Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4760. 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 16-Dec-2017 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercis e_3\Extension\E3x_IRC_vhp115.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.09009 1.42643 0. C 0.27661 2.62387 -0.59855 C 1.53365 2.7156 -1.37018 C 2.04172 1.42524 -1.9095 C 1.16149 0.24769 -1.67649 C 0.36034 0.20335 -0.54327 H 1.79714 4.82324 -1.15348 H -0.82417 1.4147 0.80832 H -0.14107 3.56457 -0.2346 C 2.15847 3.88831 -1.55374 C 3.21236 1.28758 -2.54661 H 1.36643 -0.65182 -2.25988 H -0.03338 -0.73695 -0.17041 H 3.56878 0.34658 -2.94117 H 3.89918 2.10505 -2.71679 H 3.0797 3.99561 -2.10574 O -2.27725 2.28822 -2.09689 S -0.91607 2.17367 -2.51887 O -0.17073 0.96281 -2.89777 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.090090 1.426426 0.000000 2 6 0 0.276609 2.623871 -0.598546 3 6 0 1.533647 2.715603 -1.370180 4 6 0 2.041723 1.425241 -1.909495 5 6 0 1.161486 0.247693 -1.676491 6 6 0 0.360337 0.203346 -0.543268 7 1 0 1.797138 4.823242 -1.153483 8 1 0 -0.824168 1.414704 0.808321 9 1 0 -0.141071 3.564573 -0.234600 10 6 0 2.158469 3.888312 -1.553739 11 6 0 3.212360 1.287581 -2.546610 12 1 0 1.366430 -0.651817 -2.259881 13 1 0 -0.033375 -0.736946 -0.170414 14 1 0 3.568779 0.346579 -2.941173 15 1 0 3.899184 2.105048 -2.716792 16 1 0 3.079701 3.995611 -2.105741 17 8 0 -2.277246 2.288218 -2.096894 18 16 0 -0.916070 2.173673 -2.518874 19 8 0 -0.170732 0.962805 -2.897770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388020 0.000000 3 C 2.485134 1.477829 0.000000 4 C 2.861957 2.504182 1.487964 0.000000 5 C 2.401349 2.755212 2.514540 1.488532 0.000000 6 C 1.412073 2.422603 2.893419 2.487300 1.388525 7 H 4.053457 2.730787 2.135071 3.489669 4.649004 8 H 1.091966 2.157097 3.463740 3.949679 3.388071 9 H 2.151583 1.091711 2.194305 3.485198 3.844138 10 C 3.678451 2.460204 1.341396 2.491367 3.776659 11 C 4.172610 3.768190 2.498262 1.339872 2.458568 12 H 3.398177 3.831172 3.486982 2.212004 1.091542 13 H 2.170815 3.402128 3.976819 3.464894 2.159971 14 H 4.817042 4.638140 3.496006 2.135362 2.721077 15 H 4.873992 4.228379 2.789607 2.136358 3.467994 16 H 4.591561 3.465636 2.137698 2.778977 4.232103 17 O 3.150127 2.979914 3.903034 4.408326 4.020617 18 S 2.754151 2.304956 2.759402 3.111275 2.955545 19 O 2.935731 2.871530 2.882835 2.466879 1.943634 6 7 8 9 10 6 C 0.000000 7 H 4.876494 0.000000 8 H 2.167310 4.726315 0.000000 9 H 3.412409 2.487016 2.485205 0.000000 10 C 4.222950 1.079286 4.538082 2.670734 0.000000 11 C 3.650066 4.055189 5.250265 4.666431 2.976622 12 H 2.165707 5.602312 4.299197 4.914496 4.662481 13 H 1.085439 5.935730 2.492564 4.303346 5.301960 14 H 4.008062 5.135665 5.873464 5.607496 4.056824 15 H 4.567725 3.775064 5.934059 4.961366 2.750057 16 H 4.921132 1.799093 5.512988 3.749711 1.079300 17 O 3.703686 4.890499 3.363738 3.108129 4.746671 18 S 3.068293 4.030633 3.413899 2.784445 3.650241 19 O 2.530315 4.670977 3.790290 3.723245 3.973687 11 12 13 14 15 11 C 0.000000 12 H 2.692756 0.000000 13 H 4.503311 2.516460 0.000000 14 H 1.080833 2.512229 4.671900 0.000000 15 H 1.081176 3.771461 5.479598 1.803255 0.000000 16 H 2.746887 4.955567 5.986136 3.775259 2.149224 17 O 5.598151 4.684735 4.230591 6.217618 6.210162 18 S 4.222542 3.641466 3.842671 4.861119 4.819808 19 O 3.416739 2.318787 3.216596 3.790193 4.231039 16 17 18 19 16 H 0.000000 17 O 5.622468 0.000000 18 S 4.410932 1.429681 0.000000 19 O 4.515588 2.614483 1.471493 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5587683 0.9422610 0.8590474 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7647935034 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.644061865358E-02 A.U. after 20 cycles NFock= 19 Conv=0.95D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.42D-04 Max=5.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.56D-05 Max=3.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.55D-06 Max=8.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.98D-07 Max=7.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.44D-07 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=3.27D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.23D-09 Max=5.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17073 -1.10937 -1.07009 -1.01843 -0.99499 Alpha occ. eigenvalues -- -0.90240 -0.85086 -0.77493 -0.74984 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61213 -0.60350 -0.58617 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52822 -0.52117 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44430 -0.43759 -0.42662 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35053 -0.31414 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01497 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09707 0.13078 0.13465 0.14824 Alpha virt. eigenvalues -- 0.16324 0.16933 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22191 0.22623 0.23368 0.26996 0.28010 Alpha virt. eigenvalues -- 0.28578 0.29139 0.32246 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.996855 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.349688 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.900570 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.008106 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.877112 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.353762 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.838672 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853437 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.828587 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.400766 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.327574 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854871 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.827419 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841807 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839671 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838106 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.628697 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.810149 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.624151 Mulliken charges: 1 1 C 0.003145 2 C -0.349688 3 C 0.099430 4 C -0.008106 5 C 0.122888 6 C -0.353762 7 H 0.161328 8 H 0.146563 9 H 0.171413 10 C -0.400766 11 C -0.327574 12 H 0.145129 13 H 0.172581 14 H 0.158193 15 H 0.160329 16 H 0.161894 17 O -0.628697 18 S 1.189851 19 O -0.624151 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149708 2 C -0.178275 3 C 0.099430 4 C -0.008106 5 C 0.268017 6 C -0.181181 10 C -0.077544 11 C -0.009052 17 O -0.628697 18 S 1.189851 19 O -0.624151 APT charges: 1 1 C 0.003145 2 C -0.349688 3 C 0.099430 4 C -0.008106 5 C 0.122888 6 C -0.353762 7 H 0.161328 8 H 0.146563 9 H 0.171413 10 C -0.400766 11 C -0.327574 12 H 0.145129 13 H 0.172581 14 H 0.158193 15 H 0.160329 16 H 0.161894 17 O -0.628697 18 S 1.189851 19 O -0.624151 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.149708 2 C -0.178275 3 C 0.099430 4 C -0.008106 5 C 0.268017 6 C -0.181181 10 C -0.077544 11 C -0.009052 17 O -0.628697 18 S 1.189851 19 O -0.624151 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4731 Y= 0.3383 Z= 0.0811 Tot= 2.4975 N-N= 3.477647935034D+02 E-N=-6.237570969255D+02 KE=-3.449016871887D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 95.241 -15.579 98.099 -20.912 3.371 65.977 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004170 -0.000021633 0.000007273 2 6 -0.000004947 0.000016540 -0.000011387 3 6 0.000008277 0.000001942 0.000000734 4 6 0.000001350 0.000000108 -0.000001882 5 6 0.000008069 -0.000001318 -0.000005989 6 6 -0.000008931 0.000005710 0.000008377 7 1 0.000000056 -0.000000139 -0.000000146 8 1 0.000000984 -0.000000239 0.000000987 9 1 0.000002835 0.000002288 0.000005902 10 6 -0.000002096 -0.000002340 -0.000001343 11 6 0.000000956 0.000000533 0.000001492 12 1 -0.000003970 0.000001116 -0.000002323 13 1 0.000000481 -0.000000288 0.000001077 14 1 -0.000000105 0.000000255 0.000000092 15 1 -0.000000405 -0.000000311 -0.000000018 16 1 -0.000000102 -0.000000051 -0.000000507 17 8 -0.000004629 0.000000168 0.000002922 18 16 -0.000005368 0.000009615 -0.000002407 19 8 0.000011714 -0.000011955 -0.000002854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021633 RMS 0.000005719 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3033 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.519816 -0.377153 1.747048 2 6 0 -0.163563 0.824136 1.132304 3 6 0 1.103232 0.917508 0.376671 4 6 0 1.611173 -0.372343 -0.163803 5 6 0 0.713080 -1.542278 0.051631 6 6 0 -0.073007 -1.592883 1.206337 7 1 0 1.366821 3.024686 0.593900 8 1 0 -1.244135 -0.381572 2.564278 9 1 0 -0.576749 1.763130 1.505767 10 6 0 1.729239 2.089662 0.194973 11 6 0 2.782751 -0.512686 -0.797689 12 1 0 0.921736 -2.445867 -0.525017 13 1 0 -0.450324 -2.537860 1.583481 14 1 0 3.137059 -1.453324 -1.195053 15 1 0 3.473368 0.303194 -0.961802 16 1 0 2.652431 2.196613 -0.353564 17 8 0 -2.706051 0.487022 -0.348285 18 16 0 -1.341340 0.376723 -0.765345 19 8 0 -0.586525 -0.844938 -1.135757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395680 0.000000 3 C 2.487643 1.477996 0.000000 4 C 2.862253 2.502228 1.487895 0.000000 5 C 2.398330 2.745227 2.511656 1.490546 0.000000 6 C 1.403569 2.419848 2.893777 2.490675 1.397798 7 H 4.057297 2.733930 2.134682 3.489073 4.645276 8 H 1.092026 2.161462 3.461700 3.949088 3.389885 9 H 2.154593 1.091745 2.193689 3.483491 3.834565 10 C 3.681354 2.462285 1.341210 2.490809 3.774137 11 C 4.171451 3.767324 2.499071 1.339441 2.462710 12 H 3.394102 3.823285 3.486872 2.214791 1.092032 13 H 2.168003 3.404234 3.976116 3.462981 2.165931 14 H 4.815272 4.636543 3.496800 2.135492 2.727234 15 H 4.873014 4.228940 2.790419 2.135632 3.471600 16 H 4.593473 3.467177 2.137608 2.778447 4.231379 17 O 3.149102 2.961425 3.901477 4.405788 3.996055 18 S 2.748700 2.277808 2.751833 3.104881 2.927568 19 O 2.921273 2.847597 2.872096 2.449065 1.893449 6 7 8 9 10 6 C 0.000000 7 H 4.875462 0.000000 8 H 2.163982 4.722507 0.000000 9 H 3.406793 2.490077 2.483063 0.000000 10 C 4.222806 1.079241 4.534485 2.672524 0.000000 11 C 3.652164 4.056400 5.247458 4.665992 2.977831 12 H 2.171332 5.601521 4.300703 4.907667 4.662775 13 H 1.085167 5.934914 2.498334 4.303550 5.300227 14 H 4.011319 5.136797 5.871634 5.606459 4.057941 15 H 4.568667 3.776807 5.929332 4.962233 2.751651 16 H 4.921543 1.798940 5.508545 3.751349 1.079173 17 O 3.698077 4.890372 3.372636 3.098369 4.747145 18 S 3.061951 4.024102 3.416263 2.768515 3.644836 19 O 2.511678 4.667040 3.786478 3.712110 3.968058 11 12 13 14 15 11 C 0.000000 12 H 2.697205 0.000000 13 H 4.497119 2.517295 0.000000 14 H 1.080848 2.518283 4.665382 0.000000 15 H 1.081456 3.776102 5.472241 1.803571 0.000000 16 H 2.748551 4.957553 5.982848 3.776905 2.151495 17 O 5.597171 4.668395 4.239096 6.214813 6.212522 18 S 4.219030 3.625781 3.847816 4.856931 4.819276 19 O 3.402455 2.282724 3.206055 3.773425 4.222701 16 17 18 19 16 H 0.000000 17 O 5.624595 0.000000 18 S 4.408148 1.431273 0.000000 19 O 4.511507 2.624237 1.483039 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5650055 0.9463730 0.8609613 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.1019331220 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\E3x_IRC_vhp115.chk" B after Tr= -0.812056 -3.399864 3.302718 Rot= 1.000000 -0.000015 -0.000027 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.603968154189E-02 A.U. after 16 cycles NFock= 15 Conv=0.21D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.93D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.66D-04 Max=5.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.16D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=3.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.63D-06 Max=7.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.18D-06 Max=2.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.37D-07 Max=8.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.64D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=3.68D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.81D-09 Max=6.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000078957 -0.001381905 0.000064938 2 6 -0.001965269 0.000181917 -0.003546800 3 6 -0.000037535 0.000190901 -0.000074283 4 6 0.000046860 0.000197470 -0.000288843 5 6 -0.003622311 0.002007483 -0.004348378 6 6 -0.001003856 0.000639495 0.000839666 7 1 -0.000006687 0.000009091 -0.000003114 8 1 0.000230585 0.000058874 0.000107909 9 1 -0.000054676 -0.000041630 -0.000068521 10 6 0.000088067 0.000052759 0.000176664 11 6 0.000005698 -0.000189614 0.000231820 12 1 -0.000143102 0.000024432 -0.000136999 13 1 0.000272960 0.000022039 0.000088545 14 1 -0.000027515 -0.000006339 -0.000015781 15 1 0.000043832 -0.000052832 0.000097871 16 1 0.000033877 0.000001448 0.000058532 17 8 0.000203201 -0.000491093 0.000277009 18 16 0.001911644 0.001762553 0.003121555 19 8 0.004103185 -0.002985050 0.003418211 ------------------------------------------------------------------- Cartesian Forces: Max 0.004348378 RMS 0.001397940 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 = 0.000005734 at pt 43 Maximum DWI gradient std dev = 0.037777574 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 0.30318 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.519906 -0.382478 1.746946 2 6 0 -0.173485 0.823747 1.115462 3 6 0 1.103149 0.918292 0.376447 4 6 0 1.611220 -0.371068 -0.165038 5 6 0 0.694590 -1.532644 0.031514 6 6 0 -0.077028 -1.589872 1.209135 7 1 0 1.366341 3.025145 0.593370 8 1 0 -1.233272 -0.378321 2.573553 9 1 0 -0.580481 1.760664 1.500935 10 6 0 1.729780 2.090015 0.195709 11 6 0 2.783069 -0.513609 -0.796755 12 1 0 0.910864 -2.442287 -0.534157 13 1 0 -0.435901 -2.539949 1.590246 14 1 0 3.135647 -1.453881 -1.196551 15 1 0 3.476623 0.301032 -0.956185 16 1 0 2.654382 2.196778 -0.350246 17 8 0 -2.705553 0.485273 -0.347162 18 16 0 -1.337465 0.379545 -0.759846 19 8 0 -0.571870 -0.855159 -1.122890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404905 0.000000 3 C 2.490899 1.478133 0.000000 4 C 2.863129 2.500487 1.487882 0.000000 5 C 2.395953 2.735156 2.508583 1.492683 0.000000 6 C 1.393981 2.417362 2.894318 2.494798 1.409064 7 H 4.062088 2.736750 2.134280 3.488468 4.641161 8 H 1.091873 2.166597 3.459384 3.948552 3.392798 9 H 2.158066 1.091810 2.192869 3.481853 3.825034 10 C 3.685192 2.464102 1.340994 2.490205 3.771238 11 C 4.171001 3.766471 2.499775 1.338885 2.467023 12 H 3.390184 3.816285 3.487072 2.217362 1.092798 13 H 2.164785 3.407159 3.975100 3.460603 2.173090 14 H 4.814057 4.635013 3.497510 2.135505 2.733697 15 H 4.873022 4.229450 2.791111 2.134798 3.475287 16 H 4.596399 3.468479 2.137506 2.777827 4.230262 17 O 3.148862 2.943671 3.900939 4.404658 3.971947 18 S 2.744647 2.251431 2.745543 3.100316 2.900339 19 O 2.908966 2.826243 2.863360 2.432633 1.842703 6 7 8 9 10 6 C 0.000000 7 H 4.874512 0.000000 8 H 2.160184 4.718336 0.000000 9 H 3.400692 2.492530 2.480302 0.000000 10 C 4.222932 1.079208 4.530618 2.673835 0.000000 11 C 3.655419 4.057381 5.244832 4.665315 2.978802 12 H 2.177524 5.601035 4.302922 4.902092 4.663163 13 H 1.084750 5.933980 2.505061 4.303969 5.298252 14 H 4.015855 5.137697 5.870090 5.605296 4.058824 15 H 4.570838 3.778254 5.924836 4.962667 2.752959 16 H 4.922498 1.798791 5.503961 3.752520 1.079052 17 O 3.692890 4.890385 3.382896 3.091604 4.747850 18 S 3.056828 4.017581 3.420054 2.755294 3.639613 19 O 2.494597 4.664650 3.785303 3.705005 3.963627 11 12 13 14 15 11 C 0.000000 12 H 2.700723 0.000000 13 H 4.490612 2.517221 0.000000 14 H 1.080861 2.522968 4.658512 0.000000 15 H 1.081700 3.779818 5.464735 1.803818 0.000000 16 H 2.749933 4.959295 5.979293 3.778249 2.153392 17 O 5.596862 4.656613 4.249335 6.213002 6.214833 18 S 4.216382 3.615060 3.854764 4.853956 4.818729 19 O 3.388013 2.250352 3.196579 3.756271 4.213652 16 17 18 19 16 H 0.000000 17 O 5.626558 0.000000 18 S 4.405104 1.432882 0.000000 19 O 4.507771 2.636496 1.497475 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5703070 0.9499470 0.8625493 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.3863961316 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\E3x_IRC_vhp115.chk" B after Tr= 0.000148 0.000001 0.000106 Rot= 1.000000 -0.000001 -0.000039 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.467987585318E-02 A.U. after 16 cycles NFock= 15 Conv=0.28D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.73D-03 Max=7.40D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.79D-04 Max=4.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.98D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.16D-05 Max=3.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=6.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.10D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.41D-07 Max=9.43D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.76D-07 Max=1.72D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.87D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.87D-09 Max=8.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000181868 -0.002530768 0.000169920 2 6 -0.004559236 0.000003031 -0.007852816 3 6 -0.000000400 0.000369248 -0.000113184 4 6 0.000101176 0.000511460 -0.000548817 5 6 -0.008480418 0.004530559 -0.009520402 6 6 -0.001948157 0.001225928 0.001451747 7 1 -0.000020309 0.000023428 -0.000019961 8 1 0.000489069 0.000137556 0.000312742 9 1 -0.000142976 -0.000107860 -0.000187974 10 6 0.000214681 0.000141892 0.000362041 11 6 0.000104660 -0.000403816 0.000455918 12 1 -0.000369335 0.000124341 -0.000307293 13 1 0.000607462 -0.000017937 0.000234033 14 1 -0.000059583 -0.000015174 -0.000051041 15 1 0.000115526 -0.000097206 0.000212435 16 1 0.000080839 0.000003518 0.000124972 17 8 0.000338145 -0.001071897 0.000700934 18 16 0.004500117 0.003899908 0.006874833 19 8 0.009210608 -0.006726210 0.007701913 ------------------------------------------------------------------- Cartesian Forces: Max 0.009520402 RMS 0.003122570 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 = 0.000004629 at pt 69 Maximum DWI gradient std dev = 0.012303331 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 = 0.30315 NET REACTION COORDINATE UP TO THIS POINT = 0.60633 # 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 -0.520148 -0.387811 1.747191 2 6 0 -0.183298 0.823489 1.098709 3 6 0 1.103209 0.919007 0.376311 4 6 0 1.611473 -0.369904 -0.166053 5 6 0 0.676232 -1.522903 0.011297 6 6 0 -0.081085 -1.587042 1.212105 7 1 0 1.365805 3.025635 0.592748 8 1 0 -1.221853 -0.374782 2.583231 9 1 0 -0.583980 1.758204 1.496381 10 6 0 1.730269 2.090346 0.196432 11 6 0 2.783393 -0.514457 -0.795854 12 1 0 0.901584 -2.439126 -0.541910 13 1 0 -0.420772 -2.542096 1.597055 14 1 0 3.134274 -1.454378 -1.197980 15 1 0 3.479709 0.298936 -0.951008 16 1 0 2.656253 2.196910 -0.347095 17 8 0 -2.705177 0.483593 -0.345955 18 16 0 -1.333820 0.382727 -0.754394 19 8 0 -0.557076 -0.866105 -1.110686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414654 0.000000 3 C 2.494469 1.478541 0.000000 4 C 2.864373 2.499003 1.487879 0.000000 5 C 2.394386 2.725218 2.505688 1.495170 0.000000 6 C 1.384647 2.415360 2.895062 2.499099 1.421120 7 H 4.067084 2.739555 2.133936 3.487953 4.637110 8 H 1.091569 2.172154 3.456921 3.947952 3.396432 9 H 2.161564 1.091961 2.192126 3.480308 3.815661 10 C 3.689240 2.465922 1.340744 2.489646 3.768400 11 C 4.170911 3.765731 2.500362 1.338261 2.471555 12 H 3.386620 3.809627 3.487239 2.219659 1.093748 13 H 2.161795 3.410558 3.973911 3.457888 2.181009 14 H 4.813149 4.633546 3.498082 2.135388 2.740259 15 H 4.873474 4.230144 2.791776 2.133965 3.479168 16 H 4.599602 3.469825 2.137357 2.777206 4.229176 17 O 3.148803 2.926168 3.900649 4.403895 3.948112 18 S 2.741116 2.225300 2.739562 3.096344 2.873676 19 O 2.897859 2.806397 2.855579 2.416847 1.792004 6 7 8 9 10 6 C 0.000000 7 H 4.873795 0.000000 8 H 2.156597 4.713898 0.000000 9 H 3.394758 2.494914 2.477449 0.000000 10 C 4.223242 1.079197 4.526443 2.675058 0.000000 11 C 3.658903 4.058328 5.242110 4.664604 2.979715 12 H 2.183633 5.600585 4.305462 4.896846 4.663473 13 H 1.084298 5.932969 2.512275 4.304573 5.296059 14 H 4.020528 5.138551 5.868469 5.604077 4.059641 15 H 4.573316 3.779770 5.920255 4.963138 2.754325 16 H 4.923658 1.798707 5.499101 3.753661 1.078991 17 O 3.687945 4.890402 3.393698 3.085176 4.748581 18 S 3.052286 4.010951 3.424338 2.742295 3.634374 19 O 2.478240 4.663131 3.785280 3.699259 3.959938 11 12 13 14 15 11 C 0.000000 12 H 2.703708 0.000000 13 H 4.483749 2.516823 0.000000 14 H 1.080867 2.526868 4.651205 0.000000 15 H 1.081913 3.782997 5.456907 1.804004 0.000000 16 H 2.751193 4.960810 5.975448 3.779472 2.155248 17 O 5.596688 4.646441 4.260117 6.211351 6.217154 18 S 4.214036 3.606249 3.862325 4.851349 4.818271 19 O 3.373649 2.219367 3.187379 3.738950 4.204574 16 17 18 19 16 H 0.000000 17 O 5.628533 0.000000 18 S 4.402026 1.434440 0.000000 19 O 4.504510 2.649687 1.513227 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5751341 0.9533030 0.8639754 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.6495161184 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\E3x_IRC_vhp115.chk" B after Tr= 0.000178 -0.000001 0.000122 Rot= 1.000000 0.000006 -0.000042 -0.000011 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.222726162912E-02 A.U. after 16 cycles NFock= 15 Conv=0.30D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.67D-03 Max=6.55D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.73D-04 Max=4.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.49D-05 Max=7.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=2.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.57D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.00D-07 Max=8.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=1.69D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=3.72D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.34D-09 Max=8.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000347649 -0.003657814 0.000417520 2 6 -0.007316765 -0.000202667 -0.012378556 3 6 0.000108675 0.000519898 -0.000128284 4 6 0.000249758 0.000800107 -0.000717034 5 6 -0.013599903 0.007242600 -0.014913955 6 6 -0.002889596 0.001754143 0.002075735 7 1 -0.000037548 0.000038998 -0.000042059 8 1 0.000787072 0.000236586 0.000561622 9 1 -0.000225545 -0.000165734 -0.000292394 10 6 0.000323675 0.000227348 0.000563279 11 6 0.000231637 -0.000603480 0.000688584 12 1 -0.000533429 0.000200795 -0.000427611 13 1 0.000998176 -0.000071162 0.000394265 14 1 -0.000091582 -0.000022518 -0.000084898 15 1 0.000183223 -0.000146148 0.000318678 16 1 0.000126491 0.000003929 0.000194152 17 8 0.000376874 -0.001673786 0.001224657 18 16 0.007036690 0.006681761 0.010822275 19 8 0.014619746 -0.011162857 0.011724024 ------------------------------------------------------------------- Cartesian Forces: Max 0.014913955 RMS 0.004944446 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 = 0.000002571 at pt 17 Maximum DWI gradient std dev = 0.006569765 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 0.90951 # 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 -0.520534 -0.392828 1.747728 2 6 0 -0.193206 0.823183 1.081969 3 6 0 1.103373 0.919662 0.376162 4 6 0 1.611839 -0.368819 -0.166933 5 6 0 0.657864 -1.513089 -0.008820 6 6 0 -0.084980 -1.584500 1.214947 7 1 0 1.365163 3.026195 0.591981 8 1 0 -1.209687 -0.370898 2.593391 9 1 0 -0.587602 1.755738 1.491678 10 6 0 1.730703 2.090666 0.197196 11 6 0 2.783737 -0.515272 -0.794930 12 1 0 0.893464 -2.436132 -0.548595 13 1 0 -0.404764 -2.544269 1.603892 14 1 0 3.132850 -1.454838 -1.199397 15 1 0 3.482773 0.296768 -0.945995 16 1 0 2.658177 2.196964 -0.343869 17 8 0 -2.704863 0.481890 -0.344659 18 16 0 -1.330252 0.386236 -0.748912 19 8 0 -0.542295 -0.877640 -1.099051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424451 0.000000 3 C 2.498178 1.479388 0.000000 4 C 2.865923 2.497762 1.487842 0.000000 5 C 2.393547 2.715200 2.502992 1.498139 0.000000 6 C 1.376098 2.413780 2.895957 2.503331 1.433361 7 H 4.072017 2.742602 2.133681 3.487538 4.633178 8 H 1.091127 2.177948 3.454257 3.947201 3.400566 9 H 2.164809 1.092277 2.191528 3.478833 3.806299 10 C 3.693232 2.467947 1.340456 2.489133 3.765697 11 C 4.171128 3.765156 2.500822 1.337600 2.476478 12 H 3.383427 3.802989 3.487204 2.221601 1.094930 13 H 2.159349 3.414219 3.972482 3.454720 2.189372 14 H 4.812548 4.632133 3.498486 2.135156 2.747075 15 H 4.874233 4.231143 2.792425 2.133152 3.483388 16 H 4.602826 3.471409 2.137139 2.776576 4.228239 17 O 3.148731 2.908637 3.900499 4.403318 3.924368 18 S 2.737845 2.199072 2.733655 3.092686 2.847416 19 O 2.887849 2.787743 2.848645 2.401674 1.741488 6 7 8 9 10 6 C 0.000000 7 H 4.873347 0.000000 8 H 2.153579 4.709112 0.000000 9 H 3.389159 2.497360 2.474538 0.000000 10 C 4.223668 1.079209 4.521829 2.676266 0.000000 11 C 3.662293 4.059293 5.239179 4.663903 2.980621 12 H 2.189226 5.600039 4.308191 4.891630 4.663590 13 H 1.083834 5.931836 2.520030 4.305355 5.293546 14 H 4.024959 5.139397 5.866667 5.602806 4.060428 15 H 4.575773 3.781457 5.915421 4.963748 2.755848 16 H 4.924865 1.798701 5.493795 3.754863 1.079008 17 O 3.683222 4.890389 3.405134 3.078574 4.749317 18 S 3.048154 4.004078 3.429107 2.728975 3.629001 19 O 2.462392 4.662394 3.786335 3.694403 3.956971 11 12 13 14 15 11 C 0.000000 12 H 2.706200 0.000000 13 H 4.476350 2.516006 0.000000 14 H 1.080860 2.530085 4.643274 0.000000 15 H 1.082072 3.785656 5.448518 1.804101 0.000000 16 H 2.752353 4.962027 5.971153 3.780595 2.157142 17 O 5.596589 4.637284 4.271410 6.209700 6.219543 18 S 4.211858 3.598723 3.870410 4.848894 4.817889 19 O 3.359508 2.189361 3.178438 3.721547 4.195692 16 17 18 19 16 H 0.000000 17 O 5.630603 0.000000 18 S 4.398905 1.436010 0.000000 19 O 4.501835 2.663481 1.529987 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5796216 0.9565182 0.8652815 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.8994315417 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\E3x_IRC_vhp115.chk" B after Tr= 0.000205 -0.000001 0.000136 Rot= 1.000000 0.000012 -0.000045 -0.000014 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127178665969E-02 A.U. after 16 cycles NFock= 15 Conv=0.36D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.62D-03 Max=5.99D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.51D-04 Max=4.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=6.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.47D-06 Max=4.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.18D-07 Max=5.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.37D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=3.13D-08 Max=2.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.25D-09 Max=7.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000556993 -0.004368233 0.000754057 2 6 -0.009859261 -0.000449490 -0.016381923 3 6 0.000207819 0.000622360 -0.000213219 4 6 0.000374908 0.001016113 -0.000834957 5 6 -0.018015774 0.009588923 -0.019437725 6 6 -0.003558502 0.002037583 0.002452818 7 1 -0.000059570 0.000055799 -0.000069804 8 1 0.001088702 0.000343524 0.000803572 9 1 -0.000321469 -0.000215718 -0.000416329 10 6 0.000386029 0.000304523 0.000800444 11 6 0.000351853 -0.000790103 0.000941678 12 1 -0.000628980 0.000262089 -0.000493747 13 1 0.001388207 -0.000113801 0.000529213 14 1 -0.000126631 -0.000030509 -0.000115181 15 1 0.000249429 -0.000198607 0.000418205 16 1 0.000173430 -0.000001165 0.000274303 17 8 0.000435018 -0.002296232 0.001743680 18 16 0.009322591 0.009630971 0.014477778 19 8 0.019149194 -0.015398030 0.014767138 ------------------------------------------------------------------- Cartesian Forces: Max 0.019437725 RMS 0.006533353 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 = 0.000006736 at pt 27 Maximum DWI gradient std dev = 0.005463433 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 1.21271 # 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 -0.521041 -0.397319 1.748483 2 6 0 -0.203403 0.822700 1.065090 3 6 0 1.103570 0.920268 0.375903 4 6 0 1.612219 -0.367789 -0.167753 5 6 0 0.639470 -1.503270 -0.028654 6 6 0 -0.088581 -1.582292 1.217455 7 1 0 1.364366 3.026852 0.591033 8 1 0 -1.196573 -0.366578 2.604078 9 1 0 -0.591732 1.753252 1.486320 10 6 0 1.731079 2.090983 0.198061 11 6 0 2.784104 -0.516100 -0.793925 12 1 0 0.886232 -2.433150 -0.554450 13 1 0 -0.387690 -2.546412 1.610709 14 1 0 3.131277 -1.455301 -1.200843 15 1 0 3.485967 0.294392 -0.940854 16 1 0 2.660287 2.196908 -0.340285 17 8 0 -2.704532 0.480064 -0.343271 18 16 0 -1.326622 0.390086 -0.743289 19 8 0 -0.527711 -0.889674 -1.087973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434004 0.000000 3 C 2.501874 1.480769 0.000000 4 C 2.867688 2.496728 1.487742 0.000000 5 C 2.393351 2.704968 2.500519 1.501635 0.000000 6 C 1.368640 2.412548 2.896936 2.507297 1.445368 7 H 4.076689 2.746072 2.133539 3.487230 4.629416 8 H 1.090564 2.183862 3.451288 3.946183 3.405055 9 H 2.167644 1.092777 2.191104 3.477380 3.796833 10 C 3.696959 2.470324 1.340138 2.488676 3.763199 11 C 4.171563 3.764774 2.501169 1.336938 2.481854 12 H 3.380610 3.796152 3.486861 2.223130 1.096371 13 H 2.157630 3.417979 3.970702 3.450936 2.197888 14 H 4.812202 4.630749 3.498722 2.134830 2.754167 15 H 4.875153 4.232537 2.793096 2.132393 3.488015 16 H 4.605845 3.473362 2.136844 2.775947 4.227545 17 O 3.148470 2.890766 3.900337 4.402726 3.900634 18 S 2.734574 2.172329 2.727548 3.089078 2.821527 19 O 2.878879 2.770033 2.842516 2.387146 1.691439 6 7 8 9 10 6 C 0.000000 7 H 4.873157 0.000000 8 H 2.151356 4.703841 0.000000 9 H 3.383977 2.499983 2.471617 0.000000 10 C 4.224130 1.079238 4.516599 2.677522 0.000000 11 C 3.665342 4.060329 5.235892 4.663233 2.981574 12 H 2.194052 5.599317 4.311043 4.886213 4.663456 13 H 1.083348 5.930490 2.528389 4.306300 5.290576 14 H 4.028868 5.140281 5.864557 5.601470 4.061234 15 H 4.577951 3.783412 5.910127 4.964582 2.757626 16 H 4.925970 1.798769 5.487813 3.756187 1.079103 17 O 3.678638 4.890294 3.417251 3.071211 4.750026 18 S 3.044263 3.996795 3.434285 2.714672 3.623359 19 O 2.446947 4.662423 3.788436 3.690006 3.954786 11 12 13 14 15 11 C 0.000000 12 H 2.708200 0.000000 13 H 4.468188 2.514680 0.000000 14 H 1.080838 2.532635 4.634488 0.000000 15 H 1.082173 3.787798 5.439289 1.804114 0.000000 16 H 2.753458 4.962920 5.966207 3.781670 2.159166 17 O 5.596477 4.628714 4.283147 6.207877 6.222046 18 S 4.209728 3.592080 3.878907 4.846409 4.817593 19 O 3.345764 2.160138 3.169743 3.704169 4.187274 16 17 18 19 16 H 0.000000 17 O 5.632836 0.000000 18 S 4.395733 1.437618 0.000000 19 O 4.499928 2.677558 1.547531 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5838896 0.9596692 0.8665031 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.1429740682 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\E3x_IRC_vhp115.chk" B after Tr= 0.000231 0.000000 0.000146 Rot= 1.000000 0.000018 -0.000046 -0.000018 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.558192118382E-02 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=1.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=4.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=5.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-06 Max=3.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.32D-07 Max=5.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=9.93D-08 Max=9.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.06D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.21D-09 Max=3.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000743488 -0.004449689 0.001049987 2 6 -0.011902957 -0.000789008 -0.019338213 3 6 0.000221573 0.000670934 -0.000412886 4 6 0.000390051 0.001143009 -0.000930727 5 6 -0.020905960 0.011086008 -0.022152768 6 6 -0.003773367 0.002044435 0.002418641 7 1 -0.000086286 0.000072190 -0.000100963 8 1 0.001358158 0.000445425 0.000996864 9 1 -0.000437473 -0.000251051 -0.000568464 10 6 0.000388027 0.000364062 0.001078763 11 6 0.000445878 -0.000968301 0.001214139 12 1 -0.000657151 0.000305931 -0.000508685 13 1 0.001722661 -0.000132749 0.000615416 14 1 -0.000164184 -0.000040036 -0.000139925 15 1 0.000311809 -0.000253351 0.000512019 16 1 0.000221731 -0.000012827 0.000369643 17 8 0.000584181 -0.002935010 0.002179882 18 16 0.011260046 0.012275363 0.017443919 19 8 0.021766751 -0.018575335 0.016273356 ------------------------------------------------------------------- Cartesian Forces: Max 0.022152768 RMS 0.007617292 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 = 0.000009400 at pt 28 Maximum DWI gradient std dev = 0.004709875 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 1.51591 # 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 -0.521632 -0.401181 1.749367 2 6 0 -0.214105 0.821939 1.047819 3 6 0 1.103708 0.920841 0.375443 4 6 0 1.612522 -0.366792 -0.168576 5 6 0 0.621170 -1.493560 -0.047997 6 6 0 -0.091808 -1.580390 1.219517 7 1 0 1.363345 3.027620 0.589865 8 1 0 -1.182235 -0.361700 2.615353 9 1 0 -0.596744 1.750724 1.479807 10 6 0 1.731390 2.091306 0.199101 11 6 0 2.784495 -0.516998 -0.792775 12 1 0 0.879734 -2.430117 -0.559637 13 1 0 -0.369297 -2.548447 1.617509 14 1 0 3.129467 -1.455819 -1.202357 15 1 0 3.489444 0.291671 -0.935286 16 1 0 2.662714 2.196707 -0.336009 17 8 0 -2.704096 0.477999 -0.341773 18 16 0 -1.322783 0.394331 -0.737390 19 8 0 -0.513588 -0.902127 -1.077538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443178 0.000000 3 C 2.505422 1.482735 0.000000 4 C 2.869547 2.495849 1.487564 0.000000 5 C 2.393701 2.694445 2.498295 1.505631 0.000000 6 C 1.362359 2.411560 2.897909 2.510849 1.456869 7 H 4.080963 2.750109 2.133520 3.487027 4.625880 8 H 1.089902 2.189849 3.447847 3.944737 3.409811 9 H 2.170023 1.093465 2.190858 3.475902 3.787199 10 C 3.700260 2.473169 1.339802 2.488285 3.760973 11 C 4.172095 3.764591 2.501432 1.336304 2.487639 12 H 3.378152 3.788967 3.486181 2.224234 1.098075 13 H 2.156698 3.421715 3.968429 3.446349 2.206291 14 H 4.812012 4.629357 3.498809 2.134433 2.761435 15 H 4.876077 4.234403 2.793850 2.131726 3.493040 16 H 4.608457 3.475782 2.136469 2.775332 4.227166 17 O 3.147852 2.872162 3.899984 4.401916 3.876950 18 S 2.731051 2.144525 2.720931 3.085267 2.796131 19 O 2.870959 2.753042 2.837254 2.373424 1.642383 6 7 8 9 10 6 C 0.000000 7 H 4.873160 0.000000 8 H 2.150022 4.697880 0.000000 9 H 3.379205 2.502880 2.468725 0.000000 10 C 4.224529 1.079276 4.510513 2.678882 0.000000 11 C 3.667866 4.061487 5.232055 4.662614 2.982633 12 H 2.198027 5.598404 4.314004 4.880446 4.663075 13 H 1.082836 5.928797 2.537405 4.307385 5.286972 14 H 4.032072 5.141252 5.861978 5.600051 4.062118 15 H 4.579645 3.785736 5.904110 4.965726 2.759760 16 H 4.926816 1.798894 5.480842 3.757679 1.079267 17 O 3.674050 4.890051 3.430123 3.062501 4.750668 18 S 3.040445 3.988872 3.439800 2.698684 3.617280 19 O 2.431955 4.663263 3.791648 3.685722 3.953527 11 12 13 14 15 11 C 0.000000 12 H 2.709703 0.000000 13 H 4.458997 2.512776 0.000000 14 H 1.080809 2.534490 4.624589 0.000000 15 H 1.082223 3.789436 5.428896 1.804060 0.000000 16 H 2.754571 4.963520 5.960354 3.782772 2.161429 17 O 5.596254 4.620437 4.295282 6.205700 6.224702 18 S 4.207532 3.586110 3.887753 4.843736 4.817388 19 O 3.332682 2.131741 3.161403 3.687004 4.179671 16 17 18 19 16 H 0.000000 17 O 5.635304 0.000000 18 S 4.392477 1.439284 0.000000 19 O 4.499059 2.691547 1.565664 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5880442 0.9628286 0.8676710 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.3853544207 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\E3x_IRC_vhp115.chk" B after Tr= 0.000258 0.000002 0.000156 Rot= 1.000000 0.000025 -0.000046 -0.000021 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.103367832723E-01 A.U. after 15 cycles NFock= 14 Conv=0.65D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=9.01D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.52D-03 Max=5.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=9.06D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.92D-04 Max=4.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=4.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=3.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=9.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.04D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=1.04D-07 Max=7.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.88D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.68D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000838317 -0.003945980 0.001187570 2 6 -0.013268663 -0.001209138 -0.021022258 3 6 0.000089657 0.000671790 -0.000724941 4 6 0.000264258 0.001181673 -0.001011797 5 6 -0.021687679 0.011408114 -0.022553500 6 6 -0.003514457 0.001860441 0.002017129 7 1 -0.000116855 0.000085608 -0.000131150 8 1 0.001568449 0.000531975 0.001111497 9 1 -0.000566625 -0.000267968 -0.000739309 10 6 0.000328105 0.000395374 0.001392806 11 6 0.000503148 -0.001142236 0.001496802 12 1 -0.000619839 0.000323017 -0.000476005 13 1 0.001960315 -0.000120405 0.000646391 14 1 -0.000200558 -0.000051717 -0.000155889 15 1 0.000365464 -0.000306864 0.000597549 16 1 0.000269139 -0.000029575 0.000480046 17 8 0.000857132 -0.003581459 0.002494352 18 16 0.012761872 0.014339581 0.019476395 19 8 0.021845453 -0.020142229 0.015914311 ------------------------------------------------------------------- Cartesian Forces: Max 0.022553500 RMS 0.008046314 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 = 0.000010602 at pt 19 Maximum DWI gradient std dev = 0.004272089 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 1.81908 # 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 -0.522248 -0.404374 1.750274 2 6 0 -0.225590 0.820808 1.029771 3 6 0 1.103665 0.921398 0.374676 4 6 0 1.612663 -0.365808 -0.169456 5 6 0 0.603264 -1.484164 -0.066569 6 6 0 -0.094598 -1.578716 1.221103 7 1 0 1.361998 3.028514 0.588433 8 1 0 -1.166268 -0.356084 2.627304 9 1 0 -0.603049 1.748125 1.471589 10 6 0 1.731620 2.091634 0.200416 11 6 0 2.784916 -0.518035 -0.791389 12 1 0 0.873961 -2.427086 -0.564218 13 1 0 -0.349235 -2.550265 1.624378 14 1 0 3.127323 -1.456458 -1.203956 15 1 0 3.493368 0.288442 -0.928956 16 1 0 2.665620 2.196323 -0.330600 17 8 0 -2.703450 0.475534 -0.340123 18 16 0 -1.318566 0.399103 -0.731044 19 8 0 -0.500337 -0.914941 -1.067986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451964 0.000000 3 C 2.508691 1.485323 0.000000 4 C 2.871358 2.495070 1.487299 0.000000 5 C 2.394503 2.683627 2.496363 1.510031 0.000000 6 C 1.357197 2.410701 2.898765 2.513870 1.467669 7 H 4.084725 2.754847 2.133628 3.486925 4.622658 8 H 1.089163 2.195919 3.443673 3.942641 3.414786 9 H 2.171968 1.094348 2.190791 3.474352 3.777408 10 C 3.702976 2.476590 1.339458 2.487967 3.759096 11 C 4.172565 3.764607 2.501655 1.335720 2.493667 12 H 3.376039 3.781352 3.485201 2.224946 1.100015 13 H 2.156532 3.425343 3.965490 3.440747 2.214300 14 H 4.811831 4.627904 3.498781 2.133987 2.768626 15 H 4.876827 4.236823 2.794776 2.131181 3.498363 16 H 4.610441 3.478756 2.136014 2.774743 4.227175 17 O 3.146687 2.852300 3.899213 4.400661 3.853519 18 S 2.727019 2.114923 2.713414 3.081003 2.771579 19 O 2.864219 2.736584 2.833061 2.360863 1.595238 6 7 8 9 10 6 C 0.000000 7 H 4.873244 0.000000 8 H 2.149582 4.690909 0.000000 9 H 3.374779 2.506146 2.465885 0.000000 10 C 4.224730 1.079315 4.503206 2.680402 0.000000 11 C 3.669710 4.062833 5.227384 4.662065 2.983870 12 H 2.201184 5.597352 4.317105 4.874264 4.662518 13 H 1.082302 5.926573 2.547122 4.308587 5.282504 14 H 4.034431 5.142373 5.858694 5.598532 4.063152 15 H 4.580669 3.788562 5.897000 4.967285 2.762380 16 H 4.927221 1.799054 5.472417 3.759384 1.079488 17 O 3.669261 4.889560 3.443855 3.051798 4.751190 18 S 3.036568 3.979981 3.445577 2.680189 3.610528 19 O 2.417675 4.665067 3.796177 3.681292 3.953476 11 12 13 14 15 11 C 0.000000 12 H 2.710688 0.000000 13 H 4.448459 2.510246 0.000000 14 H 1.080783 2.535551 4.613278 0.000000 15 H 1.082235 3.790569 5.416952 1.803965 0.000000 16 H 2.755775 4.963922 5.953267 3.784009 2.164071 17 O 5.595800 4.612298 4.307789 6.202960 6.227542 18 S 4.205157 3.580831 3.896971 4.840731 4.817274 19 O 3.320681 2.104533 3.153718 3.670373 4.173384 16 17 18 19 16 H 0.000000 17 O 5.638096 0.000000 18 S 4.389088 1.441029 0.000000 19 O 4.499665 2.704980 1.584217 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5921680 0.9660664 0.8688088 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.6294178574 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\E3x_IRC_vhp115.chk" B after Tr= 0.000290 0.000003 0.000169 Rot= 1.000000 0.000033 -0.000045 -0.000025 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.151154821031E-01 A.U. after 15 cycles NFock= 14 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=8.80D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=9.04D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.63D-05 Max=4.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.53D-06 Max=3.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=8.94D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.06D-07 Max=5.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=9.57D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.92D-08 Max=1.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.31D-09 Max=2.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000793958 -0.003036260 0.001095700 2 6 -0.013845686 -0.001639557 -0.021392557 3 6 -0.000220105 0.000636876 -0.001124417 4 6 0.000016235 0.001140871 -0.001071934 5 6 -0.020082345 0.010407668 -0.020561153 6 6 -0.002855713 0.001600084 0.001426063 7 1 -0.000150112 0.000093153 -0.000155018 8 1 0.001698272 0.000595337 0.001128215 9 1 -0.000692666 -0.000264495 -0.000905282 10 6 0.000209203 0.000387554 0.001733270 11 6 0.000520558 -0.001309692 0.001777003 12 1 -0.000520037 0.000301876 -0.000399960 13 1 0.002071269 -0.000074094 0.000629540 14 1 -0.000229914 -0.000065779 -0.000157917 15 1 0.000403515 -0.000354057 0.000667338 16 1 0.000311537 -0.000048834 0.000601734 17 8 0.001248535 -0.004222676 0.002682687 18 16 0.013720533 0.015721405 0.020411974 19 8 0.019190879 -0.019869383 0.013614714 ------------------------------------------------------------------- Cartesian Forces: Max 0.021392557 RMS 0.007793660 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= -0.0014153252 Current lowest Hessian eigenvalue = 0.0001625504 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010721 at pt 19 Maximum DWI gradient std dev = 0.004579089 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 = 0.30311 NET REACTION COORDINATE UP TO THIS POINT = 2.12220 # 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 -0.522807 -0.406856 1.751058 2 6 0 -0.238204 0.819210 1.010433 3 6 0 1.103255 0.921959 0.373444 4 6 0 1.612548 -0.364818 -0.170454 5 6 0 0.586327 -1.475455 -0.083917 6 6 0 -0.096848 -1.577161 1.222241 7 1 0 1.360152 3.029543 0.586689 8 1 0 -1.148126 -0.349450 2.639997 9 1 0 -0.611162 1.745431 1.461005 10 6 0 1.731731 2.091958 0.202167 11 6 0 2.785372 -0.519307 -0.789634 12 1 0 0.869085 -2.424242 -0.568127 13 1 0 -0.327071 -2.551690 1.631529 14 1 0 3.124744 -1.457318 -1.205601 15 1 0 3.497928 0.284486 -0.921466 16 1 0 2.669231 2.195696 -0.323388 17 8 0 -2.702450 0.472421 -0.338239 18 16 0 -1.313766 0.404639 -0.724042 19 8 0 -0.488645 -0.928046 -1.059794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460398 0.000000 3 C 2.511502 1.488564 0.000000 4 C 2.872927 2.494333 1.486943 0.000000 5 C 2.395665 2.672628 2.494792 1.514639 0.000000 6 C 1.353034 2.409862 2.899362 2.516229 1.477539 7 H 4.087802 2.760412 2.133865 3.486927 4.619905 8 H 1.088363 2.202091 3.438380 3.939568 3.419930 9 H 2.173540 1.095445 2.190917 3.472707 3.767608 10 C 3.704872 2.480690 1.339110 2.487730 3.757689 11 C 4.172745 3.764821 2.501903 1.335203 2.499611 12 H 3.374289 3.773317 3.484028 2.225333 1.102093 13 H 2.157061 3.428794 3.961672 3.433901 2.221561 14 H 4.811437 4.626317 3.498681 2.133501 2.775260 15 H 4.877155 4.239910 2.796001 2.130792 3.503755 16 H 4.611476 3.482380 2.135478 2.774203 4.227669 17 O 3.144700 2.830493 3.897688 4.398673 3.830791 18 S 2.722179 2.082572 2.704456 3.076009 2.748611 19 O 2.858967 2.720563 2.830342 2.350140 1.551630 6 7 8 9 10 6 C 0.000000 7 H 4.873243 0.000000 8 H 2.149998 4.682428 0.000000 9 H 3.370630 2.509871 2.463104 0.000000 10 C 4.224534 1.079349 4.494115 2.682145 0.000000 11 C 3.670679 4.064462 5.221458 4.661637 2.985387 12 H 2.203631 5.596295 4.320412 4.867718 4.661928 13 H 1.081770 5.923562 2.557538 4.309877 5.276856 14 H 4.035770 5.143736 5.854351 5.596909 4.064439 15 H 4.580788 3.792091 5.888269 4.969421 2.765675 16 H 4.926927 1.799230 5.461835 3.761353 1.079758 17 O 3.664021 4.888671 3.458510 3.038309 4.751516 18 S 3.032563 3.969632 3.451499 2.658158 3.602771 19 O 2.404691 4.668134 3.802387 3.676536 3.955129 11 12 13 14 15 11 C 0.000000 12 H 2.711088 0.000000 13 H 4.436204 2.507093 0.000000 14 H 1.080772 2.535609 4.600216 0.000000 15 H 1.082220 3.791157 5.402989 1.803852 0.000000 16 H 2.757193 4.964298 5.944510 3.785539 2.167293 17 O 5.594951 4.604277 4.320609 6.199388 6.230583 18 S 4.202488 3.576551 3.906681 4.837267 4.817241 19 O 3.310474 2.079367 3.147307 3.654855 4.169188 16 17 18 19 16 H 0.000000 17 O 5.641353 0.000000 18 S 4.385507 1.442873 0.000000 19 O 4.502471 2.717147 1.602999 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5963088 0.9694545 0.8699326 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8745983740 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\E3x_IRC_vhp115.chk" B after Tr= 0.000330 0.000002 0.000189 Rot= 1.000000 0.000044 -0.000042 -0.000030 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.195177473855E-01 A.U. after 15 cycles NFock= 14 Conv=0.65D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=9.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.43D-03 Max=5.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=9.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.15D-05 Max=4.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.31D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=3.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=8.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.85D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=8.96D-08 Max=6.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.72D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.00D-09 Max=2.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000590353 -0.001920209 0.000754557 2 6 -0.013534884 -0.001971276 -0.020440755 3 6 -0.000704323 0.000578251 -0.001579357 4 6 -0.000307231 0.001025787 -0.001101813 5 6 -0.016244210 0.008169434 -0.016523530 6 6 -0.001891402 0.001346293 0.000859339 7 1 -0.000184193 0.000091795 -0.000166242 8 1 0.001725531 0.000628349 0.001033816 9 1 -0.000791014 -0.000239153 -0.001030729 10 6 0.000035115 0.000330991 0.002088327 11 6 0.000502347 -0.001458129 0.002039102 12 1 -0.000367769 0.000236942 -0.000288467 13 1 0.002031490 0.000004587 0.000580452 14 1 -0.000244370 -0.000082152 -0.000138462 15 1 0.000417341 -0.000388162 0.000708735 16 1 0.000342483 -0.000067565 0.000727290 17 8 0.001717935 -0.004838371 0.002760478 18 16 0.013986922 0.016388322 0.020068748 19 8 0.014100584 -0.017835733 0.009648509 ------------------------------------------------------------------- Cartesian Forces: Max 0.020440755 RMS 0.006957907 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009797 at pt 29 Maximum DWI gradient std dev = 0.005451164 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 = 0.30294 NET REACTION COORDINATE UP TO THIS POINT = 2.42514 # 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 -0.523158 -0.408509 1.751486 2 6 0 -0.252249 0.817076 0.989348 3 6 0 1.102176 0.922549 0.371481 4 6 0 1.612038 -0.363823 -0.171648 5 6 0 0.571355 -1.468084 -0.099273 6 6 0 -0.098305 -1.575596 1.223030 7 1 0 1.357525 3.030697 0.584629 8 1 0 -1.127308 -0.341433 2.653273 9 1 0 -0.621654 1.742672 1.447357 10 6 0 1.731643 2.092249 0.204625 11 6 0 2.785878 -0.520950 -0.787294 12 1 0 0.865490 -2.421952 -0.571142 13 1 0 -0.302516 -2.552407 1.639337 14 1 0 3.121663 -1.458567 -1.207101 15 1 0 3.503309 0.279531 -0.912364 16 1 0 2.673853 2.194747 -0.313336 17 8 0 -2.700885 0.468262 -0.335985 18 16 0 -1.308151 0.411295 -0.716210 19 8 0 -0.479671 -0.941280 -1.053766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468437 0.000000 3 C 2.513532 1.492431 0.000000 4 C 2.873935 2.493592 1.486507 0.000000 5 C 2.397074 2.661837 2.493693 1.519095 0.000000 6 C 1.349762 2.408981 2.899486 2.517696 1.486098 7 H 4.089824 2.766819 2.134226 3.487048 4.617880 8 H 1.087527 2.208284 3.431447 3.935060 3.425099 9 H 2.174804 1.096795 2.191278 3.471006 3.758229 10 C 3.705496 2.485495 1.338756 2.487605 3.756939 11 C 4.172262 3.765235 2.502260 1.334770 2.504905 12 H 3.372965 3.765073 3.482850 2.225493 1.104101 13 H 2.158137 3.431972 3.956759 3.425651 2.227593 14 H 4.810465 4.624524 3.498566 2.132978 2.780548 15 H 4.876672 4.243781 2.797708 2.130603 3.508793 16 H 4.610998 3.486693 2.134860 2.773771 4.228788 17 O 3.141458 2.806064 3.894888 4.395529 3.809596 18 S 2.716214 2.046586 2.693349 3.069993 2.728593 19 O 2.855726 2.705152 2.829740 2.342399 1.514343 6 7 8 9 10 6 C 0.000000 7 H 4.872877 0.000000 8 H 2.151186 4.671718 0.000000 9 H 3.366767 2.514052 2.460368 0.000000 10 C 4.223617 1.079376 4.482442 2.684138 0.000000 11 C 3.670448 4.066518 5.213708 4.661430 2.987328 12 H 2.205509 5.595470 4.323962 4.861072 4.661549 13 H 1.081283 5.919391 2.568414 4.311195 5.269633 14 H 4.035768 5.145481 5.848438 5.595221 4.066131 15 H 4.579631 3.796616 5.877242 4.972362 2.769911 16 H 4.925521 1.799409 5.448100 3.763612 1.080068 17 O 3.658047 4.887156 3.473818 3.021197 4.751515 18 S 3.028550 3.957180 3.457270 2.631514 3.593590 19 O 2.394075 4.672925 3.810693 3.671426 3.959262 11 12 13 14 15 11 C 0.000000 12 H 2.710797 0.000000 13 H 4.421938 2.503492 0.000000 14 H 1.080793 2.534338 4.585160 0.000000 15 H 1.082182 3.791111 5.386590 1.803748 0.000000 16 H 2.759021 4.964931 5.933563 3.787618 2.171379 17 O 5.593460 4.596484 4.333418 6.194641 6.233767 18 S 4.199430 3.573940 3.917069 4.833281 4.817259 19 O 3.303255 2.057857 3.143233 3.641525 4.168273 16 17 18 19 16 H 0.000000 17 O 5.645269 0.000000 18 S 4.381707 1.444827 0.000000 19 O 4.508615 2.726868 1.621660 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6004409 0.9730540 0.8710509 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1148174543 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\E3x_IRC_vhp115.chk" B after Tr= 0.000379 -0.000001 0.000223 Rot= 1.000000 0.000058 -0.000034 -0.000034 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.232503421264E-01 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=9.48D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.40D-03 Max=5.70D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=3.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.88D-05 Max=4.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=3.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.98D-07 Max=7.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.25D-07 Max=3.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=8.19D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.55D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.81D-09 Max=2.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000238213 -0.000784789 0.000205759 2 6 -0.012221680 -0.002059492 -0.018121468 3 6 -0.001298695 0.000504572 -0.002043234 4 6 -0.000651479 0.000830050 -0.001103994 5 6 -0.011051614 0.005169390 -0.011387956 6 6 -0.000721922 0.001140532 0.000495901 7 1 -0.000215026 0.000078550 -0.000156298 8 1 0.001624213 0.000622293 0.000824516 9 1 -0.000826270 -0.000190247 -0.001065647 10 6 -0.000183540 0.000223347 0.002435417 11 6 0.000458249 -0.001563072 0.002261903 12 1 -0.000193680 0.000139768 -0.000161384 13 1 0.001826985 0.000106112 0.000517234 14 1 -0.000233862 -0.000100214 -0.000088086 15 1 0.000397128 -0.000400239 0.000705620 16 1 0.000351516 -0.000081702 0.000841940 17 8 0.002184163 -0.005391064 0.002748569 18 16 0.013368081 0.016269508 0.018192684 19 8 0.007625646 -0.014513303 0.004898523 ------------------------------------------------------------------- Cartesian Forces: Max 0.018192684 RMS 0.005781354 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 = 0.000007792 at pt 33 Maximum DWI gradient std dev = 0.006716084 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 = 0.30256 NET REACTION COORDINATE UP TO THIS POINT = 2.72770 # 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 -0.523040 -0.409097 1.751199 2 6 0 -0.267504 0.814524 0.966785 3 6 0 1.100019 0.923179 0.368406 4 6 0 1.610929 -0.362896 -0.173158 5 6 0 0.559585 -1.462913 -0.111693 6 6 0 -0.098458 -1.573880 1.223670 7 1 0 1.353751 3.031876 0.582474 8 1 0 -1.104070 -0.331803 2.666260 9 1 0 -0.634648 1.740055 1.430592 10 6 0 1.731215 2.092445 0.208178 11 6 0 2.786447 -0.523128 -0.784076 12 1 0 0.863583 -2.420714 -0.573004 13 1 0 -0.276077 -2.551891 1.648262 14 1 0 3.118217 -1.460461 -1.207869 15 1 0 3.509511 0.273374 -0.901370 16 1 0 2.679743 2.193425 -0.299143 17 8 0 -2.698491 0.462492 -0.333186 18 16 0 -1.301625 0.419414 -0.707717 19 8 0 -0.474960 -0.954269 -1.050814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475754 0.000000 3 C 2.514239 1.496657 0.000000 4 C 2.873866 2.492850 1.486039 0.000000 5 C 2.398535 2.652152 2.493191 1.522872 0.000000 6 C 1.347322 2.408120 2.898815 2.517859 1.492825 7 H 4.090056 2.773592 2.134667 3.487348 4.616892 8 H 1.086696 2.214074 3.422444 3.928674 3.429895 9 H 2.175799 1.098417 2.191938 3.469443 3.750178 10 C 3.704091 2.490672 1.338381 2.487687 3.757074 11 C 4.170531 3.765826 2.502811 1.334443 2.508827 12 H 3.372128 3.757269 3.481921 2.225537 1.105715 13 H 2.159434 3.434710 3.950669 3.416147 2.231959 14 H 4.808347 4.622530 3.498501 2.132415 2.783560 15 H 4.874768 4.248375 2.800041 2.130668 3.512883 16 H 4.608128 3.491448 2.134168 2.773629 4.230723 17 O 3.136385 2.779127 3.890134 4.390669 3.790950 18 S 2.709039 2.007355 2.679499 3.062798 2.713393 19 O 2.854961 2.691166 2.831882 2.339003 1.486927 6 7 8 9 10 6 C 0.000000 7 H 4.871656 0.000000 8 H 2.152923 4.658045 0.000000 9 H 3.363404 2.518300 2.457606 0.000000 10 C 4.221477 1.079401 4.467437 2.686221 0.000000 11 C 3.668488 4.069168 5.203610 4.661614 2.989867 12 H 2.206963 5.595188 4.327590 4.855007 4.661720 13 H 1.080894 5.913602 2.578892 4.312396 5.260506 14 H 4.033886 5.147791 5.840415 5.593637 4.068427 15 H 4.576634 3.802423 5.863391 4.976269 2.775329 16 H 4.922393 1.799583 5.430252 3.765994 1.080405 17 O 3.651135 4.884755 3.488518 3.000421 4.751013 18 S 3.025077 3.942153 3.462235 2.600253 3.582739 19 O 2.387248 4.679868 3.820980 3.666369 3.966703 11 12 13 14 15 11 C 0.000000 12 H 2.709759 0.000000 13 H 4.405815 2.500011 0.000000 14 H 1.080863 2.531504 4.568362 0.000000 15 H 1.082125 3.790366 5.367814 1.803673 0.000000 16 H 2.761559 4.966258 5.920075 3.790637 2.176646 17 O 5.591002 4.588982 4.345196 6.188450 6.236817 18 S 4.196016 3.573877 3.928236 4.828984 4.817246 19 O 3.300577 2.042170 3.142763 3.632054 4.171984 16 17 18 19 16 H 0.000000 17 O 5.650017 0.000000 18 S 4.377824 1.446846 0.000000 19 O 4.519418 2.732452 1.639542 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6043872 0.9768666 0.8721669 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.3376915339 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\E3x_IRC_vhp115.chk" B after Tr= 0.000424 -0.000005 0.000279 Rot= 1.000000 0.000075 -0.000017 -0.000037 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.262099207141E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=5.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=3.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.02D-05 Max=4.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.31D-05 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.50D-06 Max=2.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.94D-07 Max=6.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=7.12D-08 Max=4.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.39D-08 Max=9.58D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000206988 0.000174663 -0.000405670 2 6 -0.009879954 -0.001749255 -0.014481837 3 6 -0.001820045 0.000420418 -0.002420727 4 6 -0.000965955 0.000553644 -0.001113538 5 6 -0.006246290 0.002368840 -0.006758578 6 6 0.000484851 0.001006205 0.000396770 7 1 -0.000233300 0.000052109 -0.000114200 8 1 0.001378708 0.000567491 0.000532869 9 1 -0.000756754 -0.000119340 -0.000956087 10 6 -0.000406349 0.000086468 0.002721682 11 6 0.000396200 -0.001596173 0.002417758 12 1 -0.000059061 0.000044870 -0.000060105 13 1 0.001483686 0.000202955 0.000451970 14 1 -0.000189591 -0.000118567 -0.000001645 15 1 0.000337519 -0.000381074 0.000648567 16 1 0.000323708 -0.000084506 0.000916087 17 8 0.002520626 -0.005813845 0.002654481 18 16 0.011713034 0.015217577 0.014602493 19 8 0.001711979 -0.010832478 0.000969709 ------------------------------------------------------------------- Cartesian Forces: Max 0.015217577 RMS 0.004567115 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 = 0.000005155 at pt 33 Maximum DWI gradient std dev = 0.007476619 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 = 0.30210 NET REACTION COORDINATE UP TO THIS POINT = 3.02980 # 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 -0.522083 -0.408380 1.749866 2 6 0 -0.282666 0.812133 0.944500 3 6 0 1.096518 0.923830 0.363888 4 6 0 1.608945 -0.362200 -0.175217 5 6 0 0.551260 -1.460312 -0.121081 6 6 0 -0.096636 -1.571838 1.224437 7 1 0 1.348608 3.032816 0.581038 8 1 0 -1.080154 -0.320885 2.677299 9 1 0 -0.648868 1.738089 1.412474 10 6 0 1.730307 2.092489 0.213258 11 6 0 2.787075 -0.525990 -0.779643 12 1 0 0.862992 -2.420789 -0.573979 13 1 0 -0.249253 -2.549594 1.658537 14 1 0 3.114980 -1.463330 -1.206716 15 1 0 3.516142 0.266105 -0.888591 16 1 0 2.686797 2.191904 -0.279923 17 8 0 -2.695068 0.454455 -0.329692 18 16 0 -1.294472 0.429049 -0.699469 19 8 0 -0.475420 -0.966643 -1.050947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481751 0.000000 3 C 2.513084 1.500579 0.000000 4 C 2.872170 2.492192 1.485627 0.000000 5 C 2.399807 2.644788 2.493318 1.525608 0.000000 6 C 1.345628 2.407548 2.896984 2.516199 1.497540 7 H 4.087478 2.779316 2.135071 3.487956 4.617027 8 H 1.085924 2.218628 3.411611 3.920435 3.433765 9 H 2.176519 1.100225 2.192925 3.468385 3.744578 10 C 3.699833 2.495213 1.337962 2.488200 3.758235 11 C 4.166867 3.766505 2.503522 1.334222 2.511082 12 H 3.371718 3.751013 3.481466 2.225588 1.106711 13 H 2.160457 3.436884 3.943589 3.405914 2.234815 14 H 4.804427 4.620548 3.498502 2.131811 2.784110 15 H 4.870692 4.253153 2.802834 2.130978 3.515695 16 H 4.602003 3.495811 2.133422 2.774198 4.233725 17 O 3.129043 2.751578 3.882974 4.383527 3.774718 18 S 2.701317 1.968029 2.663150 3.054627 2.703875 19 O 2.856289 2.680113 2.836659 2.340263 1.470521 6 7 8 9 10 6 C 0.000000 7 H 4.868832 0.000000 8 H 2.154762 4.641175 0.000000 9 H 3.360942 2.521411 2.454621 0.000000 10 C 4.217522 1.079431 4.449108 2.687785 0.000000 11 C 3.664140 4.072560 5.191144 4.662310 2.993166 12 H 2.208145 5.595686 4.330846 4.850565 4.662795 13 H 1.080621 5.905715 2.587550 4.313289 5.249421 14 H 4.029485 5.150870 5.830086 5.592475 4.071547 15 H 4.571113 3.809554 5.846885 4.980857 2.781898 16 H 4.916945 1.799760 5.408252 3.767866 1.080733 17 O 3.643217 4.881464 3.500157 2.978219 4.749936 18 S 3.023206 3.924942 3.465674 2.567234 3.570629 19 O 2.384767 4.688936 3.831779 3.662526 3.977654 11 12 13 14 15 11 C 0.000000 12 H 2.708257 0.000000 13 H 4.388506 2.497561 0.000000 14 H 1.080980 2.527554 4.550572 0.000000 15 H 1.082045 3.789140 5.347356 1.803630 0.000000 16 H 2.765271 4.968870 5.904221 3.795131 2.183344 17 O 5.587273 4.581102 4.354236 6.180916 6.239148 18 S 4.192559 3.576587 3.940176 4.825107 4.817086 19 O 3.303279 2.033073 3.146139 3.627937 4.180740 16 17 18 19 16 H 0.000000 17 O 5.655587 0.000000 18 S 4.374263 1.448809 0.000000 19 O 4.535472 2.732501 1.656001 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6078244 0.9808060 0.8733038 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.5339385268 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\E3x_IRC_vhp115.chk" B after Tr= 0.000443 -0.000006 0.000363 Rot= 1.000000 0.000084 0.000010 -0.000035 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.284576020273E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.94D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.33D-03 Max=5.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.22D-05 Max=4.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.27D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.69D-06 Max=2.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.52D-07 Max=6.61D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.49D-07 Max=2.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=6.72D-08 Max=4.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.28D-08 Max=8.91D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.52D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000641717 0.000790581 -0.000824858 2 6 -0.006834512 -0.001020136 -0.010004209 3 6 -0.001979204 0.000334427 -0.002550492 4 6 -0.001206190 0.000255928 -0.001190400 5 6 -0.003320527 0.000639140 -0.003884265 6 6 0.001449004 0.000954868 0.000429007 7 1 -0.000224340 0.000016746 -0.000031825 8 1 0.001025259 0.000461852 0.000251766 9 1 -0.000570177 -0.000039917 -0.000698860 10 6 -0.000537620 -0.000020610 0.002858933 11 6 0.000318091 -0.001552345 0.002479326 12 1 -0.000018173 -0.000013109 -0.000026268 13 1 0.001095943 0.000257330 0.000377832 14 1 -0.000115542 -0.000135081 0.000107842 15 1 0.000250027 -0.000330572 0.000553482 16 1 0.000249741 -0.000066996 0.000906275 17 8 0.002604962 -0.006020321 0.002445906 18 16 0.009132312 0.013154487 0.009660411 19 8 -0.001960771 -0.007666272 -0.000859604 ------------------------------------------------------------------- Cartesian Forces: Max 0.013154487 RMS 0.003446353 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003181 at pt 33 Maximum DWI gradient std dev = 0.007830367 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30202 NET REACTION COORDINATE UP TO THIS POINT = 3.33182 # 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 -0.519861 -0.406268 1.747544 2 6 0 -0.295763 0.810922 0.925084 3 6 0 1.091951 0.924481 0.357876 4 6 0 1.605737 -0.361874 -0.178328 5 6 0 0.544816 -1.459612 -0.128826 6 6 0 -0.092340 -1.569181 1.225471 7 1 0 1.342356 3.033114 0.582124 8 1 0 -1.057804 -0.309637 2.685158 9 1 0 -0.661638 1.737451 1.396320 10 6 0 1.728980 2.092437 0.220297 11 6 0 2.787765 -0.529754 -0.773571 12 1 0 0.862032 -2.421868 -0.575313 13 1 0 -0.223048 -2.545283 1.669877 14 1 0 3.112884 -1.467624 -1.201959 15 1 0 3.522683 0.257926 -0.873984 16 1 0 2.694410 2.190846 -0.255929 17 8 0 -2.690546 0.443310 -0.325443 18 16 0 -1.287305 0.439932 -0.692960 19 8 0 -0.480748 -0.978355 -1.052763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486005 0.000000 3 C 2.509982 1.503453 0.000000 4 C 2.868644 2.491720 1.485328 0.000000 5 C 2.400799 2.640573 2.494020 1.527427 0.000000 6 C 1.344508 2.407592 2.893720 2.512310 1.500697 7 H 4.081103 2.781940 2.135257 3.489069 4.618020 8 H 1.085284 2.221310 3.400108 3.911103 3.436472 9 H 2.176922 1.101991 2.194166 3.468094 3.742034 10 C 3.692330 2.497717 1.337481 2.489525 3.760477 11 C 4.160728 3.767092 2.504147 1.334049 2.512201 12 H 3.371638 3.747348 3.481631 2.225819 1.107210 13 H 2.160906 3.438621 3.935713 3.395231 2.236879 14 H 4.798217 4.618978 3.498488 2.131196 2.783282 15 H 4.863715 4.257109 2.805393 2.131378 3.517512 16 H 4.592433 3.498587 2.132676 2.776258 4.238249 17 O 3.119444 2.726525 3.873723 4.373558 3.758635 18 S 2.694640 1.933612 2.645733 3.045887 2.698737 19 O 2.858414 2.673501 2.843249 2.344803 1.461865 6 7 8 9 10 6 C 0.000000 7 H 4.863472 0.000000 8 H 2.156214 4.621418 0.000000 9 H 3.359629 2.521438 2.451249 0.000000 10 C 4.211297 1.079476 4.428506 2.687769 0.000000 11 C 3.656717 4.076903 5.176838 4.663371 2.997446 12 H 2.209236 5.597071 4.333355 4.848592 4.665142 13 H 1.080443 5.895100 2.593401 4.313816 5.236425 14 H 4.021963 5.155032 5.817667 5.592010 4.075786 15 H 4.562282 3.817818 5.828420 4.985159 2.789310 16 H 4.909004 1.799943 5.383448 3.768096 1.080985 17 O 3.634024 4.878018 3.506636 2.959009 4.748648 18 S 3.024046 3.907115 3.467883 2.537737 3.558481 19 O 2.385431 4.699834 3.840863 3.661466 3.991659 11 12 13 14 15 11 C 0.000000 12 H 2.707000 0.000000 13 H 4.370102 2.496700 0.000000 14 H 1.081119 2.523807 4.531803 0.000000 15 H 1.081955 3.788082 5.325384 1.803615 0.000000 16 H 2.770980 4.973605 5.886528 3.801907 2.191850 17 O 5.582075 4.570831 4.359075 6.172499 6.240150 18 S 4.189628 3.580976 3.953120 4.822812 4.816832 19 O 3.310946 2.028484 3.151895 3.629853 4.193782 16 17 18 19 16 H 0.000000 17 O 5.661842 0.000000 18 S 4.371584 1.450574 0.000000 19 O 4.556358 2.726414 1.670787 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6104271 0.9847340 0.8745036 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.7056200757 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\E3x_IRC_vhp115.chk" B after Tr= 0.000438 -0.000002 0.000485 Rot= 1.000000 0.000074 0.000045 -0.000026 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.300974010796E-01 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.29D-03 Max=7.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.39D-05 Max=4.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.21D-07 Max=9.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.99D-07 Max=3.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.58D-08 Max=4.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.20D-08 Max=8.32D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000966187 0.001029226 -0.000853015 2 6 -0.003803665 -0.000143081 -0.005685683 3 6 -0.001607703 0.000279202 -0.002290196 4 6 -0.001312238 0.000048778 -0.001337156 5 6 -0.002100920 -0.000002920 -0.002516985 6 6 0.001911884 0.000949368 0.000392104 7 1 -0.000175795 -0.000016844 0.000084933 8 1 0.000663281 0.000323012 0.000071997 9 1 -0.000324685 0.000023679 -0.000389099 10 6 -0.000456909 -0.000043949 0.002767433 11 6 0.000237875 -0.001456270 0.002419349 12 1 -0.000054257 -0.000028812 -0.000051206 13 1 0.000760538 0.000259710 0.000278008 14 1 -0.000035597 -0.000145755 0.000205880 15 1 0.000162179 -0.000265918 0.000454528 16 1 0.000144372 -0.000026532 0.000779740 17 8 0.002394142 -0.005922346 0.002055632 18 16 0.006092039 0.010263252 0.004553338 19 8 -0.003460729 -0.005123799 -0.000939601 ------------------------------------------------------------------- Cartesian Forces: Max 0.010263252 RMS 0.002450251 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 = 0.000002012 at pt 33 Maximum DWI gradient std dev = 0.009036587 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30174 NET REACTION COORDINATE UP TO THIS POINT = 3.63355 # 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 -0.515956 -0.402837 1.744919 2 6 0 -0.304892 0.811798 0.910805 3 6 0 1.087425 0.925225 0.350982 4 6 0 1.601098 -0.361825 -0.183139 5 6 0 0.538432 -1.459607 -0.136360 6 6 0 -0.085687 -1.565598 1.226554 7 1 0 1.336453 3.032345 0.588624 8 1 0 -1.038437 -0.299427 2.690008 9 1 0 -0.670139 1.738668 1.385066 10 6 0 1.727879 2.092527 0.229501 11 6 0 2.788599 -0.534706 -0.765498 12 1 0 0.858615 -2.423149 -0.578582 13 1 0 -0.197985 -2.539211 1.681028 14 1 0 3.112777 -1.473831 -1.192157 15 1 0 3.528941 0.248863 -0.857106 16 1 0 2.701546 2.191421 -0.229731 17 8 0 -2.685191 0.428291 -0.320708 18 16 0 -1.281048 0.451263 -0.689668 19 8 0 -0.490328 -0.988902 -1.054574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488501 0.000000 3 C 2.505522 1.504930 0.000000 4 C 2.863740 2.491366 1.485140 0.000000 5 C 2.401605 2.639514 2.495259 1.528585 0.000000 6 C 1.343818 2.408270 2.889121 2.506302 1.502762 7 H 4.070494 2.780044 2.135052 3.490852 4.619532 8 H 1.084838 2.222268 3.389706 3.902053 3.438152 9 H 2.176996 1.103366 2.195461 3.468408 3.742237 10 C 3.682137 2.497319 1.336987 2.492025 3.763814 11 C 4.152068 3.767327 2.504379 1.333862 2.512869 12 H 3.371907 3.746586 3.482535 2.226368 1.107470 13 H 2.160851 3.440049 3.927291 3.384202 2.238471 14 H 4.789692 4.618118 3.498399 2.130692 2.782474 15 H 4.853498 4.259188 2.806767 2.131607 3.518734 16 H 4.580583 3.498978 2.132103 2.780687 4.244736 17 O 3.108564 2.707310 3.864032 4.360675 3.740306 18 S 2.691108 1.909026 2.630068 3.037179 2.695938 19 O 2.860295 2.672007 2.851101 2.350891 1.457061 6 7 8 9 10 6 C 0.000000 7 H 4.854949 0.000000 8 H 2.156993 4.599634 0.000000 9 H 3.359298 2.516810 2.447928 0.000000 10 C 4.202977 1.079557 4.407726 2.685337 0.000000 11 C 3.645893 4.082429 5.161597 4.664335 3.002915 12 H 2.210343 5.599386 4.335053 4.849095 4.669041 13 H 1.080314 5.881334 2.596349 4.314020 5.221961 14 H 4.011079 5.160633 5.803707 5.592198 4.081417 15 H 4.549665 3.826868 5.808923 4.987898 2.797076 16 H 4.899452 1.800094 5.358794 3.765742 1.081065 17 O 3.623125 4.876639 3.507961 2.947404 4.748432 18 S 3.027957 3.891957 3.470534 2.516971 3.548558 19 O 2.387437 4.712501 3.846777 3.663852 4.008054 11 12 13 14 15 11 C 0.000000 12 H 2.706658 0.000000 13 H 4.350082 2.497141 0.000000 14 H 1.081243 2.521691 4.511250 0.000000 15 H 1.081886 3.787858 5.301458 1.803642 0.000000 16 H 2.779639 4.981199 5.868318 3.811751 2.202661 17 O 5.575624 4.555850 4.358809 6.163921 6.239820 18 S 4.188068 3.585072 3.966883 4.823296 4.817157 19 O 3.322834 2.025655 3.157917 3.638193 4.210176 16 17 18 19 16 H 0.000000 17 O 5.668671 0.000000 18 S 4.370440 1.451990 0.000000 19 O 4.580707 2.713747 1.682995 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6119887 0.9882946 0.8756963 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.8500604568 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\E3x_IRC_vhp115.chk" B after Tr= 0.000433 0.000005 0.000634 Rot= 1.000000 0.000041 0.000080 -0.000009 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.312578721827E-01 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.59D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=7.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=8.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.52D-05 Max=5.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.58D-07 Max=1.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=3.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.36D-08 Max=4.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=7.85D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001128267 0.000995405 -0.000562610 2 6 -0.001599233 0.000450157 -0.002665024 3 6 -0.000892949 0.000297355 -0.001697454 4 6 -0.001191530 0.000004814 -0.001423772 5 6 -0.001618888 -0.000009362 -0.001820636 6 6 0.001810275 0.000917403 0.000232126 7 1 -0.000091794 -0.000036350 0.000198784 8 1 0.000397767 0.000196481 0.000012911 9 1 -0.000126174 0.000052074 -0.000165970 10 6 -0.000132320 -0.000005827 0.002445022 11 6 0.000182688 -0.001326256 0.002213640 12 1 -0.000100090 -0.000015936 -0.000084309 13 1 0.000503666 0.000222055 0.000165051 14 1 0.000015008 -0.000143242 0.000253091 15 1 0.000100906 -0.000212574 0.000372687 16 1 0.000060996 0.000017504 0.000558157 17 8 0.001919549 -0.005442834 0.001479987 18 16 0.003301522 0.007082111 0.000936008 19 8 -0.003667666 -0.003042980 -0.000447689 ------------------------------------------------------------------- Cartesian Forces: Max 0.007082111 RMS 0.001696394 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 = 0.000000946 at pt 33 Maximum DWI gradient std dev = 0.009983329 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30119 NET REACTION COORDINATE UP TO THIS POINT = 3.93474 # 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 -0.510268 -0.398358 1.742925 2 6 0 -0.309575 0.814648 0.901669 3 6 0 1.084409 0.926368 0.344432 4 6 0 1.595581 -0.361606 -0.189635 5 6 0 0.531454 -1.459017 -0.144113 6 6 0 -0.077935 -1.561073 1.227172 7 1 0 1.333771 3.030495 0.602366 8 1 0 -1.021475 -0.290860 2.693419 9 1 0 -0.673774 1.741568 1.378462 10 6 0 1.728371 2.092952 0.240373 11 6 0 2.789770 -0.540907 -0.755676 12 1 0 0.852116 -2.423545 -0.584303 13 1 0 -0.175514 -2.532202 1.690001 14 1 0 3.114390 -1.482005 -1.177845 15 1 0 3.535405 0.238633 -0.837928 16 1 0 2.707756 2.194006 -0.205794 17 8 0 -2.679973 0.409786 -0.316300 18 16 0 -1.276734 0.461574 -0.689612 19 8 0 -0.502926 -0.997059 -1.055616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489756 0.000000 3 C 2.500735 1.505385 0.000000 4 C 2.858450 2.490810 1.485059 0.000000 5 C 2.402311 2.640179 2.496898 1.529297 0.000000 6 C 1.343436 2.409079 2.884031 2.499344 1.504060 7 H 4.056894 2.774914 2.134494 3.493159 4.621327 8 H 1.084586 2.222457 3.381438 3.894353 3.439153 9 H 2.176890 1.104153 2.196583 3.468752 3.743602 10 C 3.670940 2.494915 1.336576 2.495475 3.767881 11 C 4.141688 3.766997 2.504275 1.333657 2.513350 12 H 3.372457 3.747470 3.484024 2.227127 1.107657 13 H 2.160590 3.441053 3.919141 3.373617 2.239532 14 H 4.779470 4.617633 3.498344 2.130407 2.782209 15 H 4.840871 4.259327 2.806838 2.131547 3.519534 16 H 4.568757 3.497626 2.131880 2.787176 4.252608 17 O 3.098568 2.695580 3.856682 4.346430 3.719589 18 S 2.691503 1.895319 2.619213 3.029488 2.693657 19 O 2.861875 2.674067 2.859954 2.357425 1.454024 6 7 8 9 10 6 C 0.000000 7 H 4.844151 0.000000 8 H 2.157218 4.577235 0.000000 9 H 3.359368 2.508763 2.445561 0.000000 10 C 4.193855 1.079692 4.388810 2.681235 0.000000 11 C 3.632652 4.088903 5.146296 4.664802 3.009302 12 H 2.211401 5.602386 4.336145 4.850665 4.674041 13 H 1.080196 5.865534 2.597328 4.313981 5.207519 14 H 3.997662 5.167438 5.788859 5.592523 4.088118 15 H 4.534293 3.836162 5.789294 4.988826 2.804747 16 H 4.890203 1.800187 5.337336 3.761557 1.080959 17 O 3.610706 4.880800 3.507125 2.944605 4.751467 18 S 3.033527 3.883722 3.475084 2.505769 3.543575 19 O 2.389529 4.726897 3.850048 3.667970 4.025723 11 12 13 14 15 11 C 0.000000 12 H 2.707064 0.000000 13 H 4.328915 2.498057 0.000000 14 H 1.081328 2.521244 4.488978 0.000000 15 H 1.081860 3.788345 5.276256 1.803717 0.000000 16 H 2.790850 4.990836 5.851865 3.824041 2.215418 17 O 5.569108 4.535994 4.353488 6.155955 6.239577 18 S 4.188770 3.587061 3.979691 4.826784 4.819584 19 O 3.337647 2.023150 3.162637 3.651724 4.228764 16 17 18 19 16 H 0.000000 17 O 5.676556 0.000000 18 S 4.371678 1.452971 0.000000 19 O 4.605820 2.695429 1.691257 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6128993 0.9909210 0.8766103 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9576935090 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\E3x_IRC_vhp115.chk" B after Tr= 0.000444 0.000010 0.000738 Rot= 1.000000 -0.000001 0.000102 0.000017 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.320892343360E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=9.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.20D-03 Max=7.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=8.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.59D-05 Max=5.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=2.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.43D-07 Max=9.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.84D-07 Max=3.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.22D-08 Max=4.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=7.61D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=1.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001122447 0.000870699 -0.000257964 2 6 -0.000497318 0.000614598 -0.001253538 3 6 -0.000273255 0.000363288 -0.001092838 4 6 -0.000853790 0.000073470 -0.001299835 5 6 -0.001279200 0.000187711 -0.001360713 6 6 0.001360604 0.000824359 0.000030408 7 1 -0.000001432 -0.000043767 0.000247377 8 1 0.000262229 0.000123196 0.000014122 9 1 -0.000029451 0.000054165 -0.000074908 10 6 0.000286288 0.000009892 0.002005260 11 6 0.000152277 -0.001160015 0.001889667 12 1 -0.000110325 0.000006340 -0.000091264 13 1 0.000315678 0.000164055 0.000075452 14 1 0.000020988 -0.000125251 0.000239633 15 1 0.000070187 -0.000181848 0.000305184 16 1 0.000045535 0.000032469 0.000344961 17 8 0.001285289 -0.004629861 0.000884680 18 16 0.001263991 0.004354421 -0.000452247 19 8 -0.003140743 -0.001537920 -0.000153435 ------------------------------------------------------------------- Cartesian Forces: Max 0.004629861 RMS 0.001190063 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 = 0.000000322 at pt 26 Maximum DWI gradient std dev = 0.010279131 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 = 0.30162 NET REACTION COORDINATE UP TO THIS POINT = 4.23636 # 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 -0.503067 -0.392940 1.741705 2 6 0 -0.311217 0.818735 0.895186 3 6 0 1.083388 0.928243 0.338756 4 6 0 1.590232 -0.360788 -0.196900 5 6 0 0.524209 -1.457107 -0.152066 6 6 0 -0.070600 -1.555756 1.226840 7 1 0 1.336602 3.028054 0.621637 8 1 0 -1.004596 -0.282794 2.696875 9 1 0 -0.674373 1.745701 1.373526 10 6 0 1.731807 2.093471 0.252244 11 6 0 2.791464 -0.548201 -0.744669 12 1 0 0.843845 -2.422431 -0.591684 13 1 0 -0.156823 -2.524906 1.695783 14 1 0 3.116370 -1.491828 -1.161074 15 1 0 3.542961 0.226685 -0.816931 16 1 0 2.714677 2.196906 -0.185276 17 8 0 -2.676171 0.388921 -0.312801 18 16 0 -1.274977 0.469892 -0.691043 19 8 0 -0.516446 -1.002267 -1.056405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490490 0.000000 3 C 2.496123 1.505499 0.000000 4 C 2.853266 2.489866 1.485065 0.000000 5 C 2.402939 2.640858 2.498696 1.529814 0.000000 6 C 1.343226 2.409585 2.879345 2.492659 1.504962 7 H 4.042541 2.769698 2.133858 3.495509 4.623340 8 H 1.084441 2.222662 3.374465 3.887563 3.439872 9 H 2.176853 1.104517 2.197433 3.468714 3.744598 10 C 3.659973 2.492443 1.336297 2.499032 3.772051 11 C 4.130388 3.766201 2.504240 1.333467 2.513511 12 H 3.373087 3.748348 3.485702 2.227851 1.107828 13 H 2.160387 3.441618 3.912017 3.364202 2.240210 14 H 4.768020 4.616845 3.498464 2.130254 2.781835 15 H 4.827101 4.258704 2.806652 2.131364 3.519953 16 H 4.557899 3.496111 2.131953 2.793978 4.260407 17 O 3.091065 2.690164 3.853528 4.333324 3.698120 18 S 2.694177 1.888557 2.613897 3.023844 2.690891 19 O 2.863718 2.677102 2.869287 2.363966 1.451783 6 7 8 9 10 6 C 0.000000 7 H 4.832991 0.000000 8 H 2.157263 4.555166 0.000000 9 H 3.359417 2.500757 2.444400 0.000000 10 C 4.185136 1.079854 4.371585 2.677297 0.000000 11 C 3.618484 4.095487 5.130764 4.664844 3.015815 12 H 2.212321 5.605600 4.336981 4.851842 4.679109 13 H 1.080090 5.849742 2.597686 4.313907 5.194240 14 H 3.982838 5.174454 5.773031 5.592453 4.094979 15 H 4.517955 3.845149 5.769460 4.989131 2.812171 16 H 4.882040 1.800280 5.318712 3.757541 1.080813 17 O 3.597397 4.892907 3.507637 2.948177 4.759730 18 S 3.038429 3.884285 3.481039 2.500172 3.544933 19 O 2.391305 4.742689 3.852667 3.671626 4.043612 11 12 13 14 15 11 C 0.000000 12 H 2.707280 0.000000 13 H 4.307617 2.498868 0.000000 14 H 1.081384 2.520833 4.465722 0.000000 15 H 1.081858 3.788638 5.251036 1.803802 0.000000 16 H 2.802575 5.000346 5.837757 3.836704 2.228635 17 O 5.564148 4.513535 4.344182 6.149010 6.241640 18 S 4.192294 3.586756 3.989489 4.832516 4.825715 19 O 3.353450 2.020699 3.165801 3.667149 4.248112 16 17 18 19 16 H 0.000000 17 O 5.687382 0.000000 18 S 4.376725 1.453605 0.000000 19 O 4.629658 2.674465 1.695910 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6141686 0.9922722 0.8769260 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0273259303 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\E3x_IRC_vhp115.chk" B after Tr= 0.000498 0.000007 0.000770 Rot= 1.000000 -0.000026 0.000111 0.000054 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.326947089504E-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=1.28D-02 Max=8.91D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.64D-05 Max=5.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=2.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.24D-07 Max=8.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.14D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.11D-08 Max=7.52D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=1.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000979949 0.000757213 -0.000117254 2 6 -0.000087167 0.000577404 -0.000745192 3 6 0.000064918 0.000404878 -0.000692825 4 6 -0.000458640 0.000133173 -0.001002268 5 6 -0.000924124 0.000317331 -0.001007458 6 6 0.000866368 0.000702856 -0.000130720 7 1 0.000064625 -0.000048815 0.000216924 8 1 0.000199060 0.000091245 0.000013097 9 1 0.000002198 0.000050981 -0.000051766 10 6 0.000614820 -0.000046797 0.001561760 11 6 0.000126088 -0.000954263 0.001519393 12 1 -0.000089474 0.000021124 -0.000076262 13 1 0.000184667 0.000112939 0.000021739 14 1 0.000007050 -0.000100523 0.000194486 15 1 0.000049170 -0.000160999 0.000240647 16 1 0.000063741 0.000012721 0.000218430 17 8 0.000653412 -0.003664670 0.000471504 18 16 -0.000082884 0.002409462 -0.000486998 19 8 -0.002233777 -0.000615261 -0.000147236 ------------------------------------------------------------------- Cartesian Forces: Max 0.003664670 RMS 0.000832283 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000159 at pt 25 Maximum DWI gradient std dev = 0.012489963 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 = 0.30205 NET REACTION COORDINATE UP TO THIS POINT = 4.53841 # 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 -0.494958 -0.386415 1.740622 2 6 0 -0.311276 0.823798 0.889186 3 6 0 1.084037 0.930854 0.333669 4 6 0 1.585930 -0.359404 -0.203844 5 6 0 0.517409 -1.453926 -0.160071 6 6 0 -0.064561 -1.549654 1.225288 7 1 0 1.345606 3.025432 0.642844 8 1 0 -0.986844 -0.273932 2.700392 9 1 0 -0.673395 1.751098 1.368027 10 6 0 1.738953 2.093430 0.264713 11 6 0 2.793828 -0.556317 -0.732924 12 1 0 0.835462 -2.419983 -0.599615 13 1 0 -0.142372 -2.517319 1.698555 14 1 0 3.117976 -1.502888 -1.143316 15 1 0 3.551876 0.213028 -0.795071 16 1 0 2.724714 2.197560 -0.165852 17 8 0 -2.674803 0.366689 -0.309864 18 16 0 -1.276242 0.475938 -0.692366 19 8 0 -0.528573 -1.004505 -1.057961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491073 0.000000 3 C 2.491574 1.505643 0.000000 4 C 2.848117 2.488789 1.485121 0.000000 5 C 2.403559 2.641152 2.500405 1.530239 0.000000 6 C 1.343106 2.409794 2.875271 2.486611 1.505680 7 H 4.029081 2.766430 2.133369 3.497393 4.625498 8 H 1.084326 2.223032 3.367705 3.880858 3.440554 9 H 2.177069 1.104674 2.198014 3.468364 3.745034 10 C 3.649424 2.491058 1.336133 2.501871 3.775758 11 C 4.118666 3.765319 2.504533 1.333311 2.513154 12 H 3.373740 3.748820 3.487251 2.228412 1.107982 13 H 2.160286 3.441899 3.906008 3.356002 2.240671 14 H 4.755723 4.615658 3.498784 2.130101 2.780669 15 H 4.813100 4.258369 2.807055 2.131237 3.519936 16 H 4.547292 3.495364 2.132109 2.799346 4.266800 17 O 3.085998 2.689411 3.855035 4.323459 3.677947 18 S 2.696940 1.885065 2.613544 3.021337 2.687917 19 O 2.866222 2.679793 2.877978 2.369977 1.449918 6 7 8 9 10 6 C 0.000000 7 H 4.822782 0.000000 8 H 2.157314 4.534273 0.000000 9 H 3.359467 2.495232 2.444216 0.000000 10 C 4.177011 1.079969 4.355101 2.674681 0.000000 11 C 3.604400 4.101100 5.114771 4.664740 3.021457 12 H 2.213094 5.608609 4.337785 4.852441 4.683402 13 H 1.080006 5.835298 2.597998 4.314003 5.182113 14 H 3.967495 5.180478 5.756212 5.591938 4.100945 15 H 4.501945 3.852901 5.749380 4.989747 2.818819 16 H 4.874109 1.800362 5.300877 3.754899 1.080720 17 O 3.583634 4.913273 3.510163 2.955933 4.774203 18 S 3.041150 3.893173 3.486670 2.496934 3.552983 19 O 2.392848 4.758748 3.856030 3.674200 4.060584 11 12 13 14 15 11 C 0.000000 12 H 2.706698 0.000000 13 H 4.287061 2.499444 0.000000 14 H 1.081429 2.519235 4.442429 0.000000 15 H 1.081847 3.788120 5.226895 1.803860 0.000000 16 H 2.812506 5.007907 5.824628 3.847519 2.240197 17 O 5.562090 4.491265 4.331796 6.143798 6.247446 18 S 4.199127 3.585284 3.995216 4.840275 4.836362 19 O 3.368214 2.018477 3.167986 3.681439 4.266329 16 17 18 19 16 H 0.000000 17 O 5.703299 0.000000 18 S 4.387352 1.454034 0.000000 19 O 4.651124 2.654455 1.698347 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6167388 0.9922090 0.8764007 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0614546987 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\E3x_IRC_vhp115.chk" B after Tr= 0.000586 -0.000002 0.000754 Rot= 1.000000 -0.000031 0.000117 0.000098 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.331317195940E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.65D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.76D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=3.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.68D-05 Max=5.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.08D-07 Max=7.59D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.08D-08 Max=4.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=7.54D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.31D-09 Max=1.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000738054 0.000651728 -0.000108237 2 6 0.000032904 0.000499949 -0.000556045 3 6 0.000208264 0.000388174 -0.000461427 4 6 -0.000130566 0.000126842 -0.000672773 5 6 -0.000582284 0.000328751 -0.000708468 6 6 0.000475836 0.000584696 -0.000208544 7 1 0.000092933 -0.000048302 0.000153936 8 1 0.000149288 0.000073440 -0.000001020 9 1 0.000011133 0.000047163 -0.000047091 10 6 0.000759600 -0.000158162 0.001159666 11 6 0.000106515 -0.000725620 0.001157497 12 1 -0.000060652 0.000023753 -0.000054575 13 1 0.000097953 0.000077492 -0.000003005 14 1 -0.000002168 -0.000074021 0.000146394 15 1 0.000027672 -0.000135141 0.000177180 16 1 0.000075122 -0.000019452 0.000156795 17 8 0.000186616 -0.002726418 0.000322732 18 16 -0.000892587 0.001161664 -0.000195572 19 8 -0.001293631 -0.000076537 -0.000257443 ------------------------------------------------------------------- Cartesian Forces: Max 0.002726418 RMS 0.000585191 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000102 at pt 24 Maximum DWI gradient std dev = 0.017210195 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 = 0.30186 NET REACTION COORDINATE UP TO THIS POINT = 4.84028 # 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 -0.487215 -0.378737 1.738849 2 6 0 -0.310621 0.829755 0.882547 3 6 0 1.085951 0.933753 0.328916 4 6 0 1.583328 -0.357916 -0.209603 5 6 0 0.511783 -1.449936 -0.167668 6 6 0 -0.060352 -1.542801 1.222597 7 1 0 1.359915 3.022660 0.662892 8 1 0 -0.970001 -0.263795 2.702812 9 1 0 -0.671420 1.757885 1.360916 10 6 0 1.749612 2.092158 0.277244 11 6 0 2.797036 -0.564721 -0.721009 12 1 0 0.827954 -2.416814 -0.607061 13 1 0 -0.132500 -2.509274 1.699055 14 1 0 3.119621 -1.514397 -1.125514 15 1 0 3.561634 0.198761 -0.773853 16 1 0 2.738788 2.194308 -0.145835 17 8 0 -2.676092 0.344149 -0.306067 18 16 0 -1.280726 0.479684 -0.693045 19 8 0 -0.537287 -1.003617 -1.061076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491607 0.000000 3 C 2.487045 1.505901 0.000000 4 C 2.843245 2.488051 1.485192 0.000000 5 C 2.404219 2.641267 2.501646 1.530514 0.000000 6 C 1.343046 2.409831 2.871584 2.481296 1.506253 7 H 4.017346 2.765460 2.133103 3.498493 4.627447 8 H 1.084213 2.223509 3.361018 3.874339 3.441260 9 H 2.177595 1.104734 2.198311 3.468001 3.745217 10 C 3.639369 2.490907 1.336046 2.503505 3.778439 11 C 4.107529 3.764769 2.505110 1.333189 2.512404 12 H 3.374421 3.749066 3.488396 2.228816 1.108099 13 H 2.160230 3.442024 3.900813 3.348938 2.240972 14 H 4.743792 4.614533 3.499231 2.129915 2.778928 15 H 4.800037 4.258659 2.808081 2.131189 3.519553 16 H 4.536484 3.495493 2.132196 2.802322 4.270895 17 O 3.081465 2.691481 3.860545 4.317969 3.660661 18 S 2.698269 1.883121 2.617583 3.022928 2.685617 19 O 2.869244 2.681474 2.884507 2.374646 1.448422 6 7 8 9 10 6 C 0.000000 7 H 4.813923 0.000000 8 H 2.157395 4.515591 0.000000 9 H 3.359622 2.492632 2.444795 0.000000 10 C 4.169243 1.080010 4.339376 2.673477 0.000000 11 C 3.591505 4.104851 5.099379 4.664664 3.025329 12 H 2.213738 5.611028 4.338593 4.852748 4.686393 13 H 1.079949 5.822648 2.598290 4.314327 5.170791 14 H 3.953057 5.184578 5.739781 5.591257 4.105106 15 H 4.487498 3.858265 5.730346 4.990677 2.823683 16 H 4.865570 1.800416 5.283197 3.753702 1.080694 17 O 3.569241 4.939904 3.511936 2.965837 4.794022 18 S 3.041289 3.908743 3.490151 2.494755 3.567139 19 O 2.394441 4.773086 3.860237 3.675585 4.074903 11 12 13 14 15 11 C 0.000000 12 H 2.705645 0.000000 13 H 4.268511 2.499839 0.000000 14 H 1.081467 2.516920 4.420890 0.000000 15 H 1.081807 3.787091 5.205320 1.803871 0.000000 16 H 2.818947 5.012630 5.811334 3.854777 2.248042 17 O 5.563574 4.471225 4.316526 6.141334 6.256932 18 S 4.209478 3.583801 3.996803 4.850406 4.851175 19 O 3.380235 2.016715 3.170044 3.692970 4.281281 16 17 18 19 16 H 0.000000 17 O 5.724482 0.000000 18 S 4.404074 1.454362 0.000000 19 O 4.668733 2.638370 1.699509 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6211732 0.9907675 0.8749980 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0675381998 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\E3x_IRC_vhp115.chk" B after Tr= 0.000656 -0.000009 0.000692 Rot= 1.000000 -0.000020 0.000125 0.000139 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.334455249358E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.47D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.08D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=3.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=5.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=2.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.96D-07 Max=7.02D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.03D-08 Max=4.27D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.08D-08 Max=7.56D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=1.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000454570 0.000539230 -0.000147699 2 6 0.000053433 0.000411938 -0.000464000 3 6 0.000255048 0.000328134 -0.000315456 4 6 0.000075234 0.000076824 -0.000402610 5 6 -0.000318905 0.000277380 -0.000463332 6 6 0.000203879 0.000472635 -0.000211679 7 1 0.000090033 -0.000041887 0.000097652 8 1 0.000096519 0.000058939 -0.000015586 9 1 0.000012971 0.000041067 -0.000045707 10 6 0.000720367 -0.000254812 0.000817148 11 6 0.000102139 -0.000511855 0.000838107 12 1 -0.000038305 0.000019574 -0.000035119 13 1 0.000043545 0.000053716 -0.000009787 14 1 -0.000002721 -0.000049138 0.000105537 15 1 0.000012399 -0.000102236 0.000121959 16 1 0.000064988 -0.000042286 0.000119916 17 8 -0.000032743 -0.001943257 0.000384338 18 16 -0.001216403 0.000449024 -0.000023541 19 8 -0.000576047 0.000217011 -0.000350141 ------------------------------------------------------------------- Cartesian Forces: Max 0.001943257 RMS 0.000429087 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000066 at pt 23 Maximum DWI gradient std dev = 0.022973746 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 = 0.30168 NET REACTION COORDINATE UP TO THIS POINT = 5.14195 # 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 -0.481423 -0.370219 1.735817 2 6 0 -0.309701 0.836313 0.874907 3 6 0 1.088771 0.936368 0.324515 4 6 0 1.582636 -0.356834 -0.213719 5 6 0 0.507623 -1.445655 -0.174356 6 6 0 -0.058464 -1.535458 1.219056 7 1 0 1.377183 3.019682 0.679993 8 1 0 -0.957044 -0.252620 2.702888 9 1 0 -0.668793 1.765830 1.351909 10 6 0 1.762415 2.089548 0.289048 11 6 0 2.801110 -0.572788 -0.709545 12 1 0 0.821574 -2.413548 -0.613275 13 1 0 -0.127557 -2.500879 1.698026 14 1 0 3.121953 -1.525396 -1.108559 15 1 0 3.571495 0.185283 -0.754521 16 1 0 2.755613 2.187455 -0.125578 17 8 0 -2.679020 0.322238 -0.299503 18 16 0 -1.287750 0.481431 -0.693357 19 8 0 -0.541718 -0.999771 -1.066023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492104 0.000000 3 C 2.482831 1.506210 0.000000 4 C 2.839227 2.487900 1.485250 0.000000 5 C 2.404898 2.641278 2.502126 1.530598 0.000000 6 C 1.343026 2.409742 2.868148 2.476935 1.506690 7 H 4.007569 2.765984 2.133013 3.498827 4.628744 8 H 1.084100 2.224038 3.354954 3.868777 3.441964 9 H 2.178348 1.104753 2.198313 3.467828 3.745274 10 C 3.630207 2.491485 1.335993 2.503973 3.779802 11 C 4.098274 3.764731 2.505780 1.333101 2.511653 12 H 3.375089 3.749142 3.488951 2.229111 1.108166 13 H 2.160177 3.442028 3.896236 3.343122 2.241154 14 H 4.733838 4.613899 3.499687 2.129735 2.777375 15 H 4.789207 4.259409 2.809335 2.131178 3.519071 16 H 4.526023 3.496099 2.132174 2.803043 4.272625 17 O 3.074323 2.693916 3.868179 4.316273 3.646341 18 S 2.697472 1.882013 2.625049 3.028507 2.684471 19 O 2.872330 2.681837 2.888031 2.377534 1.447411 6 7 8 9 10 6 C 0.000000 7 H 4.806347 0.000000 8 H 2.157517 4.499854 0.000000 9 H 3.359860 2.491914 2.445890 0.000000 10 C 4.161872 1.079996 4.325256 2.673058 0.000000 11 C 3.580976 4.106607 5.086347 4.664649 3.027228 12 H 2.214259 5.612596 4.339358 4.852870 4.687989 13 H 1.079919 5.811818 2.598551 4.314806 5.160353 14 H 3.941185 5.186605 5.725845 5.590691 4.107246 15 H 4.475774 3.860913 5.714289 4.991515 2.826310 16 H 4.856660 1.800448 5.266689 3.753304 1.080714 17 O 3.553079 4.968742 3.508564 2.975253 4.816235 18 S 3.039129 3.928190 3.490369 2.493171 3.585341 19 O 2.396264 4.784010 3.864638 3.675744 4.085234 11 12 13 14 15 11 C 0.000000 12 H 2.704852 0.000000 13 H 4.253355 2.500118 0.000000 14 H 1.081487 2.515127 4.403159 0.000000 15 H 1.081753 3.786283 5.187817 1.803844 0.000000 16 H 2.821707 5.014737 5.798162 3.858202 2.251650 17 O 5.567857 4.453891 4.297683 6.141630 6.268551 18 S 4.222607 3.582815 3.994864 4.862636 4.868645 19 O 3.388788 2.015518 3.172511 3.701429 4.291842 16 17 18 19 16 H 0.000000 17 O 5.748436 0.000000 18 S 4.425119 1.454680 0.000000 19 O 4.681372 2.627418 1.699825 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6274085 0.9883744 0.8730012 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0626122594 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\E3x_IRC_vhp115.chk" B after Tr= 0.000650 -0.000004 0.000584 Rot= 1.000000 -0.000001 0.000135 0.000164 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.336737726373E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.36D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=7.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.88D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.88D-05 Max=5.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.77D-06 Max=2.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.86D-07 Max=6.65D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.99D-08 Max=4.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.07D-08 Max=7.49D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.24D-09 Max=1.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000211481 0.000422235 -0.000177355 2 6 0.000048410 0.000324950 -0.000389861 3 6 0.000248527 0.000255879 -0.000212738 4 6 0.000154537 0.000027135 -0.000215343 5 6 -0.000159444 0.000211974 -0.000291520 6 6 0.000025945 0.000364375 -0.000185482 7 1 0.000071436 -0.000032555 0.000057705 8 1 0.000049125 0.000045682 -0.000020500 9 1 0.000012253 0.000032679 -0.000042548 10 6 0.000572020 -0.000277721 0.000541380 11 6 0.000098932 -0.000346287 0.000585873 12 1 -0.000024218 0.000014438 -0.000020957 13 1 0.000010363 0.000037016 -0.000009982 14 1 -0.000000374 -0.000030674 0.000073561 15 1 0.000006033 -0.000070407 0.000080734 16 1 0.000040093 -0.000048112 0.000090962 17 8 -0.000043951 -0.001360852 0.000499018 18 16 -0.001163241 0.000099856 0.000014564 19 8 -0.000157928 0.000330388 -0.000377511 ------------------------------------------------------------------- Cartesian Forces: Max 0.001360852 RMS 0.000325645 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000043 at pt 30 Maximum DWI gradient std dev = 0.027842661 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30188 NET REACTION COORDINATE UP TO THIS POINT = 5.44383 # 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 -0.478385 -0.361380 1.731478 2 6 0 -0.308656 0.843124 0.866546 3 6 0 1.092147 0.938492 0.320560 4 6 0 1.583443 -0.356338 -0.216204 5 6 0 0.504635 -1.441432 -0.180061 6 6 0 -0.059186 -1.528036 1.214828 7 1 0 1.394730 3.016745 0.693450 8 1 0 -0.949506 -0.241051 2.700303 9 1 0 -0.665797 1.774444 1.341503 10 6 0 1.775601 2.086189 0.299356 11 6 0 2.805747 -0.580256 -0.698754 12 1 0 0.816159 -2.410515 -0.618133 13 1 0 -0.127724 -2.492535 1.695714 14 1 0 3.124997 -1.535448 -1.092845 15 1 0 3.580964 0.173161 -0.737245 16 1 0 2.772967 2.178748 -0.106470 17 8 0 -2.681973 0.301295 -0.289178 18 16 0 -1.295971 0.481784 -0.693659 19 8 0 -0.542420 -0.993712 -1.072623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492563 0.000000 3 C 2.479299 1.506467 0.000000 4 C 2.836305 2.488190 1.485285 0.000000 5 C 2.405582 2.641216 2.501966 1.530544 0.000000 6 C 1.343034 2.409550 2.865142 2.473653 1.507020 7 H 3.999724 2.766969 2.133012 3.498681 4.629324 8 H 1.084000 2.224587 3.350051 3.864600 3.442664 9 H 2.179208 1.104759 2.198069 3.467818 3.745254 10 C 3.622432 2.492196 1.335952 2.503730 3.780120 11 C 4.091388 3.765060 2.506396 1.333049 2.511132 12 H 3.375718 3.749086 3.489006 2.229331 1.108186 13 H 2.160108 3.441929 3.892439 3.338692 2.241256 14 H 4.726478 4.613760 3.500082 2.129598 2.776385 15 H 4.781071 4.260298 2.810498 2.131184 3.518689 16 H 4.516812 3.496720 2.132076 2.802440 4.272757 17 O 3.062351 2.694793 3.875794 4.316431 3.633659 18 S 2.694561 1.881381 2.634450 3.036682 2.684161 19 O 2.875226 2.681228 2.888976 2.378864 1.446874 6 7 8 9 10 6 C 0.000000 7 H 4.800077 0.000000 8 H 2.157692 4.487330 0.000000 9 H 3.360119 2.491798 2.447253 0.000000 10 C 4.155376 1.079957 4.313559 2.672766 0.000000 11 C 3.573223 4.107021 5.076472 4.664641 3.027764 12 H 2.214665 5.613390 4.340065 4.852860 4.688567 13 H 1.079911 5.802979 2.598789 4.315333 5.151425 14 H 3.932484 5.187209 5.715331 5.590309 4.107962 15 H 4.467142 3.861667 5.702058 4.992022 2.827287 16 H 4.848419 1.800458 5.252637 3.753023 1.080741 17 O 3.533765 4.995872 3.497510 2.982324 4.837580 18 S 3.035017 3.948414 3.487334 2.491982 3.604823 19 O 2.398217 4.791172 3.868745 3.675039 4.091618 11 12 13 14 15 11 C 0.000000 12 H 2.704590 0.000000 13 H 4.242115 2.500306 0.000000 14 H 1.081490 2.514324 4.390019 0.000000 15 H 1.081703 3.785990 5.174901 1.803803 0.000000 16 H 2.822052 5.015200 5.786429 3.859030 2.252357 17 O 5.573146 4.438361 4.274280 6.143322 6.280252 18 S 4.236985 3.582204 3.990047 4.875811 4.886885 19 O 3.394251 2.014852 3.175237 3.707267 4.298415 16 17 18 19 16 H 0.000000 17 O 5.771878 0.000000 18 S 4.447554 1.455054 0.000000 19 O 4.689322 2.620786 1.699571 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6348206 0.9857233 0.8708497 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0655486778 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\E3x_IRC_vhp115.chk" B after Tr= 0.000565 0.000010 0.000454 Rot= 1.000000 0.000019 0.000144 0.000173 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.338412253201E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=7.05D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.76D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.64D-07 Max=2.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.95D-08 Max=4.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=7.39D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=1.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059867 0.000307176 -0.000172360 2 6 0.000039865 0.000243990 -0.000304704 3 6 0.000207440 0.000186472 -0.000138513 4 6 0.000153705 -0.000002761 -0.000101902 5 6 -0.000081334 0.000153727 -0.000186611 6 6 -0.000072828 0.000263586 -0.000156284 7 1 0.000049820 -0.000022266 0.000030983 8 1 0.000017833 0.000033087 -0.000018146 9 1 0.000010699 0.000023370 -0.000035603 10 6 0.000398811 -0.000231858 0.000326663 11 6 0.000081100 -0.000232145 0.000406704 12 1 -0.000015898 0.000010768 -0.000012305 13 1 -0.000007877 0.000024784 -0.000009628 14 1 0.000000628 -0.000018982 0.000050545 15 1 0.000003135 -0.000046780 0.000053361 16 1 0.000016212 -0.000041204 0.000064496 17 8 0.000043072 -0.000941782 0.000525079 18 16 -0.000931390 -0.000039690 0.000021147 19 8 0.000027141 0.000330508 -0.000342922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000941782 RMS 0.000244478 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 = 0.000000037 at pt 17 Maximum DWI gradient std dev = 0.032052758 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30231 NET REACTION COORDINATE UP TO THIS POINT = 5.74614 # 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 -0.477742 -0.352731 1.726222 2 6 0 -0.307453 0.849911 0.858086 3 6 0 1.095755 0.940233 0.317013 4 6 0 1.585107 -0.356350 -0.217335 5 6 0 0.502270 -1.437383 -0.185131 6 6 0 -0.062311 -1.520915 1.209915 7 1 0 1.410874 3.014264 0.703016 8 1 0 -0.946628 -0.229814 2.695718 9 1 0 -0.662531 1.783206 1.330702 10 6 0 1.787940 2.082808 0.307511 11 6 0 2.810621 -0.587324 -0.688217 12 1 0 0.811333 -2.407708 -0.622155 13 1 0 -0.132490 -2.484705 1.692006 14 1 0 3.128434 -1.544812 -1.077855 15 1 0 3.589999 0.162005 -0.721069 16 1 0 2.789162 2.169839 -0.090002 17 8 0 -2.683897 0.281092 -0.275604 18 16 0 -1.304299 0.481440 -0.693946 19 8 0 -0.540590 -0.986160 -1.080504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492985 0.000000 3 C 2.476595 1.506623 0.000000 4 C 2.834214 2.488650 1.485301 0.000000 5 C 2.406276 2.641149 2.501486 1.530426 0.000000 6 C 1.343059 2.409293 2.862803 2.471283 1.507277 7 H 3.993805 2.767873 2.133050 3.498348 4.629420 8 H 1.083921 2.225138 3.346427 3.861550 3.443373 9 H 2.180094 1.104756 2.197667 3.467851 3.745225 10 C 3.616339 2.492758 1.335922 2.503217 3.779866 11 C 4.086304 3.765513 2.506927 1.333028 2.510812 12 H 3.376317 3.748983 3.488788 2.229501 1.108169 13 H 2.160019 3.441758 3.889652 3.335508 2.241305 14 H 4.721060 4.613880 3.500413 2.129506 2.775830 15 H 4.775009 4.261113 2.811495 2.131205 3.518429 16 H 4.509401 3.497157 2.131952 2.801356 4.272116 17 O 3.045679 2.693751 3.882195 4.316726 3.621188 18 S 2.690028 1.881031 2.644389 3.045935 2.684114 19 O 2.878002 2.680232 2.888195 2.379140 1.446670 6 7 8 9 10 6 C 0.000000 7 H 4.795317 0.000000 8 H 2.157908 4.478026 0.000000 9 H 3.360367 2.491686 2.448720 0.000000 10 C 4.150251 1.079913 4.304604 2.672356 0.000000 11 C 3.567665 4.106855 5.069097 4.664572 3.027698 12 H 2.214980 5.613671 4.340729 4.852802 4.688579 13 H 1.079920 5.796441 2.598998 4.315848 5.144614 14 H 3.926234 5.187166 5.707469 5.590015 4.108016 15 H 4.460974 3.861604 5.692885 4.992201 2.827522 16 H 4.841730 1.800446 5.241631 3.752608 1.080757 17 O 3.510941 5.019470 3.479639 2.987054 4.856288 18 S 3.029298 3.967224 3.481901 2.491117 3.623429 19 O 2.400153 4.795054 3.872568 3.673986 4.094777 11 12 13 14 15 11 C 0.000000 12 H 2.704684 0.000000 13 H 4.234078 2.500414 0.000000 14 H 1.081483 2.514201 4.380542 0.000000 15 H 1.081667 3.786052 5.165746 1.803764 0.000000 16 H 2.821395 5.014871 5.777229 3.858704 2.251885 17 O 5.578004 4.423389 4.246269 6.144975 6.290818 18 S 4.251454 3.581651 3.982954 4.888988 4.904787 19 O 3.397583 2.014591 3.177892 3.711311 4.302236 16 17 18 19 16 H 0.000000 17 O 5.792770 0.000000 18 S 4.468989 1.455486 0.000000 19 O 4.693471 2.616784 1.698979 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6427323 0.9833309 0.8688472 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0861141174 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\E3x_IRC_vhp115.chk" B after Tr= 0.000449 0.000019 0.000332 Rot= 1.000000 0.000038 0.000149 0.000172 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.339605867218E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.23D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.00D-03 Max=7.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=8.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.09D-05 Max=5.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.67D-07 Max=6.40D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.91D-08 Max=3.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=7.39D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.17D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003751 0.000197098 -0.000135274 2 6 0.000029685 0.000165444 -0.000208402 3 6 0.000149062 0.000123229 -0.000086748 4 6 0.000126519 -0.000017433 -0.000042798 5 6 -0.000046034 0.000106497 -0.000123451 6 6 -0.000100538 0.000172229 -0.000124016 7 1 0.000030800 -0.000013125 0.000012889 8 1 0.000003519 0.000021084 -0.000013541 9 1 0.000008691 0.000014268 -0.000025554 10 6 0.000242386 -0.000157864 0.000161129 11 6 0.000049443 -0.000152342 0.000286691 12 1 -0.000010993 0.000008454 -0.000007924 13 1 -0.000013858 0.000016051 -0.000009543 14 1 -0.000000136 -0.000011077 0.000035013 15 1 -0.000000603 -0.000031641 0.000036253 16 1 0.000000344 -0.000029087 0.000039736 17 8 0.000133719 -0.000618547 0.000425654 18 16 -0.000674803 -0.000068821 0.000044214 19 8 0.000076547 0.000275582 -0.000264327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674803 RMS 0.000172616 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000046 at pt 13 Maximum DWI gradient std dev = 0.038736994 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30269 NET REACTION COORDINATE UP TO THIS POINT = 6.04883 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.478477 -0.344844 1.720557 2 6 0 -0.306021 0.856369 0.850210 3 6 0 1.099302 0.941712 0.313619 4 6 0 1.587205 -0.356807 -0.217367 5 6 0 0.500078 -1.433470 -0.190162 6 6 0 -0.067145 -1.514492 1.204194 7 1 0 1.424734 3.012645 0.707936 8 1 0 -0.946412 -0.219762 2.690166 9 1 0 -0.658866 1.791549 1.320726 10 6 0 1.798660 2.079928 0.312538 11 6 0 2.815807 -0.594509 -0.676711 12 1 0 0.806610 -2.404913 -0.626386 13 1 0 -0.140549 -2.477893 1.686621 14 1 0 3.132356 -1.554177 -1.061966 15 1 0 3.599097 0.150921 -0.703868 16 1 0 2.803071 2.161745 -0.077986 17 8 0 -2.684613 0.261311 -0.260066 18 16 0 -1.312298 0.481110 -0.693884 19 8 0 -0.537314 -0.977317 -1.089342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493372 0.000000 3 C 2.474689 1.506700 0.000000 4 C 2.832443 2.489140 1.485311 0.000000 5 C 2.406974 2.641123 2.500871 1.530290 0.000000 6 C 1.343093 2.409014 2.861234 2.469401 1.507493 7 H 3.990031 2.768624 2.133109 3.497970 4.629201 8 H 1.083859 2.225668 3.343941 3.858982 3.444083 9 H 2.180959 1.104739 2.197189 3.467852 3.745221 10 C 3.612117 2.493164 1.335904 2.502637 3.779284 11 C 4.081854 3.765945 2.507413 1.333027 2.510614 12 H 3.376903 3.748899 3.488435 2.229655 1.108131 13 H 2.159918 3.441551 3.887939 3.333064 2.241325 14 H 4.716253 4.614064 3.500716 2.129445 2.775518 15 H 4.769720 4.261779 2.812403 2.131240 3.518254 16 H 4.504033 3.497429 2.131822 2.800154 4.271057 17 O 3.026108 2.691562 3.887168 4.316518 3.608245 18 S 2.684583 1.880861 2.653871 3.055535 2.684038 19 O 2.880801 2.679134 2.886084 2.378855 1.446645 6 7 8 9 10 6 C 0.000000 7 H 4.792384 0.000000 8 H 2.158135 4.472138 0.000000 9 H 3.360598 2.491581 2.450187 0.000000 10 C 4.146822 1.079871 4.298500 2.671898 0.000000 11 C 3.563086 4.106567 5.062666 4.664374 3.027511 12 H 2.215247 5.613593 4.341369 4.852748 4.688234 13 H 1.079939 5.792577 2.599168 4.316326 5.140270 14 H 3.920952 5.186944 5.700483 5.589676 4.107886 15 H 4.455966 3.861413 5.684938 4.992083 2.827671 16 H 4.837029 1.800422 5.233819 3.752126 1.080762 17 O 3.485494 5.039206 3.457838 2.990683 4.871856 18 S 3.022504 3.983103 3.475182 2.490558 3.639665 19 O 2.402066 4.795793 3.876330 3.672850 4.094971 11 12 13 14 15 11 C 0.000000 12 H 2.704989 0.000000 13 H 4.227590 2.500488 0.000000 14 H 1.081474 2.514474 4.372630 0.000000 15 H 1.081642 3.786328 5.158494 1.803730 0.000000 16 H 2.820563 5.014077 5.771047 3.858072 2.251399 17 O 5.582172 4.408127 4.214866 6.146233 6.300331 18 S 4.265970 3.580985 3.974356 4.902329 4.922492 19 O 3.400033 2.014569 3.180429 3.714834 4.304812 16 17 18 19 16 H 0.000000 17 O 5.810291 0.000000 18 S 4.487776 1.455939 0.000000 19 O 4.694116 2.613962 1.698233 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6507605 0.9813846 0.8670652 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1241127405 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\E3x_IRC_vhp115.chk" B after Tr= 0.000348 0.000007 0.000234 Rot= 1.000000 0.000058 0.000151 0.000165 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340372611181E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.18D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.97D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=8.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=3.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.18D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.24D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.58D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.58D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.87D-08 Max=3.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=7.40D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.13D-09 Max=1.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010599 0.000093382 -0.000081442 2 6 0.000016253 0.000087801 -0.000111932 3 6 0.000086408 0.000065094 -0.000052129 4 6 0.000105329 -0.000025706 -0.000020590 5 6 -0.000024813 0.000067427 -0.000082095 6 6 -0.000075252 0.000089939 -0.000085304 7 1 0.000015260 -0.000006085 0.000000511 8 1 0.000000006 0.000009900 -0.000008109 9 1 0.000006048 0.000006021 -0.000014207 10 6 0.000111626 -0.000081427 0.000036123 11 6 0.000006882 -0.000087704 0.000205303 12 1 -0.000007425 0.000006889 -0.000006062 13 1 -0.000010972 0.000009658 -0.000008764 14 1 -0.000002181 -0.000004159 0.000024637 15 1 -0.000007133 -0.000022309 0.000025458 16 1 -0.000007973 -0.000016030 0.000017721 17 8 0.000186072 -0.000336731 0.000243588 18 16 -0.000445709 -0.000050654 0.000076803 19 8 0.000058173 0.000194695 -0.000159510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445709 RMS 0.000106835 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000046 at pt 19 Maximum DWI gradient std dev = 0.056159621 at pt 145 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30261 NET REACTION COORDINATE UP TO THIS POINT = 6.35144 # 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 -0.479199 -0.339325 1.715049 2 6 0 -0.304216 0.861546 0.844170 3 6 0 1.102226 0.942882 0.309798 4 6 0 1.589663 -0.357862 -0.216201 5 6 0 0.497861 -1.429755 -0.196163 6 6 0 -0.072548 -1.509974 1.197144 7 1 0 1.434014 3.012831 0.704392 8 1 0 -0.946367 -0.213225 2.684843 9 1 0 -0.654451 1.798020 1.313976 10 6 0 1.805888 2.078421 0.311170 11 6 0 2.822193 -0.602598 -0.661168 12 1 0 0.801623 -2.401758 -0.632947 13 1 0 -0.149920 -2.473606 1.678525 14 1 0 3.138119 -1.564529 -1.041227 15 1 0 3.609557 0.138752 -0.680789 16 1 0 2.812087 2.156099 -0.075562 17 8 0 -2.684485 0.242995 -0.244085 18 16 0 -1.319708 0.481738 -0.692716 19 8 0 -0.533531 -0.966869 -1.098852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493700 0.000000 3 C 2.473801 1.506735 0.000000 4 C 2.830240 2.489603 1.485330 0.000000 5 C 2.407575 2.641151 2.500131 1.530159 0.000000 6 C 1.343135 2.408811 2.860765 2.467357 1.507682 7 H 3.989832 2.769297 2.133185 3.497612 4.628601 8 H 1.083811 2.226110 3.342777 3.855959 3.444697 9 H 2.181701 1.104702 2.196714 3.467754 3.745247 10 C 3.610816 2.493474 1.335886 2.502069 3.778309 11 C 4.076139 3.766191 2.507901 1.333049 2.510565 12 H 3.377458 3.748855 3.487943 2.229842 1.108081 13 H 2.159841 3.441394 3.887631 3.330542 2.241362 14 H 4.709901 4.614134 3.501034 2.129420 2.775474 15 H 4.763037 4.262107 2.813289 2.131300 3.518199 16 H 4.501777 3.497588 2.131671 2.798946 4.269489 17 O 3.006757 2.689346 3.890476 4.316266 3.595513 18 S 2.679166 1.880823 2.661476 3.065361 2.684013 19 O 2.883540 2.677877 2.882212 2.378638 1.446679 6 7 8 9 10 6 C 0.000000 7 H 4.792525 0.000000 8 H 2.158325 4.471670 0.000000 9 H 3.360817 2.491795 2.451448 0.000000 10 C 4.146089 1.079831 4.296612 2.671613 0.000000 11 C 3.557552 4.106473 5.054646 4.663820 3.027570 12 H 2.215556 5.613036 4.341990 4.852711 4.687420 13 H 1.079954 5.792993 2.599293 4.316739 5.139630 14 H 3.914289 5.186847 5.691454 5.589034 4.107907 15 H 4.450036 3.861611 5.675192 4.991395 2.828342 16 H 4.835389 1.800390 5.230632 3.751789 1.080755 17 O 3.460095 5.053081 3.436249 2.994443 4.882678 18 S 3.015609 3.992659 3.468466 2.490377 3.650552 19 O 2.403969 4.791757 3.880047 3.671645 4.090823 11 12 13 14 15 11 C 0.000000 12 H 2.705638 0.000000 13 H 4.219988 2.500701 0.000000 14 H 1.081465 2.515325 4.362875 0.000000 15 H 1.081632 3.786948 5.150189 1.803701 0.000000 16 H 2.820185 5.012655 5.769270 3.857704 2.252098 17 O 5.586813 4.393049 4.183344 6.148601 6.310035 18 S 4.281603 3.580247 3.965507 4.917407 4.941198 19 O 3.403696 2.014599 3.182961 3.720421 4.308405 16 17 18 19 16 H 0.000000 17 O 5.822428 0.000000 18 S 4.500677 1.456325 0.000000 19 O 4.689692 2.611705 1.697494 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6585689 0.9800163 0.8654363 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1731300071 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\E3x_IRC_vhp115.chk" B after Tr= 0.000271 -0.000058 0.000139 Rot= 1.000000 0.000088 0.000152 0.000142 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340753843479E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=8.13D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=6.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.87D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.25D-05 Max=5.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.68D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.50D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=2.56D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.84D-08 Max=3.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=7.40D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.55D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004260 0.000004560 -0.000029007 2 6 -0.000000053 0.000018295 -0.000030803 3 6 0.000028456 0.000005922 -0.000029096 4 6 0.000120777 -0.000035469 -0.000029669 5 6 -0.000001441 0.000035708 -0.000051148 6 6 -0.000027257 0.000024089 -0.000041312 7 1 0.000003600 -0.000001612 -0.000006517 8 1 0.000000580 0.000000634 -0.000002608 9 1 0.000002575 -0.000000206 -0.000003693 10 6 0.000016355 -0.000009674 -0.000040767 11 6 -0.000065215 -0.000021008 0.000145441 12 1 -0.000003363 0.000006116 -0.000004553 13 1 -0.000004094 0.000005054 -0.000006513 14 1 -0.000007366 0.000004403 0.000017536 15 1 -0.000021580 -0.000018250 0.000017904 16 1 -0.000006611 -0.000003339 0.000000032 17 8 0.000183946 -0.000087132 0.000053608 18 16 -0.000239848 -0.000028951 0.000089518 19 8 0.000016277 0.000100859 -0.000048352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239848 RMS 0.000056293 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000048 at pt 39 Maximum DWI gradient std dev = 0.123145265 at pt 295 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29896 NET REACTION COORDINATE UP TO THIS POINT = 6.65040 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000726 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 -0.520033 -0.368170 1.748404 2 6 0 -0.142888 0.825430 1.166057 3 6 0 1.104393 0.915523 0.378422 4 6 0 1.612604 -0.375350 -0.159734 5 6 0 0.750222 -1.560512 0.090839 6 6 0 -0.065988 -1.598601 1.202580 7 1 0 1.367786 3.023622 0.594586 8 1 0 -1.263870 -0.387195 2.547817 9 1 0 -0.565063 1.767840 1.520486 10 6 0 1.728030 2.088786 0.193002 11 6 0 2.782300 -0.510328 -0.800078 12 1 0 0.951455 -2.455942 -0.499293 13 1 0 -0.476095 -2.534208 1.571144 14 1 0 3.140830 -1.451693 -1.191840 15 1 0 3.465330 0.308726 -0.976329 16 1 0 2.647302 2.196433 -0.362465 17 8 0 -2.708110 0.491239 -0.350050 18 16 0 -1.350469 0.372448 -0.776950 19 8 0 -0.614608 -0.827628 -1.164330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380598 0.000000 3 C 2.482635 1.477902 0.000000 4 C 2.861675 2.506261 1.488033 0.000000 5 C 2.404735 2.765223 2.517715 1.486976 0.000000 6 C 1.420577 2.425525 2.893068 2.483931 1.379716 7 H 4.049619 2.727776 2.135459 3.490265 4.652895 8 H 1.092116 2.153212 3.465836 3.950326 3.386736 9 H 2.148608 1.091782 2.194957 3.486924 3.853802 10 C 3.675554 2.458300 1.341586 2.491930 3.779408 11 C 4.173772 3.769172 2.497456 1.340317 2.454783 12 H 3.402383 3.839060 3.487198 2.209362 1.091121 13 H 2.173723 3.400337 3.977583 3.466881 2.154817 14 H 4.818815 4.639803 3.495212 2.135236 2.715163 15 H 4.874985 4.228006 2.788831 2.137144 3.464781 16 H 4.589659 3.464273 2.137806 2.779527 4.233088 17 O 3.151155 2.998437 3.904595 4.410869 4.045260 18 S 2.759629 2.332106 2.766977 3.117685 2.983672 19 O 2.950266 2.895829 2.893721 2.484802 1.993823 6 7 8 9 10 6 C 0.000000 7 H 4.877531 0.000000 8 H 2.170735 4.730159 0.000000 9 H 3.418049 2.483985 2.487553 0.000000 10 C 4.223100 1.079335 4.541707 2.668987 0.000000 11 C 3.647975 4.053978 5.253100 4.666894 2.975414 12 H 2.160230 5.603171 4.297937 4.921348 4.662285 13 H 1.085996 5.936584 2.486794 4.303266 5.303726 14 H 4.004811 5.134535 5.875336 5.608542 4.055710 15 H 4.566809 3.773344 5.938792 4.960561 2.748484 16 H 4.920731 1.799264 5.517440 3.748131 1.079441 17 O 3.709299 4.890627 3.354864 3.117895 4.746198 18 S 3.074648 4.037171 3.411544 2.800392 3.655650 19 O 2.549048 4.675019 3.794148 3.734588 3.979419 11 12 13 14 15 11 C 0.000000 12 H 2.688472 0.000000 13 H 4.509537 2.516094 0.000000 14 H 1.080828 2.506292 4.678468 0.000000 15 H 1.080946 3.767031 5.486959 1.803004 0.000000 16 H 2.745229 4.953707 5.989442 3.773626 2.146959 17 O 5.599130 4.701124 4.222109 6.220425 6.207809 18 S 4.226063 3.657286 3.837541 4.865325 4.820346 19 O 3.431085 2.355045 3.227138 3.807036 4.239403 16 17 18 19 16 H 0.000000 17 O 5.620345 0.000000 18 S 4.413717 1.428125 0.000000 19 O 4.519733 2.604844 1.460047 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5524914 0.9381035 0.8570871 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4270423763 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\E3x_IRC_vhp115.chk" B after Tr= -0.008348 0.000050 -0.007840 Rot= 0.999999 -0.000733 -0.000756 -0.000749 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.612974039439E-02 A.U. after 18 cycles NFock= 17 Conv=0.67D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.85D-03 Max=9.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=4.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.81D-05 Max=7.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.51D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.17D-06 Max=8.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.41D-07 Max=5.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.21D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=2.72D-08 Max=2.92D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.21D-09 Max=4.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101373 0.000072989 0.000278010 2 6 0.001675745 0.000449758 0.002326185 3 6 0.000156936 -0.000157861 0.000256360 4 6 0.000303226 -0.000327284 0.000435789 5 6 0.002904528 -0.001174929 0.002453454 6 6 0.000150982 -0.000290447 0.000262364 7 1 0.000008435 -0.000008721 0.000008159 8 1 -0.000062625 -0.000024970 -0.000133496 9 1 0.000125043 0.000025689 0.000152999 10 6 -0.000118562 -0.000100117 -0.000176870 11 6 -0.000075118 0.000221147 -0.000192315 12 1 0.000292956 -0.000124421 0.000239890 13 1 -0.000105463 0.000077377 -0.000092368 14 1 0.000029937 0.000016871 0.000031627 15 1 -0.000074865 0.000031498 -0.000117260 16 1 -0.000044943 -0.000000050 -0.000073418 17 8 -0.000284232 0.000503394 -0.000136176 18 16 -0.002373380 -0.000221146 -0.002276191 19 8 -0.002407226 0.001031222 -0.003246742 ------------------------------------------------------------------- Cartesian Forces: Max 0.003246742 RMS 0.000973955 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 = 0.000006651 at pt 17 Maximum DWI gradient std dev = 0.044930618 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 = 0.30311 NET REACTION COORDINATE UP TO THIS POINT = 0.30311 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.520328 -0.364852 1.749672 2 6 0 -0.132094 0.826212 1.182809 3 6 0 1.105678 0.914255 0.380303 4 6 0 1.614351 -0.377087 -0.156604 5 6 0 0.768555 -1.568808 0.109685 6 6 0 -0.063197 -1.601121 1.201870 7 1 0 1.368273 3.022987 0.594562 8 1 0 -1.272576 -0.389526 2.540923 9 1 0 -0.556405 1.769914 1.531161 10 6 0 1.727367 2.088238 0.191610 11 6 0 2.782211 -0.508796 -0.801682 12 1 0 0.970657 -2.462571 -0.482182 13 1 0 -0.487031 -2.532755 1.565900 14 1 0 3.143334 -1.450455 -1.190339 15 1 0 3.460317 0.312371 -0.985668 16 1 0 2.643872 2.196455 -0.368545 17 8 0 -2.709815 0.493870 -0.350631 18 16 0 -1.355853 0.370993 -0.783162 19 8 0 -0.627751 -0.820723 -1.180077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375025 0.000000 3 C 2.480965 1.477785 0.000000 4 C 2.861975 2.508392 1.488148 0.000000 5 C 2.408379 2.774687 2.520414 1.485422 0.000000 6 C 1.427381 2.428385 2.892811 2.481507 1.373217 7 H 4.047042 2.724510 2.135793 3.490746 4.656109 8 H 1.092046 2.150162 3.467596 3.951096 3.386421 9 H 2.146224 1.091771 2.195256 3.488603 3.863053 10 C 3.673873 2.456172 1.341767 2.492360 3.781536 11 C 4.175751 3.770096 2.496583 1.340660 2.451331 12 H 3.406558 3.847642 3.487846 2.206714 1.090855 13 H 2.175933 3.399323 3.977969 3.468390 2.150872 14 H 4.821268 4.641495 3.494397 2.135067 2.709916 15 H 4.877116 4.227498 2.787914 2.137824 3.461822 16 H 4.589042 3.462694 2.137955 2.779920 4.233524 17 O 3.153178 3.017704 3.907555 4.415273 4.070085 18 S 2.766734 2.360054 2.776314 3.126390 3.012161 19 O 2.966950 2.922551 2.906839 2.504263 2.042740 6 7 8 9 10 6 C 0.000000 7 H 4.878555 0.000000 8 H 2.173390 4.733673 0.000000 9 H 3.422800 2.480281 2.489117 0.000000 10 C 4.223519 1.079386 4.545135 2.666710 0.000000 11 C 3.647429 4.052433 5.256285 4.667016 2.973872 12 H 2.155686 5.604358 4.297532 4.929442 4.662239 13 H 1.086322 5.937332 2.482172 4.303368 5.305262 14 H 4.003399 5.133069 5.877768 5.609404 4.054269 15 H 4.567486 3.771102 5.943887 4.959125 2.746417 16 H 4.920976 1.799412 5.521854 3.746010 1.079568 17 O 3.715352 4.890872 3.347706 3.131550 4.746011 18 S 3.082295 4.043768 3.410992 2.819963 3.661333 19 O 2.569322 4.680552 3.800997 3.750641 3.986247 11 12 13 14 15 11 C 0.000000 12 H 2.683476 0.000000 13 H 4.515506 2.514839 0.000000 14 H 1.080826 2.499278 4.684845 0.000000 15 H 1.080738 3.761943 5.494251 1.802755 0.000000 16 H 2.743198 4.951676 5.992500 3.771573 2.144107 17 O 5.600995 4.722683 4.215960 6.224537 6.205381 18 S 4.230596 3.678631 3.834670 4.870949 4.820782 19 O 3.445043 2.395335 3.239019 3.823316 4.246645 16 17 18 19 16 H 0.000000 17 O 5.617926 0.000000 18 S 4.416109 1.426673 0.000000 19 O 4.523878 2.598294 1.451848 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5452953 0.9333412 0.8547861 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0323800944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\E3x_IRC_vhp115.chk" B after Tr= 0.000028 -0.000018 0.000014 Rot= 1.000000 0.000031 0.000008 -0.000017 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.535043199153E-02 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=9.58D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.49D-05 Max=7.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.35D-05 Max=3.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.69D-06 Max=8.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=9.99D-08 Max=9.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.16D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.85D-09 Max=4.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000087424 0.000313816 0.000362103 2 6 0.002614744 0.000398560 0.003764296 3 6 0.000332699 -0.000295414 0.000542655 4 6 0.000553876 -0.000472191 0.000813859 5 6 0.004338352 -0.001795056 0.004086985 6 6 0.000384343 -0.000432770 0.000222074 7 1 0.000011293 -0.000014982 0.000000956 8 1 -0.000130843 -0.000039609 -0.000163102 9 1 0.000202574 0.000041411 0.000248662 10 6 -0.000171084 -0.000154496 -0.000348487 11 6 -0.000062829 0.000390721 -0.000383932 12 1 0.000452462 -0.000182481 0.000384202 13 1 -0.000176674 0.000072916 -0.000118390 14 1 0.000052701 0.000031250 0.000034838 15 1 -0.000121818 0.000061198 -0.000195129 16 1 -0.000080926 0.000000222 -0.000126780 17 8 -0.000548201 0.000875454 -0.000170021 18 16 -0.003681418 -0.000595377 -0.003846341 19 8 -0.003881828 0.001796828 -0.005108449 ------------------------------------------------------------------- Cartesian Forces: Max 0.005108449 RMS 0.001553485 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 = 0.000004741 at pt 14 Maximum DWI gradient std dev = 0.026257068 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 = 0.30310 NET REACTION COORDINATE UP TO THIS POINT = 0.60622 # 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 -0.520655 -0.362236 1.751124 2 6 0 -0.121133 0.826900 1.199328 3 6 0 1.107405 0.912834 0.382862 4 6 0 1.616719 -0.378921 -0.152813 5 6 0 0.786463 -1.576506 0.128037 6 6 0 -0.060784 -1.603352 1.201782 7 1 0 1.368723 3.022309 0.594205 8 1 0 -1.280644 -0.391612 2.534692 9 1 0 -0.546198 1.771721 1.543655 10 6 0 1.726673 2.087622 0.189969 11 6 0 2.782171 -0.507069 -0.803558 12 1 0 0.992139 -2.470040 -0.462681 13 1 0 -0.496774 -2.531502 1.561249 14 1 0 3.146112 -1.448901 -1.189150 15 1 0 3.454723 0.316483 -0.996032 16 1 0 2.639931 2.196509 -0.375532 17 8 0 -2.711842 0.496832 -0.351070 18 16 0 -1.361637 0.369774 -0.789594 19 8 0 -0.640385 -0.814578 -1.196381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370453 0.000000 3 C 2.479622 1.477602 0.000000 4 C 2.862450 2.510462 1.488280 0.000000 5 C 2.411932 2.783479 2.522846 1.484052 0.000000 6 C 1.433048 2.431003 2.892489 2.479552 1.368020 7 H 4.045164 2.721335 2.136080 3.491117 4.658909 8 H 1.091983 2.147658 3.469111 3.951906 3.386576 9 H 2.144171 1.091754 2.195343 3.490197 3.871767 10 C 3.672804 2.454101 1.341949 2.492674 3.783340 11 C 4.178042 3.770968 2.495708 1.340958 2.448349 12 H 3.410617 3.856353 3.488848 2.204290 1.090712 13 H 2.177691 3.398671 3.978120 3.469650 2.147746 14 H 4.824026 4.643165 3.493614 2.134922 2.705403 15 H 4.879667 4.226923 2.786913 2.138426 3.459270 16 H 4.589024 3.461139 2.138134 2.780180 4.233741 17 O 3.155712 3.037178 3.911312 4.420711 4.094680 18 S 2.774588 2.388226 2.786707 3.136341 3.040457 19 O 2.984415 2.950169 2.921084 2.524549 2.090577 6 7 8 9 10 6 C 0.000000 7 H 4.879486 0.000000 8 H 2.175551 4.737034 0.000000 9 H 3.426897 2.476357 2.490297 0.000000 10 C 4.223986 1.079433 4.548438 2.664245 0.000000 11 C 3.647687 4.050689 5.259630 4.666940 2.972136 12 H 2.151797 5.605775 4.297633 4.938056 4.662378 13 H 1.086631 5.938019 2.478140 4.303544 5.306641 14 H 4.003073 5.131392 5.880564 5.610150 4.052625 15 H 4.568911 3.768520 5.949043 4.957327 2.744027 16 H 4.921455 1.799529 5.526181 3.743680 1.079670 17 O 3.721590 4.891072 3.341449 3.147275 4.745920 18 S 3.090473 4.050396 3.411327 2.841558 3.667179 19 O 2.590230 4.686621 3.809165 3.769033 3.993456 11 12 13 14 15 11 C 0.000000 12 H 2.678370 0.000000 13 H 4.521296 2.513351 0.000000 14 H 1.080825 2.492003 4.691198 0.000000 15 H 1.080561 3.756793 5.501367 1.802531 0.000000 16 H 2.740943 4.949695 5.995342 3.769245 2.140888 17 O 5.603279 4.747026 4.211211 6.229275 6.202824 18 S 4.235586 3.702927 3.832996 4.877194 4.821076 19 O 3.458722 2.438033 3.251612 3.839268 4.253158 16 17 18 19 16 H 0.000000 17 O 5.615244 0.000000 18 S 4.418252 1.425307 0.000000 19 O 4.527792 2.593314 1.445118 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5377927 0.9282986 0.8523342 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.6162790882 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\E3x_IRC_vhp115.chk" B after Tr= 0.000078 -0.000023 0.000047 Rot= 1.000000 0.000039 -0.000002 -0.000024 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.430731503593E-02 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.18D-05 Max=7.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.16D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.19D-06 Max=8.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.31D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=8.23D-08 Max=8.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.78D-08 Max=1.93D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.82D-09 Max=3.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101630 0.000308569 0.000460345 2 6 0.003121106 0.000331893 0.004449649 3 6 0.000550196 -0.000404372 0.000858707 4 6 0.000836435 -0.000564561 0.001172900 5 6 0.004967940 -0.001980762 0.004835051 6 6 0.000433768 -0.000465105 0.000315452 7 1 0.000011408 -0.000018605 -0.000011444 8 1 -0.000151458 -0.000041682 -0.000161918 9 1 0.000275162 0.000042113 0.000335460 10 6 -0.000206394 -0.000199957 -0.000502904 11 6 -0.000039390 0.000527330 -0.000551379 12 1 0.000567245 -0.000213584 0.000505975 13 1 -0.000186886 0.000064551 -0.000117436 14 1 0.000069338 0.000045452 0.000028201 15 1 -0.000157875 0.000085588 -0.000255610 16 1 -0.000110179 0.000000547 -0.000173394 17 8 -0.000800896 0.001176890 -0.000135120 18 16 -0.004610830 -0.000633645 -0.004801519 19 8 -0.004467060 0.001939341 -0.006251015 ------------------------------------------------------------------- Cartesian Forces: Max 0.006251015 RMS 0.001861839 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003331 at pt 67 Maximum DWI gradient std dev = 0.014769630 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 = 0.30314 NET REACTION COORDINATE UP TO THIS POINT = 0.90936 # 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 -0.521023 -0.360306 1.752778 2 6 0 -0.110076 0.827375 1.215530 3 6 0 1.109690 0.911234 0.386230 4 6 0 1.619804 -0.380834 -0.148260 5 6 0 0.803771 -1.583496 0.145880 6 6 0 -0.058736 -1.605309 1.202295 7 1 0 1.369062 3.021621 0.593300 8 1 0 -1.287976 -0.393438 2.529286 9 1 0 -0.534386 1.773174 1.558004 10 6 0 1.725941 2.086932 0.188016 11 6 0 2.782193 -0.505119 -0.805754 12 1 0 1.015527 -2.478090 -0.440965 13 1 0 -0.505141 -2.530524 1.557331 14 1 0 3.149106 -1.446952 -1.188510 15 1 0 3.448536 0.321095 -1.007422 16 1 0 2.635438 2.196562 -0.383528 17 8 0 -2.714212 0.500167 -0.351341 18 16 0 -1.367824 0.368751 -0.796279 19 8 0 -0.652449 -0.809173 -1.213192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366784 0.000000 3 C 2.478607 1.477362 0.000000 4 C 2.863129 2.512404 1.488401 0.000000 5 C 2.415242 2.791338 2.524883 1.482843 0.000000 6 C 1.437628 2.433261 2.892088 2.478071 1.363967 7 H 4.044038 2.718407 2.136325 3.491344 4.661206 8 H 1.091915 2.145644 3.470397 3.952796 3.387074 9 H 2.142394 1.091725 2.195217 3.491651 3.879690 10 C 3.672370 2.452188 1.342133 2.492834 3.784735 11 C 4.180705 3.771783 2.494825 1.341228 2.445947 12 H 3.414455 3.864848 3.490076 2.202114 1.090653 13 H 2.179059 3.398292 3.978047 3.470677 2.145299 14 H 4.827196 4.644807 3.492859 2.134828 2.701821 15 H 4.882664 4.226293 2.785809 2.138954 3.457218 16 H 4.589621 3.459697 2.138341 2.780258 4.233688 17 O 3.158767 3.056743 3.916020 4.427313 4.118869 18 S 2.783216 2.416535 2.798337 3.147655 3.068348 19 O 3.002621 2.978447 2.936509 2.545720 2.137108 6 7 8 9 10 6 C 0.000000 7 H 4.880365 0.000000 8 H 2.177284 4.740308 0.000000 9 H 3.430295 2.472324 2.491083 0.000000 10 C 4.224509 1.079473 4.551645 2.661651 0.000000 11 C 3.648775 4.048727 5.263197 4.666655 2.970181 12 H 2.148509 5.607273 4.298173 4.946852 4.662588 13 H 1.086900 5.938713 2.474806 4.303798 5.307886 14 H 4.003907 5.129478 5.883841 5.610763 4.050748 15 H 4.571087 3.765550 5.954276 4.955160 2.741275 16 H 4.922157 1.799618 5.530439 3.741201 1.079753 17 O 3.728051 4.891135 3.336269 3.165089 4.745913 18 S 3.099182 4.056993 3.412725 2.865253 3.673196 19 O 2.611686 4.693070 3.818752 3.789721 4.000944 11 12 13 14 15 11 C 0.000000 12 H 2.673348 0.000000 13 H 4.526920 2.511646 0.000000 14 H 1.080822 2.484799 4.697583 0.000000 15 H 1.080422 3.751778 5.508289 1.802343 0.000000 16 H 2.738411 4.947704 5.997959 3.766569 2.137230 17 O 5.606029 4.773782 4.208101 6.234631 6.200159 18 S 4.241036 3.729761 3.832689 4.883982 4.821222 19 O 3.472063 2.482693 3.265049 3.854763 4.258865 16 17 18 19 16 H 0.000000 17 O 5.612267 0.000000 18 S 4.420109 1.424078 0.000000 19 O 4.531334 2.589985 1.439821 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5300348 0.9229785 0.8497424 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1803786231 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\E3x_IRC_vhp115.chk" B after Tr= 0.000126 -0.000026 0.000076 Rot= 1.000000 0.000048 -0.000015 -0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.313951756220E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.62D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.91D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.96D-05 Max=3.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.72D-06 Max=8.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.71D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.91D-07 Max=4.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.36D-08 Max=8.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.65D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.53D-09 Max=3.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000107276 0.000233576 0.000524763 2 6 0.003308752 0.000213029 0.004653650 3 6 0.000759502 -0.000478484 0.001146401 4 6 0.001090674 -0.000605799 0.001460818 5 6 0.005053722 -0.001919587 0.005062451 6 6 0.000428752 -0.000443579 0.000413185 7 1 0.000008092 -0.000019433 -0.000028498 8 1 -0.000150291 -0.000038422 -0.000144775 9 1 0.000325506 0.000034531 0.000394409 10 6 -0.000228913 -0.000233801 -0.000626822 11 6 -0.000019605 0.000623630 -0.000681375 12 1 0.000628700 -0.000219472 0.000587941 13 1 -0.000170004 0.000051344 -0.000102380 14 1 0.000077086 0.000058326 0.000012111 15 1 -0.000182777 0.000099874 -0.000291418 16 1 -0.000131442 -0.000000819 -0.000205894 17 8 -0.000977808 0.001392469 -0.000080314 18 16 -0.005141358 -0.000615427 -0.005315077 19 8 -0.004571311 0.001868045 -0.006779176 ------------------------------------------------------------------- Cartesian Forces: Max 0.006779176 RMS 0.001987704 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002199 at pt 45 Maximum DWI gradient std dev = 0.010092655 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 = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 1.21252 # 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 -0.521405 -0.358951 1.754597 2 6 0 -0.099011 0.827557 1.231358 3 6 0 1.112544 0.909472 0.390397 4 6 0 1.623580 -0.382799 -0.142980 5 6 0 0.820413 -1.589789 0.163262 6 6 0 -0.056949 -1.607038 1.203311 7 1 0 1.369203 3.020963 0.591715 8 1 0 -1.294623 -0.395042 2.524636 9 1 0 -0.521274 1.774231 1.573839 10 6 0 1.725161 2.086175 0.185766 11 6 0 2.782253 -0.502978 -0.808257 12 1 0 1.040231 -2.486409 -0.417488 13 1 0 -0.512197 -2.529827 1.554129 14 1 0 3.152160 -1.444604 -1.188610 15 1 0 3.441846 0.326097 -1.019581 16 1 0 2.630463 2.196566 -0.392383 17 8 0 -2.716853 0.503858 -0.351467 18 16 0 -1.374356 0.367837 -0.803201 19 8 0 -0.664013 -0.804323 -1.230346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363818 0.000000 3 C 2.477848 1.477089 0.000000 4 C 2.863971 2.514177 1.488494 0.000000 5 C 2.418219 2.798166 2.526507 1.481786 0.000000 6 C 1.441304 2.435121 2.891604 2.476982 1.360795 7 H 4.043577 2.715847 2.136538 3.491429 4.663023 8 H 1.091847 2.144017 3.471483 3.953763 3.387755 9 H 2.140827 1.091691 2.194927 3.492942 3.886706 10 C 3.672457 2.450508 1.342313 2.492835 3.785735 11 C 4.183673 3.772537 2.493936 1.341477 2.444141 12 H 3.418003 3.872847 3.491407 2.200188 1.090651 13 H 2.180131 3.398078 3.977793 3.471521 2.143369 14 H 4.830755 4.646405 3.492130 2.134790 2.699200 15 H 4.885971 4.225619 2.784603 2.139405 3.455669 16 H 4.590693 3.458431 2.138558 2.780132 4.233380 17 O 3.162268 3.076234 3.921628 4.434974 4.142530 18 S 2.792503 2.444847 2.811177 3.160216 3.095700 19 O 3.021353 3.007033 2.952974 2.567709 2.182343 6 7 8 9 10 6 C 0.000000 7 H 4.881225 0.000000 8 H 2.178686 4.743548 0.000000 9 H 3.433056 2.468362 2.491552 0.000000 10 C 4.225062 1.079504 4.554762 2.659047 0.000000 11 C 3.650538 4.046578 5.266949 4.666192 2.968036 12 H 2.145714 5.608731 4.299007 4.955476 4.662786 13 H 1.087135 5.939459 2.472121 4.304112 5.309018 14 H 4.005752 5.127356 5.887585 5.611251 4.048659 15 H 4.573820 3.762237 5.959502 4.952700 2.738201 16 H 4.922989 1.799682 5.534594 3.738695 1.079820 17 O 3.734743 4.890937 3.332076 3.184528 4.745929 18 S 3.108341 4.063493 3.415090 2.890676 3.679368 19 O 2.633546 4.699648 3.829500 3.812186 4.008554 11 12 13 14 15 11 C 0.000000 12 H 2.668584 0.000000 13 H 4.532371 2.509820 0.000000 14 H 1.080814 2.477948 4.704024 0.000000 15 H 1.080318 3.747060 5.514956 1.802185 0.000000 16 H 2.735604 4.945677 6.000334 3.763544 2.133161 17 O 5.609148 4.802264 4.206548 6.240403 6.197383 18 S 4.246851 3.758421 3.833638 4.891097 4.821241 19 O 3.485071 2.528755 3.279285 3.869739 4.263843 16 17 18 19 16 H 0.000000 17 O 5.608986 0.000000 18 S 4.421718 1.422977 0.000000 19 O 4.534433 2.588033 1.435618 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5221359 0.9174418 0.8470463 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7314303358 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\E3x_IRC_vhp115.chk" B after Tr= 0.000162 -0.000027 0.000096 Rot= 1.000000 0.000055 -0.000026 -0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.193576729805E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.68D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.70D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.29D-06 Max=8.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.89D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=8.32D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.60D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.32D-09 Max=3.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101887 0.000139968 0.000559421 2 6 0.003293887 0.000082381 0.004569957 3 6 0.000936332 -0.000519568 0.001376603 4 6 0.001290869 -0.000611009 0.001665622 5 6 0.004848694 -0.001743926 0.004990070 6 6 0.000408560 -0.000402427 0.000495989 7 1 0.000001885 -0.000018291 -0.000047324 8 1 -0.000138828 -0.000033510 -0.000123414 9 1 0.000353011 0.000022409 0.000424769 10 6 -0.000244551 -0.000256237 -0.000713595 11 6 -0.000011206 0.000678136 -0.000769543 12 1 0.000645493 -0.000206805 0.000631180 13 1 -0.000142504 0.000038036 -0.000082839 14 1 0.000076493 0.000068117 -0.000009199 15 1 -0.000196660 0.000105634 -0.000305643 16 1 -0.000144534 -0.000003567 -0.000223806 17 8 -0.001074753 0.001530286 -0.000027981 18 16 -0.005376098 -0.000593536 -0.005519929 19 8 -0.004424203 0.001723908 -0.006890341 ------------------------------------------------------------------- Cartesian Forces: Max 0.006890341 RMS 0.002001545 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= -0.0004017606 Current lowest Hessian eigenvalue = 0.0000625596 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001369 at pt 45 Maximum DWI gradient std dev = 0.007783584 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 1.51569 # 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 -0.521769 -0.358070 1.756547 2 6 0 -0.088007 0.827422 1.246784 3 6 0 1.115951 0.907575 0.395316 4 6 0 1.627995 -0.384788 -0.137033 5 6 0 0.836403 -1.595437 0.180241 6 6 0 -0.055319 -1.608592 1.204752 7 1 0 1.369061 3.020367 0.589369 8 1 0 -1.300673 -0.396468 2.520626 9 1 0 -0.507209 1.774876 1.590750 10 6 0 1.724323 2.085361 0.183251 11 6 0 2.782321 -0.500692 -0.811033 12 1 0 1.065691 -2.494724 -0.392734 13 1 0 -0.518069 -2.529396 1.551583 14 1 0 3.155108 -1.441896 -1.189577 15 1 0 3.434763 0.331360 -1.032236 16 1 0 2.625096 2.196480 -0.401894 17 8 0 -2.719692 0.507876 -0.351474 18 16 0 -1.381177 0.366971 -0.810336 19 8 0 -0.675162 -0.799868 -1.247720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361396 0.000000 3 C 2.477284 1.476800 0.000000 4 C 2.864934 2.515764 1.488552 0.000000 5 C 2.420837 2.803978 2.527741 1.480861 0.000000 6 C 1.444251 2.436596 2.891048 2.476213 1.358295 7 H 4.043684 2.713715 2.136729 3.491388 4.664414 8 H 1.091779 2.142695 3.472398 3.954792 3.388513 9 H 2.139430 1.091656 2.194521 3.494064 3.892793 10 C 3.672948 2.449092 1.342485 2.492689 3.786381 11 C 4.186863 3.773233 2.493047 1.341707 2.442885 12 H 3.421218 3.880167 3.492734 2.198499 1.090684 13 H 2.180981 3.397953 3.977404 3.472226 2.141834 14 H 4.834641 4.647952 3.491427 2.134807 2.697475 15 H 4.889455 4.224916 2.783310 2.139782 3.454579 16 H 4.592097 3.457367 2.138770 2.779804 4.232840 17 O 3.166146 3.095529 3.928055 4.443559 4.165628 18 S 2.802349 2.473064 2.825155 3.173893 3.122491 19 O 3.040450 3.035683 2.970356 2.590453 2.226394 6 7 8 9 10 6 C 0.000000 7 H 4.882092 0.000000 8 H 2.179833 4.746788 0.000000 9 H 3.435267 2.464629 2.491785 0.000000 10 C 4.225622 1.079527 4.557784 2.656537 0.000000 11 C 3.652812 4.044291 5.270830 4.665596 2.965743 12 H 2.143329 5.610062 4.300003 4.963639 4.662911 13 H 1.087340 5.940284 2.469998 4.304464 5.310050 14 H 4.008421 5.125076 5.891732 5.611632 4.046399 15 H 4.576920 3.758655 5.964638 4.950044 2.734874 16 H 4.923872 1.799727 5.538607 3.736270 1.079877 17 O 3.741679 4.890368 3.328726 3.205091 4.745910 18 S 3.117905 4.069827 3.418279 2.917402 3.685676 19 O 2.655722 4.706160 3.841149 3.835939 4.016186 11 12 13 14 15 11 C 0.000000 12 H 2.664199 0.000000 13 H 4.537639 2.507961 0.000000 14 H 1.080801 2.471653 4.710503 0.000000 15 H 1.080241 3.742755 5.521315 1.802054 0.000000 16 H 2.732554 4.943604 6.002454 3.760205 2.128747 17 O 5.612535 4.831815 4.206399 6.246383 6.194506 18 S 4.252946 3.788252 3.835695 4.898337 4.821180 19 O 3.497769 2.575676 3.294244 3.884141 4.268207 16 17 18 19 16 H 0.000000 17 O 5.605416 0.000000 18 S 4.423138 1.421982 0.000000 19 O 4.537094 2.587190 1.432227 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5141776 0.9117437 0.8442723 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2747331525 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\E3x_IRC_vhp115.chk" B after Tr= 0.000186 -0.000027 0.000107 Rot= 1.000000 0.000061 -0.000037 -0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.749045659802E-03 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.72D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.61D-05 Max=2.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.91D-06 Max=8.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.69D-07 Max=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.96D-08 Max=5.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.58D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.15D-09 Max=3.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000084108 0.000055273 0.000570152 2 6 0.003158638 -0.000036618 0.004329621 3 6 0.001068830 -0.000531882 0.001536926 4 6 0.001429445 -0.000592392 0.001789722 5 6 0.004511985 -0.001533189 0.004761504 6 6 0.000395893 -0.000359701 0.000556709 7 1 -0.000006175 -0.000016163 -0.000064985 8 1 -0.000123762 -0.000028684 -0.000103510 9 1 0.000360726 0.000009130 0.000431139 10 6 -0.000256357 -0.000268434 -0.000761147 11 6 -0.000015073 0.000693738 -0.000816269 12 1 0.000630135 -0.000183430 0.000642162 13 1 -0.000113479 0.000026509 -0.000063811 14 1 0.000069476 0.000073916 -0.000031253 15 1 -0.000201282 0.000104536 -0.000303275 16 1 -0.000150376 -0.000007007 -0.000228786 17 8 -0.001105308 0.001601868 0.000012809 18 16 -0.005402959 -0.000578268 -0.005516494 19 8 -0.004166250 0.001570799 -0.006741213 ------------------------------------------------------------------- Cartesian Forces: Max 0.006741213 RMS 0.001949981 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000811 at pt 45 Maximum DWI gradient std dev = 0.006322689 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 1.81888 # 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 -0.522074 -0.357571 1.758603 2 6 0 -0.077118 0.826979 1.261794 3 6 0 1.119867 0.905576 0.400906 4 6 0 1.632979 -0.386782 -0.130498 5 6 0 0.851809 -1.600518 0.196878 6 6 0 -0.053737 -1.610018 1.206561 7 1 0 1.368564 3.019849 0.586258 8 1 0 -1.306209 -0.397762 2.517121 9 1 0 -0.492525 1.775119 1.608352 10 6 0 1.723416 2.084501 0.180527 11 6 0 2.782366 -0.498322 -0.814033 12 1 0 1.091447 -2.502829 -0.367141 13 1 0 -0.522892 -2.529204 1.549617 14 1 0 3.157805 -1.438905 -1.191444 15 1 0 3.427394 0.336744 -1.045142 16 1 0 2.619432 2.196284 -0.411840 17 8 0 -2.722666 0.512183 -0.351389 18 16 0 -1.388243 0.366118 -0.817659 19 8 0 -0.685994 -0.795684 -1.265236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359398 0.000000 3 C 2.476864 1.476510 0.000000 4 C 2.865974 2.517166 1.488577 0.000000 5 C 2.423109 2.808860 2.528634 1.480053 0.000000 6 C 1.446622 2.437735 2.890440 2.475690 1.356305 7 H 4.044239 2.712014 2.136903 3.491245 4.665452 8 H 1.091711 2.141612 3.473169 3.955860 3.389276 9 H 2.138180 1.091620 2.194047 3.495023 3.898002 10 C 3.673726 2.447942 1.342647 2.492420 3.786731 11 C 4.190178 3.773875 2.492169 1.341921 2.442096 12 H 3.424087 3.886721 3.493985 2.197024 1.090738 13 H 2.181666 3.397870 3.976922 3.472828 2.140598 14 H 4.838757 4.649445 3.490753 2.134869 2.696512 15 H 4.892991 4.224203 2.781960 2.140091 3.453873 16 H 4.593698 3.456506 2.138966 2.779294 4.232108 17 O 3.170354 3.114542 3.935196 4.452929 4.188194 18 S 2.812668 2.501113 2.840165 3.188547 3.148774 19 O 3.059807 3.064252 2.988553 2.613899 2.269443 6 7 8 9 10 6 C 0.000000 7 H 4.882969 0.000000 8 H 2.180784 4.750022 0.000000 9 H 3.437023 2.461235 2.491858 0.000000 10 C 4.226167 1.079543 4.560693 2.654203 0.000000 11 C 3.655428 4.041927 5.274765 4.664911 2.963360 12 H 2.141284 5.611215 4.301050 4.971155 4.662931 13 H 1.087518 5.941182 2.468338 4.304830 5.310986 14 H 4.011697 5.122703 5.896173 5.611926 4.044029 15 H 4.580210 3.754903 5.969608 4.947294 2.731385 16 H 4.924733 1.799758 5.542432 3.734010 1.079926 17 O 3.748884 4.889348 3.326064 3.226317 4.745815 18 S 3.127857 4.075936 3.422134 2.945017 3.692105 19 O 2.678184 4.712486 3.853470 3.860565 4.023798 11 12 13 14 15 11 C 0.000000 12 H 2.660258 0.000000 13 H 4.542692 2.506142 0.000000 14 H 1.080782 2.466019 4.716959 0.000000 15 H 1.080189 3.738919 5.527313 1.801946 0.000000 16 H 2.729324 4.941498 6.004311 3.756624 2.124091 17 O 5.616096 4.861893 4.207477 6.252389 6.191551 18 S 4.259255 3.818728 3.838713 4.905545 4.821097 19 O 3.510204 2.623017 3.309847 3.897944 4.272095 16 17 18 19 16 H 0.000000 17 O 5.601594 0.000000 18 S 4.424439 1.421065 0.000000 19 O 4.539383 2.587212 1.429427 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5062138 0.9059307 0.8414373 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8140908029 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\E3x_IRC_vhp115.chk" B after Tr= 0.000200 -0.000027 0.000112 Rot= 1.000000 0.000065 -0.000045 -0.000047 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.390529467836E-03 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.47D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.56D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.60D-08 Max=6.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.56D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.02D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054423 -0.000011731 0.000563560 2 6 0.002957805 -0.000132191 0.004012657 3 6 0.001154411 -0.000521337 0.001627845 4 6 0.001509707 -0.000559323 0.001843742 5 6 0.004133541 -0.001327376 0.004459940 6 6 0.000398799 -0.000321992 0.000597681 7 1 -0.000014866 -0.000013919 -0.000079147 8 1 -0.000108091 -0.000024597 -0.000087009 9 1 0.000353464 -0.000003140 0.000420021 10 6 -0.000265177 -0.000272072 -0.000771368 11 6 -0.000027947 0.000676142 -0.000825342 12 1 0.000594927 -0.000156014 0.000629488 13 1 -0.000086609 0.000017337 -0.000047118 14 1 0.000058533 0.000075599 -0.000050394 15 1 -0.000198880 0.000098433 -0.000289707 16 1 -0.000150401 -0.000010361 -0.000223549 17 8 -0.001088937 0.001619873 0.000040724 18 16 -0.005291398 -0.000562051 -0.005376829 19 8 -0.003874457 0.001428720 -0.006445197 ------------------------------------------------------------------- Cartesian Forces: Max 0.006445197 RMS 0.001862046 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000454 at pt 45 Maximum DWI gradient std dev = 0.005506718 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 2.12209 # 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 -0.522270 -0.357379 1.760743 2 6 0 -0.066383 0.826259 1.276383 3 6 0 1.124234 0.903509 0.407068 4 6 0 1.638457 -0.388764 -0.123459 5 6 0 0.866719 -1.605120 0.213227 6 6 0 -0.052097 -1.611355 1.208701 7 1 0 1.367665 3.019408 0.582444 8 1 0 -1.311295 -0.398963 2.514001 9 1 0 -0.477513 1.774983 1.626317 10 6 0 1.722434 2.083607 0.177664 11 6 0 2.782368 -0.495932 -0.817192 12 1 0 1.117169 -2.510597 -0.341060 13 1 0 -0.526774 -2.529219 1.548172 14 1 0 3.160148 -1.435731 -1.194154 15 1 0 3.419839 0.342117 -1.058101 16 1 0 2.613562 2.195976 -0.422002 17 8 0 -2.725726 0.516738 -0.351234 18 16 0 -1.395518 0.365265 -0.825145 19 8 0 -0.696613 -0.791682 -1.282856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357732 0.000000 3 C 2.476540 1.476227 0.000000 4 C 2.867045 2.518397 1.488575 0.000000 5 C 2.425069 2.812932 2.529251 1.479344 0.000000 6 C 1.448541 2.438596 2.889795 2.475349 1.354707 7 H 4.045112 2.710710 2.137064 3.491026 4.666211 8 H 1.091644 2.140718 3.473816 3.956935 3.390004 9 H 2.137063 1.091585 2.193542 3.495833 3.902420 10 C 3.674676 2.447034 1.342796 2.492057 3.786848 11 C 4.193517 3.774471 2.491317 1.342119 2.441674 12 H 3.426615 3.892496 3.495120 2.195738 1.090801 13 H 2.182224 3.397803 3.976376 3.473345 2.139594 14 H 4.842981 4.650877 3.490115 2.134963 2.696150 15 H 4.896468 4.223500 2.780591 2.140342 3.453466 16 H 4.595372 3.455827 2.139142 2.778640 4.231230 17 O 3.174862 3.133217 3.942944 4.462949 4.210293 18 S 2.823401 2.528939 2.856081 3.204049 3.174642 19 O 3.079369 3.092674 3.007491 2.638010 2.311699 6 7 8 9 10 6 C 0.000000 7 H 4.883840 0.000000 8 H 2.181579 4.753209 0.000000 9 H 3.438411 2.458241 2.491830 0.000000 10 C 4.226670 1.079551 4.563456 2.652095 0.000000 11 C 3.658224 4.039552 5.278667 4.664184 2.960949 12 H 2.139527 5.612179 4.302071 4.977929 4.662845 13 H 1.087673 5.942120 2.467042 4.305193 5.311816 14 H 4.015354 5.120308 5.900771 5.612158 4.041614 15 H 4.583534 3.751092 5.974340 4.944548 2.727835 16 H 4.925516 1.799780 5.546019 3.731968 1.079970 17 O 3.756390 4.887839 3.323958 3.247822 4.745624 18 S 3.138205 4.081784 3.426519 2.973163 3.698642 19 O 2.700948 4.718580 3.866289 3.885751 4.031401 11 12 13 14 15 11 C 0.000000 12 H 2.656776 0.000000 13 H 4.547485 2.504415 0.000000 14 H 1.080759 2.461070 4.723289 0.000000 15 H 1.080154 3.735560 5.532900 1.801859 0.000000 16 H 2.725994 4.939390 6.005894 3.752902 2.119316 17 O 5.619762 4.892106 4.209630 6.258287 6.188548 18 S 4.265730 3.849482 3.842575 4.912621 4.821044 19 O 3.522445 2.670478 3.326049 3.911172 4.275651 16 17 18 19 16 H 0.000000 17 O 5.597575 0.000000 18 S 4.425692 1.420208 0.000000 19 O 4.541413 2.587892 1.427058 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4982762 0.9000386 0.8385493 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3519017601 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\E3x_IRC_vhp115.chk" B after Tr= 0.000205 -0.000028 0.000113 Rot= 1.000000 0.000068 -0.000052 -0.000049 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146692722393E-02 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.39D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.25D-06 Max=8.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.57D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.42D-07 Max=3.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.34D-08 Max=6.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.54D-08 Max=1.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.91D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014662 -0.000060651 0.000545796 2 6 0.002725827 -0.000201608 0.003665233 3 6 0.001196478 -0.000494353 0.001657078 4 6 0.001539972 -0.000518408 0.001840893 5 6 0.003758604 -0.001142932 0.004131200 6 6 0.000417756 -0.000290541 0.000624041 7 1 -0.000023079 -0.000012142 -0.000088467 8 1 -0.000092864 -0.000021305 -0.000073854 9 1 0.000335980 -0.000013307 0.000397448 10 6 -0.000270428 -0.000268947 -0.000748816 11 6 -0.000044873 0.000632725 -0.000802453 12 1 0.000549477 -0.000128810 0.000601303 13 1 -0.000062781 0.000010353 -0.000032810 14 1 0.000046044 0.000073622 -0.000064354 15 1 -0.000191590 0.000088981 -0.000269508 16 1 -0.000146091 -0.000013040 -0.000210963 17 8 -0.001043370 0.001596181 0.000057703 18 16 -0.005091786 -0.000536899 -0.005152122 19 8 -0.003588614 0.001301080 -0.006077348 ------------------------------------------------------------------- Cartesian Forces: Max 0.006077348 RMS 0.001755375 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000230 at pt 45 Maximum DWI gradient std dev = 0.005157141 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 2.42530 # 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 -0.522307 -0.357433 1.762955 2 6 0 -0.055833 0.825302 1.290548 3 6 0 1.128982 0.901407 0.413694 4 6 0 1.644354 -0.390721 -0.116005 5 6 0 0.881228 -1.609325 0.229334 6 6 0 -0.050298 -1.612635 1.211153 7 1 0 1.366348 3.019029 0.578051 8 1 0 -1.315961 -0.400103 2.511177 9 1 0 -0.462413 1.774501 1.644375 10 6 0 1.721380 2.082690 0.174741 11 6 0 2.782315 -0.493589 -0.820440 12 1 0 1.142646 -2.517960 -0.314754 13 1 0 -0.529780 -2.529415 1.547219 14 1 0 3.162081 -1.432490 -1.197572 15 1 0 3.412182 0.347359 -1.070964 16 1 0 2.607569 2.195573 -0.432175 17 8 0 -2.728842 0.521494 -0.351027 18 16 0 -1.402972 0.364417 -0.832770 19 8 0 -0.707126 -0.787804 -1.300578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356329 0.000000 3 C 2.476276 1.475958 0.000000 4 C 2.868103 2.519471 1.488550 0.000000 5 C 2.426754 2.816321 2.529653 1.478721 0.000000 6 C 1.450107 2.439236 2.889126 2.475130 1.353410 7 H 4.046173 2.709739 2.137212 3.490758 4.666755 8 H 1.091578 2.139971 3.474350 3.957983 3.390673 9 H 2.136070 1.091550 2.193037 3.496511 3.906148 10 C 3.675698 2.446330 1.342930 2.491631 3.786794 11 C 4.196783 3.775026 2.490504 1.342299 2.441520 12 H 3.428822 3.897531 3.496126 2.194621 1.090866 13 H 2.182682 3.397739 3.975791 3.473785 2.138768 14 H 4.847183 4.652239 3.489519 2.135080 2.696224 15 H 4.899800 4.222830 2.779241 2.140544 3.453276 16 H 4.597016 3.455303 2.139293 2.777888 4.230259 17 O 3.179659 3.151515 3.951195 4.473502 4.231999 18 S 2.834507 2.556497 2.872773 3.220276 3.200201 19 O 3.099131 3.120934 3.027121 2.662771 2.353379 6 7 8 9 10 6 C 0.000000 7 H 4.884671 0.000000 8 H 2.182246 4.756282 0.000000 9 H 3.439508 2.455660 2.491745 0.000000 10 C 4.227105 1.079554 4.566030 2.650237 0.000000 11 C 3.661055 4.037229 5.282449 4.663454 2.958577 12 H 2.138018 5.612966 4.303016 4.983937 4.662673 13 H 1.087809 5.943048 2.466022 4.305540 5.312525 14 H 4.019177 5.117959 5.905378 5.612345 4.039226 15 H 4.586764 3.747334 5.978777 4.941892 2.724329 16 H 4.926178 1.799795 5.549318 3.730168 1.080009 17 O 3.764241 4.885842 3.322316 3.269305 4.745339 18 S 3.148981 4.087360 3.431333 3.001539 3.705282 19 O 2.724070 4.724459 3.879493 3.911271 4.039052 11 12 13 14 15 11 C 0.000000 12 H 2.653735 0.000000 13 H 4.551963 2.502815 0.000000 14 H 1.080734 2.456773 4.729372 0.000000 15 H 1.080134 3.732654 5.538030 1.801788 0.000000 16 H 2.722660 4.937325 6.007201 3.749154 2.114557 17 O 5.623486 4.922197 4.212750 6.263998 6.185533 18 S 4.272347 3.880285 3.847217 4.919518 4.821072 19 O 3.534585 2.717894 3.342845 3.923900 4.279021 16 17 18 19 16 H 0.000000 17 O 5.593425 0.000000 18 S 4.426967 1.419396 0.000000 19 O 4.543332 2.589063 1.425012 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4903821 0.8940922 0.8356093 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8894518363 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\E3x_IRC_vhp115.chk" B after Tr= 0.000205 -0.000030 0.000112 Rot= 1.000000 0.000069 -0.000057 -0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.247264161862E-02 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.96D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.28D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.16D-08 Max=7.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.52D-08 Max=1.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.84D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032515 -0.000094389 0.000522308 2 6 0.002483559 -0.000247059 0.003312822 3 6 0.001201452 -0.000456940 0.001635556 4 6 0.001530060 -0.000474045 0.001794115 5 6 0.003406872 -0.000983912 0.003799548 6 6 0.000449808 -0.000264686 0.000641150 7 1 -0.000029985 -0.000011083 -0.000092561 8 1 -0.000078330 -0.000018747 -0.000063229 9 1 0.000312174 -0.000021036 0.000368066 10 6 -0.000270832 -0.000260772 -0.000699587 11 6 -0.000060902 0.000571360 -0.000754105 12 1 0.000500278 -0.000104012 0.000564089 13 1 -0.000041794 0.000005115 -0.000020288 14 1 0.000033898 0.000068773 -0.000072275 15 1 -0.000181154 0.000077553 -0.000246001 16 1 -0.000138704 -0.000014746 -0.000193563 17 8 -0.000981911 0.001541246 0.000066554 18 16 -0.004839572 -0.000499126 -0.004878466 19 8 -0.003327433 0.001186507 -0.005684133 ------------------------------------------------------------------- Cartesian Forces: Max 0.005684133 RMS 0.001640648 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000092 at pt 33 Maximum DWI gradient std dev = 0.005107416 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 = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 2.72852 # 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 -0.522131 -0.357687 1.765235 2 6 0 -0.045493 0.824148 1.304276 3 6 0 1.134044 0.899298 0.420675 4 6 0 1.650596 -0.392641 -0.108222 5 6 0 0.895417 -1.613201 0.245234 6 6 0 -0.048247 -1.613881 1.213917 7 1 0 1.364624 3.018687 0.573241 8 1 0 -1.320206 -0.401209 2.508595 9 1 0 -0.447423 1.773713 1.662306 10 6 0 1.720263 2.081759 0.171843 11 6 0 2.782210 -0.491354 -0.823699 12 1 0 1.167750 -2.524896 -0.288409 13 1 0 -0.531930 -2.529768 1.546769 14 1 0 3.163600 -1.429292 -1.201512 15 1 0 3.404498 0.352367 -1.083622 16 1 0 2.601530 2.195100 -0.442175 17 8 0 -2.731994 0.526409 -0.350781 18 16 0 -1.410582 0.363591 -0.840521 19 8 0 -0.717644 -0.784010 -1.318421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355139 0.000000 3 C 2.476040 1.475706 0.000000 4 C 2.869113 2.520406 1.488511 0.000000 5 C 2.428201 2.819141 2.529896 1.478172 0.000000 6 C 1.451392 2.439704 2.888445 2.474984 1.352350 7 H 4.047296 2.709031 2.137348 3.490463 4.667133 8 H 1.091514 2.139340 3.474777 3.958974 3.391271 9 H 2.135191 1.091515 2.192553 3.497076 3.909284 10 C 3.676701 2.445789 1.343050 2.491173 3.786619 11 C 4.199895 3.775543 2.489745 1.342461 2.441546 12 H 3.430736 3.901885 3.497005 2.193654 1.090930 13 H 2.183061 3.397672 3.975179 3.474151 2.138085 14 H 4.851241 4.653520 3.488971 2.135207 2.696581 15 H 4.902916 4.222212 2.777950 2.140705 3.453231 16 H 4.598548 3.454900 2.139423 2.777086 4.229245 17 O 3.184752 3.169409 3.959854 4.484482 4.253385 18 S 2.845971 2.583744 2.890107 3.237122 3.225555 19 O 3.119121 3.149048 3.047413 2.688179 2.394691 6 7 8 9 10 6 C 0.000000 7 H 4.885423 0.000000 8 H 2.182807 4.759160 0.000000 9 H 3.440375 2.453475 2.491634 0.000000 10 C 4.227446 1.079553 4.568368 2.648629 0.000000 11 C 3.663800 4.035019 5.286032 4.662754 2.956305 12 H 2.136722 5.613601 4.303860 4.989200 4.662443 13 H 1.087928 5.943907 2.465209 4.305860 5.313094 14 H 4.022976 5.115719 5.909854 5.612502 4.036930 15 H 4.589801 3.743734 5.982870 4.939397 2.720962 16 H 4.926692 1.799806 5.552286 3.728609 1.080045 17 O 3.772483 4.883395 3.321092 3.290524 4.744980 18 S 3.160232 4.092680 3.436519 3.029894 3.712031 19 O 2.747639 4.730193 3.893029 3.936966 4.046839 11 12 13 14 15 11 C 0.000000 12 H 2.651096 0.000000 13 H 4.556070 2.501362 0.000000 14 H 1.080708 2.453064 4.735086 0.000000 15 H 1.080124 3.730155 5.542664 1.801732 0.000000 16 H 2.719419 4.935356 6.008232 3.745495 2.109947 17 O 5.627249 4.952006 4.216776 6.269493 6.182547 18 S 4.279102 3.911008 3.852623 4.926245 4.821227 19 O 3.546741 2.765198 3.360279 3.936256 4.282352 16 17 18 19 16 H 0.000000 17 O 5.589219 0.000000 18 S 4.428335 1.418620 0.000000 19 O 4.545307 2.590586 1.423215 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4825395 0.8881069 0.8326129 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4272200896 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\E3x_IRC_vhp115.chk" B after Tr= 0.000204 -0.000034 0.000114 Rot= 1.000000 0.000071 -0.000060 -0.000052 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340530790658E-02 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=8.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.19D-07 Max=3.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.02D-08 Max=7.20D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.50D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.78D-09 Max=2.85D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084136 -0.000116618 0.000497573 2 6 0.002243151 -0.000272802 0.002969035 3 6 0.001176773 -0.000414158 0.001574902 4 6 0.001489469 -0.000429106 0.001715030 5 6 0.003084841 -0.000848811 0.003477247 6 6 0.000490759 -0.000243451 0.000653486 7 1 -0.000035081 -0.000010730 -0.000091803 8 1 -0.000064506 -0.000016796 -0.000054217 9 1 0.000284903 -0.000026393 0.000335125 10 6 -0.000265039 -0.000249073 -0.000630382 11 6 -0.000072117 0.000499552 -0.000686869 12 1 0.000451231 -0.000082422 0.000522438 13 1 -0.000023189 0.000001141 -0.000008885 14 1 0.000023374 0.000061956 -0.000074406 15 1 -0.000168820 0.000065241 -0.000221341 16 1 -0.000129175 -0.000015451 -0.000173368 17 8 -0.000913556 0.001463999 0.000069957 18 16 -0.004559427 -0.000449037 -0.004580995 19 8 -0.003097727 0.001082959 -0.005292526 ------------------------------------------------------------------- Cartesian Forces: Max 0.005292526 RMS 0.001524383 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 21 Maximum DWI gradient std dev = 0.005225255 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 = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 3.03175 # 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 -0.521691 -0.358106 1.767593 2 6 0 -0.035392 0.822835 1.317550 3 6 0 1.139349 0.897205 0.427901 4 6 0 1.657115 -0.394518 -0.100197 5 6 0 0.909358 -1.616807 0.260952 6 6 0 -0.045854 -1.615113 1.217012 7 1 0 1.362532 3.018354 0.568197 8 1 0 -1.324006 -0.402302 2.506242 9 1 0 -0.432707 1.772655 1.679918 10 6 0 1.719103 2.080821 0.169054 11 6 0 2.782070 -0.489277 -0.826893 12 1 0 1.192411 -2.531404 -0.262161 13 1 0 -0.533207 -2.530264 1.546864 14 1 0 3.164744 -1.426237 -1.205762 15 1 0 3.396856 0.357062 -1.095988 16 1 0 2.595525 2.194589 -0.451837 17 8 0 -2.735171 0.531439 -0.350506 18 16 0 -1.418334 0.362805 -0.848384 19 8 0 -0.728273 -0.780274 -1.336421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354122 0.000000 3 C 2.475809 1.475473 0.000000 4 C 2.870045 2.521216 1.488461 0.000000 5 C 2.429444 2.821490 2.530024 1.477688 0.000000 6 C 1.452455 2.440042 2.887757 2.474873 1.351475 7 H 4.048374 2.708510 2.137468 3.490161 4.667386 8 H 1.091451 2.138802 3.475102 3.959882 3.391794 9 H 2.134420 1.091480 2.192104 3.497543 3.911912 10 C 3.677614 2.445368 1.343154 2.490711 3.786368 11 C 4.202784 3.776025 2.489051 1.342606 2.441676 12 H 3.432386 3.905625 3.497765 2.192822 1.090988 13 H 2.183374 3.397599 3.974552 3.474440 2.137514 14 H 4.855053 4.654707 3.488476 2.135337 2.697097 15 H 4.905769 4.221662 2.776748 2.140834 3.453272 16 H 4.599909 3.454586 2.139532 2.776281 4.228235 17 O 3.190161 3.186869 3.968830 4.495801 4.274510 18 S 2.857799 2.610637 2.907959 3.254490 3.250790 19 O 3.139396 3.177044 3.068352 2.714247 2.435821 6 7 8 9 10 6 C 0.000000 7 H 4.886054 0.000000 8 H 2.183277 4.761764 0.000000 9 H 3.441062 2.451647 2.491518 0.000000 10 C 4.227672 1.079549 4.570433 2.647256 0.000000 11 C 3.666362 4.032969 5.289349 4.662106 2.954186 12 H 2.135614 5.614112 4.304590 4.993757 4.662186 13 H 1.088034 5.944643 2.464547 4.306149 5.313508 14 H 4.026592 5.113638 5.914076 5.612639 4.034780 15 H 4.592569 3.740383 5.986588 4.937116 2.717818 16 H 4.927045 1.799815 5.554890 3.727278 1.080077 17 O 3.781167 4.880567 3.320281 3.311281 4.744585 18 S 3.172022 4.097787 3.442063 3.058014 3.718907 19 O 2.771764 4.735886 3.906894 3.962715 4.054870 11 12 13 14 15 11 C 0.000000 12 H 2.648815 0.000000 13 H 4.559760 2.500067 0.000000 14 H 1.080683 2.449872 4.740323 0.000000 15 H 1.080122 3.728013 5.546775 1.801688 0.000000 16 H 2.716358 4.933530 6.008994 3.742030 2.105604 17 O 5.631053 4.981437 4.221692 6.274787 6.179636 18 S 4.286012 3.941585 3.858822 4.932848 4.821555 19 O 3.559046 2.812387 3.378439 3.948407 4.285794 16 17 18 19 16 H 0.000000 17 O 5.585039 0.000000 18 S 4.429870 1.417879 0.000000 19 O 4.547520 2.592346 1.421617 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4747523 0.8820900 0.8295516 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9651438728 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\E3x_IRC_vhp115.chk" B after Tr= 0.000203 -0.000039 0.000119 Rot= 1.000000 0.000071 -0.000061 -0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.426566527807E-02 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=8.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.45D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.15D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.91D-08 Max=7.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.48D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.70D-09 Max=2.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000137326 -0.000130802 0.000474892 2 6 0.002011399 -0.000283371 0.002640928 3 6 0.001129721 -0.000369925 0.001486140 4 6 0.001426579 -0.000385419 0.001613673 5 6 0.002792732 -0.000734157 0.003170033 6 6 0.000536346 -0.000226001 0.000664283 7 1 -0.000038146 -0.000010911 -0.000087048 8 1 -0.000051408 -0.000015341 -0.000046081 9 1 0.000256121 -0.000029624 0.000300773 10 6 -0.000252032 -0.000235130 -0.000547849 11 6 -0.000076024 0.000423824 -0.000606937 12 1 0.000404432 -0.000064119 0.000479301 13 1 -0.000006592 -0.000001972 0.000001874 14 1 0.000015160 0.000054022 -0.000071687 15 1 -0.000155430 0.000052904 -0.000196775 16 1 -0.000118163 -0.000015302 -0.000151890 17 8 -0.000843930 0.001371934 0.000070103 18 16 -0.004268425 -0.000389412 -0.004276896 19 8 -0.002899665 0.000988801 -0.004916837 ------------------------------------------------------------------- Cartesian Forces: Max 0.004916837 RMS 0.001410578 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000039 at pt 70 Maximum DWI gradient std dev = 0.005419706 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 = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 3.33497 # 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 -0.520936 -0.358664 1.770047 2 6 0 -0.025555 0.821395 1.330342 3 6 0 1.144831 0.895145 0.435272 4 6 0 1.663850 -0.396344 -0.092010 5 6 0 0.923100 -1.620186 0.276497 6 6 0 -0.043040 -1.616347 1.220467 7 1 0 1.360135 3.018001 0.563104 8 1 0 -1.327319 -0.403400 2.504131 9 1 0 -0.418412 1.771368 1.697038 10 6 0 1.717933 2.079881 0.166458 11 6 0 2.781925 -0.487400 -0.829944 12 1 0 1.216585 -2.537495 -0.236119 13 1 0 -0.533571 -2.530897 1.547573 14 1 0 3.165584 -1.423407 -1.210104 15 1 0 3.389323 0.361381 -1.107986 16 1 0 2.589639 2.194066 -0.461011 17 8 0 -2.738369 0.536541 -0.350207 18 16 0 -1.426214 0.362083 -0.856355 19 8 0 -0.739119 -0.776581 -1.354619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353248 0.000000 3 C 2.475569 1.475261 0.000000 4 C 2.870882 2.521916 1.488405 0.000000 5 C 2.430508 2.823446 2.530072 1.477259 0.000000 6 C 1.453338 2.440279 2.887069 2.474768 1.350749 7 H 4.049322 2.708112 2.137571 3.489866 4.667538 8 H 1.091391 2.138339 3.475331 3.960693 3.392242 9 H 2.133747 1.091444 2.191700 3.497925 3.914106 10 C 3.678388 2.445029 1.343244 2.490265 3.786075 11 C 4.205404 3.776470 2.488429 1.342733 2.441853 12 H 3.433801 3.908817 3.498419 2.192109 1.091039 13 H 2.183632 3.397518 3.973916 3.474652 2.137035 14 H 4.858540 4.655789 3.488035 2.135462 2.697673 15 H 4.908326 4.221190 2.775660 2.140937 3.453354 16 H 4.601057 3.454332 2.139623 2.775513 4.227267 17 O 3.195916 3.203864 3.978042 4.507380 4.295415 18 S 2.870016 2.637130 2.926214 3.272297 3.275976 19 O 3.160031 3.204952 3.089927 2.740989 2.476930 6 7 8 9 10 6 C 0.000000 7 H 4.886533 0.000000 8 H 2.183668 4.764030 0.000000 9 H 3.441604 2.450128 2.491411 0.000000 10 C 4.227773 1.079544 4.572195 2.646096 0.000000 11 C 3.668670 4.031117 5.292353 4.661526 2.952258 12 H 2.134669 5.614525 4.305204 4.997660 4.661929 13 H 1.088127 5.945214 2.463997 4.306400 5.313758 14 H 4.029910 5.111753 5.917950 5.612761 4.032821 15 H 4.595021 3.737348 5.989907 4.935085 2.714957 16 H 4.927232 1.799821 5.557109 3.726153 1.080104 17 O 3.790349 4.877450 3.319909 3.331398 4.744204 18 S 3.184422 4.102743 3.447986 3.085703 3.725941 19 O 2.796570 4.741665 3.921122 3.988422 4.063270 11 12 13 14 15 11 C 0.000000 12 H 2.646848 0.000000 13 H 4.563002 2.498929 0.000000 14 H 1.080659 2.447128 4.745004 0.000000 15 H 1.080124 3.726180 5.550348 1.801653 0.000000 16 H 2.713549 4.931889 6.009503 3.738846 2.101620 17 O 5.634914 5.010427 4.227515 6.279927 6.176853 18 S 4.293106 3.971981 3.865878 4.939405 4.822107 19 O 3.571647 2.859482 3.397439 3.960552 4.289501 16 17 18 19 16 H 0.000000 17 O 5.580980 0.000000 18 S 4.431651 1.417170 0.000000 19 O 4.550155 2.594250 1.420184 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4670226 0.8760430 0.8264143 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5028403780 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\E3x_IRC_vhp115.chk" B after Tr= 0.000204 -0.000046 0.000128 Rot= 1.000000 0.000072 -0.000061 -0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.505632513449E-02 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.16D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.23D-06 Max=7.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.11D-07 Max=3.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.80D-08 Max=7.08D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.45D-08 Max=1.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.63D-09 Max=2.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000189544 -0.000139778 0.000456320 2 6 0.001791945 -0.000282759 0.002332112 3 6 0.001066832 -0.000327031 0.001379017 4 6 0.001348394 -0.000344096 0.001498472 5 6 0.002528173 -0.000636278 0.002880146 6 6 0.000582730 -0.000211690 0.000675432 7 1 -0.000039190 -0.000011391 -0.000079358 8 1 -0.000039101 -0.000014300 -0.000038346 9 1 0.000227111 -0.000031027 0.000266403 10 6 -0.000231409 -0.000219958 -0.000458062 11 6 -0.000071586 0.000349355 -0.000519774 12 1 0.000360857 -0.000048872 0.000436430 13 1 0.000008227 -0.000004516 0.000012233 14 1 0.000009473 0.000045719 -0.000065361 15 1 -0.000141518 0.000041195 -0.000173014 16 1 -0.000106113 -0.000014537 -0.000130241 17 8 -0.000776286 0.001271228 0.000068633 18 16 -0.003978198 -0.000324191 -0.003977645 19 8 -0.002729886 0.000902926 -0.004563396 ------------------------------------------------------------------- Cartesian Forces: Max 0.004563396 RMS 0.001301662 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000064 at pt 69 Maximum DWI gradient std dev = 0.005630111 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 = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 3.63819 # 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 -0.519821 -0.359344 1.772628 2 6 0 -0.016017 0.819855 1.342615 3 6 0 1.150430 0.893132 0.442693 4 6 0 1.670743 -0.398116 -0.083737 5 6 0 0.936677 -1.623369 0.291867 6 6 0 -0.039735 -1.617600 1.224322 7 1 0 1.357519 3.017601 0.558135 8 1 0 -1.330093 -0.404521 2.502302 9 1 0 -0.404671 1.769889 1.713498 10 6 0 1.716797 2.078940 0.164130 11 6 0 2.781816 -0.485752 -0.832780 12 1 0 1.240236 -2.543181 -0.210380 13 1 0 -0.532965 -2.531666 1.548985 14 1 0 3.166217 -1.420862 -1.214333 15 1 0 3.381971 0.365285 -1.119538 16 1 0 2.583962 2.193554 -0.469561 17 8 0 -2.741587 0.541679 -0.349885 18 16 0 -1.434216 0.361445 -0.864430 19 8 0 -0.750276 -0.772922 -1.373054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352494 0.000000 3 C 2.475311 1.475069 0.000000 4 C 2.871614 2.522517 1.488347 0.000000 5 C 2.431418 2.825073 2.530062 1.476881 0.000000 6 C 1.454073 2.440439 2.886384 2.474650 1.350142 7 H 4.050081 2.707784 2.137657 3.489589 4.667612 8 H 1.091332 2.137936 3.475470 3.961396 3.392618 9 H 2.133164 1.091407 2.191343 3.498234 3.915921 10 C 3.678989 2.444743 1.343321 2.489853 3.785762 11 C 4.207724 3.776880 2.487885 1.342843 2.442037 12 H 3.435006 3.911519 3.498974 2.191502 1.091080 13 H 2.183843 3.397428 3.973279 3.474787 2.136632 14 H 4.861650 4.656760 3.487650 2.135580 2.698240 15 H 4.910569 4.220800 2.774701 2.141019 3.453443 16 H 4.601975 3.454117 2.139700 2.774812 4.226372 17 O 3.202054 3.220353 3.987418 4.519149 4.316121 18 S 2.882661 2.663170 2.944768 3.290469 3.301158 19 O 3.181112 3.232790 3.112131 2.768421 2.518140 6 7 8 9 10 6 C 0.000000 7 H 4.886840 0.000000 8 H 2.183991 4.765917 0.000000 9 H 3.442027 2.448870 2.491320 0.000000 10 C 4.227744 1.079539 4.573639 2.645125 0.000000 11 C 3.670681 4.029484 5.295014 4.661024 2.950549 12 H 2.133869 5.614861 4.305706 5.000960 4.661693 13 H 1.088209 5.945593 2.463528 4.306611 5.313845 14 H 4.032849 5.110087 5.921413 5.612872 4.031078 15 H 4.597127 3.734672 5.992819 4.933322 2.712420 16 H 4.927263 1.799827 5.558938 3.725207 1.080127 17 O 3.800081 4.874152 3.320027 3.350705 4.743899 18 S 3.197512 4.107632 3.454335 3.112778 3.733177 19 O 2.822182 4.747668 3.935771 4.013992 4.072162 11 12 13 14 15 11 C 0.000000 12 H 2.645159 0.000000 13 H 4.565780 2.497947 0.000000 14 H 1.080638 2.444776 4.749080 0.000000 15 H 1.080129 3.724617 5.553383 1.801626 0.000000 16 H 2.711043 4.930460 6.009781 3.736001 2.098060 17 O 5.638864 5.038922 4.234284 6.284981 6.174256 18 S 4.300427 4.002166 3.873876 4.946012 4.822940 19 O 3.584695 2.906505 3.417414 3.972901 4.293629 16 17 18 19 16 H 0.000000 17 O 5.577140 0.000000 18 S 4.433768 1.416495 0.000000 19 O 4.553397 2.596222 1.418894 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4593531 0.8699640 0.8231882 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0397919144 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\E3x_IRC_vhp115.chk" B after Tr= 0.000208 -0.000053 0.000142 Rot= 1.000000 0.000072 -0.000060 -0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.578100872229E-02 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.07D-07 Max=3.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.69D-08 Max=6.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.43D-08 Max=1.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.56D-09 Max=2.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000238703 -0.000145654 0.000442754 2 6 0.001586647 -0.000274194 0.002044474 3 6 0.000993688 -0.000287260 0.001261703 4 6 0.001260526 -0.000305771 0.001376304 5 6 0.002288098 -0.000551981 0.002608039 6 6 0.000626635 -0.000199980 0.000687590 7 1 -0.000038380 -0.000011954 -0.000069816 8 1 -0.000027694 -0.000013610 -0.000030759 9 1 0.000198726 -0.000030904 0.000232941 10 6 -0.000203462 -0.000204302 -0.000366239 11 6 -0.000058990 0.000279909 -0.000430048 12 1 0.000320854 -0.000036358 0.000394792 13 1 0.000021370 -0.000006676 0.000022239 14 1 0.000006190 0.000037620 -0.000056694 15 1 -0.000127424 0.000030581 -0.000150437 16 1 -0.000093375 -0.000013401 -0.000109213 17 8 -0.000712293 0.001166846 0.000066674 18 16 -0.003696491 -0.000257454 -0.003690627 19 8 -0.002583329 0.000824542 -0.004233676 ------------------------------------------------------------------- Cartesian Forces: Max 0.004233676 RMS 0.001199035 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000075 at pt 69 Maximum DWI gradient std dev = 0.005814219 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 3.94141 # 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 -0.518305 -0.360137 1.775372 2 6 0 -0.006811 0.818239 1.354329 3 6 0 1.156088 0.891176 0.450081 4 6 0 1.677743 -0.399829 -0.075450 5 6 0 0.950101 -1.626378 0.307046 6 6 0 -0.035877 -1.618884 1.228622 7 1 0 1.354781 3.017135 0.553445 8 1 0 -1.332274 -0.405681 2.500812 9 1 0 -0.391611 1.768256 1.729140 10 6 0 1.715747 2.077999 0.162137 11 6 0 2.781790 -0.484346 -0.835330 12 1 0 1.263326 -2.548476 -0.185044 13 1 0 -0.531328 -2.532576 1.551197 14 1 0 3.166753 -1.418638 -1.218268 15 1 0 3.374875 0.368754 -1.130565 16 1 0 2.578599 2.193062 -0.477364 17 8 0 -2.744826 0.546816 -0.349538 18 16 0 -1.442335 0.360911 -0.872612 19 8 0 -0.761826 -0.769290 -1.391755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351841 0.000000 3 C 2.475030 1.474896 0.000000 4 C 2.872237 2.523029 1.488287 0.000000 5 C 2.432194 2.826417 2.530013 1.476546 0.000000 6 C 1.454688 2.440536 2.885708 2.474508 1.349634 7 H 4.050621 2.707488 2.137724 3.489334 4.667622 8 H 1.091276 2.137583 3.475526 3.961989 3.392927 9 H 2.132662 1.091369 2.191035 3.498480 3.917408 10 C 3.679406 2.444488 1.343383 2.489482 3.785449 11 C 4.209730 3.777251 2.487418 1.342938 2.442200 12 H 3.436025 3.913781 3.499441 2.190990 1.091112 13 H 2.184014 3.397328 3.972645 3.474850 2.136291 14 H 4.864356 4.657615 3.487320 2.135687 2.698756 15 H 4.912495 4.220489 2.773875 2.141085 3.453520 16 H 4.602658 3.453922 2.139766 2.774195 4.225568 17 O 3.208613 3.236288 3.996887 4.531045 4.336630 18 S 2.895783 2.688707 2.963529 3.308939 3.326359 19 O 3.202718 3.260564 3.134949 2.796544 2.559535 6 7 8 9 10 6 C 0.000000 7 H 4.886970 0.000000 8 H 2.184256 4.767408 0.000000 9 H 3.442352 2.447825 2.491250 0.000000 10 C 4.227591 1.079534 4.574768 2.644315 0.000000 11 C 3.672373 4.028079 5.297316 4.660601 2.949068 12 H 2.133195 5.615136 4.306104 5.003708 4.661490 13 H 1.088283 5.945773 2.463121 4.306779 5.313778 14 H 4.035370 5.108648 5.924431 5.612973 4.029566 15 H 4.598880 3.732371 5.995323 4.931829 2.710222 16 H 4.927150 1.799831 5.560389 3.724415 1.080145 17 O 3.810414 4.870794 3.320700 3.369041 4.743738 18 S 3.211370 4.112545 3.461180 3.139069 3.740666 19 O 2.848717 4.754035 3.950912 4.039330 4.081668 11 12 13 14 15 11 C 0.000000 12 H 2.643716 0.000000 13 H 4.568097 2.497112 0.000000 14 H 1.080620 2.442769 4.752536 0.000000 15 H 1.080135 3.723288 5.555896 1.801603 0.000000 16 H 2.708863 4.929257 6.009855 3.733529 2.094953 17 O 5.642940 5.066870 4.242054 6.290029 6.171908 18 S 4.308026 4.032107 3.882917 4.952774 4.824118 19 O 3.598335 2.953455 3.438498 3.985660 4.298332 16 17 18 19 16 H 0.000000 17 O 5.573627 0.000000 18 S 4.436317 1.415856 0.000000 19 O 4.557421 2.598199 1.417730 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4517487 0.8638496 0.8198598 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5754985396 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\E3x_IRC_vhp115.chk" B after Tr= 0.000216 -0.000061 0.000161 Rot= 1.000000 0.000072 -0.000058 -0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.644405525787E-02 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.97D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-06 Max=6.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.03D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.57D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.40D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.52D-09 Max=2.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000283167 -0.000149791 0.000434121 2 6 0.001396446 -0.000260197 0.001779086 3 6 0.000914859 -0.000251571 0.001140764 4 6 0.001167396 -0.000270708 0.001252534 5 6 0.002069523 -0.000478767 0.002353398 6 6 0.000665409 -0.000190382 0.000700381 7 1 -0.000035992 -0.000012424 -0.000059371 8 1 -0.000017290 -0.000013215 -0.000023250 9 1 0.000171552 -0.000029561 0.000201037 10 6 -0.000169155 -0.000188656 -0.000276582 11 6 -0.000039343 0.000217883 -0.000341585 12 1 0.000284457 -0.000026284 0.000354900 13 1 0.000032863 -0.000008544 0.000031778 14 1 0.000004976 0.000030139 -0.000046803 15 1 -0.000113389 0.000021351 -0.000129262 16 1 -0.000080256 -0.000012102 -0.000089376 17 8 -0.000652586 0.001062647 0.000064904 18 16 -0.003428254 -0.000192809 -0.003420328 19 8 -0.002454383 0.000752988 -0.003926347 ------------------------------------------------------------------- Cartesian Forces: Max 0.003926347 RMS 0.001103396 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 = 0.000000078 at pt 69 Maximum DWI gradient std dev = 0.005941823 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 4.24462 # 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 -0.516356 -0.361037 1.778319 2 6 0 0.002027 0.816568 1.365440 3 6 0 1.161754 0.889283 0.457361 4 6 0 1.684800 -0.401480 -0.067213 5 6 0 0.963373 -1.629228 0.322002 6 6 0 -0.031419 -1.620213 1.233412 7 1 0 1.352031 3.016592 0.549159 8 1 0 -1.333809 -0.406896 2.499728 9 1 0 -0.379351 1.766509 1.743814 10 6 0 1.714843 2.077056 0.160538 11 6 0 2.781898 -0.483186 -0.837536 12 1 0 1.285811 -2.553388 -0.160220 13 1 0 -0.528606 -2.533634 1.554302 14 1 0 3.167305 -1.416750 -1.221755 15 1 0 3.368113 0.371786 -1.140983 16 1 0 2.573656 2.192593 -0.484315 17 8 0 -2.748086 0.551923 -0.349162 18 16 0 -1.450570 0.360494 -0.880903 19 8 0 -0.773833 -0.765685 -1.410738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351275 0.000000 3 C 2.474728 1.474741 0.000000 4 C 2.872753 2.523462 1.488228 0.000000 5 C 2.432851 2.827520 2.529935 1.476249 0.000000 6 C 1.455202 2.440585 2.885045 2.474337 1.349207 7 H 4.050936 2.707200 2.137774 3.489106 4.667580 8 H 1.091221 2.137272 3.475510 3.962475 3.393174 9 H 2.132232 1.091331 2.190774 3.498673 3.918608 10 C 3.679641 2.444249 1.343434 2.489159 3.785144 11 C 4.211424 3.777585 2.487025 1.343018 2.442329 12 H 3.436880 3.915654 3.499825 2.190560 1.091135 13 H 2.184150 3.397219 3.972021 3.474846 2.136004 14 H 4.866656 4.658356 3.487041 2.135782 2.699195 15 H 4.914107 4.220252 2.773180 2.141136 3.453571 16 H 4.603119 3.453739 2.139822 2.773671 4.224864 17 O 3.215632 3.251618 4.006388 4.543011 4.356927 18 S 2.909437 2.713688 2.982416 3.327648 3.351581 19 O 3.224921 3.288259 3.158356 2.825346 2.601150 6 7 8 9 10 6 C 0.000000 7 H 4.886932 0.000000 8 H 2.184471 4.768514 0.000000 9 H 3.442594 2.446956 2.491201 0.000000 10 C 4.227326 1.079531 4.575598 2.643643 0.000000 11 C 3.673745 4.026896 5.299263 4.660256 2.947812 12 H 2.132632 5.615361 4.306409 5.005958 4.661326 13 H 1.088348 5.945764 2.462762 4.306904 5.313576 14 H 4.037460 5.107434 5.926995 5.613066 4.028283 15 H 4.600286 3.730438 5.997432 4.930597 2.708359 16 H 4.926915 1.799836 5.561486 3.723755 1.080159 17 O 3.821387 4.867498 3.322001 3.386247 4.743792 18 S 3.226069 4.117586 3.468600 3.164416 3.748470 19 O 2.876269 4.760894 3.966617 4.064335 4.091893 11 12 13 14 15 11 C 0.000000 12 H 2.642493 0.000000 13 H 4.569973 2.496414 0.000000 14 H 1.080604 2.441070 4.755385 0.000000 15 H 1.080142 3.722166 5.557917 1.801585 0.000000 16 H 2.707014 4.928277 6.009759 3.731433 2.092299 17 O 5.647184 5.094210 4.250874 6.295153 6.169872 18 S 4.315954 4.061757 3.893099 4.959794 4.825710 19 O 3.612698 3.000301 3.460815 3.999022 4.303757 16 17 18 19 16 H 0.000000 17 O 5.570548 0.000000 18 S 4.439399 1.415253 0.000000 19 O 4.562384 2.600137 1.416678 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4442167 0.8576971 0.8164164 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1095953710 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\E3x_IRC_vhp115.chk" B after Tr= 0.000228 -0.000069 0.000183 Rot= 1.000000 0.000072 -0.000055 -0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.705008677380E-02 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.99D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=6.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.99D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.44D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.38D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=2.38D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000321761 -0.000152945 0.000429616 2 6 0.001221850 -0.000242724 0.001536639 3 6 0.000834007 -0.000220312 0.001021216 4 6 0.001072392 -0.000238958 0.001131157 5 6 0.001869914 -0.000414791 0.002115698 6 6 0.000696991 -0.000182364 0.000712671 7 1 -0.000032363 -0.000012686 -0.000048780 8 1 -0.000007988 -0.000013057 -0.000015866 9 1 0.000146030 -0.000027313 0.000171176 10 6 -0.000130018 -0.000173306 -0.000192261 11 6 -0.000014319 0.000164502 -0.000257408 12 1 0.000251546 -0.000018326 0.000317044 13 1 0.000042694 -0.000010140 0.000040648 14 1 0.000005389 0.000023532 -0.000036589 15 1 -0.000099607 0.000013647 -0.000109636 16 1 -0.000067079 -0.000010786 -0.000071115 17 8 -0.000597182 0.000961491 0.000063626 18 16 -0.003176409 -0.000133057 -0.003169176 19 8 -0.002337610 0.000687594 -0.003638659 ------------------------------------------------------------------- Cartesian Forces: Max 0.003638659 RMS 0.001014953 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000074 at pt 69 Maximum DWI gradient std dev = 0.005995039 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 4.54782 # 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 -0.513949 -0.362042 1.781509 2 6 0 0.010460 0.814861 1.375910 3 6 0 1.167381 0.887456 0.464472 4 6 0 1.691869 -0.403067 -0.059084 5 6 0 0.976477 -1.631930 0.336697 6 6 0 -0.026331 -1.621598 1.238729 7 1 0 1.349381 3.015965 0.545380 8 1 0 -1.334652 -0.408181 2.499119 9 1 0 -0.367994 1.764685 1.757386 10 6 0 1.714144 2.076108 0.159378 11 6 0 2.782190 -0.482266 -0.839343 12 1 0 1.307637 -2.557928 -0.136024 13 1 0 -0.524756 -2.534846 1.558385 14 1 0 3.167985 -1.415196 -1.224675 15 1 0 3.361764 0.374393 -1.150708 16 1 0 2.569239 2.192141 -0.490325 17 8 0 -2.751368 0.556973 -0.348752 18 16 0 -1.458921 0.360204 -0.889311 19 8 0 -0.786340 -0.762109 -1.429996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350783 0.000000 3 C 2.474409 1.474603 0.000000 4 C 2.873169 2.523825 1.488170 0.000000 5 C 2.433406 2.828416 2.529837 1.475985 0.000000 6 C 1.455632 2.440595 2.884402 2.474135 1.348848 7 H 4.051042 2.706908 2.137807 3.488904 4.667497 8 H 1.091168 2.136997 3.475432 3.962860 3.393368 9 H 2.131865 1.091291 2.190555 3.498821 3.919560 10 C 3.679712 2.444020 1.343475 2.488881 3.784856 11 C 4.212820 3.777879 2.486701 1.343085 2.442417 12 H 3.437590 3.917182 3.500134 2.190201 1.091149 13 H 2.184257 3.397099 3.971413 3.474782 2.135762 14 H 4.868564 4.658987 3.486810 2.135867 2.699549 15 H 4.915423 4.220077 2.772609 2.141176 3.453592 16 H 4.603382 3.453561 2.139871 2.773238 4.224260 17 O 3.223142 3.266292 4.015862 4.554991 4.376981 18 S 2.923678 2.738069 3.001364 3.346541 3.376811 19 O 3.247770 3.315845 3.182311 2.854791 2.642975 6 7 8 9 10 6 C 0.000000 7 H 4.886748 0.000000 8 H 2.184644 4.769266 0.000000 9 H 3.442768 2.446229 2.491172 0.000000 10 C 4.226970 1.079528 4.576159 2.643088 0.000000 11 C 3.674813 4.025918 5.300869 4.659984 2.946768 12 H 2.132165 5.615544 4.306633 5.007766 4.661201 13 H 1.088407 5.945592 2.462441 4.306987 5.313265 14 H 4.039135 5.106427 5.929120 5.613152 4.027215 15 H 4.601367 3.728847 5.999165 4.929606 2.706808 16 H 4.926582 1.799839 5.562267 3.723205 1.080169 17 O 3.833027 4.864387 3.323999 3.402184 4.744130 18 S 3.241667 4.122859 3.476682 3.188682 3.756650 19 O 2.904897 4.768360 3.982945 4.088900 4.102926 11 12 13 14 15 11 C 0.000000 12 H 2.641465 0.000000 13 H 4.571441 2.495841 0.000000 14 H 1.080591 2.439650 4.757665 0.000000 15 H 1.080148 3.721227 5.559487 1.801569 0.000000 16 H 2.705479 4.927507 6.009527 3.729698 2.090074 17 O 5.651634 5.120877 4.260788 6.300432 6.168214 18 S 4.324266 4.091061 3.904509 4.967170 4.827788 19 O 3.627891 3.046977 3.484457 4.013150 4.310036 16 17 18 19 16 H 0.000000 17 O 5.568005 0.000000 18 S 4.443114 1.414688 0.000000 19 O 4.568423 2.601999 1.415729 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4367673 0.8515060 0.8128463 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6419333925 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\E3x_IRC_vhp115.chk" B after Tr= 0.000243 -0.000077 0.000208 Rot= 1.000000 0.000072 -0.000051 -0.000052 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760376818261E-02 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.95D-07 Max=2.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.30D-08 Max=6.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.35D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000353726 -0.000155345 0.000427980 2 6 0.001063148 -0.000223330 0.001317604 3 6 0.000753997 -0.000193385 0.000906710 4 6 0.000978121 -0.000210404 0.001014997 5 6 0.001687220 -0.000358697 0.001894511 6 6 0.000719909 -0.000175382 0.000722851 7 1 -0.000027855 -0.000012684 -0.000038591 8 1 0.000000157 -0.000013066 -0.000008727 9 1 0.000122512 -0.000024486 0.000143727 10 6 -0.000087979 -0.000158399 -0.000115481 11 6 0.000014115 0.000120068 -0.000179806 12 1 0.000221942 -0.000012235 0.000281407 13 1 0.000050845 -0.000011433 0.000048593 14 1 0.000006955 0.000017915 -0.000026716 15 1 -0.000086250 0.000007483 -0.000091678 16 1 -0.000054184 -0.000009538 -0.000054678 17 8 -0.000545780 0.000865361 0.000062873 18 16 -0.002942382 -0.000080065 -0.002938158 19 8 -0.002228218 0.000627622 -0.003367419 ------------------------------------------------------------------- Cartesian Forces: Max 0.003367419 RMS 0.000933570 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000068 at pt 69 Maximum DWI gradient std dev = 0.005963549 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 4.85102 # 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 -0.511068 -0.363151 1.784980 2 6 0 0.018462 0.813132 1.385710 3 6 0 1.172931 0.885700 0.471365 4 6 0 1.698910 -0.404588 -0.051115 5 6 0 0.989388 -1.634489 0.351083 6 6 0 -0.020597 -1.623046 1.244599 7 1 0 1.346941 3.015254 0.542182 8 1 0 -1.334770 -0.409549 2.499050 9 1 0 -0.357620 1.762818 1.769753 10 6 0 1.713712 2.075153 0.158690 11 6 0 2.782716 -0.481569 -0.840713 12 1 0 1.328752 -2.562105 -0.112575 13 1 0 -0.519761 -2.536215 1.563504 14 1 0 3.168894 -1.413957 -1.226942 15 1 0 3.355905 0.376601 -1.159663 16 1 0 2.565447 2.191697 -0.495330 17 8 0 -2.754670 0.561943 -0.348301 18 16 0 -1.467389 0.360045 -0.897844 19 8 0 -0.799368 -0.758567 -1.449499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350355 0.000000 3 C 2.474078 1.474480 0.000000 4 C 2.873493 2.524126 1.488114 0.000000 5 C 2.433871 2.829133 2.529724 1.475751 0.000000 6 C 1.455991 2.440573 2.883783 2.473908 1.348545 7 H 4.050970 2.706610 2.137825 3.488726 4.667384 8 H 1.091116 2.136752 3.475304 3.963153 3.393516 9 H 2.131554 1.091252 2.190373 3.498932 3.920300 10 C 3.679645 2.443798 1.343506 2.488645 3.784587 11 C 4.213940 3.778135 2.486439 1.343140 2.442463 12 H 3.438175 3.918410 3.500375 2.189903 1.091154 13 H 2.184339 3.396972 3.970828 3.474670 2.135558 14 H 4.870111 4.659516 3.486622 2.135941 2.699822 15 H 4.916465 4.219953 2.772148 2.141207 3.453583 16 H 4.603477 3.453388 2.139913 2.772888 4.223751 17 O 3.231166 3.280266 4.025260 4.566933 4.396751 18 S 2.938556 2.761822 3.020321 3.365571 3.402020 19 O 3.271289 3.343276 3.206757 2.884818 2.684955 6 7 8 9 10 6 C 0.000000 7 H 4.886448 0.000000 8 H 2.184781 4.769715 0.000000 9 H 3.442883 2.445619 2.491160 0.000000 10 C 4.226547 1.079527 4.576491 2.642630 0.000000 11 C 3.675603 4.025124 5.302159 4.659776 2.945913 12 H 2.131782 5.615690 4.306788 5.009188 4.661109 13 H 1.088459 5.945291 2.462152 4.307031 5.312873 14 H 4.040431 5.105607 5.930837 5.613233 4.026341 15 H 4.602155 3.727560 6.000553 4.928828 2.705537 16 H 4.926179 1.799843 5.562777 3.722749 1.080175 17 O 3.845342 4.861574 3.326758 3.416738 4.744816 18 S 3.258208 4.128470 3.485506 3.211765 3.765270 19 O 2.934616 4.776522 3.999939 4.112920 4.114828 11 12 13 14 15 11 C 0.000000 12 H 2.640611 0.000000 13 H 4.572547 2.495378 0.000000 14 H 1.080580 2.438479 4.759435 0.000000 15 H 1.080153 3.720448 5.560659 1.801554 0.000000 16 H 2.704227 4.926921 6.009198 3.728290 2.088237 17 O 5.656326 5.146802 4.271814 6.305933 6.166991 18 S 4.333009 4.119953 3.917213 4.974988 4.830423 19 O 3.643991 3.093382 3.509473 4.028172 4.317279 16 17 18 19 16 H 0.000000 17 O 5.566089 0.000000 18 S 4.447553 1.414161 0.000000 19 O 4.575639 2.603765 1.414874 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4294131 0.8452786 0.8091402 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.1726152374 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\E3x_IRC_vhp115.chk" B after Tr= 0.000262 -0.000084 0.000235 Rot= 1.000000 0.000071 -0.000047 -0.000052 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.810963200854E-02 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.44D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.91D-07 Max=2.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.15D-08 Max=6.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.32D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000378695 -0.000156860 0.000427748 2 6 0.000920490 -0.000203272 0.001122228 3 6 0.000677022 -0.000170407 0.000799759 4 6 0.000886598 -0.000184867 0.000905920 5 6 0.001519829 -0.000309499 0.001689586 6 6 0.000733293 -0.000168880 0.000729170 7 1 -0.000022834 -0.000012409 -0.000029168 8 1 0.000007120 -0.000013163 -0.000001990 9 1 0.000101276 -0.000021407 0.000118956 10 6 -0.000045138 -0.000144017 -0.000047597 11 6 0.000043933 0.000084229 -0.000110394 12 1 0.000195439 -0.000007744 0.000248146 13 1 0.000057316 -0.000012374 0.000055353 14 1 0.000009222 0.000013309 -0.000017638 15 1 -0.000073497 0.000002770 -0.000075475 16 1 -0.000041918 -0.000008397 -0.000040194 17 8 -0.000497926 0.000775486 0.000062491 18 16 -0.002726617 -0.000034719 -0.002727242 19 8 -0.002122301 0.000572220 -0.003109659 ------------------------------------------------------------------- Cartesian Forces: Max 0.003109659 RMS 0.000858884 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000060 at pt 69 Maximum DWI gradient std dev = 0.005850878 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 5.15422 # 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 -0.507709 -0.364362 1.788763 2 6 0 0.026015 0.811395 1.394825 3 6 0 1.178373 0.884014 0.478002 4 6 0 1.705887 -0.406042 -0.043348 5 6 0 1.002078 -1.636910 0.365110 6 6 0 -0.014224 -1.624561 1.251033 7 1 0 1.344809 3.014466 0.539617 8 1 0 -1.334140 -0.411013 2.499577 9 1 0 -0.348281 1.760941 1.780847 10 6 0 1.713597 2.074191 0.158494 11 6 0 2.783515 -0.481073 -0.841618 12 1 0 1.349103 -2.565931 -0.089983 13 1 0 -0.513630 -2.537742 1.569688 14 1 0 3.170115 -1.413004 -1.228502 15 1 0 3.350601 0.378444 -1.167785 16 1 0 2.562360 2.191250 -0.499293 17 8 0 -2.757986 0.566816 -0.347804 18 16 0 -1.475978 0.360019 -0.906515 19 8 0 -0.812912 -0.755069 -1.469197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349983 0.000000 3 C 2.473744 1.474370 0.000000 4 C 2.873738 2.524374 1.488059 0.000000 5 C 2.434260 2.829702 2.529602 1.475541 0.000000 6 C 1.456290 2.440528 2.883195 2.473660 1.348289 7 H 4.050761 2.706311 2.137831 3.488567 4.667250 8 H 1.091065 2.136535 3.475138 3.963364 3.393625 9 H 2.131289 1.091214 2.190224 3.499015 3.920864 10 C 3.679473 2.443584 1.343529 2.488444 3.784339 11 C 4.214816 3.778354 2.486230 1.343185 2.442472 12 H 3.438654 3.919381 3.500554 2.189655 1.091153 13 H 2.184401 3.396838 3.970273 3.474520 2.135387 14 H 4.871337 4.659953 3.486471 2.136007 2.700022 15 H 4.917264 4.219869 2.771785 2.141229 3.453546 16 H 4.603441 3.453220 2.139951 2.772608 4.223326 17 O 3.239716 3.293514 4.034538 4.578789 4.416191 18 S 2.954115 2.784939 3.039250 3.384697 3.427174 19 O 3.295467 3.370493 3.231624 2.915341 2.726997 6 7 8 9 10 6 C 0.000000 7 H 4.886067 0.000000 8 H 2.184889 4.769918 0.000000 9 H 3.442952 2.445103 2.491159 0.000000 10 C 4.226083 1.079526 4.576638 2.642253 0.000000 11 C 3.676153 4.024485 5.303167 4.659624 2.945220 12 H 2.131470 5.615803 4.306889 5.010284 4.661044 13 H 1.088507 5.944901 2.461891 4.307041 5.312432 14 H 4.041394 5.104947 5.932190 5.613308 4.025635 15 H 4.602690 3.726532 6.001632 4.928231 2.704507 16 H 4.925732 1.799847 5.563066 3.722369 1.080178 17 O 3.858321 4.859159 3.330325 3.429835 4.745900 18 S 3.275713 4.134516 3.495149 3.233604 3.774390 19 O 2.965395 4.785445 4.017614 4.136299 4.127630 11 12 13 14 15 11 C 0.000000 12 H 2.639910 0.000000 13 H 4.573341 2.495011 0.000000 14 H 1.080572 2.437529 4.760764 0.000000 15 H 1.080157 3.719811 5.561491 1.801540 0.000000 16 H 2.703221 4.926489 6.008807 3.727166 2.086738 17 O 5.661285 5.171920 4.283946 6.311711 6.166254 18 S 4.342226 4.148372 3.931248 4.983319 4.833681 19 O 3.661039 3.139389 3.535861 4.044170 4.325568 16 17 18 19 16 H 0.000000 17 O 5.564873 0.000000 18 S 4.452798 1.413672 0.000000 19 O 4.584099 2.605420 1.414104 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4221679 0.8390208 0.8052909 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7019882457 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\E3x_IRC_vhp115.chk" B after Tr= 0.000283 -0.000091 0.000263 Rot= 1.000000 0.000070 -0.000042 -0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.857195455399E-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=2.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.25D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.41D-06 Max=6.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.87D-07 Max=2.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.97D-08 Max=5.75D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.29D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000396654 -0.000157175 0.000427470 2 6 0.000793858 -0.000183539 0.000950461 3 6 0.000604719 -0.000150847 0.000701945 4 6 0.000799375 -0.000162120 0.000805094 5 6 0.001366516 -0.000266426 0.001500823 6 6 0.000736839 -0.000162352 0.000730025 7 1 -0.000017633 -0.000011890 -0.000020721 8 1 0.000012917 -0.000013272 0.000004183 9 1 0.000082528 -0.000018377 0.000097048 10 6 -0.000003558 -0.000130230 0.000010734 11 6 0.000073223 0.000056181 -0.000050167 12 1 0.000171813 -0.000004588 0.000217397 13 1 0.000062130 -0.000012909 0.000060699 14 1 0.000011786 0.000009658 -0.000009647 15 1 -0.000061521 -0.000000632 -0.000061084 16 1 -0.000030616 -0.000007370 -0.000027703 17 8 -0.000453171 0.000692499 0.000062198 18 16 -0.002528798 0.000002892 -0.002535656 19 8 -0.002017062 0.000520499 -0.002863099 ------------------------------------------------------------------- Cartesian Forces: Max 0.002863099 RMS 0.000790400 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 69 Maximum DWI gradient std dev = 0.005670060 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 5.45741 # 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 -0.503878 -0.365674 1.792879 2 6 0 0.033115 0.809662 1.403260 3 6 0 1.183687 0.882399 0.484363 4 6 0 1.712769 -0.407427 -0.035816 5 6 0 1.014517 -1.639199 0.378732 6 6 0 -0.007237 -1.626143 1.258021 7 1 0 1.343068 3.013610 0.537715 8 1 0 -1.332759 -0.412578 2.500741 9 1 0 -0.339990 1.759078 1.790650 10 6 0 1.713841 2.073223 0.158797 11 6 0 2.784618 -0.480751 -0.842049 12 1 0 1.368651 -2.569420 -0.068346 13 1 0 -0.506401 -2.539418 1.576930 14 1 0 3.171713 -1.412301 -1.229337 15 1 0 3.345907 0.379961 -1.175030 16 1 0 2.560034 2.190792 -0.502202 17 8 0 -2.761312 0.571578 -0.347256 18 16 0 -1.484693 0.360123 -0.915337 19 8 0 -0.826948 -0.751628 -1.489016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349659 0.000000 3 C 2.473414 1.474272 0.000000 4 C 2.873916 2.524576 1.488007 0.000000 5 C 2.434584 2.830146 2.529473 1.475354 0.000000 6 C 1.456540 2.440465 2.882643 2.473399 1.348072 7 H 4.050457 2.706017 2.137828 3.488425 4.667103 8 H 1.091015 2.136340 3.474946 3.963508 3.393704 9 H 2.131063 1.091177 2.190101 3.499077 3.921286 10 C 3.679228 2.443381 1.343547 2.488273 3.784112 11 C 4.215482 3.778537 2.486066 1.343223 2.442451 12 H 3.439044 3.920137 3.500679 2.189450 1.091147 13 H 2.184446 3.396701 3.969752 3.474342 2.135243 14 H 4.872287 4.660309 3.486353 2.136066 2.700160 15 H 4.917855 4.219812 2.771502 2.141244 3.453486 16 H 4.603310 3.453060 2.139984 2.772384 4.222973 17 O 3.248788 3.306027 4.043664 4.590517 4.435254 18 S 2.970389 2.807440 3.058134 3.403889 3.452239 19 O 3.320266 3.397440 3.256827 2.946257 2.768982 6 7 8 9 10 6 C 0.000000 7 H 4.885639 0.000000 8 H 2.184972 4.769936 0.000000 9 H 3.442984 2.444664 2.491166 0.000000 10 C 4.225602 1.079527 4.576645 2.641941 0.000000 11 C 3.676502 4.023974 5.303931 4.659518 2.944663 12 H 2.131217 5.615887 4.306947 5.011109 4.660996 13 H 1.088549 5.944461 2.461654 4.307021 5.311971 14 H 4.042078 5.104419 5.933228 5.613378 4.025069 15 H 4.603017 3.725716 6.002444 4.927784 2.703677 16 H 4.925267 1.799851 5.563186 3.722054 1.080178 17 O 3.871928 4.857224 3.334729 3.441452 4.747423 18 S 3.294179 4.141085 3.505673 3.254194 3.784058 19 O 2.997151 4.795167 4.035958 4.158963 4.141339 11 12 13 14 15 11 C 0.000000 12 H 2.639340 0.000000 13 H 4.573879 2.494725 0.000000 14 H 1.080564 2.436772 4.761728 0.000000 15 H 1.080161 3.719293 5.562044 1.801526 0.000000 16 H 2.702420 4.926180 6.008386 3.726279 2.085522 17 O 5.666529 5.196177 4.297140 6.317802 6.166040 18 S 4.351949 4.176265 3.946617 4.992214 4.837617 19 O 3.679042 3.184859 3.563560 4.061184 4.334952 16 17 18 19 16 H 0.000000 17 O 5.564403 0.000000 18 S 4.458907 1.413218 0.000000 19 O 4.593832 2.606962 1.413410 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4150459 0.8327413 0.8012941 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2305967999 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\E3x_IRC_vhp115.chk" B after Tr= 0.000306 -0.000096 0.000292 Rot= 1.000000 0.000069 -0.000038 -0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.899467849950E-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=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.25D-05 Max=8.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=5.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.83D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.79D-08 Max=5.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.27D-08 Max=1.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.22D-09 Max=2.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000407858 -0.000155921 0.000425895 2 6 0.000683047 -0.000164887 0.000801901 3 6 0.000538263 -0.000134125 0.000614170 4 6 0.000717639 -0.000141944 0.000713117 5 6 0.001226296 -0.000228869 0.001328220 6 6 0.000730827 -0.000155402 0.000724173 7 1 -0.000012546 -0.000011178 -0.000013350 8 1 0.000017593 -0.000013319 0.000009640 9 1 0.000066373 -0.000015632 0.000078078 10 6 0.000034918 -0.000117109 0.000059374 11 6 0.000100342 0.000034942 0.000000426 12 1 0.000150826 -0.000002488 0.000189275 13 1 0.000065344 -0.000013012 0.000064480 14 1 0.000014316 0.000006859 -0.000002887 15 1 -0.000050482 -0.000002925 -0.000048517 16 1 -0.000020540 -0.000006456 -0.000017161 17 8 -0.000411128 0.000616563 0.000061684 18 16 -0.002348129 0.000033291 -0.002362145 19 8 -0.001910817 0.000471614 -0.002626374 ------------------------------------------------------------------- Cartesian Forces: Max 0.002626374 RMS 0.000727579 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 69 Maximum DWI gradient std dev = 0.005445237 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 5.76060 # 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 -0.499590 -0.367079 1.797339 2 6 0 0.039779 0.807941 1.411042 3 6 0 1.188863 0.880853 0.490441 4 6 0 1.719536 -0.408744 -0.028541 5 6 0 1.026679 -1.641359 0.391911 6 6 0 0.000324 -1.627788 1.265534 7 1 0 1.341782 3.012696 0.536485 8 1 0 -1.330635 -0.414247 2.502566 9 1 0 -0.332718 1.757246 1.799188 10 6 0 1.714472 2.072251 0.159596 11 6 0 2.786045 -0.480576 -0.842008 12 1 0 1.387366 -2.572591 -0.047738 13 1 0 -0.498145 -2.541229 1.585182 14 1 0 3.173729 -1.411807 -1.229456 15 1 0 3.341860 0.381197 -1.181377 16 1 0 2.558498 2.190317 -0.504077 17 8 0 -2.764639 0.576219 -0.346654 18 16 0 -1.493542 0.360351 -0.924329 19 8 0 -0.841437 -0.748265 -1.508869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349376 0.000000 3 C 2.473093 1.474184 0.000000 4 C 2.874038 2.524739 1.487957 0.000000 5 C 2.434854 2.830490 2.529341 1.475185 0.000000 6 C 1.456749 2.440390 2.882130 2.473133 1.347889 7 H 4.050097 2.705736 2.137816 3.488295 4.666950 8 H 1.090966 2.136166 3.474738 3.963595 3.393759 9 H 2.130870 1.091142 2.189999 3.499122 3.921595 10 C 3.678940 2.443193 1.343559 2.488123 3.783904 11 C 4.215973 3.778689 2.485940 1.343253 2.442405 12 H 3.439360 3.920718 3.500759 2.189278 1.091136 13 H 2.184477 3.396561 3.969269 3.474148 2.135123 14 H 4.873009 4.660596 3.486262 2.136119 2.700249 15 H 4.918273 4.219774 2.771286 2.141255 3.453409 16 H 4.603118 3.452911 2.140015 2.772203 4.222678 17 O 3.258369 3.317824 4.052618 4.602084 4.453900 18 S 2.987402 2.829376 3.076978 3.423129 3.477189 19 O 3.345620 3.424062 3.282283 2.977453 2.810772 6 7 8 9 10 6 C 0.000000 7 H 4.885193 0.000000 8 H 2.185036 4.769825 0.000000 9 H 3.442986 2.444285 2.491176 0.000000 10 C 4.225125 1.079528 4.576555 2.641681 0.000000 11 C 3.676693 4.023566 5.304492 4.659447 2.944215 12 H 2.131014 5.615944 4.306975 5.011717 4.660959 13 H 1.088587 5.944004 2.461440 4.306977 5.311512 14 H 4.042539 5.103998 5.934004 5.613443 4.024618 15 H 4.603179 3.725070 6.003031 4.927454 2.703010 16 H 4.924805 1.799854 5.563184 3.721789 1.080177 17 O 3.886106 4.855827 3.339977 3.451624 4.749404 18 S 3.313582 4.148249 3.517122 3.273587 3.794318 19 O 3.029758 4.805699 4.054935 4.180864 4.155930 11 12 13 14 15 11 C 0.000000 12 H 2.638881 0.000000 13 H 4.574216 2.494507 0.000000 14 H 1.080558 2.436179 4.762399 0.000000 15 H 1.080164 3.718877 5.562380 1.801511 0.000000 16 H 2.701785 4.925961 6.007962 3.725584 2.084540 17 O 5.672062 5.219530 4.311319 6.324223 6.166371 18 S 4.362201 4.203592 3.963285 5.001705 4.842274 19 O 3.697971 3.229648 3.592454 4.079205 4.345447 16 17 18 19 16 H 0.000000 17 O 5.564700 0.000000 18 S 4.465917 1.412797 0.000000 19 O 4.604826 2.608392 1.412783 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4080603 0.8264508 0.7971477 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7591091690 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\E3x_IRC_vhp115.chk" B after Tr= 0.000330 -0.000101 0.000319 Rot= 1.000000 0.000067 -0.000033 -0.000049 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.938137840984E-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=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.37D-06 Max=5.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.79D-07 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.80D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.59D-08 Max=5.14D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.24D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000412797 -0.000152838 0.000422096 2 6 0.000587586 -0.000147796 0.000675699 3 6 0.000478393 -0.000119673 0.000536775 4 6 0.000642265 -0.000124093 0.000630222 5 6 0.001098372 -0.000196269 0.001171658 6 6 0.000715963 -0.000147764 0.000710938 7 1 -0.000007806 -0.000010332 -0.000007070 8 1 0.000021226 -0.000013250 0.000014286 9 1 0.000052837 -0.000013333 0.000062046 10 6 0.000068871 -0.000104762 0.000098616 11 6 0.000123986 0.000019427 0.000041436 12 1 0.000132254 -0.000001194 0.000163860 13 1 0.000067061 -0.000012693 0.000066629 14 1 0.000016561 0.000004792 0.000002595 15 1 -0.000040524 -0.000004320 -0.000037731 16 1 -0.000011896 -0.000005641 -0.000008494 17 8 -0.000371475 0.000547529 0.000060647 18 16 -0.002183584 0.000057429 -0.002205109 19 8 -0.001802886 0.000424779 -0.002399098 ------------------------------------------------------------------- Cartesian Forces: Max 0.002399098 RMS 0.000669895 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 = 0.005203284 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 6.06379 # 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 -0.494868 -0.368570 1.802146 2 6 0 0.046038 0.806238 1.418222 3 6 0 1.193902 0.879373 0.496244 4 6 0 1.726174 -0.409994 -0.021534 5 6 0 1.038545 -1.643396 0.404619 6 6 0 0.008401 -1.629485 1.273525 7 1 0 1.340991 3.011737 0.535922 8 1 0 -1.327795 -0.416016 2.505056 9 1 0 -0.326398 1.755456 1.806544 10 6 0 1.715503 2.071278 0.160876 11 6 0 2.787805 -0.480518 -0.841512 12 1 0 1.405236 -2.575463 -0.028207 13 1 0 -0.488958 -2.543156 1.594362 14 1 0 3.176179 -1.411480 -1.228896 15 1 0 3.338477 0.382195 -1.186832 16 1 0 2.557748 2.189824 -0.504967 17 8 0 -2.767960 0.580730 -0.345998 18 16 0 -1.502533 0.360697 -0.933512 19 8 0 -0.856324 -0.745000 -1.528662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349129 0.000000 3 C 2.472789 1.474104 0.000000 4 C 2.874118 2.524871 1.487910 0.000000 5 C 2.435080 2.830753 2.529209 1.475033 0.000000 6 C 1.456923 2.440307 2.881657 2.472869 1.347734 7 H 4.049714 2.705474 2.137800 3.488176 4.666796 8 H 1.090918 2.136008 3.474523 3.963637 3.393797 9 H 2.130701 1.091108 2.189912 3.499156 3.921818 10 C 3.678636 2.443022 1.343568 2.487991 3.783713 11 C 4.216325 3.778812 2.485845 1.343278 2.442343 12 H 3.439616 3.921157 3.500801 2.189133 1.091123 13 H 2.184498 3.396422 3.968826 3.473947 2.135022 14 H 4.873547 4.660825 3.486193 2.136168 2.700304 15 H 4.918553 4.219747 2.771125 2.141262 3.453321 16 H 4.602892 3.452775 2.140043 2.772053 4.222429 17 O 3.268432 3.328951 4.061392 4.613465 4.472096 18 S 3.005170 2.850830 3.095801 3.442415 3.502007 19 O 3.371444 3.450322 3.307909 3.008814 2.852231 6 7 8 9 10 6 C 0.000000 7 H 4.884752 0.000000 8 H 2.185084 4.769634 0.000000 9 H 3.442967 2.443954 2.491185 0.000000 10 C 4.224669 1.079529 4.576403 2.641462 0.000000 11 C 3.676764 4.023238 5.304888 4.659403 2.943854 12 H 2.130852 5.615976 4.306981 5.012158 4.660925 13 H 1.088621 5.943555 2.461246 4.306914 5.311075 14 H 4.042828 5.103661 5.934571 5.613504 4.024257 15 H 4.603218 3.724556 6.003438 4.927215 2.702473 16 H 4.924361 1.799858 5.563100 3.721566 1.080175 17 O 3.900781 4.855004 3.346056 3.460440 4.751851 18 S 3.333880 4.156066 3.529528 3.291892 3.805197 19 O 3.063057 4.817030 4.074482 4.201988 4.171361 11 12 13 14 15 11 C 0.000000 12 H 2.638515 0.000000 13 H 4.574399 2.494342 0.000000 14 H 1.080552 2.435724 4.762846 0.000000 15 H 1.080167 3.718545 5.562551 1.801495 0.000000 16 H 2.701281 4.925805 6.007553 3.725040 2.083746 17 O 5.677879 5.241957 4.326374 6.330972 6.167251 18 S 4.372997 4.230335 3.981186 5.011807 4.847680 19 O 3.717769 3.273624 3.622375 4.098187 4.357037 16 17 18 19 16 H 0.000000 17 O 5.565754 0.000000 18 S 4.473839 1.412407 0.000000 19 O 4.617037 2.609714 1.412216 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4012217 0.8201612 0.7928518 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2882318578 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\E3x_IRC_vhp115.chk" B after Tr= 0.000354 -0.000104 0.000346 Rot= 1.000000 0.000064 -0.000028 -0.000047 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.973526323008E-02 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=8.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.59D-07 Max=1.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.76D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.39D-08 Max=4.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.22D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000412140 -0.000147856 0.000415536 2 6 0.000506783 -0.000132505 0.000570603 3 6 0.000425461 -0.000106983 0.000469647 4 6 0.000573773 -0.000108330 0.000556329 5 6 0.000982089 -0.000168096 0.001030876 6 6 0.000693292 -0.000139322 0.000690240 7 1 -0.000003582 -0.000009413 -0.000001859 8 1 0.000023906 -0.000013026 0.000018057 9 1 0.000041824 -0.000011538 0.000048858 10 6 0.000097355 -0.000093275 0.000129065 11 6 0.000143261 0.000008590 0.000073324 12 1 0.000115871 -0.000000474 0.000141168 13 1 0.000067397 -0.000012002 0.000067178 14 1 0.000018349 0.000003328 0.000006835 15 1 -0.000031739 -0.000005024 -0.000028645 16 1 -0.000004766 -0.000004917 -0.000001558 17 8 -0.000334001 0.000485047 0.000058849 18 16 -0.002033905 0.000076325 -0.002062823 19 8 -0.001693507 0.000379472 -0.002181682 ------------------------------------------------------------------- Cartesian Forces: Max 0.002181682 RMS 0.000616879 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.004971070 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 6.36699 # 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 -0.489739 -0.370136 1.807292 2 6 0 0.051943 0.804555 1.424870 3 6 0 1.198815 0.877957 0.501796 4 6 0 1.732680 -0.411178 -0.014793 5 6 0 1.050100 -1.645314 0.416840 6 6 0 0.016927 -1.631222 1.281933 7 1 0 1.340713 3.010747 0.536006 8 1 0 -1.324273 -0.417878 2.508198 9 1 0 -0.320923 1.753711 1.812842 10 6 0 1.716931 2.070309 0.162612 11 6 0 2.789893 -0.480550 -0.840591 12 1 0 1.422266 -2.578060 -0.009769 13 1 0 -0.478959 -2.545172 1.604353 14 1 0 3.179059 -1.411283 -1.227715 15 1 0 3.335755 0.383000 -1.191420 16 1 0 2.557751 2.189317 -0.504943 17 8 0 -2.771266 0.585107 -0.345290 18 16 0 -1.511677 0.361154 -0.942911 19 8 0 -0.871551 -0.741861 -1.548301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348913 0.000000 3 C 2.472503 1.474031 0.000000 4 C 2.874165 2.524978 1.487866 0.000000 5 C 2.435270 2.830955 2.529077 1.474895 0.000000 6 C 1.457069 2.440219 2.881224 2.472613 1.347602 7 H 4.049332 2.705234 2.137779 3.488064 4.666644 8 H 1.090870 2.135864 3.474308 3.963647 3.393822 9 H 2.130553 1.091077 2.189838 3.499183 3.921977 10 C 3.678333 2.442869 1.343575 2.487871 3.783537 11 C 4.216570 3.778912 2.485774 1.343300 2.442271 12 H 3.439826 3.921487 3.500812 2.189009 1.091108 13 H 2.184510 3.396284 3.968422 3.473746 2.134936 14 H 4.873944 4.661008 3.486143 2.136212 2.700333 15 H 4.918728 4.219728 2.771006 2.141266 3.453227 16 H 4.602654 3.452653 2.140069 2.771924 4.222214 17 O 3.278942 3.339480 4.069995 4.624645 4.489817 18 S 3.023699 2.871915 3.114648 3.461755 3.526689 19 O 3.397641 3.476203 3.333635 3.040233 2.893225 6 7 8 9 10 6 C 0.000000 7 H 4.884331 0.000000 8 H 2.185120 4.769399 0.000000 9 H 3.442932 2.443662 2.491191 0.000000 10 C 4.224242 1.079530 4.576218 2.641276 0.000000 11 C 3.676751 4.022971 5.305156 4.659378 2.943560 12 H 2.130722 5.615985 4.306974 5.012471 4.660888 13 H 1.088652 5.943131 2.461072 4.306836 5.310670 14 H 4.042992 5.103388 5.934973 5.613559 4.023967 15 H 4.603171 3.724143 6.003703 4.927041 2.702037 16 H 4.923944 1.799861 5.562967 3.721376 1.080172 17 O 3.915863 4.854769 3.352933 3.468047 4.754755 18 S 3.355014 4.164573 3.542904 3.309273 3.816713 19 O 3.096866 4.829132 4.094522 4.222364 4.187572 11 12 13 14 15 11 C 0.000000 12 H 2.638223 0.000000 13 H 4.574474 2.494219 0.000000 14 H 1.080546 2.435382 4.763131 0.000000 15 H 1.080169 3.718281 5.562606 1.801477 0.000000 16 H 2.700877 4.925689 6.007173 3.724613 2.083104 17 O 5.683963 5.263450 4.342168 6.338029 6.168670 18 S 4.384340 4.256495 4.000223 5.022514 4.853847 19 O 3.738357 3.316671 3.653120 4.118051 4.369680 16 17 18 19 16 H 0.000000 17 O 5.567531 0.000000 18 S 4.482660 1.412045 0.000000 19 O 4.630390 2.610938 1.411701 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3945377 0.8138843 0.7884085 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8186331440 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\E3x_IRC_vhp115.chk" B after Tr= 0.000377 -0.000106 0.000370 Rot= 1.000000 0.000061 -0.000024 -0.000046 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100592067377E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.99D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.32D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.41D-07 Max=1.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.27D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.19D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.13D-09 Max=2.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000406638 -0.000141091 0.000406075 2 6 0.000439668 -0.000119016 0.000484944 3 6 0.000379503 -0.000095670 0.000412398 4 6 0.000512377 -0.000094419 0.000491147 5 6 0.000876773 -0.000143828 0.000905298 6 6 0.000664142 -0.000130116 0.000662626 7 1 0.000000032 -0.000008472 0.000002365 8 1 0.000025744 -0.000012641 0.000020954 9 1 0.000033168 -0.000010222 0.000038352 10 6 0.000119921 -0.000082695 0.000151511 11 6 0.000157695 0.000001472 0.000096870 12 1 0.000101456 -0.000000135 0.000121145 13 1 0.000066511 -0.000011021 0.000066263 14 1 0.000019589 0.000002340 0.000009917 15 1 -0.000024168 -0.000005222 -0.000021127 16 1 0.000000847 -0.000004276 0.000003784 17 8 -0.000298563 0.000428664 0.000056136 18 16 -0.001897778 0.000090948 -0.001933555 19 8 -0.001583552 0.000335399 -0.001975105 ------------------------------------------------------------------- Cartesian Forces: Max 0.001975105 RMS 0.000568136 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.004772967 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 6.67019 # 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 -0.484235 -0.371762 1.812762 2 6 0 0.057559 0.802897 1.431075 3 6 0 1.203625 0.876601 0.507131 4 6 0 1.739056 -0.412297 -0.008307 5 6 0 1.061340 -1.647119 0.428569 6 6 0 0.025826 -1.632983 1.290682 7 1 0 1.340948 3.009736 0.536706 8 1 0 -1.320117 -0.419820 2.511966 9 1 0 -0.316156 1.752010 1.818247 10 6 0 1.718743 2.069350 0.164774 11 6 0 2.792295 -0.480645 -0.839282 12 1 0 1.438474 -2.580404 0.007580 13 1 0 -0.468285 -2.547250 1.615014 14 1 0 3.182340 -1.411176 -1.225989 15 1 0 3.333676 0.383650 -1.195187 16 1 0 2.558448 2.188802 -0.504097 17 8 0 -2.774547 0.589346 -0.344533 18 16 0 -1.520986 0.361714 -0.952551 19 8 0 -0.887057 -0.738878 -1.567696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348721 0.000000 3 C 2.472237 1.473965 0.000000 4 C 2.874189 2.525064 1.487825 0.000000 5 C 2.435432 2.831108 2.528949 1.474769 0.000000 6 C 1.457192 2.440129 2.880829 2.472368 1.347489 7 H 4.048968 2.705018 2.137755 3.487957 4.666495 8 H 1.090823 2.135733 3.474096 3.963631 3.393839 9 H 2.130420 1.091046 2.189772 3.499204 3.922089 10 C 3.678044 2.442735 1.343579 2.487759 3.783373 11 C 4.216734 3.778992 2.485723 1.343318 2.442195 12 H 3.439999 3.921733 3.500799 2.188901 1.091093 13 H 2.184516 3.396150 3.968054 3.473550 2.134863 14 H 4.874235 4.661155 3.486107 2.136253 2.700347 15 H 4.918826 4.219711 2.770921 2.141268 3.453131 16 H 4.602417 3.452545 2.140093 2.771810 4.222024 17 O 3.289860 3.349509 4.078443 4.635617 4.507049 18 S 3.042991 2.892770 3.133574 3.481173 3.551241 19 O 3.424111 3.501713 3.359409 3.071615 2.933637 6 7 8 9 10 6 C 0.000000 7 H 4.883940 0.000000 8 H 2.185146 4.769148 0.000000 9 H 3.442885 2.443402 2.491191 0.000000 10 C 4.223850 1.079532 4.576019 2.641116 0.000000 11 C 3.676681 4.022750 5.305327 4.659365 2.943318 12 H 2.130618 5.615974 4.306959 5.012690 4.660845 13 H 1.088679 5.942741 2.460914 4.306749 5.310300 14 H 4.043070 5.103165 5.935252 5.613608 4.023730 15 H 4.603066 3.723808 6.003860 4.926912 2.701682 16 H 4.923560 1.799865 5.562806 3.721212 1.080168 17 O 3.931254 4.855118 3.360561 3.474636 4.758094 18 S 3.376913 4.173796 3.557250 3.325938 3.828874 19 O 3.130991 4.841965 4.114970 4.242059 4.204496 11 12 13 14 15 11 C 0.000000 12 H 2.637991 0.000000 13 H 4.574474 2.494128 0.000000 14 H 1.080539 2.435130 4.763300 0.000000 15 H 1.080170 3.718072 5.562582 1.801458 0.000000 16 H 2.700552 4.925595 6.006824 3.724273 2.082584 17 O 5.690289 5.284018 4.358544 6.345357 6.170600 18 S 4.396225 4.282093 4.020279 5.033804 4.860771 19 O 3.759642 3.358692 3.684457 4.138689 4.383311 16 17 18 19 16 H 0.000000 17 O 5.569969 0.000000 18 S 4.492343 1.411707 0.000000 19 O 4.644788 2.612072 1.411231 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3880118 0.8076309 0.7838211 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3508852727 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\E3x_IRC_vhp115.chk" B after Tr= 0.000399 -0.000107 0.000392 Rot= 1.000000 0.000058 -0.000020 -0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.103557948277E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.84D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.24D-07 Max=9.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=5.22D-08 Max=4.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.17D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=2.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000397176 -0.000132820 0.000394000 2 6 0.000385042 -0.000107174 0.000416730 3 6 0.000340238 -0.000085415 0.000364330 4 6 0.000457944 -0.000082129 0.000434167 5 6 0.000781771 -0.000122953 0.000794108 6 6 0.000629907 -0.000120294 0.000629088 7 1 0.000003002 -0.000007551 0.000005685 8 1 0.000026858 -0.000012099 0.000023033 9 1 0.000026624 -0.000009292 0.000030302 10 6 0.000136597 -0.000073027 0.000166920 11 6 0.000167241 -0.000002775 0.000113086 12 1 0.000088792 -0.000000029 0.000103652 13 1 0.000064568 -0.000009859 0.000064078 14 1 0.000020250 0.000001711 0.000011967 15 1 -0.000017794 -0.000005070 -0.000015016 16 1 0.000005033 -0.000003704 0.000007714 17 8 -0.000265034 0.000377906 0.000052437 18 16 -0.001773897 0.000102068 -0.001815678 19 8 -0.001474317 0.000292504 -0.001780603 ------------------------------------------------------------------- Cartesian Forces: Max 0.001815678 RMS 0.000523351 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 68 Maximum DWI gradient std dev = 0.004629977 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 6.97340 # 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 -0.478388 -0.373432 1.818540 2 6 0 0.062962 0.801264 1.436941 3 6 0 1.208360 0.875304 0.512294 4 6 0 1.745312 -0.413353 -0.002056 5 6 0 1.072263 -1.648814 0.439812 6 6 0 0.035020 -1.634750 1.299693 7 1 0 1.341677 3.008718 0.537986 8 1 0 -1.315375 -0.421827 2.516325 9 1 0 -0.311936 1.750349 1.822955 10 6 0 1.720915 2.068409 0.167325 11 6 0 2.794988 -0.480780 -0.837629 12 1 0 1.453887 -2.582517 0.023868 13 1 0 -0.457081 -2.549360 1.626191 14 1 0 3.185979 -1.411127 -1.223803 15 1 0 3.332205 0.384184 -1.198190 16 1 0 2.559762 2.188288 -0.502538 17 8 0 -2.777793 0.593443 -0.343735 18 16 0 -1.530472 0.362371 -0.962459 19 8 0 -0.902785 -0.736082 -1.586767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348551 0.000000 3 C 2.471991 1.473903 0.000000 4 C 2.874197 2.525135 1.487787 0.000000 5 C 2.435571 2.831226 2.528823 1.474655 0.000000 6 C 1.457297 2.440038 2.880468 2.472137 1.347392 7 H 4.048629 2.704826 2.137730 3.487855 4.666350 8 H 1.090776 2.135611 3.473892 3.963599 3.393850 9 H 2.130299 1.091016 2.189711 3.499220 3.922168 10 C 3.677775 2.442618 1.343583 2.487655 3.783218 11 C 4.216841 3.779056 2.485687 1.343334 2.442118 12 H 3.440144 3.921916 3.500767 2.188807 1.091076 13 H 2.184517 3.396019 3.967718 3.473363 2.134800 14 H 4.874448 4.661273 3.486083 2.136291 2.700353 15 H 4.918868 4.219695 2.770862 2.141269 3.453038 16 H 4.602192 3.452451 2.140116 2.771705 4.221851 17 O 3.301143 3.359150 4.086766 4.646382 4.523781 18 S 3.063044 2.913551 3.152650 3.500698 3.575676 19 O 3.450760 3.526885 3.385197 3.102883 2.973368 6 7 8 9 10 6 C 0.000000 7 H 4.883579 0.000000 8 H 2.185164 4.768898 0.000000 9 H 3.442830 2.443169 2.491184 0.000000 10 C 4.223492 1.079533 4.575820 2.640976 0.000000 11 C 3.676576 4.022564 5.305427 4.659358 2.943115 12 H 2.130534 5.615943 4.306940 5.012841 4.660793 13 H 1.088704 5.942386 2.460773 4.306655 5.309966 14 H 4.043090 5.102978 5.935441 5.613651 4.023533 15 H 4.602928 3.723532 6.003938 4.926814 2.701389 16 H 4.923208 1.799868 5.562636 3.721069 1.080163 17 O 3.946849 4.856030 3.368884 3.480435 4.761836 18 S 3.399498 4.183746 3.572557 3.342132 3.841679 19 O 3.165238 4.855483 4.135741 4.261179 4.222062 11 12 13 14 15 11 C 0.000000 12 H 2.637808 0.000000 13 H 4.574427 2.494060 0.000000 14 H 1.080533 2.434950 4.763394 0.000000 15 H 1.080171 3.717906 5.562508 1.801438 0.000000 16 H 2.700285 4.925510 6.006508 3.723998 2.082161 17 O 5.696821 5.303675 4.375332 6.352905 6.173003 18 S 4.408638 4.307157 4.041219 5.045643 4.868437 19 O 3.781522 3.399613 3.716144 4.159978 4.397855 16 17 18 19 16 H 0.000000 17 O 5.572992 0.000000 18 S 4.502834 1.411390 0.000000 19 O 4.660121 2.613125 1.410799 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3816433 0.8014102 0.7790949 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.8854335878 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\E3x_IRC_vhp115.chk" B after Tr= 0.000419 -0.000106 0.000411 Rot= 1.000000 0.000054 -0.000017 -0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106273789175E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.83D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=8.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.09D-07 Max=9.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.68D-07 Max=2.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=5.18D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.15D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.07D-09 Max=2.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000384631 -0.000123453 0.000379838 2 6 0.000341564 -0.000096695 0.000363796 3 6 0.000307140 -0.000076004 0.000324565 4 6 0.000410097 -0.000071224 0.000384735 5 6 0.000696310 -0.000104979 0.000696189 6 6 0.000592015 -0.000110066 0.000590973 7 1 0.000005348 -0.000006672 0.000008221 8 1 0.000027372 -0.000011427 0.000024392 9 1 0.000021903 -0.000008624 0.000024429 10 6 0.000147794 -0.000064231 0.000176333 11 6 0.000172182 -0.000004865 0.000123113 12 1 0.000077693 -0.000000061 0.000088495 13 1 0.000061758 -0.000008623 0.000060879 14 1 0.000020366 0.000001341 0.000013140 15 1 -0.000012546 -0.000004688 -0.000010135 16 1 0.000007947 -0.000003191 0.000010409 17 8 -0.000233275 0.000332295 0.000047748 18 16 -0.001661055 0.000110219 -0.001707739 19 8 -0.001367247 0.000250948 -0.001599382 ------------------------------------------------------------------- Cartesian Forces: Max 0.001707739 RMS 0.000482268 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 68 Maximum DWI gradient std dev = 0.004563723 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 = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 7.27661 # 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 -0.472228 -0.375131 1.824607 2 6 0 0.068238 0.799660 1.442583 3 6 0 1.213056 0.874064 0.517337 4 6 0 1.751462 -0.414344 0.003985 5 6 0 1.082870 -1.650402 0.450577 6 6 0 0.044428 -1.636506 1.308881 7 1 0 1.342876 3.007703 0.539805 8 1 0 -1.310097 -0.423881 2.521235 9 1 0 -0.308087 1.748721 1.827180 10 6 0 1.723417 2.067491 0.170230 11 6 0 2.797940 -0.480933 -0.835678 12 1 0 1.468532 -2.584418 0.039128 13 1 0 -0.445497 -2.551472 1.637718 14 1 0 3.189918 -1.411107 -1.221248 15 1 0 3.331301 0.384633 -1.200494 16 1 0 2.561599 2.187787 -0.500382 17 8 0 -2.780994 0.597397 -0.342903 18 16 0 -1.540147 0.363114 -0.972660 19 8 0 -0.918679 -0.733508 -1.605451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348399 0.000000 3 C 2.471765 1.473846 0.000000 4 C 2.874195 2.525195 1.487752 0.000000 5 C 2.435694 2.831317 2.528702 1.474551 0.000000 6 C 1.457386 2.439948 2.880138 2.471922 1.347309 7 H 4.048318 2.704656 2.137703 3.487757 4.666209 8 H 1.090730 2.135498 3.473697 3.963556 3.393857 9 H 2.130186 1.090987 2.189655 3.499233 3.922223 10 C 3.677529 2.442518 1.343585 2.487555 3.783071 11 C 4.216907 3.779108 2.485664 1.343349 2.442044 12 H 3.440266 3.922052 3.500721 2.188723 1.091060 13 H 2.184515 3.395893 3.967410 3.473186 2.134744 14 H 4.874607 4.661370 3.486068 2.136326 2.700355 15 H 4.918873 4.219678 2.770822 2.141268 3.452948 16 H 4.601981 3.452370 2.140138 2.771605 4.221689 17 O 3.312750 3.368530 4.094996 4.656942 4.540006 18 S 3.083854 2.934429 3.171953 3.520365 3.600010 19 O 3.477506 3.551777 3.410984 3.133976 3.012332 6 7 8 9 10 6 C 0.000000 7 H 4.883249 0.000000 8 H 2.185177 4.768659 0.000000 9 H 3.442769 2.442959 2.491172 0.000000 10 C 4.223165 1.079534 4.575628 2.640853 0.000000 11 C 3.676454 4.022405 5.305477 4.659353 2.942943 12 H 2.130465 5.615896 4.306919 5.012943 4.660731 13 H 1.088725 5.942063 2.460646 4.306558 5.309664 14 H 4.043077 5.102818 5.935565 5.613686 4.023367 15 H 4.602772 3.723301 6.003961 4.926733 2.701146 16 H 4.922885 1.799871 5.562465 3.720944 1.080158 17 O 3.962540 4.857474 3.377845 3.485696 4.765942 18 S 3.422687 4.194427 3.588814 3.358121 3.855119 19 O 3.199424 4.869642 4.156755 4.279864 4.240201 11 12 13 14 15 11 C 0.000000 12 H 2.637663 0.000000 13 H 4.574353 2.494008 0.000000 14 H 1.080526 2.434827 4.763440 0.000000 15 H 1.080171 3.717774 5.562407 1.801417 0.000000 16 H 2.700063 4.925425 6.006219 3.723771 2.081817 17 O 5.703519 5.322440 4.392355 6.360611 6.175831 18 S 4.421559 4.331722 4.062898 5.057981 4.876821 19 O 3.803894 3.439373 3.747938 4.181785 4.413226 16 17 18 19 16 H 0.000000 17 O 5.576508 0.000000 18 S 4.514067 1.411093 0.000000 19 O 4.676268 2.614106 1.410400 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3754275 0.7952298 0.7742364 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4225991260 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\E3x_IRC_vhp115.chk" B after Tr= 0.000437 -0.000105 0.000427 Rot= 1.000000 0.000050 -0.000014 -0.000041 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108761264391E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.81D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.26D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.95D-07 Max=9.65D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.15D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.12D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000369908 -0.000113411 0.000364318 2 6 0.000307748 -0.000087281 0.000323849 3 6 0.000279525 -0.000067298 0.000292096 4 6 0.000368246 -0.000061485 0.000342094 5 6 0.000619610 -0.000089461 0.000610233 6 6 0.000551824 -0.000099690 0.000549790 7 1 0.000007124 -0.000005849 0.000010091 8 1 0.000027418 -0.000010653 0.000025170 9 1 0.000018704 -0.000008084 0.000020440 10 6 0.000154189 -0.000056222 0.000180829 11 6 0.000173055 -0.000005380 0.000128133 12 1 0.000067937 -0.000000154 0.000075435 13 1 0.000058274 -0.000007412 0.000056944 14 1 0.000019998 0.000001146 0.000013590 15 1 -0.000008302 -0.000004171 -0.000006284 16 1 0.000009788 -0.000002726 0.000012065 17 8 -0.000203208 0.000291400 0.000042169 18 16 -0.001558105 0.000115746 -0.001608522 19 8 -0.001263733 0.000210985 -0.001432438 ------------------------------------------------------------------- Cartesian Forces: Max 0.001608522 RMS 0.000444684 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 35 Maximum DWI gradient std dev = 0.004595748 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 7.57982 # 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 -0.465782 -0.376838 1.830948 2 6 0 0.073475 0.798087 1.448118 3 6 0 1.217747 0.872882 0.522315 4 6 0 1.757518 -0.415270 0.009845 5 6 0 1.093159 -1.651885 0.460876 6 6 0 0.053969 -1.638231 1.318164 7 1 0 1.344512 3.006702 0.542120 8 1 0 -1.304328 -0.425964 2.526662 9 1 0 -0.304427 1.747123 1.831146 10 6 0 1.726214 2.066606 0.173448 11 6 0 2.801119 -0.481085 -0.833473 12 1 0 1.482433 -2.586124 0.053399 13 1 0 -0.433682 -2.553557 1.649431 14 1 0 3.194092 -1.411090 -1.218417 15 1 0 3.330917 0.385028 -1.202163 16 1 0 2.563862 2.187309 -0.497749 17 8 0 -2.784136 0.601205 -0.342049 18 16 0 -1.550019 0.363934 -0.983178 19 8 0 -0.934692 -0.731189 -1.623697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348261 0.000000 3 C 2.471556 1.473792 0.000000 4 C 2.874187 2.525246 1.487720 0.000000 5 C 2.435803 2.831390 2.528585 1.474456 0.000000 6 C 1.457463 2.439860 2.879834 2.471723 1.347236 7 H 4.048035 2.704505 2.137675 3.487661 4.666071 8 H 1.090684 2.135392 3.473510 3.963507 3.393862 9 H 2.130082 1.090957 2.189600 3.499242 3.922262 10 C 3.677305 2.442432 1.343587 2.487459 3.782929 11 C 4.216948 3.779151 2.485650 1.343362 2.441975 12 H 3.440373 3.922154 3.500665 2.188647 1.091043 13 H 2.184510 3.395771 3.967127 3.473021 2.134694 14 H 4.874728 4.661451 3.486060 2.136359 2.700357 15 H 4.918854 4.219661 2.770797 2.141267 3.452865 16 H 4.601785 3.452299 2.140158 2.771509 4.221533 17 O 3.324642 3.377780 4.103170 4.667298 4.555713 18 S 3.105417 2.955575 3.191562 3.540205 3.624253 19 O 3.504284 3.576469 3.436772 3.164847 3.050459 6 7 8 9 10 6 C 0.000000 7 H 4.882945 0.000000 8 H 2.185185 4.768434 0.000000 9 H 3.442705 2.442771 2.491155 0.000000 10 C 4.222866 1.079535 4.575447 2.640746 0.000000 11 C 3.676325 4.022265 5.305492 4.659347 2.942794 12 H 2.130409 5.615832 4.306897 5.013011 4.660658 13 H 1.088744 5.941768 2.460531 4.306458 5.309387 14 H 4.043045 5.102678 5.935644 5.613713 4.023222 15 H 4.602610 3.723104 6.003944 4.926662 2.700941 16 H 4.922587 1.799874 5.562298 3.720833 1.080152 17 O 3.978218 4.859414 3.387390 3.490682 4.770367 18 S 3.446392 4.205838 3.606006 3.374186 3.869184 19 O 3.233376 4.884400 4.177951 4.298279 4.258850 11 12 13 14 15 11 C 0.000000 12 H 2.637548 0.000000 13 H 4.574264 2.493968 0.000000 14 H 1.080518 2.434747 4.763458 0.000000 15 H 1.080171 3.717670 5.562291 1.801394 0.000000 16 H 2.699875 4.925334 6.005953 3.723577 2.081536 17 O 5.710335 5.340323 4.409438 6.368403 6.179029 18 S 4.434960 4.355812 4.085167 5.070763 4.885892 19 O 3.826655 3.477920 3.779603 4.203971 4.429339 16 17 18 19 16 H 0.000000 17 O 5.580417 0.000000 18 S 4.525965 1.410811 0.000000 19 O 4.693109 2.615022 1.410030 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3693560 0.7890954 0.7692546 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.9625970299 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\E3x_IRC_vhp115.chk" B after Tr= 0.000452 -0.000102 0.000441 Rot= 1.000000 0.000045 -0.000012 -0.000039 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111040623756E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.79D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=7.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.82D-07 Max=9.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.11D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=9.95D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000353870 -0.000103102 0.000348251 2 6 0.000282096 -0.000078637 0.000294651 3 6 0.000256611 -0.000059192 0.000265865 4 6 0.000331665 -0.000052722 0.000305398 5 6 0.000550775 -0.000075989 0.000534842 6 6 0.000510580 -0.000089400 0.000507052 7 1 0.000008416 -0.000005084 0.000011420 8 1 0.000027120 -0.000009814 0.000025513 9 1 0.000016722 -0.000007561 0.000018012 10 6 0.000156612 -0.000048906 0.000181462 11 6 0.000170576 -0.000004791 0.000129317 12 1 0.000059349 -0.000000279 0.000064194 13 1 0.000054306 -0.000006303 0.000052535 14 1 0.000019235 0.000001063 0.000013479 15 1 -0.000004921 -0.000003574 -0.000003282 16 1 0.000010758 -0.000002299 0.000012871 17 8 -0.000174698 0.000254815 0.000035825 18 16 -0.001464047 0.000118811 -0.001517025 19 8 -0.001165026 0.000172963 -0.001280380 ------------------------------------------------------------------- Cartesian Forces: Max 0.001517025 RMS 0.000410420 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 35 Maximum DWI gradient std dev = 0.004745780 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 7.88304 # 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 -0.459071 -0.378537 1.837553 2 6 0 0.078760 0.796553 1.453668 3 6 0 1.222470 0.871760 0.527283 4 6 0 1.763491 -0.416127 0.015549 5 6 0 1.103123 -1.653261 0.470716 6 6 0 0.063566 -1.639908 1.327464 7 1 0 1.346553 3.005728 0.544893 8 1 0 -1.298104 -0.428053 2.532583 9 1 0 -0.300774 1.745553 1.835079 10 6 0 1.729273 2.065762 0.176943 11 6 0 2.804488 -0.481219 -0.831056 12 1 0 1.495602 -2.587645 0.066706 13 1 0 -0.421784 -2.555590 1.661173 14 1 0 3.198429 -1.411054 -1.215397 15 1 0 3.331006 0.385391 -1.203254 16 1 0 2.566450 2.186868 -0.494759 17 8 0 -2.787203 0.604866 -0.341181 18 16 0 -1.560094 0.364816 -0.994034 19 8 0 -0.950780 -0.729158 -1.641468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348135 0.000000 3 C 2.471363 1.473742 0.000000 4 C 2.874177 2.525291 1.487692 0.000000 5 C 2.435902 2.831449 2.528473 1.474369 0.000000 6 C 1.457531 2.439774 2.879552 2.471538 1.347173 7 H 4.047778 2.704372 2.137645 3.487569 4.665934 8 H 1.090639 2.135292 3.473332 3.963453 3.393865 9 H 2.129983 1.090927 2.189547 3.499248 3.922289 10 C 3.677102 2.442358 1.343588 2.487367 3.782790 11 C 4.216970 3.779187 2.485642 1.343374 2.441912 12 H 3.440466 3.922232 3.500602 2.188578 1.091026 13 H 2.184504 3.395653 3.966863 3.472866 2.134649 14 H 4.874824 4.661520 3.486056 2.136389 2.700361 15 H 4.918820 4.219644 2.770783 2.141266 3.452788 16 H 4.601604 3.452237 2.140178 2.771415 4.221381 17 O 3.336789 3.387030 4.111318 4.677446 4.570881 18 S 3.127733 2.977160 3.211551 3.560245 3.648404 19 O 3.531048 3.601057 3.462576 3.195459 3.087685 6 7 8 9 10 6 C 0.000000 7 H 4.882664 0.000000 8 H 2.185189 4.768225 0.000000 9 H 3.442639 2.442602 2.491133 0.000000 10 C 4.222590 1.079536 4.575278 2.640651 0.000000 11 C 3.676196 4.022141 5.305483 4.659339 2.942663 12 H 2.130362 5.615755 4.306876 5.013055 4.660575 13 H 1.088761 5.941494 2.460428 4.306358 5.309132 14 H 4.043004 5.102552 5.935693 5.613732 4.023094 15 H 4.602449 3.722935 6.003901 4.926595 2.700767 16 H 4.922310 1.799877 5.562139 3.720735 1.080146 17 O 3.993779 4.861811 3.397478 3.495655 4.775063 18 S 3.470525 4.217975 3.624128 3.390605 3.883857 19 O 3.266943 4.899723 4.199285 4.316605 4.277953 11 12 13 14 15 11 C 0.000000 12 H 2.637459 0.000000 13 H 4.574171 2.493936 0.000000 14 H 1.080509 2.434702 4.763460 0.000000 15 H 1.080170 3.717587 5.562171 1.801371 0.000000 16 H 2.699713 4.925235 6.005704 3.723407 2.081306 17 O 5.717217 5.357324 4.426410 6.376204 6.182542 18 S 4.448811 4.379438 4.107876 5.083922 4.895617 19 O 3.849711 3.515198 3.810922 4.226399 4.446115 16 17 18 19 16 H 0.000000 17 O 5.584615 0.000000 18 S 4.538449 1.410545 0.000000 19 O 4.710526 2.615878 1.409686 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3634174 0.7830112 0.7641607 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5055784394 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\E3x_IRC_vhp115.chk" B after Tr= 0.000464 -0.000098 0.000452 Rot= 1.000000 0.000040 -0.000011 -0.000037 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113130984410E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.70D-07 Max=9.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.08D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=9.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000337303 -0.000092849 0.000332407 2 6 0.000263137 -0.000070537 0.000274094 3 6 0.000237598 -0.000051615 0.000244811 4 6 0.000299610 -0.000044766 0.000273821 5 6 0.000488902 -0.000064229 0.000468623 6 6 0.000469366 -0.000079397 0.000464129 7 1 0.000009317 -0.000004378 0.000012325 8 1 0.000026598 -0.000008940 0.000025570 9 1 0.000015680 -0.000006977 0.000016834 10 6 0.000155935 -0.000042185 0.000179221 11 6 0.000165507 -0.000003457 0.000127715 12 1 0.000051754 -0.000000421 0.000054502 13 1 0.000050038 -0.000005344 0.000047892 14 1 0.000018178 0.000001043 0.000012960 15 1 -0.000002248 -0.000002938 -0.000000952 16 1 0.000011055 -0.000001902 0.000013018 17 8 -0.000147614 0.000222170 0.000028871 18 16 -0.001377986 0.000119491 -0.001432438 19 8 -0.001072130 0.000137233 -0.001143403 ------------------------------------------------------------------- Cartesian Forces: Max 0.001432438 RMS 0.000379310 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 37 Maximum DWI gradient std dev = 0.005033437 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 8.18626 # 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 -0.452113 -0.380209 1.844421 2 6 0 0.084178 0.795063 1.459346 3 6 0 1.227255 0.870703 0.532291 4 6 0 1.769387 -0.416911 0.021121 5 6 0 1.112747 -1.654528 0.480096 6 6 0 0.073145 -1.641518 1.336707 7 1 0 1.348968 3.004793 0.548092 8 1 0 -1.291450 -0.430129 2.538983 9 1 0 -0.296953 1.744014 1.839195 10 6 0 1.732559 2.064970 0.180682 11 6 0 2.808010 -0.481322 -0.828465 12 1 0 1.508033 -2.588992 0.079064 13 1 0 -0.409938 -2.557545 1.672797 14 1 0 3.202860 -1.410982 -1.212268 15 1 0 3.331529 0.385744 -1.203814 16 1 0 2.569264 2.186476 -0.491523 17 8 0 -2.790177 0.608376 -0.340312 18 16 0 -1.570374 0.365743 -1.005242 19 8 0 -0.966904 -0.727448 -1.658744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348019 0.000000 3 C 2.471183 1.473695 0.000000 4 C 2.874166 2.525332 1.487666 0.000000 5 C 2.435993 2.831499 2.528365 1.474290 0.000000 6 C 1.457591 2.439691 2.879290 2.471368 1.347117 7 H 4.047542 2.704252 2.137616 3.487478 4.665800 8 H 1.090594 2.135197 3.473162 3.963398 3.393868 9 H 2.129889 1.090896 2.189494 3.499250 3.922308 10 C 3.676917 2.442295 1.343590 2.487277 3.782655 11 C 4.216983 3.779219 2.485641 1.343385 2.441856 12 H 3.440550 3.922292 3.500535 2.188515 1.091009 13 H 2.184497 3.395541 3.966616 3.472722 2.134606 14 H 4.874902 4.661581 3.486056 2.136416 2.700367 15 H 4.918777 4.219627 2.770778 2.141263 3.452717 16 H 4.601437 3.452184 2.140196 2.771323 4.221231 17 O 3.349165 3.396400 4.119467 4.687373 4.585480 18 S 3.150799 2.999341 3.231984 3.580498 3.672447 19 O 3.557774 3.625644 3.488417 3.225781 3.123950 6 7 8 9 10 6 C 0.000000 7 H 4.882400 0.000000 8 H 2.185189 4.768033 0.000000 9 H 3.442571 2.442450 2.491109 0.000000 10 C 4.222333 1.079537 4.575121 2.640568 0.000000 11 C 3.676072 4.022028 5.305459 4.659327 2.942545 12 H 2.130323 5.615667 4.306855 5.013081 4.660483 13 H 1.088775 5.941238 2.460334 4.306259 5.308893 14 H 4.042961 5.102436 5.935721 5.613744 4.022976 15 H 4.602293 3.722787 6.003842 4.926529 2.700617 16 H 4.922049 1.799880 5.561987 3.720648 1.080139 17 O 4.009118 4.864626 3.408081 3.500870 4.779983 18 S 3.494993 4.230837 3.643178 3.407647 3.899122 19 O 3.299992 4.915589 4.220740 4.335036 4.297463 11 12 13 14 15 11 C 0.000000 12 H 2.637389 0.000000 13 H 4.574079 2.493910 0.000000 14 H 1.080500 2.434684 4.763456 0.000000 15 H 1.080168 3.717522 5.562051 1.801347 0.000000 16 H 2.699569 4.925126 6.005469 3.723254 2.081115 17 O 5.724109 5.373421 4.443108 6.383934 6.186314 18 S 4.463072 4.402587 4.130874 5.097389 4.905964 19 O 3.872972 3.551145 3.841696 4.248940 4.463483 16 17 18 19 16 H 0.000000 17 O 5.588995 0.000000 18 S 4.551437 1.410291 0.000000 19 O 4.728408 2.616680 1.409365 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3575980 0.7769809 0.7589682 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0516737065 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\E3x_IRC_vhp115.chk" B after Tr= 0.000474 -0.000093 0.000462 Rot= 1.000000 0.000035 -0.000011 -0.000034 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115050489812E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.57D-07 Max=9.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.04D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=9.75D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=1.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000320881 -0.000082893 0.000317421 2 6 0.000249504 -0.000062827 0.000260268 3 6 0.000221727 -0.000044517 0.000227952 4 6 0.000271339 -0.000037477 0.000246560 5 6 0.000433129 -0.000053898 0.000410272 6 6 0.000429079 -0.000069833 0.000422184 7 1 0.000009922 -0.000003728 0.000012916 8 1 0.000025957 -0.000008060 0.000025463 9 1 0.000015331 -0.000006302 0.000016611 10 6 0.000152985 -0.000035986 0.000174978 11 6 0.000158610 -0.000001655 0.000124260 12 1 0.000044994 -0.000000572 0.000046101 13 1 0.000045632 -0.000004555 0.000043218 14 1 0.000016923 0.000001054 0.000012167 15 1 -0.000000135 -0.000002282 0.000000858 16 1 0.000010849 -0.000001531 0.000012678 17 8 -0.000121817 0.000193118 0.000021472 18 16 -0.001299143 0.000117847 -0.001354097 19 8 -0.000985769 0.000104097 -0.001021281 ------------------------------------------------------------------- Cartesian Forces: Max 0.001354097 RMS 0.000351186 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 41 Maximum DWI gradient std dev = 0.005474654 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 8.48948 # 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 -0.444917 -0.381834 1.851556 2 6 0 0.089804 0.793630 1.465259 3 6 0 1.232130 0.869719 0.537385 4 6 0 1.775205 -0.417615 0.026578 5 6 0 1.122008 -1.655681 0.489009 6 6 0 0.082636 -1.643044 1.345827 7 1 0 1.351731 3.003907 0.551691 8 1 0 -1.284379 -0.432169 2.545867 9 1 0 -0.292806 1.742512 1.843698 10 6 0 1.736039 2.064239 0.184633 11 6 0 2.811650 -0.481378 -0.825729 12 1 0 1.519704 -2.590168 0.090468 13 1 0 -0.398272 -2.559402 1.684171 14 1 0 3.207316 -1.410858 -1.209102 15 1 0 3.332450 0.386106 -1.203877 16 1 0 2.572214 2.186144 -0.488147 17 8 0 -2.793034 0.611735 -0.339453 18 16 0 -1.580853 0.366696 -1.016811 19 8 0 -0.983030 -0.726089 -1.675517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347912 0.000000 3 C 2.471016 1.473651 0.000000 4 C 2.874156 2.525370 1.487644 0.000000 5 C 2.436078 2.831543 2.528263 1.474217 0.000000 6 C 1.457644 2.439610 2.879044 2.471211 1.347068 7 H 4.047325 2.704144 2.137585 3.487390 4.665669 8 H 1.090549 2.135106 3.473001 3.963343 3.393869 9 H 2.129800 1.090864 2.189441 3.499249 3.922321 10 C 3.676748 2.442240 1.343591 2.487191 3.782524 11 C 4.216989 3.779248 2.485644 1.343395 2.441806 12 H 3.440626 3.922340 3.500464 2.188458 1.090991 13 H 2.184490 3.395433 3.966384 3.472588 2.134567 14 H 4.874970 4.661636 3.486059 2.136440 2.700375 15 H 4.918730 4.219611 2.770780 2.141261 3.452653 16 H 4.601283 3.452137 2.140214 2.771232 4.221084 17 O 3.361748 3.405999 4.127632 4.697057 4.599465 18 S 3.174615 3.022258 3.252911 3.600962 3.696344 19 O 3.584455 3.650341 3.514324 3.255786 3.159193 6 7 8 9 10 6 C 0.000000 7 H 4.882153 0.000000 8 H 2.185188 4.767855 0.000000 9 H 3.442503 2.442315 2.491084 0.000000 10 C 4.222092 1.079537 4.574976 2.640495 0.000000 11 C 3.675955 4.021923 5.305425 4.659311 2.942438 12 H 2.130289 5.615569 4.306835 5.013095 4.660383 13 H 1.088788 5.940996 2.460249 4.306163 5.308668 14 H 4.042920 5.102327 5.935735 5.613750 4.022867 15 H 4.602144 3.722654 6.003771 4.926462 2.700485 16 H 4.921803 1.799883 5.561845 3.720571 1.080131 17 O 4.024136 4.867823 3.419188 3.506557 4.785074 18 S 3.519703 4.244424 3.663162 3.425558 3.914958 19 O 3.332411 4.931981 4.242320 4.353765 4.317340 11 12 13 14 15 11 C 0.000000 12 H 2.637335 0.000000 13 H 4.573990 2.493886 0.000000 14 H 1.080490 2.434685 4.763449 0.000000 15 H 1.080165 3.717470 5.561935 1.801323 0.000000 16 H 2.699438 4.925010 6.005244 3.723111 2.080953 17 O 5.730955 5.388573 4.459378 6.391508 6.190290 18 S 4.477703 4.425219 4.154016 5.111090 4.916901 19 O 3.896360 3.585689 3.871754 4.271470 4.481382 16 17 18 19 16 H 0.000000 17 O 5.593456 0.000000 18 S 4.564848 1.410050 0.000000 19 O 4.746652 2.617432 1.409064 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3518833 0.7710077 0.7536937 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6010416086 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\E3x_IRC_vhp115.chk" B after Tr= 0.000481 -0.000086 0.000469 Rot= 1.000000 0.000029 -0.000011 -0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116816346693E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.73D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.17D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.45D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.00D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=9.64D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.91D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000305118 -0.000073402 0.000303727 2 6 0.000239965 -0.000055434 0.000251511 3 6 0.000208334 -0.000037869 0.000214412 4 6 0.000246209 -0.000030767 0.000222903 5 6 0.000382667 -0.000044757 0.000358628 6 6 0.000390410 -0.000060797 0.000382106 7 1 0.000010307 -0.000003129 0.000013275 8 1 0.000025282 -0.000007196 0.000025294 9 1 0.000015483 -0.000005532 0.000017079 10 6 0.000148478 -0.000030245 0.000169462 11 6 0.000150561 0.000000421 0.000119700 12 1 0.000038936 -0.000000721 0.000038778 13 1 0.000041231 -0.000003931 0.000038667 14 1 0.000015549 0.000001086 0.000011214 15 1 0.000001553 -0.000001627 0.000002282 16 1 0.000010289 -0.000001185 0.000012015 17 8 -0.000097251 0.000167353 0.000013828 18 16 -0.001226751 0.000113974 -0.001281423 19 8 -0.000906369 0.000073758 -0.000913457 ------------------------------------------------------------------- Cartesian Forces: Max 0.001281423 RMS 0.000325861 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 43 Maximum DWI gradient std dev = 0.006069887 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 8.79269 # 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 -0.437491 -0.383394 1.858969 2 6 0 0.095707 0.792264 1.471504 3 6 0 1.237114 0.868815 0.542604 4 6 0 1.780940 -0.418233 0.031931 5 6 0 1.130873 -1.656714 0.497439 6 6 0 0.091972 -1.644471 1.354766 7 1 0 1.354823 3.003085 0.555668 8 1 0 -1.276895 -0.434153 2.553249 9 1 0 -0.288189 1.741057 1.848766 10 6 0 1.739685 2.063581 0.188772 11 6 0 2.815376 -0.481376 -0.822874 12 1 0 1.530573 -2.591175 0.100896 13 1 0 -0.386902 -2.561140 1.695183 14 1 0 3.211735 -1.410669 -1.205957 15 1 0 3.333745 0.386491 -1.203465 16 1 0 2.575216 2.185885 -0.484722 17 8 0 -2.795747 0.614941 -0.338615 18 16 0 -1.591520 0.367650 -1.028742 19 8 0 -0.999128 -0.725104 -1.691789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347813 0.000000 3 C 2.470860 1.473610 0.000000 4 C 2.874146 2.525408 1.487624 0.000000 5 C 2.436159 2.831583 2.528166 1.474151 0.000000 6 C 1.457693 2.439533 2.878814 2.471066 1.347024 7 H 4.047125 2.704045 2.137553 3.487305 4.665541 8 H 1.090505 2.135019 3.472846 3.963288 3.393870 9 H 2.129715 1.090831 2.189387 3.499246 3.922330 10 C 3.676593 2.442193 1.343592 2.487107 3.782396 11 C 4.216993 3.779277 2.485651 1.343405 2.441762 12 H 3.440696 3.922380 3.500394 2.188405 1.090974 13 H 2.184482 3.395329 3.966164 3.472463 2.134530 14 H 4.875030 4.661689 3.486064 2.136462 2.700386 15 H 4.918683 4.219597 2.770786 2.141258 3.452594 16 H 4.601139 3.452095 2.140231 2.771143 4.220940 17 O 3.374525 3.415916 4.135816 4.706466 4.612781 18 S 3.199175 3.046024 3.274365 3.621619 3.720040 19 O 3.611105 3.675254 3.540321 3.285446 3.193355 6 7 8 9 10 6 C 0.000000 7 H 4.881919 0.000000 8 H 2.185184 4.767691 0.000000 9 H 3.442435 2.442193 2.491059 0.000000 10 C 4.221866 1.079537 4.574842 2.640431 0.000000 11 C 3.675846 4.021824 5.305386 4.659291 2.942337 12 H 2.130261 5.615465 4.306815 5.013101 4.660279 13 H 1.088800 5.940766 2.460170 4.306069 5.308454 14 H 4.042881 5.102222 5.935740 5.613750 4.022762 15 H 4.602005 3.722532 6.003695 4.926396 2.700367 16 H 4.921570 1.799885 5.561711 3.720501 1.080123 17 O 4.038738 4.871366 3.430800 3.512922 4.790285 18 S 3.544558 4.258734 3.684092 3.444557 3.931342 19 O 3.364110 4.948893 4.264054 4.372976 4.337553 11 12 13 14 15 11 C 0.000000 12 H 2.637294 0.000000 13 H 4.573906 2.493865 0.000000 14 H 1.080480 2.434700 4.763443 0.000000 15 H 1.080161 3.717429 5.561825 1.801299 0.000000 16 H 2.699316 4.924889 6.005029 3.722974 2.080811 17 O 5.737694 5.402721 4.475082 6.398845 6.194419 18 S 4.492657 4.447267 4.177161 5.124947 4.928399 19 O 3.919803 3.618746 3.900952 4.293879 4.499765 16 17 18 19 16 H 0.000000 17 O 5.597898 0.000000 18 S 4.578606 1.409820 0.000000 19 O 4.765166 2.618138 1.408784 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3462585 0.7650953 0.7483555 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1538984627 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\E3x_IRC_vhp115.chk" B after Tr= 0.000487 -0.000079 0.000476 Rot= 1.000000 0.000023 -0.000011 -0.000029 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118444762296E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.70D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.15D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.33D-07 Max=9.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=4.96D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.93D-09 Max=9.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000290367 -0.000064469 0.000291547 2 6 0.000233463 -0.000048343 0.000246414 3 6 0.000196845 -0.000031645 0.000203442 4 6 0.000223673 -0.000024560 0.000202243 5 6 0.000336852 -0.000036627 0.000312739 6 6 0.000353841 -0.000052327 0.000344497 7 1 0.000010544 -0.000002583 0.000013474 8 1 0.000024639 -0.000006367 0.000025120 9 1 0.000015976 -0.000004705 0.000018001 10 6 0.000142998 -0.000024925 0.000163241 11 6 0.000141929 0.000002626 0.000114613 12 1 0.000033463 -0.000000851 0.000032352 13 1 0.000036943 -0.000003446 0.000034345 14 1 0.000014128 0.000001131 0.000010191 15 1 0.000002921 -0.000000984 0.000003420 16 1 0.000009481 -0.000000867 0.000011160 17 8 -0.000073833 0.000144579 0.000006086 18 16 -0.001160112 0.000107994 -0.001213828 19 8 -0.000834118 0.000046371 -0.000819057 ------------------------------------------------------------------- Cartesian Forces: Max 0.001213828 RMS 0.000303125 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 47 Maximum DWI gradient std dev = 0.006817511 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 9.09590 # 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 -0.429838 -0.384871 1.866673 2 6 0 0.101941 0.790978 1.478160 3 6 0 1.242220 0.868001 0.547977 4 6 0 1.786579 -0.418756 0.037185 5 6 0 1.139301 -1.657620 0.505364 6 6 0 0.101095 -1.645784 1.363477 7 1 0 1.358225 3.002338 0.560009 8 1 0 -1.268992 -0.436059 2.561154 9 1 0 -0.282983 1.739660 1.854555 10 6 0 1.743469 2.063005 0.193074 11 6 0 2.819159 -0.481306 -0.819919 12 1 0 1.540587 -2.592013 0.110314 13 1 0 -0.375931 -2.562743 1.705734 14 1 0 3.216059 -1.410405 -1.202883 15 1 0 3.335395 0.386912 -1.202589 16 1 0 2.578199 2.185708 -0.481327 17 8 0 -2.798289 0.617993 -0.337807 18 16 0 -1.602359 0.368577 -1.041024 19 8 0 -1.015172 -0.724515 -1.707576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347721 0.000000 3 C 2.470713 1.473570 0.000000 4 C 2.874139 2.525445 1.487608 0.000000 5 C 2.436237 2.831622 2.528076 1.474091 0.000000 6 C 1.457737 2.439459 2.878597 2.470932 1.346986 7 H 4.046940 2.703953 2.137521 3.487222 4.665418 8 H 1.090460 2.134937 3.472699 3.963235 3.393871 9 H 2.129635 1.090797 2.189334 3.499240 3.922336 10 C 3.676451 2.442153 1.343593 2.487026 3.782274 11 C 4.216996 3.779306 2.485660 1.343415 2.441723 12 H 3.440763 3.922415 3.500324 2.188356 1.090956 13 H 2.184475 3.395231 3.965957 3.472345 2.134494 14 H 4.875086 4.661740 3.486070 2.136481 2.700398 15 H 4.918637 4.219586 2.770795 2.141255 3.452541 16 H 4.601007 3.452059 2.140247 2.771056 4.220800 17 O 3.387481 3.426221 4.144011 4.715557 4.625361 18 S 3.224467 3.070724 3.296358 3.642434 3.743459 19 O 3.637751 3.700484 3.566433 3.314738 3.226382 6 7 8 9 10 6 C 0.000000 7 H 4.881698 0.000000 8 H 2.185177 4.767539 0.000000 9 H 3.442369 2.442083 2.491034 0.000000 10 C 4.221652 1.079537 4.574718 2.640375 0.000000 11 C 3.675745 4.021729 5.305345 4.659269 2.942242 12 H 2.130236 5.615358 4.306796 5.013101 4.660172 13 H 1.088810 5.940548 2.460098 4.305979 5.308252 14 H 4.042847 5.102121 5.935740 5.613746 4.022660 15 H 4.601874 3.722419 6.003617 4.926329 2.700258 16 H 4.921349 1.799889 5.561585 3.720439 1.080114 17 O 4.052836 4.875221 3.442927 3.520135 4.795566 18 S 3.569458 4.273763 3.705976 3.464823 3.948245 19 O 3.395019 4.966325 4.285987 4.392840 4.358077 11 12 13 14 15 11 C 0.000000 12 H 2.637264 0.000000 13 H 4.573828 2.493846 0.000000 14 H 1.080470 2.434726 4.763437 0.000000 15 H 1.080157 3.717397 5.561722 1.801275 0.000000 16 H 2.699199 4.924763 6.004823 3.722840 2.080681 17 O 5.744268 5.415791 4.490096 6.405868 6.198655 18 S 4.507883 4.468644 4.200172 5.138884 4.940430 19 O 3.943245 3.650229 3.929173 4.316072 4.518597 16 17 18 19 16 H 0.000000 17 O 5.602227 0.000000 18 S 4.592634 1.409600 0.000000 19 O 4.783869 2.618798 1.408522 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3407104 0.7592485 0.7429735 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.7105401902 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\E3x_IRC_vhp115.chk" B after Tr= 0.000490 -0.000070 0.000481 Rot= 1.000000 0.000016 -0.000012 -0.000026 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119950812324E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.68D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.21D-07 Max=8.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.48D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.92D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.66D-09 Max=9.41D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000276810 -0.000056163 0.000280877 2 6 0.000229101 -0.000041580 0.000243792 3 6 0.000186793 -0.000025828 0.000194418 4 6 0.000203298 -0.000018818 0.000184084 5 6 0.000295137 -0.000029362 0.000271810 6 6 0.000319669 -0.000044409 0.000309715 7 1 0.000010686 -0.000002091 0.000013560 8 1 0.000024070 -0.000005590 0.000024965 9 1 0.000016691 -0.000003876 0.000019179 10 6 0.000136998 -0.000020001 0.000156740 11 6 0.000133156 0.000004860 0.000109400 12 1 0.000028485 -0.000000935 0.000026693 13 1 0.000032850 -0.000003060 0.000030319 14 1 0.000012714 0.000001191 0.000009167 15 1 0.000004051 -0.000000370 0.000004355 16 1 0.000008500 -0.000000577 0.000010227 17 8 -0.000051559 0.000124529 -0.000001604 18 16 -0.001098484 0.000100083 -0.001150698 19 8 -0.000768965 0.000021995 -0.000737000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001150698 RMS 0.000282742 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 53 Maximum DWI gradient std dev = 0.007703799 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 9.39911 # 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 -0.421962 -0.386248 1.874682 2 6 0 0.108547 0.789786 1.485291 3 6 0 1.247453 0.867285 0.553524 4 6 0 1.792104 -0.419176 0.042341 5 6 0 1.147251 -1.658391 0.512758 6 6 0 0.109950 -1.646967 1.371917 7 1 0 1.361924 3.001677 0.564702 8 1 0 -1.260663 -0.437868 2.569608 9 1 0 -0.277091 1.738336 1.861187 10 6 0 1.747367 2.062522 0.197521 11 6 0 2.822974 -0.481159 -0.816875 12 1 0 1.549687 -2.592680 0.118681 13 1 0 -0.365446 -2.564195 1.715749 14 1 0 3.220243 -1.410056 -1.199915 15 1 0 3.337389 0.387381 -1.201250 16 1 0 2.581100 2.185624 -0.478026 17 8 0 -2.800627 0.620894 -0.337038 18 16 0 -1.613344 0.369451 -1.053638 19 8 0 -1.031142 -0.724336 -1.722903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347636 0.000000 3 C 2.470577 1.473534 0.000000 4 C 2.874134 2.525482 1.487594 0.000000 5 C 2.436311 2.831659 2.527991 1.474035 0.000000 6 C 1.457777 2.439390 2.878393 2.470807 1.346952 7 H 4.046769 2.703868 2.137489 3.487141 4.665299 8 H 1.090416 2.134857 3.472559 3.963183 3.393871 9 H 2.129561 1.090762 2.189280 3.499233 3.922342 10 C 3.676321 2.442118 1.343594 2.486948 3.782157 11 C 4.217001 3.779336 2.485671 1.343423 2.441689 12 H 3.440825 3.922446 3.500256 2.188312 1.090939 13 H 2.184469 3.395138 3.965761 3.472236 2.134460 14 H 4.875140 4.661790 3.486077 2.136498 2.700410 15 H 4.918595 4.219580 2.770807 2.141252 3.452493 16 H 4.600885 3.452028 2.140263 2.770971 4.220667 17 O 3.400602 3.436962 4.152199 4.724284 4.637136 18 S 3.250466 3.096409 3.318880 3.663356 3.766513 19 O 3.664427 3.726120 3.592683 3.343640 3.258226 6 7 8 9 10 6 C 0.000000 7 H 4.881489 0.000000 8 H 2.185169 4.767399 0.000000 9 H 3.442305 2.441982 2.491012 0.000000 10 C 4.221452 1.079537 4.574604 2.640324 0.000000 11 C 3.675652 4.021637 5.305303 4.659246 2.942149 12 H 2.130215 5.615249 4.306777 5.013097 4.660064 13 H 1.088819 5.940340 2.460031 4.305894 5.308060 14 H 4.042817 5.102020 5.935738 5.613739 4.022560 15 H 4.601752 3.722310 6.003540 4.926263 2.700153 16 H 4.921141 1.799892 5.561468 3.720381 1.080105 17 O 4.066348 4.879354 3.455584 3.528329 4.800864 18 S 3.594301 4.289505 3.728815 3.486491 3.965636 19 O 3.425092 4.984283 4.308178 4.413507 4.378895 11 12 13 14 15 11 C 0.000000 12 H 2.637242 0.000000 13 H 4.573756 2.493827 0.000000 14 H 1.080459 2.434759 4.763434 0.000000 15 H 1.080152 3.717372 5.561625 1.801251 0.000000 16 H 2.699084 4.924638 6.004628 3.722707 2.080554 17 O 5.750622 5.427704 4.504312 6.412503 6.202954 18 S 4.523329 4.489244 4.222916 5.152825 4.952966 19 O 3.966640 3.680057 3.956331 4.337972 4.537852 16 17 18 19 16 H 0.000000 17 O 5.606358 0.000000 18 S 4.606861 1.409390 0.000000 19 O 4.802695 2.619416 1.408277 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3352280 0.7534732 0.7375681 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.2713433606 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\E3x_IRC_vhp115.chk" B after Tr= 0.000491 -0.000061 0.000486 Rot= 1.000000 0.000010 -0.000014 -0.000023 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121348269270E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.65D-03 Max=1.00D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.05D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.10D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.09D-07 Max=8.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.44D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.88D-08 Max=4.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.40D-09 Max=9.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000264470 -0.000048518 0.000271532 2 6 0.000226131 -0.000035192 0.000242662 3 6 0.000177808 -0.000020415 0.000186830 4 6 0.000184760 -0.000013520 0.000168030 5 6 0.000257104 -0.000022842 0.000235243 6 6 0.000288018 -0.000037002 0.000277867 7 1 0.000010768 -0.000001657 0.000013563 8 1 0.000023599 -0.000004878 0.000024824 9 1 0.000017542 -0.000003108 0.000020445 10 6 0.000130787 -0.000015456 0.000150237 11 6 0.000124559 0.000007055 0.000104324 12 1 0.000023930 -0.000000936 0.000021705 13 1 0.000029005 -0.000002731 0.000026622 14 1 0.000011345 0.000001275 0.000008189 15 1 0.000004994 0.000000195 0.000005139 16 1 0.000007406 -0.000000317 0.000009302 17 8 -0.000030398 0.000106947 -0.000009162 18 16 -0.001041170 0.000090482 -0.001091281 19 8 -0.000710660 0.000000617 -0.000666071 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091281 RMS 0.000264446 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 59 Maximum DWI gradient std dev = 0.008713155 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 9.70231 # 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 -0.413867 -0.387512 1.883007 2 6 0 0.115554 0.788698 1.492941 3 6 0 1.252811 0.866677 0.559257 4 6 0 1.797499 -0.419487 0.047395 5 6 0 1.154683 -1.659020 0.519598 6 6 0 0.118493 -1.648010 1.380055 7 1 0 1.365907 3.001113 0.569737 8 1 0 -1.251901 -0.439563 2.578637 9 1 0 -0.270444 1.737096 1.868750 10 6 0 1.751358 2.062141 0.202096 11 6 0 2.826799 -0.480926 -0.813754 12 1 0 1.557817 -2.593173 0.125959 13 1 0 -0.355519 -2.565483 1.725166 14 1 0 3.224248 -1.409615 -1.197079 15 1 0 3.339720 0.387906 -1.199447 16 1 0 2.583869 2.185641 -0.474868 17 8 0 -2.802732 0.623645 -0.336317 18 16 0 -1.624445 0.370239 -1.066553 19 8 0 -1.047026 -0.724573 -1.737804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347556 0.000000 3 C 2.470449 1.473500 0.000000 4 C 2.874132 2.525521 1.487583 0.000000 5 C 2.436383 2.831697 2.527913 1.473985 0.000000 6 C 1.457815 2.439324 2.878200 2.470691 1.346921 7 H 4.046610 2.703788 2.137456 3.487064 4.665187 8 H 1.090373 2.134782 3.472426 3.963134 3.393871 9 H 2.129491 1.090727 2.189226 3.499225 3.922347 10 C 3.676202 2.442088 1.343595 2.486873 3.782046 11 C 4.217008 3.779369 2.485684 1.343432 2.441660 12 H 3.440886 3.922475 3.500191 2.188271 1.090922 13 H 2.184463 3.395051 3.965576 3.472133 2.134427 14 H 4.875193 4.661842 3.486085 2.136512 2.700423 15 H 4.918558 4.219578 2.770821 2.141248 3.452450 16 H 4.600773 3.452000 2.140280 2.770889 4.220540 17 O 3.413871 3.448162 4.160354 4.732598 4.648041 18 S 3.277131 3.123094 3.341902 3.684325 3.789105 19 O 3.691175 3.752238 3.619090 3.372141 3.288856 6 7 8 9 10 6 C 0.000000 7 H 4.881291 0.000000 8 H 2.185160 4.767269 0.000000 9 H 3.442244 2.441888 2.490992 0.000000 10 C 4.221263 1.079537 4.574499 2.640279 0.000000 11 C 3.675568 4.021547 5.305263 4.659223 2.942059 12 H 2.130197 5.615140 4.306760 5.013092 4.659958 13 H 1.088828 5.940145 2.459969 4.305815 5.307879 14 H 4.042792 5.101920 5.935735 5.613731 4.022461 15 H 4.601640 3.722203 6.003467 4.926199 2.700052 16 H 4.920945 1.799896 5.561360 3.720328 1.080096 17 O 4.079204 4.883732 3.468781 3.537595 4.806131 18 S 3.618985 4.305943 3.752596 3.509647 3.983473 19 O 3.454304 5.002772 4.330689 4.435102 4.399994 11 12 13 14 15 11 C 0.000000 12 H 2.637226 0.000000 13 H 4.573690 2.493809 0.000000 14 H 1.080449 2.434796 4.763432 0.000000 15 H 1.080146 3.717353 5.561534 1.801228 0.000000 16 H 2.698969 4.924514 6.004443 3.722572 2.080427 17 O 5.756703 5.438382 4.517643 6.418687 6.207277 18 S 4.538938 4.508956 4.245272 5.166696 4.965975 19 O 3.989956 3.708164 3.982372 4.359523 4.557519 16 17 18 19 16 H 0.000000 17 O 5.610214 0.000000 18 S 4.621221 1.409190 0.000000 19 O 4.821592 2.619993 1.408050 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3298039 0.7477763 0.7321589 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8367461559 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\E3x_IRC_vhp115.chk" B after Tr= 0.000490 -0.000050 0.000490 Rot= 1.000000 0.000003 -0.000015 -0.000020 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122649424537E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.62D-03 Max=9.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.08D-06 Max=4.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.96D-07 Max=8.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.84D-08 Max=4.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.17D-09 Max=9.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000253245 -0.000041563 0.000263190 2 6 0.000223920 -0.000029234 0.000242202 3 6 0.000169592 -0.000015403 0.000180254 4 6 0.000167811 -0.000008662 0.000153755 5 6 0.000222432 -0.000016967 0.000202541 6 6 0.000258892 -0.000030050 0.000248924 7 1 0.000010816 -0.000001285 0.000013496 8 1 0.000023230 -0.000004244 0.000024664 9 1 0.000018462 -0.000002463 0.000021663 10 6 0.000124583 -0.000011279 0.000143900 11 6 0.000116350 0.000009164 0.000099523 12 1 0.000019743 -0.000000812 0.000017326 13 1 0.000025441 -0.000002413 0.000023261 14 1 0.000010045 0.000001390 0.000007284 15 1 0.000005786 0.000000690 0.000005819 16 1 0.000006239 -0.000000089 0.000008454 17 8 -0.000010444 0.000091617 -0.000016488 18 16 -0.000987354 0.000079452 -0.001034772 19 8 -0.000658790 -0.000017850 -0.000604996 ------------------------------------------------------------------- Cartesian Forces: Max 0.001034772 RMS 0.000247948 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 63 Maximum DWI gradient std dev = 0.009813045 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 10.00552 # 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 -0.405560 -0.388649 1.891650 2 6 0 0.122974 0.787725 1.501132 3 6 0 1.258290 0.866183 0.565179 4 6 0 1.802746 -0.419681 0.052343 5 6 0 1.161561 -1.659502 0.525865 6 6 0 0.126686 -1.648903 1.387865 7 1 0 1.370162 3.000653 0.575104 8 1 0 -1.242703 -0.441129 2.588253 9 1 0 -0.262997 1.735952 1.877299 10 6 0 1.755424 2.061869 0.206786 11 6 0 2.830617 -0.480602 -0.810559 12 1 0 1.564928 -2.593491 0.132121 13 1 0 -0.346206 -2.566598 1.733946 14 1 0 3.228047 -1.409078 -1.194390 15 1 0 3.342383 0.388493 -1.197178 16 1 0 2.586470 2.185764 -0.471889 17 8 0 -2.804574 0.626255 -0.335650 18 16 0 -1.635629 0.370913 -1.079728 19 8 0 -1.062819 -0.725227 -1.752321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347482 0.000000 3 C 2.470329 1.473468 0.000000 4 C 2.874132 2.525560 1.487575 0.000000 5 C 2.436454 2.831735 2.527842 1.473939 0.000000 6 C 1.457850 2.439262 2.878020 2.470584 1.346894 7 H 4.046462 2.703712 2.137423 3.486989 4.665081 8 H 1.090329 2.134710 3.472299 3.963088 3.393872 9 H 2.129427 1.090692 2.189172 3.499216 3.922352 10 C 3.676093 2.442063 1.343597 2.486802 3.781942 11 C 4.217017 3.779404 2.485698 1.343439 2.441635 12 H 3.440944 3.922504 3.500129 2.188235 1.090905 13 H 2.184458 3.394969 3.965402 3.472037 2.134396 14 H 4.875246 4.661895 3.486092 2.136524 2.700436 15 H 4.918525 4.219580 2.770836 2.141244 3.452411 16 H 4.600670 3.451976 2.140296 2.770810 4.220420 17 O 3.427268 3.459823 4.168444 4.740456 4.658016 18 S 3.304405 3.150755 3.365380 3.705273 3.811139 19 O 3.718037 3.778900 3.645674 3.400241 3.318262 6 7 8 9 10 6 C 0.000000 7 H 4.881105 0.000000 8 H 2.185149 4.767148 0.000000 9 H 3.442186 2.441801 2.490976 0.000000 10 C 4.221086 1.079537 4.574402 2.640238 0.000000 11 C 3.675492 4.021458 5.305226 4.659199 2.941970 12 H 2.130182 5.615034 4.306743 5.013086 4.659854 13 H 1.088836 5.939960 2.459912 4.305742 5.307709 14 H 4.042771 5.101821 5.935733 5.613723 4.022361 15 H 4.601536 3.722098 6.003397 4.926136 2.699952 16 H 4.920762 1.799901 5.561260 3.720279 1.080087 17 O 4.091349 4.888318 3.482522 3.547983 4.811321 18 S 3.643409 4.323052 3.777286 3.534326 4.001711 19 O 3.482652 5.021801 4.353579 4.457719 4.421369 11 12 13 14 15 11 C 0.000000 12 H 2.637217 0.000000 13 H 4.573630 2.493792 0.000000 14 H 1.080438 2.434837 4.763433 0.000000 15 H 1.080140 3.717339 5.561451 1.801206 0.000000 16 H 2.698854 4.924394 6.004269 3.722435 2.080296 17 O 5.762469 5.447763 4.530023 6.424370 6.211589 18 S 4.554655 4.527674 4.267123 5.180431 4.979428 19 O 4.013179 3.734513 4.007273 4.380693 4.577593 16 17 18 19 16 H 0.000000 17 O 5.613732 0.000000 18 S 4.635653 1.409001 0.000000 19 O 4.840526 2.620529 1.407841 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3244347 0.7421654 0.7267639 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4072122940 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\E3x_IRC_vhp115.chk" B after Tr= 0.000489 -0.000039 0.000493 Rot= 1.000000 -0.000003 -0.000017 -0.000017 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123864935983E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=9.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=4.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.89D-07 Max=8.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.37D-07 Max=2.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.80D-08 Max=4.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.97D-09 Max=8.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000242935 -0.000035319 0.000255444 2 6 0.000221942 -0.000023747 0.000241726 3 6 0.000161905 -0.000010796 0.000174344 4 6 0.000152266 -0.000004243 0.000140991 5 6 0.000190889 -0.000011657 0.000173328 6 6 0.000232185 -0.000023493 0.000222711 7 1 0.000010840 -0.000000977 0.000013368 8 1 0.000022950 -0.000003698 0.000024444 9 1 0.000019397 -0.000001989 0.000022723 10 6 0.000118519 -0.000007457 0.000137810 11 6 0.000108656 0.000011153 0.000095056 12 1 0.000015888 -0.000000527 0.000013511 13 1 0.000022168 -0.000002071 0.000020226 14 1 0.000008833 0.000001541 0.000006471 15 1 0.000006440 0.000001094 0.000006418 16 1 0.000005035 0.000000109 0.000007725 17 8 0.000008200 0.000078334 -0.000023526 18 16 -0.000936209 0.000067273 -0.000980285 19 8 -0.000612839 -0.000033532 -0.000552485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000980285 RMS 0.000232942 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 71 Maximum DWI gradient std dev = 0.010974047 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 = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 10.30872 # 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 -0.397054 -0.389651 1.900607 2 6 0 0.130807 0.786873 1.509868 3 6 0 1.263881 0.865809 0.571288 4 6 0 1.807831 -0.419754 0.057181 5 6 0 1.167861 -1.659830 0.531546 6 6 0 0.134502 -1.649638 1.395331 7 1 0 1.374676 3.000304 0.580792 8 1 0 -1.233075 -0.442557 2.598457 9 1 0 -0.254734 1.734911 1.886851 10 6 0 1.759549 2.061712 0.211581 11 6 0 2.834418 -0.480182 -0.807294 12 1 0 1.570991 -2.593630 0.137155 13 1 0 -0.337546 -2.567531 1.742062 14 1 0 3.231624 -1.408441 -1.191853 15 1 0 3.345373 0.389147 -1.194441 16 1 0 2.588879 2.186000 -0.469104 17 8 0 -2.806129 0.628734 -0.335045 18 16 0 -1.646857 0.371443 -1.093114 19 8 0 -1.078530 -0.726291 -1.766505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347413 0.000000 3 C 2.470218 1.473439 0.000000 4 C 2.874134 2.525600 1.487568 0.000000 5 C 2.436522 2.831774 2.527776 1.473898 0.000000 6 C 1.457884 2.439204 2.877850 2.470484 1.346869 7 H 4.046324 2.703640 2.137390 3.486917 4.664981 8 H 1.090287 2.134642 3.472180 3.963044 3.393872 9 H 2.129368 1.090658 2.189118 3.499207 3.922358 10 C 3.675993 2.442041 1.343599 2.486733 3.781844 11 C 4.217029 3.779441 2.485712 1.343447 2.441613 12 H 3.441001 3.922533 3.500072 2.188201 1.090889 13 H 2.184455 3.394892 3.965237 3.471947 2.134366 14 H 4.875300 4.661949 3.486100 2.136534 2.700449 15 H 4.918496 4.219586 2.770850 2.141241 3.452376 16 H 4.600576 3.451956 2.140312 2.770734 4.220308 17 O 3.440769 3.471931 4.176437 4.747820 4.667023 18 S 3.332211 3.179337 3.389252 3.726129 3.832522 19 O 3.745056 3.806150 3.672458 3.427955 3.346462 6 7 8 9 10 6 C 0.000000 7 H 4.880929 0.000000 8 H 2.185138 4.767036 0.000000 9 H 3.442132 2.441718 2.490964 0.000000 10 C 4.220919 1.079537 4.574313 2.640201 0.000000 11 C 3.675422 4.021370 5.305192 4.659175 2.941882 12 H 2.130170 5.614931 4.306728 5.013080 4.659753 13 H 1.088843 5.939785 2.459858 4.305675 5.307548 14 H 4.042755 5.101722 5.935733 5.613713 4.022262 15 H 4.601440 3.721994 6.003332 4.926074 2.699853 16 H 4.920589 1.799906 5.561167 3.720233 1.080077 17 O 4.102742 4.893080 3.496798 3.559504 4.816393 18 S 3.667474 4.340798 3.802829 3.560511 4.020303 19 O 3.510160 5.041382 4.376904 4.481425 4.443025 11 12 13 14 15 11 C 0.000000 12 H 2.637213 0.000000 13 H 4.573576 2.493776 0.000000 14 H 1.080428 2.434880 4.763436 0.000000 15 H 1.080134 3.717329 5.561374 1.801185 0.000000 16 H 2.698738 4.924277 6.004105 3.722297 2.080163 17 O 5.767884 5.455802 4.541408 6.429516 6.215862 18 S 4.570425 4.545301 4.288366 5.193969 4.993289 19 O 4.036313 3.759100 4.031038 4.401475 4.598084 16 17 18 19 16 H 0.000000 17 O 5.616864 0.000000 18 S 4.650103 1.408822 0.000000 19 O 4.859483 2.621025 1.407648 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3191214 0.7366475 0.7213984 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.9831856953 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\E3x_IRC_vhp115.chk" B after Tr= 0.000485 -0.000027 0.000496 Rot= 1.000000 -0.000010 -0.000019 -0.000014 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125003732011E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=9.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.84D-07 Max=8.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.75D-08 Max=4.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=8.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000233278 -0.000029789 0.000247860 2 6 0.000219755 -0.000018763 0.000240676 3 6 0.000154559 -0.000006592 0.000168799 4 6 0.000137989 -0.000000271 0.000129512 5 6 0.000162283 -0.000006840 0.000147274 6 6 0.000207747 -0.000017283 0.000199000 7 1 0.000010848 -0.000000735 0.000013180 8 1 0.000022736 -0.000003242 0.000024117 9 1 0.000020296 -0.000001716 0.000023540 10 6 0.000112668 -0.000003976 0.000131993 11 6 0.000101529 0.000012998 0.000090917 12 1 0.000012340 -0.000000056 0.000010229 13 1 0.000019187 -0.000001677 0.000017499 14 1 0.000007718 0.000001730 0.000005757 15 1 0.000006965 0.000001388 0.000006957 16 1 0.000003822 0.000000279 0.000007140 17 8 0.000025406 0.000066908 -0.000030241 18 16 -0.000886907 0.000054229 -0.000926921 19 8 -0.000572219 -0.000046594 -0.000507289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000926921 RMS 0.000219122 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 77 Maximum DWI gradient std dev = 0.012171212 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 10.61192 # 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 -0.388364 -0.390512 1.909862 2 6 0 0.139043 0.786146 1.519134 3 6 0 1.269574 0.865560 0.577574 4 6 0 1.812743 -0.419702 0.061905 5 6 0 1.173568 -1.660001 0.536641 6 6 0 0.141922 -1.650209 1.402441 7 1 0 1.379435 3.000072 0.586790 8 1 0 -1.223031 -0.443839 2.609233 9 1 0 -0.245660 1.733980 1.897392 10 6 0 1.763722 2.061673 0.216473 11 6 0 2.838196 -0.479664 -0.803958 12 1 0 1.575993 -2.593587 0.141068 13 1 0 -0.329560 -2.568276 1.749504 14 1 0 3.234974 -1.407701 -1.189466 15 1 0 3.348687 0.389871 -1.191238 16 1 0 2.591083 2.186353 -0.466517 17 8 0 -2.807378 0.631096 -0.334509 18 16 0 -1.658089 0.371803 -1.106652 19 8 0 -1.094178 -0.727753 -1.780414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347349 0.000000 3 C 2.470114 1.473412 0.000000 4 C 2.874138 2.525641 1.487564 0.000000 5 C 2.436589 2.831814 2.527717 1.473859 0.000000 6 C 1.457915 2.439150 2.877690 2.470391 1.346848 7 H 4.046194 2.703572 2.137357 3.486848 4.664887 8 H 1.090245 2.134579 3.472066 3.963003 3.393873 9 H 2.129315 1.090625 2.189065 3.499197 3.922366 10 C 3.675901 2.442023 1.343601 2.486668 3.781752 11 C 4.217043 3.779479 2.485726 1.343453 2.441595 12 H 3.441056 3.922562 3.500019 2.188172 1.090874 13 H 2.184452 3.394821 3.965083 3.471862 2.134337 14 H 4.875355 4.662003 3.486108 2.136542 2.700462 15 H 4.918471 4.219593 2.770864 2.141237 3.452344 16 H 4.600490 3.451940 2.140328 2.770661 4.220203 17 O 3.454347 3.484455 4.184305 4.754665 4.675036 18 S 3.360459 3.208756 3.413448 3.746824 3.853171 19 O 3.772273 3.834024 3.699471 3.455319 3.373500 6 7 8 9 10 6 C 0.000000 7 H 4.880762 0.000000 8 H 2.185125 4.766931 0.000000 9 H 3.442082 2.441639 2.490957 0.000000 10 C 4.220761 1.079538 4.574231 2.640168 0.000000 11 C 3.675359 4.021283 5.305160 4.659150 2.941797 12 H 2.130160 5.614830 4.306714 5.013076 4.659654 13 H 1.088850 5.939619 2.459808 4.305615 5.307396 14 H 4.042742 5.101624 5.935735 5.613703 4.022164 15 H 4.601351 3.721892 6.003270 4.926012 2.699757 16 H 4.920427 1.799911 5.561080 3.720190 1.080068 17 O 4.113358 4.897983 3.511589 3.572133 4.821315 18 S 3.691087 4.359140 3.829145 3.588142 4.039197 19 O 3.536868 5.061531 4.400706 4.506259 4.464980 11 12 13 14 15 11 C 0.000000 12 H 2.637215 0.000000 13 H 4.573527 2.493760 0.000000 14 H 1.080417 2.434926 4.763443 0.000000 15 H 1.080128 3.717325 5.561303 1.801165 0.000000 16 H 2.698625 4.924164 6.003949 3.722160 2.080032 17 O 5.772926 5.462481 4.551777 6.434102 6.220073 18 S 4.586197 4.561758 4.308908 5.207261 5.007523 19 O 4.059382 3.781963 4.053701 4.421890 4.619011 16 17 18 19 16 H 0.000000 17 O 5.619575 0.000000 18 S 4.664529 1.408653 0.000000 19 O 4.878473 2.621482 1.407471 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3138690 0.7312287 0.7160748 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5650453424 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\E3x_IRC_vhp115.chk" B after Tr= 0.000481 -0.000015 0.000499 Rot= 1.000000 -0.000016 -0.000021 -0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126073001240E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=9.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.80D-07 Max=8.67D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.29D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.71D-08 Max=4.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.75D-09 Max=8.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000223991 -0.000024961 0.000240032 2 6 0.000217001 -0.000014295 0.000238614 3 6 0.000147401 -0.000002794 0.000163373 4 6 0.000124875 0.000003261 0.000119127 5 6 0.000136470 -0.000002461 0.000124112 6 6 0.000185383 -0.000011391 0.000177516 7 1 0.000010838 -0.000000556 0.000012930 8 1 0.000022551 -0.000002878 0.000023637 9 1 0.000021117 -0.000001655 0.000024059 10 6 0.000107065 -0.000000822 0.000126432 11 6 0.000094975 0.000014680 0.000087067 12 1 0.000009086 0.000000610 0.000007446 13 1 0.000016487 -0.000001216 0.000015050 14 1 0.000006710 0.000001954 0.000005143 15 1 0.000007360 0.000001566 0.000007439 16 1 0.000002632 0.000000423 0.000006708 17 8 0.000041012 0.000057156 -0.000036599 18 16 -0.000838644 0.000040624 -0.000873841 19 8 -0.000536311 -0.000057241 -0.000468246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000873841 RMS 0.000206196 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 83 Maximum DWI gradient std dev = 0.013388456 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 10.91512 # 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 -0.379508 -0.391229 1.919390 2 6 0 0.147660 0.785548 1.528900 3 6 0 1.275357 0.865438 0.584027 4 6 0 1.817480 -0.419522 0.066514 5 6 0 1.178681 -1.660011 0.541156 6 6 0 0.148935 -1.650613 1.409189 7 1 0 1.384429 2.999957 0.593086 8 1 0 -1.212593 -0.444975 2.620549 9 1 0 -0.235800 1.733158 1.908883 10 6 0 1.767935 2.061757 0.221458 11 6 0 2.841949 -0.479046 -0.800552 12 1 0 1.579943 -2.593360 0.143885 13 1 0 -0.322257 -2.568829 1.756273 14 1 0 3.238101 -1.406856 -1.187219 15 1 0 3.352321 0.390666 -1.187573 16 1 0 2.593084 2.186827 -0.464116 17 8 0 -2.808308 0.633358 -0.334050 18 16 0 -1.669287 0.371968 -1.120282 19 8 0 -1.109798 -0.729599 -1.794111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347291 0.000000 3 C 2.470017 1.473387 0.000000 4 C 2.874143 2.525681 1.487561 0.000000 5 C 2.436655 2.831854 2.527662 1.473825 0.000000 6 C 1.457945 2.439101 2.877539 2.470304 1.346828 7 H 4.046073 2.703508 2.137323 3.486782 4.664797 8 H 1.090204 2.134519 3.471959 3.962963 3.393874 9 H 2.129269 1.090593 2.189013 3.499187 3.922375 10 C 3.675816 2.442009 1.343603 2.486606 3.781663 11 C 4.217058 3.779515 2.485740 1.343460 2.441581 12 H 3.441110 3.922591 3.499968 2.188145 1.090860 13 H 2.184451 3.394756 3.964937 3.471783 2.134310 14 H 4.875408 4.662056 3.486114 2.136549 2.700477 15 H 4.918447 4.219599 2.770876 2.141233 3.452316 16 H 4.600410 3.451926 2.140345 2.770593 4.220102 17 O 3.467973 3.497354 4.192021 4.760978 4.682051 18 S 3.389042 3.238905 3.437893 3.767291 3.873014 19 O 3.799725 3.862547 3.726747 3.482388 3.399453 6 7 8 9 10 6 C 0.000000 7 H 4.880602 0.000000 8 H 2.185112 4.766832 0.000000 9 H 3.442037 2.441566 2.490955 0.000000 10 C 4.220611 1.079539 4.574155 2.640139 0.000000 11 C 3.675302 4.021200 5.305130 4.659122 2.941715 12 H 2.130152 5.614731 4.306702 5.013072 4.659557 13 H 1.088858 5.939459 2.459761 4.305561 5.307249 14 H 4.042734 5.101528 5.935738 5.613691 4.022068 15 H 4.601269 3.721794 6.003210 4.925946 2.699665 16 H 4.920272 1.799918 5.561000 3.720151 1.080058 17 O 4.123190 4.903001 3.526863 3.585821 4.826066 18 S 3.714161 4.378029 3.856136 3.617121 4.058343 19 O 3.562838 5.082270 4.425020 4.532242 4.487263 11 12 13 14 15 11 C 0.000000 12 H 2.637223 0.000000 13 H 4.573483 2.493745 0.000000 14 H 1.080407 2.434977 4.763452 0.000000 15 H 1.080122 3.717326 5.561238 1.801147 0.000000 16 H 2.698518 4.924053 6.003799 3.722026 2.079910 17 O 5.777583 5.467803 4.561129 6.438123 6.224207 18 S 4.601923 4.576984 4.328666 5.220263 5.022094 19 O 4.082430 3.803175 4.075318 4.441983 4.640408 16 17 18 19 16 H 0.000000 17 O 5.621852 0.000000 18 S 4.678896 1.408493 0.000000 19 O 4.897526 2.621901 1.407311 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3086856 0.7259130 0.7108024 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1530694364 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\E3x_IRC_vhp115.chk" B after Tr= 0.000477 -0.000003 0.000501 Rot= 1.000000 -0.000022 -0.000022 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127078281520E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.49D-03 Max=9.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=4.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.76D-07 Max=8.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.24D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.66D-08 Max=4.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.75D-09 Max=8.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000214801 -0.000020808 0.000231615 2 6 0.000213400 -0.000010339 0.000235221 3 6 0.000140323 0.000000594 0.000157868 4 6 0.000112830 0.000006357 0.000109658 5 6 0.000113309 0.000001526 0.000103590 6 6 0.000164896 -0.000005803 0.000157981 7 1 0.000010806 -0.000000434 0.000012620 8 1 0.000022364 -0.000002601 0.000022979 9 1 0.000021816 -0.000001797 0.000024247 10 6 0.000101724 0.000002024 0.000121095 11 6 0.000088976 0.000016187 0.000083454 12 1 0.000006123 0.000001458 0.000005134 13 1 0.000014052 -0.000000686 0.000012857 14 1 0.000005807 0.000002209 0.000004622 15 1 0.000007628 0.000001619 0.000007869 16 1 0.000001497 0.000000545 0.000006423 17 8 0.000054881 0.000048899 -0.000042588 18 16 -0.000790708 0.000026691 -0.000820380 19 8 -0.000504524 -0.000065641 -0.000434266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000820380 RMS 0.000193905 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 89 Maximum DWI gradient std dev = 0.014622861 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 11.21832 # 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 -0.370508 -0.391803 1.929159 2 6 0 0.156631 0.785076 1.539126 3 6 0 1.281221 0.865444 0.590631 4 6 0 1.822040 -0.419213 0.071011 5 6 0 1.183209 -1.659856 0.545107 6 6 0 0.155540 -1.650847 1.415575 7 1 0 1.389647 2.999963 0.599669 8 1 0 -1.201793 -0.445965 2.632358 9 1 0 -0.225192 1.732446 1.921264 10 6 0 1.772188 2.061964 0.226537 11 6 0 2.845681 -0.478326 -0.797070 12 1 0 1.582867 -2.592943 0.145647 13 1 0 -0.315636 -2.569186 1.762378 14 1 0 3.241016 -1.405906 -1.185097 15 1 0 3.356272 0.391532 -1.183455 16 1 0 2.594895 2.187423 -0.461879 17 8 0 -2.808912 0.635538 -0.333679 18 16 0 -1.680408 0.371916 -1.133937 19 8 0 -1.125435 -0.731812 -1.807664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347237 0.000000 3 C 2.469927 1.473365 0.000000 4 C 2.874149 2.525720 1.487560 0.000000 5 C 2.436718 2.831895 2.527611 1.473793 0.000000 6 C 1.457973 2.439054 2.877396 2.470222 1.346811 7 H 4.045957 2.703448 2.137290 3.486719 4.664709 8 H 1.090163 2.134463 3.471858 3.962926 3.393875 9 H 2.129228 1.090563 2.188962 3.499176 3.922386 10 C 3.675737 2.441998 1.343604 2.486547 3.781577 11 C 4.217071 3.779548 2.485753 1.343465 2.441570 12 H 3.441164 3.922620 3.499921 2.188122 1.090847 13 H 2.184451 3.394695 3.964799 3.471709 2.134284 14 H 4.875460 4.662105 3.486121 2.136554 2.700494 15 H 4.918422 4.219601 2.770887 2.141229 3.452292 16 H 4.600336 3.451917 2.140361 2.770529 4.220004 17 O 3.481620 3.510585 4.199571 4.766760 4.688084 18 S 3.417845 3.269661 3.462507 3.787470 3.891991 19 O 3.827449 3.891740 3.754336 3.509238 3.424417 6 7 8 9 10 6 C 0.000000 7 H 4.880446 0.000000 8 H 2.185098 4.766739 0.000000 9 H 3.441997 2.441499 2.490959 0.000000 10 C 4.220465 1.079540 4.574084 2.640115 0.000000 11 C 3.675250 4.021121 5.305098 4.659089 2.941638 12 H 2.130147 5.614630 4.306690 5.013071 4.659458 13 H 1.088865 5.939302 2.459718 4.305515 5.307106 14 H 4.042729 5.101435 5.935740 5.613673 4.021976 15 H 4.601191 3.721702 6.003149 4.925872 2.699583 16 H 4.920122 1.799925 5.560924 3.720116 1.080048 17 O 4.132242 4.908110 3.542578 3.600498 4.830633 18 S 3.736615 4.397415 3.883682 3.647321 4.077692 19 O 3.588146 5.103629 4.449869 4.559375 4.509920 11 12 13 14 15 11 C 0.000000 12 H 2.637237 0.000000 13 H 4.573445 2.493732 0.000000 14 H 1.080398 2.435035 4.763466 0.000000 15 H 1.080116 3.717334 5.561178 1.801130 0.000000 16 H 2.698419 4.923941 6.003653 3.721899 2.079806 17 O 5.781855 5.471798 4.569479 6.441587 6.228255 18 S 4.617561 4.590936 4.347566 5.232943 5.036962 19 O 4.105523 3.822843 4.095964 4.461826 4.662321 16 17 18 19 16 H 0.000000 17 O 5.623692 0.000000 18 S 4.693181 1.408344 0.000000 19 O 4.916698 2.622284 1.407166 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3035825 0.7207024 0.7055876 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7474204111 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\E3x_IRC_vhp115.chk" B after Tr= 0.000472 0.000010 0.000502 Rot= 1.000000 -0.000028 -0.000023 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128023648026E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.46D-03 Max=9.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=4.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.73D-07 Max=8.60D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.20D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.62D-08 Max=4.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=7.90D-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 0.000205473 -0.000017281 0.000222356 2 6 0.000208769 -0.000006878 0.000230309 3 6 0.000133251 0.000003581 0.000152142 4 6 0.000101780 0.000009027 0.000100962 5 6 0.000092674 0.000005160 0.000085478 6 6 0.000146092 -0.000000525 0.000140137 7 1 0.000010747 -0.000000365 0.000012250 8 1 0.000022133 -0.000002401 0.000022123 9 1 0.000022359 -0.000002119 0.000024092 10 6 0.000096640 0.000004580 0.000115936 11 6 0.000083484 0.000017508 0.000080013 12 1 0.000003452 0.000002464 0.000003258 13 1 0.000011865 -0.000000093 0.000010891 14 1 0.000005010 0.000002487 0.000004188 15 1 0.000007772 0.000001555 0.000008247 16 1 0.000000445 0.000000651 0.000006268 17 8 0.000066866 0.000041956 -0.000048175 18 16 -0.000742513 0.000012679 -0.000766103 19 8 -0.000476300 -0.000071984 -0.000404371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766103 RMS 0.000182041 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 95 Maximum DWI gradient std dev = 0.015879529 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 11.52153 # 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 -0.361390 -0.392234 1.939132 2 6 0 0.165928 0.784729 1.549765 3 6 0 1.287159 0.865579 0.597374 4 6 0 1.826432 -0.418773 0.075399 5 6 0 1.187168 -1.659533 0.548513 6 6 0 0.161738 -1.650909 1.421598 7 1 0 1.395080 3.000090 0.606531 8 1 0 -1.190667 -0.446811 2.644604 9 1 0 -0.213884 1.731839 1.934461 10 6 0 1.776482 2.062296 0.231714 11 6 0 2.849400 -0.477505 -0.793509 12 1 0 1.584803 -2.592333 0.146405 13 1 0 -0.309686 -2.569345 1.767831 14 1 0 3.243740 -1.404849 -1.183081 15 1 0 3.360538 0.392469 -1.178893 16 1 0 2.596536 2.188146 -0.459775 17 8 0 -2.809192 0.637659 -0.333406 18 16 0 -1.691413 0.371626 -1.147552 19 8 0 -1.141150 -0.734377 -1.821140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347188 0.000000 3 C 2.469842 1.473344 0.000000 4 C 2.874155 2.525757 1.487560 0.000000 5 C 2.436780 2.831935 2.527563 1.473764 0.000000 6 C 1.458000 2.439012 2.877260 2.470145 1.346796 7 H 4.045847 2.703392 2.137257 3.486659 4.664620 8 H 1.090124 2.134412 3.471763 3.962889 3.393876 9 H 2.129194 1.090534 2.188913 3.499162 3.922398 10 C 3.675662 2.441991 1.343606 2.486491 3.781490 11 C 4.217080 3.779575 2.485765 1.343470 2.441563 12 H 3.441216 3.922649 3.499874 2.188101 1.090835 13 H 2.184451 3.394639 3.964667 3.471640 2.134260 14 H 4.875507 4.662149 3.486126 2.136558 2.700513 15 H 4.918393 4.219595 2.770895 2.141225 3.452272 16 H 4.600265 3.451910 2.140377 2.770470 4.219905 17 O 3.495260 3.524102 4.206946 4.772021 4.693162 18 S 3.446746 3.300892 3.487213 3.807305 3.910048 19 O 3.855481 3.921624 3.782295 3.535959 3.448512 6 7 8 9 10 6 C 0.000000 7 H 4.880293 0.000000 8 H 2.185084 4.766651 0.000000 9 H 3.441962 2.441440 2.490969 0.000000 10 C 4.220321 1.079543 4.574017 2.640096 0.000000 11 C 3.675201 4.021047 5.305064 4.659048 2.941568 12 H 2.130143 5.614526 4.306680 5.013071 4.659355 13 H 1.088872 5.939146 2.459676 4.305476 5.306963 14 H 4.042726 5.101348 5.935738 5.613649 4.021889 15 H 4.601116 3.721620 6.003082 4.925788 2.699513 16 H 4.919974 1.799932 5.560852 3.720086 1.080038 17 O 4.140532 4.913295 3.558685 3.616086 4.835015 18 S 3.758370 4.417247 3.911653 3.678597 4.097199 19 O 3.612879 5.125651 4.475267 4.587656 4.533009 11 12 13 14 15 11 C 0.000000 12 H 2.637260 0.000000 13 H 4.573410 2.493720 0.000000 14 H 1.080388 2.435103 4.763483 0.000000 15 H 1.080110 3.717350 5.561121 1.801114 0.000000 16 H 2.698336 4.923824 6.003505 3.721783 2.079733 17 O 5.785754 5.474510 4.576855 6.444516 6.232218 18 S 4.633071 4.603582 4.365540 5.245271 5.052092 19 O 4.128740 3.841101 4.115720 4.481508 4.684812 16 17 18 19 16 H 0.000000 17 O 5.625111 0.000000 18 S 4.707365 1.408204 0.000000 19 O 4.936067 2.622633 1.407037 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2985726 0.7155964 0.7004348 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3481488993 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\E3x_IRC_vhp115.chk" B after Tr= 0.000466 0.000022 0.000503 Rot= 1.000000 -0.000033 -0.000024 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128911981215E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.42D-03 Max=9.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=4.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.69D-07 Max=8.57D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.16D-07 Max=2.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.58D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.95D-09 Max=8.74D-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 0.000195832 -0.000014322 0.000212101 2 6 0.000203002 -0.000003888 0.000223807 3 6 0.000126150 0.000006165 0.000146099 4 6 0.000091665 0.000011294 0.000092922 5 6 0.000074427 0.000008466 0.000069558 6 6 0.000128802 0.000004429 0.000123755 7 1 0.000010656 -0.000000339 0.000011824 8 1 0.000021829 -0.000002269 0.000021068 9 1 0.000022721 -0.000002591 0.000023608 10 6 0.000091798 0.000006866 0.000110913 11 6 0.000078445 0.000018640 0.000076687 12 1 0.000001077 0.000003592 0.000001780 13 1 0.000009906 0.000000552 0.000009129 14 1 0.000004312 0.000002778 0.000003828 15 1 0.000007798 0.000001380 0.000008569 16 1 -0.000000495 0.000000741 0.000006225 17 8 0.000076861 0.000036144 -0.000053322 18 16 -0.000693634 -0.000001238 -0.000710879 19 8 -0.000451152 -0.000076401 -0.000377671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000710879 RMS 0.000170452 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 17 Maximum DWI gradient std dev = 0.017170025 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 11.82474 # 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 -0.352179 -0.392525 1.949264 2 6 0 0.175516 0.784505 1.560765 3 6 0 1.293165 0.865843 0.604242 4 6 0 1.830664 -0.418201 0.079682 5 6 0 1.190581 -1.659039 0.551399 6 6 0 0.167533 -1.650797 1.427256 7 1 0 1.400725 3.000339 0.613665 8 1 0 -1.179260 -0.447520 2.657218 9 1 0 -0.201930 1.731333 1.948396 10 6 0 1.780825 2.062755 0.236996 11 6 0 2.853116 -0.476581 -0.789862 12 1 0 1.585801 -2.591522 0.146219 13 1 0 -0.304394 -2.569302 1.772645 14 1 0 3.246296 -1.403685 -1.181152 15 1 0 3.365118 0.393476 -1.173895 16 1 0 2.598036 2.188999 -0.457763 17 8 0 -2.809154 0.639739 -0.333244 18 16 0 -1.702260 0.371079 -1.161059 19 8 0 -1.157013 -0.737282 -1.834609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347142 0.000000 3 C 2.469763 1.473326 0.000000 4 C 2.874160 2.525791 1.487561 0.000000 5 C 2.436841 2.831975 2.527517 1.473737 0.000000 6 C 1.458026 2.438972 2.877130 2.470071 1.346782 7 H 4.045741 2.703341 2.137225 3.486602 4.664529 8 H 1.090086 2.134365 3.471674 3.962852 3.393877 9 H 2.129166 1.090508 2.188865 3.499146 3.922411 10 C 3.675591 2.441988 1.343607 2.486438 3.781400 11 C 4.217084 3.779594 2.485775 1.343475 2.441559 12 H 3.441268 3.922678 3.499828 2.188084 1.090823 13 H 2.184453 3.394588 3.964540 3.471574 2.134237 14 H 4.875548 4.662185 3.486131 2.136562 2.700537 15 H 4.918355 4.219577 2.770901 2.141220 3.452255 16 H 4.600197 3.451907 2.140394 2.770415 4.219802 17 O 3.508865 3.537863 4.214145 4.776783 4.697324 18 S 3.475618 3.332460 3.511930 3.826742 3.927139 19 O 3.883852 3.952218 3.810692 3.562659 3.471868 6 7 8 9 10 6 C 0.000000 7 H 4.880139 0.000000 8 H 2.185070 4.766568 0.000000 9 H 3.441932 2.441390 2.490985 0.000000 10 C 4.220177 1.079546 4.573955 2.640085 0.000000 11 C 3.675154 4.020982 5.305023 4.658997 2.941508 12 H 2.130142 5.614416 4.306672 5.013073 4.659246 13 H 1.088880 5.938986 2.459638 4.305444 5.306817 14 H 4.042727 5.101267 5.935729 5.613615 4.021810 15 H 4.601042 3.721551 6.003006 4.925687 2.699461 16 H 4.919825 1.799940 5.560783 3.720063 1.080029 17 O 4.148081 4.918551 3.575129 3.632503 4.839220 18 S 3.779349 4.437473 3.939908 3.710794 4.116820 19 O 3.637127 5.148385 4.501219 4.617074 4.556604 11 12 13 14 15 11 C 0.000000 12 H 2.637293 0.000000 13 H 4.573379 2.493710 0.000000 14 H 1.080380 2.435183 4.763504 0.000000 15 H 1.080104 3.717376 5.561067 1.801099 0.000000 16 H 2.698272 4.923698 6.003353 3.721681 2.079703 17 O 5.789298 5.475999 4.583289 6.446937 6.236102 18 S 4.648415 4.614903 4.382521 5.257223 5.067444 19 O 4.152179 3.858097 4.134675 4.501136 4.707953 16 17 18 19 16 H 0.000000 17 O 5.626136 0.000000 18 S 4.721441 1.408073 0.000000 19 O 4.955725 2.622948 1.406922 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2936703 0.7105926 0.6953467 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9552177125 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\E3x_IRC_vhp115.chk" B after Tr= 0.000462 0.000034 0.000504 Rot= 1.000000 -0.000038 -0.000025 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129745283372E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.99D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.38D-03 Max=9.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=4.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.66D-07 Max=8.54D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.11D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.53D-08 Max=4.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.13D-09 Max=9.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000185782 -0.000011866 0.000200806 2 6 0.000196094 -0.000001344 0.000215768 3 6 0.000119012 0.000008370 0.000139711 4 6 0.000082413 0.000013177 0.000085439 5 6 0.000058441 0.000011467 0.000055616 6 6 0.000112865 0.000009046 0.000108658 7 1 0.000010529 -0.000000352 0.000011344 8 1 0.000021419 -0.000002194 0.000019822 9 1 0.000022890 -0.000003182 0.000022814 10 6 0.000087200 0.000008890 0.000105996 11 6 0.000073808 0.000019581 0.000073424 12 1 -0.000001005 0.000004804 0.000000656 13 1 0.000008158 0.000001237 0.000007546 14 1 0.000003709 0.000003072 0.000003535 15 1 0.000007710 0.000001107 0.000008831 16 1 -0.000001313 0.000000824 0.000006265 17 8 0.000084774 0.000031286 -0.000057964 18 16 -0.000643864 -0.000014867 -0.000654854 19 8 -0.000428623 -0.000079060 -0.000353410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000654854 RMS 0.000159051 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 9 Maximum DWI gradient std dev = 0.018507805 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 12.12795 # 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 -0.342904 -0.392676 1.959509 2 6 0 0.185364 0.784400 1.572074 3 6 0 1.299235 0.866238 0.611222 4 6 0 1.834749 -0.417493 0.083868 5 6 0 1.193473 -1.658368 0.553788 6 6 0 0.172929 -1.650508 1.432547 7 1 0 1.406579 3.000710 0.621066 8 1 0 -1.167619 -0.448097 2.670128 9 1 0 -0.189384 1.730924 1.962986 10 6 0 1.785226 2.063342 0.242391 11 6 0 2.856843 -0.475552 -0.786124 12 1 0 1.585913 -2.590503 0.145150 13 1 0 -0.299746 -2.569053 1.776830 14 1 0 3.248708 -1.402410 -1.179288 15 1 0 3.370012 0.394553 -1.168470 16 1 0 2.599430 2.189985 -0.455802 17 8 0 -2.808808 0.641799 -0.333208 18 16 0 -1.712907 0.370258 -1.174391 19 8 0 -1.173101 -0.740518 -1.848136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347101 0.000000 3 C 2.469689 1.473310 0.000000 4 C 2.874164 2.525822 1.487562 0.000000 5 C 2.436899 2.832014 2.527472 1.473713 0.000000 6 C 1.458051 2.438935 2.877004 2.470001 1.346769 7 H 4.045638 2.703296 2.137192 3.486548 4.664434 8 H 1.090049 2.134323 3.471590 3.962814 3.393878 9 H 2.129145 1.090483 2.188820 3.499127 3.922426 10 C 3.675521 2.441988 1.343608 2.486388 3.781304 11 C 4.217078 3.779601 2.485783 1.343478 2.441560 12 H 3.441319 3.922706 3.499781 2.188070 1.090812 13 H 2.184456 3.394540 3.964417 3.471512 2.134217 14 H 4.875581 4.662211 3.486135 2.136564 2.700567 15 H 4.918306 4.219544 2.770904 2.141215 3.452243 16 H 4.600130 3.451907 2.140410 2.770365 4.219692 17 O 3.522410 3.551830 4.221177 4.781074 4.700615 18 S 3.504327 3.364226 3.536581 3.845729 3.943218 19 O 3.912592 3.983546 3.839603 3.589449 3.494618 6 7 8 9 10 6 C 0.000000 7 H 4.879981 0.000000 8 H 2.185056 4.766488 0.000000 9 H 3.441906 2.441352 2.491009 0.000000 10 C 4.220030 1.079549 4.573896 2.640082 0.000000 11 C 3.675107 4.020926 5.304972 4.658931 2.941461 12 H 2.130142 5.614296 4.306665 5.013076 4.659126 13 H 1.088888 5.938820 2.459602 4.305419 5.306665 14 H 4.042728 5.101194 5.935711 5.613568 4.021740 15 H 4.600968 3.721500 6.002915 4.925566 2.699432 16 H 4.919670 1.799948 5.560717 3.720047 1.080019 17 O 4.154915 4.923879 3.591851 3.649668 4.843268 18 S 3.799473 4.458041 3.968296 3.743751 4.136513 19 O 3.660978 5.171894 4.527720 4.647620 4.580789 11 12 13 14 15 11 C 0.000000 12 H 2.637338 0.000000 13 H 4.573350 2.493702 0.000000 14 H 1.080371 2.435280 4.763530 0.000000 15 H 1.080099 3.717414 5.561014 1.801085 0.000000 16 H 2.698233 4.923558 6.003191 3.721599 2.079728 17 O 5.792513 5.476329 4.588814 6.448887 6.239921 18 S 4.663556 4.624879 4.398440 5.268776 5.082980 19 O 4.175946 3.873989 4.152910 4.520824 4.731829 16 17 18 19 16 H 0.000000 17 O 5.626806 0.000000 18 S 4.735401 1.407950 0.000000 19 O 4.975784 2.623232 1.406821 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2888911 0.7056874 0.6903252 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5685366437 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\E3x_IRC_vhp115.chk" B after Tr= 0.000457 0.000047 0.000504 Rot= 1.000000 -0.000043 -0.000025 0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130525006333E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.97D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.34D-03 Max=9.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=4.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.63D-07 Max=8.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.07D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.49D-08 Max=4.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.33D-09 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000175296 -0.000009845 0.000188521 2 6 0.000188100 0.000000782 0.000206326 3 6 0.000111863 0.000010201 0.000132983 4 6 0.000073976 0.000014700 0.000078442 5 6 0.000044572 0.000014179 0.000043455 6 6 0.000098156 0.000013314 0.000094699 7 1 0.000010368 -0.000000395 0.000010821 8 1 0.000020891 -0.000002164 0.000018412 9 1 0.000022862 -0.000003863 0.000021746 10 6 0.000082829 0.000010672 0.000101156 11 6 0.000069515 0.000020334 0.000070188 12 1 -0.000002795 0.000006060 -0.000000155 13 1 0.000006604 0.000001950 0.000006122 14 1 0.000003194 0.000003364 0.000003294 15 1 0.000007518 0.000000749 0.000009034 16 1 -0.000001993 0.000000901 0.000006366 17 8 0.000090568 0.000027210 -0.000062021 18 16 -0.000593158 -0.000028152 -0.000598527 19 8 -0.000408365 -0.000079997 -0.000330863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598527 RMS 0.000147811 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 17 Maximum DWI gradient std dev = 0.019902002 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 12.43116 # 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 -0.333595 -0.392691 1.969817 2 6 0 0.195439 0.784413 1.583641 3 6 0 1.305369 0.866764 0.618303 4 6 0 1.838701 -0.416647 0.087962 5 6 0 1.195870 -1.657514 0.555702 6 6 0 0.177931 -1.650040 1.437464 7 1 0 1.412645 3.001204 0.628735 8 1 0 -1.155796 -0.448545 2.683253 9 1 0 -0.176300 1.730604 1.978149 10 6 0 1.789701 2.064059 0.247914 11 6 0 2.860596 -0.474418 -0.782287 12 1 0 1.585196 -2.589266 0.143256 13 1 0 -0.295733 -2.568593 1.780390 14 1 0 3.251005 -1.401023 -1.177469 15 1 0 3.375224 0.395699 -1.162626 16 1 0 2.600757 2.191108 -0.453845 17 8 0 -2.808170 0.643857 -0.333312 18 16 0 -1.723308 0.369145 -1.187484 19 8 0 -1.189497 -0.744080 -1.861779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347064 0.000000 3 C 2.469619 1.473297 0.000000 4 C 2.874164 2.525848 1.487564 0.000000 5 C 2.436956 2.832053 2.527427 1.473691 0.000000 6 C 1.458076 2.438900 2.876881 2.469933 1.346758 7 H 4.045537 2.703257 2.137159 3.486497 4.664330 8 H 1.090013 2.134284 3.471512 3.962773 3.393879 9 H 2.129129 1.090461 2.188777 3.499103 3.922441 10 C 3.675453 2.441993 1.343607 2.486340 3.781200 11 C 4.217061 3.779594 2.485790 1.343481 2.441566 12 H 3.441370 3.922734 3.499731 2.188058 1.090802 13 H 2.184460 3.394496 3.964296 3.471454 2.134198 14 H 4.875602 4.662225 3.486138 2.136566 2.700602 15 H 4.918240 4.219492 2.770904 2.141210 3.452234 16 H 4.600062 3.451912 2.140425 2.770320 4.219572 17 O 3.535867 3.565968 4.228056 4.784930 4.703083 18 S 3.532738 3.396052 3.561091 3.864213 3.958237 19 O 3.941722 4.015627 3.869106 3.616447 3.516895 6 7 8 9 10 6 C 0.000000 7 H 4.879818 0.000000 8 H 2.185043 4.766414 0.000000 9 H 3.441885 2.441329 2.491039 0.000000 10 C 4.219877 1.079554 4.573840 2.640088 0.000000 11 C 3.675061 4.020883 5.304908 4.658848 2.941428 12 H 2.130144 5.614162 4.306659 5.013081 4.658992 13 H 1.088896 5.938644 2.459568 4.305400 5.306503 14 H 4.042730 5.101132 5.935680 5.613505 4.021681 15 H 4.600891 3.721471 6.002806 4.925420 2.699431 16 H 4.919507 1.799957 5.560652 3.720041 1.080009 17 O 4.161059 4.929289 3.608787 3.667508 4.847186 18 S 3.818660 4.478904 3.996660 3.777305 4.156239 19 O 3.684512 5.196245 4.554756 4.679282 4.605656 11 12 13 14 15 11 C 0.000000 12 H 2.637396 0.000000 13 H 4.573324 2.493697 0.000000 14 H 1.080363 2.435397 4.763559 0.000000 15 H 1.080094 3.717465 5.560961 1.801073 0.000000 16 H 2.698226 4.923401 6.003017 3.721540 2.079823 17 O 5.795431 5.475570 4.593464 6.450406 6.243693 18 S 4.678456 4.633493 4.413224 5.279904 5.098661 19 O 4.200151 3.888933 4.170498 4.540696 4.756532 16 17 18 19 16 H 0.000000 17 O 5.627166 0.000000 18 S 4.749243 1.407836 0.000000 19 O 4.996362 2.623487 1.406733 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2842514 0.7008766 0.6853722 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1880103262 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\E3x_IRC_vhp115.chk" B after Tr= 0.000453 0.000059 0.000504 Rot= 1.000000 -0.000047 -0.000025 0.000005 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131252356100E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=9.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.85D-06 Max=4.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.60D-07 Max=8.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.03D-07 Max=2.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.45D-08 Max=4.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.54D-09 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000164413 -0.000008189 0.000175371 2 6 0.000179142 0.000002513 0.000195703 3 6 0.000104747 0.000011672 0.000125964 4 6 0.000066305 0.000015883 0.000071880 5 6 0.000032670 0.000016620 0.000032877 6 6 0.000084577 0.000017221 0.000081782 7 1 0.000010172 -0.000000464 0.000010260 8 1 0.000020237 -0.000002169 0.000016867 9 1 0.000022643 -0.000004611 0.000020448 10 6 0.000078690 0.000012220 0.000096396 11 6 0.000065520 0.000020908 0.000066952 12 1 -0.000004302 0.000007327 -0.000000697 13 1 0.000005226 0.000002681 0.000004839 14 1 0.000002758 0.000003648 0.000003100 15 1 0.000007226 0.000000314 0.000009179 16 1 -0.000002531 0.000000974 0.000006502 17 8 0.000094270 0.000023761 -0.000065408 18 16 -0.000541689 -0.000041096 -0.000542619 19 8 -0.000390075 -0.000079213 -0.000309395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542619 RMS 0.000136761 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 21 Maximum DWI gradient std dev = 0.021367251 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 12.73436 # 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 -0.324284 -0.392569 1.980133 2 6 0 0.205711 0.784540 1.595413 3 6 0 1.311566 0.867423 0.625474 4 6 0 1.842536 -0.415659 0.091971 5 6 0 1.197797 -1.656471 0.557162 6 6 0 0.182539 -1.649387 1.441996 7 1 0 1.418928 3.001823 0.636674 8 1 0 -1.143848 -0.448870 2.696511 9 1 0 -0.162731 1.730369 1.993808 10 6 0 1.794265 2.064909 0.253576 11 6 0 2.864389 -0.473176 -0.778346 12 1 0 1.583704 -2.587801 0.140593 13 1 0 -0.292347 -2.567915 1.783322 14 1 0 3.253214 -1.399520 -1.175676 15 1 0 3.380757 0.396915 -1.156369 16 1 0 2.602060 2.192374 -0.451845 17 8 0 -2.807259 0.645928 -0.333573 18 16 0 -1.733416 0.367725 -1.200271 19 8 0 -1.206287 -0.747967 -1.875590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347030 0.000000 3 C 2.469552 1.473285 0.000000 4 C 2.874161 2.525869 1.487567 0.000000 5 C 2.437012 2.832090 2.527380 1.473671 0.000000 6 C 1.458099 2.438868 2.876759 2.469867 1.346748 7 H 4.045438 2.703224 2.137127 3.486449 4.664217 8 H 1.089978 2.134250 3.471438 3.962729 3.393880 9 H 2.129120 1.090441 2.188736 3.499074 3.922458 10 C 3.675384 2.442003 1.343606 2.486295 3.781085 11 C 4.217030 3.779571 2.485795 1.343482 2.441577 12 H 3.441420 3.922761 3.499678 2.188050 1.090793 13 H 2.184465 3.394455 3.964177 3.471397 2.134181 14 H 4.875610 4.662224 3.486140 2.136568 2.700645 15 H 4.918156 4.219417 2.770901 2.141203 3.452230 16 H 4.599993 3.451920 2.140440 2.770279 4.219438 17 O 3.549208 3.580249 4.234802 4.788386 4.704776 18 S 3.560712 3.427798 3.585381 3.882139 3.972146 19 O 3.971252 4.048479 3.899281 3.643768 3.538825 6 7 8 9 10 6 C 0.000000 7 H 4.879647 0.000000 8 H 2.185029 4.766344 0.000000 9 H 3.441869 2.441322 2.491077 0.000000 10 C 4.219715 1.079560 4.573787 2.640106 0.000000 11 C 3.675012 4.020852 5.304827 4.658746 2.941412 12 H 2.130148 5.614013 4.306656 5.013087 4.658842 13 H 1.088905 5.938455 2.459537 4.305387 5.306329 14 H 4.042732 5.101082 5.935631 5.613423 4.021636 15 H 4.600809 3.721467 6.002673 4.925244 2.699464 16 H 4.919333 1.799967 5.560588 3.720045 1.079999 17 O 4.166534 4.934802 3.625869 3.685952 4.851007 18 S 3.836821 4.500012 4.024839 3.811298 4.175959 19 O 3.707799 5.221508 4.582299 4.712049 4.631299 11 12 13 14 15 11 C 0.000000 12 H 2.637469 0.000000 13 H 4.573298 2.493696 0.000000 14 H 1.080356 2.435537 4.763592 0.000000 15 H 1.080090 3.717531 5.560907 1.801061 0.000000 16 H 2.698254 4.923221 6.002825 3.721510 2.079999 17 O 5.798086 5.473791 4.597261 6.451536 6.247443 18 S 4.693074 4.640725 4.426792 5.290580 5.114445 19 O 4.224909 3.903080 4.187498 4.560872 4.782155 16 17 18 19 16 H 0.000000 17 O 5.627274 0.000000 18 S 4.762965 1.407729 0.000000 19 O 5.017585 2.623713 1.406658 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2797686 0.6961560 0.6804897 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.8135752661 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\E3x_IRC_vhp115.chk" B after Tr= 0.000449 0.000072 0.000503 Rot= 1.000000 -0.000051 -0.000024 0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131928547811E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=4.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.57D-07 Max=8.42D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.00D-07 Max=2.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.41D-08 Max=4.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.75D-09 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000153235 -0.000006843 0.000161553 2 6 0.000169387 0.000003872 0.000184154 3 6 0.000097715 0.000012793 0.000118728 4 6 0.000059349 0.000016744 0.000065714 5 6 0.000022597 0.000018804 0.000023699 6 6 0.000072034 0.000020767 0.000069837 7 1 0.000009948 -0.000000557 0.000009672 8 1 0.000019459 -0.000002201 0.000015230 9 1 0.000022251 -0.000005406 0.000018968 10 6 0.000074787 0.000013558 0.000091717 11 6 0.000061787 0.000021308 0.000063708 12 1 -0.000005540 0.000008577 -0.000001013 13 1 0.000004016 0.000003424 0.000003686 14 1 0.000002391 0.000003920 0.000002938 15 1 0.000006845 -0.000000185 0.000009269 16 1 -0.000002925 0.000001044 0.000006655 17 8 0.000095945 0.000020822 -0.000068020 18 16 -0.000489798 -0.000053773 -0.000488045 19 8 -0.000373483 -0.000076668 -0.000288452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489798 RMS 0.000125969 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 23 Maximum DWI gradient std dev = 0.022923893 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 13.03757 # 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 -0.315008 -0.392311 1.990403 2 6 0 0.216146 0.784781 1.607341 3 6 0 1.317828 0.868218 0.632727 4 6 0 1.846267 -0.414524 0.095897 5 6 0 1.199280 -1.655230 0.558181 6 6 0 0.186750 -1.648544 1.446126 7 1 0 1.425439 3.002568 0.644887 8 1 0 -1.131836 -0.449075 2.709812 9 1 0 -0.148731 1.730214 2.009885 10 6 0 1.798940 2.065894 0.259395 11 6 0 2.868239 -0.471823 -0.774295 12 1 0 1.581489 -2.586096 0.137211 13 1 0 -0.289587 -2.567013 1.785616 14 1 0 3.255360 -1.397897 -1.173893 15 1 0 3.386617 0.398200 -1.149704 16 1 0 2.603386 2.193787 -0.449751 17 8 0 -2.806096 0.648025 -0.334005 18 16 0 -1.743183 0.365981 -1.212690 19 8 0 -1.223552 -0.752179 -1.889606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346999 0.000000 3 C 2.469489 1.473275 0.000000 4 C 2.874153 2.525884 1.487569 0.000000 5 C 2.437066 2.832127 2.527332 1.473652 0.000000 6 C 1.458122 2.438837 2.876639 2.469801 1.346739 7 H 4.045340 2.703199 2.137095 3.486403 4.664091 8 H 1.089944 2.134220 3.471368 3.962681 3.393881 9 H 2.129118 1.090423 2.188698 3.499039 3.922476 10 C 3.675315 2.442017 1.343604 2.486252 3.780957 11 C 4.216983 3.779529 2.485799 1.343483 2.441592 12 H 3.441470 3.922786 3.499620 2.188044 1.090784 13 H 2.184471 3.394417 3.964057 3.471344 2.134167 14 H 4.875602 4.662206 3.486141 2.136570 2.700697 15 H 4.918049 4.219316 2.770896 2.141196 3.452230 16 H 4.599922 3.451933 2.140455 2.770243 4.219286 17 O 3.562400 3.594645 4.241440 4.791483 4.705743 18 S 3.588105 3.459327 3.609376 3.899454 3.984893 19 O 4.001178 4.082109 3.930199 3.671515 3.560516 6 7 8 9 10 6 C 0.000000 7 H 4.879465 0.000000 8 H 2.185017 4.766278 0.000000 9 H 3.441857 2.441335 2.491123 0.000000 10 C 4.219543 1.079567 4.573736 2.640137 0.000000 11 C 3.674960 4.020838 5.304726 4.658620 2.941415 12 H 2.130154 5.613844 4.306654 5.013093 4.658672 13 H 1.088915 5.938249 2.459509 4.305380 5.306140 14 H 4.042733 5.101045 5.935563 5.613320 4.021607 15 H 4.600722 3.721493 6.002512 4.925034 2.699534 16 H 4.919145 1.799977 5.560525 3.720062 1.079990 17 O 4.171358 4.940445 3.643020 3.704935 4.854775 18 S 3.853863 4.521322 4.052664 3.845569 4.195637 19 O 3.730889 5.247755 4.610307 4.745898 4.657810 11 12 13 14 15 11 C 0.000000 12 H 2.637559 0.000000 13 H 4.573274 2.493698 0.000000 14 H 1.080349 2.435704 4.763630 0.000000 15 H 1.080086 3.717615 5.560851 1.801049 0.000000 16 H 2.698324 4.923015 6.002614 3.721511 2.080269 17 O 5.800517 5.471059 4.600226 6.452322 6.251198 18 S 4.707369 4.646551 4.439058 5.300774 5.130288 19 O 4.250326 3.916567 4.203947 4.581468 4.808793 16 17 18 19 16 H 0.000000 17 O 5.627191 0.000000 18 S 4.776569 1.407630 0.000000 19 O 5.039578 2.623911 1.406596 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2754613 0.6915219 0.6756804 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4452504027 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\E3x_IRC_vhp115.chk" B after Tr= 0.000446 0.000084 0.000502 Rot= 1.000000 -0.000055 -0.000023 0.000008 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132554991982E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.37D-03 Max=8.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.54D-07 Max=8.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.37D-08 Max=4.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.93D-09 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000141897 -0.000005742 0.000147287 2 6 0.000159007 0.000004870 0.000171977 3 6 0.000090855 0.000013585 0.000111373 4 6 0.000053059 0.000017297 0.000059919 5 6 0.000014199 0.000020747 0.000015742 6 6 0.000060483 0.000023950 0.000058849 7 1 0.000009708 -0.000000669 0.000009075 8 1 0.000018567 -0.000002247 0.000013545 9 1 0.000021708 -0.000006229 0.000017359 10 6 0.000071117 0.000014683 0.000087135 11 6 0.000058281 0.000021549 0.000060454 12 1 -0.000006524 0.000009787 -0.000001147 13 1 0.000002959 0.000004173 0.000002646 14 1 0.000002079 0.000004180 0.000002799 15 1 0.000006388 -0.000000743 0.000009319 16 1 -0.000003180 0.000001114 0.000006797 17 8 0.000095762 0.000018265 -0.000069786 18 16 -0.000438029 -0.000066302 -0.000435809 19 8 -0.000358337 -0.000072269 -0.000267533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000438029 RMS 0.000115541 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 23 Maximum DWI gradient std dev = 0.024623255 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 13.34077 # 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 -0.305804 -0.391916 2.000567 2 6 0 0.226715 0.785134 1.619373 3 6 0 1.324159 0.869151 0.640051 4 6 0 1.849910 -0.413239 0.099745 5 6 0 1.200338 -1.653784 0.558771 6 6 0 0.190559 -1.647505 1.449833 7 1 0 1.432191 3.003440 0.653381 8 1 0 -1.119824 -0.449161 2.723065 9 1 0 -0.134352 1.730134 2.026306 10 6 0 1.803748 2.067018 0.265386 11 6 0 2.872161 -0.470356 -0.770130 12 1 0 1.578602 -2.584138 0.133154 13 1 0 -0.287456 -2.565876 1.787254 14 1 0 3.257468 -1.396150 -1.172105 15 1 0 3.392811 0.399554 -1.142637 16 1 0 2.604784 2.195352 -0.447515 17 8 0 -2.804706 0.650157 -0.334620 18 16 0 -1.752562 0.363900 -1.224683 19 8 0 -1.241365 -0.756719 -1.903847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346972 0.000000 3 C 2.469428 1.473266 0.000000 4 C 2.874140 2.525892 1.487572 0.000000 5 C 2.437120 2.832162 2.527279 1.473635 0.000000 6 C 1.458145 2.438808 2.876518 2.469736 1.346732 7 H 4.045242 2.703183 2.137063 3.486359 4.663952 8 H 1.089912 2.134195 3.471303 3.962627 3.393882 9 H 2.129121 1.090407 2.188663 3.498997 3.922494 10 C 3.675244 2.442036 1.343601 2.486210 3.780813 11 C 4.216916 3.779467 2.485800 1.343482 2.441613 12 H 3.441520 3.922811 3.499556 2.188042 1.090776 13 H 2.184478 3.394382 3.963936 3.471292 2.134154 14 H 4.875577 4.662169 3.486142 2.136572 2.700758 15 H 4.917917 4.219187 2.770888 2.141188 3.452235 16 H 4.599846 3.451950 2.140470 2.770212 4.219115 17 O 3.575406 3.609130 4.247996 4.794261 4.706025 18 S 3.614777 3.490506 3.633005 3.916103 3.996421 19 O 4.031477 4.116509 3.961916 3.699775 3.582056 6 7 8 9 10 6 C 0.000000 7 H 4.879270 0.000000 8 H 2.185005 4.766217 0.000000 9 H 3.441850 2.441370 2.491176 0.000000 10 C 4.219357 1.079575 4.573687 2.640182 0.000000 11 C 3.674903 4.020841 5.304602 4.658469 2.941440 12 H 2.130163 5.613654 4.306654 5.013101 4.658479 13 H 1.088925 5.938025 2.459484 4.305379 5.305933 14 H 4.042731 5.101023 5.935472 5.613193 4.021594 15 H 4.600627 3.721550 6.002319 4.924786 2.699646 16 H 4.918939 1.799987 5.560462 3.720092 1.079980 17 O 4.175540 4.946250 3.660160 3.724395 4.858534 18 S 3.869691 4.542791 4.079969 3.879965 4.215241 19 O 3.753808 5.275046 4.638715 4.780796 4.685272 11 12 13 14 15 11 C 0.000000 12 H 2.637668 0.000000 13 H 4.573249 2.493703 0.000000 14 H 1.080343 2.435900 4.763671 0.000000 15 H 1.080083 3.717716 5.560791 1.801038 0.000000 16 H 2.698438 4.922779 6.002378 3.721547 2.080642 17 O 5.802761 5.467437 4.602365 6.452806 6.254990 18 S 4.721299 4.650947 4.449932 5.310456 5.146150 19 O 4.276495 3.929510 4.219860 4.602588 4.836526 16 17 18 19 16 H 0.000000 17 O 5.626985 0.000000 18 S 4.790060 1.407538 0.000000 19 O 5.062458 2.624082 1.406546 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2713491 0.6869720 0.6709476 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.0831704687 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\E3x_IRC_vhp115.chk" B after Tr= 0.000443 0.000097 0.000499 Rot= 1.000000 -0.000060 -0.000022 0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133133404703E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.92D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.38D-03 Max=8.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.77D-06 Max=3.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=8.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.94D-07 Max=2.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.34D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000130563 -0.000004818 0.000132832 2 6 0.000148226 0.000005515 0.000159470 3 6 0.000084212 0.000014061 0.000103991 4 6 0.000047402 0.000017564 0.000054479 5 6 0.000007324 0.000022462 0.000008856 6 6 0.000049868 0.000026772 0.000048767 7 1 0.000009446 -0.000000802 0.000008466 8 1 0.000017573 -0.000002306 0.000011852 9 1 0.000021034 -0.000007075 0.000015663 10 6 0.000067709 0.000015618 0.000082688 11 6 0.000054971 0.000021641 0.000057203 12 1 -0.000007271 0.000010936 -0.000001135 13 1 0.000002053 0.000004931 0.000001715 14 1 0.000001825 0.000004426 0.000002683 15 1 0.000005851 -0.000001353 0.000009324 16 1 -0.000003297 0.000001185 0.000006924 17 8 0.000093930 0.000016031 -0.000070666 18 16 -0.000387008 -0.000078823 -0.000386846 19 8 -0.000344412 -0.000065964 -0.000246267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000387008 RMS 0.000105591 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.026548891 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 13.64397 # 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 -0.296713 -0.391383 2.010564 2 6 0 0.237383 0.785599 1.631459 3 6 0 1.330561 0.870224 0.647438 4 6 0 1.853479 -0.411798 0.103515 5 6 0 1.200993 -1.652124 0.558940 6 6 0 0.193955 -1.646262 1.453091 7 1 0 1.439201 3.004441 0.662168 8 1 0 -1.107882 -0.449132 2.736173 9 1 0 -0.119646 1.730124 2.042995 10 6 0 1.808714 2.068282 0.271569 11 6 0 2.876170 -0.468773 -0.765850 12 1 0 1.575092 -2.581916 0.128460 13 1 0 -0.285963 -2.564496 1.788212 14 1 0 3.259562 -1.394276 -1.170304 15 1 0 3.399343 0.400976 -1.135174 16 1 0 2.606310 2.197073 -0.445084 17 8 0 -2.803112 0.652335 -0.335430 18 16 0 -1.761507 0.361467 -1.236195 19 8 0 -1.259786 -0.761588 -1.918316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346947 0.000000 3 C 2.469369 1.473260 0.000000 4 C 2.874122 2.525894 1.487574 0.000000 5 C 2.437172 2.832196 2.527223 1.473621 0.000000 6 C 1.458168 2.438780 2.876395 2.469671 1.346725 7 H 4.045144 2.703175 2.137032 3.486318 4.663797 8 H 1.089881 2.134173 3.471242 3.962568 3.393883 9 H 2.129130 1.090394 2.188631 3.498948 3.922513 10 C 3.675171 2.442060 1.343597 2.486171 3.780652 11 C 4.216829 3.779383 2.485800 1.343480 2.441640 12 H 3.441570 3.922834 3.499486 2.188043 1.090769 13 H 2.184486 3.394348 3.963813 3.471242 2.134144 14 H 4.875531 4.662113 3.486142 2.136574 2.700829 15 H 4.917757 4.219026 2.770877 2.141180 3.452244 16 H 4.599767 3.451971 2.140484 2.770185 4.218921 17 O 3.588185 3.623676 4.254498 4.796759 4.705666 18 S 3.640583 3.521206 3.656199 3.932034 4.006678 19 O 4.062100 4.151651 3.994471 3.728615 3.603510 6 7 8 9 10 6 C 0.000000 7 H 4.879061 0.000000 8 H 2.184995 4.766162 0.000000 9 H 3.441847 2.441429 2.491237 0.000000 10 C 4.219157 1.079584 4.573640 2.640242 0.000000 11 C 3.674841 4.020862 5.304453 4.658290 2.941487 12 H 2.130173 5.613439 4.306656 5.013110 4.658262 13 H 1.088936 5.937780 2.459461 4.305384 5.305706 14 H 4.042728 5.101017 5.935355 5.613039 4.021599 15 H 4.600523 3.721643 6.002091 4.924497 2.699802 16 H 4.918714 1.799998 5.560398 3.720137 1.079971 17 O 4.179087 4.952255 3.677198 3.744267 4.862335 18 S 3.884208 4.564387 4.106581 3.914336 4.234744 19 O 3.776559 5.303434 4.667438 4.816693 4.713752 11 12 13 14 15 11 C 0.000000 12 H 2.637796 0.000000 13 H 4.573223 2.493713 0.000000 14 H 1.080337 2.436128 4.763715 0.000000 15 H 1.080081 3.717837 5.560728 1.801028 0.000000 16 H 2.698601 4.922510 6.002116 3.721621 2.081127 17 O 5.804859 5.462989 4.603683 6.453034 6.258852 18 S 4.734826 4.653889 4.459320 5.319597 5.161991 19 O 4.303493 3.942007 4.235228 4.624318 4.865425 16 17 18 19 16 H 0.000000 17 O 5.626730 0.000000 18 S 4.803450 1.407452 0.000000 19 O 5.086333 2.624225 1.406508 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2674530 0.6825049 0.6662955 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.7275911118 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\E3x_IRC_vhp115.chk" B after Tr= 0.000440 0.000111 0.000496 Rot= 1.000000 -0.000064 -0.000020 0.000011 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133665843565E-01 A.U. after 14 cycles NFock= 13 Conv=0.18D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=8.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=3.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.46D-07 Max=8.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.92D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.38D-08 Max=4.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000119402 -0.000004030 0.000118432 2 6 0.000137209 0.000005821 0.000146903 3 6 0.000077874 0.000014232 0.000096681 4 6 0.000042329 0.000017568 0.000049385 5 6 0.000001835 0.000023966 0.000002888 6 6 0.000040176 0.000029238 0.000039624 7 1 0.000009183 -0.000000953 0.000007875 8 1 0.000016496 -0.000002367 0.000010196 9 1 0.000020251 -0.000007922 0.000013929 10 6 0.000064554 0.000016361 0.000078405 11 6 0.000051842 0.000021597 0.000053969 12 1 -0.000007808 0.000012010 -0.000001021 13 1 0.000001288 0.000005694 0.000000878 14 1 0.000001608 0.000004657 0.000002579 15 1 0.000005255 -0.000002013 0.000009302 16 1 -0.000003285 0.000001258 0.000007003 17 8 0.000090726 0.000014037 -0.000070649 18 16 -0.000337489 -0.000091449 -0.000342022 19 8 -0.000331445 -0.000057705 -0.000224356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342022 RMS 0.000096245 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 7 Maximum DWI gradient std dev = 0.028857483 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 13.94717 # 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 -0.287779 -0.390710 2.020328 2 6 0 0.248117 0.786174 1.643546 3 6 0 1.337036 0.871437 0.654877 4 6 0 1.856986 -0.410199 0.107206 5 6 0 1.201262 -1.650242 0.558690 6 6 0 0.196929 -1.644809 1.455871 7 1 0 1.446490 3.005571 0.671259 8 1 0 -1.096085 -0.448986 2.749040 9 1 0 -0.104668 1.730177 2.059881 10 6 0 1.813868 2.069688 0.277962 11 6 0 2.880278 -0.467072 -0.761453 12 1 0 1.571004 -2.579418 0.123164 13 1 0 -0.285116 -2.562863 1.788462 14 1 0 3.261661 -1.392270 -1.168482 15 1 0 3.406221 0.402466 -1.127321 16 1 0 2.608020 2.198953 -0.442407 17 8 0 -2.801341 0.654563 -0.336440 18 16 0 -1.769982 0.358669 -1.247181 19 8 0 -1.278859 -0.766787 -1.932992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346924 0.000000 3 C 2.469312 1.473256 0.000000 4 C 2.874097 2.525888 1.487576 0.000000 5 C 2.437223 2.832229 2.527163 1.473607 0.000000 6 C 1.458190 2.438754 2.876271 2.469605 1.346718 7 H 4.045046 2.703176 2.137001 3.486279 4.663625 8 H 1.089851 2.134155 3.471184 3.962502 3.393885 9 H 2.129144 1.090382 2.188603 3.498891 3.922533 10 C 3.675094 2.442090 1.343591 2.486133 3.780473 11 C 4.216720 3.779275 2.485798 1.343477 2.441672 12 H 3.441621 3.922857 3.499409 2.188048 1.090761 13 H 2.184495 3.394317 3.963687 3.471194 2.134136 14 H 4.875465 4.662035 3.486142 2.136576 2.700910 15 H 4.917566 4.218833 2.770864 2.141170 3.452257 16 H 4.599681 3.451997 2.140497 2.770162 4.218704 17 O 3.600686 3.638250 4.260975 4.799015 4.704701 18 S 3.665393 3.551308 3.678902 3.947204 4.015618 19 O 4.092972 4.187478 4.027872 3.758070 3.624911 6 7 8 9 10 6 C 0.000000 7 H 4.878837 0.000000 8 H 2.184985 4.766112 0.000000 9 H 3.441848 2.441514 2.491305 0.000000 10 C 4.218940 1.079595 4.573595 2.640318 0.000000 11 C 3.674773 4.020902 5.304277 4.658082 2.941558 12 H 2.130185 5.613200 4.306661 5.013119 4.658019 13 H 1.088948 5.937512 2.459442 4.305395 5.305457 14 H 4.042721 5.101029 5.935209 5.612858 4.021624 15 H 4.600410 3.721772 6.001825 4.924166 2.700007 16 H 4.918468 1.800010 5.560333 3.720197 1.079962 17 O 4.181998 4.958504 3.694037 3.764484 4.866233 18 S 3.897326 4.586086 4.132339 3.948539 4.254131 19 O 3.799114 5.332948 4.696364 4.853513 4.743298 11 12 13 14 15 11 C 0.000000 12 H 2.637945 0.000000 13 H 4.573197 2.493727 0.000000 14 H 1.080332 2.436389 4.763763 0.000000 15 H 1.080079 3.717979 5.560659 1.801018 0.000000 16 H 2.698815 4.922205 6.001825 3.721735 2.081729 17 O 5.806848 5.457771 4.604174 6.453046 6.262816 18 S 4.747915 4.655361 4.467136 5.328171 5.177776 19 O 4.331369 3.954128 4.250016 4.646722 4.895532 16 17 18 19 16 H 0.000000 17 O 5.626504 0.000000 18 S 4.816763 1.407374 0.000000 19 O 5.111290 2.624341 1.406482 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2637944 0.6781205 0.6617283 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.3789037498 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\E3x_IRC_vhp115.chk" B after Tr= 0.000437 0.000124 0.000491 Rot= 1.000000 -0.000068 -0.000018 0.000013 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.134154675710E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.40D-03 Max=8.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.12D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.71D-06 Max=3.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.41D-07 Max=8.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.90D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.42D-08 Max=4.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000108568 -0.000003314 0.000104307 2 6 0.000126158 0.000005785 0.000134539 3 6 0.000071881 0.000014127 0.000089532 4 6 0.000037805 0.000017307 0.000044628 5 6 -0.000002412 0.000025280 -0.000002273 6 6 0.000031370 0.000031350 0.000031380 7 1 0.000008913 -0.000001123 0.000007293 8 1 0.000015350 -0.000002421 0.000008610 9 1 0.000019384 -0.000008764 0.000012201 10 6 0.000061676 0.000016921 0.000074328 11 6 0.000048863 0.000021430 0.000050769 12 1 -0.000008146 0.000012997 -0.000000827 13 1 0.000000661 0.000006461 0.000000133 14 1 0.000001430 0.000004877 0.000002480 15 1 0.000004597 -0.000002713 0.000009255 16 1 -0.000003149 0.000001334 0.000007038 17 8 0.000086507 0.000012254 -0.000069822 18 16 -0.000290295 -0.000104239 -0.000301928 19 8 -0.000319161 -0.000047548 -0.000201643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319161 RMS 0.000087619 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 17 Maximum DWI gradient std dev = 0.031803358 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 14.25036 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.279047 -0.389896 2.029796 2 6 0 0.258882 0.786858 1.655584 3 6 0 1.343591 0.872793 0.662358 4 6 0 1.860445 -0.408437 0.110815 5 6 0 1.201165 -1.648130 0.558023 6 6 0 0.199467 -1.643139 1.458141 7 1 0 1.454082 3.006826 0.680670 8 1 0 -1.084507 -0.448726 2.761565 9 1 0 -0.089476 1.730290 2.076887 10 6 0 1.819240 2.071236 0.284587 11 6 0 2.884496 -0.465251 -0.756945 12 1 0 1.566385 -2.576634 0.117294 13 1 0 -0.284928 -2.560967 1.787971 14 1 0 3.263783 -1.390130 -1.166637 15 1 0 3.413445 0.404020 -1.119089 16 1 0 2.609978 2.200993 -0.439426 17 8 0 -2.799415 0.656848 -0.337650 18 16 0 -1.777959 0.355495 -1.257605 19 8 0 -1.298605 -0.772313 -1.947833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346904 0.000000 3 C 2.469255 1.473253 0.000000 4 C 2.874066 2.525875 1.487578 0.000000 5 C 2.437273 2.832261 2.527098 1.473596 0.000000 6 C 1.458213 2.438729 2.876144 2.469539 1.346713 7 H 4.044947 2.703187 2.136970 3.486243 4.663435 8 H 1.089822 2.134141 3.471130 3.962428 3.393886 9 H 2.129164 1.090373 2.188578 3.498825 3.922553 10 C 3.675014 2.442125 1.343584 2.486096 3.780274 11 C 4.216588 3.779143 2.485794 1.343472 2.441710 12 H 3.441672 3.922878 3.499325 2.188056 1.090755 13 H 2.184506 3.394287 3.963557 3.471147 2.134131 14 H 4.875377 4.661935 3.486142 2.136578 2.701002 15 H 4.917344 4.218607 2.770848 2.141159 3.452276 16 H 4.599590 3.452028 2.140509 2.770143 4.218460 17 O 3.612856 3.652816 4.267452 4.801068 4.703169 18 S 3.689085 3.580707 3.701071 3.961584 4.023208 19 O 4.123988 4.223907 4.062102 3.788144 3.646262 6 7 8 9 10 6 C 0.000000 7 H 4.878596 0.000000 8 H 2.184977 4.766067 0.000000 9 H 3.441853 2.441626 2.491381 0.000000 10 C 4.218705 1.079607 4.573552 2.640412 0.000000 11 C 3.674698 4.020963 5.304071 4.657844 2.941654 12 H 2.130199 5.612934 4.306667 5.013129 4.657748 13 H 1.088960 5.937221 2.459425 4.305410 5.305185 14 H 4.042710 5.101057 5.935035 5.612648 4.021668 15 H 4.600286 3.721940 6.001518 4.923790 2.700261 16 H 4.918198 1.800022 5.560267 3.720275 1.079953 17 O 4.184269 4.965039 3.710571 3.784975 4.870282 18 S 3.908968 4.607880 4.157087 3.982445 4.273402 19 O 3.821416 5.363600 4.725355 4.891154 4.773932 11 12 13 14 15 11 C 0.000000 12 H 2.638114 0.000000 13 H 4.573169 2.493745 0.000000 14 H 1.080327 2.436685 4.763813 0.000000 15 H 1.080077 3.718141 5.560585 1.801009 0.000000 16 H 2.699081 4.921863 6.001503 3.721889 2.082454 17 O 5.808766 5.451843 4.603830 6.452884 6.266913 18 S 4.760543 4.655358 4.473301 5.336164 5.193478 19 O 4.360142 3.965916 4.264160 4.669834 4.926864 16 17 18 19 16 H 0.000000 17 O 5.626391 0.000000 18 S 4.830038 1.407304 0.000000 19 O 5.137398 2.624428 1.406466 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2603953 0.6738194 0.6572502 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.0376058084 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\E3x_IRC_vhp115.chk" B after Tr= 0.000434 0.000137 0.000485 Rot= 1.000000 -0.000072 -0.000015 0.000014 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.134602496744E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.40D-03 Max=9.01D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.68D-06 Max=3.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.35D-07 Max=8.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.46D-08 Max=5.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.07D-09 Max=1.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098204 -0.000002623 0.000090659 2 6 0.000115198 0.000005415 0.000122570 3 6 0.000066294 0.000013764 0.000082613 4 6 0.000033781 0.000016817 0.000040199 5 6 -0.000005542 0.000026418 -0.000006737 6 6 0.000023441 0.000033112 0.000024047 7 1 0.000008648 -0.000001313 0.000006740 8 1 0.000014156 -0.000002463 0.000007129 9 1 0.000018447 -0.000009583 0.000010513 10 6 0.000059062 0.000017297 0.000070486 11 6 0.000046026 0.000021151 0.000047620 12 1 -0.000008309 0.000013881 -0.000000591 13 1 0.000000168 0.000007232 -0.000000531 14 1 0.000001278 0.000005084 0.000002387 15 1 0.000003891 -0.000003450 0.000009191 16 1 -0.000002895 0.000001412 0.000007014 17 8 0.000081637 0.000010629 -0.000068316 18 16 -0.000246243 -0.000117059 -0.000266856 19 8 -0.000307240 -0.000035721 -0.000178141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307240 RMS 0.000079810 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 27 Maximum DWI gradient std dev = 0.035692955 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 = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 14.55355 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001412 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.006441 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01990 -14.55355 2 -0.01986 -14.25036 3 -0.01981 -13.94717 4 -0.01975 -13.64397 5 -0.01970 -13.34077 6 -0.01963 -13.03757 7 -0.01957 -12.73436 8 -0.01949 -12.43116 9 -0.01942 -12.12795 10 -0.01933 -11.82474 11 -0.01924 -11.52153 12 -0.01915 -11.21832 13 -0.01905 -10.91512 14 -0.01894 -10.61192 15 -0.01883 -10.30872 16 -0.01871 -10.00552 17 -0.01858 -9.70231 18 -0.01844 -9.39911 19 -0.01829 -9.09590 20 -0.01812 -8.79269 21 -0.01795 -8.48948 22 -0.01775 -8.18626 23 -0.01754 -7.88304 24 -0.01732 -7.57982 25 -0.01707 -7.27661 26 -0.01680 -6.97340 27 -0.01650 -6.67019 28 -0.01618 -6.36699 29 -0.01582 -6.06379 30 -0.01544 -5.76060 31 -0.01501 -5.45741 32 -0.01455 -5.15422 33 -0.01404 -4.85102 34 -0.01349 -4.54782 35 -0.01288 -4.24462 36 -0.01222 -3.94141 37 -0.01150 -3.63819 38 -0.01071 -3.33497 39 -0.00985 -3.03175 40 -0.00891 -2.72852 41 -0.00791 -2.42530 42 -0.00683 -2.12209 43 -0.00569 -1.81888 44 -0.00451 -1.51569 45 -0.00330 -1.21252 46 -0.00213 -0.90936 47 -0.00109 -0.60622 48 -0.00031 -0.30311 49 0.00000 0.00000 50 -0.00040 0.30318 51 -0.00176 0.60633 52 -0.00421 0.90951 53 -0.00771 1.21271 54 -0.01202 1.51591 55 -0.01678 1.81908 56 -0.02156 2.12220 57 -0.02596 2.42514 58 -0.02969 2.72770 59 -0.03265 3.02980 60 -0.03490 3.33182 61 -0.03654 3.63355 62 -0.03770 3.93474 63 -0.03853 4.23636 64 -0.03913 4.53841 65 -0.03957 4.84028 66 -0.03989 5.14195 67 -0.04011 5.44383 68 -0.04028 5.74614 69 -0.04040 6.04883 70 -0.04048 6.35144 71 -0.04052 6.65040 -------------------------------------------------------------------------- Total number of points: 70 Total number of gradient calculations: 71 Total number of Hessian calculations: 71 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.279047 -0.389896 2.029796 2 6 0 0.258882 0.786858 1.655584 3 6 0 1.343591 0.872793 0.662358 4 6 0 1.860445 -0.408437 0.110815 5 6 0 1.201165 -1.648130 0.558023 6 6 0 0.199467 -1.643139 1.458141 7 1 0 1.454082 3.006826 0.680670 8 1 0 -1.084507 -0.448726 2.761565 9 1 0 -0.089476 1.730290 2.076887 10 6 0 1.819240 2.071236 0.284587 11 6 0 2.884496 -0.465251 -0.756945 12 1 0 1.566385 -2.576634 0.117294 13 1 0 -0.284928 -2.560967 1.787971 14 1 0 3.263783 -1.390130 -1.166637 15 1 0 3.413445 0.404020 -1.119089 16 1 0 2.609978 2.200993 -0.439426 17 8 0 -2.799415 0.656848 -0.337650 18 16 0 -1.777959 0.355495 -1.257605 19 8 0 -1.298605 -0.772313 -1.947833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346904 0.000000 3 C 2.469255 1.473253 0.000000 4 C 2.874066 2.525875 1.487578 0.000000 5 C 2.437273 2.832261 2.527098 1.473596 0.000000 6 C 1.458213 2.438729 2.876144 2.469539 1.346713 7 H 4.044947 2.703187 2.136970 3.486243 4.663435 8 H 1.089822 2.134141 3.471130 3.962428 3.393886 9 H 2.129164 1.090373 2.188578 3.498825 3.922553 10 C 3.675014 2.442125 1.343584 2.486096 3.780274 11 C 4.216588 3.779143 2.485794 1.343472 2.441710 12 H 3.441672 3.922878 3.499325 2.188056 1.090755 13 H 2.184506 3.394287 3.963557 3.471147 2.134131 14 H 4.875377 4.661935 3.486142 2.136578 2.701002 15 H 4.917344 4.218607 2.770848 2.141159 3.452276 16 H 4.599590 3.452028 2.140509 2.770143 4.218460 17 O 3.612856 3.652816 4.267452 4.801068 4.703169 18 S 3.689085 3.580707 3.701071 3.961584 4.023208 19 O 4.123988 4.223907 4.062102 3.788144 3.646262 6 7 8 9 10 6 C 0.000000 7 H 4.878596 0.000000 8 H 2.184977 4.766067 0.000000 9 H 3.441853 2.441626 2.491381 0.000000 10 C 4.218705 1.079607 4.573552 2.640412 0.000000 11 C 3.674698 4.020963 5.304071 4.657844 2.941654 12 H 2.130199 5.612934 4.306667 5.013129 4.657748 13 H 1.088960 5.937221 2.459425 4.305410 5.305185 14 H 4.042710 5.101057 5.935035 5.612648 4.021668 15 H 4.600286 3.721940 6.001518 4.923790 2.700261 16 H 4.918198 1.800022 5.560267 3.720275 1.079953 17 O 4.184269 4.965039 3.710571 3.784975 4.870282 18 S 3.908968 4.607880 4.157087 3.982445 4.273402 19 O 3.821416 5.363600 4.725355 4.891154 4.773932 11 12 13 14 15 11 C 0.000000 12 H 2.638114 0.000000 13 H 4.573169 2.493745 0.000000 14 H 1.080327 2.436685 4.763813 0.000000 15 H 1.080077 3.718141 5.560585 1.801009 0.000000 16 H 2.699081 4.921863 6.001503 3.721889 2.082454 17 O 5.808766 5.451843 4.603830 6.452884 6.266913 18 S 4.760543 4.655358 4.473301 5.336164 5.193478 19 O 4.360142 3.965916 4.264160 4.669834 4.926864 16 17 18 19 16 H 0.000000 17 O 5.626391 0.000000 18 S 4.830038 1.407304 0.000000 19 O 5.137398 2.624428 1.406466 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2603953 0.6738194 0.6572502 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18884 -1.11973 -1.09049 -1.01346 -0.99074 Alpha occ. eigenvalues -- -0.90318 -0.83660 -0.76762 -0.73715 -0.72025 Alpha occ. eigenvalues -- -0.62863 -0.60611 -0.59247 -0.56129 -0.54565 Alpha occ. eigenvalues -- -0.54187 -0.52769 -0.52470 -0.50759 -0.49317 Alpha occ. eigenvalues -- -0.48729 -0.44878 -0.44159 -0.44084 -0.42703 Alpha occ. eigenvalues -- -0.40069 -0.39917 -0.35310 -0.32000 Alpha virt. eigenvalues -- -0.02936 -0.01482 0.01537 0.03740 0.03806 Alpha virt. eigenvalues -- 0.09356 0.11128 0.13932 0.14223 0.15312 Alpha virt. eigenvalues -- 0.16726 0.18847 0.19631 0.19862 0.21132 Alpha virt. eigenvalues -- 0.21418 0.21685 0.21928 0.22221 0.22447 Alpha virt. eigenvalues -- 0.22651 0.22769 0.23795 0.30413 0.31210 Alpha virt. eigenvalues -- 0.31546 0.32683 0.35317 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.122176 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.195165 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.939057 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.954157 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150292 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.157362 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.842379 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849236 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844236 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.374975 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.349394 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846345 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.848654 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841783 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843014 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840903 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.576791 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.855457 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.568623 Mulliken charges: 1 1 C -0.122176 2 C -0.195165 3 C 0.060943 4 C 0.045843 5 C -0.150292 6 C -0.157362 7 H 0.157621 8 H 0.150764 9 H 0.155764 10 C -0.374975 11 C -0.349394 12 H 0.153655 13 H 0.151346 14 H 0.158217 15 H 0.156986 16 H 0.159097 17 O -0.576791 18 S 1.144543 19 O -0.568623 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028588 2 C -0.039400 3 C 0.060943 4 C 0.045843 5 C 0.003363 6 C -0.006016 10 C -0.058257 11 C -0.034192 17 O -0.576791 18 S 1.144543 19 O -0.568623 APT charges: 1 1 C -0.122176 2 C -0.195165 3 C 0.060943 4 C 0.045843 5 C -0.150292 6 C -0.157362 7 H 0.157621 8 H 0.150764 9 H 0.155764 10 C -0.374975 11 C -0.349394 12 H 0.153655 13 H 0.151346 14 H 0.158217 15 H 0.156986 16 H 0.159097 17 O -0.576791 18 S 1.144543 19 O -0.568623 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.028588 2 C -0.039400 3 C 0.060943 4 C 0.045843 5 C 0.003363 6 C -0.006016 10 C -0.058257 11 C -0.034192 17 O -0.576791 18 S 1.144543 19 O -0.568623 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0533 Y= 0.8411 Z= -0.3468 Tot= 1.3918 N-N= 3.270376058084D+02 E-N=-5.827072221702D+02 KE=-3.416342571733D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.867 -4.338 93.123 -49.889 11.140 61.110 This type of calculation cannot be archived. I DO NOT KNOW WHAT I MAY APPEAR TO THE WORLD; BUT TO MYSELF I SEEM TO HAVE BEEN ONLY LIKE A BOY PLAYING ON THE SEASHORE, AND DIVERTING MYSELF IN NOW AND THEN FINDING A SMOOTHER PEBBLE OR A PRETTIER SHELL THAN ORDINARY, WHILST THE GREAT OCEAN OF TRUTH LAY ALL UNDISCOVERED BEFORE ME. -- NEWTON (1642-1726) Job cpu time: 0 days 0 hours 3 minutes 19.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 16 20:42:41 2017.