Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2296. 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_exo_ircPM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=300,calcall,phase=(13,11)) 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=13,102=11/1,23; 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=13,102=11/23(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=13,102=11/23(-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 -1.71171 0.34535 0. C -1.76544 1.72553 -0.12896 C -0.59085 0.23693 -2.12166 C -1.0998 -0.42741 -1.00825 H -2.24165 -0.15581 0.81057 H -1.16316 -1.50975 -0.98508 C -0.71969 2.42911 -0.90358 C -0.07534 1.62479 -1.97549 H -0.29847 -0.31239 -3.01865 H -2.31645 2.32703 0.59468 O -2.28956 0.81245 -2.8005 O -3.37927 3.13841 -2.2179 S -3.11515 1.75035 -2.02327 C -0.38007 3.69721 -0.62816 C 0.91065 2.07502 -2.7633 H 1.33017 3.0687 -2.68343 H 1.36704 1.4841 -3.5445 H 0.38253 4.24269 -1.16336 H -0.85034 4.28156 0.14892 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 -1.711712 0.345345 0.000000 2 6 0 -1.765443 1.725532 -0.128957 3 6 0 -0.590846 0.236934 -2.121661 4 6 0 -1.099804 -0.427414 -1.008249 5 1 0 -2.241654 -0.155811 0.810572 6 1 0 -1.163159 -1.509751 -0.985083 7 6 0 -0.719695 2.429105 -0.903581 8 6 0 -0.075341 1.624786 -1.975485 9 1 0 -0.298471 -0.312392 -3.018651 10 1 0 -2.316452 2.327026 0.594679 11 8 0 -2.289561 0.812454 -2.800495 12 8 0 -3.379275 3.138412 -2.217902 13 16 0 -3.115155 1.750353 -2.023267 14 6 0 -0.380067 3.697210 -0.628160 15 6 0 0.910647 2.075024 -2.763303 16 1 0 1.330168 3.068703 -2.683434 17 1 0 1.367035 1.484099 -3.544496 18 1 0 0.382528 4.242692 -1.163356 19 1 0 -0.850344 4.281559 0.148921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387239 0.000000 3 C 2.401986 2.750722 0.000000 4 C 1.410019 2.418968 1.392869 0.000000 5 H 1.090423 2.156141 3.387832 2.164648 0.000000 6 H 2.170871 3.400405 2.161078 1.084437 2.494129 7 C 2.478429 1.479407 2.511162 2.883598 3.454920 8 C 2.866569 2.505247 1.487698 2.489296 3.952917 9 H 3.397370 3.828247 1.091711 2.167275 4.296909 10 H 2.155554 1.090438 3.837278 3.411239 2.493328 11 O 2.897391 2.871502 1.917726 2.482930 3.738935 12 O 3.937141 2.994057 4.025317 4.401632 4.617114 13 S 2.835015 2.326102 2.944869 3.136012 3.525210 14 C 3.660992 2.460891 3.774716 4.204166 4.514557 15 C 4.183826 3.771390 2.458609 3.658459 5.261769 16 H 4.885748 4.232289 3.467679 4.575352 5.946720 17 H 4.831035 4.640756 2.722715 4.021408 5.888850 18 H 4.574773 3.466966 4.232246 4.902169 5.489039 19 H 4.032110 2.729083 4.645629 4.855481 4.697210 6 7 8 9 10 6 H 0.000000 7 C 3.964579 0.000000 8 C 3.462595 1.486977 0.000000 9 H 2.513315 3.488088 2.211479 0.000000 10 H 4.306575 2.191994 3.481589 4.908659 0.000000 11 O 3.155493 2.945560 2.498659 2.297240 3.717776 12 O 5.294944 3.050233 3.642226 4.694742 3.114250 13 S 3.939085 2.729950 3.042782 3.630346 2.797163 14 C 5.277601 1.341378 2.490599 4.668834 2.668769 15 C 4.507033 2.498390 1.339979 2.688294 4.664088 16 H 5.483003 2.789068 2.135777 3.767843 4.959228 17 H 4.681412 3.495985 2.135893 2.505554 5.604585 18 H 5.959155 2.138101 2.778962 4.965347 3.747660 19 H 5.909576 2.134576 3.488864 5.607358 2.483621 11 12 13 14 15 11 O 0.000000 12 O 2.633813 0.000000 13 S 1.471511 1.426306 0.000000 14 C 4.084975 3.440172 3.635558 0.000000 15 C 3.440465 4.453278 4.106111 2.975948 0.000000 16 H 4.266943 4.732910 4.683456 2.746648 1.081561 17 H 3.791482 5.198467 4.740786 4.056506 1.080622 18 H 4.646161 4.059885 4.380067 1.079600 2.745455 19 H 4.775467 3.647482 4.031721 1.080037 4.055975 16 17 18 19 16 H 0.000000 17 H 1.803817 0.000000 18 H 2.141707 3.774774 0.000000 19 H 3.774637 5.136524 1.800987 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2955845 1.1016695 0.9363859 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5562480745 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.953540965247E-02 A.U. after 22 cycles NFock= 21 Conv=0.31D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=9.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.45D-04 Max=4.75D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=1.13D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.30D-05 Max=2.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.40D-06 Max=9.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.55D-06 Max=3.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.70D-07 Max=6.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=1.72D-07 Max=1.73D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=2.81D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=6.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16842 -1.10720 -1.07132 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74856 -0.71658 Alpha occ. eigenvalues -- -0.63357 -0.60732 -0.60121 -0.58670 -0.54655 Alpha occ. eigenvalues -- -0.53933 -0.52506 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47189 -0.45400 -0.44349 -0.43330 -0.42619 Alpha occ. eigenvalues -- -0.40268 -0.36911 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03076 -0.01505 0.02235 0.02840 0.04470 Alpha virt. eigenvalues -- 0.08417 0.10159 0.13394 0.13874 0.15207 Alpha virt. eigenvalues -- 0.16634 0.17306 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22701 0.22842 0.23895 0.27505 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29772 0.32659 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.005667 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.345801 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.877239 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.339799 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.863395 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.833275 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 3.930460 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.021835 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856822 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.832237 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.610793 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.612405 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 4.830070 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.357991 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.319904 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838872 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.843403 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841049 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 0.838983 Mulliken charges: 1 1 C -0.005667 2 C -0.345801 3 C 0.122761 4 C -0.339799 5 H 0.136605 6 H 0.166725 7 C 0.069540 8 C -0.021835 9 H 0.143178 10 H 0.167763 11 O -0.610793 12 O -0.612405 13 S 1.169930 14 C -0.357991 15 C -0.319904 16 H 0.161128 17 H 0.156597 18 H 0.158951 19 H 0.161017 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130938 2 C -0.178038 3 C 0.265940 4 C -0.173074 7 C 0.069540 8 C -0.021835 11 O -0.610793 12 O -0.612405 13 S 1.169930 14 C -0.038024 15 C -0.002179 APT charges: 1 1 C -0.005667 2 C -0.345801 3 C 0.122761 4 C -0.339799 5 H 0.136605 6 H 0.166725 7 C 0.069540 8 C -0.021835 9 H 0.143178 10 H 0.167763 11 O -0.610793 12 O -0.612405 13 S 1.169930 14 C -0.357991 15 C -0.319904 16 H 0.161128 17 H 0.156597 18 H 0.158951 19 H 0.161017 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.130938 2 C -0.178038 3 C 0.265940 4 C -0.173074 7 C 0.069540 8 C -0.021835 11 O -0.610793 12 O -0.612405 13 S 1.169930 14 C -0.038024 15 C -0.002179 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6163 Y= -1.0773 Z= 1.4839 Tot= 1.9345 N-N= 3.495562480745D+02 E-N=-6.274461635062D+02 KE=-3.453936416814D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 69.778 -17.947 123.290 -17.779 5.500 75.200 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003443 -0.000021094 -0.000002886 2 6 -0.000002885 0.000016235 -0.000010742 3 6 0.000005879 0.000007365 -0.000008113 4 6 -0.000019197 -0.000002007 0.000013856 5 1 0.000001457 -0.000000198 0.000001565 6 1 0.000002650 -0.000000587 0.000001761 7 6 0.000004901 -0.000002097 0.000000644 8 6 -0.000000382 0.000000518 0.000001624 9 1 0.000001667 -0.000002578 0.000000551 10 1 -0.000000500 0.000000699 0.000001729 11 8 0.000019276 -0.000007713 -0.000014405 12 8 -0.000000216 0.000002359 -0.000000550 13 16 -0.000014033 0.000006646 0.000017686 14 6 -0.000000442 0.000000439 0.000002724 15 6 -0.000002070 0.000001028 -0.000004144 16 1 0.000000200 0.000000052 -0.000000454 17 1 -0.000000069 0.000000142 -0.000000016 18 1 0.000000041 0.000000947 -0.000000615 19 1 0.000000281 -0.000000156 -0.000000215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021094 RMS 0.000007086 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: 13 11 0 0 Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3052 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.167524 -1.284022 1.599732 2 6 0 -0.235181 0.102501 1.458104 3 6 0 0.928368 -1.378918 -0.532313 4 6 0 0.439511 -2.052104 0.597562 5 1 0 -0.687009 -1.778272 2.421396 6 1 0 0.394769 -3.135078 0.621082 7 6 0 0.822867 0.804305 0.698513 8 6 0 1.466666 0.000974 -0.374336 9 1 0 1.228461 -1.933948 -1.423982 10 1 0 -0.779026 0.700416 2.190046 11 8 0 -0.727236 -0.820216 -1.190884 12 8 0 -1.833843 1.512206 -0.615965 13 16 0 -1.568383 0.123664 -0.414293 14 6 0 1.163662 2.071640 0.975078 15 6 0 2.454674 0.448219 -1.160570 16 1 0 2.879239 1.439719 -1.076389 17 1 0 2.908410 -0.141917 -1.943922 18 1 0 1.928300 2.616300 0.442299 19 1 0 0.692011 2.656189 1.751077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395379 0.000000 3 C 2.399084 2.740476 0.000000 4 C 1.400995 2.416209 1.403132 0.000000 5 H 1.090540 2.160877 3.390180 2.161111 0.000000 6 H 2.168027 3.402846 2.167752 1.084153 2.500459 7 C 2.480762 1.479517 2.508491 2.883787 3.452210 8 C 2.866834 2.502883 1.489572 2.492942 3.952233 9 H 3.393232 3.820443 1.092331 2.173256 4.298858 10 H 2.158796 1.090417 3.827540 3.405467 2.491162 11 O 2.883736 2.847922 1.867320 2.465235 3.737386 12 O 3.937616 2.974012 3.999425 4.398306 4.622557 13 S 2.828477 2.298640 2.916410 3.128811 3.526374 14 C 3.663703 2.463247 3.772790 4.203829 4.509838 15 C 4.182804 3.769919 2.462265 3.661082 5.259079 16 H 4.884993 4.232188 3.470826 4.576813 5.942061 17 H 4.829417 4.638500 2.728256 4.025347 5.887333 18 H 4.576532 3.468673 4.232198 4.902509 5.483514 19 H 4.035712 2.732552 4.642394 4.854109 4.692064 6 7 8 9 10 6 H 0.000000 7 C 3.963333 0.000000 8 C 3.460440 1.486884 0.000000 9 H 2.513969 3.488198 2.214142 0.000000 10 H 4.307025 2.191237 3.479713 4.902150 0.000000 11 O 3.146538 2.934572 2.480789 2.262627 3.707519 12 O 5.300401 3.047471 3.638072 4.680446 3.105694 13 S 3.942762 2.723910 3.037791 3.616017 2.781782 14 C 5.275076 1.341181 2.490057 4.669521 2.670288 15 C 4.500835 2.499156 1.339534 2.692157 4.663372 16 H 5.475653 2.789748 2.135001 3.771939 4.959745 17 H 4.675110 3.496755 2.136035 2.510766 5.603249 18 H 5.955001 2.137979 2.778476 4.967649 3.748979 19 H 5.907962 2.134124 3.488214 5.606972 2.486301 11 12 13 14 15 11 O 0.000000 12 O 2.644864 0.000000 13 S 1.483757 1.428002 0.000000 14 C 4.077955 3.439392 3.631671 0.000000 15 C 3.425551 4.451970 4.104541 2.977112 0.000000 16 H 4.257591 4.736073 4.685266 2.747916 1.081857 17 H 3.774265 5.195051 4.738352 4.057652 1.080638 18 H 4.639914 4.061115 4.378787 1.079434 2.747150 19 H 4.770198 3.645754 4.026400 1.079966 4.057068 16 17 18 19 16 H 0.000000 17 H 1.804172 0.000000 18 H 2.143605 3.776563 0.000000 19 H 3.776020 5.137591 1.800806 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2979479 1.1073900 0.9394066 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8892123758 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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_exo_ircPM6.chk" B after Tr= 2.916464 -3.072054 3.027806 Rot= 1.000000 0.000007 -0.000038 -0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.907755244731E-02 A.U. after 16 cycles NFock= 15 Conv=0.44D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=9.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=4.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.03D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.28D-05 Max=2.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.12D-06 Max=9.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.59D-06 Max=3.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.90D-07 Max=6.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.83D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=3.09D-08 Max=2.46D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.27D-09 Max=6.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000261547 -0.001382010 -0.000540982 2 6 -0.002871873 0.001054759 -0.003516363 3 6 -0.005353429 0.002579344 -0.003271407 4 6 -0.001064055 0.000013339 0.001280654 5 1 0.000280674 0.000108088 0.000124866 6 1 0.000320025 0.000080682 0.000073743 7 6 -0.000015716 0.000188865 0.000054678 8 6 -0.000020436 0.000349533 -0.000210943 9 1 -0.000168953 0.000029510 -0.000099527 10 1 -0.000059898 -0.000024948 -0.000090857 11 8 0.006086541 -0.002666843 0.001559113 12 8 0.000640942 -0.000024393 -0.000080221 13 16 0.001614899 -0.000034955 0.004325530 14 6 0.000116214 0.000011045 0.000184313 15 6 0.000148144 -0.000215551 0.000113113 16 1 0.000086188 -0.000064801 0.000067099 17 1 -0.000028387 -0.000001840 -0.000019812 18 1 0.000038518 -0.000006081 0.000047267 19 1 -0.000010943 0.000006259 -0.000000263 ------------------------------------------------------------------- Cartesian Forces: Max 0.006086541 RMS 0.001576901 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 = 0.000006238 at pt 44 Maximum DWI gradient std dev = 0.035598564 at pt 38 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 0.30509 # 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 -0.166452 -1.288620 1.597370 2 6 0 -0.247652 0.105727 1.442810 3 6 0 0.904604 -1.368456 -0.545531 4 6 0 0.435397 -2.051441 0.602022 5 1 0 -0.674461 -1.774533 2.430912 6 1 0 0.411134 -3.134656 0.625217 7 6 0 0.823021 0.805010 0.698784 8 6 0 1.466453 0.002628 -0.374953 9 1 0 1.217178 -1.931145 -1.429190 10 1 0 -0.782415 0.699314 2.184950 11 8 0 -0.707697 -0.828411 -1.185449 12 8 0 -1.831815 1.512390 -0.616254 13 16 0 -1.565540 0.123223 -0.407440 14 6 0 1.164260 2.071872 0.975796 15 6 0 2.455511 0.447432 -1.160275 16 1 0 2.883953 1.437266 -1.072812 17 1 0 2.907022 -0.141962 -1.945488 18 1 0 1.930189 2.616074 0.444724 19 1 0 0.691346 2.656594 1.750810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405235 0.000000 3 C 2.396989 2.730276 0.000000 4 C 1.390984 2.413888 1.415451 0.000000 5 H 1.090403 2.166538 3.393753 2.157152 0.000000 6 H 2.164841 3.406250 2.175689 1.083735 2.507786 7 C 2.483908 1.479497 2.505779 2.884255 3.449168 8 C 2.867710 2.500610 1.491523 2.497350 3.951544 9 H 3.389297 3.813523 1.093241 2.179788 4.301537 10 H 2.162532 1.090454 3.818014 3.399321 2.488388 11 O 2.872076 2.827013 1.816771 2.448983 3.738225 12 O 3.939444 2.954322 3.973948 4.396060 4.629099 13 S 2.823121 2.271687 2.888908 3.122808 3.528703 14 C 3.667431 2.465223 3.770638 4.203886 4.504785 15 C 4.182484 3.768276 2.465902 3.664822 5.256470 16 H 4.885211 4.231819 3.473891 4.579472 5.937511 17 H 4.828344 4.636149 2.733834 4.030490 5.886016 18 H 4.579424 3.470015 4.231891 4.903554 5.477825 19 H 4.040306 2.735599 4.638931 4.852918 4.686454 6 7 8 9 10 6 H 0.000000 7 C 3.961821 0.000000 8 C 3.457830 1.486853 0.000000 9 H 2.513709 3.488578 2.216536 0.000000 10 H 4.307744 2.190271 3.477914 4.896907 0.000000 11 O 3.138321 2.926003 2.464642 2.231721 3.701233 12 O 5.307269 3.045959 3.635407 4.670670 3.099852 13 S 3.948088 2.719152 3.034565 3.606650 2.768692 14 C 5.272384 1.340940 2.489501 4.670214 2.671238 15 C 4.494309 2.499796 1.338960 2.695072 4.662417 16 H 5.468144 2.790294 2.134126 3.775094 4.959822 17 H 4.668425 3.497426 2.136053 2.514620 5.601804 18 H 5.950714 2.137831 2.777953 4.969622 3.749743 19 H 5.906272 2.133650 3.487577 5.606804 2.488250 11 12 13 14 15 11 O 0.000000 12 O 2.658378 0.000000 13 S 1.498934 1.429787 0.000000 14 C 4.072695 3.438620 3.628000 0.000000 15 C 3.410908 4.450983 4.103745 2.978074 0.000000 16 H 4.248049 4.738412 4.686941 2.748974 1.082119 17 H 3.757002 5.192333 4.737059 4.058593 1.080652 18 H 4.634693 4.061584 4.377283 1.079277 2.748634 19 H 4.766991 3.643973 4.021137 1.079905 4.057966 16 17 18 19 16 H 0.000000 17 H 1.804454 0.000000 18 H 2.145267 3.778105 0.000000 19 H 3.777185 5.138458 1.800620 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2996719 1.1124633 0.9419303 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1665058779 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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_exo_ircPM6.chk" B after Tr= 0.000200 0.000030 0.000091 Rot= 1.000000 0.000021 -0.000044 -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) = 0.754529351133E-02 A.U. after 16 cycles NFock= 15 Conv=0.47D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=8.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.52D-04 Max=4.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.85D-05 Max=1.19D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.10D-05 Max=2.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.76D-06 Max=8.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.46D-06 Max=2.52D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.22D-07 Max=5.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.73D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.23D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=7.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000408029 -0.002487130 -0.000960487 2 6 -0.006405444 0.001869576 -0.007846915 3 6 -0.012127207 0.005477567 -0.006914529 4 6 -0.002054262 0.000089780 0.002283053 5 1 0.000599537 0.000213993 0.000353405 6 1 0.000726387 0.000102350 0.000170000 7 6 0.000120827 0.000389586 0.000136926 8 6 -0.000029386 0.000798091 -0.000347047 9 1 -0.000438377 0.000117781 -0.000187410 10 1 -0.000147159 -0.000057504 -0.000227491 11 8 0.013479619 -0.005880642 0.003340723 12 8 0.001398558 0.000119133 -0.000193917 13 16 0.003607115 -0.000313295 0.009636697 14 6 0.000277570 0.000077924 0.000379429 15 6 0.000395979 -0.000410612 0.000198983 16 1 0.000196838 -0.000120158 0.000147126 17 1 -0.000065232 0.000000506 -0.000058192 18 1 0.000088022 -0.000009413 0.000098490 19 1 -0.000031413 0.000022468 -0.000008842 ------------------------------------------------------------------- Cartesian Forces: Max 0.013479619 RMS 0.003469606 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 = 0.000004262 at pt 70 Maximum DWI gradient std dev = 0.011275046 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 = 0.30506 NET REACTION COORDINATE UP TO THIS POINT = 0.61015 # 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 -0.165562 -1.293295 1.595354 2 6 0 -0.260066 0.109126 1.427536 3 6 0 0.880990 -1.357907 -0.558770 4 6 0 0.431414 -2.051014 0.606472 5 1 0 -0.661385 -1.770429 2.440809 6 1 0 0.428159 -3.134070 0.629289 7 6 0 0.823372 0.805690 0.699095 8 6 0 1.466449 0.004178 -0.375473 9 1 0 1.207412 -1.928567 -1.433609 10 1 0 -0.785711 0.698252 2.179915 11 8 0 -0.688108 -0.837049 -1.180860 12 8 0 -1.829812 1.512737 -0.616553 13 16 0 -1.562982 0.122961 -0.400371 14 6 0 1.164827 2.072094 0.976506 15 6 0 2.456336 0.446688 -1.159947 16 1 0 2.888486 1.434885 -1.069489 17 1 0 2.905622 -0.141982 -1.946987 18 1 0 1.932032 2.615859 0.447018 19 1 0 0.690622 2.657076 1.750483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415584 0.000000 3 C 2.395766 2.720221 0.000000 4 C 1.381451 2.412156 1.428392 0.000000 5 H 1.090088 2.172673 3.398024 2.153539 0.000000 6 H 2.161999 3.410157 2.184329 1.083301 2.515597 7 C 2.487369 1.479752 2.503336 2.884955 3.445934 8 C 2.868982 2.498542 1.493866 2.501865 3.950741 9 H 3.385742 3.806815 1.094326 2.186115 4.304478 10 H 2.166231 1.090617 3.808684 3.393461 2.485540 11 O 2.861569 2.807525 1.766454 2.433433 3.740107 12 O 3.941583 2.934711 3.948719 4.394230 4.635933 13 S 2.818063 2.244777 2.862002 3.117292 3.531304 14 C 3.671341 2.467183 3.768625 4.204145 4.499357 15 C 4.182532 3.766677 2.469755 3.668659 5.253688 16 H 4.885853 4.231566 3.477148 4.582307 5.932774 17 H 4.827615 4.633793 2.739480 4.035624 5.884567 18 H 4.582582 3.471371 4.231680 4.904792 5.471795 19 H 4.045065 2.738640 4.635620 4.852016 4.680521 6 7 8 9 10 6 H 0.000000 7 C 3.960148 0.000000 8 C 3.454879 1.486831 0.000000 9 H 2.513169 3.488850 2.218616 0.000000 10 H 4.308667 2.189410 3.476201 4.891858 0.000000 11 O 3.130334 2.918457 2.449169 2.201884 3.696145 12 O 5.314449 3.044705 3.633071 4.662069 3.094151 13 S 3.953870 2.714705 3.031861 3.598810 2.755537 14 C 5.269476 1.340645 2.488996 4.670734 2.672121 15 C 4.487392 2.500298 1.338316 2.697506 4.661419 16 H 5.460256 2.790783 2.133253 3.777751 4.959937 17 H 4.661288 3.497941 2.135939 2.517808 5.600290 18 H 5.946136 2.137612 2.777434 4.971282 3.750503 19 H 5.904518 2.133230 3.487043 5.606571 2.490173 11 12 13 14 15 11 O 0.000000 12 O 2.672719 0.000000 13 S 1.515317 1.431577 0.000000 14 C 4.068257 3.437816 3.624341 0.000000 15 C 3.396461 4.450033 4.103251 2.978988 0.000000 16 H 4.238645 4.740627 4.688755 2.750114 1.082344 17 H 3.739648 5.189651 4.736099 4.059472 1.080659 18 H 4.630086 4.061961 4.375812 1.079186 2.750006 19 H 4.764723 3.642109 4.015799 1.079868 4.058838 16 17 18 19 16 H 0.000000 17 H 1.804663 0.000000 18 H 2.146927 3.779527 0.000000 19 H 3.778439 5.139284 1.800505 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3011697 1.1172347 0.9442442 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.4240047702 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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_exo_ircPM6.chk" B after Tr= 0.000226 0.000034 0.000099 Rot= 1.000000 0.000026 -0.000044 -0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.483594054890E-02 A.U. after 16 cycles NFock= 15 Conv=0.48D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=9.63D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.96D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.31D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=5.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.78D-05 Max=1.06D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.78D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.93D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.21D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.99D-07 Max=6.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.22D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.88D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.20D-09 Max=6.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000443573 -0.003514583 -0.001213845 2 6 -0.009984577 0.002682127 -0.012259918 3 6 -0.018856950 0.008379330 -0.010465045 4 6 -0.002947743 0.000103023 0.003180449 5 1 0.000947167 0.000338106 0.000618392 6 1 0.001179452 0.000127567 0.000265176 7 6 0.000357926 0.000574418 0.000216085 8 6 0.000052268 0.001200378 -0.000428748 9 1 -0.000614246 0.000180393 -0.000244390 10 1 -0.000238907 -0.000079935 -0.000360505 11 8 0.020875509 -0.009379494 0.004425257 12 8 0.002177761 0.000393565 -0.000342665 13 16 0.005238015 -0.000407839 0.015462480 14 6 0.000429815 0.000142804 0.000596551 15 6 0.000658269 -0.000591945 0.000297080 16 1 0.000303484 -0.000178599 0.000218074 17 1 -0.000103348 0.000003260 -0.000094692 18 1 0.000137648 -0.000014007 0.000150821 19 1 -0.000055114 0.000041432 -0.000020557 ------------------------------------------------------------------- Cartesian Forces: Max 0.020875509 RMS 0.005376578 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 = 0.000004336 at pt 26 Maximum DWI gradient std dev = 0.006970126 at pt 25 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 0.91525 # 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 -0.164942 -1.297695 1.593733 2 6 0 -0.272617 0.112483 1.412107 3 6 0 0.857446 -1.347418 -0.571820 4 6 0 0.427706 -2.050732 0.610559 5 1 0 -0.647586 -1.765810 2.451176 6 1 0 0.446069 -3.133202 0.633313 7 6 0 0.823871 0.806378 0.699354 8 6 0 1.466544 0.005662 -0.375952 9 1 0 1.198817 -1.926061 -1.437314 10 1 0 -0.789404 0.697282 2.174460 11 8 0 -0.668557 -0.845939 -1.177052 12 8 0 -1.827738 1.513179 -0.616903 13 16 0 -1.560585 0.122773 -0.392965 14 6 0 1.165372 2.072293 0.977274 15 6 0 2.457183 0.445944 -1.159574 16 1 0 2.893093 1.432403 -1.066249 17 1 0 2.904100 -0.141993 -1.948498 18 1 0 1.934024 2.615569 0.449398 19 1 0 0.689769 2.657672 1.750078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425897 0.000000 3 C 2.395280 2.710040 0.000000 4 C 1.372926 2.410897 1.441300 0.000000 5 H 1.089626 2.179047 3.402745 2.150651 0.000000 6 H 2.159821 3.414308 2.193307 1.082865 2.523979 7 C 2.490941 1.480470 2.501169 2.885811 3.442414 8 C 2.870565 2.496647 1.496727 2.506221 3.949723 9 H 3.382592 3.799996 1.095647 2.191789 4.307579 10 H 2.169592 1.090982 3.799337 3.388026 2.482641 11 O 2.852185 2.789101 1.716529 2.418444 3.743079 12 O 3.943706 2.915001 3.923680 4.392625 4.643020 13 S 2.812920 2.217488 2.835546 3.111990 3.534041 14 C 3.675129 2.469362 3.766820 4.204517 4.493354 15 C 4.182884 3.765175 2.474018 3.672267 5.250615 16 H 4.886770 4.231567 3.480766 4.584981 5.927668 17 H 4.827221 4.631409 2.745376 4.040370 5.882889 18 H 4.585716 3.472969 4.231687 4.906051 5.465190 19 H 4.049680 2.741970 4.632502 4.851417 4.674104 6 7 8 9 10 6 H 0.000000 7 C 3.958204 0.000000 8 C 3.451442 1.486761 0.000000 9 H 2.512233 3.488861 2.220297 0.000000 10 H 4.309772 2.188720 3.474513 4.886702 0.000000 11 O 3.122721 2.911767 2.434264 2.172898 3.691716 12 O 5.321851 3.043539 3.630835 4.654190 3.087966 13 S 3.959960 2.710370 3.029441 3.592030 2.741615 14 C 5.266202 1.340300 2.488552 4.670994 2.673024 15 C 4.479878 2.500647 1.337639 2.699450 4.660395 16 H 5.451714 2.791226 2.132403 3.779886 4.960180 17 H 4.653493 3.498268 2.135713 2.520357 5.598673 18 H 5.941061 2.137309 2.776933 4.972586 3.751363 19 H 5.902608 2.132908 3.486623 5.606175 2.492224 11 12 13 14 15 11 O 0.000000 12 O 2.687547 0.000000 13 S 1.532615 1.433439 0.000000 14 C 4.064541 3.436964 3.620638 0.000000 15 C 3.382236 4.449049 4.102997 2.979917 0.000000 16 H 4.229477 4.742857 4.690809 2.751448 1.082510 17 H 3.722170 5.186814 4.735314 4.060342 1.080651 18 H 4.626100 4.062403 4.374460 1.079179 2.751319 19 H 4.763237 3.640097 4.010291 1.079858 4.059750 16 17 18 19 16 H 0.000000 17 H 1.804773 0.000000 18 H 2.148693 3.780886 0.000000 19 H 3.779897 5.140122 1.800475 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3025672 1.1217846 0.9464174 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.6706070293 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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_exo_ircPM6.chk" B after Tr= 0.000251 0.000041 0.000106 Rot= 1.000000 0.000031 -0.000043 -0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106351699026E-02 A.U. after 16 cycles NFock= 15 Conv=0.60D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.38D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=6.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.17D-04 Max=4.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.84D-05 Max=9.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.73D-06 Max=6.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.91D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.39D-07 Max=6.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.14D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.49D-08 Max=2.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.12D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000296967 -0.004066943 -0.001209265 2 6 -0.013075949 0.003274579 -0.016029598 3 6 -0.024149143 0.010618252 -0.013142561 4 6 -0.003469626 0.000079810 0.003604429 5 1 0.001271640 0.000472892 0.000858931 6 1 0.001598741 0.000174923 0.000336732 7 6 0.000573584 0.000742562 0.000191060 8 6 0.000098307 0.001494929 -0.000509961 9 1 -0.000707009 0.000232263 -0.000264408 10 1 -0.000358461 -0.000087804 -0.000516794 11 8 0.026671253 -0.012272219 0.004634796 12 8 0.002956583 0.000604854 -0.000537139 13 16 0.006466518 -0.000460180 0.020979017 14 6 0.000545541 0.000173247 0.000851855 15 6 0.000906510 -0.000777849 0.000421670 16 1 0.000408861 -0.000239758 0.000282342 17 1 -0.000144942 0.000002994 -0.000128431 18 1 0.000194507 -0.000028843 0.000213048 19 1 -0.000083882 0.000062290 -0.000035723 ------------------------------------------------------------------- Cartesian Forces: Max 0.026671253 RMS 0.006931043 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 = 0.000008487 at pt 27 Maximum DWI gradient std dev = 0.005789624 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 1.22035 # 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 -0.164630 -1.301588 1.592484 2 6 0 -0.285510 0.115680 1.396312 3 6 0 0.834061 -1.337116 -0.584529 4 6 0 0.424359 -2.050501 0.614088 5 1 0 -0.632888 -1.760492 2.462055 6 1 0 0.465056 -3.131894 0.637276 7 6 0 0.824434 0.807100 0.699479 8 6 0 1.466629 0.007104 -0.376444 9 1 0 1.191116 -1.923495 -1.440428 10 1 0 -0.793967 0.696478 2.168097 11 8 0 -0.649202 -0.854918 -1.174045 12 8 0 -1.825487 1.513628 -0.617340 13 16 0 -1.558240 0.122591 -0.385065 14 6 0 1.165905 2.072452 0.978164 15 6 0 2.458092 0.445147 -1.159131 16 1 0 2.898042 1.429646 -1.062894 17 1 0 2.902368 -0.142027 -1.950085 18 1 0 1.936363 2.615097 0.452114 19 1 0 0.688717 2.658400 1.749574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435878 0.000000 3 C 2.395420 2.699591 0.000000 4 C 1.365664 2.410006 1.453773 0.000000 5 H 1.089042 2.185521 3.407765 2.148688 0.000000 6 H 2.158459 3.418512 2.202317 1.082407 2.532991 7 C 2.494449 1.481760 2.499287 2.886734 3.438458 8 C 2.872344 2.494884 1.500123 2.510222 3.948348 9 H 3.379848 3.792856 1.097220 2.196607 4.310793 10 H 2.172478 1.091561 3.789846 3.383068 2.479730 11 O 2.843942 2.771474 1.667368 2.404032 3.747206 12 O 3.945531 2.894924 3.898848 4.391041 4.650251 13 S 2.807337 2.189337 2.809562 3.106660 3.536718 14 C 3.678568 2.471924 3.765274 4.204900 4.486542 15 C 4.183436 3.763800 2.478730 3.675409 5.247093 16 H 4.887805 4.231926 3.484799 4.587243 5.921969 17 H 4.827096 4.628969 2.751522 4.044475 5.880854 18 H 4.588577 3.474955 4.231984 4.907157 5.457719 19 H 4.053935 2.745785 4.629613 4.851078 4.666999 6 7 8 9 10 6 H 0.000000 7 C 3.955843 0.000000 8 C 3.447330 1.486614 0.000000 9 H 2.510825 3.488525 2.221527 0.000000 10 H 4.311030 2.188218 3.472783 4.881215 0.000000 11 O 3.115618 2.905856 2.419915 2.144665 3.687505 12 O 5.329308 3.042248 3.628454 4.646632 3.080654 13 S 3.966179 2.705906 3.027086 3.585975 2.726187 14 C 5.262377 1.339920 2.488185 4.670955 2.674013 15 C 4.471520 2.500856 1.336966 2.700892 4.659345 16 H 5.442210 2.791661 2.131615 3.781492 4.960621 17 H 4.644807 3.498405 2.135399 2.522253 5.596910 18 H 5.935228 2.136920 2.776471 4.973523 3.752386 19 H 5.900401 2.132705 3.486327 5.605558 2.494524 11 12 13 14 15 11 O 0.000000 12 O 2.702513 0.000000 13 S 1.550600 1.435395 0.000000 14 C 4.061541 3.436037 3.616811 0.000000 15 C 3.368333 4.447948 4.102944 2.980923 0.000000 16 H 4.220726 4.745239 4.693218 2.753074 1.082616 17 H 3.704605 5.183629 4.734589 4.061264 1.080630 18 H 4.622829 4.063063 4.373295 1.079258 2.752635 19 H 4.762455 3.637858 4.004477 1.079869 4.060757 16 17 18 19 16 H 0.000000 17 H 1.804794 0.000000 18 H 2.150667 3.782256 0.000000 19 H 3.781657 5.141023 1.800527 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3039846 1.1261796 0.9485072 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9134207377 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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_exo_ircPM6.chk" B after Tr= 0.000276 0.000051 0.000110 Rot= 1.000000 0.000036 -0.000041 -0.000047 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.346260514090E-02 A.U. after 16 cycles NFock= 15 Conv=0.39D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.79D-03 Max=4.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.93D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.09D-05 Max=7.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=1.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.87D-06 Max=4.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.08D-07 Max=5.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.15D-07 Max=9.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.43D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=3.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004257 -0.003951697 -0.001029055 2 6 -0.015332546 0.003489332 -0.018729745 3 6 -0.026970559 0.011725478 -0.014401695 4 6 -0.003514901 0.000120292 0.003439045 5 1 0.001530272 0.000607669 0.001032260 6 1 0.001923811 0.000244950 0.000376621 7 6 0.000662252 0.000881549 0.000024841 8 6 0.000036504 0.001656638 -0.000608101 9 1 -0.000720060 0.000269538 -0.000253487 10 1 -0.000509788 -0.000076726 -0.000694841 11 8 0.029661164 -0.013883356 0.003922317 12 8 0.003716035 0.000632157 -0.000778153 13 16 0.007304847 -0.000609939 0.025568548 14 6 0.000615652 0.000149704 0.001144007 15 6 0.001127240 -0.000975927 0.000566696 16 1 0.000509766 -0.000302894 0.000341338 17 1 -0.000187214 -0.000001637 -0.000157514 18 1 0.000260414 -0.000057081 0.000289952 19 1 -0.000117143 0.000081951 -0.000053033 ------------------------------------------------------------------- Cartesian Forces: Max 0.029661164 RMS 0.007880504 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 = 0.000010611 at pt 28 Maximum DWI gradient std dev = 0.004919179 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 1.52544 # 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 -0.164631 -1.304827 1.591517 2 6 0 -0.299006 0.118673 1.379847 3 6 0 0.811125 -1.327138 -0.596758 4 6 0 0.421416 -2.050204 0.616993 5 1 0 -0.617055 -1.754236 2.473494 6 1 0 0.485373 -3.129959 0.641227 7 6 0 0.824958 0.807881 0.699395 8 6 0 1.466614 0.008524 -0.376996 9 1 0 1.184207 -1.920831 -1.443053 10 1 0 -0.799857 0.695921 2.160335 11 8 0 -0.630325 -0.863807 -1.171971 12 8 0 -1.822920 1.513990 -0.617913 13 16 0 -1.555858 0.122351 -0.376453 14 6 0 1.166438 2.072547 0.979252 15 6 0 2.459107 0.444232 -1.158588 16 1 0 2.903602 1.426437 -1.059219 17 1 0 2.900345 -0.142127 -1.951809 18 1 0 1.939264 2.614321 0.455472 19 1 0 0.687379 2.659265 1.748947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445411 0.000000 3 C 2.396069 2.688815 0.000000 4 C 1.359682 2.409353 1.465568 0.000000 5 H 1.088365 2.192032 3.412998 2.147700 0.000000 6 H 2.157931 3.422634 2.211083 1.081919 2.542669 7 C 2.497739 1.483683 2.497700 2.887609 3.433841 8 C 2.874177 2.493199 1.503979 2.513725 3.946427 9 H 3.377490 3.785269 1.099035 2.200540 4.314121 10 H 2.174869 1.092349 3.780157 3.378552 2.476843 11 O 2.836941 2.754417 1.619667 2.390416 3.752659 12 O 3.946800 2.874068 3.874357 4.389250 4.657489 13 S 2.800938 2.159694 2.784270 3.101055 3.539085 14 C 3.681476 2.475000 3.764028 4.205159 4.478602 15 C 4.184051 3.762556 2.483797 3.677918 5.242904 16 H 4.888788 4.232727 3.489198 4.588895 5.915383 17 H 4.827122 4.626423 2.757762 4.047788 5.878290 18 H 4.590935 3.477438 4.232609 4.907926 5.448987 19 H 4.057675 2.750236 4.626991 4.850892 4.658917 6 7 8 9 10 6 H 0.000000 7 C 3.952883 0.000000 8 C 3.442337 1.486375 0.000000 9 H 2.508901 3.487837 2.222305 0.000000 10 H 4.312408 2.187899 3.470944 4.875274 0.000000 11 O 3.109327 2.900758 2.406262 2.117383 3.683171 12 O 5.336657 3.040583 3.625672 4.639144 3.071572 13 S 3.972382 2.701052 3.024614 3.580528 2.708470 14 C 5.257773 1.339519 2.487912 4.670647 2.675140 15 C 4.462040 2.500956 1.336327 2.701817 4.658265 16 H 5.431398 2.792149 2.130924 3.782572 4.961329 17 H 4.634983 3.498375 2.135021 2.523441 5.594957 18 H 5.928326 2.136446 2.776072 4.974144 3.753611 19 H 5.897708 2.132630 3.486154 5.604728 2.497165 11 12 13 14 15 11 O 0.000000 12 O 2.717201 0.000000 13 S 1.569066 1.437457 0.000000 14 C 4.059346 3.434994 3.612768 0.000000 15 C 3.354957 4.446624 4.103082 2.982073 0.000000 16 H 4.212667 4.747886 4.696125 2.755097 1.082671 17 H 3.687086 5.179887 4.733861 4.062306 1.080605 18 H 4.620468 4.064100 4.372401 1.079409 2.754035 19 H 4.762367 3.635282 3.998170 1.079892 4.061914 16 17 18 19 16 H 0.000000 17 H 1.804749 0.000000 18 H 2.152976 3.783739 0.000000 19 H 3.783821 5.142043 1.800642 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3055456 1.1304696 0.9505574 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1575291530 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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_exo_ircPM6.chk" B after Tr= 0.000303 0.000063 0.000113 Rot= 1.000000 0.000041 -0.000037 -0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.832488604811E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=8.45D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=4.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.72D-04 Max=4.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.55D-05 Max=6.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.43D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.01D-07 Max=5.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=7.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.21D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.79D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000340382 -0.003232286 -0.000827545 2 6 -0.016601611 0.003337845 -0.020213465 3 6 -0.026756770 0.011517752 -0.014091672 4 6 -0.003131190 0.000288454 0.002838893 5 1 0.001695883 0.000732972 0.001112553 6 1 0.002117967 0.000331634 0.000389517 7 6 0.000552466 0.000979277 -0.000267653 8 6 -0.000134292 0.001687635 -0.000714768 9 1 -0.000655406 0.000282471 -0.000219227 10 1 -0.000677629 -0.000047191 -0.000876456 11 8 0.029260473 -0.013903120 0.002319318 12 8 0.004446026 0.000427343 -0.001054058 13 16 0.007714020 -0.000901701 0.028898206 14 6 0.000641891 0.000060728 0.001461378 15 6 0.001314698 -0.001184786 0.000718447 16 1 0.000598171 -0.000364045 0.000392976 17 1 -0.000223777 -0.000011322 -0.000178650 18 1 0.000332559 -0.000097715 0.000381966 19 1 -0.000153096 0.000096055 -0.000069758 ------------------------------------------------------------------- Cartesian Forces: Max 0.029260473 RMS 0.008128528 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 = 0.000011149 at pt 19 Maximum DWI gradient std dev = 0.004634040 at pt 71 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 = 0.30506 NET REACTION COORDINATE UP TO THIS POINT = 1.83050 # 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 -0.164932 -1.307281 1.590685 2 6 0 -0.313436 0.121467 1.362294 3 6 0 0.789199 -1.317684 -0.608338 4 6 0 0.418917 -2.049700 0.619295 5 1 0 -0.599773 -1.746689 2.485536 6 1 0 0.507358 -3.127173 0.645314 7 6 0 0.825305 0.808747 0.699011 8 6 0 1.466422 0.009946 -0.377652 9 1 0 1.178188 -1.918128 -1.445254 10 1 0 -0.807578 0.695715 2.150631 11 8 0 -0.612400 -0.872377 -1.171134 12 8 0 -1.819839 1.514155 -0.618683 13 16 0 -1.553375 0.121988 -0.366812 14 6 0 1.166985 2.072531 0.980641 15 6 0 2.460289 0.443119 -1.157904 16 1 0 2.910071 1.422568 -1.055006 17 1 0 2.897967 -0.142354 -1.953719 18 1 0 1.943002 2.613076 0.459888 19 1 0 0.685630 2.660260 1.748168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454488 0.000000 3 C 2.397118 2.677750 0.000000 4 C 1.354867 2.408807 1.476495 0.000000 5 H 1.087623 2.198560 3.418383 2.147650 0.000000 6 H 2.158172 3.426576 2.219308 1.081409 2.553017 7 C 2.500645 1.486280 2.496432 2.888291 3.428232 8 C 2.875892 2.491533 1.508128 2.516607 3.943700 9 H 3.375504 3.777196 1.101033 2.203670 4.317597 10 H 2.176816 1.093350 3.770329 3.374402 2.474001 11 O 2.831432 2.737765 1.574648 2.378096 3.759762 12 O 3.947217 2.851859 3.850519 4.386990 4.664529 13 S 2.793273 2.127735 2.760189 3.094927 3.540790 14 C 3.683651 2.478701 3.763128 4.205112 4.469070 15 C 4.184546 3.761436 2.488974 3.679644 5.237737 16 H 4.889520 4.234052 3.493794 4.589747 5.907507 17 H 4.827132 4.623705 2.763757 4.050192 5.874952 18 H 4.592525 3.480512 4.233585 4.908128 5.438428 19 H 4.060743 2.755449 4.624703 4.850692 4.649426 6 7 8 9 10 6 H 0.000000 7 C 3.949106 0.000000 8 C 3.436245 1.486040 0.000000 9 H 2.506447 3.486867 2.222684 0.000000 10 H 4.313874 2.187758 3.468943 4.868863 0.000000 11 O 3.104423 2.896656 2.393660 2.091636 3.678468 12 O 5.343731 3.038207 3.622189 4.631625 3.060002 13 S 3.978450 2.695502 3.021894 3.575828 2.687544 14 C 5.252092 1.339108 2.487745 4.670166 2.676452 15 C 4.451125 2.500997 1.335741 2.702192 4.657162 16 H 5.418880 2.792777 2.130360 3.783115 4.962392 17 H 4.623757 3.498213 2.134597 2.523797 5.592773 18 H 5.919958 2.135890 2.775767 4.974566 3.755073 19 H 5.894272 2.132684 3.486102 5.603765 2.500216 11 12 13 14 15 11 O 0.000000 12 O 2.731052 0.000000 13 S 1.587806 1.439642 0.000000 14 C 4.058181 3.433765 3.608408 0.000000 15 C 3.342472 4.444927 4.103468 2.983453 0.000000 16 H 4.205718 4.750875 4.699731 2.757655 1.082688 17 H 3.669884 5.175330 4.733138 4.063556 1.080585 18 H 4.619382 4.065700 4.371910 1.079618 2.755639 19 H 4.763058 3.632205 3.991128 1.079919 4.063297 16 17 18 19 16 H 0.000000 17 H 1.804664 0.000000 18 H 2.155791 3.785479 0.000000 19 H 3.786529 5.143253 1.800799 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3073848 1.1346786 0.9525983 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.4052798448 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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_exo_ircPM6.chk" B after Tr= 0.000337 0.000077 0.000117 Rot= 1.000000 0.000048 -0.000031 -0.000055 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130892412112E-01 A.U. after 15 cycles NFock= 14 Conv=0.98D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=8.50D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.65D-03 Max=4.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=1.02D-07 Max=7.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.00D-08 Max=1.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.35D-09 Max=4.56D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000643158 -0.002090368 -0.000738312 2 6 -0.016829396 0.002932664 -0.020459612 3 6 -0.023461257 0.010048750 -0.012374384 4 6 -0.002418043 0.000590032 0.002057671 5 1 0.001749890 0.000839123 0.001086635 6 1 0.002160528 0.000423316 0.000388323 7 6 0.000213955 0.001031669 -0.000652683 8 6 -0.000361933 0.001606656 -0.000809050 9 1 -0.000517987 0.000261259 -0.000169734 10 1 -0.000834705 -0.000003026 -0.001031852 11 8 0.025493056 -0.012338931 -0.000037329 12 8 0.005138878 0.000003657 -0.001348367 13 16 0.007580438 -0.001322375 0.030788744 14 6 0.000628657 -0.000100658 0.001789611 15 6 0.001468835 -0.001391400 0.000862961 16 1 0.000662434 -0.000416256 0.000430675 17 1 -0.000245926 -0.000026487 -0.000186813 18 1 0.000404794 -0.000147806 0.000486130 19 1 -0.000189060 0.000100182 -0.000082614 ------------------------------------------------------------------- Cartesian Forces: Max 0.030788744 RMS 0.007717644 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= -0.0008652023 Current lowest Hessian eigenvalue = 0.0001212376 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010574 at pt 19 Maximum DWI gradient std dev = 0.005031461 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 = 0.30496 NET REACTION COORDINATE UP TO THIS POINT = 2.13546 # 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 -0.165521 -1.308753 1.589779 2 6 0 -0.329156 0.124105 1.343184 3 6 0 0.769264 -1.309103 -0.619012 4 6 0 0.416972 -2.048805 0.621057 5 1 0 -0.580766 -1.737361 2.498126 6 1 0 0.531332 -3.123261 0.649834 7 6 0 0.825267 0.809742 0.698183 8 6 0 1.465994 0.011395 -0.378456 9 1 0 1.173405 -1.915564 -1.447046 10 1 0 -0.817699 0.696017 2.138391 11 8 0 -0.596230 -0.880270 -1.172062 12 8 0 -1.815943 1.513976 -0.619750 13 16 0 -1.550787 0.121412 -0.355723 14 6 0 1.167560 2.072319 0.982496 15 6 0 2.461735 0.441700 -1.157016 16 1 0 2.917780 1.417797 -1.050038 17 1 0 2.895210 -0.142816 -1.955826 18 1 0 1.947969 2.611116 0.465981 19 1 0 0.683284 2.661347 1.747221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463103 0.000000 3 C 2.398454 2.666613 0.000000 4 C 1.351072 2.408259 1.486284 0.000000 5 H 1.086842 2.205052 3.423819 2.148456 0.000000 6 H 2.159060 3.430242 2.226601 1.080908 2.563916 7 C 2.502924 1.489569 2.495525 2.888589 3.421178 8 C 2.877253 2.489842 1.512288 2.518710 3.939809 9 H 3.373907 3.768730 1.103071 2.206127 4.321256 10 H 2.178398 1.094583 3.760615 3.370573 2.471209 11 O 2.827874 2.721500 1.534383 2.367979 3.768968 12 O 3.946354 2.827611 3.827932 4.383939 4.670975 13 S 2.783759 2.092528 2.738307 3.088044 3.541247 14 C 3.684773 2.483101 3.762643 4.204484 4.457291 15 C 4.184667 3.760443 2.493836 3.680382 5.231174 16 H 4.889730 4.236006 3.498270 4.589546 5.897823 17 H 4.826883 4.620742 2.768925 4.051517 5.870492 18 H 4.592944 3.484251 4.234935 4.907429 5.425252 19 H 4.062875 2.761499 4.622870 4.850227 4.637921 6 7 8 9 10 6 H 0.000000 7 C 3.944268 0.000000 8 C 3.428855 1.485611 0.000000 9 H 2.503537 3.485757 2.222761 0.000000 10 H 4.315388 2.187800 3.466768 4.862120 0.000000 11 O 3.101888 2.893892 2.382781 2.068588 3.673259 12 O 5.350281 3.034614 3.617607 4.624107 3.045142 13 S 3.984252 2.688893 3.018872 3.572321 2.662366 14 C 5.244950 1.338693 2.487701 4.669681 2.677976 15 C 4.438481 2.501049 1.335222 2.701964 4.656079 16 H 5.404250 2.793675 2.129946 3.783089 4.963955 17 H 4.610905 3.497971 2.134136 2.523115 5.590345 18 H 5.909631 2.135258 2.775594 4.974983 3.756791 19 H 5.889740 2.132857 3.486170 5.602828 2.503695 11 12 13 14 15 11 O 0.000000 12 O 2.743203 0.000000 13 S 1.606536 1.441961 0.000000 14 C 4.058430 3.432234 3.603648 0.000000 15 C 3.331513 4.442629 4.104264 2.985182 0.000000 16 H 4.200508 4.754212 4.704336 2.760953 1.082676 17 H 3.653529 5.169625 4.732551 4.065136 1.080583 18 H 4.620163 4.068116 4.372084 1.079874 2.757614 19 H 4.764706 3.628381 3.983054 1.079946 4.065011 16 17 18 19 16 H 0.000000 17 H 1.804571 0.000000 18 H 2.159365 3.787685 0.000000 19 H 3.789993 5.144756 1.800980 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3096599 1.1387813 0.9546454 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.6550946078 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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_exo_ircPM6.chk" B after Tr= 0.000381 0.000091 0.000126 Rot= 1.000000 0.000057 -0.000022 -0.000059 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.173894294224E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=8.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.60D-03 Max=4.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.07D-05 Max=5.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.67D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.43D-06 Max=3.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.28D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=9.41D-08 Max=7.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.82D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.05D-09 Max=4.41D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000836098 -0.000731938 -0.000829556 2 6 -0.015975297 0.002421076 -0.019440111 3 6 -0.017737060 0.007622241 -0.009689515 4 6 -0.001473220 0.000983910 0.001320905 5 1 0.001675829 0.000913069 0.000950531 6 1 0.002041018 0.000503657 0.000387741 7 6 -0.000336547 0.001043911 -0.001094041 8 6 -0.000568886 0.001433593 -0.000870841 9 1 -0.000327501 0.000204273 -0.000113637 10 1 -0.000943551 0.000049815 -0.001121036 11 8 0.019108635 -0.009504085 -0.002789036 12 8 0.005776174 -0.000578841 -0.001644870 13 16 0.006730665 -0.001847597 0.031056524 14 6 0.000579673 -0.000334600 0.002112107 15 6 0.001594367 -0.001568581 0.000987909 16 1 0.000688170 -0.000449629 0.000443809 17 1 -0.000242952 -0.000047448 -0.000175082 18 1 0.000467627 -0.000203092 0.000595674 19 1 -0.000221045 0.000090266 -0.000087476 ------------------------------------------------------------------- Cartesian Forces: Max 0.031056524 RMS 0.006824561 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 = 0.000008959 at pt 33 Maximum DWI gradient std dev = 0.005890111 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 = 0.30472 NET REACTION COORDINATE UP TO THIS POINT = 2.44017 # 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 -0.166367 -1.308906 1.588514 2 6 0 -0.346275 0.126673 1.322347 3 6 0 0.752752 -1.301931 -0.628416 4 6 0 0.415834 -2.047271 0.622364 5 1 0 -0.560185 -1.725737 2.510836 6 1 0 0.557206 -3.117944 0.655264 7 6 0 0.824522 0.810924 0.696683 8 6 0 1.465294 0.012870 -0.379462 9 1 0 1.170396 -1.913453 -1.448418 10 1 0 -0.830606 0.697053 2.123269 11 8 0 -0.583014 -0.886913 -1.175443 12 8 0 -1.810806 1.513240 -0.621270 13 16 0 -1.548250 0.120477 -0.342805 14 6 0 1.168168 2.071765 0.985054 15 6 0 2.463585 0.439847 -1.155835 16 1 0 2.926975 1.411912 -1.044183 17 1 0 2.892213 -0.143698 -1.958004 18 1 0 1.954656 2.608093 0.474622 19 1 0 0.680102 2.662410 1.746148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471087 0.000000 3 C 2.399918 2.655983 0.000000 4 C 1.348179 2.407659 1.494489 0.000000 5 H 1.086056 2.211264 3.429040 2.149959 0.000000 6 H 2.160354 3.433484 2.232482 1.080466 2.574868 7 C 2.504177 1.493458 2.495034 2.888223 3.412215 8 C 2.877904 2.488148 1.516046 2.519762 3.934353 9 H 3.372739 3.760258 1.104893 2.208033 4.325024 10 H 2.179689 1.096078 3.751630 3.367142 2.468450 11 O 2.826858 2.705985 1.501915 2.361406 3.780581 12 O 3.943581 2.800905 3.807502 4.379703 4.676015 13 S 2.771773 2.053658 2.720189 3.080310 3.539497 14 C 3.684302 2.488109 3.762669 4.202857 4.442548 15 C 4.184045 3.759624 2.497781 3.679814 5.222778 16 H 4.889039 4.238687 3.502149 4.587936 5.885854 17 H 4.826014 4.617532 2.772472 4.051462 5.864506 18 H 4.591554 3.488604 4.236691 4.905325 5.408574 19 H 4.063583 2.768216 4.621670 4.849106 4.623732 6 7 8 9 10 6 H 0.000000 7 C 3.938169 0.000000 8 C 3.420128 1.485115 0.000000 9 H 2.500455 3.484727 2.222691 0.000000 10 H 4.316857 2.188050 3.464524 4.855481 0.000000 11 O 3.103077 2.892864 2.374607 2.050060 3.667663 12 O 5.355827 3.029060 3.611428 4.616705 3.026458 13 S 3.989543 2.680913 3.015687 3.570755 2.632294 14 C 5.235944 1.338271 2.487817 4.669448 2.679640 15 C 4.424052 2.501210 1.334785 2.701104 4.655145 16 H 5.387348 2.795015 2.129715 3.782463 4.966205 17 H 4.596473 3.497716 2.133637 2.521183 5.587758 18 H 5.896863 2.134556 2.775629 4.975694 3.758696 19 H 5.883674 2.133128 3.486375 5.602158 2.507407 11 12 13 14 15 11 O 0.000000 12 O 2.752329 0.000000 13 S 1.624747 1.444392 0.000000 14 C 4.060561 3.430236 3.598563 0.000000 15 C 3.323016 4.439409 4.105829 2.987417 0.000000 16 H 4.197838 4.757698 4.710347 2.765250 1.082639 17 H 3.638952 5.162431 4.732480 4.067209 1.080612 18 H 4.623586 4.071656 4.373416 1.080162 2.760198 19 H 4.767478 3.623518 3.973751 1.079971 4.067199 16 17 18 19 16 H 0.000000 17 H 1.804494 0.000000 18 H 2.164030 3.790651 0.000000 19 H 3.794487 5.146690 1.801171 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3125347 1.1426533 0.9566961 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.8998957675 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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_exo_ircPM6.chk" B after Tr= 0.000431 0.000105 0.000143 Rot= 1.000000 0.000067 -0.000006 -0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.210121719873E-01 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=8.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=4.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.82D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.02D-05 Max=4.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=2.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.32D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.03D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=8.36D-08 Max=5.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.64D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.77D-09 Max=3.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000876514 0.000613163 -0.001079068 2 6 -0.014018173 0.001957594 -0.017104701 3 6 -0.011212867 0.004885129 -0.006795012 4 6 -0.000417997 0.001403572 0.000767246 5 1 0.001464956 0.000933750 0.000719005 6 1 0.001769607 0.000552063 0.000394456 7 6 -0.001002230 0.001028687 -0.001544614 8 6 -0.000685430 0.001184195 -0.000897708 9 1 -0.000134252 0.000126685 -0.000063799 10 1 -0.000957433 0.000103349 -0.001096090 11 8 0.011836990 -0.006088975 -0.005211941 12 8 0.006308219 -0.001215607 -0.001931174 13 16 0.005005564 -0.002465487 0.029453725 14 6 0.000502079 -0.000620017 0.002402260 15 6 0.001695534 -0.001678985 0.001084043 16 1 0.000661729 -0.000452483 0.000421922 17 1 -0.000203779 -0.000073944 -0.000136438 18 1 0.000506138 -0.000256118 0.000696753 19 1 -0.000242141 0.000063429 -0.000078865 ------------------------------------------------------------------- Cartesian Forces: Max 0.029453725 RMS 0.005732624 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 = 0.000006607 at pt 33 Maximum DWI gradient std dev = 0.006679256 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 = 0.30433 NET REACTION COORDINATE UP TO THIS POINT = 2.74450 # 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 -0.167371 -1.307329 1.586575 2 6 0 -0.364116 0.129327 1.300608 3 6 0 0.740799 -1.296624 -0.636339 4 6 0 0.415890 -2.044809 0.623301 5 1 0 -0.539225 -1.711724 2.522568 6 1 0 0.583954 -3.111079 0.662086 7 6 0 0.822704 0.812355 0.694224 8 6 0 1.464328 0.014313 -0.380740 9 1 0 1.169422 -1.912104 -1.449468 10 1 0 -0.845740 0.699081 2.105982 11 8 0 -0.573809 -0.891636 -1.181656 12 8 0 -1.803957 1.511694 -0.623460 13 16 0 -1.546233 0.118961 -0.328119 14 6 0 1.168803 2.070672 0.988596 15 6 0 2.466009 0.437452 -1.154258 16 1 0 2.937535 1.404929 -1.037568 17 1 0 2.889495 -0.145285 -1.959829 18 1 0 1.963421 2.603674 0.486714 19 1 0 0.675923 2.663164 1.745175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477993 0.000000 3 C 2.401298 2.646873 0.000000 4 C 1.346093 2.407077 1.500679 0.000000 5 H 1.085309 2.216601 3.433579 2.151838 0.000000 6 H 2.161640 3.436099 2.236684 1.080131 2.584786 7 C 2.503916 1.497589 2.494974 2.886851 3.401275 8 C 2.877413 2.486638 1.519006 2.519385 3.927166 9 H 3.371991 3.752612 1.106215 2.209478 4.328591 10 H 2.180745 1.097820 3.744365 3.364370 2.465660 11 O 2.828620 2.692206 1.479723 2.359487 3.794077 12 O 3.938217 2.772385 3.789802 4.373882 4.678405 13 S 2.757103 2.012526 2.707286 3.071974 3.534387 14 C 3.681553 2.493194 3.763281 4.199703 4.424585 15 C 4.182238 3.759112 2.500322 3.677543 5.212432 16 H 4.887014 4.242067 3.505000 4.584525 5.871623 17 H 4.824081 4.614309 2.773825 4.049626 5.856769 18 H 4.587583 3.493172 4.238912 4.901214 5.388006 19 H 4.062156 2.774825 4.621227 4.846775 4.606579 6 7 8 9 10 6 H 0.000000 7 C 3.930823 0.000000 8 C 3.410370 1.484620 0.000000 9 H 2.497795 3.484007 2.222663 0.000000 10 H 4.318123 2.188516 3.462529 4.849783 0.000000 11 O 3.108976 2.893572 2.369855 2.037628 3.662362 12 O 5.359551 3.020715 3.603158 4.609302 3.004726 13 S 3.993916 2.671675 3.012839 3.571755 2.598477 14 C 5.224864 1.337835 2.488178 4.669761 2.681081 15 C 4.408323 2.501577 1.334444 2.699759 4.654600 16 H 5.368659 2.796919 2.129689 3.781348 4.969235 17 H 4.581037 3.497526 2.133095 2.518089 5.585316 18 H 5.881504 2.133804 2.776033 4.977096 3.760438 19 H 5.875664 2.133434 3.486762 5.601996 2.510630 11 12 13 14 15 11 O 0.000000 12 O 2.756963 0.000000 13 S 1.641780 1.446843 0.000000 14 C 4.064721 3.427606 3.593652 0.000000 15 C 3.317788 4.434901 4.108775 2.990314 0.000000 16 H 4.198155 4.760739 4.718179 2.770734 1.082574 17 H 3.627267 5.153635 4.733708 4.069946 1.080679 18 H 4.630139 4.076524 4.376692 1.080461 2.763676 19 H 4.771244 3.617474 3.963521 1.079995 4.070002 16 17 18 19 16 H 0.000000 17 H 1.804449 0.000000 18 H 2.170098 3.794728 0.000000 19 H 3.800224 5.149208 1.801365 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3160932 1.1460485 0.9587443 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.1297826194 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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_exo_ircPM6.chk" B after Tr= 0.000472 0.000112 0.000173 Rot= 1.000000 0.000074 0.000017 -0.000055 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.239299935112E-01 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=9.01D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.52D-03 Max=5.05D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=4.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.31D-06 Max=3.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.70D-07 Max=3.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=7.41D-08 Max=5.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.45D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.45D-09 Max=3.34D-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 -0.000746295 0.001673124 -0.001346313 2 6 -0.011114463 0.001663164 -0.013564996 3 6 -0.006035113 0.002688222 -0.004546414 4 6 0.000542894 0.001779171 0.000412474 5 1 0.001142814 0.000874317 0.000447248 6 1 0.001402852 0.000551939 0.000393448 7 6 -0.001567376 0.001000840 -0.001920725 8 6 -0.000696689 0.000894788 -0.000919512 9 1 -0.000010182 0.000058916 -0.000039768 10 1 -0.000839483 0.000147595 -0.000926784 11 8 0.005926546 -0.003022948 -0.006422596 12 8 0.006638031 -0.001776365 -0.002207064 13 16 0.002453573 -0.003148398 0.025867764 14 6 0.000419436 -0.000892154 0.002614008 15 6 0.001766866 -0.001697475 0.001148876 16 1 0.000582271 -0.000418290 0.000366456 17 1 -0.000124771 -0.000103879 -0.000070505 18 1 0.000500796 -0.000293156 0.000765004 19 1 -0.000241707 0.000020588 -0.000050600 ------------------------------------------------------------------- Cartesian Forces: Max 0.025867764 RMS 0.004661260 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 = 0.000004264 at pt 33 Maximum DWI gradient std dev = 0.006756424 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 = 0.30412 NET REACTION COORDINATE UP TO THIS POINT = 3.04862 # 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 -0.168304 -1.303806 1.583817 2 6 0 -0.381214 0.132355 1.279904 3 6 0 0.732829 -1.292948 -0.643239 4 6 0 0.417435 -2.041103 0.623913 5 1 0 -0.519758 -1.696046 2.532025 6 1 0 0.610165 -3.102668 0.670365 7 6 0 0.819650 0.814102 0.690564 8 6 0 1.463111 0.015666 -0.382440 9 1 0 1.169690 -1.911477 -1.450683 10 1 0 -0.861122 0.702318 2.088717 11 8 0 -0.568467 -0.894114 -1.190229 12 8 0 -1.794959 1.509084 -0.626646 13 16 0 -1.545544 0.116556 -0.312329 14 6 0 1.169487 2.068881 0.993406 15 6 0 2.469209 0.434430 -1.152157 16 1 0 2.949006 1.397107 -1.030468 17 1 0 2.888033 -0.147947 -1.960547 18 1 0 1.974209 2.597794 0.502835 19 1 0 0.670870 2.663119 1.744874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483324 0.000000 3 C 2.402486 2.640276 0.000000 4 C 1.344661 2.406675 1.504953 0.000000 5 H 1.084652 2.220372 3.437116 2.153668 0.000000 6 H 2.162478 3.437984 2.239574 1.079917 2.592505 7 C 2.501896 1.501391 2.495241 2.884166 3.389075 8 C 2.875533 2.485667 1.521117 2.517238 3.918652 9 H 3.371599 3.746820 1.106974 2.210574 4.331582 10 H 2.181617 1.099704 3.739700 3.362547 2.462763 11 O 2.832544 2.681466 1.466846 2.361927 3.807971 12 O 3.929949 2.743901 3.773774 4.366052 4.677200 13 S 2.740363 1.972593 2.699479 3.063549 3.525353 14 C 3.676043 2.497377 3.764461 4.194530 4.404041 15 C 4.178934 3.759133 2.501569 3.673209 5.200581 16 H 4.883343 4.245914 3.506819 4.578986 5.855875 17 H 4.820759 4.611623 2.773306 4.045655 5.847465 18 H 4.580542 3.497177 4.241743 4.894648 5.364191 19 H 4.057912 2.779901 4.621406 4.842571 4.586886 6 7 8 9 10 6 H 0.000000 7 C 3.922419 0.000000 8 C 3.399989 1.484210 0.000000 9 H 2.496167 3.483712 2.222863 0.000000 10 H 4.319065 2.189137 3.461238 4.845976 0.000000 11 O 3.119085 2.895212 2.368023 2.030777 3.658652 12 O 5.360514 3.009023 3.592346 4.600915 2.982636 13 S 3.997020 2.662049 3.011163 3.575090 2.564483 14 C 5.211729 1.337375 2.488947 4.670848 2.681525 15 C 4.391890 2.502163 1.334189 2.698361 4.654690 16 H 5.348924 2.799287 2.129836 3.780116 4.972839 17 H 4.565168 3.497447 2.132508 2.514498 5.583516 18 H 5.863783 2.133028 2.777106 4.979660 3.761244 19 H 5.865369 2.133675 3.487423 5.602441 2.511965 11 12 13 14 15 11 O 0.000000 12 O 2.756314 0.000000 13 S 1.657361 1.449184 0.000000 14 C 4.070391 3.424307 3.589974 0.000000 15 C 3.315713 4.428789 4.113952 2.994018 0.000000 16 H 4.200932 4.762438 4.728268 2.777414 1.082479 17 H 3.619053 5.143486 4.737424 4.073519 1.080773 18 H 4.639514 4.082602 4.382887 1.080734 2.768423 19 H 4.775426 3.610570 3.953424 1.080020 4.073557 16 17 18 19 16 H 0.000000 17 H 1.804427 0.000000 18 H 2.177819 3.800318 0.000000 19 H 3.807258 5.152479 1.801561 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3202750 1.1486916 0.9608305 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.3418307869 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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_exo_ircPM6.chk" B after Tr= 0.000497 0.000110 0.000226 Rot= 1.000000 0.000071 0.000042 -0.000041 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.262092870911E-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=9.09D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.49D-03 Max=5.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.08D-05 Max=4.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.26D-06 Max=3.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.40D-07 Max=2.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=6.63D-08 Max=4.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.30D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000455878 0.002224263 -0.001413010 2 6 -0.007732982 0.001532191 -0.009321949 3 6 -0.003158873 0.001470043 -0.003234067 4 6 0.001173705 0.002046603 0.000159056 5 1 0.000786480 0.000723884 0.000214145 6 1 0.001028266 0.000509604 0.000352075 7 6 -0.001782684 0.000966777 -0.002098929 8 6 -0.000656788 0.000651573 -0.000975465 9 1 0.000011737 0.000024595 -0.000052472 10 1 -0.000604645 0.000173154 -0.000645675 11 8 0.002381757 -0.000865502 -0.006123695 12 8 0.006639224 -0.002178772 -0.002488950 13 16 -0.000487311 -0.003775012 0.020673880 14 6 0.000379267 -0.001055089 0.002690224 15 6 0.001796964 -0.001632036 0.001184783 16 1 0.000472182 -0.000355638 0.000297580 17 1 -0.000019528 -0.000132486 0.000010063 18 1 0.000437969 -0.000296529 0.000771263 19 1 -0.000208862 -0.000031622 0.000001141 ------------------------------------------------------------------- Cartesian Forces: Max 0.020673880 RMS 0.003642258 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 = 0.000002933 at pt 28 Maximum DWI gradient std dev = 0.007040391 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 = 0.30417 NET REACTION COORDINATE UP TO THIS POINT = 3.35278 # 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 -0.168735 -1.298461 1.580487 2 6 0 -0.395942 0.136102 1.262530 3 6 0 0.726937 -1.289947 -0.650047 4 6 0 0.420482 -2.035790 0.624074 5 1 0 -0.503011 -1.680192 2.538558 6 1 0 0.635028 -3.092622 0.679317 7 6 0 0.815587 0.816269 0.685642 8 6 0 1.461561 0.017047 -0.384869 9 1 0 1.169471 -1.911007 -1.452973 10 1 0 -0.874029 0.706916 2.074281 11 8 0 -0.566064 -0.894375 -1.200074 12 8 0 -1.783377 1.505086 -0.631433 13 16 0 -1.547167 0.112880 -0.296374 14 6 0 1.170399 2.066349 0.999802 15 6 0 2.473512 0.430651 -1.149324 16 1 0 2.961154 1.388633 -1.022873 17 1 0 2.889113 -0.152157 -1.959195 18 1 0 1.986463 2.590888 0.523026 19 1 0 0.665577 2.661590 1.746358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486840 0.000000 3 C 2.403660 2.636745 0.000000 4 C 1.343710 2.406510 1.507840 0.000000 5 H 1.084140 2.222305 3.439806 2.155119 0.000000 6 H 2.162674 3.439143 2.241717 1.079804 2.597474 7 C 2.498343 1.504403 2.495610 2.879954 3.377028 8 C 2.872464 2.485642 1.522572 2.513156 3.909807 9 H 3.371629 3.743679 1.107358 2.211488 4.333912 10 H 2.182386 1.101515 3.737983 3.361740 2.459979 11 O 2.837723 2.674928 1.459746 2.367196 3.820845 12 O 3.919124 2.717754 3.756891 4.355582 4.672706 13 S 2.722970 1.938051 2.695284 3.055430 3.513149 14 C 3.667755 2.499660 3.766083 4.187015 4.382310 15 C 4.174107 3.759996 2.502051 3.666498 5.188046 16 H 4.877926 4.249941 3.507922 4.571009 5.839685 17 H 4.815993 4.610227 2.771901 4.039243 5.837052 18 H 4.570573 3.499813 4.245395 4.885556 5.338724 19 H 4.050382 2.781906 4.621814 4.835801 4.565551 6 7 8 9 10 6 H 0.000000 7 C 3.913064 0.000000 8 C 3.389055 1.483924 0.000000 9 H 2.495697 3.483811 2.223411 0.000000 10 H 4.319684 2.189767 3.460971 4.844681 0.000000 11 O 3.131617 2.896754 2.367808 2.027210 3.657919 12 O 5.357768 2.993956 3.578362 4.589545 2.963929 13 S 3.998650 2.653624 3.011555 3.579659 2.534956 14 C 5.196568 1.336895 2.490327 4.672844 2.679971 15 C 4.374632 2.502902 1.333981 2.697422 4.655532 16 H 5.328223 2.801800 2.130041 3.779251 4.976518 17 H 4.548514 3.497502 2.131909 2.511370 5.582846 18 H 5.844064 2.132291 2.779289 4.983884 3.760073 19 H 5.852390 2.133737 3.488456 5.603416 2.509715 11 12 13 14 15 11 O 0.000000 12 O 2.750021 0.000000 13 S 1.671466 1.451309 0.000000 14 C 4.076842 3.420633 3.589050 0.000000 15 C 3.316217 4.420829 4.122422 2.998726 0.000000 16 H 4.205329 4.762075 4.741340 2.785197 1.082365 17 H 3.614609 5.132403 4.745081 4.078163 1.080870 18 H 4.650970 4.089429 4.393003 1.080933 2.774994 19 H 4.779465 3.603992 3.945239 1.080047 4.078075 16 17 18 19 16 H 0.000000 17 H 1.804418 0.000000 18 H 2.187520 3.807951 0.000000 19 H 3.815591 5.156783 1.801743 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3249188 1.1502829 0.9630116 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.5376276804 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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_exo_ircPM6.chk" B after Tr= 0.000523 0.000097 0.000305 Rot= 1.000000 0.000051 0.000065 -0.000019 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.279229466456E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.06D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.45D-03 Max=5.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=3.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=3.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.16D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.26D-08 Max=4.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.23D-08 Max=9.38D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.81D-09 Max=2.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035612 0.002206748 -0.001147353 2 6 -0.004545682 0.001416560 -0.005240599 3 6 -0.001936160 0.001048889 -0.002498891 4 6 0.001358908 0.002134080 -0.000091832 5 1 0.000488469 0.000508876 0.000069055 6 1 0.000700908 0.000442026 0.000253970 7 6 -0.001558170 0.000923123 -0.001961607 8 6 -0.000613802 0.000554698 -0.001056273 9 1 -0.000032635 0.000026454 -0.000086278 10 1 -0.000331797 0.000172271 -0.000347717 11 8 0.000506384 0.000399007 -0.004776858 12 8 0.006187736 -0.002417575 -0.002779784 13 16 -0.003031636 -0.004099473 0.014798454 14 6 0.000429415 -0.001043854 0.002584977 15 6 0.001780772 -0.001497319 0.001190603 16 1 0.000365150 -0.000284893 0.000238317 17 1 0.000082721 -0.000152339 0.000084288 18 1 0.000323797 -0.000255800 0.000694051 19 1 -0.000138766 -0.000081480 0.000073477 ------------------------------------------------------------------- Cartesian Forces: Max 0.014798454 RMS 0.002714931 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 = 0.000001966 at pt 33 Maximum DWI gradient std dev = 0.008024429 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 = 0.30386 NET REACTION COORDINATE UP TO THIS POINT = 3.65664 # 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 -0.167909 -1.291938 1.577369 2 6 0 -0.406838 0.140571 1.250516 3 6 0 0.721462 -1.286441 -0.657326 4 6 0 0.424612 -2.028726 0.623402 5 1 0 -0.488861 -1.666383 2.542460 6 1 0 0.657528 -3.081140 0.686915 7 6 0 0.811241 0.818946 0.679924 8 6 0 1.459526 0.018904 -0.388354 9 1 0 1.167011 -1.909617 -1.457242 10 1 0 -0.882130 0.712633 2.064961 11 8 0 -0.566327 -0.892605 -1.209687 12 8 0 -1.769296 1.499340 -0.638706 13 16 0 -1.551818 0.107740 -0.281505 14 6 0 1.171966 2.063283 1.007940 15 6 0 2.479312 0.426054 -1.145513 16 1 0 2.974211 1.379554 -1.014406 17 1 0 2.893902 -0.158294 -1.954894 18 1 0 1.998827 2.584146 0.545820 19 1 0 0.661682 2.657871 1.751341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488624 0.000000 3 C 2.405176 2.636149 0.000000 4 C 1.343128 2.406331 1.509758 0.000000 5 H 1.083799 2.222820 3.442074 2.156041 0.000000 6 H 2.162290 3.439468 2.243216 1.079750 2.599768 7 C 2.493987 1.506481 2.495787 2.874354 3.366922 8 C 2.868957 2.486767 1.523486 2.507485 3.902060 9 H 3.372299 3.743290 1.107578 2.212334 4.335746 10 H 2.183154 1.102941 3.738804 3.361654 2.458126 11 O 2.843569 2.673104 1.455544 2.373383 3.831885 12 O 3.907257 2.696610 3.736950 4.342050 4.667026 13 S 2.707345 1.912889 2.693099 3.047888 3.500310 14 C 3.657461 2.499658 3.767853 4.177433 4.361595 15 C 4.168136 3.761956 2.502199 3.657430 5.175856 16 H 4.871045 4.253991 3.508549 4.560618 5.824250 17 H 4.810064 4.610733 2.770541 4.030325 5.826115 18 H 4.558822 3.500697 4.249784 4.874705 5.314335 19 H 4.039737 2.780172 4.621995 4.826244 4.544093 6 7 8 9 10 6 H 0.000000 7 C 3.903120 0.000000 8 C 3.377821 1.483765 0.000000 9 H 2.495886 3.484122 2.224248 0.000000 10 H 4.319986 2.190237 3.461700 4.845729 0.000000 11 O 3.143980 2.897884 2.368442 2.024860 3.660579 12 O 5.350471 2.976725 3.560851 4.573061 2.952251 13 S 3.998500 2.648435 3.014548 3.583869 2.514017 14 C 5.180038 1.336448 2.492351 4.675584 2.675979 15 C 4.356271 2.503806 1.333801 2.697159 4.657099 16 H 5.306534 2.804189 2.130160 3.778984 4.979825 17 H 4.530293 3.497819 2.131404 2.509371 5.583562 18 H 5.823612 2.131730 2.782803 4.989797 3.756363 19 H 5.836888 2.133529 3.489841 5.604668 2.503131 11 12 13 14 15 11 O 0.000000 12 O 2.737618 0.000000 13 S 1.683271 1.453079 0.000000 14 C 4.083725 3.417674 3.592467 0.000000 15 C 3.319472 4.411288 4.134954 3.004502 0.000000 16 H 4.211443 4.759870 4.758108 2.793824 1.082255 17 H 3.614932 5.121085 4.757671 4.083975 1.080946 18 H 4.663648 4.096176 4.407282 1.080995 2.783673 19 H 4.783468 3.600579 3.941474 1.080078 4.083693 16 17 18 19 16 H 0.000000 17 H 1.804423 0.000000 18 H 2.199254 3.817814 0.000000 19 H 3.825080 5.162341 1.801853 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3297215 1.1504337 0.9652055 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.7080546532 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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_exo_ircPM6.chk" B after Tr= 0.000563 0.000071 0.000399 Rot= 1.000000 0.000011 0.000078 0.000007 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.291760525773E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.41D-03 Max=6.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=3.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=3.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=1.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.98D-08 Max=4.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.17D-08 Max=8.83D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.69D-09 Max=2.53D-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 0.000432865 0.001769422 -0.000665773 2 6 -0.002223683 0.001172694 -0.002296539 3 6 -0.001455924 0.001040455 -0.001956450 4 6 0.001174994 0.001972661 -0.000343168 5 1 0.000309089 0.000296028 0.000016506 6 1 0.000440976 0.000348927 0.000124230 7 6 -0.001062135 0.000865162 -0.001505896 8 6 -0.000558047 0.000628623 -0.001084042 9 1 -0.000082701 0.000052138 -0.000113042 10 1 -0.000123901 0.000140077 -0.000135925 11 8 -0.000625235 0.000915704 -0.003089879 12 8 0.005237600 -0.002497139 -0.003020000 13 16 -0.004314371 -0.003853991 0.009575930 14 6 0.000560482 -0.000880746 0.002301414 15 6 0.001700228 -0.001296428 0.001172811 16 1 0.000287527 -0.000225873 0.000200106 17 1 0.000145736 -0.000154302 0.000132292 18 1 0.000200796 -0.000181069 0.000538714 19 1 -0.000044294 -0.000112343 0.000148713 ------------------------------------------------------------------- Cartesian Forces: Max 0.009575930 RMS 0.001991617 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 = 0.000000998 at pt 33 Maximum DWI gradient std dev = 0.008722958 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 = 0.30336 NET REACTION COORDINATE UP TO THIS POINT = 3.96000 # 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 -0.165001 -1.285399 1.575311 2 6 0 -0.413537 0.145118 1.244042 3 6 0 0.715577 -1.281553 -0.664929 4 6 0 0.429014 -2.020589 0.621474 5 1 0 -0.475454 -1.656267 2.544990 6 1 0 0.676109 -3.069377 0.690651 7 6 0 0.807516 0.822124 0.674556 8 6 0 1.456951 0.021851 -0.392794 9 1 0 1.161701 -1.906089 -1.463706 10 1 0 -0.885374 0.718351 2.060827 11 8 0 -0.569675 -0.889617 -1.217392 12 8 0 -1.754156 1.491812 -0.649114 13 16 0 -1.558961 0.101681 -0.268815 14 6 0 1.174727 2.060162 1.017429 15 6 0 2.486656 0.420915 -1.140549 16 1 0 2.988706 1.369878 -1.004499 17 1 0 2.902215 -0.166046 -1.947603 18 1 0 2.009691 2.578918 0.567862 19 1 0 0.661513 2.651995 1.761061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489257 0.000000 3 C 2.407096 2.637131 0.000000 4 C 1.342820 2.405779 1.511002 0.000000 5 H 1.083605 2.222900 3.444204 2.156549 0.000000 6 H 2.161635 3.438974 2.243985 1.079720 2.600298 7 C 2.489739 1.507853 2.495622 2.868292 3.359606 8 C 2.865845 2.488604 1.523994 2.501391 3.896260 9 H 3.373577 3.744426 1.107753 2.213124 4.337318 10 H 2.183959 1.103795 3.740642 3.361718 2.457897 11 O 2.849491 2.674643 1.452825 2.378636 3.840852 12 O 3.896970 2.682328 3.713675 4.326383 4.663451 13 S 2.695906 1.898056 2.691424 3.041165 3.490252 14 C 3.646763 2.498265 3.769378 4.167181 4.343775 15 C 4.161573 3.764764 2.502266 3.646856 5.164491 16 H 4.863310 4.258078 3.508919 4.548745 5.810062 17 H 4.803300 4.612768 2.769656 4.019478 5.814877 18 H 4.547217 3.500376 4.254144 4.863834 5.293559 19 H 4.027492 2.776233 4.621813 4.815159 4.524197 6 7 8 9 10 6 H 0.000000 7 C 3.893752 0.000000 8 C 3.367381 1.483724 0.000000 9 H 2.496055 3.484359 2.225080 0.000000 10 H 4.320011 2.190523 3.462925 4.847735 0.000000 11 O 3.153404 2.899342 2.370222 2.022758 3.664962 12 O 5.339063 2.960194 3.540860 4.550990 2.949034 13 S 3.996463 2.647489 3.019514 3.586210 2.502245 14 C 5.164065 1.336093 2.494612 4.678392 2.670796 15 C 4.337454 2.505012 1.333672 2.697199 4.659169 16 H 5.284753 2.806572 2.130172 3.778992 4.982891 17 H 4.510572 3.498565 2.131085 2.508245 5.585292 18 H 5.804890 2.131416 2.786928 4.996163 3.751273 19 H 5.820660 2.133128 3.491342 5.605840 2.494333 11 12 13 14 15 11 O 0.000000 12 O 2.719768 0.000000 13 S 1.691495 1.454370 0.000000 14 C 4.091279 3.417417 3.600433 0.000000 15 C 3.326343 4.401455 4.150764 3.010840 0.000000 16 H 4.220511 4.757720 4.778161 2.802714 1.082171 17 H 3.620881 5.110416 4.774106 4.090432 1.080994 18 H 4.676644 4.102362 4.424026 1.080918 2.793410 19 H 4.788531 3.604223 3.943983 1.080112 4.090013 16 17 18 19 16 H 0.000000 17 H 1.804436 0.000000 18 H 2.211914 3.828706 0.000000 19 H 3.835097 5.168780 1.801846 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3343132 1.1490332 0.9671526 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8383748216 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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_exo_ircPM6.chk" B after Tr= 0.000610 0.000035 0.000463 Rot= 1.000000 -0.000042 0.000076 0.000034 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.301051405334E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.64D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.24D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=3.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.10D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.83D-07 Max=1.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=5.75D-08 Max=4.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=8.44D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.54D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000795657 0.001225507 -0.000272412 2 6 -0.000962109 0.000835006 -0.000816311 3 6 -0.001216840 0.001097945 -0.001505856 4 6 0.000863485 0.001596894 -0.000530073 5 1 0.000238933 0.000154099 0.000011704 6 1 0.000262883 0.000240955 0.000015440 7 6 -0.000602582 0.000788387 -0.000938890 8 6 -0.000477583 0.000750416 -0.000989183 9 1 -0.000103661 0.000080592 -0.000119569 10 1 -0.000025095 0.000090339 -0.000036289 11 8 -0.001326436 0.000830961 -0.001664300 12 8 0.003964007 -0.002392364 -0.003103419 13 16 -0.004167258 -0.003036358 0.005981196 14 6 0.000685773 -0.000665929 0.001928132 15 6 0.001515192 -0.001052392 0.001154370 16 1 0.000238403 -0.000187655 0.000182281 17 1 0.000152560 -0.000134828 0.000147773 18 1 0.000124379 -0.000105759 0.000362752 19 1 0.000040291 -0.000115815 0.000192654 ------------------------------------------------------------------- Cartesian Forces: Max 0.005981196 RMS 0.001482820 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 = 0.000000398 at pt 27 Maximum DWI gradient std dev = 0.008817254 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 = 0.30357 NET REACTION COORDINATE UP TO THIS POINT = 4.26357 # 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 -0.159763 -1.279673 1.574237 2 6 0 -0.417130 0.149120 1.241159 3 6 0 0.709114 -1.275238 -0.672598 4 6 0 0.433208 -2.012524 0.618157 5 1 0 -0.460485 -1.649380 2.547293 6 1 0 0.690600 -3.058659 0.689716 7 6 0 0.804756 0.825740 0.670468 8 6 0 1.453863 0.026071 -0.397601 9 1 0 1.154383 -1.899946 -1.471950 10 1 0 -0.885800 0.722819 2.059985 11 8 0 -0.576148 -0.886893 -1.222392 12 8 0 -1.740019 1.482955 -0.662649 13 16 0 -1.567048 0.095812 -0.258263 14 6 0 1.178960 2.057352 1.027655 15 6 0 2.495027 0.415686 -1.134268 16 1 0 3.004903 1.359551 -0.992417 17 1 0 2.912362 -0.174390 -1.938170 18 1 0 2.018972 2.575300 0.586903 19 1 0 0.666122 2.644961 1.774927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489506 0.000000 3 C 2.408990 2.638123 0.000000 4 C 1.342674 2.404977 1.511874 0.000000 5 H 1.083492 2.223166 3.446105 2.156878 0.000000 6 H 2.161085 3.438169 2.244288 1.079708 2.600318 7 C 2.485932 1.508810 2.495413 2.862958 3.354031 8 C 2.863023 2.490239 1.524362 2.495870 3.891563 9 H 3.375052 3.745569 1.107920 2.213891 4.338766 10 H 2.184732 1.104199 3.742057 3.361659 2.458798 11 O 2.854607 2.677255 1.450856 2.381904 3.847763 12 O 3.890113 2.674628 3.688629 4.310656 4.663953 13 S 2.688952 1.890349 2.689306 3.035493 3.484439 14 C 3.636848 2.496885 3.770646 4.157850 4.328618 15 C 4.154293 3.767542 2.502369 3.635697 5.153002 16 H 4.854722 4.261961 3.509280 4.536347 5.795870 17 H 4.795477 4.615009 2.769086 4.007461 5.802677 18 H 4.536797 3.499856 4.257783 4.854250 5.276244 19 H 4.015608 2.772645 4.621709 4.804636 4.506345 6 7 8 9 10 6 H 0.000000 7 C 3.886124 0.000000 8 C 3.358628 1.483774 0.000000 9 H 2.496099 3.484475 2.225636 0.000000 10 H 4.319982 2.190737 3.463987 4.849310 0.000000 11 O 3.158698 2.902228 2.373758 2.020716 3.668930 12 O 5.325697 2.947034 3.520460 4.525102 2.953004 13 S 3.993284 2.649678 3.024927 3.586401 2.496299 14 C 5.150365 1.335843 2.496603 4.680688 2.666443 15 C 4.319021 2.506439 1.333604 2.696944 4.661284 16 H 5.263662 2.809055 2.130188 3.778716 4.985995 17 H 4.490101 3.499608 2.130905 2.507069 5.587151 18 H 5.789355 2.131258 2.790549 5.001421 3.746913 19 H 5.805993 2.132747 3.492706 5.606852 2.486835 11 12 13 14 15 11 O 0.000000 12 O 2.698905 0.000000 13 S 1.696212 1.455202 0.000000 14 C 4.100206 3.421622 3.611341 0.000000 15 C 3.337153 4.392847 4.167752 3.016788 0.000000 16 H 4.233595 4.757968 4.799870 2.810993 1.082117 17 H 3.631763 5.100823 4.791681 4.096519 1.081025 18 H 4.689879 4.109088 4.440913 1.080811 2.802318 19 H 4.795951 3.616843 3.952098 1.080140 4.096093 16 17 18 19 16 H 0.000000 17 H 1.804435 0.000000 18 H 2.223591 3.838610 0.000000 19 H 3.844524 5.175077 1.801793 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3385348 1.1464820 0.9686202 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9258031423 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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_exo_ircPM6.chk" B after Tr= 0.000662 0.000003 0.000486 Rot= 1.000000 -0.000090 0.000065 0.000054 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.308150140290E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.60D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=6.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.70D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=3.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.74D-07 Max=1.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.82D-08 Max=4.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.05D-08 Max=8.23D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=1.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000954598 0.000794084 -0.000117376 2 6 -0.000385822 0.000547170 -0.000256406 3 6 -0.001017838 0.001030397 -0.001164165 4 6 0.000630074 0.001165111 -0.000609557 5 1 0.000212817 0.000084589 0.000007413 6 1 0.000160356 0.000153203 -0.000043484 7 6 -0.000312851 0.000693615 -0.000489779 8 6 -0.000392269 0.000772632 -0.000803617 9 1 -0.000097981 0.000094373 -0.000111547 10 1 0.000005395 0.000047537 0.000000725 11 8 -0.001606003 0.000434420 -0.000730743 12 8 0.002681741 -0.002111470 -0.002964882 13 16 -0.003301469 -0.001986177 0.003856472 14 6 0.000738961 -0.000482732 0.001560550 15 6 0.001227414 -0.000807977 0.001132245 16 1 0.000193797 -0.000164150 0.000174458 17 1 0.000125711 -0.000102720 0.000139727 18 1 0.000093179 -0.000059096 0.000231951 19 1 0.000090191 -0.000102808 0.000188015 ------------------------------------------------------------------- Cartesian Forces: Max 0.003856472 RMS 0.001111164 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 = 0.000000221 at pt 26 Maximum DWI gradient std dev = 0.009960169 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 = 0.30408 NET REACTION COORDINATE UP TO THIS POINT = 4.56765 # 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 -0.152595 -1.274875 1.573375 2 6 0 -0.418829 0.152535 1.239995 3 6 0 0.702289 -1.268121 -0.680335 4 6 0 0.437417 -2.005213 0.613638 5 1 0 -0.443314 -1.644465 2.549417 6 1 0 0.702482 -3.049418 0.685201 7 6 0 0.802826 0.829699 0.667797 8 6 0 1.450284 0.031147 -0.402237 9 1 0 1.146234 -1.891680 -1.481533 10 1 0 -0.884977 0.725626 2.060907 11 8 0 -0.585129 -0.885670 -1.224870 12 8 0 -1.728317 1.473402 -0.678812 13 16 0 -1.574924 0.091021 -0.249197 14 6 0 1.184644 2.054860 1.038255 15 6 0 2.503719 0.410676 -1.126557 16 1 0 3.022219 1.348691 -0.977583 17 1 0 2.922886 -0.182280 -1.927407 18 1 0 2.027830 2.572408 0.603294 19 1 0 0.674789 2.637730 1.791263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489805 0.000000 3 C 2.410411 2.638718 0.000000 4 C 1.342611 2.404445 1.512556 0.000000 5 H 1.083408 2.223599 3.447512 2.157097 0.000000 6 H 2.160790 3.437678 2.244483 1.079697 2.600393 7 C 2.482364 1.509438 2.495680 2.858878 3.348857 8 C 2.859712 2.491032 1.524772 2.490915 3.886598 9 H 3.376369 3.746324 1.108075 2.214735 4.340084 10 H 2.185423 1.104367 3.742840 3.361666 2.459886 11 O 2.858101 2.679754 1.449218 2.383083 3.852417 12 O 3.886935 2.672315 3.663849 4.296695 4.668381 13 S 2.685230 1.886275 2.686791 3.031204 3.482053 14 C 3.627905 2.496130 3.772058 4.150041 4.314958 15 C 4.145686 3.769414 2.502523 3.624141 5.140174 16 H 4.844577 4.264886 3.509721 4.523479 5.780020 17 H 4.786211 4.616448 2.768626 3.994690 5.788889 18 H 4.527349 3.499616 4.260801 4.846043 5.260795 19 H 4.005061 2.770576 4.622253 4.795838 4.490227 6 7 8 9 10 6 H 0.000000 7 C 3.880454 0.000000 8 C 3.351359 1.483867 0.000000 9 H 2.496399 3.484746 2.225890 0.000000 10 H 4.320133 2.190951 3.464510 4.850257 0.000000 11 O 3.160398 2.907078 2.379114 2.018799 3.671854 12 O 5.312740 2.938434 3.501442 4.497908 2.962507 13 S 3.990243 2.653341 3.029668 3.585311 2.493057 14 C 5.139142 1.335681 2.498199 4.682519 2.663834 15 C 4.301065 2.507653 1.333569 2.696222 4.662873 16 H 5.243033 2.811110 2.130242 3.778001 4.988669 17 H 4.469496 3.500548 2.130786 2.505463 5.588449 18 H 5.776520 2.131157 2.793325 5.005177 3.744287 19 H 5.793771 2.132497 3.493868 5.607941 2.482281 11 12 13 14 15 11 O 0.000000 12 O 2.677737 0.000000 13 S 1.698693 1.455704 0.000000 14 C 4.111028 3.430998 3.623453 0.000000 15 C 3.351292 4.386341 4.184168 3.021541 0.000000 16 H 4.250469 4.761555 4.821411 2.817616 1.082086 17 H 3.646161 5.092539 4.808469 4.101393 1.081045 18 H 4.704046 4.118282 4.456889 1.080745 2.809260 19 H 4.806121 3.637560 3.963636 1.080144 4.101027 16 17 18 19 16 H 0.000000 17 H 1.804412 0.000000 18 H 2.232816 3.846281 0.000000 19 H 3.852085 5.180241 1.801737 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3424147 1.1432582 0.9694965 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9751510550 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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_exo_ircPM6.chk" B after Tr= 0.000716 -0.000019 0.000493 Rot= 1.000000 -0.000126 0.000054 0.000066 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.313624873796E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.71D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.28D-03 Max=6.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.70D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.60D-05 Max=4.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.66D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.68D-07 Max=1.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.74D-08 Max=5.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.02D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-09 Max=1.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000920975 0.000506699 -0.000113394 2 6 -0.000130938 0.000361123 -0.000075140 3 6 -0.000805364 0.000844717 -0.000900262 4 6 0.000506984 0.000802655 -0.000583308 5 1 0.000183736 0.000052472 -0.000004828 6 1 0.000107520 0.000098298 -0.000060425 7 6 -0.000146587 0.000582408 -0.000216654 8 6 -0.000302815 0.000679858 -0.000608333 9 1 -0.000081212 0.000090757 -0.000095739 10 1 0.000012754 0.000020466 0.000012947 11 8 -0.001548918 0.000037267 -0.000200959 12 8 0.001615128 -0.001732468 -0.002604129 13 16 -0.002370163 -0.001051057 0.002569043 14 6 0.000714545 -0.000363322 0.001228407 15 6 0.000904573 -0.000589679 0.001061888 16 1 0.000142009 -0.000144556 0.000162497 17 1 0.000093819 -0.000069786 0.000120040 18 1 0.000078497 -0.000039706 0.000154712 19 1 0.000105458 -0.000086148 0.000153638 ------------------------------------------------------------------- Cartesian Forces: Max 0.002604129 RMS 0.000825815 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 = 0.000000154 at pt 25 Maximum DWI gradient std dev = 0.012723788 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 = 0.30440 NET REACTION COORDINATE UP TO THIS POINT = 4.87205 # 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 -0.144205 -1.270778 1.572098 2 6 0 -0.419418 0.155602 1.239476 3 6 0 0.695443 -1.260856 -0.688149 4 6 0 0.442120 -1.998734 0.608331 5 1 0 -0.424823 -1.640645 2.550909 6 1 0 0.713552 -3.041351 0.678757 7 6 0 0.801556 0.833821 0.666214 8 6 0 1.446343 0.036532 -0.406521 9 1 0 1.137959 -1.882151 -1.492071 10 1 0 -0.883521 0.727063 2.062764 11 8 0 -0.595785 -0.886394 -1.225273 12 8 0 -1.719649 1.463669 -0.696807 13 16 0 -1.582196 0.087658 -0.241155 14 6 0 1.191658 2.052422 1.049115 15 6 0 2.512268 0.406035 -1.117566 16 1 0 3.039658 1.337671 -0.960102 17 1 0 2.933316 -0.189117 -1.915808 18 1 0 2.037326 2.569358 0.618339 19 1 0 0.686325 2.630575 1.808744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490282 0.000000 3 C 2.411188 2.639130 0.000000 4 C 1.342589 2.404528 1.513109 0.000000 5 H 1.083336 2.224048 3.448294 2.157180 0.000000 6 H 2.160725 3.437810 2.244755 1.079669 2.600544 7 C 2.478796 1.509764 2.496645 2.855856 3.343511 8 C 2.855492 2.490892 1.525248 2.486101 3.880796 9 H 3.377403 3.746893 1.108205 2.215733 4.341232 10 H 2.186026 1.104429 3.743324 3.361945 2.460636 11 O 2.859538 2.681762 1.447754 2.382572 3.854565 12 O 3.886793 2.674104 3.640849 4.285425 4.675575 13 S 2.683478 1.883862 2.684387 3.028616 3.481690 14 C 3.619627 2.495942 3.773875 4.143424 4.301992 15 C 4.135559 3.770032 2.502754 3.612084 5.125730 16 H 4.832498 4.266221 3.510221 4.509855 5.761961 17 H 4.775627 4.616868 2.768365 3.981463 5.773698 18 H 4.518339 3.499660 4.263579 4.838621 5.246059 19 H 3.995790 2.769878 4.623613 4.788646 4.475352 6 7 8 9 10 6 H 0.000000 7 C 3.876192 0.000000 8 C 3.344873 1.483974 0.000000 9 H 2.497271 3.485379 2.225952 0.000000 10 H 4.320540 2.191172 3.464457 4.850900 0.000000 11 O 3.159673 2.913662 2.385882 2.017072 3.673857 12 O 5.301684 2.934453 3.484895 4.471340 2.976060 13 S 3.988408 2.657509 3.033481 3.583878 2.490989 14 C 5.129549 1.335582 2.499511 4.684162 2.662785 15 C 4.283296 2.508268 1.333534 2.695324 4.663576 16 H 5.222305 2.812094 2.130275 3.777129 4.990180 17 H 4.449085 3.501091 2.130717 2.503842 5.588977 18 H 5.765075 2.131081 2.795498 5.007856 3.743229 19 H 5.783455 2.132364 3.494865 5.609282 2.480383 11 12 13 14 15 11 O 0.000000 12 O 2.658034 0.000000 13 S 1.700081 1.455994 0.000000 14 C 4.123643 3.445371 3.635843 0.000000 15 C 3.367783 4.382322 4.199297 3.024749 0.000000 16 H 4.270039 4.768250 4.841586 2.821866 1.082073 17 H 3.663002 5.086034 4.823994 4.104709 1.081053 18 H 4.719576 4.131226 4.471969 1.080716 2.814055 19 H 4.818520 3.664447 3.976770 1.080119 4.104380 16 17 18 19 16 H 0.000000 17 H 1.804374 0.000000 18 H 2.239017 3.851478 0.000000 19 H 3.856979 5.183813 1.801670 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3460756 1.1396217 0.9697546 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9922462107 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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_exo_ircPM6.chk" B after Tr= 0.000764 -0.000033 0.000501 Rot= 1.000000 -0.000152 0.000049 0.000071 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.317768600977E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=4.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.60D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.65D-07 Max=1.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=5.65D-08 Max=5.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.79D-09 Max=7.68D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000755953 0.000325703 -0.000136111 2 6 -0.000026911 0.000244496 -0.000033137 3 6 -0.000588404 0.000620921 -0.000666112 4 6 0.000432535 0.000538708 -0.000478919 5 1 0.000142943 0.000035987 -0.000016111 6 1 0.000079182 0.000066483 -0.000053799 7 6 -0.000047752 0.000460664 -0.000077269 8 6 -0.000197319 0.000534065 -0.000448518 9 1 -0.000063176 0.000076085 -0.000074393 10 1 0.000013038 0.000006701 0.000013132 11 8 -0.001281894 -0.000199956 0.000070807 12 8 0.000838685 -0.001332813 -0.002066093 13 16 -0.001614699 -0.000396022 0.001674716 14 6 0.000628207 -0.000303068 0.000928398 15 6 0.000609471 -0.000406798 0.000909363 16 1 0.000089172 -0.000123148 0.000137988 17 1 0.000066826 -0.000042811 0.000095536 18 1 0.000065974 -0.000033592 0.000108310 19 1 0.000098170 -0.000071607 0.000112211 ------------------------------------------------------------------- Cartesian Forces: Max 0.002066093 RMS 0.000596140 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 = 0.000000113 at pt 24 Maximum DWI gradient std dev = 0.017063164 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 = 0.30463 NET REACTION COORDINATE UP TO THIS POINT = 5.17668 # 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 -0.135295 -1.267044 1.570215 2 6 0 -0.419450 0.158573 1.238959 3 6 0 0.688865 -1.253777 -0.695918 4 6 0 0.447659 -1.992805 0.602751 5 1 0 -0.406179 -1.637283 2.551552 6 1 0 0.725154 -3.033866 0.671804 7 6 0 0.800835 0.837910 0.665280 8 6 0 1.442293 0.041916 -0.410560 9 1 0 1.129810 -1.872087 -1.503131 10 1 0 -0.881771 0.727729 2.064868 11 8 0 -0.607347 -0.888863 -1.224002 12 8 0 -1.714109 1.454039 -0.715757 13 16 0 -1.588962 0.085603 -0.233992 14 6 0 1.199998 2.049610 1.060352 15 6 0 2.520553 0.401792 -1.107735 16 1 0 3.056561 1.326831 -0.940745 17 1 0 2.943710 -0.194841 -1.903747 18 1 0 2.048186 2.565446 0.633247 19 1 0 0.700034 2.623165 1.826929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490926 0.000000 3 C 2.411383 2.639478 0.000000 4 C 1.342591 2.405217 1.513566 0.000000 5 H 1.083272 2.224450 3.448515 2.157142 0.000000 6 H 2.160827 3.438524 2.245149 1.079620 2.600733 7 C 2.475091 1.509867 2.498109 2.853347 3.337887 8 C 2.850548 2.490102 1.525747 2.481166 3.874361 9 H 3.378168 3.747378 1.108302 2.216898 4.342217 10 H 2.186556 1.104448 3.743688 3.362511 2.460962 11 O 2.858933 2.683021 1.446444 2.380914 3.854271 12 O 3.888781 2.678673 3.620352 4.276967 4.684257 13 S 2.682902 1.882197 2.682501 3.027828 3.482322 14 C 3.611531 2.496103 3.775991 4.137213 4.289134 15 C 4.124313 3.769581 2.503115 3.599548 5.110184 16 H 4.818822 4.265980 3.510764 4.495412 5.742185 17 H 4.764273 4.616529 2.768487 3.968057 5.757785 18 H 4.509265 3.499879 4.266251 4.831177 5.231323 19 H 3.987155 2.770048 4.625534 4.782206 4.460965 6 7 8 9 10 6 H 0.000000 7 C 3.872520 0.000000 8 C 3.338598 1.484084 0.000000 9 H 2.498763 3.486303 2.225930 0.000000 10 H 4.321161 2.191381 3.464009 4.851404 0.000000 11 O 3.157638 2.921319 2.393545 2.015529 3.674961 12 O 5.293073 2.934591 3.471327 4.446454 2.992021 13 S 3.988319 2.661914 3.036707 3.582595 2.489418 14 C 5.120368 1.335527 2.500625 4.685731 2.662740 15 C 4.265438 2.508229 1.333495 2.694630 4.663416 16 H 5.201101 2.811878 2.130250 3.776470 4.990300 17 H 4.428940 3.501198 2.130708 2.502774 5.588859 18 H 5.753624 2.131031 2.797292 5.009912 3.743179 19 H 5.773815 2.132306 3.495734 5.610820 2.480202 11 12 13 14 15 11 O 0.000000 12 O 2.640535 0.000000 13 S 1.700962 1.456152 0.000000 14 C 4.137559 3.464288 3.648417 0.000000 15 C 3.385715 4.381008 4.213255 3.026511 0.000000 16 H 4.291125 4.777667 4.860147 2.823760 1.082075 17 H 3.681538 5.081870 4.838579 4.106577 1.081050 18 H 4.736399 4.148482 4.486711 1.080707 2.817010 19 H 4.832366 3.695970 3.990754 1.080079 4.106220 16 17 18 19 16 H 0.000000 17 H 1.804327 0.000000 18 H 2.242418 3.854541 0.000000 19 H 3.859238 5.185864 1.801589 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3497112 1.1355956 0.9694191 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9826343729 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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_exo_ircPM6.chk" B after Tr= 0.000807 -0.000042 0.000514 Rot= 1.000000 -0.000170 0.000049 0.000074 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.320732325148E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.92D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=6.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=4.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.59D-06 Max=3.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.64D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.56D-08 Max=5.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.62D-09 Max=7.31D-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 0.000525492 0.000212595 -0.000126896 2 6 0.000001628 0.000164156 -0.000038309 3 6 -0.000383278 0.000407886 -0.000440306 4 6 0.000346821 0.000351382 -0.000331922 5 1 0.000096832 0.000026775 -0.000020945 6 1 0.000058050 0.000047047 -0.000037497 7 6 0.000012659 0.000344809 -0.000014507 8 6 -0.000079680 0.000382805 -0.000324010 9 1 -0.000045946 0.000056101 -0.000049084 10 1 0.000009708 0.000001963 0.000007023 11 8 -0.000899641 -0.000261439 0.000171742 12 8 0.000328022 -0.000950518 -0.001418931 13 16 -0.001037156 -0.000031403 0.000973895 14 6 0.000495464 -0.000276430 0.000652266 15 6 0.000355592 -0.000260500 0.000680288 16 1 0.000041911 -0.000099570 0.000100803 17 1 0.000043079 -0.000023613 0.000068700 18 1 0.000051148 -0.000031903 0.000075632 19 1 0.000079295 -0.000060143 0.000072059 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418931 RMS 0.000398331 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 = 0.000000082 at pt 24 Maximum DWI gradient std dev = 0.024237465 at pt 36 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 = 0.30479 NET REACTION COORDINATE UP TO THIS POINT = 5.48147 # 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 -0.126442 -1.263156 1.567870 2 6 0 -0.419389 0.161780 1.237930 3 6 0 0.682793 -1.246970 -0.703389 4 6 0 0.454109 -1.986951 0.597464 5 1 0 -0.388292 -1.633589 2.551516 6 1 0 0.737978 -3.026288 0.665521 7 6 0 0.800656 0.841847 0.664637 8 6 0 1.438422 0.047230 -0.414562 9 1 0 1.121959 -1.862070 -1.514106 10 1 0 -0.880154 0.728472 2.066409 11 8 0 -0.619071 -0.892585 -1.221505 12 8 0 -1.711887 1.444569 -0.734813 13 16 0 -1.595492 0.084422 -0.227834 14 6 0 1.210091 2.045837 1.072474 15 6 0 2.528553 0.397906 -1.097755 16 1 0 3.072616 1.316384 -0.920830 17 1 0 2.954026 -0.199754 -1.891741 18 1 0 2.061425 2.559822 0.649408 19 1 0 0.716075 2.614791 1.846239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491684 0.000000 3 C 2.411170 2.639717 0.000000 4 C 1.342612 2.406292 1.513964 0.000000 5 H 1.083211 2.224820 3.448348 2.157041 0.000000 6 H 2.161039 3.439612 2.245648 1.079553 2.600975 7 C 2.471108 1.509856 2.499709 2.850738 3.331920 8 C 2.845338 2.489039 1.526221 2.476078 3.867772 9 H 3.378725 3.747723 1.108367 2.218186 4.343080 10 H 2.187054 1.104455 3.743923 3.363269 2.461014 11 O 2.856680 2.683352 1.445298 2.378655 3.852016 12 O 3.892012 2.684737 3.602758 4.271046 4.693284 13 S 2.683027 1.880869 2.681295 3.028625 3.483344 14 C 3.602939 2.496448 3.778136 4.130438 4.275578 15 C 4.112625 3.768494 2.503591 3.586729 5.094324 16 H 4.804335 4.264676 3.511313 4.480382 5.721662 17 H 4.752791 4.615786 2.768996 3.954719 5.741908 18 H 4.499499 3.500200 4.268764 4.822790 5.215729 19 H 3.978165 2.770665 4.627625 4.775364 4.445872 6 7 8 9 10 6 H 0.000000 7 C 3.868643 0.000000 8 C 3.332224 1.484194 0.000000 9 H 2.500724 3.487309 2.225887 0.000000 10 H 4.321928 2.191561 3.463395 4.851747 0.000000 11 O 3.155176 2.929405 2.401602 2.014126 3.675101 12 O 5.286902 2.938470 3.461151 4.424007 3.008558 13 S 3.989948 2.666782 3.039883 3.581601 2.487984 14 C 5.110279 1.335500 2.501567 4.687205 2.663171 15 C 4.247400 2.507736 1.333458 2.694317 4.662670 16 H 5.179368 2.810818 2.130176 3.776189 4.989352 17 H 4.409054 3.501001 2.130754 2.502473 5.588336 18 H 5.740766 2.131011 2.798800 5.011637 3.743611 19 H 5.763363 2.132292 3.496481 5.612392 2.480851 11 12 13 14 15 11 O 0.000000 12 O 2.625529 0.000000 13 S 1.701565 1.456219 0.000000 14 C 4.152408 3.487945 3.661864 0.000000 15 C 3.404148 4.382758 4.226439 3.027196 0.000000 16 H 4.312599 4.789834 4.877419 2.823892 1.082086 17 H 3.700845 5.080652 4.852573 4.107379 1.081036 18 H 4.754418 4.171060 4.502244 1.080711 2.818629 19 H 4.847201 3.731789 4.005982 1.080034 4.106916 16 17 18 19 16 H 0.000000 17 H 1.804274 0.000000 18 H 2.243723 3.856090 0.000000 19 H 3.859511 5.186770 1.801497 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3535419 1.1309881 0.9685339 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9490165018 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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_exo_ircPM6.chk" B after Tr= 0.000854 -0.000050 0.000539 Rot= 1.000000 -0.000181 0.000050 0.000081 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.322593699916E-01 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.02D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.87D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=4.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.62D-06 Max=3.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=1.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.63D-07 Max=1.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.47D-08 Max=5.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-09 Max=7.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000277291 0.000136789 -0.000079381 2 6 -0.000000927 0.000104089 -0.000046961 3 6 -0.000200012 0.000216364 -0.000223305 4 6 0.000218313 0.000206694 -0.000173602 5 1 0.000051776 0.000021116 -0.000019603 6 1 0.000034501 0.000033106 -0.000019473 7 6 0.000054117 0.000254899 0.000019896 8 6 0.000031916 0.000241399 -0.000214258 9 1 -0.000028563 0.000033681 -0.000022282 10 1 0.000004401 0.000002508 -0.000000534 11 8 -0.000466979 -0.000193487 0.000146904 12 8 0.000025992 -0.000595111 -0.000740107 13 16 -0.000563402 0.000104950 0.000405761 14 6 0.000324225 -0.000258725 0.000387314 15 6 0.000129430 -0.000141836 0.000402529 16 1 0.000002064 -0.000074014 0.000055441 17 1 0.000019584 -0.000010516 0.000040316 18 1 0.000031663 -0.000031282 0.000048263 19 1 0.000054609 -0.000050624 0.000033083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000740107 RMS 0.000220432 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 = 0.000000060 at pt 46 Maximum DWI gradient std dev = 0.040068613 at pt 73 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 = 0.30469 NET REACTION COORDINATE UP TO THIS POINT = 5.78616 # 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 -0.118824 -1.257931 1.565680 2 6 0 -0.419754 0.166158 1.235671 3 6 0 0.677832 -1.240696 -0.709662 4 6 0 0.460727 -1.980483 0.593709 5 1 0 -0.373052 -1.627730 2.551483 6 1 0 0.751135 -3.017924 0.661951 7 6 0 0.801573 0.845503 0.664319 8 6 0 1.435212 0.052443 -0.418598 9 1 0 1.115388 -1.853356 -1.523145 10 1 0 -0.879590 0.731266 2.065767 11 8 0 -0.629275 -0.896729 -1.218800 12 8 0 -1.714901 1.435041 -0.752802 13 16 0 -1.601838 0.083205 -0.223484 14 6 0 1.224063 2.039753 1.087263 15 6 0 2.535395 0.394870 -1.089659 16 1 0 3.086360 1.307499 -0.904067 17 1 0 2.962718 -0.203670 -1.881967 18 1 0 2.080401 2.550205 0.670013 19 1 0 0.736761 2.603960 1.868668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492479 0.000000 3 C 2.410838 2.639745 0.000000 4 C 1.342642 2.407369 1.514330 0.000000 5 H 1.083139 2.225214 3.448075 2.156965 0.000000 6 H 2.161280 3.440714 2.246160 1.079481 2.601301 7 C 2.466581 1.509832 2.501072 2.847342 3.325360 8 C 2.840681 2.488058 1.526614 2.471269 3.861888 9 H 3.379150 3.747822 1.108406 2.219418 4.343841 10 H 2.187637 1.104471 3.743956 3.364072 2.461171 11 O 2.853832 2.682919 1.444321 2.376514 3.849032 12 O 3.895500 2.691003 3.589792 4.267582 4.701003 13 S 2.683111 1.879718 2.680668 3.029981 3.483914 14 C 3.592624 2.496901 3.780033 4.121719 4.259712 15 C 4.102129 3.767276 2.503999 3.574951 5.080147 16 H 4.791063 4.263094 3.511708 4.466330 5.702975 17 H 4.742746 4.614927 2.769553 3.942841 5.728070 18 H 4.487841 3.500632 4.271023 4.812099 5.197548 19 H 3.967119 2.771478 4.629540 4.766428 4.427768 6 7 8 9 10 6 H 0.000000 7 C 3.863757 0.000000 8 C 3.326064 1.484302 0.000000 9 H 2.502708 3.488169 2.225844 0.000000 10 H 4.322775 2.191670 3.462828 4.851855 0.000000 11 O 3.153130 2.937487 2.409015 2.012861 3.674426 12 O 5.283158 2.947614 3.456369 4.406532 3.022810 13 S 3.992177 2.673140 3.043466 3.580881 2.486422 14 C 5.097514 1.335519 2.502320 4.688533 2.663637 15 C 4.230708 2.507119 1.333410 2.694226 4.661759 16 H 5.158970 2.809541 2.130055 3.776109 4.988057 17 H 4.391201 3.500697 2.130802 2.502568 5.587668 18 H 5.724603 2.131066 2.800029 5.013238 3.744090 19 H 5.749953 2.132330 3.497093 5.613861 2.481617 11 12 13 14 15 11 O 0.000000 12 O 2.613980 0.000000 13 S 1.701999 1.456167 0.000000 14 C 4.168418 3.519805 3.678566 0.000000 15 C 3.420532 4.388672 4.238406 3.027247 0.000000 16 H 4.331699 4.805336 4.892983 2.823073 1.082081 17 H 3.717867 5.083356 4.864980 4.107578 1.081022 18 H 4.774025 4.203845 4.521428 1.080729 2.819386 19 H 4.863469 3.774802 4.024966 1.079994 4.106928 16 17 18 19 16 H 0.000000 17 H 1.804220 0.000000 18 H 2.243658 3.856802 0.000000 19 H 3.858689 5.186997 1.801396 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3576955 1.1251507 0.9671707 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8820894697 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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_exo_ircPM6.chk" B after Tr= 0.000900 -0.000047 0.000589 Rot= 1.000000 -0.000182 0.000044 0.000107 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) = -0.323429789789E-01 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=4.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.62D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.97D-07 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.63D-07 Max=1.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.49D-08 Max=5.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.35D-09 Max=6.95D-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 0.000048317 0.000064829 -0.000012394 2 6 -0.000001040 0.000053653 -0.000031176 3 6 -0.000048466 0.000050061 -0.000032463 4 6 0.000050990 0.000072803 -0.000033976 5 1 0.000011902 0.000014201 -0.000013163 6 1 0.000006493 0.000018967 -0.000004716 7 6 0.000096065 0.000228646 0.000067871 8 6 0.000090602 0.000108804 -0.000089362 9 1 -0.000009745 0.000010340 0.000000160 10 1 -0.000000459 0.000004430 -0.000004253 11 8 -0.000064360 -0.000058350 0.000045065 12 8 -0.000087479 -0.000264533 -0.000145522 13 16 -0.000144084 0.000098768 0.000003566 14 6 0.000102820 -0.000253062 0.000107588 15 6 -0.000052131 -0.000030835 0.000108333 16 1 -0.000023495 -0.000039988 0.000009902 17 1 -0.000001738 -0.000000205 0.000010665 18 1 -0.000000236 -0.000034611 0.000021619 19 1 0.000026044 -0.000043920 -0.000007745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264533 RMS 0.000080354 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 = 0.000000067 at pt 15 Maximum DWI gradient std dev = 0.104478350 at pt 149 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 = 0.30102 NET REACTION COORDINATE UP TO THIS POINT = 6.08718 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001274 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 -0.169711 -1.276786 1.604889 2 6 0 -0.209517 0.097065 1.488604 3 6 0 0.976129 -1.398712 -0.506387 4 6 0 0.447069 -2.054221 0.590561 5 1 0 -0.710111 -1.784847 2.404370 6 1 0 0.365102 -3.135921 0.613374 7 6 0 0.823932 0.802407 0.698946 8 6 0 1.468840 -0.002900 -0.372013 9 1 0 1.260786 -1.942333 -1.408699 10 1 0 -0.767690 0.702138 2.203934 11 8 0 -0.765698 -0.806373 -1.205484 12 8 0 -1.838519 1.513120 -0.615218 13 16 0 -1.575738 0.125544 -0.427620 14 6 0 1.162392 2.071282 0.973224 15 6 0 2.452809 0.450331 -1.161415 16 1 0 2.867286 1.446189 -1.085857 17 1 0 2.911848 -0.141383 -1.940448 18 1 0 1.922945 2.617586 0.435611 19 1 0 0.693489 2.655431 1.751386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379338 0.000000 3 C 2.405266 2.760995 0.000000 4 C 1.419044 2.421904 1.383074 0.000000 5 H 1.090563 2.151933 3.386002 2.168301 0.000000 6 H 2.173824 3.398296 2.155253 1.085041 2.487800 7 C 2.476106 1.479555 2.514143 2.883418 3.457693 8 C 2.866318 2.507742 1.486308 2.485656 3.953665 9 H 3.401616 3.836053 1.091201 2.161411 4.295198 10 H 2.152341 1.090581 3.847117 3.417035 2.495714 11 O 2.911132 2.895453 1.968137 2.500742 3.740528 12 O 3.936670 3.014121 4.051278 4.404968 4.611703 13 S 2.841572 2.353569 2.973480 3.143218 3.524070 14 C 3.658287 2.458716 3.776877 4.204509 4.519312 15 C 4.184851 3.772979 2.455321 3.655844 5.264495 16 H 4.886518 4.232576 3.464927 4.573915 5.951391 17 H 4.832656 4.643078 2.717428 4.017474 5.890417 18 H 4.573025 3.465431 4.232549 4.901837 5.494581 19 H 4.028512 2.725750 4.649032 4.856858 4.702399 6 7 8 9 10 6 H 0.000000 7 C 3.965889 0.000000 8 C 3.464831 1.487070 0.000000 9 H 2.513102 3.488066 2.208938 0.000000 10 H 4.306251 2.192784 3.483482 4.915186 0.000000 11 O 3.164450 2.956679 2.516626 2.332024 3.728236 12 O 5.289515 3.052996 3.646380 4.709083 3.122816 13 S 3.935439 2.736002 3.047794 3.644791 2.812557 14 C 5.280164 1.341577 2.491145 4.668227 2.667287 15 C 4.513269 2.497627 1.340435 2.684569 4.664824 16 H 5.490360 2.788418 2.136605 3.763928 4.958768 17 H 4.687770 3.495216 2.135753 2.500437 5.605928 18 H 5.963332 2.138235 2.779463 4.963144 3.746388 19 H 5.911233 2.135028 3.489515 5.607798 2.480967 11 12 13 14 15 11 O 0.000000 12 O 2.622863 0.000000 13 S 1.459352 1.424645 0.000000 14 C 4.092090 3.440953 3.639453 0.000000 15 C 3.455435 4.454587 4.107692 2.974784 0.000000 16 H 4.276320 4.729754 4.681649 2.745399 1.081311 17 H 3.808770 5.201884 4.743241 4.055363 1.080618 18 H 4.652471 4.058657 4.381350 1.079776 2.743764 19 H 4.780837 3.649213 4.037052 1.080110 4.054884 16 17 18 19 16 H 0.000000 17 H 1.803523 0.000000 18 H 2.139817 3.772996 0.000000 19 H 3.773276 5.135458 1.801183 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2932325 1.0958795 0.9332964 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.2228439522 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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_exo_ircPM6.chk" B after Tr= -0.010001 -0.000691 -0.005713 Rot= 1.000000 0.000135 -0.000189 0.000391 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.917785684783E-02 A.U. after 19 cycles NFock= 18 Conv=0.46D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.22D-04 Max=4.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.73D-05 Max=9.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.15D-05 Max=2.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.15D-06 Max=9.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.36D-06 Max=2.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.96D-07 Max=6.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.53D-07 Max=1.56D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.41D-08 Max=2.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000117019 -0.000074835 0.000394065 2 6 0.002210873 0.000046700 0.002505629 3 6 0.004102554 -0.001280929 0.001777546 4 6 0.000336478 -0.000393469 0.000046247 5 1 -0.000105954 -0.000004012 -0.000157277 6 1 -0.000173023 0.000068453 -0.000053296 7 6 0.000189263 -0.000201955 0.000165213 8 6 0.000422565 -0.000421111 0.000264227 9 1 0.000370561 -0.000112419 0.000153025 10 1 0.000140795 0.000002014 0.000145240 11 8 -0.004006329 0.000932658 -0.002293837 12 8 -0.000604956 0.000222342 0.000125051 13 16 -0.002286569 0.001007792 -0.002705597 14 6 -0.000130854 -0.000054308 -0.000192070 15 6 -0.000225191 0.000202688 -0.000061383 16 1 -0.000114874 0.000046759 -0.000091030 17 1 0.000031619 0.000006676 0.000037995 18 1 -0.000055274 0.000015781 -0.000064315 19 1 0.000015336 -0.000008824 0.000004568 ------------------------------------------------------------------- Cartesian Forces: Max 0.004102554 RMS 0.001111549 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 = 0.000007673 at pt 16 Maximum DWI gradient std dev = 0.043696431 at pt 20 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 = 0.30502 NET REACTION COORDINATE UP TO THIS POINT = 0.30502 # 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 -0.170716 -1.274512 1.607533 2 6 0 -0.196252 0.094836 1.503638 3 6 0 0.999719 -1.407761 -0.493774 4 6 0 0.450259 -2.055676 0.588432 5 1 0 -0.720458 -1.787686 2.397158 6 1 0 0.352276 -3.136444 0.610030 7 6 0 0.825449 0.801077 0.699943 8 6 0 1.471147 -0.005176 -0.370035 9 1 0 1.282615 -1.948238 -1.398092 10 1 0 -0.758682 0.702532 2.213494 11 8 0 -0.784397 -0.801045 -1.214786 12 8 0 -1.841324 1.514414 -0.614680 13 16 0 -1.580386 0.127074 -0.434201 14 6 0 1.161727 2.071216 0.971933 15 6 0 2.451738 0.451798 -1.162072 16 1 0 2.859541 1.450573 -1.092093 17 1 0 2.913994 -0.140675 -1.938622 18 1 0 1.919097 2.618856 0.430886 19 1 0 0.694330 2.655120 1.751282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373522 0.000000 3 C 2.408976 2.770885 0.000000 4 C 1.426321 2.424929 1.375816 0.000000 5 H 1.090446 2.148734 3.385387 2.171149 0.000000 6 H 2.176079 3.397144 2.150793 1.085416 2.482687 7 C 2.474699 1.479383 2.516803 2.883442 3.460067 8 C 2.866654 2.510154 1.484857 2.483027 3.954470 9 H 3.405856 3.844637 1.090841 2.156533 4.294415 10 H 2.149790 1.090649 3.856762 3.421998 2.497274 11 O 2.926818 2.922045 2.017681 2.519934 3.744822 12 O 3.937928 3.034590 4.077408 4.409577 4.607752 13 S 2.849613 2.381614 3.002700 3.151776 3.524539 14 C 3.656951 2.456195 3.778602 4.205294 4.523828 15 C 4.186660 3.774292 2.452130 3.654806 5.267470 16 H 4.888407 4.232459 3.462225 4.574121 5.956306 17 H 4.834898 4.645240 2.712479 4.015373 5.892443 18 H 4.572760 3.463550 4.232482 4.902403 5.500099 19 H 4.026286 2.722043 4.651940 4.858332 4.707155 6 7 8 9 10 6 H 0.000000 7 C 3.966869 0.000000 8 C 3.466589 1.487220 0.000000 9 H 2.511954 3.488479 2.206340 0.000000 10 H 4.306165 2.193175 3.485342 4.923111 0.000000 11 O 3.174283 2.970620 2.536629 2.371116 3.743595 12 O 5.286046 3.057575 3.652598 4.728920 3.135257 13 S 3.933973 2.743830 3.055070 3.665075 2.831367 14 C 5.282604 1.341758 2.491591 4.667724 2.665097 15 C 4.519244 2.496780 1.340786 2.680061 4.665201 16 H 5.497665 2.787609 2.137337 3.759288 4.957621 17 H 4.693896 3.494416 2.135564 2.494164 5.607104 18 H 5.967453 2.138406 2.779870 4.960708 3.744394 19 H 5.912839 2.135411 3.490072 5.608524 2.477394 11 12 13 14 15 11 O 0.000000 12 O 2.615066 0.000000 13 S 1.450625 1.423157 0.000000 14 C 4.101100 3.441757 3.643637 0.000000 15 C 3.470585 4.456363 4.110141 2.973318 0.000000 16 H 4.285221 4.725477 4.679468 2.743715 1.081088 17 H 3.825980 5.206265 4.747043 4.053916 1.080618 18 H 4.659704 4.056325 4.382207 1.079931 2.741781 19 H 4.788451 3.650826 4.042485 1.080180 4.053485 16 17 18 19 16 H 0.000000 17 H 1.803233 0.000000 18 H 2.137471 3.770862 0.000000 19 H 3.771452 5.134080 1.801337 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2901623 1.0894110 0.9296415 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.8263709078 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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_exo_ircPM6.chk" B after Tr= -0.000011 -0.000031 -0.000003 Rot= 1.000000 0.000009 0.000027 -0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.828001013963E-02 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.95D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.20D-05 Max=9.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.98D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.59D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.10D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.07D-07 Max=5.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.34D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.38D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.08D-09 Max=4.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000167617 0.000111764 0.000587696 2 6 0.003544490 -0.000276272 0.003932519 3 6 0.006247359 -0.002115989 0.003076339 4 6 0.000613747 -0.000481169 -0.000072840 5 1 -0.000193831 -0.000033272 -0.000193750 6 1 -0.000264429 0.000049789 -0.000076366 7 6 0.000457456 -0.000385289 0.000372188 8 6 0.000791391 -0.000662715 0.000567606 9 1 0.000584316 -0.000175341 0.000251296 10 1 0.000244326 0.000004562 0.000249389 11 8 -0.006450591 0.001538432 -0.003600788 12 8 -0.001041929 0.000498882 0.000228941 13 16 -0.003612583 0.001428660 -0.004562558 14 6 -0.000189102 -0.000033461 -0.000379892 15 6 -0.000338283 0.000404088 -0.000160353 16 1 -0.000196924 0.000087413 -0.000151978 17 1 0.000051405 0.000020879 0.000049091 18 1 -0.000101161 0.000028642 -0.000113193 19 1 0.000021960 -0.000009604 -0.000003348 ------------------------------------------------------------------- Cartesian Forces: Max 0.006450591 RMS 0.001774540 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 = 0.000005548 at pt 14 Maximum DWI gradient std dev = 0.025638279 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 = 0.30501 NET REACTION COORDINATE UP TO THIS POINT = 0.61002 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.171579 -1.272983 1.610046 2 6 0 -0.182810 0.092723 1.518418 3 6 0 1.022719 -1.416223 -0.481368 4 6 0 0.453103 -2.057229 0.587099 5 1 0 -0.730115 -1.790299 2.390604 6 1 0 0.340693 -3.136989 0.607004 7 6 0 0.827581 0.799492 0.701488 8 6 0 1.474214 -0.007628 -0.367520 9 1 0 1.307437 -1.955091 -1.385817 10 1 0 -0.747567 0.702536 2.224693 11 8 0 -0.802794 -0.796557 -1.224853 12 8 0 -1.844417 1.516135 -0.614000 13 16 0 -1.585459 0.128897 -0.440875 14 6 0 1.161044 2.071224 0.970373 15 6 0 2.450578 0.453505 -1.162872 16 1 0 2.850786 1.455553 -1.099054 17 1 0 2.916294 -0.139586 -1.936883 18 1 0 1.914556 2.620441 0.425307 19 1 0 0.695174 2.654922 1.750879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368823 0.000000 3 C 2.412650 2.780173 0.000000 4 C 1.432372 2.427764 1.370027 0.000000 5 H 1.090343 2.146165 3.385348 2.173450 0.000000 6 H 2.177851 3.396436 2.147266 1.085778 2.478191 7 C 2.473652 1.479117 2.519250 2.883432 3.462160 8 C 2.867146 2.512481 1.483560 2.480893 3.955279 9 H 3.409979 3.853435 1.090629 2.152374 4.294197 10 H 2.147610 1.090709 3.865982 3.426314 2.498411 11 O 2.943139 2.949700 2.066216 2.539634 3.750244 12 O 3.940045 3.055200 4.103265 4.414768 4.604544 13 S 2.858427 2.409888 3.031770 3.160952 3.525933 14 C 3.656335 2.453724 3.780076 4.206211 4.528234 15 C 4.188739 3.775475 2.449308 3.654599 5.270546 16 H 4.890687 4.232159 3.459835 4.575110 5.961218 17 H 4.837381 4.647313 2.708127 4.014368 5.894769 18 H 4.573217 3.461675 4.232268 4.903328 5.505570 19 H 4.024864 2.718410 4.654507 4.859768 4.711760 6 7 8 9 10 6 H 0.000000 7 C 3.967603 0.000000 8 C 3.468064 1.487399 0.000000 9 H 2.510540 3.489245 2.203941 0.000000 10 H 4.306179 2.193318 3.487149 4.931714 0.000000 11 O 3.184475 2.986015 2.557771 2.412713 3.761608 12 O 5.283666 3.063276 3.660044 4.751768 3.150111 13 S 3.933717 2.752718 3.063596 3.688465 2.852433 14 C 5.284932 1.341939 2.491919 4.667363 2.662597 15 C 4.525011 2.495929 1.341087 2.675409 4.665377 16 H 5.504783 2.786705 2.137987 3.754551 4.956054 17 H 4.699948 3.493650 2.135394 2.487601 5.608187 18 H 5.971437 2.138608 2.780148 4.958252 3.742065 19 H 5.914418 2.135737 3.490514 5.609451 2.473421 11 12 13 14 15 11 O 0.000000 12 O 2.608959 0.000000 13 S 1.443486 1.421781 0.000000 14 C 4.110942 3.442552 3.647950 0.000000 15 C 3.485817 4.458411 4.112936 2.971640 0.000000 16 H 4.293771 4.720581 4.676910 2.741680 1.080897 17 H 3.843204 5.211123 4.751411 4.052249 1.080621 18 H 4.667215 4.053336 4.382712 1.080054 2.739570 19 H 4.797040 3.652261 4.047947 1.080244 4.051866 16 17 18 19 16 H 0.000000 17 H 1.802974 0.000000 18 H 2.134753 3.768444 0.000000 19 H 3.769253 5.132469 1.801450 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2868264 1.0826525 0.9257037 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.4045927383 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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_exo_ircPM6.chk" B after Tr= 0.000047 -0.000031 0.000023 Rot= 1.000000 0.000018 0.000020 -0.000019 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.707930263042E-02 A.U. after 15 cycles NFock= 14 Conv=0.59D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.43D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.71D-05 Max=9.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.82D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.06D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.16D-07 Max=1.01D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.28D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=3.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000178912 0.000043031 0.000680262 2 6 0.004266087 -0.000441508 0.004574826 3 6 0.007169525 -0.002405855 0.003708543 4 6 0.000673279 -0.000560881 0.000027492 5 1 -0.000219791 -0.000042515 -0.000192651 6 1 -0.000276741 0.000037308 -0.000078512 7 6 0.000788017 -0.000549009 0.000632309 8 6 0.001190620 -0.000826876 0.000880445 9 1 0.000750735 -0.000220769 0.000349252 10 1 0.000344077 -0.000004769 0.000336909 11 8 -0.007565219 0.001532630 -0.004559800 12 8 -0.001376472 0.000811048 0.000333145 13 16 -0.004605756 0.001851543 -0.005559212 14 6 -0.000224076 0.000001561 -0.000550734 15 6 -0.000420470 0.000579059 -0.000258496 16 1 -0.000261861 0.000121101 -0.000200030 17 1 0.000063502 0.000038059 0.000050753 18 1 -0.000141112 0.000042994 -0.000158921 19 1 0.000024568 -0.000006152 -0.000015580 ------------------------------------------------------------------- Cartesian Forces: Max 0.007565219 RMS 0.002121581 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 = 0.000003919 at pt 33 Maximum DWI gradient std dev = 0.014410144 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 = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 0.91506 # 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 -0.172318 -1.272181 1.612449 2 6 0 -0.169235 0.090611 1.532801 3 6 0 1.044898 -1.424050 -0.469110 4 6 0 0.455579 -2.058884 0.586534 5 1 0 -0.738926 -1.792665 2.384903 6 1 0 0.330637 -3.137624 0.604422 7 6 0 0.830497 0.797614 0.703690 8 6 0 1.478160 -0.010252 -0.364363 9 1 0 1.335030 -1.962797 -1.371774 10 1 0 -0.734266 0.702075 2.237494 11 8 0 -0.820811 -0.792924 -1.235657 12 8 0 -1.847839 1.518322 -0.613150 13 16 0 -1.590952 0.130999 -0.447673 14 6 0 1.160341 2.071338 0.968496 15 6 0 2.449301 0.455497 -1.163866 16 1 0 2.840960 1.461161 -1.106772 17 1 0 2.918608 -0.137978 -1.935413 18 1 0 1.909254 2.622375 0.418756 19 1 0 0.695930 2.654937 1.750020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365121 0.000000 3 C 2.416106 2.788542 0.000000 4 C 1.437240 2.430256 1.365539 0.000000 5 H 1.090244 2.144144 3.385748 2.175280 0.000000 6 H 2.179211 3.396066 2.144522 1.086099 2.474468 7 C 2.472961 1.478764 2.521352 2.883378 3.463973 8 C 2.867810 2.514621 1.482401 2.479269 3.956126 9 H 3.413888 3.862105 1.090517 2.148869 4.294514 10 H 2.145730 1.090753 3.874473 3.429913 2.499096 11 O 2.960057 2.978178 2.113477 2.559727 3.756945 12 O 3.943041 3.075903 4.128708 4.420564 4.602244 13 S 2.868020 2.438276 3.060448 3.170719 3.528444 14 C 3.656470 2.451426 3.781239 4.207293 4.532542 15 C 4.191144 3.776491 2.446984 3.655262 5.273782 16 H 4.893380 4.231670 3.457874 4.576904 5.966134 17 H 4.840203 4.649251 2.704591 4.014549 5.897513 18 H 4.574431 3.459920 4.231900 4.904642 5.511004 19 H 4.024306 2.715043 4.656656 4.861232 4.716254 6 7 8 9 10 6 H 0.000000 7 C 3.968099 0.000000 8 C 3.469267 1.487566 0.000000 9 H 2.508859 3.490268 2.201771 0.000000 10 H 4.306302 2.193210 3.488825 4.940683 0.000000 11 O 3.195206 3.002947 2.580115 2.456579 3.782233 12 O 5.282620 3.070337 3.668883 4.777484 3.167409 13 S 3.934883 2.762865 3.073490 3.714743 2.875789 14 C 5.287177 1.342122 2.492095 4.667079 2.659844 15 C 4.530574 2.495062 1.341358 2.670763 4.665314 16 H 5.511691 2.785683 2.138563 3.749872 4.954046 17 H 4.705978 3.492907 2.135275 2.481002 5.609129 18 H 5.975291 2.138845 2.780260 4.955758 3.739460 19 H 5.916046 2.136016 3.490806 5.610482 2.469162 11 12 13 14 15 11 O 0.000000 12 O 2.604642 0.000000 13 S 1.437939 1.420577 0.000000 14 C 4.121558 3.443338 3.652405 0.000000 15 C 3.501049 4.460751 4.116051 2.969735 0.000000 16 H 4.301869 4.715057 4.673926 2.739258 1.080748 17 H 3.860293 5.216390 4.756243 4.050342 1.080623 18 H 4.674891 4.049631 4.382819 1.080152 2.737098 19 H 4.806507 3.653385 4.053387 1.080298 4.050009 16 17 18 19 16 H 0.000000 17 H 1.802754 0.000000 18 H 2.131603 3.765695 0.000000 19 H 3.766631 5.130602 1.801521 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2832393 1.0756342 0.9214880 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.9588663669 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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_exo_ircPM6.chk" B after Tr= 0.000104 -0.000028 0.000048 Rot= 1.000000 0.000029 0.000011 -0.000033 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.573802321367E-02 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=3.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.30D-05 Max=8.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.76D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.48D-07 Max=3.94D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.04D-07 Max=8.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.17D-08 Max=1.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.65D-09 Max=3.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000165154 -0.000072306 0.000701426 2 6 0.004550541 -0.000572017 0.004708267 3 6 0.007279982 -0.002403554 0.003957468 4 6 0.000652589 -0.000593229 0.000162102 5 1 -0.000215765 -0.000043645 -0.000171530 6 1 -0.000251570 0.000023757 -0.000070094 7 6 0.001109430 -0.000672811 0.000885333 8 6 0.001542489 -0.000915716 0.001148248 9 1 0.000847579 -0.000243416 0.000425681 10 1 0.000418495 -0.000018555 0.000394975 11 8 -0.007891388 0.001331547 -0.005063483 12 8 -0.001600876 0.001056033 0.000427743 13 16 -0.005163543 0.002123368 -0.006059639 14 6 -0.000241960 0.000039865 -0.000692039 15 6 -0.000480227 0.000710480 -0.000342415 16 1 -0.000306040 0.000139921 -0.000229325 17 1 0.000064395 0.000056481 0.000042382 18 1 -0.000170557 0.000052527 -0.000193332 19 1 0.000021581 0.000001272 -0.000031768 ------------------------------------------------------------------- Cartesian Forces: Max 0.007891388 RMS 0.002257474 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 = 0.000002582 at pt 45 Maximum DWI gradient std dev = 0.009822503 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 = 0.30506 NET REACTION COORDINATE UP TO THIS POINT = 1.22012 # 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 -0.172941 -1.271974 1.614753 2 6 0 -0.155603 0.088398 1.546721 3 6 0 1.066149 -1.431280 -0.456943 4 6 0 0.457766 -2.060610 0.586600 5 1 0 -0.746925 -1.794809 2.380009 6 1 0 0.322065 -3.138369 0.602284 7 6 0 0.834213 0.795460 0.706549 8 6 0 1.482953 -0.013016 -0.360577 9 1 0 1.364666 -1.971095 -1.356181 10 1 0 -0.719114 0.701140 2.251576 11 8 0 -0.838485 -0.789983 -1.246966 12 8 0 -1.851568 1.520892 -0.612121 13 16 0 -1.596763 0.133322 -0.454643 14 6 0 1.159610 2.071557 0.966308 15 6 0 2.447894 0.457741 -1.165055 16 1 0 2.830233 1.467241 -1.115063 17 1 0 2.920727 -0.135809 -1.934385 18 1 0 1.903298 2.624570 0.411327 19 1 0 0.696481 2.655245 1.748585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362182 0.000000 3 C 2.419224 2.795848 0.000000 4 C 1.441123 2.432342 1.362046 0.000000 5 H 1.090152 2.142545 3.386397 2.176751 0.000000 6 H 2.180265 3.395902 2.142377 1.086382 2.471477 7 C 2.472544 1.478364 2.523069 2.883268 3.465539 8 C 2.868604 2.516532 1.481380 2.478063 3.957013 9 H 3.417521 3.870344 1.090478 2.145898 4.295231 10 H 2.144068 1.090788 3.882068 3.432849 2.499406 11 O 2.977364 3.007086 2.159404 2.580063 3.764705 12 O 3.946753 3.096601 4.153609 4.426863 4.600756 13 S 2.878285 2.466661 3.088541 3.180977 3.532020 14 C 3.657235 2.449405 3.782095 4.208511 4.536762 15 C 4.193808 3.777346 2.445209 3.656638 5.277152 16 H 4.896350 4.231018 3.456377 4.579301 5.970976 17 H 4.843348 4.651039 2.701951 4.015769 5.900673 18 H 4.576249 3.458376 4.231386 4.906241 5.516367 19 H 4.024532 2.712103 4.658401 4.862766 4.720710 6 7 8 9 10 6 H 0.000000 7 C 3.968397 0.000000 8 C 3.470245 1.487701 0.000000 9 H 2.507016 3.491427 2.199840 0.000000 10 H 4.306512 2.192905 3.490338 4.949635 0.000000 11 O 3.206481 3.021220 2.603543 2.502164 3.804930 12 O 5.282819 3.078728 3.679019 4.805388 3.186724 13 S 3.937380 2.774246 3.084625 3.743181 2.901087 14 C 5.289360 1.342304 2.492111 4.666802 2.656984 15 C 4.535929 2.494178 1.341607 2.666301 4.665035 16 H 5.518318 2.784539 2.139059 3.745422 4.951670 17 H 4.712017 3.492181 2.135215 2.474656 5.609919 18 H 5.978982 2.139098 2.780177 4.953215 3.736730 19 H 5.917784 2.136261 3.490948 5.611512 2.464840 11 12 13 14 15 11 O 0.000000 12 O 2.601828 0.000000 13 S 1.433616 1.419533 0.000000 14 C 4.132720 3.444106 3.656972 0.000000 15 C 3.516221 4.463340 4.119367 2.967623 0.000000 16 H 4.309519 4.709043 4.670523 2.736473 1.080635 17 H 3.877133 5.221861 4.761279 4.048211 1.080620 18 H 4.682572 4.045315 4.382539 1.080231 2.734357 19 H 4.816539 3.654073 4.058729 1.080342 4.047935 16 17 18 19 16 H 0.000000 17 H 1.802566 0.000000 18 H 2.128023 3.762607 0.000000 19 H 3.763606 5.128501 1.801558 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2794940 1.0684364 0.9170501 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4968450848 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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_exo_ircPM6.chk" B after Tr= 0.000149 -0.000024 0.000067 Rot= 1.000000 0.000038 0.000002 -0.000045 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.435895827803E-02 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=3.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.98D-05 Max=8.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.50D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-06 Max=7.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=9.92D-08 Max=8.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.42D-09 Max=3.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000136835 -0.000183654 0.000683721 2 6 0.004556656 -0.000669936 0.004552683 3 6 0.006955759 -0.002255621 0.003972779 4 6 0.000604832 -0.000595746 0.000285887 5 1 -0.000197766 -0.000040787 -0.000144901 6 1 -0.000212300 0.000012079 -0.000057720 7 6 0.001381975 -0.000752944 0.001099455 8 6 0.001813518 -0.000947731 0.001351027 9 1 0.000881884 -0.000245981 0.000476950 10 1 0.000463707 -0.000033229 0.000423041 11 8 -0.007772149 0.001089378 -0.005219723 12 8 -0.001732365 0.001209609 0.000506881 13 16 -0.005382318 0.002265306 -0.006249973 14 6 -0.000250678 0.000072952 -0.000795343 15 6 -0.000524995 0.000790311 -0.000405821 16 1 -0.000329822 0.000145960 -0.000241426 17 1 0.000055553 0.000072836 0.000026919 18 1 -0.000188502 0.000056432 -0.000214832 19 1 0.000013845 0.000010767 -0.000049605 ------------------------------------------------------------------- Cartesian Forces: Max 0.007772149 RMS 0.002265521 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= -0.0004329759 Current lowest Hessian eigenvalue = 0.0000522718 Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001595 at pt 45 Maximum DWI gradient std dev = 0.007489632 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 1.52520 # 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 -0.173443 -1.272239 1.616974 2 6 0 -0.141980 0.086033 1.560151 3 6 0 1.086474 -1.437974 -0.444831 4 6 0 0.459755 -2.062390 0.587179 5 1 0 -0.754200 -1.796763 2.375817 6 1 0 0.314837 -3.139230 0.600557 7 6 0 0.838706 0.793063 0.710040 8 6 0 1.488525 -0.015888 -0.356201 9 1 0 1.395591 -1.979723 -1.339322 10 1 0 -0.702526 0.699747 2.266570 11 8 0 -0.855867 -0.787581 -1.258596 12 8 0 -1.855577 1.523754 -0.610911 13 16 0 -1.602808 0.135822 -0.461812 14 6 0 1.158844 2.071874 0.963836 15 6 0 2.446344 0.460181 -1.166430 16 1 0 2.818818 1.473606 -1.123726 17 1 0 2.922446 -0.133091 -1.933941 18 1 0 1.896827 2.626922 0.403170 19 1 0 0.696712 2.655900 1.746499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359824 0.000000 3 C 2.421961 2.802079 0.000000 4 C 1.444215 2.434025 1.359307 0.000000 5 H 1.090067 2.141272 3.387161 2.177951 0.000000 6 H 2.181096 3.395854 2.140685 1.086630 2.469131 7 C 2.472337 1.477946 2.524409 2.883108 3.466895 8 C 2.869491 2.518202 1.480483 2.477197 3.957936 9 H 3.420831 3.877939 1.090486 2.143369 4.296200 10 H 2.142576 1.090819 3.888710 3.435208 2.499434 11 O 2.994912 3.036144 2.204068 2.600555 3.773294 12 O 3.951027 3.117204 4.177927 4.433577 4.599935 13 S 2.889129 2.494960 3.115984 3.191658 3.536545 14 C 3.658506 2.447713 3.782673 4.209838 4.540901 15 C 4.196653 3.778048 2.443961 3.658558 5.280605 16 H 4.899462 4.230234 3.455317 4.582100 5.975665 17 H 4.846771 4.652677 2.700178 4.017846 5.904197 18 H 4.578514 3.457088 4.230739 4.908022 5.521618 19 H 4.025447 2.709677 4.659790 4.864404 4.725187 6 7 8 9 10 6 H 0.000000 7 C 3.968546 0.000000 8 C 3.471051 1.487796 0.000000 9 H 2.505118 3.492613 2.198138 0.000000 10 H 4.306782 2.192462 3.491671 4.958237 0.000000 11 O 3.218269 3.040649 2.627928 2.548879 3.829159 12 O 5.284105 3.088362 3.690311 4.834772 3.207555 13 S 3.941060 2.786789 3.096855 3.773056 2.927898 14 C 5.291496 1.342482 2.491974 4.666478 2.654156 15 C 4.541071 2.493281 1.341838 2.662161 4.664575 16 H 5.524612 2.783286 2.139478 3.741328 4.949023 17 H 4.718069 3.491471 2.135212 2.468786 5.610555 18 H 5.982488 2.139352 2.779891 4.950625 3.734019 19 H 5.919674 2.136485 3.490954 5.612461 2.460666 11 12 13 14 15 11 O 0.000000 12 O 2.600228 0.000000 13 S 1.430195 1.418618 0.000000 14 C 4.144243 3.444851 3.661624 0.000000 15 C 3.531289 4.466129 4.122781 2.965340 0.000000 16 H 4.316766 4.702708 4.666752 2.733377 1.080551 17 H 3.893597 5.227337 4.766278 4.045896 1.080610 18 H 4.690162 4.040529 4.381919 1.080298 2.731369 19 H 4.826868 3.654219 4.063892 1.080376 4.045682 16 17 18 19 16 H 0.000000 17 H 1.802405 0.000000 18 H 2.124056 3.759209 0.000000 19 H 3.760231 5.126207 1.801568 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2756689 1.0611201 0.9124382 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0248046228 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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_exo_ircPM6.chk" B after Tr= 0.000179 -0.000020 0.000078 Rot= 1.000000 0.000046 -0.000006 -0.000055 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.300261793785E-02 A.U. after 14 cycles NFock= 13 Conv=0.95D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.71D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.21D-06 Max=7.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.09D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=9.50D-08 Max=8.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.98D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.21D-09 Max=3.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098961 -0.000266517 0.000647592 2 6 0.004396562 -0.000736660 0.004253382 3 6 0.006438298 -0.002052182 0.003855345 4 6 0.000561645 -0.000579477 0.000379852 5 1 -0.000175447 -0.000036354 -0.000119894 6 1 -0.000171898 0.000003091 -0.000045300 7 6 0.001586189 -0.000791259 0.001259297 8 6 0.001995173 -0.000939449 0.001484601 9 1 0.000868764 -0.000234383 0.000503782 10 1 0.000482035 -0.000046288 0.000426426 11 8 -0.007425032 0.000874793 -0.005143294 12 8 -0.001790666 0.001278967 0.000566500 13 16 -0.005365226 0.002308764 -0.006241963 14 6 -0.000254554 0.000095906 -0.000857304 15 6 -0.000557701 0.000818709 -0.000446512 16 1 -0.000336357 0.000141979 -0.000239984 17 1 0.000040069 0.000084765 0.000008151 18 1 -0.000195980 0.000055348 -0.000224045 19 1 0.000003087 0.000020250 -0.000066633 ------------------------------------------------------------------- Cartesian Forces: Max 0.007425032 RMS 0.002200544 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 = 0.000000935 at pt 45 Maximum DWI gradient std dev = 0.005975010 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 1.83029 # 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 -0.173811 -1.272864 1.619129 2 6 0 -0.128420 0.083503 1.573098 3 6 0 1.105952 -1.444205 -0.432751 4 6 0 0.461644 -2.064208 0.588173 5 1 0 -0.760856 -1.798554 2.372191 6 1 0 0.308776 -3.140196 0.599187 7 6 0 0.843914 0.790470 0.714109 8 6 0 1.494788 -0.018838 -0.351296 9 1 0 1.427147 -1.988456 -1.321494 10 1 0 -0.684920 0.697935 2.282128 11 8 0 -0.873019 -0.785576 -1.270420 12 8 0 -1.859834 1.526826 -0.609528 13 16 0 -1.609022 0.138465 -0.469186 14 6 0 1.158037 2.072272 0.961129 15 6 0 2.444644 0.462742 -1.167969 16 1 0 2.806936 1.480069 -1.132577 17 1 0 2.923604 -0.129902 -1.934163 18 1 0 1.889988 2.629332 0.394473 19 1 0 0.696534 2.656911 1.743740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357907 0.000000 3 C 2.424327 2.807311 0.000000 4 C 1.446686 2.435347 1.357138 0.000000 5 H 1.089988 2.140249 3.387954 2.178944 0.000000 6 H 2.181765 3.395861 2.139338 1.086848 2.467318 7 C 2.472281 1.477531 2.525415 2.882911 3.468078 8 C 2.870432 2.519637 1.479696 2.476596 3.958876 9 H 3.423800 3.884773 1.090523 2.141206 4.297293 10 H 2.141227 1.090845 3.894426 3.437082 2.499268 11 O 3.012613 3.065178 2.247622 2.621181 3.782502 12 O 3.955737 3.137647 4.201686 4.440639 4.599625 13 S 2.900473 2.523119 3.142810 3.202723 3.541872 14 C 3.660153 2.446361 3.783018 4.211238 4.544947 15 C 4.199590 3.778615 2.443172 3.660847 5.284073 16 H 4.902589 4.229349 3.454632 4.585115 5.980126 17 H 4.850385 4.654168 2.699165 4.020568 5.907989 18 H 4.581069 3.456064 4.229979 4.909889 5.526710 19 H 4.026930 2.707785 4.660889 4.866156 4.729705 6 7 8 9 10 6 H 0.000000 7 C 3.968590 0.000000 8 C 3.471731 1.487852 0.000000 9 H 2.503252 3.493747 2.196646 0.000000 10 H 4.307084 2.191935 3.492823 4.966248 0.000000 11 O 3.230526 3.061067 2.653146 2.596207 3.854450 12 O 5.286299 3.099111 3.702600 4.865013 3.229420 13 S 3.945755 2.800392 3.110029 3.803754 2.955791 14 C 5.293587 1.342650 2.491706 4.666080 2.651477 15 C 4.545980 2.492381 1.342051 2.658429 4.663975 16 H 5.530520 2.781951 2.139826 3.737669 4.946211 17 H 4.724093 3.490780 2.135257 2.463528 5.611049 18 H 5.985782 2.139592 2.779417 4.948003 3.731446 19 H 5.921723 2.136695 3.490847 5.613278 2.456800 11 12 13 14 15 11 O 0.000000 12 O 2.599575 0.000000 13 S 1.427420 1.417797 0.000000 14 C 4.155995 3.445580 3.666338 0.000000 15 C 3.546221 4.469079 4.126217 2.962938 0.000000 16 H 4.323681 4.696223 4.662690 2.730051 1.080491 17 H 3.909579 5.232656 4.771046 4.043453 1.080594 18 H 4.697624 4.035431 4.381028 1.080355 2.728183 19 H 4.837290 3.653762 4.068809 1.080402 4.043305 16 17 18 19 16 H 0.000000 17 H 1.802265 0.000000 18 H 2.119783 3.755567 0.000000 19 H 3.756588 5.123782 1.801559 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2718283 1.0537266 0.9076912 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.5474528007 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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_exo_ircPM6.chk" B after Tr= 0.000196 -0.000016 0.000084 Rot= 1.000000 0.000052 -0.000013 -0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.170274154488E-02 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.49D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=7.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.92D-07 Max=3.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=9.16D-08 Max=8.05D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.89D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.01D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053400 -0.000316666 0.000603897 2 6 0.004143925 -0.000772786 0.003895890 3 6 0.005863865 -0.001839581 0.003665717 4 6 0.000536066 -0.000551469 0.000443910 5 1 -0.000153088 -0.000031420 -0.000099173 6 1 -0.000135592 -0.000003080 -0.000034374 7 6 0.001717853 -0.000794033 0.001361913 8 6 0.002094121 -0.000904533 0.001555073 9 1 0.000824895 -0.000214822 0.000509933 10 1 0.000479153 -0.000056482 0.000412419 11 8 -0.006975964 0.000706076 -0.004931841 12 8 -0.001794382 0.001284613 0.000605053 13 16 -0.005201650 0.002284867 -0.006100658 14 6 -0.000255191 0.000106788 -0.000879121 15 6 -0.000578463 0.000801500 -0.000465288 16 1 -0.000329920 0.000131143 -0.000229410 17 1 0.000021574 0.000091095 -0.000010325 18 1 -0.000195065 0.000050756 -0.000222950 19 1 -0.000008737 0.000028034 -0.000080663 ------------------------------------------------------------------- Cartesian Forces: Max 0.006975964 RMS 0.002096184 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000516 at pt 34 Maximum DWI gradient std dev = 0.005109229 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 2.13540 # 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 -0.174015 -1.273755 1.621234 2 6 0 -0.114968 0.080821 1.585585 3 6 0 1.124695 -1.450046 -0.420694 4 6 0 0.463535 -2.066052 0.589512 5 1 0 -0.766980 -1.800203 2.369002 6 1 0 0.303727 -3.141245 0.598130 7 6 0 0.849752 0.787728 0.718686 8 6 0 1.501642 -0.021840 -0.345929 9 1 0 1.458831 -1.997133 -1.302964 10 1 0 -0.666670 0.695753 2.297960 11 8 0 -0.890007 -0.783856 -1.282366 12 8 0 -1.864309 1.530043 -0.607987 13 16 0 -1.615367 0.141226 -0.476757 14 6 0 1.157186 2.072727 0.958251 15 6 0 2.442802 0.465339 -1.169643 16 1 0 2.794784 1.486460 -1.141476 17 1 0 2.924103 -0.126368 -1.935065 18 1 0 1.882917 2.631719 0.385432 19 1 0 0.695891 2.658250 1.740347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356331 0.000000 3 C 2.426354 2.811667 0.000000 4 C 1.448673 2.436368 1.355400 0.000000 5 H 1.089914 2.139419 3.388723 2.179777 0.000000 6 H 2.182315 3.395892 2.138257 1.087039 2.465926 7 C 2.472327 1.477131 2.526146 2.882691 3.469114 8 C 2.871385 2.520856 1.479004 2.476190 3.959807 9 H 3.426426 3.890816 1.090574 2.139352 4.298413 10 H 2.140006 1.090869 3.899297 3.438564 2.498980 11 O 3.030435 3.094106 2.290265 2.641975 3.792175 12 O 3.960783 3.157878 4.224944 4.448006 4.599689 13 S 2.912255 2.551098 3.169105 3.214162 3.547852 14 C 3.662047 2.445325 3.783184 4.212673 4.548870 15 C 4.202520 3.779064 2.442752 3.663341 5.287475 16 H 4.905621 4.228396 3.454243 4.588178 5.984293 17 H 4.854080 4.655518 2.698761 4.023711 5.911920 18 H 4.583765 3.455285 4.229131 4.911755 5.531585 19 H 4.028844 2.706397 4.661767 4.868001 4.734237 6 7 8 9 10 6 H 0.000000 7 C 3.968565 0.000000 8 C 3.472310 1.487874 0.000000 9 H 2.501483 3.494782 2.195343 0.000000 10 H 4.307394 2.191370 3.493804 4.973534 0.000000 11 O 3.243231 3.082345 2.679099 2.643767 3.880446 12 O 5.289237 3.110823 3.715729 4.895633 3.251908 13 S 3.951319 2.814935 3.124012 3.834826 2.984389 14 C 5.295619 1.342807 2.491335 4.665602 2.649025 15 C 4.550617 2.491492 1.342248 2.655135 4.663280 16 H 5.535995 2.780572 2.140112 3.734470 4.943339 17 H 4.730003 3.490114 2.135338 2.458929 5.611420 18 H 5.988839 2.139811 2.778783 4.945382 3.729092 19 H 5.923900 2.136894 3.490655 5.613948 2.453345 11 12 13 14 15 11 O 0.000000 12 O 2.599650 0.000000 13 S 1.425107 1.417041 0.000000 14 C 4.167905 3.446308 3.671102 0.000000 15 C 3.561013 4.472165 4.129634 2.960479 0.000000 16 H 4.330343 4.689739 4.658426 2.726589 1.080450 17 H 3.925014 5.237720 4.775463 4.040951 1.080573 18 H 4.704977 4.030170 4.379944 1.080407 2.724872 19 H 4.847676 3.652690 4.073435 1.080419 4.040867 16 17 18 19 16 H 0.000000 17 H 1.802143 0.000000 18 H 2.115317 3.751775 0.000000 19 H 3.752779 5.121297 1.801536 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2680219 1.0462777 0.9028378 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0679286041 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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_exo_ircPM6.chk" B after Tr= 0.000203 -0.000014 0.000085 Rot= 1.000000 0.000057 -0.000019 -0.000068 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.476829804427E-03 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.56D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.72D-06 Max=6.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.88D-08 Max=7.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.82D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.82D-09 Max=2.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001221 -0.000338230 0.000558527 2 6 0.003844813 -0.000781397 0.003526092 3 6 0.005299955 -0.001638433 0.003439682 4 6 0.000531084 -0.000516039 0.000484469 5 1 -0.000132057 -0.000026485 -0.000082849 6 1 -0.000104389 -0.000006860 -0.000025039 7 6 0.001782392 -0.000769324 0.001411450 8 6 0.002123583 -0.000853149 0.001572716 9 1 0.000764186 -0.000192010 0.000500444 10 1 0.000461291 -0.000063481 0.000387626 11 8 -0.006495443 0.000581806 -0.004654769 12 8 -0.001758903 0.001247802 0.000623001 13 16 -0.004957260 0.002216802 -0.005867901 14 6 -0.000252456 0.000105857 -0.000865016 15 6 -0.000586168 0.000747894 -0.000464597 16 1 -0.000314685 0.000116208 -0.000213627 17 1 0.000003250 0.000091753 -0.000025878 18 1 -0.000188077 0.000044197 -0.000213944 19 1 -0.000019894 0.000033089 -0.000090387 ------------------------------------------------------------------- Cartesian Forces: Max 0.006495443 RMS 0.001972380 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 = 0.000000257 at pt 34 Maximum DWI gradient std dev = 0.004735024 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 2.44052 # 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 -0.174020 -1.274830 1.623301 2 6 0 -0.101661 0.078015 1.597637 3 6 0 1.142823 -1.455563 -0.408656 4 6 0 0.465528 -2.067906 0.591149 5 1 0 -0.772621 -1.801721 2.366148 6 1 0 0.299581 -3.142355 0.597365 7 6 0 0.856125 0.784886 0.723693 8 6 0 1.508991 -0.024872 -0.340174 9 1 0 1.490297 -2.005649 -1.283954 10 1 0 -0.648083 0.693251 2.313839 11 8 0 -0.906904 -0.782325 -1.294412 12 8 0 -1.868971 1.533358 -0.606311 13 16 0 -1.621819 0.144088 -0.484503 14 6 0 1.156295 2.073212 0.955275 15 6 0 2.440836 0.467887 -1.171418 16 1 0 2.782528 1.492637 -1.150326 17 1 0 2.923917 -0.122644 -1.936591 18 1 0 1.875734 2.634020 0.376240 19 1 0 0.694769 2.659851 1.736414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355022 0.000000 3 C 2.428083 2.815282 0.000000 4 C 1.450286 2.437149 1.353994 0.000000 5 H 1.089843 2.138739 3.389437 2.180479 0.000000 6 H 2.182772 3.395927 2.137382 1.087207 2.464855 7 C 2.472433 1.476753 2.526662 2.882456 3.470015 8 C 2.872308 2.521884 1.478393 2.475916 3.960697 9 H 3.428728 3.896094 1.090632 2.137764 4.299491 10 H 2.138907 1.090889 3.903425 3.439735 2.498626 11 O 3.048398 3.122907 2.332208 2.663011 3.802223 12 O 3.966100 3.177860 4.247778 4.455659 4.600027 13 S 2.924429 2.578866 3.194977 3.225982 3.554366 14 C 3.664066 2.444564 3.783218 4.214095 4.552623 15 C 4.205352 3.779412 2.442602 3.665887 5.290727 16 H 4.908467 4.227411 3.454069 4.591153 5.988110 17 H 4.857734 4.656732 2.698807 4.027057 5.915848 18 H 4.586476 3.454716 4.228228 4.913549 5.536182 19 H 4.031042 2.705446 4.662479 4.869894 4.738715 6 7 8 9 10 6 H 0.000000 7 C 3.968491 0.000000 8 C 3.472802 1.487870 0.000000 9 H 2.499853 3.495698 2.194207 0.000000 10 H 4.307694 2.190800 3.494633 4.980045 0.000000 11 O 3.256404 3.104379 2.705708 2.691319 3.906891 12 O 5.292802 3.123343 3.729550 4.926302 3.274695 13 S 3.957641 2.830294 3.138686 3.865974 3.013380 14 C 5.297565 1.342950 2.490891 4.665062 2.646841 15 C 4.554933 2.490631 1.342428 2.652276 4.662535 16 H 5.540993 2.779188 2.140345 3.731719 4.940501 17 H 4.735687 3.489482 2.135444 2.454977 5.611687 18 H 5.991632 2.140005 2.778031 4.942806 3.727000 19 H 5.926146 2.137085 3.490403 5.614479 2.450344 11 12 13 14 15 11 O 0.000000 12 O 2.600278 0.000000 13 S 1.423130 1.416331 0.000000 14 C 4.179949 3.447061 3.675921 0.000000 15 C 3.575685 4.475378 4.133021 2.958029 0.000000 16 H 4.336833 4.683380 4.654050 2.723097 1.080422 17 H 3.939893 5.242495 4.779479 4.038460 1.080548 18 H 4.712278 4.024882 4.378757 1.080454 2.721529 19 H 4.857966 3.651042 4.077758 1.080430 4.038433 16 17 18 19 16 H 0.000000 17 H 1.802037 0.000000 18 H 2.110790 3.747942 0.000000 19 H 3.748919 5.118822 1.801504 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2642874 1.0387798 0.8978971 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5880882906 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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_exo_ircPM6.chk" B after Tr= 0.000204 -0.000014 0.000085 Rot= 1.000000 0.000061 -0.000024 -0.000072 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.667248728291E-03 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=1.59D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.50D-06 Max=6.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.66D-07 Max=3.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.63D-08 Max=7.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.75D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.64D-09 Max=2.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056302 -0.000338217 0.000515193 2 6 0.003527279 -0.000767364 0.003166440 3 6 0.004775057 -0.001455864 0.003198273 4 6 0.000544813 -0.000476408 0.000509163 5 1 -0.000112445 -0.000021822 -0.000069989 6 1 -0.000077556 -0.000008911 -0.000016791 7 6 0.001789981 -0.000725258 0.001415444 8 6 0.002098201 -0.000792340 0.001548431 9 1 0.000696455 -0.000168886 0.000480236 10 1 0.000433787 -0.000067464 0.000356972 11 8 -0.006021815 0.000494928 -0.004355915 12 8 -0.001696122 0.001185321 0.000622294 13 16 -0.004675985 0.002120331 -0.005573876 14 6 -0.000245337 0.000094874 -0.000821022 15 6 -0.000579719 0.000668382 -0.000447611 16 1 -0.000294078 0.000099255 -0.000195530 17 1 -0.000012611 0.000087490 -0.000037063 18 1 -0.000177047 0.000036869 -0.000199347 19 1 -0.000029159 0.000035085 -0.000095302 ------------------------------------------------------------------- Cartesian Forces: Max 0.006021815 RMS 0.001840840 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 = 0.000000100 at pt 33 Maximum DWI gradient std dev = 0.004684756 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 = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 2.74565 # 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 -0.173779 -1.276026 1.625348 2 6 0 -0.088535 0.075117 1.609275 3 6 0 1.160446 -1.460810 -0.396640 4 6 0 0.467723 -2.069759 0.593061 5 1 0 -0.777791 -1.803120 2.363560 6 1 0 0.296294 -3.143508 0.596900 7 6 0 0.862934 0.781989 0.729046 8 6 0 1.516741 -0.027914 -0.334101 9 1 0 1.521326 -2.013943 -1.264636 10 1 0 -0.629410 0.690483 2.329589 11 8 0 -0.923785 -0.780907 -1.306568 12 8 0 -1.873794 1.536736 -0.604527 13 16 0 -1.628375 0.147033 -0.492396 14 6 0 1.155375 2.073694 0.952282 15 6 0 2.438778 0.470303 -1.173253 16 1 0 2.770302 1.498488 -1.159069 17 1 0 2.923087 -0.118894 -1.938640 18 1 0 1.868540 2.636194 0.367078 19 1 0 0.693193 2.661626 1.732068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353924 0.000000 3 C 2.429555 2.818283 0.000000 4 C 1.451604 2.437746 1.352845 0.000000 5 H 1.089778 2.138174 3.390080 2.181071 0.000000 6 H 2.183155 3.395960 2.136669 1.087355 2.464019 7 C 2.472560 1.476402 2.527020 2.882212 3.470792 8 C 2.873166 2.522744 1.477853 2.475722 3.961516 9 H 3.430730 3.900664 1.090691 2.136406 4.300487 10 H 2.137923 1.090905 3.906913 3.440663 2.498244 11 O 3.066559 3.151597 2.373659 2.684404 3.812621 12 O 3.971652 3.197562 4.270259 4.463599 4.600587 13 S 2.936969 2.606396 3.220535 3.238210 3.561330 14 C 3.666100 2.444026 3.783165 4.215460 4.556151 15 C 4.208002 3.779675 2.442634 3.668356 5.293752 16 H 4.911061 4.226425 3.454038 4.593932 5.991535 17 H 4.861228 4.657812 2.699149 4.030409 5.919631 18 H 4.589093 3.454317 4.227305 4.915215 5.540443 19 H 4.033377 2.704849 4.663068 4.871773 4.743051 6 7 8 9 10 6 H 0.000000 7 C 3.968384 0.000000 8 C 3.473209 1.487847 0.000000 9 H 2.498386 3.496495 2.193223 0.000000 10 H 4.307973 2.190251 3.495326 4.985783 0.000000 11 O 3.270118 3.127096 2.732921 2.738741 3.933609 12 O 5.296923 3.136517 3.743927 4.956803 3.297525 13 S 3.964666 2.846350 3.153953 3.897022 3.042510 14 C 5.299388 1.343078 2.490406 4.664485 2.644939 15 C 4.558872 2.489814 1.342590 2.649820 4.661776 16 H 5.545473 2.777842 2.140535 3.729377 4.937778 17 H 4.741022 3.488892 2.135563 2.451617 5.611872 18 H 5.994141 2.140173 2.777208 4.940326 3.725183 19 H 5.928383 2.137265 3.490116 5.614889 2.447798 11 12 13 14 15 11 O 0.000000 12 O 2.601316 0.000000 13 S 1.421406 1.415655 0.000000 14 C 4.192142 3.447874 3.680812 0.000000 15 C 3.590282 4.478728 4.136399 2.955653 0.000000 16 H 4.343233 4.677244 4.649650 2.719680 1.080404 17 H 3.954264 5.247003 4.783110 4.036047 1.080521 18 H 4.719613 4.019687 4.377560 1.080497 2.718249 19 H 4.868157 3.648900 4.081800 1.080436 4.036069 16 17 18 19 16 H 0.000000 17 H 1.801943 0.000000 18 H 2.106342 3.744185 0.000000 19 H 3.745123 5.116426 1.801467 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2606532 1.0312281 0.8928801 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1088300746 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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_exo_ircPM6.chk" B after Tr= 0.000203 -0.000017 0.000085 Rot= 1.000000 0.000063 -0.000028 -0.000074 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.172729836646E-02 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.04D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.29D-06 Max=6.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.45D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=8.42D-08 Max=7.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.69D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.46D-09 Max=2.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000117549 -0.000323919 0.000476520 2 6 0.003208043 -0.000736110 0.002826712 3 6 0.004297693 -0.001292679 0.002953836 4 6 0.000573433 -0.000435372 0.000524699 5 1 -0.000094015 -0.000017634 -0.000059426 6 1 -0.000054018 -0.000009911 -0.000009049 7 6 0.001752312 -0.000669060 0.001382621 8 6 0.002031620 -0.000726894 0.001492303 9 1 0.000627830 -0.000147004 0.000453351 10 1 0.000400648 -0.000068836 0.000323730 11 8 -0.005574607 0.000437653 -0.004060402 12 8 -0.001615067 0.001109005 0.000605747 13 16 -0.004385408 0.002006055 -0.005241736 14 6 -0.000232618 0.000076320 -0.000754021 15 6 -0.000558778 0.000573252 -0.000417705 16 1 -0.000270578 0.000081759 -0.000176922 17 1 -0.000024707 0.000079492 -0.000043511 18 1 -0.000163490 0.000029622 -0.000181151 19 1 -0.000035842 0.000034262 -0.000095596 ------------------------------------------------------------------- Cartesian Forces: Max 0.005574607 RMS 0.001708477 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 = 0.000000008 at pt 19 Maximum DWI gradient std dev = 0.004815578 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 = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 3.05078 # 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 -0.173242 -1.277294 1.627397 2 6 0 -0.075622 0.072159 1.620510 3 6 0 1.177655 -1.465829 -0.384654 4 6 0 0.470215 -2.071602 0.595243 5 1 0 -0.782464 -1.804408 2.361210 6 1 0 0.293872 -3.144695 0.596772 7 6 0 0.870082 0.779074 0.734660 8 6 0 1.524804 -0.030947 -0.327785 9 1 0 1.551785 -2.021982 -1.245146 10 1 0 -0.610858 0.687501 2.345064 11 8 0 -0.940730 -0.779533 -1.318867 12 8 0 -1.878752 1.540153 -0.602663 13 16 0 -1.635040 0.150048 -0.500410 14 6 0 1.154448 2.074143 0.949351 15 6 0 2.436671 0.472517 -1.175108 16 1 0 2.758220 1.503925 -1.167671 17 1 0 2.921709 -0.115278 -1.941074 18 1 0 1.861427 2.638215 0.358113 19 1 0 0.691221 2.663477 1.727461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352998 0.000000 3 C 2.430806 2.820779 0.000000 4 C 1.452689 2.438201 1.351899 0.000000 5 H 1.089716 2.137701 3.390644 2.181567 0.000000 6 H 2.183477 3.395985 2.136085 1.087487 2.463354 7 C 2.472682 1.476081 2.527263 2.881959 3.471448 8 C 2.873931 2.523460 1.477374 2.475563 3.962240 9 H 3.432460 3.904595 1.090745 2.135249 4.301378 10 H 2.137047 1.090917 3.909855 3.441400 2.497863 11 O 3.085009 3.180209 2.414811 2.706294 3.823399 12 O 3.977429 3.216952 4.292445 4.471845 4.601356 13 S 2.949868 2.633658 3.245876 3.250889 3.568704 14 C 3.668057 2.443658 3.783056 4.216725 4.559400 15 C 4.210407 3.779866 2.442770 3.670645 5.296486 16 H 4.913355 4.225466 3.454091 4.596436 5.994540 17 H 4.864462 4.658756 2.699658 4.033600 5.923149 18 H 4.591532 3.454048 4.226396 4.916713 5.544317 19 H 4.035714 2.704517 4.663562 4.873575 4.747144 6 7 8 9 10 6 H 0.000000 7 C 3.968248 0.000000 8 C 3.473532 1.487812 0.000000 9 H 2.497096 3.497180 2.192373 0.000000 10 H 4.308223 2.189741 3.495903 4.990784 0.000000 11 O 3.284495 3.150440 2.760704 2.785991 3.960479 12 O 5.301579 3.150201 3.758738 4.987001 3.320191 13 S 3.972385 2.862990 3.169728 3.927874 3.071568 14 C 5.301054 1.343190 2.489908 4.663897 2.643311 15 C 4.562386 2.489055 1.342734 2.647726 4.661036 16 H 5.549408 2.776569 2.140690 3.727400 4.935234 17 H 4.745898 3.488351 2.135686 2.448781 5.611992 18 H 5.996351 2.140317 2.776363 4.937990 3.723634 19 H 5.930531 2.137433 3.489816 5.615201 2.445674 11 12 13 14 15 11 O 0.000000 12 O 2.602648 0.000000 13 S 1.419879 1.415007 0.000000 14 C 4.204527 3.448796 3.685810 0.000000 15 C 3.604876 4.482233 4.139811 2.953410 0.000000 16 H 4.349629 4.671409 4.645315 2.716434 1.080394 17 H 3.968225 5.251307 4.786426 4.033774 1.080494 18 H 4.727086 4.014694 4.376450 1.080536 2.715127 19 H 4.878288 3.646381 4.085612 1.080439 4.033833 16 17 18 19 16 H 0.000000 17 H 1.801860 0.000000 18 H 2.102110 3.740612 0.000000 19 H 3.741502 5.114167 1.801426 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2571399 1.0236104 0.8877910 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6303689666 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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_exo_ircPM6.chk" B after Tr= 0.000202 -0.000023 0.000087 Rot= 1.000000 0.000065 -0.000030 -0.000075 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.270446146328E-02 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.90D-05 Max=7.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.41D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.22D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.63D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.30D-09 Max=2.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000180720 -0.000301776 0.000444311 2 6 0.002896860 -0.000692714 0.002510357 3 6 0.003867180 -0.001147166 0.002713528 4 6 0.000612582 -0.000395370 0.000536210 5 1 -0.000076555 -0.000014066 -0.000050224 6 1 -0.000032897 -0.000010420 -0.000001390 7 6 0.001680749 -0.000606675 0.001321702 8 6 0.001935572 -0.000660122 0.001413204 9 1 0.000561723 -0.000127029 0.000422737 10 1 0.000364645 -0.000068045 0.000289926 11 8 -0.005162297 0.000402968 -0.003780873 12 8 -0.001522611 0.001026686 0.000576563 13 16 -0.004101732 0.001881245 -0.004889657 14 6 -0.000213341 0.000052927 -0.000671009 15 6 -0.000524028 0.000471598 -0.000378131 16 1 -0.000245834 0.000064736 -0.000158754 17 1 -0.000032575 0.000069084 -0.000045628 18 1 -0.000148436 0.000022927 -0.000160953 19 1 -0.000039723 0.000031212 -0.000091920 ------------------------------------------------------------------- Cartesian Forces: Max 0.005162297 RMS 0.001579410 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 = 0.000000048 at pt 70 Maximum DWI gradient std dev = 0.005028548 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 = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 3.35592 # 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 -0.172357 -1.278601 1.629479 2 6 0 -0.062960 0.069175 1.631341 3 6 0 1.194520 -1.470650 -0.372707 4 6 0 0.473099 -2.073432 0.597710 5 1 0 -0.786589 -1.805598 2.359100 6 1 0 0.292366 -3.145914 0.597044 7 6 0 0.877477 0.776177 0.740454 8 6 0 1.533101 -0.033953 -0.321293 9 1 0 1.581590 -2.029748 -1.225594 10 1 0 -0.592606 0.684356 2.360137 11 8 0 -0.957819 -0.778146 -1.331353 12 8 0 -1.883824 1.543594 -0.600749 13 16 0 -1.641831 0.153118 -0.508518 14 6 0 1.153547 2.074531 0.946561 15 6 0 2.434570 0.474472 -1.176938 16 1 0 2.746381 1.508886 -1.176102 17 1 0 2.919911 -0.111931 -1.943742 18 1 0 1.854485 2.640065 0.349492 19 1 0 0.688937 2.665306 1.722752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352210 0.000000 3 C 2.431868 2.822857 0.000000 4 C 1.453587 2.438548 1.351112 0.000000 5 H 1.089658 2.137299 3.391128 2.181981 0.000000 6 H 2.183746 3.396001 2.135605 1.087604 2.462810 7 C 2.472777 1.475789 2.527424 2.881695 3.471987 8 C 2.874587 2.524050 1.476949 2.475409 3.962852 9 H 3.433947 3.907954 1.090794 2.134268 4.302156 10 H 2.136275 1.090924 3.912327 3.441986 2.497499 11 O 3.103857 3.208782 2.455835 2.728842 3.834634 12 O 3.983443 3.235998 4.314379 4.480432 4.602360 13 S 2.963141 2.660616 3.271078 3.264076 3.576484 14 C 3.669863 2.443413 3.782916 4.217856 4.562324 15 C 4.212519 3.779994 2.442952 3.672679 5.298883 16 H 4.915323 4.224559 3.454179 4.598611 5.997111 17 H 4.867356 4.659564 2.700231 4.036504 5.926306 18 H 4.593735 3.453869 4.225530 4.918018 5.547767 19 H 4.037936 2.704367 4.663978 4.875238 4.750905 6 7 8 9 10 6 H 0.000000 7 C 3.968087 0.000000 8 C 3.473769 1.487770 0.000000 9 H 2.495984 3.497761 2.191646 0.000000 10 H 4.308438 2.189280 3.496379 4.995093 0.000000 11 O 3.299697 3.174368 2.789037 2.833071 3.987404 12 O 5.306787 3.164260 3.773874 5.016801 3.342511 13 S 3.980829 2.880112 3.185944 3.958478 3.100366 14 C 5.302532 1.343287 2.489421 4.663324 2.641937 15 C 4.565441 2.488365 1.342859 2.645952 4.660338 16 H 5.552783 2.775401 2.140817 3.725737 4.932916 17 H 4.750226 3.487862 2.135805 2.446398 5.612060 18 H 5.998254 2.140438 2.775538 4.935841 3.722330 19 H 5.932518 2.137584 3.489517 5.615435 2.443926 11 12 13 14 15 11 O 0.000000 12 O 2.604178 0.000000 13 S 1.418514 1.414386 0.000000 14 C 4.217170 3.449882 3.690964 0.000000 15 C 3.619558 4.485927 4.143320 2.951349 0.000000 16 H 4.356112 4.665944 4.641139 2.713442 1.080388 17 H 3.981916 5.255498 4.789531 4.031688 1.080468 18 H 4.734813 4.010007 4.375535 1.080571 2.712247 19 H 4.888428 3.643624 4.089270 1.080440 4.031773 16 17 18 19 16 H 0.000000 17 H 1.801786 0.000000 18 H 2.098209 3.737317 0.000000 19 H 3.738146 5.112090 1.801383 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2537616 1.0159105 0.8826286 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1524685963 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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_exo_ircPM6.chk" B after Tr= 0.000204 -0.000031 0.000092 Rot= 1.000000 0.000067 -0.000031 -0.000075 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.360184919140E-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=1.71D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.80D-05 Max=7.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.91D-06 Max=6.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.37D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.05D-08 Max=7.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.58D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.15D-09 Max=2.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000243961 -0.000276842 0.000419536 2 6 0.002599272 -0.000641490 0.002217993 3 6 0.003479234 -0.001016975 0.002481345 4 6 0.000658022 -0.000358363 0.000547085 5 1 -0.000059990 -0.000011221 -0.000041723 6 1 -0.000013645 -0.000010850 0.000006394 7 6 0.001585428 -0.000542705 0.001240783 8 6 0.001819732 -0.000594371 0.001318747 9 1 0.000499798 -0.000109146 0.000390357 10 1 0.000327618 -0.000065505 0.000256783 11 8 -0.004786879 0.000384899 -0.003522217 12 8 -0.001424034 0.000943355 0.000537998 13 16 -0.003833591 0.001751084 -0.004531845 14 6 -0.000187084 0.000027276 -0.000578536 15 6 -0.000477138 0.000370785 -0.000331860 16 1 -0.000220876 0.000048874 -0.000141423 17 1 -0.000036374 0.000057514 -0.000044240 18 1 -0.000132546 0.000017004 -0.000140007 19 1 -0.000040910 0.000026677 -0.000085170 ------------------------------------------------------------------- Cartesian Forces: Max 0.004786879 RMS 0.001456094 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 = 0.000000077 at pt 69 Maximum DWI gradient std dev = 0.005260135 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 = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 3.66105 # 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 -0.171067 -1.279927 1.631630 2 6 0 -0.050586 0.066191 1.641758 3 6 0 1.211086 -1.475293 -0.360816 4 6 0 0.476463 -2.075253 0.600490 5 1 0 -0.790098 -1.806709 2.357259 6 1 0 0.291853 -3.147177 0.597797 7 6 0 0.885034 0.773323 0.746349 8 6 0 1.541557 -0.036916 -0.314695 9 1 0 1.610677 -2.037231 -1.206079 10 1 0 -0.574819 0.681100 2.374689 11 8 0 -0.975127 -0.776695 -1.344073 12 8 0 -1.888988 1.547045 -0.598816 13 16 0 -1.648766 0.156232 -0.516696 14 6 0 1.152715 2.074831 0.943983 15 6 0 2.432539 0.476125 -1.178699 16 1 0 2.734880 1.513327 -1.184330 17 1 0 2.917846 -0.108961 -1.946495 18 1 0 1.847807 2.641734 0.341350 19 1 0 0.686448 2.667026 1.718095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351537 0.000000 3 C 2.432767 2.824587 0.000000 4 C 1.454335 2.438812 1.350456 0.000000 5 H 1.089604 2.136954 3.391534 2.182323 0.000000 6 H 2.183971 3.396006 2.135211 1.087708 2.462352 7 C 2.472833 1.475526 2.527527 2.881421 3.472414 8 C 2.875124 2.524531 1.476573 2.475238 3.963347 9 H 3.435217 3.910800 1.090834 2.133443 4.302818 10 H 2.135598 1.090926 3.914393 3.442450 2.497167 11 O 3.123230 3.237348 2.496870 2.752216 3.846430 12 O 3.989726 3.254661 4.336085 4.489403 4.603652 13 S 2.976819 2.687231 3.296199 3.277839 3.584699 14 C 3.671465 2.443247 3.782762 4.218827 4.564890 15 C 4.214312 3.780070 2.443136 3.674408 5.300916 16 H 4.916953 4.223719 3.454269 4.600428 5.999247 17 H 4.869859 4.660239 2.700791 4.039033 5.929038 18 H 4.595660 3.453748 4.224732 4.919116 5.550772 19 H 4.039956 2.704328 4.664324 4.876715 4.754263 6 7 8 9 10 6 H 0.000000 7 C 3.967902 0.000000 8 C 3.473921 1.487724 0.000000 9 H 2.495045 3.498249 2.191028 0.000000 10 H 4.308616 2.188873 3.496767 4.998762 0.000000 11 O 3.315914 3.198847 2.817905 2.879996 4.014300 12 O 5.312596 3.178572 3.789234 5.046134 3.364317 13 S 3.990064 2.897625 3.202541 3.988797 3.128730 14 C 5.303800 1.343368 2.488964 4.662784 2.640791 15 C 4.568018 2.487751 1.342968 2.644459 4.659697 16 H 5.555597 2.774358 2.140920 3.724348 4.930855 17 H 4.753948 3.487429 2.135915 2.444408 5.612088 18 H 5.999854 2.140541 2.774770 4.933911 3.721246 19 H 5.934284 2.137718 3.489233 5.615606 2.442501 11 12 13 14 15 11 O 0.000000 12 O 2.605824 0.000000 13 S 1.417285 1.413793 0.000000 14 C 4.230144 3.451195 3.696336 0.000000 15 C 3.634431 4.489847 4.147002 2.949506 0.000000 16 H 4.362783 4.660915 4.637219 2.710766 1.080385 17 H 3.995500 5.259682 4.792557 4.029826 1.080444 18 H 4.742917 4.005733 4.374927 1.080601 2.709671 19 H 4.898665 3.640783 4.092872 1.080439 4.029925 16 17 18 19 16 H 0.000000 17 H 1.801719 0.000000 18 H 2.094731 3.734372 0.000000 19 H 3.735126 5.110231 1.801339 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2505272 1.0081113 0.8773879 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6746346467 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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_exo_ircPM6.chk" B after Tr= 0.000210 -0.000041 0.000101 Rot= 1.000000 0.000068 -0.000031 -0.000074 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.442373023657E-02 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.81D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.73D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.29D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.89D-08 Max=7.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.53D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.00D-09 Max=2.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000305481 -0.000252728 0.000402343 2 6 0.002318384 -0.000585873 0.001949206 3 6 0.003128736 -0.000899863 0.002259353 4 6 0.000705818 -0.000325716 0.000559121 5 1 -0.000044359 -0.000009154 -0.000033542 6 1 0.000003983 -0.000011448 0.000014352 7 6 0.001474925 -0.000480501 0.001147012 8 6 0.001691845 -0.000531346 0.001215358 9 1 0.000442718 -0.000093316 0.000357434 10 1 0.000290788 -0.000061588 0.000225046 11 8 -0.004446587 0.000378442 -0.003284785 12 8 -0.001323399 0.000862063 0.000493116 13 16 -0.003584784 0.001619429 -0.004179183 14 6 -0.000154070 0.000001576 -0.000482353 15 6 -0.000420519 0.000276276 -0.000281550 16 1 -0.000196342 0.000034630 -0.000125034 17 1 -0.000036645 0.000045821 -0.000040316 18 1 -0.000116249 0.000011912 -0.000119264 19 1 -0.000039724 0.000021384 -0.000076316 ------------------------------------------------------------------- Cartesian Forces: Max 0.004446587 RMS 0.001339955 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 = 0.000000090 at pt 69 Maximum DWI gradient std dev = 0.005467562 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 = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 3.96618 # 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 -0.169319 -1.281263 1.633893 2 6 0 -0.038545 0.063234 1.651741 3 6 0 1.227374 -1.479770 -0.349003 4 6 0 0.480391 -2.077072 0.603618 5 1 0 -0.792908 -1.807762 2.355739 6 1 0 0.292429 -3.148503 0.599126 7 6 0 0.892675 0.770534 0.752274 8 6 0 1.550103 -0.039822 -0.308053 9 1 0 1.638985 -2.044418 -1.186700 10 1 0 -0.557656 0.677787 2.388602 11 8 0 -0.992721 -0.775137 -1.357072 12 8 0 -1.894227 1.550500 -0.596892 13 16 0 -1.655870 0.159377 -0.524924 14 6 0 1.152004 2.075021 0.941682 15 6 0 2.430643 0.477448 -1.180342 16 1 0 2.723814 1.517223 -1.192312 17 1 0 2.915673 -0.106444 -1.949191 18 1 0 1.841497 2.643207 0.333803 19 1 0 0.683869 2.668566 1.713630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350960 0.000000 3 C 2.433523 2.826020 0.000000 4 C 1.454958 2.439010 1.349904 0.000000 5 H 1.089553 2.136657 3.391865 2.182601 0.000000 6 H 2.184156 3.395997 2.134887 1.087802 2.461957 7 C 2.472843 1.475291 2.527588 2.881135 3.472736 8 C 2.875542 2.524919 1.476238 2.475038 3.963723 9 H 3.436293 3.913189 1.090865 2.132755 4.303368 10 H 2.135009 1.090924 3.916103 3.442812 2.496873 11 O 3.143251 3.265926 2.538017 2.776581 3.858912 12 O 3.996322 3.272899 4.357566 4.498813 4.605307 13 S 2.990948 2.713458 3.321271 3.292252 3.593404 14 C 3.672831 2.443129 3.782603 4.219624 4.567082 15 C 4.215778 3.780101 2.443293 3.675809 5.302578 16 H 4.918250 4.222955 3.454341 4.601877 6.000960 17 H 4.871947 4.660785 2.701292 4.041139 5.931313 18 H 4.597290 3.453662 4.224016 4.920005 5.553327 19 H 4.041711 2.704342 4.664605 4.877972 4.757172 6 7 8 9 10 6 H 0.000000 7 C 3.967694 0.000000 8 C 3.473991 1.487677 0.000000 9 H 2.494271 3.498650 2.190508 0.000000 10 H 4.308754 2.188523 3.497079 5.001841 0.000000 11 O 3.333345 3.223842 2.847294 2.926769 4.041082 12 O 5.319075 3.193027 3.804729 5.074928 3.385444 13 S 4.000178 2.915446 3.219468 4.018797 3.156495 14 C 5.304848 1.343433 2.488550 4.662289 2.639845 15 C 4.570119 2.487218 1.343059 2.643212 4.659124 16 H 5.557867 2.773451 2.141005 3.723194 4.929062 17 H 4.757042 3.487052 2.136014 2.442758 5.612084 18 H 6.001159 2.140628 2.774083 4.932217 3.720351 19 H 5.935792 2.137833 3.488972 5.615725 2.441347 11 12 13 14 15 11 O 0.000000 12 O 2.607523 0.000000 13 S 1.416175 1.413230 0.000000 14 C 4.243526 3.452805 3.701997 0.000000 15 C 3.649606 4.494036 4.150943 2.947905 0.000000 16 H 4.369747 4.656387 4.633658 2.708442 1.080382 17 H 4.009152 5.263964 4.795644 4.028209 1.080423 18 H 4.751518 4.001979 4.374746 1.080626 2.707442 19 H 4.909098 3.638016 4.096526 1.080439 4.028311 16 17 18 19 16 H 0.000000 17 H 1.801658 0.000000 18 H 2.091734 3.731822 0.000000 19 H 3.732487 5.108609 1.801296 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2474412 1.0001976 0.8720617 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1962820027 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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_exo_ircPM6.chk" B after Tr= 0.000220 -0.000053 0.000114 Rot= 1.000000 0.000068 -0.000030 -0.000073 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517503366024E-02 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=6.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.21D-07 Max=3.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.74D-08 Max=7.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.48D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.87D-09 Max=2.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000363590 -0.000231674 0.000392183 2 6 0.002055981 -0.000528517 0.001703394 3 6 0.002810924 -0.000794077 0.002048548 4 6 0.000752419 -0.000298130 0.000572777 5 1 -0.000029766 -0.000007861 -0.000025510 6 1 0.000020037 -0.000012323 0.000022364 7 6 0.001356223 -0.000422317 0.001046443 8 6 0.001557981 -0.000472252 0.001108288 9 1 0.000390624 -0.000079414 0.000324712 10 1 0.000254993 -0.000056629 0.000195194 11 8 -0.004137627 0.000379481 -0.003066472 12 8 -0.001223823 0.000784575 0.000444637 13 16 -0.003356113 0.001489215 -0.003839761 14 6 -0.000115179 -0.000022437 -0.000387193 15 6 -0.000357039 0.000191710 -0.000229544 16 1 -0.000172633 0.000022281 -0.000109579 17 1 -0.000034123 0.000034783 -0.000034780 18 1 -0.000099868 0.000007632 -0.000099434 19 1 -0.000036600 0.000015953 -0.000066266 ------------------------------------------------------------------- Cartesian Forces: Max 0.004137627 RMS 0.001231740 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 = 0.000000093 at pt 69 Maximum DWI gradient std dev = 0.005619108 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 4.27130 # 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 -0.167060 -1.282611 1.636316 2 6 0 -0.026881 0.060326 1.661267 3 6 0 1.243387 -1.484085 -0.337301 4 6 0 0.484956 -2.078903 0.607137 5 1 0 -0.794938 -1.808785 2.354600 6 1 0 0.294193 -3.149916 0.601128 7 6 0 0.900327 0.767828 0.758164 8 6 0 1.558677 -0.042658 -0.301426 9 1 0 1.666444 -2.051296 -1.167558 10 1 0 -0.541266 0.674468 2.401766 11 8 0 -1.010653 -0.773434 -1.370382 12 8 0 -1.899526 1.553951 -0.595005 13 16 0 -1.663163 0.162539 -0.533186 14 6 0 1.151474 2.075084 0.939711 15 6 0 2.428951 0.478430 -1.181825 16 1 0 2.713278 1.520565 -1.199993 17 1 0 2.913551 -0.104424 -1.951706 18 1 0 1.835663 2.644473 0.326950 19 1 0 0.681327 2.669873 1.709475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350463 0.000000 3 C 2.434156 2.827200 0.000000 4 C 1.455478 2.439153 1.349440 0.000000 5 H 1.089506 2.136398 3.392127 2.182824 0.000000 6 H 2.184307 3.395974 2.134622 1.087886 2.461606 7 C 2.472805 1.475083 2.527616 2.880836 3.472962 8 C 2.875846 2.525226 1.475942 2.474804 3.963985 9 H 3.437197 3.915170 1.090887 2.132186 4.303814 10 H 2.134502 1.090917 3.917502 3.443091 2.496621 11 O 3.164038 3.294520 2.579337 2.802084 3.872206 12 O 4.003287 3.290665 4.378809 4.508716 4.607415 13 S 3.005581 2.739250 3.346308 3.307388 3.602672 14 C 3.673949 2.443034 3.782445 4.220244 4.568902 15 C 4.216925 3.780092 2.443409 3.676880 5.303877 16 H 4.919227 4.222272 3.454380 4.602967 6.002273 17 H 4.873621 4.661208 2.701706 4.042810 5.933128 18 H 4.598622 3.453591 4.223389 4.920690 5.555442 19 H 4.043172 2.704370 4.664822 4.878994 4.759613 6 7 8 9 10 6 H 0.000000 7 C 3.967465 0.000000 8 C 3.473985 1.487630 0.000000 9 H 2.493650 3.498972 2.190075 0.000000 10 H 4.308851 2.188226 3.497324 5.004383 0.000000 11 O 3.352184 3.249314 2.877179 2.973368 4.067658 12 O 5.326302 3.207527 3.820277 5.103113 3.405730 13 S 4.011268 2.933503 3.236676 4.048430 3.183499 14 C 5.305676 1.343485 2.488186 4.661845 2.639071 15 C 4.571762 2.486764 1.343135 2.642184 4.658620 16 H 5.559623 2.772685 2.141074 3.722245 4.927535 17 H 4.759519 3.486730 2.136100 2.441408 5.612053 18 H 6.002187 2.140700 2.773491 4.930765 3.719620 19 H 5.937024 2.137927 3.488738 5.615801 2.440418 11 12 13 14 15 11 O 0.000000 12 O 2.609219 0.000000 13 S 1.415173 1.412697 0.000000 14 C 4.257391 3.454784 3.708023 0.000000 15 C 3.665186 4.498534 4.155228 2.946552 0.000000 16 H 4.377114 4.652428 4.630562 2.706485 1.080379 17 H 4.023045 5.268448 4.798936 4.026843 1.080404 18 H 4.760729 3.998859 4.375113 1.080646 2.705575 19 H 4.919825 3.635480 4.100352 1.080439 4.026938 16 17 18 19 16 H 0.000000 17 H 1.801603 0.000000 18 H 2.089242 3.729685 0.000000 19 H 3.730247 5.107230 1.801253 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2445042 0.9921581 0.8666424 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7168752309 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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_exo_ircPM6.chk" B after Tr= 0.000236 -0.000066 0.000130 Rot= 1.000000 0.000068 -0.000029 -0.000072 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.586102420442E-02 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=7.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.41D-06 Max=6.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.28D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.15D-07 Max=3.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.61D-08 Max=7.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.44D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.74D-09 Max=2.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000416744 -0.000214739 0.000387956 2 6 0.001813189 -0.000471479 0.001480078 3 6 0.002521857 -0.000698298 0.001849407 4 6 0.000794675 -0.000275690 0.000587477 5 1 -0.000016345 -0.000007284 -0.000017611 6 1 0.000034427 -0.000013459 0.000030216 7 6 0.001234854 -0.000369508 0.000944001 8 6 0.001422811 -0.000417867 0.001001665 9 1 0.000343423 -0.000067317 0.000292664 10 1 0.000220871 -0.000050951 0.000167552 11 8 -0.003855264 0.000384672 -0.002864082 12 8 -0.001127631 0.000711791 0.000394840 13 16 -0.003146686 0.001362723 -0.003519291 14 6 -0.000071863 -0.000043533 -0.000296713 15 6 -0.000289723 0.000119111 -0.000177881 16 1 -0.000150029 0.000011961 -0.000095051 17 1 -0.000029596 0.000024916 -0.000028413 18 1 -0.000083697 0.000004106 -0.000081022 19 1 -0.000032016 0.000010845 -0.000055791 ------------------------------------------------------------------- Cartesian Forces: Max 0.003855264 RMS 0.001131723 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 = 0.000000090 at pt 69 Maximum DWI gradient std dev = 0.005691253 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 4.57642 # 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 -0.164246 -1.283979 1.638945 2 6 0 -0.015641 0.057487 1.670311 3 6 0 1.259108 -1.488239 -0.325746 4 6 0 0.490216 -2.080761 0.611086 5 1 0 -0.796106 -1.809809 2.353915 6 1 0 0.297230 -3.151445 0.603893 7 6 0 0.907928 0.765216 0.763962 8 6 0 1.567218 -0.045414 -0.294868 9 1 0 1.692977 -2.057851 -1.148766 10 1 0 -0.525788 0.671196 2.414075 11 8 0 -1.028956 -0.771559 -1.384020 12 8 0 -1.904870 1.557390 -0.593181 13 16 0 -1.670668 0.165708 -0.541469 14 6 0 1.151186 2.075008 0.938113 15 6 0 2.427527 0.479071 -1.183103 16 1 0 2.703368 1.523359 -1.207308 17 1 0 2.911625 -0.102915 -1.953934 18 1 0 1.830416 2.645519 0.320869 19 1 0 0.678948 2.670914 1.705730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350036 0.000000 3 C 2.434681 2.828161 0.000000 4 C 1.455911 2.439252 1.349048 0.000000 5 H 1.089461 2.136173 3.392328 2.183001 0.000000 6 H 2.184428 3.395936 2.134407 1.087962 2.461290 7 C 2.472722 1.474899 2.527617 2.880527 3.473102 8 C 2.876047 2.525462 1.475680 2.474535 3.964144 9 H 3.437949 3.916787 1.090900 2.131721 4.304164 10 H 2.134068 1.090905 3.918627 3.443298 2.496412 11 O 3.185690 3.323110 2.620842 2.828841 3.886430 12 O 4.010678 3.307914 4.399788 4.519163 4.610071 13 S 3.020778 2.764560 3.371300 3.323315 3.612585 14 C 3.674822 2.442947 3.782290 4.220692 4.570366 15 C 4.217771 3.780050 2.443476 3.677639 5.304836 16 H 4.919910 4.221668 3.454383 4.603724 6.003218 17 H 4.874903 4.661520 2.702024 4.044060 5.934502 18 H 4.599670 3.453525 4.222850 4.921187 5.557144 19 H 4.044331 2.704387 4.664980 4.879783 4.761597 6 7 8 9 10 6 H 0.000000 7 C 3.967217 0.000000 8 C 3.473913 1.487583 0.000000 9 H 2.493165 3.499220 2.189717 0.000000 10 H 4.308910 2.187980 3.497510 5.006441 0.000000 11 O 3.372600 3.275213 2.907518 3.019737 4.093928 12 O 5.334357 3.221988 3.835801 5.130609 3.425025 13 S 4.023429 2.951731 3.254119 4.077638 3.209596 14 C 5.306294 1.343524 2.487873 4.661451 2.638446 15 C 4.572983 2.486388 1.343197 2.641348 4.658184 16 H 5.560912 2.772055 2.141128 3.721476 4.926261 17 H 4.761416 3.486461 2.136173 2.440323 5.612002 18 H 6.002963 2.140761 2.773000 4.929545 3.719028 19 H 5.937982 2.138001 3.488532 5.615837 2.439675 11 12 13 14 15 11 O 0.000000 12 O 2.610872 0.000000 13 S 1.414268 1.412199 0.000000 14 C 4.271798 3.457205 3.714491 0.000000 15 C 3.681266 4.503382 4.159939 2.945440 0.000000 16 H 4.384988 4.649104 4.628039 2.704887 1.080375 17 H 4.037334 5.273224 4.802564 4.025721 1.080388 18 H 4.770648 3.996483 4.376149 1.080660 2.704066 19 H 4.930934 3.633324 4.104468 1.080440 4.025800 16 17 18 19 16 H 0.000000 17 H 1.801551 0.000000 18 H 2.087250 3.727953 0.000000 19 H 3.728398 5.106086 1.801212 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2417138 0.9839877 0.8611236 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2360402738 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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_exo_ircPM6.chk" B after Tr= 0.000255 -0.000080 0.000150 Rot= 1.000000 0.000068 -0.000027 -0.000070 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.648707029291E-02 A.U. after 13 cycles NFock= 12 Conv=0.97D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.26D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.08D-07 Max=3.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.48D-08 Max=7.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.40D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.63D-09 Max=2.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000463606 -0.000202047 0.000388210 2 6 0.001590816 -0.000416376 0.001278929 3 6 0.002258482 -0.000611660 0.001662247 4 6 0.000829878 -0.000257921 0.000601944 5 1 -0.000004227 -0.000007316 -0.000009928 6 1 0.000047005 -0.000014747 0.000037641 7 6 0.001115086 -0.000322704 0.000843514 8 6 0.001289890 -0.000368635 0.000898599 9 1 0.000300915 -0.000056849 0.000261650 10 1 0.000188950 -0.000044876 0.000142348 11 8 -0.003594577 0.000391368 -0.002674208 12 8 -0.001036487 0.000644088 0.000345519 13 16 -0.002954770 0.001241668 -0.003221458 14 6 -0.000025995 -0.000060981 -0.000213515 15 6 -0.000221519 0.000059190 -0.000128335 16 1 -0.000128745 0.000003680 -0.000081470 17 1 -0.000023811 0.000016497 -0.000021835 18 1 -0.000068047 0.000001265 -0.000064358 19 1 -0.000026449 0.000006354 -0.000045493 ------------------------------------------------------------------- Cartesian Forces: Max 0.003594577 RMS 0.001039835 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 = 0.000000083 at pt 69 Maximum DWI gradient std dev = 0.005670715 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 4.88153 # 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 -0.160842 -1.285380 1.641829 2 6 0 -0.004864 0.054733 1.678851 3 6 0 1.274505 -1.492230 -0.314384 4 6 0 0.496211 -2.082662 0.615500 5 1 0 -0.796344 -1.810867 2.353751 6 1 0 0.301604 -3.153118 0.607499 7 6 0 0.915420 0.762706 0.769620 8 6 0 1.575672 -0.048080 -0.288428 9 1 0 1.718501 -2.064067 -1.130438 10 1 0 -0.511343 0.668018 2.425446 11 8 0 -1.047640 -0.769490 -1.397984 12 8 0 -1.910252 1.560811 -0.591442 13 16 0 -1.678400 0.168870 -0.549765 14 6 0 1.151201 2.074786 0.936916 15 6 0 2.426431 0.479385 -1.184140 16 1 0 2.694173 1.525622 -1.214187 17 1 0 2.910024 -0.101905 -1.955793 18 1 0 1.825862 2.646334 0.315617 19 1 0 0.676853 2.671675 1.702469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349668 0.000000 3 C 2.435113 2.828934 0.000000 4 C 1.456272 2.439314 1.348716 0.000000 5 H 1.089419 2.135976 3.392476 2.183137 0.000000 6 H 2.184522 3.395884 2.134233 1.088031 2.461001 7 C 2.472599 1.474738 2.527597 2.880210 3.473167 8 C 2.876157 2.525639 1.475448 2.474237 3.964213 9 H 3.438567 3.918087 1.090905 2.131347 4.304432 10 H 2.133699 1.090891 3.919515 3.443445 2.496245 11 O 3.208273 3.351663 2.662500 2.856924 3.901684 12 O 4.018549 3.324606 4.420464 4.530195 4.613368 13 S 3.036595 2.789351 3.396219 3.340085 3.623229 14 C 3.675469 2.442861 3.782137 4.220982 4.571504 15 C 4.218350 3.779980 2.443497 3.678117 5.305489 16 H 4.920332 4.221136 3.454350 4.604183 6.003836 17 H 4.875829 4.661732 2.702249 4.044928 5.935477 18 H 4.600457 3.453457 4.222394 4.921515 5.558471 19 H 4.045206 2.704381 4.665082 4.880354 4.763156 6 7 8 9 10 6 H 0.000000 7 C 3.966955 0.000000 8 C 3.473787 1.487538 0.000000 9 H 2.492801 3.499401 2.189426 0.000000 10 H 4.308932 2.187780 3.497647 5.008074 0.000000 11 O 3.394718 3.301475 2.938251 3.065786 4.119789 12 O 5.343304 3.236338 3.851235 5.157335 3.443202 13 S 4.036741 2.970071 3.271750 4.106351 3.234664 14 C 5.306723 1.343552 2.487609 4.661103 2.637948 15 C 4.573832 2.486082 1.343247 2.640681 4.657812 16 H 5.561792 2.771550 2.141171 3.720862 4.925215 17 H 4.762795 3.486240 2.136235 2.439470 5.611933 18 H 6.003515 2.140812 2.772603 4.928537 3.718553 19 H 5.938685 2.138056 3.488353 5.615838 2.439086 11 12 13 14 15 11 O 0.000000 12 O 2.612453 0.000000 13 S 1.413454 1.411734 0.000000 14 C 4.286790 3.460136 3.721475 0.000000 15 C 3.697917 4.508613 4.165152 2.944553 0.000000 16 H 4.393459 4.646480 4.626189 2.703624 1.080370 17 H 4.052151 5.278365 4.806648 4.024824 1.080375 18 H 4.781349 3.994955 4.377964 1.080670 2.702891 19 H 4.942499 3.631688 4.108991 1.080442 4.024881 16 17 18 19 16 H 0.000000 17 H 1.801504 0.000000 18 H 2.085727 3.726597 0.000000 19 H 3.726915 5.105162 1.801173 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2390654 0.9756878 0.8555017 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7536381187 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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_exo_ircPM6.chk" B after Tr= 0.000279 -0.000093 0.000171 Rot= 1.000000 0.000067 -0.000024 -0.000068 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.705846332073E-02 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.98D-05 Max=7.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.12D-06 Max=5.75D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.03D-07 Max=3.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.36D-08 Max=7.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.36D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000503066 -0.000192991 0.000391317 2 6 0.001389463 -0.000364519 0.001099693 3 6 0.002018468 -0.000533592 0.001487421 4 6 0.000855877 -0.000243950 0.000614459 5 1 0.000006489 -0.000007807 -0.000002593 6 1 0.000057620 -0.000016018 0.000044348 7 6 0.001000129 -0.000281979 0.000747857 8 6 0.001161933 -0.000324654 0.000801277 9 1 0.000262866 -0.000047901 0.000231983 10 1 0.000159682 -0.000038730 0.000119726 11 8 -0.003350966 0.000397538 -0.002493813 12 8 -0.000951477 0.000581472 0.000297975 13 16 -0.002778368 0.001127350 -0.002948207 14 6 0.000020317 -0.000074495 -0.000139264 15 6 -0.000155128 0.000011652 -0.000082365 16 1 -0.000108966 -0.000002655 -0.000068906 17 1 -0.000017420 0.000009616 -0.000015488 18 1 -0.000053239 -0.000000966 -0.000049633 19 1 -0.000020345 0.000002629 -0.000035787 ------------------------------------------------------------------- Cartesian Forces: Max 0.003350966 RMS 0.000955750 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 = 0.000000075 at pt 69 Maximum DWI gradient std dev = 0.005553998 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 5.18663 # 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 -0.156823 -1.286829 1.645006 2 6 0 0.005419 0.052077 1.686878 3 6 0 1.289542 -1.496055 -0.303261 4 6 0 0.502954 -2.084622 0.620399 5 1 0 -0.795597 -1.811991 2.354175 6 1 0 0.307345 -3.154955 0.611998 7 6 0 0.922760 0.760303 0.775101 8 6 0 1.583990 -0.050650 -0.282146 9 1 0 1.742936 -2.069928 -1.112690 10 1 0 -0.498015 0.664977 2.435820 11 8 0 -1.066690 -0.767215 -1.412252 12 8 0 -1.915664 1.564206 -0.589809 13 16 0 -1.686372 0.172015 -0.558071 14 6 0 1.151574 2.074416 0.936140 15 6 0 2.425711 0.479395 -1.184904 16 1 0 2.685771 1.527386 -1.220563 17 1 0 2.908854 -0.101363 -1.957223 18 1 0 1.822091 2.646908 0.311226 19 1 0 0.675152 2.672154 1.699744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349350 0.000000 3 C 2.435466 2.829548 0.000000 4 C 1.456571 2.439344 1.348436 0.000000 5 H 1.089379 2.135804 3.392578 2.183241 0.000000 6 H 2.184594 3.395818 2.134095 1.088093 2.460734 7 C 2.472445 1.474597 2.527557 2.879890 3.473172 8 C 2.876192 2.525766 1.475242 2.473917 3.964207 9 H 3.439071 3.919113 1.090904 2.131048 4.304629 10 H 2.133388 1.090874 3.920202 3.443543 2.496115 11 O 3.231823 3.380127 2.704237 2.886349 3.918037 12 O 4.026949 3.340718 4.440794 4.541834 4.617390 13 S 3.053079 2.813598 3.421030 3.357729 3.634684 14 C 3.675916 2.442771 3.781985 4.221137 4.572357 15 C 4.218699 3.779887 2.443476 3.678355 5.305879 16 H 4.920532 4.220668 3.454286 4.604393 6.004175 17 H 4.876450 4.661862 2.702392 4.045467 5.936106 18 H 4.601018 3.453385 4.222007 4.921696 5.559471 19 H 4.045828 2.704350 4.665133 4.880733 4.764340 6 7 8 9 10 6 H 0.000000 7 C 3.966684 0.000000 8 C 3.473618 1.487495 0.000000 9 H 2.492539 3.499522 2.189190 0.000000 10 H 4.308922 2.187619 3.497743 5.009340 0.000000 11 O 3.418605 3.328023 2.969294 3.111397 4.145144 12 O 5.353185 3.250521 3.866522 5.183212 3.460170 13 S 4.051258 2.988478 3.289526 4.134496 3.258617 14 C 5.306987 1.343570 2.487390 4.660794 2.637556 15 C 4.574367 2.485838 1.343285 2.640160 4.657494 16 H 5.562330 2.771155 2.141202 3.720383 4.924366 17 H 4.763735 3.486063 2.136287 2.438821 5.611850 18 H 6.003877 2.140854 2.772292 4.927712 3.718178 19 H 5.939164 2.138094 3.488199 5.615807 2.438624 11 12 13 14 15 11 O 0.000000 12 O 2.613942 0.000000 13 S 1.412722 1.411304 0.000000 14 C 4.302383 3.463637 3.729039 0.000000 15 C 3.715183 4.514253 4.170926 2.943865 0.000000 16 H 4.402602 4.644611 4.625101 2.702660 1.080365 17 H 4.067591 5.283930 4.811285 4.024127 1.080363 18 H 4.792877 3.994361 4.380649 1.080676 2.702013 19 H 4.954573 3.630693 4.114027 1.080444 4.024157 16 17 18 19 16 H 0.000000 17 H 1.801460 0.000000 18 H 2.084622 3.725575 0.000000 19 H 3.725759 5.104433 1.801136 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2365520 0.9672663 0.8497763 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2697914586 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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_exo_ircPM6.chk" B after Tr= 0.000307 -0.000106 0.000194 Rot= 1.000000 0.000067 -0.000021 -0.000065 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758027046248E-02 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.03D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.24D-08 Max=7.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.33D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000534358 -0.000186544 0.000395661 2 6 0.001209497 -0.000316945 0.000942034 3 6 0.001800044 -0.000463715 0.001325314 4 6 0.000871206 -0.000232663 0.000623268 5 1 0.000015729 -0.000008585 0.000004228 6 1 0.000066134 -0.000017083 0.000050064 7 6 0.000892347 -0.000247018 0.000659065 8 6 0.001040956 -0.000285818 0.000711140 9 1 0.000229011 -0.000040327 0.000203970 10 1 0.000133429 -0.000032821 0.000099748 11 8 -0.003120520 0.000401711 -0.002320583 12 8 -0.000873203 0.000523782 0.000253056 13 16 -0.002615561 0.001020633 -0.002700032 14 6 0.000064949 -0.000084143 -0.000074843 15 6 -0.000092849 -0.000024483 -0.000041112 16 1 -0.000090845 -0.000007226 -0.000057437 17 1 -0.000010974 0.000004216 -0.000009681 18 1 -0.000039604 -0.000002665 -0.000036907 19 1 -0.000014104 -0.000000305 -0.000026954 ------------------------------------------------------------------- Cartesian Forces: Max 0.003120520 RMS 0.000878966 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 = 0.000000066 at pt 69 Maximum DWI gradient std dev = 0.005351510 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 5.49173 # 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 -0.152182 -1.288339 1.648510 2 6 0 0.015194 0.049527 1.694393 3 6 0 1.304179 -1.499710 -0.292423 4 6 0 0.510436 -2.086650 0.625790 5 1 0 -0.793834 -1.813207 2.355236 6 1 0 0.314437 -3.156970 0.617411 7 6 0 0.929913 0.758007 0.780381 8 6 0 1.592131 -0.053121 -0.276055 9 1 0 1.766214 -2.075426 -1.095624 10 1 0 -0.485849 0.662103 2.445174 11 8 0 -1.086064 -0.764731 -1.426780 12 8 0 -1.921102 1.567567 -0.588302 13 16 0 -1.694593 0.175133 -0.566387 14 6 0 1.152347 2.073902 0.935790 15 6 0 2.425401 0.479131 -1.185374 16 1 0 2.678225 1.528690 -1.226381 17 1 0 2.908191 -0.101243 -1.958190 18 1 0 1.819169 2.647241 0.307702 19 1 0 0.673937 2.672363 1.697586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349076 0.000000 3 C 2.435752 2.830027 0.000000 4 C 1.456818 2.439351 1.348199 0.000000 5 H 1.089342 2.135654 3.392645 2.183318 0.000000 6 H 2.184646 3.395741 2.133986 1.088150 2.460488 7 C 2.472269 1.474474 2.527502 2.879572 3.473128 8 C 2.876168 2.525852 1.475060 2.473586 3.964142 9 H 3.439479 3.919909 1.090897 2.130814 4.304769 10 H 2.133127 1.090855 3.920723 3.443601 2.496018 11 O 3.256333 3.408447 2.745946 2.917074 3.935524 12 O 4.035914 3.356245 4.460736 4.554086 4.622205 13 S 3.070268 2.837301 3.445691 3.376255 3.647018 14 C 3.676198 2.442680 3.781833 4.221178 4.572971 15 C 4.218861 3.779777 2.443422 3.678402 5.306054 16 H 4.920554 4.220257 3.454198 4.604403 6.004286 17 H 4.876819 4.661923 2.702469 4.045741 5.936451 18 H 4.601389 3.453310 4.221677 4.921756 5.560196 19 H 4.046238 2.704296 4.665140 4.880951 4.765207 6 7 8 9 10 6 H 0.000000 7 C 3.966411 0.000000 8 C 3.473422 1.487453 0.000000 9 H 2.492364 3.499591 2.188999 0.000000 10 H 4.308885 2.187491 3.497804 5.010299 0.000000 11 O 3.444259 3.354766 3.000547 3.156433 4.169910 12 O 5.364012 3.264501 3.881615 5.208174 3.475887 13 S 4.066999 3.006918 3.307408 4.162006 3.281418 14 C 5.307116 1.343580 2.487208 4.660515 2.637252 15 C 4.574651 2.485648 1.343314 2.639763 4.657224 16 H 5.562595 2.770855 2.141225 3.720016 4.923682 17 H 4.764319 3.485924 2.136330 2.438346 5.611757 18 H 6.004081 2.140889 2.772052 4.927039 3.717884 19 H 5.939456 2.138118 3.488066 5.615745 2.438265 11 12 13 14 15 11 O 0.000000 12 O 2.615330 0.000000 13 S 1.412065 1.410907 0.000000 14 C 4.318571 3.467754 3.737235 0.000000 15 C 3.733076 4.520318 4.177309 2.943348 0.000000 16 H 4.412461 4.643540 4.624851 2.701952 1.080359 17 H 4.083709 5.289952 4.816546 4.023601 1.080354 18 H 4.805243 3.994765 4.384275 1.080678 2.701387 19 H 4.967181 3.630439 4.119669 1.080447 4.023600 16 17 18 19 16 H 0.000000 17 H 1.801419 0.000000 18 H 2.083877 3.724835 0.000000 19 H 3.724882 5.103870 1.801102 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2341657 0.9587370 0.8439511 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7848629939 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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_exo_ircPM6.chk" B after Tr= 0.000336 -0.000117 0.000218 Rot= 1.000000 0.000065 -0.000019 -0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.805721874247E-02 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=7.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.92D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.13D-08 Max=7.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.36D-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 0.000557046 -0.000181499 0.000399769 2 6 0.001050967 -0.000274398 0.000805408 3 6 0.001601803 -0.000401711 0.001176310 4 6 0.000875110 -0.000222904 0.000626786 5 1 0.000023475 -0.000009474 0.000010386 6 1 0.000072487 -0.000017777 0.000054557 7 6 0.000793370 -0.000217256 0.000578444 8 6 0.000928456 -0.000251816 0.000629002 9 1 0.000199057 -0.000033991 0.000177897 10 1 0.000110458 -0.000027415 0.000082420 11 8 -0.002900244 0.000402909 -0.002153106 12 8 -0.000801843 0.000470723 0.000211205 13 16 -0.002464701 0.000922068 -0.002476240 14 6 0.000105985 -0.000090286 -0.000020490 15 6 -0.000036534 -0.000050655 -0.000005300 16 1 -0.000074511 -0.000010272 -0.000047137 17 1 -0.000004899 0.000000160 -0.000004608 18 1 -0.000027415 -0.000003917 -0.000026157 19 1 -0.000008068 -0.000002489 -0.000019148 ------------------------------------------------------------------- Cartesian Forces: Max 0.002900244 RMS 0.000808872 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 = 0.000000058 at pt 68 Maximum DWI gradient std dev = 0.005084662 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 5.79683 # 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 -0.146926 -1.289920 1.652362 2 6 0 0.024471 0.047086 1.701418 3 6 0 1.318379 -1.503195 -0.281909 4 6 0 0.518619 -2.088751 0.631660 5 1 0 -0.791047 -1.814537 2.356971 6 1 0 0.322821 -3.159163 0.623721 7 6 0 0.936860 0.755815 0.785445 8 6 0 1.600065 -0.055492 -0.270177 9 1 0 1.788286 -2.080559 -1.079326 10 1 0 -0.474836 0.659416 2.453527 11 8 0 -1.105701 -0.762041 -1.441514 12 8 0 -1.926567 1.570885 -0.586936 13 16 0 -1.703070 0.178215 -0.574719 14 6 0 1.153549 2.073251 0.935860 15 6 0 2.425523 0.478627 -1.185540 16 1 0 2.671572 1.529578 -1.231599 17 1 0 2.908082 -0.101492 -1.958680 18 1 0 1.817128 2.647335 0.305025 19 1 0 0.673277 2.672322 1.696007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348840 0.000000 3 C 2.435983 2.830398 0.000000 4 C 1.457023 2.439337 1.347999 0.000000 5 H 1.089306 2.135524 3.392683 2.183373 0.000000 6 H 2.184682 3.395656 2.133901 1.088201 2.460259 7 C 2.472078 1.474366 2.527435 2.879259 3.473048 8 C 2.876099 2.525907 1.474899 2.473252 3.964033 9 H 3.439808 3.920517 1.090888 2.130632 4.304865 10 H 2.132909 1.090836 3.921111 3.443628 2.495948 11 O 3.281764 3.436567 2.787501 2.949005 3.954142 12 O 4.045465 3.371212 4.480255 4.566930 4.627859 13 S 3.088187 2.860488 3.470163 3.395643 3.660281 14 C 3.676348 2.442589 3.781679 4.221130 4.573392 15 C 4.218879 3.779656 2.443344 3.678305 5.306062 16 H 4.920441 4.219895 3.454092 4.604264 6.004221 17 H 4.876994 4.661931 2.702497 4.045812 5.936575 18 H 4.601609 3.453234 4.221391 4.921721 5.560698 19 H 4.046481 2.704227 4.665110 4.881043 4.765818 6 7 8 9 10 6 H 0.000000 7 C 3.966138 0.000000 8 C 3.473209 1.487414 0.000000 9 H 2.492256 3.499616 2.188845 0.000000 10 H 4.308827 2.187390 3.497838 5.011011 0.000000 11 O 3.471608 3.381611 3.031899 3.200755 4.194028 12 O 5.375760 3.278259 3.896482 5.232172 3.490374 13 S 4.083942 3.025376 3.325366 4.188825 3.303087 14 C 5.307137 1.343584 2.487057 4.660258 2.637022 15 C 4.574745 2.485504 1.343336 2.639467 4.656991 16 H 5.562656 2.770632 2.141240 3.719741 4.923131 17 H 4.764633 3.485816 2.136368 2.438015 5.611656 18 H 6.004161 2.140917 2.771868 4.926484 3.717658 19 H 5.939600 2.138130 3.487949 5.615657 2.437989 11 12 13 14 15 11 O 0.000000 12 O 2.616614 0.000000 13 S 1.411476 1.410543 0.000000 14 C 4.335320 3.472520 3.746103 0.000000 15 C 3.751576 4.526813 4.184331 2.942971 0.000000 16 H 4.423051 4.643294 4.625491 2.701454 1.080352 17 H 4.100518 5.296448 4.822479 4.023214 1.080346 18 H 4.818421 3.996197 4.388883 1.080677 2.700967 19 H 4.980327 3.631002 4.125990 1.080450 4.023180 16 17 18 19 16 H 0.000000 17 H 1.801381 0.000000 18 H 2.083427 3.724324 0.000000 19 H 3.724235 5.103444 1.801070 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2318973 0.9501175 0.8380327 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2993907375 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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_exo_ircPM6.chk" B after Tr= 0.000366 -0.000128 0.000242 Rot= 1.000000 0.000064 -0.000016 -0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.849361541708E-02 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.17D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.87D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.03D-08 Max=7.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.26D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000571123 -0.000176748 0.000402445 2 6 0.000913527 -0.000237288 0.000688959 3 6 0.001422507 -0.000347256 0.001040638 4 6 0.000867577 -0.000213623 0.000623891 5 1 0.000029736 -0.000010316 0.000015743 6 1 0.000076694 -0.000017992 0.000057683 7 6 0.000704208 -0.000191999 0.000506756 8 6 0.000825455 -0.000222240 0.000555209 9 1 0.000172694 -0.000028728 0.000154009 10 1 0.000090885 -0.000022699 0.000067668 11 8 -0.002688155 0.000400600 -0.001990868 12 8 -0.000737253 0.000421978 0.000172563 13 16 -0.002324445 0.000831870 -0.002275279 14 6 0.000141877 -0.000093423 0.000024013 15 6 0.000012495 -0.000068475 0.000024685 16 1 -0.000060034 -0.000012077 -0.000038045 17 1 0.000000501 -0.000002751 -0.000000356 18 1 -0.000016896 -0.000004800 -0.000017291 19 1 -0.000002497 -0.000004034 -0.000012424 ------------------------------------------------------------------- Cartesian Forces: Max 0.002688155 RMS 0.000744818 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 = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.004783733 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 6.10193 # 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 -0.141074 -1.291578 1.656576 2 6 0 0.033279 0.044751 1.707990 3 6 0 1.332116 -1.506511 -0.271749 4 6 0 0.527444 -2.090924 0.637981 5 1 0 -0.787251 -1.815994 2.359396 6 1 0 0.332392 -3.161526 0.630877 7 6 0 0.943598 0.753720 0.790296 8 6 0 1.607773 -0.057766 -0.264525 9 1 0 1.809129 -2.085333 -1.063857 10 1 0 -0.464915 0.656919 2.460938 11 8 0 -1.125527 -0.759154 -1.456387 12 8 0 -1.932061 1.574153 -0.585728 13 16 0 -1.711807 0.181256 -0.583075 14 6 0 1.155194 2.072475 0.936334 15 6 0 2.426080 0.477918 -1.185401 16 1 0 2.665826 1.530100 -1.236199 17 1 0 2.908542 -0.102050 -1.958705 18 1 0 1.815968 2.647204 0.303151 19 1 0 0.673216 2.672056 1.695001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348636 0.000000 3 C 2.436170 2.830682 0.000000 4 C 1.457191 2.439309 1.347830 0.000000 5 H 1.089272 2.135409 3.392702 2.183411 0.000000 6 H 2.184704 3.395564 2.133836 1.088248 2.460048 7 C 2.471881 1.474272 2.527357 2.878955 3.472944 8 C 2.876002 2.525937 1.474755 2.472925 3.963896 9 H 3.440072 3.920974 1.090876 2.130493 4.304927 10 H 2.132725 1.090816 3.921395 3.443631 2.495899 11 O 3.308045 3.464444 2.828766 2.981996 3.973858 12 O 4.055611 3.385672 4.499326 4.580330 4.634377 13 S 3.106844 2.883216 3.494417 3.415849 3.674500 14 C 3.676400 2.442501 3.781522 4.221016 4.573663 15 C 4.218794 3.779529 2.443251 3.678109 5.305951 16 H 4.920234 4.219575 3.453977 4.604025 6.004031 17 H 4.877027 4.661903 2.702490 4.045742 5.936539 18 H 4.601715 3.453160 4.221135 4.921612 5.561028 19 H 4.046596 2.704148 4.665049 4.881037 4.766233 6 7 8 9 10 6 H 0.000000 7 C 3.965871 0.000000 8 C 3.472991 1.487376 0.000000 9 H 2.492201 3.499607 2.188721 0.000000 10 H 4.308753 2.187310 3.497851 5.011527 0.000000 11 O 3.500513 3.408467 3.063235 3.244231 4.217477 12 O 5.388371 3.291803 3.911107 5.255183 3.503714 13 S 4.102026 3.043853 3.343384 4.214921 3.323705 14 C 5.307078 1.343583 2.486929 4.660017 2.636849 15 C 4.574707 2.485397 1.343352 2.639252 4.656789 16 H 5.562575 2.770473 2.141249 3.719541 4.922683 17 H 4.764754 3.485736 2.136401 2.437800 5.611550 18 H 6.004144 2.140940 2.771726 4.926019 3.717487 19 H 5.939630 2.138133 3.487846 5.615545 2.437781 11 12 13 14 15 11 O 0.000000 12 O 2.617798 0.000000 13 S 1.410946 1.410207 0.000000 14 C 4.352576 3.477951 3.755664 0.000000 15 C 3.770635 4.533733 4.192005 2.942706 0.000000 16 H 4.434357 4.643879 4.627053 2.701124 1.080346 17 H 4.117987 5.303411 4.829104 4.022938 1.080339 18 H 4.832353 3.998658 4.394484 1.080673 2.700709 19 H 4.993989 3.632435 4.133044 1.080452 4.022871 16 17 18 19 16 H 0.000000 17 H 1.801344 0.000000 18 H 2.083213 3.723991 0.000000 19 H 3.723773 5.103128 1.801040 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2297372 0.9414273 0.8320304 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.8139981551 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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_exo_ircPM6.chk" B after Tr= 0.000396 -0.000136 0.000266 Rot= 1.000000 0.000062 -0.000014 -0.000057 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.889331037473E-02 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.83D-07 Max=3.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.93D-08 Max=7.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=2.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000576925 -0.000171425 0.000402811 2 6 0.000796376 -0.000205685 0.000591482 3 6 0.001261007 -0.000299913 0.000918285 4 6 0.000849253 -0.000204043 0.000614047 5 1 0.000034588 -0.000010989 0.000020217 6 1 0.000078853 -0.000017691 0.000059384 7 6 0.000625334 -0.000170549 0.000444224 8 6 0.000732489 -0.000196589 0.000489741 9 1 0.000149594 -0.000024381 0.000132472 10 1 0.000074685 -0.000018773 0.000055392 11 8 -0.002483262 0.000394643 -0.001834141 12 8 -0.000679067 0.000377270 0.000137059 13 16 -0.002193696 0.000749923 -0.002095028 14 6 0.000171563 -0.000094126 0.000059261 15 6 0.000053503 -0.000079595 0.000048861 16 1 -0.000047448 -0.000012919 -0.000030166 17 1 0.000005030 -0.000004719 0.000003051 18 1 -0.000008152 -0.000005388 -0.000010167 19 1 0.000002423 -0.000005048 -0.000006785 ------------------------------------------------------------------- Cartesian Forces: Max 0.002483262 RMS 0.000686172 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 68 Maximum DWI gradient std dev = 0.004477159 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 6.40703 # 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 -0.134658 -1.293314 1.661152 2 6 0 0.041671 0.042515 1.714166 3 6 0 1.345371 -1.509665 -0.261963 4 6 0 0.536831 -2.093161 0.644708 5 1 0 -0.782486 -1.817581 2.362511 6 1 0 0.343011 -3.164038 0.638796 7 6 0 0.950136 0.751713 0.794948 8 6 0 1.615250 -0.059948 -0.259097 9 1 0 1.828744 -2.089759 -1.049252 10 1 0 -0.455975 0.654607 2.467510 11 8 0 -1.145455 -0.756083 -1.471333 12 8 0 -1.937592 1.577364 -0.584694 13 16 0 -1.720810 0.184249 -0.591468 14 6 0 1.157278 2.071585 0.937187 15 6 0 2.427062 0.477039 -1.184967 16 1 0 2.660975 1.530305 -1.240177 17 1 0 2.909558 -0.102862 -1.958291 18 1 0 1.815649 2.646866 0.302014 19 1 0 0.673772 2.671591 1.694549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348459 0.000000 3 C 2.436322 2.830898 0.000000 4 C 1.457330 2.439269 1.347686 0.000000 5 H 1.089240 2.135309 3.392706 2.183436 0.000000 6 H 2.184716 3.395468 2.133786 1.088291 2.459854 7 C 2.471684 1.474189 2.527271 2.878663 3.472824 8 C 2.875887 2.525949 1.474626 2.472611 3.963741 9 H 3.440285 3.921314 1.090863 2.130388 4.304966 10 H 2.132570 1.090796 3.921600 3.443617 2.495866 11 O 3.335084 3.492053 2.869613 3.015873 3.994607 12 O 4.066348 3.399707 4.517937 4.594230 4.641761 13 S 3.126238 2.905577 3.518435 3.436810 3.689684 14 C 3.676381 2.442418 3.781361 4.220854 4.573823 15 C 4.218643 3.779401 2.443150 3.677854 5.305759 16 H 4.919969 4.219291 3.453858 4.603725 6.003759 17 H 4.876965 4.661850 2.702462 4.045581 5.936395 18 H 4.601736 3.453088 4.220899 4.921451 5.561227 19 H 4.046622 2.704067 4.664964 4.880961 4.766501 6 7 8 9 10 6 H 0.000000 7 C 3.965613 0.000000 8 C 3.472777 1.487340 0.000000 9 H 2.492185 3.499569 2.188620 0.000000 10 H 4.308668 2.187246 3.497849 5.011896 0.000000 11 O 3.530782 3.435255 3.094448 3.286747 4.240273 12 O 5.401756 3.305160 3.925492 5.277205 3.516052 13 S 4.121156 3.062371 3.361457 4.240284 3.343410 14 C 5.306959 1.343579 2.486819 4.659784 2.636722 15 C 4.574584 2.485320 1.343364 2.639100 4.656610 16 H 5.562405 2.770362 2.141252 3.719398 4.922313 17 H 4.764747 3.485678 2.136430 2.437676 5.611442 18 H 6.004056 2.140959 2.771615 4.925618 3.717358 19 H 5.939577 2.138128 3.487752 5.615412 2.437626 11 12 13 14 15 11 O 0.000000 12 O 2.618889 0.000000 13 S 1.410468 1.409897 0.000000 14 C 4.370270 3.484049 3.765928 0.000000 15 C 3.790181 4.541062 4.200334 2.942527 0.000000 16 H 4.446337 4.645287 4.629549 2.700926 1.080339 17 H 4.136055 5.310818 4.836418 4.022748 1.080332 18 H 4.846954 4.002112 4.401061 1.080669 2.700572 19 H 5.008127 3.634763 4.140865 1.080455 4.022648 16 17 18 19 16 H 0.000000 17 H 1.801310 0.000000 18 H 2.083180 3.723791 0.000000 19 H 3.723456 5.102898 1.801013 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2276755 0.9326854 0.8259548 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3293003007 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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_exo_ircPM6.chk" B after Tr= 0.000425 -0.000143 0.000288 Rot= 1.000000 0.000060 -0.000012 -0.000054 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.925970122051E-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=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.55D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.79D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.84D-08 Max=7.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.20D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.17D-09 Max=2.55D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000575156 -0.000165037 0.000400398 2 6 0.000698269 -0.000179312 0.000511459 3 6 0.001116128 -0.000259130 0.000808933 4 6 0.000821334 -0.000193691 0.000597327 5 1 0.000038132 -0.000011419 0.000023774 6 1 0.000079135 -0.000016918 0.000059700 7 6 0.000556700 -0.000152231 0.000390694 8 6 0.000649669 -0.000174367 0.000432280 9 1 0.000129427 -0.000020802 0.000113344 10 1 0.000061684 -0.000015644 0.000045435 11 8 -0.002285441 0.000385235 -0.001683707 12 8 -0.000626757 0.000336306 0.000104523 13 16 -0.002071538 0.000675886 -0.001933177 14 6 0.000194555 -0.000092931 0.000086081 15 6 0.000086271 -0.000085537 0.000067538 16 1 -0.000036700 -0.000013065 -0.000023446 17 1 0.000008595 -0.000005948 0.000005641 18 1 -0.000001204 -0.000005741 -0.000004624 19 1 0.000006584 -0.000005654 -0.000002173 ------------------------------------------------------------------- Cartesian Forces: Max 0.002285441 RMS 0.000632366 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 = 0.004188186 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 6.71214 # 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 -0.127717 -1.295124 1.666083 2 6 0 0.049723 0.040365 1.720020 3 6 0 1.358139 -1.512663 -0.252557 4 6 0 0.546688 -2.095449 0.651785 5 1 0 -0.776807 -1.819296 2.366299 6 1 0 0.354510 -3.166668 0.647371 7 6 0 0.956501 0.749784 0.799424 8 6 0 1.622500 -0.062043 -0.253885 9 1 0 1.847156 -2.093857 -1.035520 10 1 0 -0.447860 0.652458 2.473376 11 8 0 -1.165399 -0.752843 -1.486289 12 8 0 -1.943167 1.580511 -0.583851 13 16 0 -1.730084 0.187191 -0.599911 14 6 0 1.159784 2.070598 0.938390 15 6 0 2.428447 0.476022 -1.184254 16 1 0 2.656988 1.530239 -1.243548 17 1 0 2.911089 -0.103876 -1.957481 18 1 0 1.816104 2.646347 0.301531 19 1 0 0.674942 2.670954 1.694621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348305 0.000000 3 C 2.436447 2.831061 0.000000 4 C 1.457444 2.439222 1.347564 0.000000 5 H 1.089209 2.135220 3.392702 2.183451 0.000000 6 H 2.184718 3.395369 2.133747 1.088330 2.459676 7 C 2.471492 1.474116 2.527181 2.878384 3.472697 8 C 2.875765 2.525949 1.474511 2.472316 3.963581 9 H 3.440459 3.921564 1.090850 2.130309 4.304990 10 H 2.132438 1.090776 3.921746 3.443591 2.495845 11 O 3.362782 3.519391 2.909926 3.050442 4.016311 12 O 4.077664 3.413426 4.536088 4.608563 4.649996 13 S 3.146358 2.927687 3.542214 3.458450 3.705823 14 C 3.676313 2.442340 3.781197 4.220661 4.573902 15 C 4.218454 3.779277 2.443048 3.677570 5.305522 16 H 4.919676 4.219039 3.453740 4.603397 6.003442 17 H 4.876846 4.661784 2.702424 4.045371 5.936187 18 H 4.601699 3.453021 4.220676 4.921252 5.561332 19 H 4.046585 2.703987 4.664859 4.880836 4.766662 6 7 8 9 10 6 H 0.000000 7 C 3.965364 0.000000 8 C 3.472572 1.487306 0.000000 9 H 2.492196 3.499511 2.188536 0.000000 10 H 4.308575 2.187194 3.497836 5.012155 0.000000 11 O 3.562188 3.461912 3.125445 3.328213 4.262474 12 O 5.415804 3.318378 3.939650 5.298257 3.527586 13 S 4.141209 3.080972 3.379596 4.264924 3.362390 14 C 5.306799 1.343572 2.486722 4.659558 2.636630 15 C 4.574413 2.485267 1.343373 2.638995 4.656451 16 H 5.562186 2.770289 2.141252 3.719297 4.922002 17 H 4.764667 3.485638 2.136457 2.437620 5.611334 18 H 6.003916 2.140973 2.771524 4.925261 3.717262 19 H 5.939465 2.138118 3.487667 5.615263 2.437513 11 12 13 14 15 11 O 0.000000 12 O 2.619896 0.000000 13 S 1.410034 1.409611 0.000000 14 C 4.388321 3.490804 3.776894 0.000000 15 C 3.810126 4.548779 4.209306 2.942414 0.000000 16 H 4.458927 4.647489 4.632973 2.700826 1.080334 17 H 4.154628 5.318629 4.844399 4.022620 1.080326 18 H 4.862114 4.006498 4.408570 1.080663 2.700524 19 H 5.022691 3.637994 4.149471 1.080456 4.022491 16 17 18 19 16 H 0.000000 17 H 1.801277 0.000000 18 H 2.083279 3.723688 0.000000 19 H 3.723248 5.102733 1.800988 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2257021 0.9239094 0.8198167 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8458290309 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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_exo_ircPM6.chk" B after Tr= 0.000452 -0.000149 0.000308 Rot= 1.000000 0.000057 -0.000010 -0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.959577438476E-02 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.45D-06 Max=5.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.75D-08 Max=7.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000566797 -0.000157436 0.000395096 2 6 0.000617568 -0.000157643 0.000447084 3 6 0.000986650 -0.000224232 0.000711940 4 6 0.000785351 -0.000182394 0.000574366 5 1 0.000040507 -0.000011576 0.000026441 6 1 0.000077775 -0.000015774 0.000058755 7 6 0.000497867 -0.000136480 0.000345651 8 6 0.000576704 -0.000155092 0.000382358 9 1 0.000111861 -0.000017856 0.000096582 10 1 0.000051595 -0.000013241 0.000037618 11 8 -0.002095187 0.000372795 -0.001540626 12 8 -0.000579730 0.000298834 0.000074756 13 16 -0.001957175 0.000609240 -0.001787440 14 6 0.000210851 -0.000090302 0.000105467 15 6 0.000111074 -0.000087638 0.000081251 16 1 -0.000027693 -0.000012730 -0.000017810 17 1 0.000011198 -0.000006621 0.000007488 18 1 0.000004041 -0.000005906 -0.000000470 19 1 0.000009950 -0.000005948 0.000001494 ------------------------------------------------------------------- Cartesian Forces: Max 0.002095187 RMS 0.000582918 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.003929805 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 7.01726 # 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 -0.120293 -1.297001 1.671359 2 6 0 0.057522 0.038288 1.725634 3 6 0 1.370421 -1.515512 -0.243532 4 6 0 0.556917 -2.097773 0.659148 5 1 0 -0.770279 -1.821127 2.370730 6 1 0 0.366706 -3.169384 0.656476 7 6 0 0.962728 0.747921 0.803761 8 6 0 1.629538 -0.064061 -0.248871 9 1 0 1.864405 -2.097650 -1.022649 10 1 0 -0.440382 0.650447 2.478697 11 8 0 -1.185277 -0.749449 -1.501201 12 8 0 -1.948797 1.583588 -0.583213 13 16 0 -1.739636 0.190079 -0.608421 14 6 0 1.162685 2.069527 0.939909 15 6 0 2.430203 0.474895 -1.183286 16 1 0 2.653815 1.529945 -1.246341 17 1 0 2.913077 -0.105043 -1.956327 18 1 0 1.817241 2.645673 0.301607 19 1 0 0.676704 2.670173 1.695181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348169 0.000000 3 C 2.436551 2.831186 0.000000 4 C 1.457539 2.439168 1.347460 0.000000 5 H 1.089179 2.135141 3.392693 2.183459 0.000000 6 H 2.184714 3.395270 2.133718 1.088365 2.459512 7 C 2.471308 1.474051 2.527087 2.878119 3.472566 8 C 2.875644 2.525941 1.474409 2.472043 3.963422 9 H 3.440602 3.921749 1.090838 2.130250 4.305002 10 H 2.132323 1.090756 3.921851 3.443555 2.495830 11 O 3.391038 3.546484 2.949607 3.085503 4.038882 12 O 4.089537 3.426959 4.553792 4.623254 4.659052 13 S 3.167187 2.949684 3.565760 3.480683 3.722894 14 C 3.676215 2.442270 3.781031 4.220447 4.573925 15 C 4.218250 3.779160 2.442948 3.677279 5.305264 16 H 4.919376 4.218816 3.453626 4.603065 6.003108 17 H 4.876700 4.661714 2.702384 4.045142 5.935948 18 H 4.601623 3.452958 4.220461 4.921029 5.561370 19 H 4.046509 2.703910 4.664741 4.880678 4.766750 6 7 8 9 10 6 H 0.000000 7 C 3.965125 0.000000 8 C 3.472381 1.487274 0.000000 9 H 2.492223 3.499438 2.188465 0.000000 10 H 4.308479 2.187150 3.497815 5.012334 0.000000 11 O 3.594482 3.488394 3.156149 3.368563 4.284176 12 O 5.430389 3.331519 3.953608 5.318376 3.538554 13 S 4.162047 3.099713 3.397823 4.288869 3.380872 14 C 5.306610 1.343563 2.486634 4.659336 2.636565 15 C 4.574223 2.485232 1.343380 2.638924 4.656306 16 H 5.561949 2.770244 2.141248 3.719227 4.921735 17 H 4.764549 3.485613 2.136483 2.437611 5.611229 18 H 6.003739 2.140984 2.771447 4.924936 3.717191 19 H 5.939312 2.138104 3.487587 5.615101 2.437431 11 12 13 14 15 11 O 0.000000 12 O 2.620826 0.000000 13 S 1.409640 1.409344 0.000000 14 C 4.406651 3.498194 3.788551 0.000000 15 C 3.830376 4.556855 4.218903 2.942348 0.000000 16 H 4.472049 4.650447 4.637305 2.700798 1.080328 17 H 4.173596 5.326795 4.853008 4.022539 1.080319 18 H 4.877713 4.011730 4.416952 1.080656 2.700538 19 H 5.037623 3.642115 4.158863 1.080457 4.022383 16 17 18 19 16 H 0.000000 17 H 1.801245 0.000000 18 H 2.083470 3.723649 0.000000 19 H 3.723122 5.102617 1.800964 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2238067 0.9151142 0.8136268 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.3639928868 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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_exo_ircPM6.chk" B after Tr= 0.000477 -0.000153 0.000326 Rot= 1.000000 0.000055 -0.000010 -0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.990416920956E-02 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.36D-06 Max=4.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.31D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.67D-08 Max=6.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.16D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.11D-09 Max=2.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000553021 -0.000148758 0.000387156 2 6 0.000552335 -0.000139976 0.000396392 3 6 0.000871242 -0.000194482 0.000626394 4 6 0.000743095 -0.000170244 0.000546204 5 1 0.000041877 -0.000011470 0.000028294 6 1 0.000075042 -0.000014392 0.000056734 7 6 0.000448054 -0.000122822 0.000308343 8 6 0.000512963 -0.000138320 0.000339316 9 1 0.000096589 -0.000015426 0.000082059 10 1 0.000044047 -0.000011442 0.000031724 11 8 -0.001913381 0.000357874 -0.001406008 12 8 -0.000537387 0.000264635 0.000047600 13 16 -0.001849866 0.000549348 -0.001655748 14 6 0.000220881 -0.000086610 0.000118503 15 6 0.000128580 -0.000087001 0.000090696 16 1 -0.000020269 -0.000012098 -0.000013141 17 1 0.000012894 -0.000006889 0.000008678 18 1 0.000007742 -0.000005913 0.000002481 19 1 0.000012542 -0.000006015 0.000004324 ------------------------------------------------------------------- Cartesian Forces: Max 0.001913381 RMS 0.000537443 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 = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.003707355 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 7.32238 # 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 -0.112429 -1.298933 1.676964 2 6 0 0.065170 0.036268 1.731102 3 6 0 1.382225 -1.518224 -0.234877 4 6 0 0.567418 -2.100114 0.666733 5 1 0 -0.762972 -1.823061 2.375772 6 1 0 0.379407 -3.172149 0.665977 7 6 0 0.968861 0.746114 0.808000 8 6 0 1.636385 -0.066010 -0.244029 9 1 0 1.880537 -2.101162 -1.010615 10 1 0 -0.433333 0.648540 2.483647 11 8 0 -1.205010 -0.745919 -1.516028 12 8 0 -1.954493 1.586590 -0.582799 13 16 0 -1.749473 0.192910 -0.617013 14 6 0 1.165943 2.068391 0.941708 15 6 0 2.432291 0.473683 -1.182084 16 1 0 2.651400 1.529460 -1.248589 17 1 0 2.915452 -0.106326 -1.954884 18 1 0 1.818951 2.644877 0.302141 19 1 0 0.679024 2.669272 1.696186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348049 0.000000 3 C 2.436640 2.831282 0.000000 4 C 1.457617 2.439111 1.347370 0.000000 5 H 1.089151 2.135070 3.392681 2.183463 0.000000 6 H 2.184705 3.395170 2.133694 1.088397 2.459363 7 C 2.471134 1.473993 2.526991 2.877868 3.472436 8 C 2.875528 2.525930 1.474316 2.471792 3.963269 9 H 3.440722 3.921885 1.090826 2.130206 4.305008 10 H 2.132222 1.090736 3.921925 3.443513 2.495819 11 O 3.419760 3.573377 2.988576 3.120863 4.062233 12 O 4.101948 3.440447 4.571061 4.638227 4.668895 13 S 3.188705 2.971718 3.589086 3.503419 3.740867 14 C 3.676099 2.442205 3.780864 4.220222 4.573910 15 C 4.218048 3.779054 2.442854 3.676997 5.305005 16 H 4.919087 4.218621 3.453519 4.602743 6.002776 17 H 4.876545 4.661645 2.702345 4.044914 5.935703 18 H 4.601522 3.452900 4.220252 4.920793 5.561362 19 H 4.046408 2.703839 4.664613 4.880499 4.766786 6 7 8 9 10 6 H 0.000000 7 C 3.964897 0.000000 8 C 3.472205 1.487245 0.000000 9 H 2.492261 3.499356 2.188404 0.000000 10 H 4.308380 2.187113 3.497790 5.012457 0.000000 11 O 3.627412 3.514680 3.186501 3.407746 4.305508 12 O 5.445377 3.344655 3.967399 5.337602 3.549219 13 S 4.183517 3.118659 3.416166 4.312153 3.399105 14 C 5.306404 1.343554 2.486554 4.659118 2.636520 15 C 4.574031 2.485212 1.343385 2.638875 4.656175 16 H 5.561712 2.770221 2.141243 3.719178 4.921502 17 H 4.764421 3.485598 2.136507 2.437635 5.611127 18 H 6.003537 2.140992 2.771378 4.924633 3.717138 19 H 5.939133 2.138088 3.487512 5.614931 2.437373 11 12 13 14 15 11 O 0.000000 12 O 2.621686 0.000000 13 S 1.409278 1.409095 0.000000 14 C 4.425181 3.506191 3.800881 0.000000 15 C 3.850833 4.565258 4.229101 2.942316 0.000000 16 H 4.485618 4.654115 4.642514 2.700820 1.080323 17 H 4.192837 5.335254 4.862197 4.022489 1.080312 18 H 4.893626 4.017707 4.426131 1.080649 2.700591 19 H 5.052863 3.647106 4.169035 1.080456 4.022312 16 17 18 19 16 H 0.000000 17 H 1.801214 0.000000 18 H 2.083720 3.723653 0.000000 19 H 3.723054 5.102535 1.800942 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2219788 0.9063123 0.8073950 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8840684162 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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_exo_ircPM6.chk" B after Tr= 0.000498 -0.000156 0.000343 Rot= 1.000000 0.000052 -0.000009 -0.000045 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101872501025E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.25D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.27D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=3.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.58D-08 Max=6.78D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.14D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=2.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000535110 -0.000139323 0.000377035 2 6 0.000500470 -0.000125544 0.000357331 3 6 0.000768558 -0.000169162 0.000551224 4 6 0.000696370 -0.000157476 0.000514147 5 1 0.000042425 -0.000011143 0.000029447 6 1 0.000071234 -0.000012904 0.000053868 7 6 0.000406236 -0.000110882 0.000277856 8 6 0.000457560 -0.000123636 0.000302429 9 1 0.000083301 -0.000013412 0.000069558 10 1 0.000038633 -0.000010106 0.000027515 11 8 -0.001741070 0.000341103 -0.001280771 12 8 -0.000499163 0.000233421 0.000022945 13 16 -0.001748883 0.000495596 -0.001536369 14 6 0.000225379 -0.000082143 0.000126298 15 6 0.000139719 -0.000084504 0.000096606 16 1 -0.000014236 -0.000011287 -0.000009309 17 1 0.000013803 -0.000006881 0.000009324 18 1 0.000010111 -0.000005797 0.000004426 19 1 0.000014443 -0.000005917 0.000006441 ------------------------------------------------------------------- Cartesian Forces: Max 0.001748883 RMS 0.000495638 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 = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003519671 at pt 71 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 = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 7.62750 # 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 -0.104164 -1.300911 1.682885 2 6 0 0.072768 0.034291 1.736519 3 6 0 1.393555 -1.520806 -0.226584 4 6 0 0.578089 -2.102454 0.674471 5 1 0 -0.754952 -1.825081 2.381390 6 1 0 0.392426 -3.174927 0.675742 7 6 0 0.974946 0.744351 0.812184 8 6 0 1.643063 -0.067896 -0.239333 9 1 0 1.895601 -2.104418 -0.999386 10 1 0 -0.426500 0.646706 2.488410 11 8 0 -1.224531 -0.742266 -1.530738 12 8 0 -1.960264 1.589512 -0.582624 13 16 0 -1.759600 0.195680 -0.625703 14 6 0 1.169521 2.067204 0.943752 15 6 0 2.434672 0.472406 -1.180674 16 1 0 2.649682 1.528818 -1.250327 17 1 0 2.918132 -0.107689 -1.953211 18 1 0 1.821118 2.643990 0.303030 19 1 0 0.681861 2.668276 1.697597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347941 0.000000 3 C 2.436717 2.831356 0.000000 4 C 1.457683 2.439052 1.347293 0.000000 5 H 1.089123 2.135005 3.392668 2.183462 0.000000 6 H 2.184691 3.395071 2.133675 1.088426 2.459227 7 C 2.470970 1.473941 2.526897 2.877631 3.472310 8 C 2.875422 2.525917 1.474233 2.471565 3.963126 9 H 3.440823 3.921986 1.090815 2.130174 4.305010 10 H 2.132131 1.090716 3.921976 3.443466 2.495809 11 O 3.448866 3.600138 3.026768 3.156343 4.086287 12 O 4.114873 3.454035 4.587913 4.653401 4.679487 13 S 3.210892 2.993946 3.612203 3.526566 3.759708 14 C 3.675974 2.442147 3.780700 4.219994 4.573870 15 C 4.217856 3.778961 2.442766 3.676734 5.304758 16 H 4.918817 4.218452 3.453420 4.602443 6.002461 17 H 4.876397 4.661584 2.702309 4.044701 5.935466 18 H 4.601407 3.452846 4.220050 4.920551 5.561323 19 H 4.046294 2.703772 4.664481 4.880310 4.766788 6 7 8 9 10 6 H 0.000000 7 C 3.964680 0.000000 8 C 3.472045 1.487217 0.000000 9 H 2.492304 3.499269 2.188351 0.000000 10 H 4.308281 2.187080 3.497761 5.012540 0.000000 11 O 3.660730 3.540764 3.216458 3.445725 4.326621 12 O 5.460633 3.357863 3.981058 5.355979 3.559855 13 S 4.205469 3.137881 3.434657 4.334811 3.417350 14 C 5.306189 1.343544 2.486480 4.658906 2.636488 15 C 4.573848 2.485204 1.343389 2.638842 4.656057 16 H 5.561489 2.770213 2.141235 3.719141 4.921298 17 H 4.764298 3.485593 2.136531 2.437679 5.611032 18 H 6.003321 2.140998 2.771315 4.924349 3.717098 19 H 5.938938 2.138069 3.487441 5.614757 2.437334 11 12 13 14 15 11 O 0.000000 12 O 2.622481 0.000000 13 S 1.408946 1.408861 0.000000 14 C 4.443839 3.514765 3.813862 0.000000 15 C 3.871401 4.573954 4.239869 2.942307 0.000000 16 H 4.499553 4.658445 4.648567 2.700874 1.080318 17 H 4.212224 5.343946 4.871908 4.022462 1.080305 18 H 4.909726 4.024321 4.436023 1.080641 2.700667 19 H 5.068360 3.652939 4.179974 1.080454 4.022267 16 17 18 19 16 H 0.000000 17 H 1.801185 0.000000 18 H 2.083997 3.723681 0.000000 19 H 3.723028 5.102479 1.800920 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2202077 0.8975141 0.8011304 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4062247468 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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_exo_ircPM6.chk" B after Tr= 0.000516 -0.000157 0.000357 Rot= 1.000000 0.000050 -0.000010 -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) = -0.104471733825E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=8.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=4.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=3.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.50D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.13D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.05D-09 Max=2.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000514356 -0.000129514 0.000365371 2 6 0.000459808 -0.000113622 0.000327882 3 6 0.000677205 -0.000147553 0.000485241 4 6 0.000646929 -0.000144423 0.000479586 5 1 0.000042336 -0.000010648 0.000030037 6 1 0.000066645 -0.000011429 0.000050388 7 6 0.000371270 -0.000100351 0.000253180 8 6 0.000409466 -0.000110702 0.000270926 9 1 0.000071721 -0.000011739 0.000058843 10 1 0.000034944 -0.000009098 0.000024731 11 8 -0.001579250 0.000323081 -0.001165590 12 8 -0.000464553 0.000204996 0.000000740 13 16 -0.001653533 0.000447320 -0.001427879 14 6 0.000225272 -0.000077148 0.000129920 15 6 0.000145588 -0.000080814 0.000099745 16 1 -0.000009388 -0.000010387 -0.000006184 17 1 0.000014059 -0.000006691 0.000009534 18 1 0.000011384 -0.000005576 0.000005562 19 1 0.000015741 -0.000005702 0.000007967 ------------------------------------------------------------------- Cartesian Forces: Max 0.001653533 RMS 0.000457263 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 90 Maximum DWI gradient std dev = 0.003362457 at pt 71 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 = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 7.93263 # 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 -0.095534 -1.302921 1.689110 2 6 0 0.080421 0.032343 1.741979 3 6 0 1.404417 -1.523265 -0.218640 4 6 0 0.588838 -2.104776 0.682301 5 1 0 -0.746278 -1.827169 2.387557 6 1 0 0.405580 -3.177684 0.685640 7 6 0 0.981028 0.742626 0.816360 8 6 0 1.649593 -0.069727 -0.234756 9 1 0 1.909631 -2.107438 -0.988936 10 1 0 -0.419668 0.644911 2.493168 11 8 0 -1.243780 -0.738504 -1.545315 12 8 0 -1.966121 1.592348 -0.582702 13 16 0 -1.770019 0.198387 -0.634505 14 6 0 1.173378 2.065983 0.946008 15 6 0 2.437305 0.471081 -1.179076 16 1 0 2.648603 1.528044 -1.251590 17 1 0 2.921039 -0.109107 -1.951361 18 1 0 1.823624 2.643043 0.304174 19 1 0 0.685173 2.667208 1.699373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347844 0.000000 3 C 2.436784 2.831415 0.000000 4 C 1.457738 2.438992 1.347227 0.000000 5 H 1.089097 2.134944 3.392655 2.183460 0.000000 6 H 2.184675 3.394975 2.133659 1.088451 2.459103 7 C 2.470817 1.473895 2.526805 2.877409 3.472188 8 C 2.875325 2.525905 1.474158 2.471360 3.962994 9 H 3.440911 3.922062 1.090805 2.130149 4.305010 10 H 2.132046 1.090695 3.922012 3.443415 2.495798 11 O 3.478296 3.626846 3.064125 3.191780 4.110983 12 O 4.128294 3.467865 4.604358 4.668702 4.690795 13 S 3.233731 3.016517 3.635116 3.550035 3.779389 14 C 3.675847 2.442093 3.780540 4.219770 4.573814 15 C 4.217683 3.778882 2.442685 3.676492 5.304528 16 H 4.918574 4.218309 3.453327 4.602168 6.002171 17 H 4.876262 4.661532 2.702278 4.044507 5.935247 18 H 4.601287 3.452795 4.219857 4.920311 5.561265 19 H 4.046174 2.703711 4.664349 4.880117 4.766767 6 7 8 9 10 6 H 0.000000 7 C 3.964474 0.000000 8 C 3.471900 1.487192 0.000000 9 H 2.492348 3.499180 2.188304 0.000000 10 H 4.308181 2.187050 3.497731 5.012595 0.000000 11 O 3.694204 3.566654 3.245988 3.482462 4.347683 12 O 5.476026 3.371215 3.994615 5.373537 3.570733 13 S 4.227750 3.157445 3.453321 4.356865 3.435866 14 C 5.305972 1.343533 2.486411 4.658703 2.636465 15 C 4.573681 2.485204 1.343393 2.638817 4.655952 16 H 5.561285 2.770217 2.141226 3.719112 4.921121 17 H 4.764186 3.485594 2.136553 2.437731 5.610946 18 H 6.003101 2.141002 2.771255 4.924084 3.717067 19 H 5.938736 2.138050 3.487373 5.614583 2.437307 11 12 13 14 15 11 O 0.000000 12 O 2.623218 0.000000 13 S 1.408640 1.408640 0.000000 14 C 4.462565 3.523881 3.827469 0.000000 15 C 3.891994 4.582910 4.251175 2.942312 0.000000 16 H 4.513775 4.663392 4.655427 2.700944 1.080313 17 H 4.231635 5.352804 4.882078 4.022447 1.080297 18 H 4.925895 4.031460 4.446541 1.080633 2.700751 19 H 5.084067 3.659583 4.191662 1.080452 4.022239 16 17 18 19 16 H 0.000000 17 H 1.801157 0.000000 18 H 2.084278 3.723720 0.000000 19 H 3.723028 5.102439 1.800898 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2184827 0.8887289 0.7948425 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9305650758 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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_exo_ircPM6.chk" B after Tr= 0.000531 -0.000157 0.000370 Rot= 1.000000 0.000047 -0.000011 -0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106859396316E-01 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.28D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.42D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.12D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=2.46D-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 0.000491957 -0.000119700 0.000352833 2 6 0.000428264 -0.000103575 0.000306138 3 6 0.000595815 -0.000129023 0.000427272 4 6 0.000596376 -0.000131409 0.000443857 5 1 0.000041797 -0.000010040 0.000030207 6 1 0.000061556 -0.000010055 0.000046527 7 6 0.000341988 -0.000090987 0.000233315 8 6 0.000367616 -0.000099234 0.000244027 9 1 0.000061589 -0.000010341 0.000049661 10 1 0.000032589 -0.000008306 0.000023095 11 8 -0.001428746 0.000304367 -0.001060795 12 8 -0.000433122 0.000179154 -0.000019043 13 16 -0.001563149 0.000403911 -0.001329133 14 6 0.000221538 -0.000071806 0.000130365 15 6 0.000147308 -0.000076419 0.000100809 16 1 -0.000005516 -0.000009452 -0.000003642 17 1 0.000013807 -0.000006392 0.000009419 18 1 0.000011792 -0.000005286 0.000006075 19 1 0.000016543 -0.000005408 0.000009013 ------------------------------------------------------------------- Cartesian Forces: Max 0.001563149 RMS 0.000422115 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 = 0.000000035 at pt 33 Maximum DWI gradient std dev = 0.003231312 at pt 71 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 = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 8.23776 # 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 -0.086565 -1.304952 1.695634 2 6 0 0.088224 0.030413 1.747572 3 6 0 1.414806 -1.525606 -0.211040 4 6 0 0.599574 -2.107063 0.690165 5 1 0 -0.736995 -1.829308 2.394252 6 1 0 0.418702 -3.180390 0.695552 7 6 0 0.987150 0.740931 0.820568 8 6 0 1.655991 -0.071508 -0.230272 9 1 0 1.922649 -2.110239 -0.979242 10 1 0 -0.412639 0.643129 2.498093 11 8 0 -1.262708 -0.734648 -1.559749 12 8 0 -1.972069 1.595093 -0.583047 13 16 0 -1.780725 0.201026 -0.643432 14 6 0 1.177474 2.064743 0.948444 15 6 0 2.440150 0.469722 -1.177309 16 1 0 2.648115 1.527161 -1.252402 17 1 0 2.924095 -0.110557 -1.949382 18 1 0 1.826355 2.642066 0.305481 19 1 0 0.688918 2.666087 1.701481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347756 0.000000 3 C 2.436844 2.831462 0.000000 4 C 1.457785 2.438932 1.347169 0.000000 5 H 1.089071 2.134887 3.392643 2.183455 0.000000 6 H 2.184657 3.394880 2.133645 1.088474 2.458992 7 C 2.470676 1.473852 2.526717 2.877201 3.472072 8 C 2.875239 2.525895 1.474091 2.471175 3.962874 9 H 3.440987 3.922119 1.090795 2.130131 4.305008 10 H 2.131967 1.090673 3.922037 3.443361 2.495784 11 O 3.508002 3.653588 3.100598 3.227031 4.136276 12 O 4.142194 3.482070 4.620397 4.684055 4.702790 13 S 3.257204 3.039569 3.657819 3.573735 3.799888 14 C 3.675722 2.442042 3.780389 4.219554 4.573750 15 C 4.217530 3.778819 2.442610 3.676275 5.304323 16 H 4.918360 4.218192 3.453242 4.601920 6.001912 17 H 4.876146 4.661492 2.702249 4.044335 5.935052 18 H 4.601168 3.452747 4.219676 4.920081 5.561198 19 H 4.046055 2.703653 4.664220 4.879928 4.766732 6 7 8 9 10 6 H 0.000000 7 C 3.964280 0.000000 8 C 3.471769 1.487168 0.000000 9 H 2.492391 3.499092 2.188261 0.000000 10 H 4.308083 2.187022 3.497701 5.012631 0.000000 11 O 3.727623 3.592367 3.275068 3.517916 4.368864 12 O 5.491433 3.384775 4.008095 5.390295 3.582105 13 S 4.250215 3.177408 3.472174 4.378321 3.454894 14 C 5.305761 1.343523 2.486346 4.658512 2.636448 15 C 4.573530 2.485212 1.343396 2.638794 4.655863 16 H 5.561101 2.770229 2.141215 3.719086 4.920970 17 H 4.764089 3.485601 2.136575 2.437785 5.610871 18 H 6.002886 2.141004 2.771198 4.923839 3.717041 19 H 5.938535 2.138031 3.487309 5.614415 2.437289 11 12 13 14 15 11 O 0.000000 12 O 2.623897 0.000000 13 S 1.408356 1.408432 0.000000 14 C 4.481307 3.533505 3.841673 0.000000 15 C 3.912534 4.592090 4.262982 2.942324 0.000000 16 H 4.528220 4.668914 4.663058 2.701019 1.080308 17 H 4.250955 5.361767 4.892640 4.022439 1.080289 18 H 4.942023 4.039018 4.457594 1.080625 2.700831 19 H 5.099948 3.667008 4.204079 1.080448 4.022222 16 17 18 19 16 H 0.000000 17 H 1.801130 0.000000 18 H 2.084539 3.723758 0.000000 19 H 3.723041 5.102409 1.800877 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2167929 0.8799660 0.7885405 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4571742181 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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_exo_ircPM6.chk" B after Tr= 0.000543 -0.000157 0.000381 Rot= 1.000000 0.000044 -0.000013 -0.000035 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109054276064E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=4.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.26D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=3.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.35D-08 Max=6.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.11D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.99D-09 Max=2.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000468951 -0.000110177 0.000340021 2 6 0.000403923 -0.000094902 0.000290383 3 6 0.000523103 -0.000113043 0.000376218 4 6 0.000546083 -0.000118724 0.000408140 5 1 0.000040965 -0.000009369 0.000030079 6 1 0.000056216 -0.000008836 0.000042492 7 6 0.000317288 -0.000082589 0.000217318 8 6 0.000330992 -0.000088982 0.000220995 9 1 0.000052677 -0.000009158 0.000041775 10 1 0.000031231 -0.000007649 0.000022344 11 8 -0.001290118 0.000285448 -0.000966372 12 8 -0.000404509 0.000155696 -0.000036412 13 16 -0.001477102 0.000364815 -0.001239228 14 6 0.000215099 -0.000066299 0.000128494 15 6 0.000145922 -0.000071672 0.000100408 16 1 -0.000002421 -0.000008516 -0.000001562 17 1 0.000013190 -0.000006032 0.000009077 18 1 0.000011537 -0.000004950 0.000006128 19 1 0.000016973 -0.000005063 0.000009699 ------------------------------------------------------------------- Cartesian Forces: Max 0.001477102 RMS 0.000390009 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 = 0.000000035 at pt 35 Maximum DWI gradient std dev = 0.003125426 at pt 71 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 = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 8.54289 # 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 -0.077280 -1.306993 1.702454 2 6 0 0.096264 0.028492 1.753380 3 6 0 1.424709 -1.527834 -0.203781 4 6 0 0.610217 -2.109299 0.698011 5 1 0 -0.727138 -1.831484 2.401464 6 1 0 0.431641 -3.183019 0.705372 7 6 0 0.993345 0.739264 0.824847 8 6 0 1.662268 -0.073240 -0.225860 9 1 0 1.934658 -2.112834 -0.970294 10 1 0 -0.405230 0.641337 2.503342 11 8 0 -1.281272 -0.730713 -1.574044 12 8 0 -1.978114 1.597737 -0.583666 13 16 0 -1.791709 0.203592 -0.652492 14 6 0 1.181771 2.063499 0.951035 15 6 0 2.443174 0.468340 -1.175387 16 1 0 2.648176 1.526187 -1.252785 17 1 0 2.927229 -0.112022 -1.947317 18 1 0 1.829206 2.641086 0.306866 19 1 0 0.693059 2.664933 1.703892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347676 0.000000 3 C 2.436899 2.831501 0.000000 4 C 1.457824 2.438872 1.347119 0.000000 5 H 1.089046 2.134833 3.392632 2.183449 0.000000 6 H 2.184638 3.394789 2.133632 1.088494 2.458890 7 C 2.470546 1.473813 2.526634 2.877009 3.471963 8 C 2.875165 2.525888 1.474030 2.471009 3.962767 9 H 3.441054 3.922163 1.090786 2.130117 4.305005 10 H 2.131892 1.090651 3.922053 3.443305 2.495765 11 O 3.537957 3.680455 3.136137 3.261972 4.162142 12 O 4.156558 3.496765 4.636023 4.699390 4.715453 13 S 3.281297 3.063221 3.680288 3.597578 3.821190 14 C 3.675603 2.441995 3.780250 4.219353 4.573682 15 C 4.217400 3.778774 2.442539 3.676082 5.304143 16 H 4.918177 4.218101 3.453162 4.601700 6.001686 17 H 4.876050 4.661467 2.702223 4.044184 5.934884 18 H 4.601053 3.452701 4.219511 4.919867 5.561126 19 H 4.045939 2.703597 4.664099 4.879749 4.766690 6 7 8 9 10 6 H 0.000000 7 C 3.964099 0.000000 8 C 3.471652 1.487147 0.000000 9 H 2.492431 3.499008 2.188223 0.000000 10 H 4.307986 2.186995 3.497673 5.012652 0.000000 11 O 3.760800 3.617927 3.303680 3.552038 4.390336 12 O 5.506738 3.398596 4.021514 5.406256 3.594202 13 S 4.272729 3.197812 3.491219 4.399163 3.474657 14 C 5.305563 1.343513 2.486285 4.658337 2.636432 15 C 4.573395 2.485224 1.343400 2.638771 4.655790 16 H 5.560938 2.770248 2.141204 3.719057 4.920848 17 H 4.764006 3.485612 2.136596 2.437832 5.610812 18 H 6.002683 2.141004 2.771143 4.923618 3.717017 19 H 5.938343 2.138012 3.487249 5.614258 2.437274 11 12 13 14 15 11 O 0.000000 12 O 2.624522 0.000000 13 S 1.408094 1.408235 0.000000 14 C 4.500025 3.543602 3.856441 0.000000 15 C 3.932957 4.601463 4.275248 2.942336 0.000000 16 H 4.542837 4.674976 4.671423 2.701087 1.080304 17 H 4.270081 5.370774 4.903526 4.022432 1.080280 18 H 4.958017 4.046889 4.469091 1.080617 2.700899 19 H 5.115981 3.675187 4.217206 1.080442 4.022210 16 17 18 19 16 H 0.000000 17 H 1.801103 0.000000 18 H 2.084760 3.723789 0.000000 19 H 3.723059 5.102384 1.800856 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2151276 0.8712351 0.7822345 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.9861612376 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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_exo_ircPM6.chk" B after Tr= 0.000553 -0.000155 0.000391 Rot= 1.000000 0.000041 -0.000016 -0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111074101055E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.27D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.09D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=2.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000446198 -0.000101164 0.000327463 2 6 0.000385063 -0.000087221 0.000279077 3 6 0.000457933 -0.000099174 0.000331117 4 6 0.000497153 -0.000106579 0.000373386 5 1 0.000039980 -0.000008675 0.000029756 6 1 0.000050825 -0.000007785 0.000038444 7 6 0.000296163 -0.000074999 0.000204338 8 6 0.000298672 -0.000079766 0.000201171 9 1 0.000044781 -0.000008146 0.000034979 10 1 0.000030597 -0.000007074 0.000022224 11 8 -0.001163642 0.000266747 -0.000882041 12 8 -0.000378416 0.000134423 -0.000051423 13 16 -0.001394789 0.000329534 -0.001157313 14 6 0.000206800 -0.000060777 0.000125048 15 6 0.000142365 -0.000066805 0.000099034 16 1 0.000000061 -0.000007602 0.000000149 17 1 0.000012326 -0.000005643 0.000008599 18 1 0.000010810 -0.000004605 0.000005883 19 1 0.000017119 -0.000004690 0.000010107 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394789 RMS 0.000360752 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 = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.003048456 at pt 71 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 = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 8.84802 # 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 -0.067692 -1.309034 1.709574 2 6 0 0.104616 0.026574 1.759476 3 6 0 1.434108 -1.529947 -0.196866 4 6 0 0.620693 -2.111471 0.705796 5 1 0 -0.716726 -1.833682 2.409194 6 1 0 0.444262 -3.185549 0.715011 7 6 0 0.999640 0.737622 0.829228 8 6 0 1.668428 -0.074924 -0.221505 9 1 0 1.945642 -2.115231 -0.962091 10 1 0 -0.397284 0.639517 2.509054 11 8 0 -1.299443 -0.726711 -1.588208 12 8 0 -1.984258 1.600274 -0.584567 13 16 0 -1.802950 0.206078 -0.661693 14 6 0 1.186233 2.062265 0.953758 15 6 0 2.446345 0.466946 -1.173322 16 1 0 2.648757 1.525137 -1.252750 17 1 0 2.930379 -0.113486 -1.945200 18 1 0 1.832083 2.640128 0.308258 19 1 0 0.697564 2.663763 1.706582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347602 0.000000 3 C 2.436948 2.831533 0.000000 4 C 1.457858 2.438814 1.347075 0.000000 5 H 1.089022 2.134781 3.392622 2.183443 0.000000 6 H 2.184619 3.394702 2.133619 1.088511 2.458799 7 C 2.470427 1.473777 2.526559 2.876833 3.471860 8 C 2.875101 2.525885 1.473976 2.470862 3.962672 9 H 3.441114 3.922198 1.090777 2.130106 4.305001 10 H 2.131819 1.090628 3.922062 3.443247 2.495742 11 O 3.568147 3.707534 3.170697 3.296504 4.188576 12 O 4.171376 3.512045 4.651216 4.714643 4.728773 13 S 3.305993 3.087570 3.702484 3.621479 3.843287 14 C 3.675493 2.441949 3.780127 4.219169 4.573615 15 C 4.217295 3.778746 2.442473 3.675911 5.303992 16 H 4.918027 4.218039 3.453086 4.601507 6.001498 17 H 4.875976 4.661457 2.702196 4.044054 5.934745 18 H 4.600947 3.452657 4.219367 4.919674 5.561055 19 H 4.045830 2.703544 4.663991 4.879584 4.766643 6 7 8 9 10 6 H 0.000000 7 C 3.963933 0.000000 8 C 3.471546 1.487128 0.000000 9 H 2.492467 3.498931 2.188188 0.000000 10 H 4.307890 2.186970 3.497649 5.012663 0.000000 11 O 3.793574 3.643358 3.331811 3.584772 4.412258 12 O 5.521839 3.412716 4.034875 5.421403 3.607219 13 S 4.295161 3.218679 3.510440 4.419350 3.495340 14 C 5.305381 1.343504 2.486228 4.658181 2.636416 15 C 4.573277 2.485242 1.343404 2.638743 4.655738 16 H 5.560796 2.770271 2.141193 3.719024 4.920758 17 H 4.763935 3.485626 2.136617 2.437867 5.610770 18 H 6.002500 2.141004 2.771090 4.923426 3.716992 19 H 5.938167 2.137994 3.487191 5.614116 2.437258 11 12 13 14 15 11 O 0.000000 12 O 2.625095 0.000000 13 S 1.407851 1.408049 0.000000 14 C 4.518690 3.554137 3.871734 0.000000 15 C 3.953211 4.610998 4.287927 2.942344 0.000000 16 H 4.557591 4.681553 4.680487 2.701140 1.080300 17 H 4.288926 5.379772 4.914663 4.022424 1.080272 18 H 4.973795 4.054983 4.480944 1.080610 2.700947 19 H 5.132153 3.684093 4.231017 1.080436 4.022199 16 17 18 19 16 H 0.000000 17 H 1.801079 0.000000 18 H 2.084923 3.723804 0.000000 19 H 3.723072 5.102361 1.800834 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2134769 0.8625469 0.7759353 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5176901296 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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_exo_ircPM6.chk" B after Tr= 0.000559 -0.000152 0.000400 Rot= 1.000000 0.000038 -0.000019 -0.000029 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112935551160E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.49D-07 Max=2.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.08D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.94D-09 Max=2.40D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000424279 -0.000092778 0.000315464 2 6 0.000370255 -0.000080281 0.000270955 3 6 0.000399308 -0.000087064 0.000291134 4 6 0.000450417 -0.000095112 0.000340322 5 1 0.000038957 -0.000007985 0.000029317 6 1 0.000045551 -0.000006900 0.000034526 7 6 0.000277767 -0.000068096 0.000193650 8 6 0.000269891 -0.000071445 0.000183976 9 1 0.000037736 -0.000007260 0.000029109 10 1 0.000030460 -0.000006562 0.000022501 11 8 -0.001049282 0.000248601 -0.000807246 12 8 -0.000354588 0.000115174 -0.000064152 13 16 -0.001315675 0.000297608 -0.001082632 14 6 0.000197320 -0.000055364 0.000120604 15 6 0.000137396 -0.000061982 0.000097078 16 1 0.000002070 -0.000006726 0.000001571 17 1 0.000011320 -0.000005240 0.000008055 18 1 0.000009752 -0.000004279 0.000005462 19 1 0.000017065 -0.000004307 0.000010307 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315675 RMS 0.000334139 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 = 0.000000030 at pt 47 Maximum DWI gradient std dev = 0.003007182 at pt 71 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 = 0.30513 NET REACTION COORDINATE UP TO THIS POINT = 9.15314 # 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 -0.057814 -1.311067 1.716999 2 6 0 0.113338 0.024658 1.765919 3 6 0 1.442973 -1.531946 -0.190300 4 6 0 0.630940 -2.113568 0.713483 5 1 0 -0.705767 -1.835892 2.417450 6 1 0 0.456453 -3.187963 0.724394 7 6 0 1.006052 0.736008 0.833736 8 6 0 1.674466 -0.076560 -0.217194 9 1 0 1.955572 -2.117437 -0.954644 10 1 0 -0.388672 0.637657 2.515344 11 8 0 -1.317201 -0.722658 -1.602255 12 8 0 -1.990500 1.602692 -0.585749 13 16 0 -1.814418 0.208480 -0.671034 14 6 0 1.190828 2.061053 0.956592 15 6 0 2.449636 0.465549 -1.171120 16 1 0 2.649836 1.524023 -1.252301 17 1 0 2.933492 -0.114938 -1.943056 18 1 0 1.834901 2.639211 0.309595 19 1 0 0.702403 2.662590 1.709533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347534 0.000000 3 C 2.436994 2.831561 0.000000 4 C 1.457887 2.438758 1.347036 0.000000 5 H 1.088998 2.134730 3.392614 2.183436 0.000000 6 H 2.184600 3.394619 2.133608 1.088527 2.458717 7 C 2.470320 1.473744 2.526492 2.876674 3.471764 8 C 2.875049 2.525887 1.473927 2.470731 3.962589 9 H 3.441167 3.922226 1.090770 2.130097 4.304998 10 H 2.131747 1.090605 3.922067 3.443189 2.495712 11 O 3.598573 3.734906 3.204236 3.330545 4.215586 12 O 4.186636 3.527984 4.665949 4.729751 4.742743 13 S 3.331274 3.112680 3.724351 3.645350 3.866174 14 C 3.675393 2.441904 3.780023 4.219008 4.573550 15 C 4.217214 3.778739 2.442409 3.675762 5.303870 16 H 4.917911 4.218006 3.453015 4.601339 6.001348 17 H 4.875924 4.661464 2.702168 4.043942 5.934636 18 H 4.600853 3.452614 4.219247 4.919507 5.560989 19 H 4.045731 2.703491 4.663897 4.879437 4.766596 6 7 8 9 10 6 H 0.000000 7 C 3.963782 0.000000 8 C 3.471452 1.487110 0.000000 9 H 2.492499 3.498862 2.188157 0.000000 10 H 4.307796 2.186946 3.497629 5.012667 0.000000 11 O 3.825816 3.668687 3.359451 3.616055 4.434777 12 O 5.536645 3.427157 4.048173 5.435709 3.621316 13 S 4.317395 3.240011 3.529807 4.438823 3.517095 14 C 5.305223 1.343495 2.486175 4.658050 2.636396 15 C 4.573172 2.485262 1.343407 2.638707 4.655709 16 H 5.560672 2.770297 2.141182 3.718983 4.920704 17 H 4.763874 3.485643 2.136637 2.437885 5.610749 18 H 6.002344 2.141003 2.771039 4.923267 3.716964 19 H 5.938010 2.137976 3.487137 5.613994 2.437238 11 12 13 14 15 11 O 0.000000 12 O 2.625618 0.000000 13 S 1.407627 1.407873 0.000000 14 C 4.537285 3.565075 3.887505 0.000000 15 C 3.973258 4.620667 4.300968 2.942344 0.000000 16 H 4.572465 4.688625 4.690212 2.701169 1.080296 17 H 4.307420 5.388714 4.925981 4.022409 1.080263 18 H 4.989297 4.063214 4.493063 1.080603 2.700967 19 H 5.148461 3.693702 4.245486 1.080429 4.022185 16 17 18 19 16 H 0.000000 17 H 1.801055 0.000000 18 H 2.085014 3.723799 0.000000 19 H 3.723075 5.102335 1.800812 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2118319 0.8539134 0.7696544 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0519958855 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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_exo_ircPM6.chk" B after Tr= 0.000564 -0.000149 0.000409 Rot= 1.000000 0.000035 -0.000023 -0.000026 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114654173906E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=4.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.46D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.13D-08 Max=6.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.07D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=2.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000403578 -0.000085078 0.000304196 2 6 0.000358309 -0.000073909 0.000264950 3 6 0.000346426 -0.000076440 0.000255610 4 6 0.000406430 -0.000084395 0.000309417 5 1 0.000037966 -0.000007317 0.000028795 6 1 0.000040510 -0.000006152 0.000030827 7 6 0.000261425 -0.000061786 0.000184672 8 6 0.000244011 -0.000063914 0.000168934 9 1 0.000031401 -0.000006457 0.000024037 10 1 0.000030653 -0.000006110 0.000022981 11 8 -0.000946741 0.000231291 -0.000741267 12 8 -0.000332823 0.000097786 -0.000074728 13 16 -0.001239235 0.000268620 -0.001014397 14 6 0.000187175 -0.000050162 0.000115590 15 6 0.000131602 -0.000057304 0.000094800 16 1 0.000003721 -0.000005905 0.000002767 17 1 0.000010240 -0.000004835 0.000007494 18 1 0.000008469 -0.000004001 0.000004965 19 1 0.000016884 -0.000003932 0.000010357 ------------------------------------------------------------------- Cartesian Forces: Max 0.001239235 RMS 0.000309945 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 = 0.000000027 at pt 45 Maximum DWI gradient std dev = 0.003011397 at pt 95 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 9.45827 # 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 -0.047650 -1.313083 1.724737 2 6 0 0.122477 0.022742 1.772756 3 6 0 1.451275 -1.533828 -0.184094 4 6 0 0.640903 -2.115580 0.721045 5 1 0 -0.694264 -1.838106 2.426243 6 1 0 0.468120 -3.190248 0.733462 7 6 0 1.012589 0.734422 0.838387 8 6 0 1.680374 -0.078145 -0.212922 9 1 0 1.964410 -2.119452 -0.947965 10 1 0 -0.379289 0.635750 2.522303 11 8 0 -1.334538 -0.718566 -1.616206 12 8 0 -1.996841 1.604984 -0.587211 13 16 0 -1.826076 0.210791 -0.680514 14 6 0 1.195525 2.059873 0.959523 15 6 0 2.453025 0.464155 -1.168786 16 1 0 2.651400 1.522855 -1.251439 17 1 0 2.936525 -0.116370 -1.940904 18 1 0 1.837589 2.638353 0.310829 19 1 0 0.707552 2.661428 1.712730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347471 0.000000 3 C 2.437035 2.831585 0.000000 4 C 1.457911 2.438705 1.347002 0.000000 5 H 1.088976 2.134682 3.392607 2.183429 0.000000 6 H 2.184581 3.394541 2.133596 1.088541 2.458644 7 C 2.470223 1.473714 2.526434 2.876531 3.471676 8 C 2.875007 2.525894 1.473883 2.470615 3.962520 9 H 3.441214 3.922249 1.090763 2.130090 4.304995 10 H 2.131677 1.090582 3.922068 3.443129 2.495676 11 O 3.629247 3.762645 3.236719 3.364039 4.243197 12 O 4.202328 3.544635 4.680186 4.744662 4.757360 13 S 3.357115 3.138591 3.745818 3.669108 3.889848 14 C 3.675306 2.441861 3.779940 4.218872 4.573490 15 C 4.217159 3.778752 2.442347 3.675633 5.303779 16 H 4.917829 4.218003 3.452946 4.601196 6.001239 17 H 4.875895 4.661490 2.702136 4.043847 5.934558 18 H 4.600772 3.452573 4.219156 4.919371 5.560929 19 H 4.045641 2.703438 4.663822 4.879312 4.766549 6 7 8 9 10 6 H 0.000000 7 C 3.963646 0.000000 8 C 3.471368 1.487095 0.000000 9 H 2.492526 3.498802 2.188128 0.000000 10 H 4.307704 2.186924 3.497616 5.012667 0.000000 11 O 3.857425 3.693942 3.386598 3.645831 4.458019 12 O 5.551077 3.441929 4.061394 5.449135 3.636614 13 S 4.339323 3.261789 3.549270 4.457504 3.540031 14 C 5.305091 1.343488 2.486126 4.657945 2.636370 15 C 4.573080 2.485285 1.343412 2.638661 4.655705 16 H 5.560566 2.770325 2.141170 3.718932 4.920687 17 H 4.763821 3.485662 2.136656 2.437883 5.610751 18 H 6.002221 2.141003 2.770990 4.923145 3.716932 19 H 5.937879 2.137961 3.487087 5.613894 2.437212 11 12 13 14 15 11 O 0.000000 12 O 2.626093 0.000000 13 S 1.407421 1.407707 0.000000 14 C 4.555801 3.576382 3.903703 0.000000 15 C 3.993075 4.630445 4.314314 2.942332 0.000000 16 H 4.587453 4.696178 4.700559 2.701169 1.080292 17 H 4.325512 5.397559 4.937407 4.022386 1.080254 18 H 5.004474 4.071508 4.505358 1.080596 2.700955 19 H 5.164912 3.703990 4.260577 1.080420 4.022166 16 17 18 19 16 H 0.000000 17 H 1.801032 0.000000 18 H 2.085019 3.723770 0.000000 19 H 3.723062 5.102306 1.800789 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2101852 0.8453475 0.7634038 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5893802252 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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_exo_ircPM6.chk" B after Tr= 0.000567 -0.000145 0.000417 Rot= 1.000000 0.000033 -0.000026 -0.000023 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116244255582E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.97D-07 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.42D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.05D-08 Max=6.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.06D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.90D-09 Max=2.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000384278 -0.000078085 0.000293663 2 6 0.000348272 -0.000067996 0.000260219 3 6 0.000298644 -0.000067084 0.000224013 4 6 0.000365494 -0.000074427 0.000280934 5 1 0.000037055 -0.000006680 0.000028205 6 1 0.000035772 -0.000005505 0.000027408 7 6 0.000246596 -0.000055996 0.000176931 8 6 0.000220562 -0.000057104 0.000155664 9 1 0.000025666 -0.000005699 0.000019673 10 1 0.000031048 -0.000005726 0.000023493 11 8 -0.000855467 0.000215005 -0.000683257 12 8 -0.000312950 0.000082144 -0.000083309 13 16 -0.001165006 0.000242185 -0.000951804 14 6 0.000176750 -0.000045252 0.000110302 15 6 0.000125394 -0.000052831 0.000092366 16 1 0.000005078 -0.000005153 0.000003774 17 1 0.000009152 -0.000004433 0.000006960 18 1 0.000007048 -0.000003790 0.000004478 19 1 0.000016615 -0.000003572 0.000010287 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165006 RMS 0.000287926 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 = 0.000000024 at pt 47 Maximum DWI gradient std dev = 0.003067476 at pt 95 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 9.76339 # 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 -0.037209 -1.315076 1.732795 2 6 0 0.132062 0.020828 1.780019 3 6 0 1.458982 -1.535590 -0.178256 4 6 0 0.650537 -2.117498 0.728461 5 1 0 -0.682212 -1.840314 2.435587 6 1 0 0.479189 -3.192393 0.742176 7 6 0 1.019251 0.732868 0.843192 8 6 0 1.686139 -0.079675 -0.208684 9 1 0 1.972115 -2.121280 -0.942070 10 1 0 -0.369063 0.633794 2.529997 11 8 0 -1.351456 -0.714449 -1.630086 12 8 0 -2.003277 1.607138 -0.588946 13 16 0 -1.837874 0.213005 -0.690124 14 6 0 1.200297 2.058735 0.962536 15 6 0 2.456492 0.462771 -1.166324 16 1 0 2.653438 1.521642 -1.250164 17 1 0 2.939444 -0.117773 -1.938758 18 1 0 1.840087 2.637566 0.311923 19 1 0 0.712987 2.660286 1.716162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347413 0.000000 3 C 2.437074 2.831606 0.000000 4 C 1.457931 2.438653 1.346972 0.000000 5 H 1.088954 2.134634 3.392601 2.183422 0.000000 6 H 2.184563 3.394467 2.133585 1.088553 2.458580 7 C 2.470137 1.473687 2.526385 2.876405 3.471595 8 C 2.874976 2.525905 1.473844 2.470513 3.962463 9 H 3.441257 3.922269 1.090757 2.130084 4.304993 10 H 2.131608 1.090560 3.922067 3.443069 2.495634 11 O 3.660188 3.790815 3.268126 3.396949 4.271436 12 O 4.218440 3.562028 4.693894 4.759328 4.772624 13 S 3.383484 3.165310 3.766809 3.692670 3.914300 14 C 3.675231 2.441817 3.779881 4.218762 4.573435 15 C 4.217129 3.778787 2.442285 3.675524 5.303719 16 H 4.917783 4.218032 3.452880 4.601077 6.001173 17 H 4.875890 4.661535 2.702100 4.043768 5.934513 18 H 4.600706 3.452532 4.219094 4.919266 5.560878 19 H 4.045562 2.703385 4.663765 4.879209 4.766504 6 7 8 9 10 6 H 0.000000 7 C 3.963528 0.000000 8 C 3.471293 1.487081 0.000000 9 H 2.492548 3.498753 2.188101 0.000000 10 H 4.307615 2.186903 3.497609 5.012664 0.000000 11 O 3.888328 3.719151 3.413255 3.674052 4.482092 12 O 5.565072 3.457027 4.074522 5.461642 3.653198 13 S 4.360849 3.283973 3.568769 4.475307 3.564218 14 C 5.304989 1.343482 2.486081 4.657870 2.636339 15 C 4.573000 2.485311 1.343416 2.638604 4.655728 16 H 5.560477 2.770355 2.141159 3.718871 4.920712 17 H 4.763775 3.485682 2.136675 2.437858 5.610780 18 H 6.002132 2.141003 2.770944 4.923062 3.716894 19 H 5.937775 2.137946 3.487040 5.613820 2.437177 11 12 13 14 15 11 O 0.000000 12 O 2.626520 0.000000 13 S 1.407232 1.407552 0.000000 14 C 4.574241 3.588024 3.920266 0.000000 15 C 4.012654 4.640310 4.327901 2.942307 0.000000 16 H 4.602567 4.704201 4.711481 2.701135 1.080288 17 H 4.343170 5.406274 4.948865 4.022353 1.080245 18 H 5.019298 4.079803 4.517742 1.080590 2.700908 19 H 5.181519 3.714934 4.276247 1.080411 4.022140 16 17 18 19 16 H 0.000000 17 H 1.801011 0.000000 18 H 2.084932 3.723714 0.000000 19 H 3.723030 5.102271 1.800766 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2085313 0.8368627 0.7571957 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1301979253 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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_exo_ircPM6.chk" B after Tr= 0.000568 -0.000140 0.000424 Rot= 1.000000 0.000030 -0.000030 -0.000020 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117718695317E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.01D-06 Max=4.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.84D-07 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.98D-08 Max=6.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.05D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.88D-09 Max=2.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000366356 -0.000071766 0.000283732 2 6 0.000339406 -0.000062493 0.000256096 3 6 0.000255436 -0.000058827 0.000195904 4 6 0.000327747 -0.000065190 0.000254973 5 1 0.000036250 -0.000006074 0.000027544 6 1 0.000031382 -0.000004921 0.000024303 7 6 0.000232884 -0.000050676 0.000170060 8 6 0.000199186 -0.000050963 0.000143856 9 1 0.000020448 -0.000004947 0.000015960 10 1 0.000031556 -0.000005422 0.000023914 11 8 -0.000774740 0.000199885 -0.000632287 12 8 -0.000294826 0.000068124 -0.000090078 13 16 -0.001092541 0.000217962 -0.000894044 14 6 0.000166279 -0.000040673 0.000104927 15 6 0.000119046 -0.000048596 0.000089866 16 1 0.000006205 -0.000004492 0.000004630 17 1 0.000008085 -0.000004030 0.000006472 18 1 0.000005546 -0.000003663 0.000004049 19 1 0.000016296 -0.000003238 0.000010123 ------------------------------------------------------------------- Cartesian Forces: Max 0.001092541 RMS 0.000267827 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 = 0.000000020 at pt 55 Maximum DWI gradient std dev = 0.003182868 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 10.06851 # 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 -0.026494 -1.317040 1.741178 2 6 0 0.142109 0.018918 1.787728 3 6 0 1.466065 -1.537231 -0.172793 4 6 0 0.659807 -2.119318 0.735715 5 1 0 -0.669609 -1.842513 2.445492 6 1 0 0.489607 -3.194392 0.750507 7 6 0 1.026031 0.731350 0.848154 8 6 0 1.691746 -0.081149 -0.204481 9 1 0 1.978651 -2.122919 -0.936969 10 1 0 -0.357944 0.631788 2.538467 11 8 0 -1.367971 -0.710316 -1.643922 12 8 0 -2.009808 1.609146 -0.590946 13 16 0 -1.849757 0.215118 -0.699851 14 6 0 1.205115 2.057646 0.965619 15 6 0 2.460022 0.461403 -1.163736 16 1 0 2.655943 1.520389 -1.248474 17 1 0 2.942224 -0.119141 -1.936625 18 1 0 1.842346 2.636862 0.312849 19 1 0 0.718684 2.659173 1.719818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347359 0.000000 3 C 2.437109 2.831625 0.000000 4 C 1.457949 2.438605 1.346946 0.000000 5 H 1.088934 2.134588 3.392598 2.183416 0.000000 6 H 2.184546 3.394399 2.133573 1.088564 2.458523 7 C 2.470062 1.473661 2.526347 2.876295 3.471521 8 C 2.874955 2.525923 1.473809 2.470425 3.962418 9 H 3.441296 3.922286 1.090752 2.130079 4.304992 10 H 2.131539 1.090538 3.922064 3.443010 2.495585 11 O 3.691420 3.819470 3.298449 3.429262 4.300336 12 O 4.234962 3.580176 4.707041 4.773710 4.788532 13 S 3.410340 3.192816 3.787241 3.715959 3.939515 14 C 3.675168 2.441773 3.779844 4.218678 4.573385 15 C 4.217126 3.778843 2.442224 3.675433 5.303692 16 H 4.917773 4.218092 3.452817 4.600981 6.001149 17 H 4.875909 4.661600 2.702060 4.043703 5.934501 18 H 4.600655 3.452493 4.219063 4.919193 5.560835 19 H 4.045494 2.703331 4.663729 4.879129 4.766460 6 7 8 9 10 6 H 0.000000 7 C 3.963426 0.000000 8 C 3.471228 1.487069 0.000000 9 H 2.492565 3.498715 2.188077 0.000000 10 H 4.307528 2.186883 3.497610 5.012658 0.000000 11 O 3.918484 3.744342 3.439435 3.700690 4.507081 12 O 5.578579 3.472442 4.087536 5.473193 3.671118 13 S 4.381885 3.306505 3.588232 4.492143 3.589683 14 C 5.304916 1.343477 2.486039 4.657824 2.636300 15 C 4.572932 2.485338 1.343421 2.638535 4.655778 16 H 5.560405 2.770387 2.141149 3.718798 4.920777 17 H 4.763736 3.485704 2.136694 2.437809 5.610834 18 H 6.002081 2.141004 2.770901 4.923021 3.716850 19 H 5.937699 2.137934 3.486996 5.613773 2.437131 11 12 13 14 15 11 O 0.000000 12 O 2.626903 0.000000 13 S 1.407060 1.407406 0.000000 14 C 4.592613 3.599969 3.937124 0.000000 15 C 4.032001 4.650245 4.341663 2.942267 0.000000 16 H 4.617825 4.712690 4.722928 2.701065 1.080285 17 H 4.360383 5.414836 4.960285 4.022310 1.080236 18 H 5.033755 4.088048 4.530125 1.080585 2.700823 19 H 5.198301 3.726507 4.292446 1.080401 4.022106 16 17 18 19 16 H 0.000000 17 H 1.800991 0.000000 18 H 2.084749 3.723630 0.000000 19 H 3.722977 5.102229 1.800743 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2068670 0.8284724 0.7510417 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6748307567 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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_exo_ircPM6.chk" B after Tr= 0.000567 -0.000135 0.000432 Rot= 1.000000 0.000027 -0.000035 -0.000016 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119088916500E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.75D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.71D-07 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.91D-08 Max=6.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=9.93D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.86D-09 Max=2.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000349717 -0.000066098 0.000274221 2 6 0.000331137 -0.000057333 0.000252057 3 6 0.000216421 -0.000051528 0.000170957 4 6 0.000293140 -0.000056624 0.000231478 5 1 0.000035546 -0.000005501 0.000026791 6 1 0.000027352 -0.000004368 0.000021521 7 6 0.000219976 -0.000045797 0.000163784 8 6 0.000179604 -0.000045439 0.000133257 9 1 0.000015681 -0.000004174 0.000012853 10 1 0.000032113 -0.000005210 0.000024145 11 8 -0.000703678 0.000185993 -0.000587448 12 8 -0.000278315 0.000055651 -0.000095233 13 16 -0.001021485 0.000195636 -0.000840284 14 6 0.000155919 -0.000036457 0.000099576 15 6 0.000112734 -0.000044620 0.000087345 16 1 0.000007127 -0.000003938 0.000005346 17 1 0.000007064 -0.000003629 0.000006042 18 1 0.000004007 -0.000003626 0.000003715 19 1 0.000015940 -0.000002936 0.000009876 ------------------------------------------------------------------- Cartesian Forces: Max 0.001021485 RMS 0.000249393 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 = 0.000000017 at pt 59 Maximum DWI gradient std dev = 0.003363957 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 10.37363 # 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 -0.015513 -1.318971 1.749886 2 6 0 0.152625 0.017014 1.795890 3 6 0 1.472501 -1.538749 -0.167710 4 6 0 0.668687 -2.121034 0.742800 5 1 0 -0.656454 -1.844697 2.455961 6 1 0 0.499334 -3.196240 0.758440 7 6 0 1.032920 0.729871 0.853274 8 6 0 1.697180 -0.082563 -0.200314 9 1 0 1.983990 -2.124372 -0.932664 10 1 0 -0.345907 0.629734 2.547733 11 8 0 -1.384109 -0.706176 -1.657745 12 8 0 -2.016435 1.611001 -0.593199 13 16 0 -1.861663 0.217126 -0.709677 14 6 0 1.209956 2.056612 0.968763 15 6 0 2.463599 0.460055 -1.161024 16 1 0 2.658904 1.519103 -1.246371 17 1 0 2.944846 -0.120472 -1.934510 18 1 0 1.844326 2.636246 0.313589 19 1 0 0.724619 2.658096 1.723685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347310 0.000000 3 C 2.437143 2.831642 0.000000 4 C 1.457963 2.438559 1.346923 0.000000 5 H 1.088914 2.134543 3.392596 2.183411 0.000000 6 H 2.184530 3.394336 2.133562 1.088574 2.458474 7 C 2.469996 1.473638 2.526317 2.876201 3.471454 8 C 2.874945 2.525945 1.473777 2.470349 3.962387 9 H 3.441332 3.922301 1.090748 2.130074 4.304991 10 H 2.131472 1.090517 3.922060 3.442950 2.495530 11 O 3.722973 3.848655 3.327703 3.460984 4.329930 12 O 4.251879 3.599077 4.719602 4.787781 4.805078 13 S 3.437632 3.221066 3.807030 3.738897 3.965464 14 C 3.675117 2.441730 3.779830 4.218620 4.573342 15 C 4.217147 3.778919 2.442164 3.675360 5.303696 16 H 4.917797 4.218181 3.452755 4.600908 6.001167 17 H 4.875951 4.661683 2.702016 4.043653 5.934522 18 H 4.600619 3.452454 4.219062 4.919152 5.560801 19 H 4.045436 2.703277 4.663712 4.879073 4.766418 6 7 8 9 10 6 H 0.000000 7 C 3.963340 0.000000 8 C 3.471171 1.487058 0.000000 9 H 2.492577 3.498688 2.188054 0.000000 10 H 4.307445 2.186865 3.497618 5.012653 0.000000 11 O 3.947877 3.769546 3.465162 3.725737 4.533053 12 O 5.591564 3.488157 4.100422 5.483762 3.690394 13 S 4.402357 3.329314 3.607580 4.507925 3.616418 14 C 5.304873 1.343473 2.486001 4.657809 2.636254 15 C 4.572874 2.485366 1.343427 2.638453 4.655856 16 H 5.560348 2.770419 2.141140 3.718713 4.920883 17 H 4.763702 3.485726 2.136713 2.437735 5.610915 18 H 6.002065 2.141005 2.770861 4.923021 3.716801 19 H 5.937652 2.137923 3.486956 5.613752 2.437075 11 12 13 14 15 11 O 0.000000 12 O 2.627242 0.000000 13 S 1.406904 1.407270 0.000000 14 C 4.610934 3.612187 3.954202 0.000000 15 C 4.051134 4.660237 4.355528 2.942212 0.000000 16 H 4.633255 4.721639 4.734841 2.700960 1.080283 17 H 4.377157 5.423230 4.971592 4.022255 1.080227 18 H 5.047845 4.096201 4.542419 1.080580 2.700702 19 H 5.215279 3.738681 4.309111 1.080390 4.022063 16 17 18 19 16 H 0.000000 17 H 1.800973 0.000000 18 H 2.084472 3.723518 0.000000 19 H 3.722902 5.102180 1.800720 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2051916 0.8201891 0.7449524 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.2236599643 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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_exo_ircPM6.chk" B after Tr= 0.000565 -0.000130 0.000439 Rot= 1.000000 0.000024 -0.000039 -0.000013 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120364838515E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.58D-07 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.85D-08 Max=6.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=9.71D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=2.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000334153 -0.000061029 0.000264895 2 6 0.000323041 -0.000052498 0.000247728 3 6 0.000181260 -0.000045072 0.000148868 4 6 0.000261553 -0.000048673 0.000210322 5 1 0.000034930 -0.000004958 0.000025924 6 1 0.000023682 -0.000003819 0.000019059 7 6 0.000207657 -0.000041317 0.000157889 8 6 0.000161636 -0.000040503 0.000123668 9 1 0.000011322 -0.000003358 0.000010320 10 1 0.000032664 -0.000005096 0.000024125 11 8 -0.000641347 0.000173335 -0.000547821 12 8 -0.000263304 0.000044639 -0.000098961 13 16 -0.000951517 0.000174951 -0.000789770 14 6 0.000145746 -0.000032615 0.000094293 15 6 0.000106531 -0.000040908 0.000084801 16 1 0.000007873 -0.000003507 0.000005942 17 1 0.000006103 -0.000003226 0.000005675 18 1 0.000002460 -0.000003681 0.000003494 19 1 0.000015556 -0.000002665 0.000009550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000951517 RMS 0.000232378 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 = 0.000000014 at pt 71 Maximum DWI gradient std dev = 0.003633058 at pt 191 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 10.67875 # 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 -0.004275 -1.320866 1.758916 2 6 0 0.163603 0.015121 1.804501 3 6 0 1.478276 -1.540142 -0.163004 4 6 0 0.677159 -2.122644 0.749711 5 1 0 -0.642750 -1.846864 2.466991 6 1 0 0.508350 -3.197936 0.765973 7 6 0 1.039902 0.728434 0.858547 8 6 0 1.702429 -0.083916 -0.196184 9 1 0 1.988119 -2.125640 -0.929149 10 1 0 -0.332944 0.627634 2.557794 11 8 0 -1.399909 -0.702034 -1.671586 12 8 0 -2.023163 1.612695 -0.595695 13 16 0 -1.873528 0.219026 -0.719579 14 6 0 1.214794 2.055636 0.971958 15 6 0 2.467211 0.458728 -1.158191 16 1 0 2.662311 1.517785 -1.243860 17 1 0 2.947298 -0.121764 -1.932413 18 1 0 1.845994 2.635722 0.314133 19 1 0 0.730766 2.657059 1.727752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347265 0.000000 3 C 2.437174 2.831657 0.000000 4 C 1.457975 2.438515 1.346903 0.000000 5 H 1.088896 2.134499 3.392596 2.183407 0.000000 6 H 2.184516 3.394278 2.133551 1.088584 2.458432 7 C 2.469940 1.473616 2.526297 2.876121 3.471394 8 C 2.874944 2.525972 1.473750 2.470285 3.962367 9 H 3.441364 3.922315 1.090746 2.130070 4.304992 10 H 2.131405 1.090497 3.922055 3.442891 2.495469 11 O 3.754875 3.878410 3.355919 3.492137 4.360246 12 O 4.269179 3.618720 4.731562 4.801522 4.822255 13 S 3.465301 3.249994 3.826099 3.761414 3.992111 14 C 3.675078 2.441686 3.779838 4.218585 4.573303 15 C 4.217193 3.779013 2.442103 3.675304 5.303731 16 H 4.917854 4.218299 3.452695 4.600856 6.001226 17 H 4.876017 4.661783 2.701967 4.043617 5.934574 18 H 4.600596 3.452417 4.219089 4.919140 5.560775 19 H 4.045386 2.703221 4.663714 4.879037 4.766377 6 7 8 9 10 6 H 0.000000 7 C 3.963269 0.000000 8 C 3.471122 1.487049 0.000000 9 H 2.492584 3.498673 2.188034 0.000000 10 H 4.307364 2.186849 3.497635 5.012647 0.000000 11 O 3.976515 3.794797 3.490470 3.749213 4.560054 12 O 5.604005 3.504155 4.113166 5.493335 3.711022 13 S 4.422198 3.352320 3.626732 4.522576 3.644384 14 C 5.304857 1.343470 2.485966 4.657822 2.636202 15 C 4.572826 2.485395 1.343433 2.638360 4.655959 16 H 5.560306 2.770451 2.141132 3.718618 4.921027 17 H 4.763674 3.485750 2.136731 2.437638 5.611020 18 H 6.002084 2.141008 2.770824 4.923059 3.716746 19 H 5.937631 2.137914 3.486920 5.613757 2.437010 11 12 13 14 15 11 O 0.000000 12 O 2.627539 0.000000 13 S 1.406764 1.407143 0.000000 14 C 4.629226 3.624651 3.971418 0.000000 15 C 4.070081 4.670279 4.369422 2.942142 0.000000 16 H 4.648890 4.731046 4.747155 2.700822 1.080280 17 H 4.393513 5.431450 4.982717 4.022189 1.080219 18 H 5.061578 4.104235 4.554538 1.080577 2.700547 19 H 5.232474 3.751431 4.326174 1.080379 4.022011 16 17 18 19 16 H 0.000000 17 H 1.800956 0.000000 18 H 2.084106 3.723381 0.000000 19 H 3.722807 5.102125 1.800696 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2035065 0.8120245 0.7389371 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7770385876 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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_exo_ircPM6.chk" B after Tr= 0.000562 -0.000124 0.000446 Rot= 1.000000 0.000022 -0.000043 -0.000010 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121554918818E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.05D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=4.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.45D-07 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.78D-08 Max=6.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=9.64D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.83D-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 0.000319446 -0.000056517 0.000255525 2 6 0.000314798 -0.000047958 0.000242847 3 6 0.000149675 -0.000039356 0.000129387 4 6 0.000232800 -0.000041280 0.000191327 5 1 0.000034386 -0.000004442 0.000024924 6 1 0.000020355 -0.000003256 0.000016900 7 6 0.000195765 -0.000037208 0.000152196 8 6 0.000145118 -0.000036111 0.000114928 9 1 0.000007334 -0.000002483 0.000008324 10 1 0.000033173 -0.000005078 0.000023811 11 8 -0.000586789 0.000161908 -0.000512534 12 8 -0.000249678 0.000035017 -0.000101446 13 16 -0.000882405 0.000155658 -0.000741852 14 6 0.000135796 -0.000029141 0.000089093 15 6 0.000100486 -0.000037470 0.000082218 16 1 0.000008451 -0.000003205 0.000006426 17 1 0.000005210 -0.000002825 0.000005370 18 1 0.000000930 -0.000003823 0.000003398 19 1 0.000015151 -0.000002430 0.000009156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000882405 RMS 0.000216561 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 63 Maximum DWI gradient std dev = 0.004031260 at pt 191 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 10.98387 # 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 0.007210 -1.322723 1.768258 2 6 0 0.175033 0.013239 1.813549 3 6 0 1.483382 -1.541410 -0.158670 4 6 0 0.685213 -2.124146 0.756451 5 1 0 -0.628505 -1.849012 2.478571 6 1 0 0.516643 -3.199479 0.773111 7 6 0 1.046962 0.727041 0.863963 8 6 0 1.707481 -0.085207 -0.192093 9 1 0 1.991036 -2.126724 -0.926405 10 1 0 -0.319066 0.625493 2.568635 11 8 0 -1.415415 -0.697893 -1.685479 12 8 0 -2.030000 1.614226 -0.598423 13 16 0 -1.885281 0.220817 -0.729534 14 6 0 1.219607 2.054720 0.975193 15 6 0 2.470848 0.457423 -1.155241 16 1 0 2.666151 1.516438 -1.240951 17 1 0 2.949574 -0.123017 -1.930333 18 1 0 1.847324 2.635291 0.314475 19 1 0 0.737100 2.656066 1.732005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347223 0.000000 3 C 2.437203 2.831670 0.000000 4 C 1.457986 2.438474 1.346885 0.000000 5 H 1.088879 2.134457 3.392598 2.183404 0.000000 6 H 2.184503 3.394225 2.133539 1.088593 2.458397 7 C 2.469892 1.473596 2.526284 2.876055 3.471340 8 C 2.874952 2.526003 1.473725 2.470230 3.962359 9 H 3.441394 3.922328 1.090744 2.130066 4.304995 10 H 2.131339 1.090479 3.922050 3.442834 2.495404 11 O 3.787159 3.908763 3.383148 3.522762 4.391311 12 O 4.286849 3.639085 4.742919 4.814924 4.840051 13 S 3.493280 3.279520 3.844375 3.783443 4.019405 14 C 3.675048 2.441642 3.779864 4.218571 4.573269 15 C 4.217260 3.779124 2.442043 3.675262 5.303793 16 H 4.917940 4.218440 3.452638 4.600823 6.001320 17 H 4.876103 4.661898 2.701916 4.043594 5.934656 18 H 4.600585 3.452381 4.219141 4.919154 5.560757 19 H 4.045345 2.703165 4.663732 4.879019 4.766337 6 7 8 9 10 6 H 0.000000 7 C 3.963212 0.000000 8 C 3.471081 1.487040 0.000000 9 H 2.492587 3.498667 2.188015 0.000000 10 H 4.307287 2.186836 3.497658 5.012642 0.000000 11 O 4.004428 3.820130 3.515404 3.771161 4.588116 12 O 5.615893 3.520422 4.125766 5.501910 3.732980 13 S 4.441352 3.375433 3.645605 4.536027 3.673515 14 C 5.304866 1.343469 2.485934 4.657859 2.636145 15 C 4.572788 2.485424 1.343439 2.638257 4.656084 16 H 5.560278 2.770484 2.141125 3.718514 4.921203 17 H 4.763652 3.485774 2.136750 2.437522 5.611148 18 H 6.002132 2.141012 2.770790 4.923131 3.716688 19 H 5.937633 2.137907 3.486886 5.613785 2.436937 11 12 13 14 15 11 O 0.000000 12 O 2.627794 0.000000 13 S 1.406639 1.407027 0.000000 14 C 4.647515 3.637341 3.988688 0.000000 15 C 4.088881 4.680371 4.383272 2.942059 0.000000 16 H 4.664767 4.740911 4.759802 2.700654 1.080279 17 H 4.409486 5.439500 4.993592 4.022114 1.080211 18 H 5.074978 4.112129 4.566397 1.080574 2.700362 19 H 5.249910 3.764726 4.343558 1.080368 4.021953 16 17 18 19 16 H 0.000000 17 H 1.800941 0.000000 18 H 2.083664 3.723221 0.000000 19 H 3.722695 5.102065 1.800673 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2018153 0.8039882 0.7330036 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.3352749951 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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_exo_ircPM6.chk" B after Tr= 0.000557 -0.000119 0.000452 Rot= 1.000000 0.000020 -0.000047 -0.000007 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122666263667E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=4.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.32D-07 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.72D-08 Max=6.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.81D-09 Max=2.30D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000305384 -0.000052513 0.000245939 2 6 0.000306191 -0.000043688 0.000237226 3 6 0.000121421 -0.000034296 0.000112286 4 6 0.000206659 -0.000034398 0.000174272 5 1 0.000033881 -0.000003947 0.000023774 6 1 0.000017353 -0.000002668 0.000015024 7 6 0.000184198 -0.000033451 0.000146608 8 6 0.000129925 -0.000032224 0.000106890 9 1 0.000003696 -0.000001546 0.000006830 10 1 0.000033609 -0.000005155 0.000023195 11 8 -0.000539041 0.000151651 -0.000480805 12 8 -0.000237313 0.000026735 -0.000102851 13 16 -0.000814061 0.000137552 -0.000695981 14 6 0.000126078 -0.000026021 0.000083969 15 6 0.000094601 -0.000034295 0.000079582 16 1 0.000008880 -0.000003038 0.000006807 17 1 0.000004385 -0.000002427 0.000005122 18 1 -0.000000565 -0.000004046 0.000003419 19 1 0.000014719 -0.000002226 0.000008693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000814061 RMS 0.000201750 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 = 0.000000010 at pt 18 Maximum DWI gradient std dev = 0.004659864 at pt 25 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 11.28899 # 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 0.018930 -1.324539 1.777902 2 6 0 0.186896 0.011372 1.823015 3 6 0 1.487817 -1.542555 -0.154695 4 6 0 0.692845 -2.125540 0.763021 5 1 0 -0.613732 -1.851140 2.490681 6 1 0 0.524215 -3.200869 0.779867 7 6 0 1.054085 0.725694 0.869515 8 6 0 1.712329 -0.086436 -0.188043 9 1 0 1.992749 -2.127628 -0.924407 10 1 0 -0.304292 0.623314 2.580225 11 8 0 -1.430681 -0.693753 -1.699456 12 8 0 -2.036959 1.615591 -0.601371 13 16 0 -1.896855 0.222497 -0.739514 14 6 0 1.224374 2.053866 0.978462 15 6 0 2.474500 0.456140 -1.152176 16 1 0 2.670407 1.515061 -1.237654 17 1 0 2.951669 -0.124232 -1.928268 18 1 0 1.848297 2.634953 0.314614 19 1 0 0.743591 2.655119 1.736428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347185 0.000000 3 C 2.437231 2.831682 0.000000 4 C 1.457994 2.438435 1.346869 0.000000 5 H 1.088863 2.134417 3.392602 2.183403 0.000000 6 H 2.184491 3.394177 2.133528 1.088601 2.458369 7 C 2.469852 1.473578 2.526279 2.875999 3.471292 8 C 2.874967 2.526037 1.473703 2.470185 3.962360 9 H 3.441422 3.922340 1.090744 2.130063 4.304999 10 H 2.131274 1.090462 3.922045 3.442777 2.495335 11 O 3.819853 3.939741 3.409455 3.552910 4.423144 12 O 4.304879 3.660150 4.753678 4.827987 4.858455 13 S 3.521497 3.309554 3.861791 3.804923 4.047288 14 C 3.675027 2.441600 3.779906 4.218575 4.573239 15 C 4.217345 3.779247 2.441985 3.675234 5.303878 16 H 4.918052 4.218601 3.452583 4.600807 6.001446 17 H 4.876207 4.662026 2.701863 4.043583 5.934763 18 H 4.600584 3.452347 4.219214 4.919190 5.560745 19 H 4.045310 2.703110 4.663763 4.879016 4.766298 6 7 8 9 10 6 H 0.000000 7 C 3.963168 0.000000 8 C 3.471046 1.487034 0.000000 9 H 2.492587 3.498671 2.187998 0.000000 10 H 4.307214 2.186824 3.497687 5.012637 0.000000 11 O 4.031661 3.845582 3.540016 3.791645 4.617260 12 O 5.627230 3.536944 4.138224 5.509500 3.756235 13 S 4.459769 3.398562 3.664119 4.548219 3.703725 14 C 5.304895 1.343469 2.485905 4.657918 2.636085 15 C 4.572758 2.485452 1.343446 2.638147 4.656228 16 H 5.560263 2.770516 2.141119 3.718404 4.921407 17 H 4.763636 3.485799 2.136768 2.437389 5.611295 18 H 6.002206 2.141017 2.770759 4.923232 3.716628 19 H 5.937654 2.137902 3.486856 5.613832 2.436860 11 12 13 14 15 11 O 0.000000 12 O 2.628010 0.000000 13 S 1.406529 1.406920 0.000000 14 C 4.665830 3.650240 4.005923 0.000000 15 C 4.107579 4.690520 4.397002 2.941966 0.000000 16 H 4.680923 4.751237 4.772708 2.700462 1.080278 17 H 4.425122 5.447390 5.004153 4.022032 1.080204 18 H 5.088070 4.119872 4.577914 1.080572 2.700154 19 H 5.267609 3.778542 4.361180 1.080357 4.021889 16 17 18 19 16 H 0.000000 17 H 1.800926 0.000000 18 H 2.083161 3.723043 0.000000 19 H 3.722569 5.102000 1.800649 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2001232 0.7960884 0.7271582 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8986270607 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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_exo_ircPM6.chk" B after Tr= 0.000552 -0.000113 0.000458 Rot= 1.000000 0.000017 -0.000051 -0.000005 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123704795199E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=4.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.20D-07 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.24D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.65D-08 Max=6.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.98D-09 Max=9.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000291772 -0.000048968 0.000235997 2 6 0.000297093 -0.000039671 0.000230790 3 6 0.000096263 -0.000029817 0.000097341 4 6 0.000182921 -0.000027980 0.000158955 5 1 0.000033396 -0.000003474 0.000022470 6 1 0.000014648 -0.000002053 0.000013402 7 6 0.000172883 -0.000030012 0.000141034 8 6 0.000115956 -0.000028810 0.000099453 9 1 0.000000387 -0.000000548 0.000005793 10 1 0.000033947 -0.000005316 0.000022274 11 8 -0.000497204 0.000142498 -0.000451921 12 8 -0.000226093 0.000019713 -0.000103328 13 16 -0.000746489 0.000120489 -0.000651780 14 6 0.000116590 -0.000023243 0.000078904 15 6 0.000088886 -0.000031380 0.000076879 16 1 0.000009161 -0.000003000 0.000007090 17 1 0.000003630 -0.000002032 0.000004922 18 1 -0.000002013 -0.000004342 0.000003553 19 1 0.000014266 -0.000002054 0.000008172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746489 RMS 0.000187795 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 = 0.000000009 at pt 18 Maximum DWI gradient std dev = 0.005552057 at pt 34 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 11.59411 # 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 0.030872 -1.326316 1.787831 2 6 0 0.199173 0.009521 1.832876 3 6 0 1.491589 -1.543577 -0.151067 4 6 0 0.700055 -2.126828 0.769429 5 1 0 -0.598446 -1.853249 2.503298 6 1 0 0.531071 -3.202110 0.786256 7 6 0 1.061252 0.724394 0.875190 8 6 0 1.716966 -0.087604 -0.184032 9 1 0 1.993280 -2.128355 -0.923120 10 1 0 -0.288651 0.621100 2.592530 11 8 0 -1.445762 -0.689611 -1.713550 12 8 0 -2.044056 1.616790 -0.604530 13 16 0 -1.908181 0.224068 -0.749490 14 6 0 1.229072 2.053073 0.981754 15 6 0 2.478158 0.454876 -1.149002 16 1 0 2.675061 1.513652 -1.233986 17 1 0 2.953585 -0.125413 -1.926215 18 1 0 1.848895 2.634705 0.314553 19 1 0 0.750210 2.654219 1.741004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347150 0.000000 3 C 2.437257 2.831692 0.000000 4 C 1.458001 2.438399 1.346855 0.000000 5 H 1.088849 2.134379 3.392608 2.183403 0.000000 6 H 2.184481 3.394134 2.133518 1.088610 2.458347 7 C 2.469819 1.473562 2.526279 2.875954 3.471249 8 C 2.874989 2.526073 1.473683 2.470148 3.962370 9 H 3.441449 3.922352 1.090745 2.130060 4.305005 10 H 2.131211 1.090447 3.922040 3.442723 2.495262 11 O 3.852987 3.971364 3.434915 3.582640 4.455760 12 O 4.323261 3.681893 4.763857 4.840721 4.877453 13 S 3.549875 3.339997 3.878287 3.825797 4.075693 14 C 3.675012 2.441558 3.779960 4.218591 4.573212 15 C 4.217445 3.779379 2.441927 3.675217 5.303982 16 H 4.918183 4.218776 3.452531 4.600805 6.001596 17 H 4.876326 4.662162 2.701809 4.043582 5.934890 18 H 4.600591 3.452315 4.219302 4.919242 5.560738 19 H 4.045281 2.703056 4.663804 4.879025 4.766260 6 7 8 9 10 6 H 0.000000 7 C 3.963134 0.000000 8 C 3.471016 1.487028 0.000000 9 H 2.492583 3.498681 2.187982 0.000000 10 H 4.307145 2.186815 3.497721 5.012634 0.000000 11 O 4.058269 3.871189 3.564364 3.810745 4.647493 12 O 5.638028 3.553714 4.150550 5.516130 3.780746 13 S 4.477406 3.421614 3.682196 4.559105 3.734917 14 C 5.304939 1.343469 2.485879 4.657993 2.636025 15 C 4.572736 2.485481 1.343452 2.638032 4.656384 16 H 5.560259 2.770547 2.141114 3.718289 4.921632 17 H 4.763626 3.485823 2.136787 2.437245 5.611455 18 H 6.002297 2.141024 2.770732 4.923355 3.716569 19 H 5.937690 2.137898 3.486829 5.613893 2.436781 11 12 13 14 15 11 O 0.000000 12 O 2.628187 0.000000 13 S 1.406433 1.406822 0.000000 14 C 4.684199 3.663333 4.023036 0.000000 15 C 4.126223 4.700735 4.410538 2.941865 0.000000 16 H 4.697396 4.762029 4.785798 2.700253 1.080277 17 H 4.440473 5.455139 5.014338 4.021943 1.080197 18 H 5.100887 4.127461 4.589005 1.080571 2.699929 19 H 5.285588 3.792851 4.378954 1.080346 4.021822 16 17 18 19 16 H 0.000000 17 H 1.800913 0.000000 18 H 2.082615 3.722852 0.000000 19 H 3.722434 5.101932 1.800626 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1984371 0.7883318 0.7214057 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.4673032831 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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_exo_ircPM6.chk" B after Tr= 0.000546 -0.000108 0.000464 Rot= 1.000000 0.000015 -0.000054 -0.000002 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124675456360E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.96D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.08D-07 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.21D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.59D-08 Max=6.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.88D-09 Max=9.30D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000278474 -0.000045840 0.000225620 2 6 0.000287451 -0.000035896 0.000223522 3 6 0.000073971 -0.000025851 0.000084342 4 6 0.000161364 -0.000021995 0.000145172 5 1 0.000032908 -0.000003022 0.000021018 6 1 0.000012222 -0.000001414 0.000012009 7 6 0.000161787 -0.000026862 0.000135426 8 6 0.000103128 -0.000025825 0.000092538 9 1 -0.000002602 0.000000501 0.000005174 10 1 0.000034179 -0.000005553 0.000021068 11 8 -0.000460444 0.000134399 -0.000425243 12 8 -0.000215888 0.000013867 -0.000103013 13 16 -0.000679835 0.000104335 -0.000609044 14 6 0.000107329 -0.000020793 0.000073891 15 6 0.000083323 -0.000028716 0.000074088 16 1 0.000009311 -0.000003082 0.000007283 17 1 0.000002942 -0.000001645 0.000004765 18 1 -0.000003403 -0.000004701 0.000003792 19 1 0.000013783 -0.000001909 0.000007592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679835 RMS 0.000174585 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 = 0.000000007 at pt 30 Maximum DWI gradient std dev = 0.006748807 at pt 51 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 11.89923 # 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 0.043021 -1.328052 1.798027 2 6 0 0.211841 0.007686 1.843106 3 6 0 1.494706 -1.544480 -0.147767 4 6 0 0.706845 -2.128009 0.775681 5 1 0 -0.582667 -1.855339 2.516390 6 1 0 0.537224 -3.203203 0.792297 7 6 0 1.068450 0.723139 0.880979 8 6 0 1.721389 -0.088711 -0.180062 9 1 0 1.992656 -2.128907 -0.922506 10 1 0 -0.272172 0.618851 2.605505 11 8 0 -1.460717 -0.685463 -1.727790 12 8 0 -2.051311 1.617823 -0.607894 13 16 0 -1.919189 0.225531 -0.759433 14 6 0 1.233681 2.052341 0.985061 15 6 0 2.481815 0.453630 -1.145722 16 1 0 2.680094 1.512208 -1.229963 17 1 0 2.955323 -0.126564 -1.924169 18 1 0 1.849101 2.634545 0.314294 19 1 0 0.756928 2.653367 1.745717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347118 0.000000 3 C 2.437282 2.831701 0.000000 4 C 1.458008 2.438364 1.346843 0.000000 5 H 1.088836 2.134342 3.392616 2.183406 0.000000 6 H 2.184473 3.394095 2.133508 1.088618 2.458331 7 C 2.469791 1.473547 2.526283 2.875916 3.471211 8 C 2.875016 2.526110 1.473665 2.470117 3.962386 9 H 3.441474 3.922364 1.090748 2.130058 4.305013 10 H 2.131150 1.090433 3.922036 3.442670 2.495188 11 O 3.886584 4.003649 3.459611 3.612012 4.489170 12 O 4.341989 3.704295 4.773480 4.853140 4.897032 13 S 3.578336 3.370749 3.893810 3.846008 4.104549 14 C 3.675003 2.441519 3.780020 4.218617 4.573189 15 C 4.217554 3.779516 2.441872 3.675210 5.304098 16 H 4.918329 4.218959 3.452482 4.600815 6.001762 17 H 4.876456 4.662303 2.701757 4.043591 5.935032 18 H 4.600605 3.452285 4.219401 4.919304 5.560736 19 H 4.045256 2.703005 4.663852 4.879041 4.766223 6 7 8 9 10 6 H 0.000000 7 C 3.963109 0.000000 8 C 3.470992 1.487023 0.000000 9 H 2.492578 3.498697 2.187969 0.000000 10 H 4.307081 2.186809 3.497758 5.012632 0.000000 11 O 4.084314 3.896988 3.588506 3.828550 4.678817 12 O 5.648305 3.570729 4.162759 5.521833 3.806471 13 S 4.494224 3.444496 3.699760 4.568643 3.766985 14 C 5.304994 1.343470 2.485855 4.658078 2.635968 15 C 4.572721 2.485509 1.343459 2.637915 4.656549 16 H 5.560264 2.770578 2.141110 3.718174 4.921867 17 H 4.763623 3.485848 2.136805 2.437095 5.611623 18 H 6.002401 2.141032 2.770708 4.923490 3.716513 19 H 5.937735 2.137896 3.486804 5.613963 2.436706 11 12 13 14 15 11 O 0.000000 12 O 2.628326 0.000000 13 S 1.406351 1.406733 0.000000 14 C 4.702650 3.676613 4.039937 0.000000 15 C 4.144864 4.711034 4.423810 2.941760 0.000000 16 H 4.714224 4.773292 4.798994 2.700035 1.080277 17 H 4.455597 5.462769 5.024087 4.021852 1.080191 18 H 5.113458 4.134896 4.599592 1.080570 2.699697 19 H 5.303865 3.807629 4.396790 1.080335 4.021753 16 17 18 19 16 H 0.000000 17 H 1.800901 0.000000 18 H 2.082047 3.722655 0.000000 19 H 3.722296 5.101864 1.800602 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1967647 0.7807236 0.7157498 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.0414782853 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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_exo_ircPM6.chk" B after Tr= 0.000539 -0.000102 0.000469 Rot= 1.000000 0.000014 -0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125582430638E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.02D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=4.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.95D-07 Max=1.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.18D-07 Max=2.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.53D-08 Max=6.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.79D-09 Max=9.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000265402 -0.000043088 0.000214798 2 6 0.000277275 -0.000032344 0.000215463 3 6 0.000054326 -0.000022346 0.000073095 4 6 0.000141799 -0.000016416 0.000132752 5 1 0.000032402 -0.000002593 0.000019426 6 1 0.000010049 -0.000000752 0.000010822 7 6 0.000150904 -0.000023978 0.000129783 8 6 0.000091356 -0.000023228 0.000086064 9 1 -0.000005283 0.000001590 0.000004909 10 1 0.000034299 -0.000005856 0.000019599 11 8 -0.000428008 0.000127295 -0.000400226 12 8 -0.000206566 0.000009108 -0.000102030 13 16 -0.000614366 0.000088996 -0.000567713 14 6 0.000098298 -0.000018651 0.000068920 15 6 0.000077916 -0.000026289 0.000071215 16 1 0.000009338 -0.000003275 0.000007395 17 1 0.000002318 -0.000001268 0.000004642 18 1 -0.000004732 -0.000005118 0.000004120 19 1 0.000013274 -0.000001788 0.000006966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614366 RMS 0.000162050 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 = 0.000000008 at pt 20 Maximum DWI gradient std dev = 0.008283889 at pt 34 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 12.20435 # 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 0.055364 -1.329750 1.808472 2 6 0 0.224879 0.005866 1.853678 3 6 0 1.497181 -1.545264 -0.144776 4 6 0 0.713220 -2.129087 0.781784 5 1 0 -0.566416 -1.857413 2.529927 6 1 0 0.542687 -3.204151 0.798012 7 6 0 1.075661 0.721931 0.886868 8 6 0 1.725595 -0.089762 -0.176131 9 1 0 1.990907 -2.129287 -0.922523 10 1 0 -0.254889 0.616570 2.619108 11 8 0 -1.475601 -0.681304 -1.742202 12 8 0 -2.058746 1.618695 -0.611457 13 16 0 -1.929816 0.226885 -0.769314 14 6 0 1.238179 2.051668 0.988373 15 6 0 2.485465 0.452396 -1.142341 16 1 0 2.685486 1.510725 -1.225603 17 1 0 2.956887 -0.127690 -1.922126 18 1 0 1.848899 2.634469 0.313840 19 1 0 0.763711 2.652563 1.750546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347089 0.000000 3 C 2.437306 2.831710 0.000000 4 C 1.458013 2.438332 1.346833 0.000000 5 H 1.088824 2.134308 3.392626 2.183411 0.000000 6 H 2.184466 3.394060 2.133499 1.088626 2.458321 7 C 2.469768 1.473533 2.526290 2.875884 3.471178 8 C 2.875046 2.526147 1.473650 2.470091 3.962405 9 H 3.441500 3.922375 1.090751 2.130058 4.305024 10 H 2.131091 1.090421 3.922032 3.442619 2.495114 11 O 3.920666 4.036605 3.483624 3.641088 4.523377 12 O 4.361060 3.727337 4.782577 4.865263 4.917181 13 S 3.606804 3.401712 3.908308 3.865508 4.133782 14 C 3.674997 2.441482 3.780084 4.218646 4.573168 15 C 4.217669 3.779652 2.441820 3.675209 5.304220 16 H 4.918480 4.219142 3.452437 4.600833 6.001935 17 H 4.876591 4.662445 2.701708 4.043607 5.935182 18 H 4.600622 3.452259 4.219503 4.919371 5.560737 19 H 4.045235 2.702958 4.663902 4.879060 4.766189 6 7 8 9 10 6 H 0.000000 7 C 3.963089 0.000000 8 C 3.470972 1.487019 0.000000 9 H 2.492573 3.498716 2.187957 0.000000 10 H 4.307020 2.186806 3.497796 5.012632 0.000000 11 O 4.109858 3.923011 3.612500 3.845154 4.711224 12 O 5.658082 3.587989 4.174873 5.526646 3.833367 13 S 4.510188 3.467117 3.716740 4.576799 3.799821 14 C 5.305053 1.343472 2.485834 4.658166 2.635916 15 C 4.572712 2.485535 1.343465 2.637801 4.656714 16 H 5.560275 2.770608 2.141107 3.718062 4.922105 17 H 4.763625 3.485873 2.136824 2.436947 5.611793 18 H 6.002508 2.141042 2.770688 4.923630 3.716463 19 H 5.937783 2.137894 3.486782 5.614036 2.436640 11 12 13 14 15 11 O 0.000000 12 O 2.628428 0.000000 13 S 1.406282 1.406654 0.000000 14 C 4.721205 3.690072 4.056537 0.000000 15 C 4.163551 4.721434 4.436746 2.941656 0.000000 16 H 4.731439 4.785036 4.812219 2.699817 1.080278 17 H 4.470549 5.470309 5.033345 4.021761 1.080186 18 H 5.125813 4.142181 4.609596 1.080570 2.699467 19 H 5.322450 3.822853 4.414600 1.080324 4.021687 16 17 18 19 16 H 0.000000 17 H 1.800890 0.000000 18 H 2.081481 3.722459 0.000000 19 H 3.722160 5.101798 1.800579 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1951145 0.7732682 0.7101937 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6213121762 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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_exo_ircPM6.chk" B after Tr= 0.000532 -0.000097 0.000473 Rot= 1.000000 0.000012 -0.000061 0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126429354769E-01 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.94D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.84D-07 Max=1.13D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.15D-07 Max=2.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.48D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.70D-09 Max=8.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000252515 -0.000040686 0.000203561 2 6 0.000266644 -0.000029014 0.000206713 3 6 0.000037108 -0.000019248 0.000063403 4 6 0.000124056 -0.000011221 0.000121531 5 1 0.000031872 -0.000002180 0.000017709 6 1 0.000008105 -0.000000073 0.000009811 7 6 0.000140245 -0.000021335 0.000124106 8 6 0.000080575 -0.000020983 0.000079987 9 1 -0.000007677 0.000002706 0.000004977 10 1 0.000034307 -0.000006217 0.000017897 11 8 -0.000399233 0.000121129 -0.000376390 12 8 -0.000198000 0.000005314 -0.000100478 13 16 -0.000550438 0.000074437 -0.000527894 14 6 0.000089503 -0.000016807 0.000063991 15 6 0.000072661 -0.000024082 0.000068264 16 1 0.000009254 -0.000003564 0.000007433 17 1 0.000001757 -0.000000902 0.000004547 18 1 -0.000005996 -0.000005586 0.000004530 19 1 0.000012743 -0.000001689 0.000006302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550438 RMS 0.000150157 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 = 0.000000009 at pt 22 Maximum DWI gradient std dev = 0.010189083 at pt 51 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 12.50947 # 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 0.067886 -1.331411 1.819143 2 6 0 0.238264 0.004061 1.864564 3 6 0 1.499029 -1.545933 -0.142078 4 6 0 0.719185 -2.130063 0.787745 5 1 0 -0.549714 -1.859474 2.543873 6 1 0 0.547473 -3.204956 0.803419 7 6 0 1.082872 0.720767 0.892847 8 6 0 1.729582 -0.090757 -0.172240 9 1 0 1.988067 -2.129498 -0.923128 10 1 0 -0.236834 0.614255 2.633292 11 8 0 -1.490467 -0.677127 -1.756805 12 8 0 -2.066383 1.619409 -0.615213 13 16 0 -1.939997 0.228136 -0.779107 14 6 0 1.242544 2.051052 0.991681 15 6 0 2.489101 0.451171 -1.138864 16 1 0 2.691218 1.509196 -1.220924 17 1 0 2.958279 -0.128798 -1.920082 18 1 0 1.848274 2.634473 0.313195 19 1 0 0.770529 2.651805 1.755473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347063 0.000000 3 C 2.437330 2.831717 0.000000 4 C 1.458019 2.438301 1.346823 0.000000 5 H 1.088813 2.134276 3.392637 2.183418 0.000000 6 H 2.184461 3.394029 2.133490 1.088635 2.458317 7 C 2.469748 1.473521 2.526299 2.875856 3.471148 8 C 2.875077 2.526182 1.473636 2.470069 3.962427 9 H 3.441525 3.922386 1.090755 2.130058 4.305038 10 H 2.131035 1.090411 3.922028 3.442571 2.495040 11 O 3.955244 4.070239 3.507029 3.669921 4.558376 12 O 4.380472 3.751006 4.791181 4.877112 4.937888 13 S 3.635201 3.432788 3.921738 3.884247 4.163316 14 C 3.674993 2.441449 3.780145 4.218675 4.573150 15 C 4.217782 3.779782 2.441772 3.675213 5.304341 16 H 4.918631 4.219319 3.452397 4.600856 6.002106 17 H 4.876726 4.662583 2.701664 4.043629 5.935331 18 H 4.600641 3.452237 4.219602 4.919435 5.560740 19 H 4.045216 2.702916 4.663949 4.879078 4.766158 6 7 8 9 10 6 H 0.000000 7 C 3.963073 0.000000 8 C 3.470955 1.487016 0.000000 9 H 2.492567 3.498736 2.187946 0.000000 10 H 4.306964 2.186805 3.497835 5.012633 0.000000 11 O 4.134957 3.949282 3.636398 3.860648 4.744703 12 O 5.667386 3.605497 4.186914 5.530613 3.861394 13 S 4.525264 3.489391 3.733068 4.583543 3.833317 14 C 5.305110 1.343474 2.485813 4.658251 2.635874 15 C 4.572707 2.485560 1.343471 2.637694 4.656874 16 H 5.560292 2.770636 2.141105 3.717956 4.922336 17 H 4.763633 3.485897 2.136842 2.436807 5.611959 18 H 6.002611 2.141053 2.770670 4.923764 3.716424 19 H 5.937829 2.137894 3.486762 5.614104 2.436588 11 12 13 14 15 11 O 0.000000 12 O 2.628496 0.000000 13 S 1.406226 1.406583 0.000000 14 C 4.739883 3.703704 4.072749 0.000000 15 C 4.182328 4.731958 4.449279 2.941555 0.000000 16 H 4.749070 4.797270 4.825398 2.699609 1.080279 17 H 4.485384 5.477786 5.042057 4.021673 1.080182 18 H 5.137974 4.149317 4.618937 1.080570 2.699248 19 H 5.341347 3.838497 4.432293 1.080314 4.021624 16 17 18 19 16 H 0.000000 17 H 1.800880 0.000000 18 H 2.080943 3.722271 0.000000 19 H 3.722034 5.101735 1.800555 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1934955 0.7659694 0.7047398 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2069708855 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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_exo_ircPM6.chk" B after Tr= 0.000523 -0.000093 0.000477 Rot= 1.000000 0.000011 -0.000063 0.000005 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127219505314E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=7.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.92D-06 Max=4.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.74D-07 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.13D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.42D-08 Max=6.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.61D-09 Max=8.77D-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 0.000239829 -0.000038605 0.000191988 2 6 0.000255651 -0.000025895 0.000197385 3 6 0.000022109 -0.000016515 0.000055093 4 6 0.000107978 -0.000006386 0.000111383 5 1 0.000031316 -0.000001789 0.000015890 6 1 0.000006375 0.000000617 0.000008961 7 6 0.000129842 -0.000018912 0.000118433 8 6 0.000070716 -0.000019060 0.000074265 9 1 -0.000009794 0.000003840 0.000005319 10 1 0.000034217 -0.000006628 0.000015994 11 8 -0.000373525 0.000115864 -0.000353329 12 8 -0.000190050 0.000002347 -0.000098453 13 16 -0.000488514 0.000060646 -0.000489796 14 6 0.000080966 -0.000015249 0.000059118 15 6 0.000067568 -0.000022078 0.000065253 16 1 0.000009075 -0.000003938 0.000007406 17 1 0.000001251 -0.000000550 0.000004474 18 1 -0.000007199 -0.000006100 0.000005011 19 1 0.000012188 -0.000001609 0.000005605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489796 RMS 0.000138902 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 = 0.000000009 at pt 16 Maximum DWI gradient std dev = 0.012501961 at pt 51 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 12.81459 # 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 0.080573 -1.333039 1.830021 2 6 0 0.251979 0.002268 1.875739 3 6 0 1.500262 -1.546489 -0.139652 4 6 0 0.724745 -2.130939 0.793570 5 1 0 -0.532583 -1.861526 2.558193 6 1 0 0.551596 -3.205621 0.808538 7 6 0 1.090067 0.719646 0.898903 8 6 0 1.733351 -0.091701 -0.168389 9 1 0 1.984170 -2.129541 -0.924280 10 1 0 -0.218038 0.611904 2.648012 11 8 0 -1.505359 -0.672928 -1.771611 12 8 0 -2.074246 1.619972 -0.619159 13 16 0 -1.949674 0.229284 -0.788786 14 6 0 1.246753 2.050490 0.994975 15 6 0 2.492716 0.449949 -1.135296 16 1 0 2.697269 1.507617 -1.215945 17 1 0 2.959505 -0.129892 -1.918035 18 1 0 1.847205 2.634552 0.312359 19 1 0 0.777347 2.651093 1.760477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347039 0.000000 3 C 2.437353 2.831724 0.000000 4 C 1.458024 2.438272 1.346815 0.000000 5 H 1.088804 2.134246 3.392650 2.183427 0.000000 6 H 2.184457 3.394000 2.133483 1.088644 2.458318 7 C 2.469731 1.473510 2.526307 2.875829 3.471121 8 C 2.875107 2.526214 1.473623 2.470049 3.962447 9 H 3.441551 3.922398 1.090760 2.130061 4.305055 10 H 2.130981 1.090403 3.922026 3.442526 2.494967 11 O 3.990323 4.104545 3.529895 3.698556 4.594155 12 O 4.400227 3.775288 4.799324 4.888710 4.959145 13 S 3.663456 3.463886 3.934057 3.902182 4.193078 14 C 3.674989 2.441421 3.780199 4.218697 4.573134 15 C 4.217889 3.779902 2.441729 3.675218 5.304452 16 H 4.918773 4.219482 3.452361 4.600879 6.002265 17 H 4.876857 4.662712 2.701626 4.043654 5.935474 18 H 4.600659 3.452220 4.219691 4.919490 5.560744 19 H 4.045199 2.702882 4.663989 4.879089 4.766130 6 7 8 9 10 6 H 0.000000 7 C 3.963059 0.000000 8 C 3.470941 1.487014 0.000000 9 H 2.492563 3.498755 2.187938 0.000000 10 H 4.306913 2.186808 3.497870 5.012636 0.000000 11 O 4.159659 3.975820 3.660244 3.875113 4.779232 12 O 5.676240 3.623254 4.198906 5.533776 3.890516 13 S 4.539424 3.511236 3.748680 4.588850 3.867369 14 C 5.305158 1.343476 2.485795 4.658324 2.635845 15 C 4.572705 2.485584 1.343477 2.637597 4.657021 16 H 5.560310 2.770663 2.141104 3.717862 4.922548 17 H 4.763647 3.485921 2.136860 2.436683 5.612114 18 H 6.002701 2.141065 2.770656 4.923883 3.716397 19 H 5.937865 2.137894 3.486744 5.614161 2.436555 11 12 13 14 15 11 O 0.000000 12 O 2.628529 0.000000 13 S 1.406181 1.406522 0.000000 14 C 4.758689 3.717500 4.088489 0.000000 15 C 4.201233 4.742625 4.461345 2.941463 0.000000 16 H 4.767140 4.810002 4.838458 2.699420 1.080281 17 H 4.500149 5.485229 5.050173 4.021592 1.080179 18 H 5.149955 4.156305 4.627540 1.080571 2.699051 19 H 5.360551 3.854537 4.449780 1.080305 4.021570 16 17 18 19 16 H 0.000000 17 H 1.800870 0.000000 18 H 2.080457 3.722098 0.000000 19 H 3.721924 5.101679 1.800532 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1919174 0.7588307 0.6993906 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.7986496800 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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_exo_ircPM6.chk" B after Tr= 0.000514 -0.000088 0.000481 Rot= 1.000000 0.000010 -0.000066 0.000007 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127955946770E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=7.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=4.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.67D-07 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.10D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.37D-08 Max=6.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.53D-09 Max=8.58D-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 0.000227383 -0.000036818 0.000180171 2 6 0.000244436 -0.000022989 0.000187626 3 6 0.000009121 -0.000014107 0.000047995 4 6 0.000093437 -0.000001896 0.000102213 5 1 0.000030739 -0.000001420 0.000013989 6 1 0.000004840 0.000001314 0.000008250 7 6 0.000119735 -0.000016681 0.000112797 8 6 0.000061728 -0.000017423 0.000068871 9 1 -0.000011657 0.000004980 0.000005896 10 1 0.000034040 -0.000007086 0.000013923 11 8 -0.000350368 0.000111433 -0.000330724 12 8 -0.000182595 0.000000041 -0.000096032 13 16 -0.000429080 0.000047681 -0.000453688 14 6 0.000072710 -0.000013967 0.000054318 15 6 0.000062645 -0.000020264 0.000062204 16 1 0.000008809 -0.000004382 0.000007323 17 1 0.000000799 -0.000000211 0.000004418 18 1 -0.000008341 -0.000006660 0.000005559 19 1 0.000011621 -0.000001545 0.000004890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453688 RMS 0.000128298 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 = 0.000000011 at pt 8 Maximum DWI gradient std dev = 0.015262641 at pt 51 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 13.11971 # 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 0.093412 -1.334635 1.841083 2 6 0 0.266003 0.000483 1.887176 3 6 0 1.500895 -1.546934 -0.137483 4 6 0 0.729905 -2.131718 0.799263 5 1 0 -0.515042 -1.863574 2.572851 6 1 0 0.555069 -3.206147 0.813383 7 6 0 1.097233 0.718565 0.905026 8 6 0 1.736899 -0.092595 -0.164578 9 1 0 1.979246 -2.129418 -0.925939 10 1 0 -0.198529 0.609515 2.663226 11 8 0 -1.520315 -0.668703 -1.786622 12 8 0 -2.082355 1.620389 -0.623290 13 16 0 -1.958794 0.230336 -0.798331 14 6 0 1.250783 2.049980 0.998242 15 6 0 2.496305 0.448727 -1.131643 16 1 0 2.703619 1.505981 -1.210682 17 1 0 2.960566 -0.130978 -1.915981 18 1 0 1.845671 2.634703 0.311333 19 1 0 0.784130 2.650424 1.765539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347017 0.000000 3 C 2.437376 2.831732 0.000000 4 C 1.458030 2.438246 1.346808 0.000000 5 H 1.088796 2.134219 3.392665 2.183439 0.000000 6 H 2.184456 3.393975 2.133477 1.088653 2.458325 7 C 2.469715 1.473501 2.526312 2.875800 3.471097 8 C 2.875133 2.526241 1.473612 2.470030 3.962464 9 H 3.441578 3.922410 1.090765 2.130066 4.305075 10 H 2.130931 1.090395 3.922026 3.442485 2.494898 11 O 4.025894 4.139509 3.552275 3.727023 4.630690 12 O 4.420324 3.800173 4.807039 4.900078 4.980942 13 S 3.691503 3.494925 3.945232 3.919274 4.223002 14 C 3.674984 2.441399 3.780240 4.218708 4.573120 15 C 4.217982 3.780005 2.441691 3.675223 5.304547 16 H 4.918897 4.219623 3.452331 4.600899 6.002399 17 H 4.876976 4.662827 2.701596 4.043681 5.935600 18 H 4.600673 3.452209 4.219762 4.919530 5.560748 19 H 4.045182 2.702857 4.664017 4.879088 4.766107 6 7 8 9 10 6 H 0.000000 7 C 3.963042 0.000000 8 C 3.470927 1.487013 0.000000 9 H 2.492562 3.498769 2.187933 0.000000 10 H 4.306867 2.186815 3.497902 5.012640 0.000000 11 O 4.184001 4.002629 3.684069 3.888623 4.814779 12 O 5.684671 3.641265 4.210870 5.536176 3.920695 13 S 4.552641 3.532576 3.763518 4.592698 3.901882 14 C 5.305191 1.343477 2.485777 4.658379 2.635833 15 C 4.572705 2.485606 1.343481 2.637517 4.657146 16 H 5.560328 2.770689 2.141103 3.717784 4.922731 17 H 4.763665 3.485945 2.136877 2.436582 5.612249 18 H 6.002769 2.141078 2.770645 4.923975 3.716388 19 H 5.937886 2.137894 3.486728 5.614200 2.436549 11 12 13 14 15 11 O 0.000000 12 O 2.628530 0.000000 13 S 1.406149 1.406468 0.000000 14 C 4.777623 3.731450 4.103676 0.000000 15 C 4.220294 4.753455 4.472884 2.941385 0.000000 16 H 4.785663 4.823242 4.851329 2.699262 1.080283 17 H 4.514883 5.492666 5.057646 4.021521 1.080177 18 H 5.161760 4.163141 4.635330 1.080573 2.698887 19 H 5.380048 3.870945 4.466977 1.080297 4.021526 16 17 18 19 16 H 0.000000 17 H 1.800861 0.000000 18 H 2.080052 3.721949 0.000000 19 H 3.721838 5.101632 1.800509 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1903897 0.7518555 0.6941481 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3965829091 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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_exo_ircPM6.chk" B after Tr= 0.000504 -0.000084 0.000484 Rot= 1.000000 0.000009 -0.000068 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) = -0.128641634118E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=1.10D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.07D-07 Max=2.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.32D-08 Max=6.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.45D-09 Max=8.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000215250 -0.000035314 0.000168236 2 6 0.000233134 -0.000020285 0.000177578 3 6 -0.000002049 -0.000011992 0.000041964 4 6 0.000080321 0.000002267 0.000093924 5 1 0.000030146 -0.000001072 0.000012028 6 1 0.000003479 0.000002015 0.000007663 7 6 0.000109971 -0.000014627 0.000107260 8 6 0.000053555 -0.000016045 0.000063786 9 1 -0.000013284 0.000006120 0.000006666 10 1 0.000033793 -0.000007585 0.000011712 11 8 -0.000329310 0.000107773 -0.000308324 12 8 -0.000175508 -0.000001787 -0.000093293 13 16 -0.000372652 0.000035630 -0.000419855 14 6 0.000064767 -0.000012951 0.000049614 15 6 0.000057906 -0.000018616 0.000059142 16 1 0.000008470 -0.000004887 0.000007195 17 1 0.000000395 0.000000114 0.000004374 18 1 -0.000009429 -0.000007262 0.000006164 19 1 0.000011045 -0.000001495 0.000004164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419855 RMS 0.000118370 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 = 0.000000011 at pt 20 Maximum DWI gradient std dev = 0.018513045 at pt 51 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 13.42483 # 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 0.106391 -1.336206 1.852308 2 6 0 0.280319 -0.001296 1.898849 3 6 0 1.500940 -1.547269 -0.135556 4 6 0 0.734669 -2.132401 0.804829 5 1 0 -0.497110 -1.865625 2.587810 6 1 0 0.557903 -3.206536 0.817971 7 6 0 1.104355 0.717523 0.911204 8 6 0 1.740225 -0.093442 -0.160808 9 1 0 1.973326 -2.129127 -0.928068 10 1 0 -0.178333 0.607082 2.678890 11 8 0 -1.535359 -0.664451 -1.801829 12 8 0 -2.090729 1.620668 -0.627602 13 16 0 -1.967309 0.231298 -0.807724 14 6 0 1.254608 2.049517 1.001474 15 6 0 2.499860 0.447499 -1.127911 16 1 0 2.710248 1.504280 -1.205155 17 1 0 2.961466 -0.132061 -1.913919 18 1 0 1.843650 2.634920 0.310117 19 1 0 0.790844 2.649795 1.770639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346997 0.000000 3 C 2.437400 2.831740 0.000000 4 C 1.458037 2.438221 1.346802 0.000000 5 H 1.088789 2.134194 3.392680 2.183454 0.000000 6 H 2.184457 3.393952 2.133472 1.088662 2.458338 7 C 2.469699 1.473492 2.526315 2.875769 3.471074 8 C 2.875154 2.526263 1.473603 2.470010 3.962474 9 H 3.441607 3.922422 1.090771 2.130073 4.305099 10 H 2.130886 1.090390 3.922026 3.442447 2.494833 11 O 4.061935 4.175103 3.574206 3.755339 4.667946 12 O 4.440764 3.825649 4.814355 4.911237 5.003272 13 S 3.719284 3.525829 3.955233 3.935490 4.253026 14 C 3.674975 2.441384 3.780262 4.218702 4.573108 15 C 4.218056 3.780087 2.441661 3.675223 5.304616 16 H 4.918995 4.219734 3.452306 4.600913 6.002499 17 H 4.877077 4.662923 2.701578 4.043708 5.935701 18 H 4.600681 3.452204 4.219807 4.919545 5.560751 19 H 4.045164 2.702843 4.664028 4.879072 4.766090 6 7 8 9 10 6 H 0.000000 7 C 3.963022 0.000000 8 C 3.470914 1.487012 0.000000 9 H 2.492566 3.498777 2.187929 0.000000 10 H 4.306825 2.186824 3.497926 5.012646 0.000000 11 O 4.208004 4.029701 3.707890 3.901231 4.851305 12 O 5.692699 3.659529 4.222828 5.537850 3.951898 13 S 4.564897 3.553343 3.777535 4.595073 3.936766 14 C 5.305202 1.343478 2.485759 4.658407 2.635842 15 C 4.572704 2.485626 1.343484 2.637457 4.657243 16 H 5.560343 2.770714 2.141103 3.717725 4.922872 17 H 4.763689 3.485968 2.136894 2.436513 5.612358 18 H 6.002805 2.141092 2.770637 4.924029 3.716400 19 H 5.937883 2.137895 3.486713 5.614212 2.436576 11 12 13 14 15 11 O 0.000000 12 O 2.628500 0.000000 13 S 1.406127 1.406423 0.000000 14 C 4.796670 3.745540 4.118236 0.000000 15 C 4.239527 4.764466 4.483845 2.941325 0.000000 16 H 4.804643 4.836992 4.863947 2.699145 1.080285 17 H 4.529617 5.500122 5.064437 4.021463 1.080175 18 H 5.173380 4.169815 4.642239 1.080575 2.698767 19 H 5.399812 3.887688 4.483803 1.080290 4.021497 16 17 18 19 16 H 0.000000 17 H 1.800853 0.000000 18 H 2.079757 3.721832 0.000000 19 H 3.721783 5.101597 1.800485 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1889224 0.7450469 0.6890145 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0010525904 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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_exo_ircPM6.chk" B after Tr= 0.000494 -0.000081 0.000486 Rot= 1.000000 0.000008 -0.000070 0.000010 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129279469473E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=4.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.54D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.04D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.27D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.38D-09 Max=8.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000203510 -0.000034076 0.000156294 2 6 0.000221880 -0.000017780 0.000167378 3 6 -0.000011589 -0.000010135 0.000036854 4 6 0.000068531 0.000006126 0.000086460 5 1 0.000029552 -0.000000750 0.000010028 6 1 0.000002282 0.000002716 0.000007187 7 6 0.000100587 -0.000012732 0.000101862 8 6 0.000046139 -0.000014902 0.000058995 9 1 -0.000014698 0.000007254 0.000007600 10 1 0.000033494 -0.000008120 0.000009391 11 8 -0.000309943 0.000104788 -0.000285972 12 8 -0.000168679 -0.000003329 -0.000090297 13 16 -0.000319725 0.000024634 -0.000388548 14 6 0.000057173 -0.000012193 0.000045040 15 6 0.000053369 -0.000017118 0.000056094 16 1 0.000008073 -0.000005442 0.000007029 17 1 0.000000037 0.000000424 0.000004342 18 1 -0.000010462 -0.000007907 0.000006828 19 1 0.000010469 -0.000001458 0.000003436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388548 RMS 0.000109142 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 = 0.000000011 at pt 26 Maximum DWI gradient std dev = 0.022300283 at pt 50 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 13.72995 # 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 0.119499 -1.337755 1.863674 2 6 0 0.294913 -0.003077 1.910734 3 6 0 1.500410 -1.547496 -0.133856 4 6 0 0.739041 -2.132992 0.810269 5 1 0 -0.478802 -1.867687 2.603037 6 1 0 0.560109 -3.206791 0.822314 7 6 0 1.111420 0.716515 0.917425 8 6 0 1.743328 -0.094246 -0.157081 9 1 0 1.966437 -2.128669 -0.930632 10 1 0 -0.157474 0.604599 2.694963 11 8 0 -1.550505 -0.660172 -1.817213 12 8 0 -2.099380 1.620817 -0.632087 13 16 0 -1.975184 0.232178 -0.816956 14 6 0 1.258203 2.049099 1.004658 15 6 0 2.503375 0.446260 -1.124106 16 1 0 2.717138 1.502509 -1.199380 17 1 0 2.962206 -0.133147 -1.911849 18 1 0 1.841117 2.635198 0.308710 19 1 0 0.797452 2.649203 1.775758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346979 0.000000 3 C 2.437424 2.831749 0.000000 4 C 1.458045 2.438198 1.346797 0.000000 5 H 1.088783 2.134172 3.392696 2.183471 0.000000 6 H 2.184459 3.393932 2.133468 1.088672 2.458356 7 C 2.469681 1.473486 2.526311 2.875732 3.471051 8 C 2.875167 2.526277 1.473595 2.469988 3.962475 9 H 3.441638 3.922435 1.090777 2.130084 4.305128 10 H 2.130844 1.090385 3.922029 3.442414 2.494774 11 O 4.098410 4.211286 3.595708 3.783501 4.705874 12 O 4.461547 3.851702 4.821300 4.922206 5.026128 13 S 3.746754 3.556540 3.964041 3.950811 4.283099 14 C 3.674961 2.441378 3.780260 4.218672 4.573096 15 C 4.218105 3.780140 2.441638 3.675217 5.304651 16 H 4.919058 4.219807 3.452288 4.600915 6.002552 17 H 4.877155 4.662994 2.701571 4.043732 5.935770 18 H 4.600679 3.452206 4.219819 4.919529 5.560750 19 H 4.045144 2.702841 4.664017 4.879033 4.766079 6 7 8 9 10 6 H 0.000000 7 C 3.962994 0.000000 8 C 3.470901 1.487012 0.000000 9 H 2.492574 3.498777 2.187929 0.000000 10 H 4.306789 2.186838 3.497941 5.012653 0.000000 11 O 4.231674 4.057013 3.731708 3.912977 4.888754 12 O 5.700348 3.678042 4.234794 5.538831 3.984088 13 S 4.576180 3.573483 3.790688 4.595965 3.971944 14 C 5.305182 1.343478 2.485742 4.658399 2.635878 15 C 4.572703 2.485643 1.343486 2.637422 4.657303 16 H 5.560353 2.770736 2.141103 3.717691 4.922961 17 H 4.763717 3.485989 2.136911 2.436483 5.612432 18 H 6.002800 2.141107 2.770630 4.924033 3.716437 19 H 5.937849 2.137895 3.486698 5.614190 2.436643 11 12 13 14 15 11 O 0.000000 12 O 2.628441 0.000000 13 S 1.406114 1.406385 0.000000 14 C 4.815801 3.759751 4.132102 0.000000 15 C 4.258936 4.775670 4.494181 2.941289 0.000000 16 H 4.824073 4.851254 4.876256 2.699080 1.080288 17 H 4.544367 5.507617 5.070511 4.021422 1.080175 18 H 5.184796 4.176313 4.648202 1.080577 2.698702 19 H 5.419807 3.904733 4.500188 1.080283 4.021485 16 17 18 19 16 H 0.000000 17 H 1.800844 0.000000 18 H 2.079599 3.721755 0.000000 19 H 3.721767 5.101576 1.800462 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1875255 0.7384079 0.6839916 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6123829072 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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_exo_ircPM6.chk" B after Tr= 0.000482 -0.000078 0.000487 Rot= 1.000000 0.000007 -0.000072 0.000012 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129872319020E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.87D-06 Max=4.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.47D-07 Max=1.08D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.02D-07 Max=2.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.23D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.32D-09 Max=8.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000192230 -0.000033091 0.000144452 2 6 0.000210811 -0.000015465 0.000157156 3 6 -0.000019671 -0.000008518 0.000032552 4 6 0.000057975 0.000009699 0.000079755 5 1 0.000028965 -0.000000448 0.000008007 6 1 0.000001235 0.000003416 0.000006809 7 6 0.000091625 -0.000010971 0.000096660 8 6 0.000039448 -0.000013965 0.000054479 9 1 -0.000015917 0.000008378 0.000008668 10 1 0.000033156 -0.000008689 0.000006982 11 8 -0.000291906 0.000102347 -0.000263598 12 8 -0.000162006 -0.000004775 -0.000087105 13 16 -0.000270747 0.000014868 -0.000359939 14 6 0.000049966 -0.000011688 0.000040623 15 6 0.000049038 -0.000015756 0.000053089 16 1 0.000007625 -0.000006038 0.000006834 17 1 -0.000000281 0.000000721 0.000004316 18 1 -0.000011445 -0.000008595 0.000007545 19 1 0.000009899 -0.000001431 0.000002715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359939 RMS 0.000100628 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 = 0.000000013 at pt 7 Maximum DWI gradient std dev = 0.026670280 at pt 67 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 14.03507 # 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 0.132728 -1.339290 1.875162 2 6 0 0.309770 -0.004863 1.922806 3 6 0 1.499316 -1.547616 -0.132372 4 6 0 0.743029 -2.133493 0.815587 5 1 0 -0.460132 -1.869768 2.618498 6 1 0 0.561701 -3.206913 0.826425 7 6 0 1.118416 0.715539 0.923678 8 6 0 1.746206 -0.095010 -0.153400 9 1 0 1.958606 -2.128042 -0.933601 10 1 0 -0.135972 0.602059 2.711406 11 8 0 -1.565753 -0.655873 -1.832740 12 8 0 -2.108319 1.620846 -0.636737 13 16 0 -1.982394 0.232988 -0.826021 14 6 0 1.261544 2.048719 1.007786 15 6 0 2.506844 0.445007 -1.120234 16 1 0 2.724269 1.500660 -1.193374 17 1 0 2.962789 -0.134239 -1.909770 18 1 0 1.838046 2.635533 0.307111 19 1 0 0.803922 2.648643 1.780880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346963 0.000000 3 C 2.437449 2.831760 0.000000 4 C 1.458055 2.438178 1.346792 0.000000 5 H 1.088778 2.134152 3.392713 2.183491 0.000000 6 H 2.184464 3.393913 2.133467 1.088682 2.458379 7 C 2.469660 1.473480 2.526301 2.875687 3.471028 8 C 2.875171 2.526283 1.473588 2.469962 3.962463 9 H 3.441672 3.922449 1.090783 2.130098 4.305160 10 H 2.130807 1.090381 3.922033 3.442385 2.494722 11 O 4.135267 4.248003 3.616781 3.811491 4.744413 12 O 4.482671 3.878318 4.827895 4.933000 5.049501 13 S 3.773882 3.587010 3.971650 3.965228 4.313186 14 C 3.674939 2.441381 3.780228 4.218613 4.573085 15 C 4.218120 3.780160 2.441625 3.675202 5.304644 16 H 4.919076 4.219832 3.452278 4.600902 6.002546 17 H 4.877203 4.663034 2.701580 4.043751 5.935795 18 H 4.600664 3.452216 4.219789 4.919473 5.560744 19 H 4.045120 2.702855 4.663979 4.878967 4.766075 6 7 8 9 10 6 H 0.000000 7 C 3.962956 0.000000 8 C 3.470886 1.487013 0.000000 9 H 2.492589 3.498764 2.187932 0.000000 10 H 4.306759 2.186856 3.497944 5.012662 0.000000 11 O 4.255000 4.084528 3.755505 3.923880 4.927061 12 O 5.707636 3.696796 4.246780 5.539149 4.017231 13 S 4.586492 3.592954 3.802953 4.595379 4.007352 14 C 5.305125 1.343477 2.485724 4.658348 2.635944 15 C 4.572700 2.485658 1.343487 2.637418 4.657318 16 H 5.560354 2.770756 2.141102 3.717687 4.922984 17 H 4.763750 3.486010 2.136926 2.436501 5.612462 18 H 6.002743 2.141122 2.770626 4.923976 3.716504 19 H 5.937777 2.137895 3.486684 5.614126 2.436757 11 12 13 14 15 11 O 0.000000 12 O 2.628355 0.000000 13 S 1.406111 1.406355 0.000000 14 C 4.834978 3.774058 4.145221 0.000000 15 C 4.278509 4.787076 4.503861 2.941281 0.000000 16 H 4.843935 4.866025 4.888211 2.699080 1.080290 17 H 4.559136 5.515168 5.075845 4.021402 1.080176 18 H 5.195975 4.182612 4.653167 1.080579 2.698705 19 H 5.439985 3.922039 4.516068 1.080278 4.021494 16 17 18 19 16 H 0.000000 17 H 1.800836 0.000000 18 H 2.079610 3.721726 0.000000 19 H 3.721798 5.101572 1.800439 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1862088 0.7319407 0.6790805 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2309243489 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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_exo_ircPM6.chk" B after Tr= 0.000470 -0.000075 0.000488 Rot= 1.000000 0.000006 -0.000074 0.000013 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130422997469E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=4.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.41D-07 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.99D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.18D-08 Max=5.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.26D-09 Max=7.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000181479 -0.000032336 0.000132813 2 6 0.000200022 -0.000013331 0.000147014 3 6 -0.000026460 -0.000007113 0.000028952 4 6 0.000048578 0.000013003 0.000073749 5 1 0.000028395 -0.000000169 0.000005978 6 1 0.000000327 0.000004114 0.000006522 7 6 0.000083122 -0.000009329 0.000091694 8 6 0.000033429 -0.000013215 0.000050237 9 1 -0.000016962 0.000009488 0.000009849 10 1 0.000032796 -0.000009289 0.000004508 11 8 -0.000274867 0.000100287 -0.000241237 12 8 -0.000155400 -0.000006283 -0.000083777 13 16 -0.000226096 0.000006508 -0.000334074 14 6 0.000043176 -0.000011426 0.000036392 15 6 0.000044924 -0.000014511 0.000050145 16 1 0.000007137 -0.000006665 0.000006617 17 1 -0.000000562 0.000001006 0.000004294 18 1 -0.000012380 -0.000009326 0.000008315 19 1 0.000009342 -0.000001414 0.000002008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334074 RMS 0.000092827 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 = 0.000000013 at pt 9 Maximum DWI gradient std dev = 0.031753820 at pt 287 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 14.34018 # 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 0.146074 -1.340817 1.886752 2 6 0 0.324881 -0.006664 1.935045 3 6 0 1.497670 -1.547632 -0.131092 4 6 0 0.746638 -2.133908 0.820784 5 1 0 -0.441107 -1.871880 2.634162 6 1 0 0.562690 -3.206905 0.830315 7 6 0 1.125330 0.714589 0.929954 8 6 0 1.748858 -0.095736 -0.149767 9 1 0 1.949857 -2.127243 -0.936946 10 1 0 -0.113845 0.599453 2.728181 11 8 0 -1.581089 -0.651561 -1.848366 12 8 0 -2.117548 1.620764 -0.641544 13 16 0 -1.988925 0.233742 -0.834922 14 6 0 1.264608 2.048374 1.010848 15 6 0 2.510258 0.443735 -1.116304 16 1 0 2.731620 1.498728 -1.187153 17 1 0 2.963215 -0.135341 -1.907685 18 1 0 1.834413 2.635917 0.305320 19 1 0 0.810221 2.648109 1.785988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346948 0.000000 3 C 2.437474 2.831773 0.000000 4 C 1.458066 2.438159 1.346788 0.000000 5 H 1.088775 2.134135 3.392731 2.183514 0.000000 6 H 2.184471 3.393895 2.133467 1.088693 2.458407 7 C 2.469635 1.473476 2.526282 2.875632 3.471004 8 C 2.875161 2.526278 1.473582 2.469931 3.962435 9 H 3.441710 3.922464 1.090789 2.130116 4.305197 10 H 2.130776 1.090378 3.922040 3.442361 2.494679 11 O 4.172442 4.285186 3.637408 3.839274 4.783492 12 O 4.504135 3.905483 4.834160 4.943635 5.073388 13 S 3.800654 3.617211 3.978067 3.978747 4.343262 14 C 3.674907 2.441395 3.780159 4.218519 4.573074 15 C 4.218096 3.780140 2.441622 3.675175 5.304585 16 H 4.919040 4.219801 3.452276 4.600871 6.002470 17 H 4.877213 4.663039 2.701605 4.043764 5.935768 18 H 4.600634 3.452235 4.219708 4.919369 5.560731 19 H 4.045092 2.702886 4.663906 4.878867 4.766080 6 7 8 9 10 6 H 0.000000 7 C 3.962904 0.000000 8 C 3.470868 1.487014 0.000000 9 H 2.492611 3.498738 2.187938 0.000000 10 H 4.306734 2.186877 3.497933 5.012672 0.000000 11 O 4.277956 4.112193 3.779250 3.933943 4.966148 12 O 5.714582 3.715780 4.258793 5.538827 4.051290 13 S 4.595847 3.611729 3.814318 4.593328 4.042942 14 C 5.305021 1.343475 2.485706 4.658244 2.636046 15 C 4.572693 2.485670 1.343486 2.637451 4.657277 16 H 5.560344 2.770773 2.141100 3.717718 4.922927 17 H 4.763788 3.486029 2.136939 2.436576 5.612439 18 H 6.002622 2.141137 2.770623 4.923845 3.716605 19 H 5.937657 2.137893 3.486670 5.614011 2.436928 11 12 13 14 15 11 O 0.000000 12 O 2.628245 0.000000 13 S 1.406115 1.406332 0.000000 14 C 4.854148 3.788434 4.157552 0.000000 15 C 4.298222 4.798686 4.512862 2.941307 0.000000 16 H 4.864197 4.881292 4.899776 2.699156 1.080292 17 H 4.573915 5.522786 5.080426 4.021406 1.080177 18 H 5.206873 4.188685 4.657093 1.080580 2.698786 19 H 5.460285 3.939566 4.531397 1.080274 4.021528 16 17 18 19 16 H 0.000000 17 H 1.800829 0.000000 18 H 2.079821 3.721755 0.000000 19 H 3.721884 5.101588 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): 1.1849819 0.7256465 0.6742817 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8570350416 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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_exo_ircPM6.chk" B after Tr= 0.000457 -0.000073 0.000488 Rot= 1.000000 0.000006 -0.000076 0.000014 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130934234692E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.50D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=4.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.34D-07 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.14D-08 Max=5.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.21D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000171303 -0.000031807 0.000121446 2 6 0.000189601 -0.000011359 0.000137033 3 6 -0.000032097 -0.000005900 0.000025965 4 6 0.000040263 0.000016064 0.000068405 5 1 0.000027852 0.000000093 0.000003952 6 1 -0.000000455 0.000004807 0.000006314 7 6 0.000075082 -0.000007791 0.000086992 8 6 0.000028031 -0.000012631 0.000046247 9 1 -0.000017852 0.000010585 0.000011124 10 1 0.000032422 -0.000009912 0.000001988 11 8 -0.000258523 0.000098405 -0.000219021 12 8 -0.000148788 -0.000007975 -0.000080370 13 16 -0.000186061 -0.000000267 -0.000310860 14 6 0.000036850 -0.000011397 0.000032385 15 6 0.000041028 -0.000013369 0.000047278 16 1 0.000006618 -0.000007316 0.000006385 17 1 -0.000000810 0.000001278 0.000004277 18 1 -0.000013269 -0.000010102 0.000009139 19 1 0.000008805 -0.000001406 0.000001321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310860 RMS 0.000085718 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.037584405 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 14.64530 # 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 0.159534 -1.342344 1.898426 2 6 0 0.340238 -0.008486 1.947428 3 6 0 1.495485 -1.547544 -0.130007 4 6 0 0.749878 -2.134240 0.825862 5 1 0 -0.421730 -1.874034 2.649999 6 1 0 0.563094 -3.206770 0.833996 7 6 0 1.132154 0.713662 0.936242 8 6 0 1.751284 -0.096428 -0.146185 9 1 0 1.940213 -2.126270 -0.940640 10 1 0 -0.091107 0.596770 2.745252 11 8 0 -1.596488 -0.647248 -1.864039 12 8 0 -2.127064 1.620583 -0.646497 13 16 0 -1.994783 0.234456 -0.843671 14 6 0 1.267374 2.048056 1.013839 15 6 0 2.513612 0.442441 -1.112322 16 1 0 2.739173 1.496707 -1.180734 17 1 0 2.963482 -0.136454 -1.905597 18 1 0 1.830194 2.636344 0.303341 19 1 0 0.816320 2.647593 1.791071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346934 0.000000 3 C 2.437502 2.831789 0.000000 4 C 1.458080 2.438144 1.346785 0.000000 5 H 1.088772 2.134121 3.392749 2.183540 0.000000 6 H 2.184481 3.393879 2.133469 1.088703 2.458441 7 C 2.469605 1.473473 2.526252 2.875564 3.470978 8 C 2.875136 2.526261 1.473578 2.469893 3.962388 9 H 3.441751 3.922482 1.090794 2.130139 4.305239 10 H 2.130751 1.090375 3.922049 3.442344 2.494646 11 O 4.209859 4.322754 3.657554 3.866801 4.823028 12 O 4.525936 3.933178 4.840108 4.954123 5.097784 13 S 3.827072 3.647133 3.983316 3.991394 4.373323 14 C 3.674863 2.441421 3.780047 4.218382 4.573061 15 C 4.218026 3.780074 2.441631 3.675133 5.304465 16 H 4.918941 4.219703 3.452282 4.600816 6.002310 17 H 4.877180 4.663002 2.701649 4.043768 5.935680 18 H 4.600583 3.452263 4.219566 4.919206 5.560709 19 H 4.045058 2.702936 4.663795 4.878727 4.766093 6 7 8 9 10 6 H 0.000000 7 C 3.962836 0.000000 8 C 3.470847 1.487016 0.000000 9 H 2.492643 3.498694 2.187947 0.000000 10 H 4.306715 2.186903 3.497904 5.012684 0.000000 11 O 4.300505 4.139944 3.802894 3.943149 5.005928 12 O 5.721202 3.734979 4.270833 5.537884 4.086230 13 S 4.604274 3.629802 3.824786 4.589839 4.078679 14 C 5.304862 1.343471 2.485686 4.658079 2.636189 15 C 4.572681 2.485680 1.343482 2.637525 4.657172 16 H 5.560320 2.770787 2.141097 3.717788 4.922777 17 H 4.763830 3.486046 2.136951 2.436717 5.612355 18 H 6.002427 2.141152 2.770621 4.923625 3.716745 19 H 5.937482 2.137890 3.486656 5.613836 2.437162 11 12 13 14 15 11 O 0.000000 12 O 2.628112 0.000000 13 S 1.406126 1.406316 0.000000 14 C 4.873248 3.802849 4.169072 0.000000 15 C 4.318035 4.810498 4.521179 2.941372 0.000000 16 H 4.884814 4.897042 4.910930 2.699320 1.080294 17 H 4.588678 5.530477 5.084256 4.021440 1.080180 18 H 5.217438 4.194503 4.659953 1.080582 2.698958 19 H 5.480643 3.957272 4.546141 1.080271 4.021591 16 17 18 19 16 H 0.000000 17 H 1.800821 0.000000 18 H 2.080263 3.721849 0.000000 19 H 3.722033 5.101626 1.800392 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1838540 0.7195253 0.6695944 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.4910482721 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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_exo_ircPM6.chk" B after Tr= 0.000443 -0.000071 0.000487 Rot= 1.000000 0.000005 -0.000077 0.000015 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131408633307E-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=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=7.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.83D-06 Max=4.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.28D-07 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.96D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.10D-08 Max=5.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.17D-09 Max=7.61D-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 0.000161707 -0.000031487 0.000110402 2 6 0.000179599 -0.000009539 0.000127262 3 6 -0.000036698 -0.000004877 0.000023531 4 6 0.000032963 0.000018905 0.000063667 5 1 0.000027341 0.000000340 0.000001933 6 1 -0.000001121 0.000005494 0.000006175 7 6 0.000067530 -0.000006353 0.000082573 8 6 0.000023223 -0.000012188 0.000042498 9 1 -0.000018609 0.000011669 0.000012481 10 1 0.000032038 -0.000010547 -0.000000543 11 8 -0.000242618 0.000096473 -0.000197162 12 8 -0.000142118 -0.000009901 -0.000076938 13 16 -0.000150802 -0.000005325 -0.000290077 14 6 0.000030999 -0.000011584 0.000028621 15 6 0.000037334 -0.000012312 0.000044494 16 1 0.000006071 -0.000007987 0.000006138 17 1 -0.000001029 0.000001542 0.000004268 18 1 -0.000014112 -0.000010917 0.000010011 19 1 0.000008302 -0.000001406 0.000000667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290077 RMS 0.000079258 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 = 0.000000014 at pt 12 Maximum DWI gradient std dev = 0.044153661 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 14.95042 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001497 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.009535 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.02268 -14.95042 2 -0.02263 -14.64530 3 -0.02258 -14.34018 4 -0.02252 -14.03507 5 -0.02246 -13.72995 6 -0.02240 -13.42483 7 -0.02233 -13.11971 8 -0.02226 -12.81459 9 -0.02218 -12.50947 10 -0.02209 -12.20435 11 -0.02200 -11.89923 12 -0.02191 -11.59411 13 -0.02180 -11.28899 14 -0.02169 -10.98387 15 -0.02157 -10.67875 16 -0.02144 -10.37363 17 -0.02131 -10.06851 18 -0.02116 -9.76339 19 -0.02100 -9.45827 20 -0.02083 -9.15314 21 -0.02064 -8.84802 22 -0.02044 -8.54289 23 -0.02022 -8.23776 24 -0.01998 -7.93263 25 -0.01972 -7.62750 26 -0.01944 -7.32238 27 -0.01913 -7.01726 28 -0.01880 -6.71214 29 -0.01843 -6.40703 30 -0.01803 -6.10193 31 -0.01759 -5.79683 32 -0.01712 -5.49173 33 -0.01659 -5.18663 34 -0.01602 -4.88153 35 -0.01540 -4.57642 36 -0.01471 -4.27130 37 -0.01396 -3.96618 38 -0.01314 -3.66105 39 -0.01224 -3.35592 40 -0.01126 -3.05078 41 -0.01020 -2.74565 42 -0.00906 -2.44052 43 -0.00783 -2.13540 44 -0.00653 -1.83029 45 -0.00518 -1.52520 46 -0.00380 -1.22012 47 -0.00246 -0.91506 48 -0.00126 -0.61002 49 -0.00036 -0.30502 50 0.00000 0.00000 51 -0.00046 0.30509 52 -0.00199 0.61015 53 -0.00470 0.91525 54 -0.00847 1.22035 55 -0.01300 1.52544 56 -0.01786 1.83050 57 -0.02262 2.13546 58 -0.02692 2.44017 59 -0.03055 2.74450 60 -0.03346 3.04862 61 -0.03574 3.35278 62 -0.03746 3.65664 63 -0.03871 3.96000 64 -0.03964 4.26357 65 -0.04035 4.56765 66 -0.04090 4.87205 67 -0.04131 5.17668 68 -0.04161 5.48147 69 -0.04179 5.78616 70 -0.04188 6.08718 -------------------------------------------------------------------------- Total number of points: 69 Total number of gradient calculations: 70 Total number of Hessian calculations: 70 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.159534 -1.342344 1.898426 2 6 0 0.340238 -0.008486 1.947428 3 6 0 1.495485 -1.547544 -0.130007 4 6 0 0.749878 -2.134240 0.825862 5 1 0 -0.421730 -1.874034 2.649999 6 1 0 0.563094 -3.206770 0.833996 7 6 0 1.132154 0.713662 0.936242 8 6 0 1.751284 -0.096428 -0.146185 9 1 0 1.940213 -2.126270 -0.940640 10 1 0 -0.091107 0.596770 2.745252 11 8 0 -1.596488 -0.647248 -1.864039 12 8 0 -2.127064 1.620583 -0.646497 13 16 0 -1.994783 0.234456 -0.843671 14 6 0 1.267374 2.048056 1.013839 15 6 0 2.513612 0.442441 -1.112322 16 1 0 2.739173 1.496707 -1.180734 17 1 0 2.963482 -0.136454 -1.905597 18 1 0 1.830194 2.636344 0.303341 19 1 0 0.816320 2.647593 1.791071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346934 0.000000 3 C 2.437502 2.831789 0.000000 4 C 1.458080 2.438144 1.346785 0.000000 5 H 1.088772 2.134121 3.392749 2.183540 0.000000 6 H 2.184481 3.393879 2.133469 1.088703 2.458441 7 C 2.469605 1.473473 2.526252 2.875564 3.470978 8 C 2.875136 2.526261 1.473578 2.469893 3.962388 9 H 3.441751 3.922482 1.090794 2.130139 4.305239 10 H 2.130751 1.090375 3.922049 3.442344 2.494646 11 O 4.209859 4.322754 3.657554 3.866801 4.823028 12 O 4.525936 3.933178 4.840108 4.954123 5.097784 13 S 3.827072 3.647133 3.983316 3.991394 4.373323 14 C 3.674863 2.441421 3.780047 4.218382 4.573061 15 C 4.218026 3.780074 2.441631 3.675133 5.304465 16 H 4.918941 4.219703 3.452282 4.600816 6.002310 17 H 4.877180 4.663002 2.701649 4.043768 5.935680 18 H 4.600583 3.452263 4.219566 4.919206 5.560709 19 H 4.045058 2.702936 4.663795 4.878727 4.766093 6 7 8 9 10 6 H 0.000000 7 C 3.962836 0.000000 8 C 3.470847 1.487016 0.000000 9 H 2.492643 3.498694 2.187947 0.000000 10 H 4.306715 2.186903 3.497904 5.012684 0.000000 11 O 4.300505 4.139944 3.802894 3.943149 5.005928 12 O 5.721202 3.734979 4.270833 5.537884 4.086230 13 S 4.604274 3.629802 3.824786 4.589839 4.078679 14 C 5.304862 1.343471 2.485686 4.658079 2.636189 15 C 4.572681 2.485680 1.343482 2.637525 4.657172 16 H 5.560320 2.770787 2.141097 3.717788 4.922777 17 H 4.763830 3.486046 2.136951 2.436717 5.612355 18 H 6.002427 2.141152 2.770621 4.923625 3.716745 19 H 5.937482 2.137890 3.486656 5.613836 2.437162 11 12 13 14 15 11 O 0.000000 12 O 2.628112 0.000000 13 S 1.406126 1.406316 0.000000 14 C 4.873248 3.802849 4.169072 0.000000 15 C 4.318035 4.810498 4.521179 2.941372 0.000000 16 H 4.884814 4.897042 4.910930 2.699320 1.080294 17 H 4.588678 5.530477 5.084256 4.021440 1.080180 18 H 5.217438 4.194503 4.659953 1.080582 2.698958 19 H 5.480643 3.957272 4.546141 1.080271 4.021591 16 17 18 19 16 H 0.000000 17 H 1.800821 0.000000 18 H 2.080263 3.721849 0.000000 19 H 3.722033 5.101626 1.800392 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1838540 0.7195253 0.6695944 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18791 -1.11979 -1.09016 -1.01293 -0.99034 Alpha occ. eigenvalues -- -0.90308 -0.83645 -0.76737 -0.73636 -0.71973 Alpha occ. eigenvalues -- -0.62902 -0.60539 -0.59213 -0.56052 -0.54537 Alpha occ. eigenvalues -- -0.54082 -0.52826 -0.52406 -0.50572 -0.49315 Alpha occ. eigenvalues -- -0.48686 -0.44855 -0.44073 -0.44008 -0.42681 Alpha occ. eigenvalues -- -0.40082 -0.39845 -0.35217 -0.31891 Alpha virt. eigenvalues -- -0.02848 -0.01374 0.01563 0.03732 0.03872 Alpha virt. eigenvalues -- 0.09391 0.11306 0.13991 0.14255 0.15367 Alpha virt. eigenvalues -- 0.16714 0.18830 0.19675 0.19810 0.21133 Alpha virt. eigenvalues -- 0.21482 0.21774 0.21930 0.22186 0.22397 Alpha virt. eigenvalues -- 0.22759 0.22830 0.23975 0.30626 0.31412 Alpha virt. eigenvalues -- 0.31741 0.32912 0.35496 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.142629 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.177490 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.152240 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.152304 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.853949 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850906 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 3.960375 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.953004 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846279 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847356 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.569305 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572103 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 4.859347 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.343639 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.352669 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841590 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.841813 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841096 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 0.841906 Mulliken charges: 1 1 C -0.142629 2 C -0.177490 3 C -0.152240 4 C -0.152304 5 H 0.146051 6 H 0.149094 7 C 0.039625 8 C 0.046996 9 H 0.153721 10 H 0.152644 11 O -0.569305 12 O -0.572103 13 S 1.140653 14 C -0.343639 15 C -0.352669 16 H 0.158410 17 H 0.158187 18 H 0.158904 19 H 0.158094 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003422 2 C -0.024846 3 C 0.001481 4 C -0.003209 7 C 0.039625 8 C 0.046996 11 O -0.569305 12 O -0.572103 13 S 1.140653 14 C -0.026641 15 C -0.036072 APT charges: 1 1 C -0.142629 2 C -0.177490 3 C -0.152240 4 C -0.152304 5 H 0.146051 6 H 0.149094 7 C 0.039625 8 C 0.046996 9 H 0.153721 10 H 0.152644 11 O -0.569305 12 O -0.572103 13 S 1.140653 14 C -0.343639 15 C -0.352669 16 H 0.158410 17 H 0.158187 18 H 0.158904 19 H 0.158094 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.003422 2 C -0.024846 3 C 0.001481 4 C -0.003209 7 C 0.039625 8 C 0.046996 11 O -0.569305 12 O -0.572103 13 S 1.140653 14 C -0.026641 15 C -0.036072 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3207 Y= -0.2602 Z= 1.5562 Tot= 1.6101 N-N= 3.274910482721D+02 E-N=-5.836283474554D+02 KE=-3.417617187363D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 39.969 4.643 123.804 -33.575 14.508 67.074 This type of calculation cannot be archived. TERRY FORSTER, PORTLY ATLANTA BRAVES RELIEVER, ANNOUNCING THAT HE WAS GOING TO A FAT FARM: "A WAIST IS A TERRIBLE THING TO MIND." Job cpu time: 0 days 0 hours 3 minutes 28.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 15:34:14 2018.