Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4440. 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 20-Nov-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_exo_split_TSPM6_IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=100,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=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=100,44=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=100,44=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 -0.3096 0.13932 0. C -0.25582 1.5195 -0.12853 C -1.43032 0.03155 -2.12184 C -0.92146 -0.63308 -1.00861 H 0.2203 -0.36215 0.81041 H -0.858 -1.71543 -0.98582 H -1.72287 -0.51766 -3.01884 H 0.29515 2.12079 0.5953 O 0.26852 0.6077 -2.80089 O 1.35791 2.93347 -2.21705 S 1.0939 1.5453 -2.02316 C -1.94544 1.41952 -1.97558 C -1.30155 2.22328 -0.90297 C -1.64152 3.49115 -0.62683 H -1.17151 4.07513 0.15068 H -2.4042 4.03675 -1.16177 C -2.9303 1.87059 -2.76434 H -3.3493 2.8645 -2.68464 H -3.38624 1.28014 -3.54616 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 = 100 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 -0.309598 0.139319 0.000000 2 6 0 -0.255817 1.519498 -0.128530 3 6 0 -1.430316 0.031549 -2.121844 4 6 0 -0.921459 -0.633081 -1.008611 5 1 0 0.220296 -0.362146 0.810412 6 1 0 -0.858005 -1.715428 -0.985816 7 1 0 -1.722875 -0.517658 -3.018842 8 1 0 0.295154 2.120790 0.595300 9 8 0 0.268524 0.607699 -2.800888 10 8 0 1.357910 2.933468 -2.217045 11 16 0 1.093897 1.545298 -2.023163 12 6 0 -1.945438 1.419516 -1.975575 13 6 0 -1.301554 2.223284 -0.902965 14 6 0 -1.641518 3.491146 -0.626834 15 1 0 -1.171508 4.075130 0.150682 16 1 0 -2.404205 4.036752 -1.161774 17 6 0 -2.930300 1.870590 -2.764336 18 1 0 -3.349299 2.864502 -2.684638 19 1 0 -3.386237 1.280145 -3.546155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387194 0.000000 3 C 2.402050 2.750771 0.000000 4 C 1.410061 2.418929 1.392823 0.000000 5 H 1.090423 2.156126 3.387867 2.164684 0.000000 6 H 2.170868 3.400341 2.161025 1.084445 2.494101 7 H 3.397407 3.828337 1.091707 2.167168 4.296892 8 H 2.155536 1.090436 3.837323 3.411229 2.493361 9 O 2.898030 2.871900 1.918100 2.483516 3.739574 10 O 3.937403 2.994215 4.025469 4.401830 4.617438 11 S 2.835448 2.326377 2.944966 3.136289 3.525715 12 C 2.866666 2.505273 1.487682 2.489319 3.953030 13 C 2.478353 1.479402 2.511165 2.883480 3.454871 14 C 3.660830 2.460868 3.774715 4.203985 4.514409 15 H 4.031898 2.729048 4.645633 4.855279 4.696997 16 H 4.574613 3.466948 4.232239 4.901973 5.488882 17 C 4.184129 3.771419 2.458622 3.658740 5.262147 18 H 4.886071 4.232299 3.467687 4.575649 5.947154 19 H 4.831398 4.640795 2.722734 4.021777 5.889302 6 7 8 9 10 6 H 0.000000 7 H 2.513135 0.000000 8 H 4.306538 4.908755 0.000000 9 O 3.156022 2.297739 3.718097 0.000000 10 O 5.295133 4.695145 3.114351 2.633787 0.000000 11 S 3.939333 3.630615 2.797415 1.471458 1.426292 12 C 3.462659 2.211466 3.481585 2.498363 3.641767 13 C 3.964474 3.488153 2.191981 2.945738 3.050232 14 C 5.277421 4.668922 2.668742 4.085222 3.440399 15 H 5.909355 5.607458 2.483592 4.775828 3.647942 16 H 5.958966 4.965437 3.747634 4.646351 4.060091 17 C 4.507446 2.688192 4.664044 3.439288 4.451739 18 H 5.483457 3.767752 4.959147 4.265597 4.730879 19 H 4.681960 2.505380 5.604549 3.790103 5.196820 11 12 13 14 15 11 S 0.000000 12 C 3.042309 0.000000 13 C 2.729962 1.486984 0.000000 14 C 3.635733 2.490606 1.341379 0.000000 15 H 4.032085 3.488871 2.134577 1.080036 0.000000 16 H 4.380189 2.778968 2.138104 1.079601 1.800987 17 C 4.104792 1.339987 2.498381 2.975916 4.055943 18 H 4.681863 2.135786 2.789046 2.746590 3.774577 19 H 4.739347 2.135895 3.495979 4.056477 5.136494 16 17 18 19 16 H 0.000000 17 C 2.745403 0.000000 18 H 2.141609 1.081560 0.000000 19 H 3.774724 1.080622 1.803819 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2952575 1.1017356 0.9365957 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5551537808 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.953542390579E-02 A.U. after 22 cycles NFock= 21 Conv=0.32D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=9.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.45D-04 Max=4.75D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=1.13D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.31D-05 Max=2.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.40D-06 Max=9.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.55D-06 Max=3.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.70D-07 Max=6.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=1.72D-07 Max=1.73D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=2.81D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=6.10D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16843 -1.10720 -1.07134 -1.01435 -0.99005 Alpha occ. eigenvalues -- -0.89902 -0.84808 -0.77211 -0.74854 -0.71658 Alpha occ. eigenvalues -- -0.63357 -0.60731 -0.60119 -0.58671 -0.54654 Alpha occ. eigenvalues -- -0.53932 -0.52507 -0.51868 -0.51033 -0.49098 Alpha occ. eigenvalues -- -0.47189 -0.45400 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40267 -0.36913 -0.35011 -0.30769 Alpha virt. eigenvalues -- -0.03076 -0.01505 0.02235 0.02840 0.04470 Alpha virt. eigenvalues -- 0.08419 0.10159 0.13395 0.13874 0.15208 Alpha virt. eigenvalues -- 0.16634 0.17307 0.18842 0.19594 0.20804 Alpha virt. eigenvalues -- 0.20988 0.21170 0.21470 0.21974 0.22279 Alpha virt. eigenvalues -- 0.22701 0.22842 0.23895 0.27507 0.28506 Alpha virt. eigenvalues -- 0.29045 0.29774 0.32662 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.005668 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.345729 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.877398 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.339759 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.863394 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.833286 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856830 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.832243 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.610799 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.612369 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.830036 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.021815 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.930475 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.357994 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838987 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841049 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.319889 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838879 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O 0.000000 10 O 0.000000 11 S 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.843401 Mulliken charges: 1 1 C -0.005668 2 C -0.345729 3 C 0.122602 4 C -0.339759 5 H 0.136606 6 H 0.166714 7 H 0.143170 8 H 0.167757 9 O -0.610799 10 O -0.612369 11 S 1.169964 12 C -0.021815 13 C 0.069525 14 C -0.357994 15 H 0.161013 16 H 0.158951 17 C -0.319889 18 H 0.161121 19 H 0.156599 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130938 2 C -0.177972 3 C 0.265772 4 C -0.173045 9 O -0.610799 10 O -0.612369 11 S 1.169964 12 C -0.021815 13 C 0.069525 14 C -0.038031 17 C -0.002169 APT charges: 1 1 C -0.005668 2 C -0.345729 3 C 0.122602 4 C -0.339759 5 H 0.136606 6 H 0.166714 7 H 0.143170 8 H 0.167757 9 O -0.610799 10 O -0.612369 11 S 1.169964 12 C -0.021815 13 C 0.069525 14 C -0.357994 15 H 0.161013 16 H 0.158951 17 C -0.319889 18 H 0.161121 19 H 0.156599 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.130938 2 C -0.177972 3 C 0.265772 4 C -0.173045 9 O -0.610799 10 O -0.612369 11 S 1.169964 12 C -0.021815 13 C 0.069525 14 C -0.038031 17 C -0.002169 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6147 Y= -1.0767 Z= 1.4830 Tot= 1.9330 N-N= 3.495551537808D+02 E-N=-6.274441639910D+02 KE=-3.453937382906D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 69.720 17.918 123.294 17.799 5.507 75.232 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023454 0.000005423 -0.000016134 2 6 -0.000031444 0.000006937 0.000025076 3 6 -0.000069311 -0.000023042 0.000044731 4 6 0.000024547 -0.000001449 -0.000032865 5 1 -0.000001697 -0.000000770 -0.000000294 6 1 -0.000006884 -0.000000517 0.000004953 7 1 0.000011407 0.000006594 -0.000009571 8 1 0.000005888 0.000000396 -0.000001024 9 8 0.000024633 0.000004106 0.000008465 10 8 0.000002573 -0.000000971 -0.000001880 11 16 0.000016209 -0.000009438 -0.000005286 12 6 0.000014051 0.000012839 -0.000015223 13 6 -0.000003438 0.000006755 -0.000014429 14 6 -0.000004172 -0.000002854 0.000007556 15 1 -0.000000168 0.000000154 -0.000000395 16 1 0.000001205 0.000001132 -0.000001672 17 6 -0.000007508 -0.000005403 0.000008959 18 1 -0.000000150 -0.000000104 -0.000000543 19 1 0.000000804 0.000000212 -0.000000426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069311 RMS 0.000015730 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3052 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.169500 -1.277480 1.604780 2 6 0 0.209358 0.096369 1.488914 3 6 0 -0.976185 -1.398753 -0.506690 4 6 0 -0.447234 -2.054550 0.590098 5 1 0 0.709848 -1.785840 2.404105 6 1 0 -0.365188 -3.136259 0.612541 7 1 0 -1.261060 -1.942269 -1.408992 8 1 0 0.767479 0.701238 2.204453 9 8 0 0.765752 -0.805781 -1.206005 10 8 0 1.838256 1.513521 -0.614474 11 16 0 1.575581 0.125837 -0.427630 12 6 0 -1.468518 -0.002832 -0.372216 13 6 0 -0.824082 0.801926 0.699450 14 6 0 -1.162877 2.070561 0.974434 15 1 0 -0.694242 2.654345 1.753031 16 1 0 -1.923518 2.616992 0.437074 17 6 0 -2.451354 0.451234 -1.162561 18 1 0 -2.865298 1.447327 -1.087173 19 1 0 -2.909948 -0.139999 -1.942221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379302 0.000000 3 C 2.405329 2.761039 0.000000 4 C 1.419077 2.421866 1.383040 0.000000 5 H 1.090562 2.151923 3.386041 2.168333 0.000000 6 H 2.173819 3.398237 2.155208 1.085048 2.487777 7 H 3.401657 3.836148 1.091198 2.161314 4.295190 8 H 2.152327 1.090579 3.847158 3.417022 2.495744 9 O 2.911791 2.895866 1.968503 2.501348 3.741194 10 O 3.936944 3.014278 4.051425 4.405178 4.612040 11 S 2.842016 2.353842 2.973573 3.143508 3.524589 12 C 2.866417 2.507771 1.486295 2.485682 3.953778 13 C 2.476037 1.479549 2.514140 2.883302 3.457647 14 C 3.658134 2.458690 3.776867 4.204331 4.519169 15 H 4.028310 2.725710 4.649025 4.856657 4.702192 16 H 4.572874 3.465411 4.232533 4.901646 5.494430 17 C 4.185153 3.773015 2.455350 3.656127 5.264865 18 H 4.886838 4.232591 3.464950 4.574211 5.951812 19 H 4.833020 4.643128 2.717472 4.017848 5.890864 6 7 8 9 10 6 H 0.000000 7 H 2.512926 0.000000 8 H 4.306217 4.915291 0.000000 9 O 3.165006 2.332547 3.728584 0.000000 10 O 5.289725 4.709512 3.122934 2.622850 0.000000 11 S 3.935710 3.645088 2.812824 1.459316 1.424632 12 C 3.464888 2.208927 3.483479 2.516326 3.645926 13 C 3.965784 3.488135 2.192770 2.956866 3.053000 14 C 5.279986 4.668315 2.667259 4.092343 3.441180 15 H 5.911014 5.607899 2.480935 4.781208 3.649672 16 H 5.963143 4.963231 3.746360 4.652661 4.058860 17 C 4.513666 2.684471 4.664780 3.454237 4.453045 18 H 5.490796 3.763841 4.958682 4.274943 4.727711 19 H 4.688304 2.500269 5.605895 3.807368 5.200239 11 12 13 14 15 11 S 0.000000 12 C 3.047322 0.000000 13 C 2.736017 1.487078 0.000000 14 C 3.639627 2.491152 1.341578 0.000000 15 H 4.037417 3.489523 2.135028 1.080109 0.000000 16 H 4.381468 2.779469 2.138238 1.079777 1.801183 17 C 4.106363 1.340443 2.497616 2.974750 4.054851 18 H 4.680036 2.136613 2.788391 2.745338 3.773213 19 H 4.741796 2.135755 3.495209 4.055331 5.135426 16 17 18 19 16 H 0.000000 17 C 2.743710 0.000000 18 H 2.139718 1.081310 0.000000 19 H 3.772941 1.080618 1.803525 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2929037 1.0959421 0.9335037 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.2215032103 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_exo_split_TSPM6_IRC.chk" B after Tr= 0.903723 -2.684228 3.027555 Rot= 1.000000 -0.000007 -0.000038 -0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.917107336943E-02 A.U. after 15 cycles NFock= 14 Conv=0.99D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=4.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.72D-05 Max=9.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.15D-05 Max=2.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.15D-06 Max=9.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.36D-06 Max=2.83D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.95D-07 Max=6.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.53D-07 Max=1.56D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.41D-08 Max=2.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.09D-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 0.000142665 -0.000051998 0.000379729 2 6 -0.002239323 0.000037645 0.002534347 3 6 -0.004154322 -0.001306229 0.001823678 4 6 -0.000329617 -0.000392823 0.000004069 5 1 0.000105290 -0.000004511 -0.000158626 6 1 0.000167902 0.000068341 -0.000049686 7 1 -0.000357323 -0.000103317 0.000142714 8 1 -0.000135408 0.000001602 0.000142466 9 8 0.004037270 0.000942346 -0.002269619 10 8 0.000606529 0.000219625 0.000123895 11 16 0.002284299 0.000992958 -0.002721222 12 6 -0.000408207 -0.000408608 0.000247067 13 6 -0.000187741 -0.000193126 0.000150652 14 6 0.000125926 -0.000057255 -0.000187273 15 1 -0.000015219 -0.000008500 0.000004336 16 1 0.000056504 0.000016007 -0.000065313 17 6 0.000216555 0.000194755 -0.000047849 18 1 0.000115028 0.000046410 -0.000090873 19 1 -0.000030809 0.000006678 0.000037509 ------------------------------------------------------------------- Cartesian Forces: Max 0.004154322 RMS 0.001119782 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 = 0.000006816 at pt 18 Maximum DWI gradient std dev = 0.039016060 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30498 NET REACTION COORDINATE UP TO THIS POINT = 0.30498 # 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 0.170593 -1.275178 1.607318 2 6 0 0.196061 0.094161 1.503960 3 6 0 -0.999850 -1.407799 -0.494079 4 6 0 -0.450392 -2.056000 0.587880 5 1 0 0.720326 -1.788673 2.396739 6 1 0 -0.352433 -3.136780 0.609192 7 1 0 -1.282727 -1.948024 -1.398555 8 1 0 0.758522 0.701647 2.213969 9 8 0 0.784478 -0.800495 -1.215187 10 8 0 1.841049 1.514786 -0.613949 11 16 0 1.580231 0.127347 -0.434179 12 6 0 -1.470784 -0.005060 -0.370295 13 6 0 -0.825576 0.800645 0.700396 14 6 0 -1.162244 2.070511 0.973166 15 1 0 -0.695158 2.654018 1.752999 16 1 0 -1.919671 2.618302 0.432350 17 6 0 -2.450352 0.452669 -1.163166 18 1 0 -2.857651 1.451660 -1.093345 19 1 0 -2.912179 -0.139352 -1.940316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373470 0.000000 3 C 2.409023 2.770965 0.000000 4 C 1.426380 2.424932 1.375756 0.000000 5 H 1.090445 2.148714 3.385395 2.171178 0.000000 6 H 2.176091 3.397121 2.150751 1.085419 2.482645 7 H 3.405897 3.844727 1.090843 2.156471 4.294400 8 H 2.149773 1.090649 3.856833 3.422025 2.497310 9 O 2.927236 2.922397 2.018078 2.520367 3.745213 10 O 3.938064 3.034749 4.077571 4.409718 4.607939 11 S 2.849888 2.381892 3.002846 3.151990 3.524864 12 C 2.866752 2.510189 1.484850 2.483074 3.954582 13 C 2.474651 1.479384 2.516817 2.883374 3.460052 14 C 3.656807 2.456155 3.778601 4.205149 4.523708 15 H 4.026081 2.721978 4.651942 4.858157 4.706963 16 H 4.572629 3.463518 4.232474 4.902252 5.499985 17 C 4.186931 3.774333 2.452138 3.655055 5.267802 18 H 4.888709 4.232488 3.462232 4.574395 5.956707 19 H 4.835214 4.645291 2.712483 4.015684 5.892827 6 7 8 9 10 6 H 0.000000 7 H 2.511899 0.000000 8 H 4.306164 4.923189 0.000000 9 O 3.174768 2.371451 3.743824 0.000000 10 O 5.286256 4.729126 3.135312 2.615025 0.000000 11 S 3.934252 3.665203 2.831557 1.450548 1.423141 12 C 3.466666 2.206307 3.485350 2.536289 3.652059 13 C 3.966799 3.488519 2.193187 2.970754 3.057513 14 C 5.282438 4.667784 2.665094 4.101377 3.442025 15 H 5.912622 5.608594 2.477384 4.788853 3.651388 16 H 5.967283 4.960770 3.744390 4.659932 4.056538 17 C 4.519587 2.679941 4.665180 3.469474 4.454869 18 H 5.498047 3.759174 4.957575 4.283940 4.723514 19 H 4.694344 2.493975 5.607087 3.824682 5.204672 11 12 13 14 15 11 S 0.000000 12 C 3.054555 0.000000 13 C 2.743810 1.487223 0.000000 14 C 3.643855 2.491602 1.341757 0.000000 15 H 4.042920 3.490082 2.135410 1.080180 0.000000 16 H 4.382356 2.779886 2.138404 1.079932 1.801339 17 C 4.108876 1.340789 2.496768 2.973306 4.053475 18 H 4.677937 2.137342 2.787590 2.743693 3.771435 19 H 4.745664 2.135561 3.494406 4.053906 5.134071 16 17 18 19 16 H 0.000000 17 C 2.741762 0.000000 18 H 2.137430 1.081086 0.000000 19 H 3.770845 1.080619 1.803234 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2898696 1.0894892 0.9298398 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.8264547316 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_exo_split_TSPM6_IRC.chk" B after Tr= 0.000011 -0.000030 -0.000005 Rot= 1.000000 0.000008 -0.000028 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) = 0.826955801222E-02 A.U. after 15 cycles NFock= 14 Conv=0.75D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.94D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.19D-05 Max=9.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.98D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.59D-06 Max=8.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.10D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.06D-07 Max=5.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.34D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.38D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.08D-09 Max=4.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172559 0.000111187 0.000582009 2 6 -0.003556392 -0.000276937 0.003942197 3 6 -0.006267452 -0.002118189 0.003079754 4 6 -0.000615067 -0.000480504 -0.000075092 5 1 0.000195267 -0.000033028 -0.000195574 6 1 0.000265069 0.000049172 -0.000077012 7 1 -0.000587394 -0.000175813 0.000252813 8 1 -0.000246116 0.000004325 0.000250619 9 8 0.006472271 0.001532628 -0.003607364 10 8 0.001045080 0.000500259 0.000228109 11 16 0.003631451 0.001435538 -0.004566134 12 6 -0.000793602 -0.000663943 0.000568608 13 6 -0.000459156 -0.000384464 0.000372555 14 6 0.000186847 -0.000030778 -0.000380694 15 1 -0.000022718 -0.000009671 -0.000002996 16 1 0.000101531 0.000029121 -0.000113600 17 6 0.000333385 0.000402958 -0.000156376 18 1 0.000197034 0.000087647 -0.000151951 19 1 -0.000052598 0.000020492 0.000050129 ------------------------------------------------------------------- Cartesian Forces: Max 0.006472271 RMS 0.001779256 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 = 0.000005543 at pt 14 Maximum DWI gradient std dev = 0.025311555 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30496 NET REACTION COORDINATE UP TO THIS POINT = 0.60995 # 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 0.171467 -1.273656 1.609810 2 6 0 0.182615 0.092048 1.518732 3 6 0 -1.022851 -1.416248 -0.481689 4 6 0 -0.453234 -2.057551 0.586543 5 1 0 0.730011 -1.791283 2.390154 6 1 0 -0.340867 -3.137324 0.606156 7 1 0 -1.307605 -1.954881 -1.386269 8 1 0 0.747372 0.701643 2.225192 9 8 0 0.802881 -0.796029 -1.225247 10 8 0 1.844143 1.516509 -0.613271 11 16 0 1.585315 0.129175 -0.440843 12 6 0 -1.473856 -0.007509 -0.367781 13 6 0 -0.827714 0.799065 0.701942 14 6 0 -1.161570 2.070528 0.971606 15 1 0 -0.696023 2.653823 1.752605 16 1 0 -1.915128 2.619903 0.426763 17 6 0 -2.449207 0.454369 -1.163949 18 1 0 -2.848900 1.456631 -1.100287 19 1 0 -2.914513 -0.138277 -1.938548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368783 0.000000 3 C 2.412695 2.780250 0.000000 4 C 1.432417 2.427767 1.369983 0.000000 5 H 1.090342 2.146149 3.385360 2.173472 0.000000 6 H 2.177859 3.396421 2.147234 1.085782 2.478156 7 H 3.410016 3.853531 1.090630 2.152319 4.294184 8 H 2.147596 1.090708 3.866052 3.426336 2.498439 9 O 2.943528 2.950056 2.066603 2.540048 3.750595 10 O 3.940172 3.055356 4.103417 4.414907 4.604709 11 S 2.858685 2.410162 3.031918 3.161166 3.526223 12 C 2.867243 2.512516 1.483552 2.480943 3.955387 13 C 2.473612 1.479115 2.519260 2.883367 3.462148 14 C 3.656207 2.453683 3.780068 4.206072 4.528127 15 H 4.024676 2.718343 4.654499 4.859597 4.711582 16 H 4.573103 3.461642 4.232252 4.903186 5.505472 17 C 4.189002 3.775519 2.449322 3.654842 5.270866 18 H 4.890982 4.232189 3.459848 4.575378 5.961604 19 H 4.837686 4.647369 2.708142 4.014672 5.895138 6 7 8 9 10 6 H 0.000000 7 H 2.510480 0.000000 8 H 4.306184 4.931805 0.000000 9 O 3.184943 2.413093 3.761865 0.000000 10 O 5.283885 4.752009 3.150204 2.608941 0.000000 11 S 3.934006 3.688645 2.852650 1.443431 1.421767 12 C 3.468136 2.203910 3.487157 2.557449 3.659510 13 C 3.967538 3.489289 2.193326 2.986171 3.063222 14 C 5.284773 4.667421 2.662589 4.111250 3.442831 15 H 5.914209 5.609520 2.473405 4.797478 3.652848 16 H 5.971276 4.958308 3.742054 4.667472 4.053550 17 C 4.525332 2.675288 4.665356 3.484728 4.456932 18 H 5.505143 3.754436 4.956006 4.292505 4.718626 19 H 4.700368 2.487412 5.608173 3.841934 5.209557 11 12 13 14 15 11 S 0.000000 12 C 3.063094 0.000000 13 C 2.752711 1.487403 0.000000 14 C 3.648183 2.491930 1.341937 0.000000 15 H 4.048403 3.490523 2.135735 1.080244 0.000000 16 H 4.382872 2.780164 2.138608 1.080054 1.801451 17 C 4.111690 1.341090 2.495918 2.971629 4.051857 18 H 4.675390 2.137993 2.786685 2.741659 3.769237 19 H 4.750063 2.135393 3.493641 4.052238 5.132459 16 17 18 19 16 H 0.000000 17 C 2.739552 0.000000 18 H 2.134716 1.080896 0.000000 19 H 3.768425 1.080622 1.802975 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2865390 1.0827265 0.9258932 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.4043896161 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_exo_split_TSPM6_IRC.chk" B after Tr= -0.000049 -0.000031 0.000023 Rot= 1.000000 0.000018 -0.000021 0.000019 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.706678823366E-02 A.U. after 15 cycles NFock= 14 Conv=0.59D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.43D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.71D-05 Max=8.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.82D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.05D-06 Max=7.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.20D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.15D-07 Max=1.01D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.28D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=3.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000182607 0.000043044 0.000675396 2 6 -0.004272402 -0.000443886 0.004578206 3 6 -0.007178360 -0.002406201 0.003709852 4 6 -0.000674591 -0.000560373 0.000024453 5 1 0.000220686 -0.000042462 -0.000193578 6 1 0.000276573 0.000037206 -0.000078762 7 1 -0.000752577 -0.000220925 0.000349879 8 1 -0.000345109 -0.000004953 0.000337710 9 8 0.007578677 0.001529330 -0.004560925 10 8 0.001378339 0.000812066 0.000332206 11 16 0.004617230 0.001854523 -0.005559847 12 6 -0.001192975 -0.000826703 0.000880964 13 6 -0.000790585 -0.000548145 0.000632807 14 6 0.000221745 0.000004131 -0.000551522 15 1 -0.000025064 -0.000006050 -0.000015440 16 1 0.000141296 0.000043418 -0.000159256 17 6 0.000416791 0.000577236 -0.000253963 18 1 0.000262012 0.000120956 -0.000199650 19 1 -0.000064293 0.000037786 0.000051472 ------------------------------------------------------------------- Cartesian Forces: Max 0.007578677 RMS 0.002123906 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 = 0.000003903 at pt 67 Maximum DWI gradient std dev = 0.014353531 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30500 NET REACTION COORDINATE UP TO THIS POINT = 0.91494 # 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 0.172215 -1.272859 1.612197 2 6 0 0.169037 0.089933 1.533107 3 6 0 -1.045029 -1.424065 -0.469443 4 6 0 -0.455710 -2.059203 0.585974 5 1 0 0.738839 -1.793645 2.384431 6 1 0 -0.330832 -3.137959 0.603569 7 1 0 -1.335234 -1.962586 -1.372222 8 1 0 0.734049 0.701176 2.238007 9 8 0 0.820905 -0.792407 -1.236043 10 8 0 1.847565 1.518696 -0.612425 11 16 0 1.590814 0.131278 -0.447634 12 6 0 -1.477807 -0.010130 -0.364625 13 6 0 -0.830635 0.797191 0.704143 14 6 0 -1.160873 2.070649 0.969729 15 1 0 -0.696793 2.653843 1.751750 16 1 0 -1.909827 2.621850 0.420207 17 6 0 -2.447941 0.456353 -1.164928 18 1 0 -2.839077 1.462228 -1.107981 19 1 0 -2.916849 -0.136682 -1.937056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365089 0.000000 3 C 2.416148 2.788612 0.000000 4 C 1.437275 2.430259 1.365504 0.000000 5 H 1.090243 2.144131 3.385761 2.175298 0.000000 6 H 2.179216 3.396056 2.144496 1.086102 2.474438 7 H 3.413924 3.862202 1.090519 2.148820 4.294504 8 H 2.145718 1.090752 3.874539 3.429932 2.499119 9 O 2.960422 2.978531 2.113854 2.560129 3.757266 10 O 3.943160 3.076057 4.128848 4.420701 4.602393 11 S 2.868262 2.438544 3.060595 3.170933 3.528709 12 C 2.867905 2.514656 1.482395 2.479319 3.956231 13 C 2.472928 1.478762 2.521358 2.883317 3.463964 14 C 3.656355 2.451385 3.781225 4.207160 4.532445 15 H 4.024132 2.714977 4.656641 4.861066 4.716088 16 H 4.574330 3.459888 4.231877 4.904508 5.510918 17 C 4.191397 3.776537 2.447005 3.655497 5.274089 18 H 4.893664 4.231701 3.457893 4.577161 5.966502 19 H 4.840497 4.649310 2.704617 4.014844 5.897868 6 7 8 9 10 6 H 0.000000 7 H 2.508800 0.000000 8 H 4.306310 4.940780 0.000000 9 O 3.195666 2.456990 3.782506 0.000000 10 O 5.282848 4.777742 3.167525 2.604635 0.000000 11 S 3.935183 3.714955 2.876021 1.437895 1.420564 12 C 3.469332 2.201741 3.488833 2.579807 3.668352 13 C 3.968037 3.490312 2.193215 3.003119 3.070289 14 C 5.287025 4.667131 2.659834 4.121888 3.443627 15 H 5.915845 5.610546 2.469143 4.806970 3.653990 16 H 5.975136 4.955806 3.739447 4.675170 4.049848 17 C 4.530873 2.670646 4.665294 3.499974 4.459283 18 H 5.512025 3.749762 4.953995 4.300611 4.713108 19 H 4.706371 2.480820 5.609119 3.859042 5.214841 11 12 13 14 15 11 S 0.000000 12 C 3.072999 0.000000 13 C 2.762869 1.487570 0.000000 14 C 3.652651 2.492105 1.342121 0.000000 15 H 4.053859 3.490814 2.136013 1.080298 0.000000 16 H 4.382988 2.780274 2.138845 1.080152 1.801522 17 C 4.114818 1.341362 2.495051 2.969723 4.049999 18 H 4.672411 2.138568 2.785662 2.739238 3.766615 19 H 4.754914 2.135275 3.492899 4.050328 5.130592 16 17 18 19 16 H 0.000000 17 C 2.737079 0.000000 18 H 2.131570 1.080748 0.000000 19 H 3.765672 1.080623 1.802755 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2829583 1.0757055 0.9216705 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.9585359132 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_exo_split_TSPM6_IRC.chk" B after Tr= -0.000105 -0.000028 0.000048 Rot= 1.000000 0.000029 -0.000012 0.000033 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.572474224015E-02 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=3.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.30D-05 Max=8.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.76D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.48D-07 Max=3.94D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.04D-07 Max=8.83D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.17D-08 Max=1.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.65D-09 Max=3.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000167540 -0.000073012 0.000696985 2 6 -0.004553249 -0.000574190 0.004707722 3 6 -0.007282585 -0.002401905 0.003955850 4 6 -0.000653654 -0.000592647 0.000160143 5 1 0.000216252 -0.000043563 -0.000172133 6 1 0.000251085 0.000023633 -0.000070190 7 1 -0.000848760 -0.000243396 0.000426092 8 1 -0.000419227 -0.000018821 0.000395432 9 8 0.007898433 0.001328284 -0.005062672 10 8 0.001601892 0.001056573 0.000426873 11 16 0.005171583 0.002125881 -0.006057290 12 6 -0.001544431 -0.000915480 0.001148698 13 6 -0.001111919 -0.000672146 0.000886027 14 6 0.000239700 0.000042498 -0.000692679 15 1 -0.000021953 0.000001466 -0.000031737 16 1 0.000170614 0.000052907 -0.000193549 17 6 0.000477499 0.000708050 -0.000337767 18 1 0.000306109 0.000139654 -0.000228748 19 1 -0.000064930 0.000056215 0.000042942 ------------------------------------------------------------------- Cartesian Forces: Max 0.007898433 RMS 0.002258266 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 = 0.000002572 at pt 45 Maximum DWI gradient std dev = 0.009796067 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30502 NET REACTION COORDINATE UP TO THIS POINT = 1.21996 # 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 0.172842 -1.272656 1.614487 2 6 0 0.155404 0.087716 1.547017 3 6 0 -1.066277 -1.431286 -0.457288 4 6 0 -0.457899 -2.060927 0.586037 5 1 0 0.746850 -1.795787 2.379521 6 1 0 -0.322282 -3.138704 0.601430 7 1 0 -1.364898 -1.970882 -1.356626 8 1 0 0.718880 0.700231 2.252097 9 8 0 0.838586 -0.789475 -1.247346 10 8 0 1.851295 1.521265 -0.611397 11 16 0 1.596632 0.133603 -0.454598 12 6 0 -1.482604 -0.012892 -0.360839 13 6 0 -0.834357 0.795039 0.707004 14 6 0 -1.160149 2.070875 0.967539 15 1 0 -0.697356 2.654160 1.750317 16 1 0 -1.903873 2.624057 0.412773 17 6 0 -2.446541 0.458588 -1.166103 18 1 0 -2.828352 1.468294 -1.116247 19 1 0 -2.918983 -0.134523 -1.936011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362156 0.000000 3 C 2.419262 2.795910 0.000000 4 C 1.441151 2.432343 1.362019 0.000000 5 H 1.090151 2.142535 3.386410 2.176765 0.000000 6 H 2.180268 3.395896 2.142356 1.086385 2.471453 7 H 3.417554 3.870438 1.090481 2.145855 4.295222 8 H 2.144059 1.090787 3.882128 3.432865 2.499425 9 O 2.977711 3.007435 2.159771 2.580456 3.765002 10 O 3.946867 3.096750 4.153737 4.427000 4.600894 11 S 2.878516 2.466923 3.088684 3.181192 3.532267 12 C 2.868696 2.516567 1.481375 2.478112 3.957114 13 C 2.472516 1.478362 2.523071 2.883209 3.465531 14 C 3.657131 2.449367 3.782074 4.208384 4.536675 15 H 4.024373 2.712041 4.658378 4.862606 4.720557 16 H 4.576159 3.458346 4.231357 4.906112 5.516290 17 C 4.194050 3.777392 2.445235 3.656863 5.277443 18 H 4.896619 4.231049 3.456400 4.579544 5.971322 19 H 4.843631 4.651100 2.701988 4.016054 5.901012 6 7 8 9 10 6 H 0.000000 7 H 2.506959 0.000000 8 H 4.306523 4.949733 0.000000 9 O 3.206940 2.502599 3.805214 0.000000 10 O 5.283058 4.805658 3.186858 2.601832 0.000000 11 S 3.937693 3.743417 2.901330 1.433582 1.419522 12 C 3.470304 2.199811 3.490345 2.603247 3.678491 13 C 3.968337 3.491470 2.192908 3.021408 3.078687 14 C 5.289213 4.666848 2.656973 4.133069 3.444403 15 H 5.917592 5.611570 2.464822 4.817024 3.654691 16 H 5.978832 4.953255 3.736716 4.682870 4.045536 17 C 4.536206 2.666191 4.665016 3.515155 4.461880 18 H 5.518626 3.745319 4.951617 4.308264 4.707098 19 H 4.712384 2.474486 5.609911 3.875892 5.220324 11 12 13 14 15 11 S 0.000000 12 C 3.084144 0.000000 13 C 2.774261 1.487705 0.000000 14 C 3.657231 2.492119 1.342304 0.000000 15 H 4.059216 3.490954 2.136259 1.080342 0.000000 16 H 4.382719 2.780188 2.139099 1.080231 1.801558 17 C 4.118143 1.341611 2.494167 2.967609 4.047924 18 H 4.669010 2.139064 2.784517 2.736452 3.763590 19 H 4.759963 2.135215 3.492174 4.048195 5.128488 16 17 18 19 16 H 0.000000 17 C 2.734336 0.000000 18 H 2.127992 1.080635 0.000000 19 H 3.762579 1.080620 1.802568 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2792194 1.0685053 0.9172262 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4964295744 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_exo_split_TSPM6_IRC.chk" B after Tr= -0.000150 -0.000024 0.000067 Rot= 1.000000 0.000038 -0.000003 0.000045 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.434569146563E-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=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=3.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.98D-05 Max=8.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.50D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-06 Max=7.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=9.91D-08 Max=8.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.42D-09 Max=3.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000138300 -0.000184365 0.000679697 2 6 -0.004557069 -0.000671966 0.004549984 3 6 -0.006954966 -0.002253241 0.003969600 4 6 -0.000606032 -0.000595147 0.000284233 5 1 0.000198024 -0.000040707 -0.000145330 6 1 0.000211698 0.000011957 -0.000057739 7 1 -0.000882488 -0.000245810 0.000477135 8 1 -0.000464129 -0.000033523 0.000423202 9 8 0.007775522 0.001086934 -0.005217225 10 8 0.001732678 0.001209540 0.000506022 11 16 0.005387494 0.002267097 -0.006246048 12 6 -0.001814764 -0.000947354 0.001351152 13 6 -0.001384012 -0.000752260 0.001099953 14 6 0.000248521 0.000075602 -0.000795684 15 1 -0.000014130 0.000011022 -0.000049625 16 1 0.000188446 0.000056763 -0.000214926 17 6 0.000522996 0.000787333 -0.000401074 18 1 0.000329787 0.000145576 -0.000240707 19 1 -0.000055877 0.000072547 0.000027381 ------------------------------------------------------------------- Cartesian Forces: Max 0.007775522 RMS 0.002265389 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= -0.0004255974 Current lowest Hessian eigenvalue = 0.0000523125 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001588 at pt 45 Maximum DWI gradient std dev = 0.007471183 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 1.52500 # 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 0.173348 -1.272924 1.616696 2 6 0 0.141781 0.085346 1.560438 3 6 0 -1.086598 -1.437972 -0.445186 4 6 0 -0.459891 -2.062706 0.586612 5 1 0 0.754132 -1.797739 2.375315 6 1 0 -0.315076 -3.139566 0.599702 7 1 0 -1.395844 -1.979505 -1.339768 8 1 0 0.702279 0.698829 2.267095 9 8 0 0.855974 -0.787077 -1.258970 10 8 0 1.855304 1.524126 -0.610189 11 16 0 1.602682 0.136105 -0.461762 12 6 0 -1.488180 -0.015763 -0.356463 13 6 0 -0.838855 0.792644 0.710496 14 6 0 -1.159390 2.071200 0.965067 15 1 0 -0.697596 2.654824 1.748229 16 1 0 -1.897405 2.626421 0.404614 17 6 0 -2.444995 0.461019 -1.167463 18 1 0 -2.816938 1.474644 -1.124883 19 1 0 -2.920711 -0.131817 -1.935551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359802 0.000000 3 C 2.421996 2.802132 0.000000 4 C 1.444237 2.434024 1.359287 0.000000 5 H 1.090066 2.141264 3.387174 2.177962 0.000000 6 H 2.181098 3.395849 2.140667 1.086633 2.469111 7 H 3.420862 3.878027 1.090489 2.143331 4.296193 8 H 2.142568 1.090818 3.888762 3.435220 2.499450 9 O 2.995243 3.036488 2.204426 2.600943 3.773571 10 O 3.951137 3.117350 4.178043 4.433715 4.600066 11 S 2.889351 2.495216 3.116123 3.191875 3.536778 12 C 2.869579 2.518235 1.480479 2.477244 3.958032 13 C 2.472312 1.477944 2.524407 2.883051 3.466889 14 C 3.658412 2.447679 3.782646 4.209716 4.540822 15 H 4.025302 2.709619 4.659762 4.864252 4.725048 16 H 4.578433 3.457061 4.230705 4.907899 5.521549 17 C 4.196883 3.778093 2.443991 3.658770 5.280879 18 H 4.899714 4.230262 3.455344 4.582328 5.975988 19 H 4.847040 4.652737 2.700223 4.018118 5.904519 6 7 8 9 10 6 H 0.000000 7 H 2.505063 0.000000 8 H 4.306795 4.958332 0.000000 9 O 3.218730 2.549332 3.829449 0.000000 10 O 5.284355 4.835047 3.207701 2.600238 0.000000 11 S 3.941386 3.773308 2.928147 1.430167 1.418609 12 C 3.471104 2.198112 3.491678 2.627642 3.689786 13 C 3.968488 3.492654 2.192464 3.040849 3.088328 14 C 5.291356 4.666518 2.654147 4.144609 3.445157 15 H 5.919493 5.612511 2.460649 4.827371 3.654848 16 H 5.982343 4.950655 3.734007 4.690477 4.040756 17 C 4.541325 2.662060 4.664556 3.530228 4.464675 18 H 5.524893 3.741234 4.948970 4.315512 4.700766 19 H 4.718411 2.468630 5.610550 3.892362 5.225807 11 12 13 14 15 11 S 0.000000 12 C 3.096381 0.000000 13 C 2.786815 1.487800 0.000000 14 C 3.661895 2.491980 1.342481 0.000000 15 H 4.064393 3.490958 2.136483 1.080376 0.000000 16 H 4.382110 2.779900 2.139352 1.080298 1.801568 17 C 4.121562 1.341841 2.493270 2.965325 4.045670 18 H 4.665239 2.139482 2.783263 2.733356 3.760214 19 H 4.764968 2.135213 3.491464 4.045877 5.126192 16 17 18 19 16 H 0.000000 17 C 2.731346 0.000000 18 H 2.124028 1.080551 0.000000 19 H 3.759176 1.080610 1.802406 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2754010 1.0611871 0.9126085 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0243454659 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_exo_split_TSPM6_IRC.chk" B after Tr= -0.000180 -0.000020 0.000079 Rot= 1.000000 0.000046 0.000006 0.000055 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.298982507314E-02 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.71D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.21D-06 Max=7.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.08D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=9.50D-08 Max=8.16D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.97D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.21D-09 Max=3.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099714 -0.000267077 0.000643970 2 6 -0.004395583 -0.000738431 0.004249610 3 6 -0.006435876 -0.002049664 0.003851338 4 6 -0.000563047 -0.000578938 0.000378330 5 1 0.000175566 -0.000036282 -0.000120231 6 1 0.000171286 0.000002982 -0.000045283 7 1 -0.000868942 -0.000234122 0.000503760 8 1 -0.000482198 -0.000046577 0.000426364 9 8 0.007426301 0.000873185 -0.005139795 10 8 0.001790457 0.001278391 0.000565615 11 16 0.005368395 0.002310023 -0.006237147 12 6 -0.001995698 -0.000938979 0.001484359 13 6 -0.001587632 -0.000790489 0.001259453 14 6 0.000252526 0.000098529 -0.000857292 15 1 -0.000003311 0.000020538 -0.000066661 16 1 0.000195837 0.000055640 -0.000224032 17 6 0.000556220 0.000815312 -0.000441734 18 1 0.000336224 0.000141522 -0.000239185 19 1 -0.000040238 0.000084438 0.000008561 ------------------------------------------------------------------- Cartesian Forces: Max 0.007426301 RMS 0.002199880 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 = 0.000000931 at pt 45 Maximum DWI gradient std dev = 0.005963243 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30505 NET REACTION COORDINATE UP TO THIS POINT = 1.83005 # 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 0.173717 -1.273553 1.618841 2 6 0 0.128222 0.082812 1.573376 3 6 0 -1.106073 -1.444197 -0.433117 4 6 0 -0.461786 -2.064523 0.587603 5 1 0 0.760793 -1.799529 2.371677 6 1 0 -0.309037 -3.140532 0.598332 7 1 0 -1.427413 -1.988233 -1.321942 8 1 0 0.684667 0.697007 2.282654 9 8 0 0.873132 -0.785076 -1.270789 10 8 0 1.859562 1.527198 -0.608807 11 16 0 1.608901 0.138751 -0.469133 12 6 0 -1.494445 -0.018713 -0.351558 13 6 0 -0.844068 0.790052 0.714566 14 6 0 -1.158589 2.071607 0.962360 15 1 0 -0.697426 2.655847 1.745469 16 1 0 -1.890570 2.628843 0.395917 17 6 0 -2.443299 0.463569 -1.168988 18 1 0 -2.805057 1.481090 -1.133707 19 1 0 -2.921874 -0.128640 -1.935759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357889 0.000000 3 C 2.424358 2.807357 0.000000 4 C 1.446703 2.435345 1.357122 0.000000 5 H 1.089987 2.140242 3.387967 2.178954 0.000000 6 H 2.181766 3.395858 2.139324 1.086850 2.467302 7 H 3.423827 3.884855 1.090526 2.141172 4.297288 8 H 2.141220 1.090844 3.894472 3.437092 2.499283 9 O 3.012931 3.065516 2.247974 2.621566 3.782762 10 O 3.955843 3.137788 4.201790 4.440778 4.599749 11 S 2.900689 2.523368 3.142945 3.202944 3.542092 12 C 2.870516 2.519668 1.479692 2.476641 3.958966 13 C 2.472259 1.477529 2.525409 2.882856 3.468073 14 C 3.660068 2.446330 3.782987 4.211122 4.544876 15 H 4.026799 2.707734 4.660857 4.866012 4.729579 16 H 4.580996 3.456040 4.229939 4.909771 5.526648 17 C 4.199804 3.778658 2.443205 3.661046 5.284329 18 H 4.902823 4.229374 3.454660 4.585324 5.980424 19 H 4.850638 4.654227 2.699214 4.020825 5.908292 6 7 8 9 10 6 H 0.000000 7 H 2.503200 0.000000 8 H 4.307098 4.966338 0.000000 9 O 3.230992 2.596673 3.854743 0.000000 10 O 5.286559 4.865287 3.229573 2.599590 0.000000 11 S 3.946095 3.804018 2.956043 1.427397 1.417789 12 C 3.471778 2.196622 3.492829 2.652870 3.702078 13 C 3.968535 3.493785 2.191936 3.061280 3.099083 14 C 5.293454 4.666112 2.651470 4.156378 3.445894 15 H 5.921553 5.613321 2.456787 4.837810 3.654401 16 H 5.985642 4.948025 3.731436 4.697957 4.035664 17 C 4.546212 2.658337 4.663957 3.545165 4.467630 18 H 5.530775 3.737585 4.946158 4.322427 4.694285 19 H 4.724408 2.463386 5.611046 3.908345 5.231130 11 12 13 14 15 11 S 0.000000 12 C 3.109562 0.000000 13 C 2.800428 1.487855 0.000000 14 C 3.666621 2.491709 1.342649 0.000000 15 H 4.069322 3.490850 2.136692 1.080401 0.000000 16 H 4.381230 2.779422 2.139593 1.080355 1.801559 17 C 4.125001 1.342055 2.492370 2.962922 4.043292 18 H 4.661176 2.139829 2.781928 2.730030 3.756570 19 H 4.769739 2.135259 3.490773 4.043433 5.123766 16 17 18 19 16 H 0.000000 17 C 2.728158 0.000000 18 H 2.119757 1.080492 0.000000 19 H 3.755531 1.080594 1.802266 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2715672 1.0537919 0.9078560 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.5469769088 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_exo_split_TSPM6_IRC.chk" B after Tr= -0.000197 -0.000016 0.000084 Rot= 1.000000 0.000052 0.000013 0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.169068091645E-02 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.49D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=7.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.92D-07 Max=3.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=9.16D-08 Max=8.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.89D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.01D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053592 -0.000317043 0.000600666 2 6 -0.004142134 -0.000774256 0.003891664 3 6 -0.005860768 -0.001837212 0.003661329 4 6 -0.000537648 -0.000551024 0.000442472 5 1 0.000153117 -0.000031356 -0.000099451 6 1 0.000135017 -0.000003174 -0.000034343 7 1 -0.000824785 -0.000214520 0.000509744 8 1 -0.000479118 -0.000056747 0.000412204 9 8 0.006976061 0.000705162 -0.004927888 10 8 0.001793805 0.001283700 0.000604120 11 16 0.005203484 0.002285751 -0.006095350 12 6 -0.002094017 -0.000904020 0.001554498 13 6 -0.001718698 -0.000793173 0.001361691 14 6 0.000253304 0.000109339 -0.000878758 15 1 0.000008550 0.000028330 -0.000080671 16 1 0.000194860 0.000051020 -0.000222852 17 6 0.000577316 0.000797841 -0.000460554 18 1 0.000329707 0.000130652 -0.000228584 19 1 -0.000021644 0.000090731 -0.000009935 ------------------------------------------------------------------- Cartesian Forces: Max 0.006976061 RMS 0.002095226 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000513 at pt 34 Maximum DWI gradient std dev = 0.005102545 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 2.13512 # 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 0.173921 -1.274446 1.620936 2 6 0 0.114771 0.080125 1.585854 3 6 0 -1.124813 -1.450033 -0.421069 4 6 0 -0.463682 -2.066366 0.588938 5 1 0 0.766920 -1.801176 2.368477 6 1 0 -0.304008 -3.141583 0.597276 7 1 0 -1.459105 -1.996904 -1.303418 8 1 0 0.666413 0.694814 2.298483 9 8 0 0.890127 -0.783356 -1.282730 10 8 0 1.864036 1.530414 -0.607268 11 16 0 1.615250 0.141515 -0.476700 12 6 0 -1.501302 -0.021715 -0.346192 13 6 0 -0.849911 0.787312 0.719144 14 6 0 -1.157744 2.072071 0.959482 15 1 0 -0.696789 2.657198 1.742075 16 1 0 -1.883506 2.631241 0.386877 17 6 0 -2.441460 0.466155 -1.170647 18 1 0 -2.792908 1.487462 -1.142577 19 1 0 -2.922374 -0.125119 -1.936645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356316 0.000000 3 C 2.426382 2.811706 0.000000 4 C 1.448687 2.436365 1.355388 0.000000 5 H 1.089913 2.139414 3.388735 2.179785 0.000000 6 H 2.182315 3.395890 2.138245 1.087041 2.465913 7 H 3.426451 3.890890 1.090577 2.139323 4.298407 8 H 2.140001 1.090868 3.899337 3.438572 2.498994 9 O 3.030742 3.094439 2.290611 2.642358 3.792420 10 O 3.960887 3.158014 4.225039 4.448147 4.599806 11 S 2.912465 2.551340 3.169237 3.214387 3.548062 12 C 2.871463 2.520885 1.479000 2.476231 3.959891 13 C 2.472308 1.477129 2.526138 2.882639 3.469108 14 C 3.661970 2.445298 3.783150 4.212562 4.548806 15 H 4.028726 2.706352 4.661732 4.867866 4.734123 16 H 4.583699 3.455263 4.229088 4.911643 5.531529 17 C 4.202718 3.779104 2.442785 3.663523 5.287711 18 H 4.905835 4.228419 3.454271 4.588369 5.984565 19 H 4.854315 4.655574 2.698813 4.023950 5.912202 6 7 8 9 10 6 H 0.000000 7 H 2.501435 0.000000 8 H 4.307409 4.973617 0.000000 9 O 3.243704 2.644242 3.880738 0.000000 10 O 5.289508 4.895903 3.252064 2.599669 0.000000 11 S 3.951672 3.835096 2.984641 1.425088 1.417033 12 C 3.472351 2.195321 3.493810 2.678831 3.715207 13 C 3.968511 3.494816 2.191370 3.082569 3.110800 14 C 5.295493 4.665629 2.649020 4.168304 3.446630 15 H 5.923741 5.613984 2.453336 4.848213 3.653339 16 H 5.988704 4.945395 3.729084 4.705327 4.030411 17 C 4.550827 2.655053 4.663263 3.559959 4.470720 18 H 5.536224 3.734395 4.943287 4.329088 4.687806 19 H 4.730291 2.458802 5.611416 3.923779 5.236196 11 12 13 14 15 11 S 0.000000 12 C 3.123552 0.000000 13 C 2.814981 1.487876 0.000000 14 C 3.671398 2.491336 1.342806 0.000000 15 H 4.073961 3.490655 2.136892 1.080419 0.000000 16 H 4.380159 2.778784 2.139811 1.080407 1.801536 17 C 4.128419 1.342252 2.491482 2.960463 4.040853 18 H 4.656911 2.140115 2.780549 2.726570 3.752761 19 H 4.774156 2.135341 3.490108 4.040930 5.121279 16 17 18 19 16 H 0.000000 17 C 2.724847 0.000000 18 H 2.115294 1.080450 0.000000 19 H 3.751736 1.080573 1.802145 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2677677 1.0463413 0.9029973 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0674503069 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_exo_split_TSPM6_IRC.chk" B after Tr= -0.000203 -0.000014 0.000085 Rot= 1.000000 0.000057 0.000019 0.000068 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.465635820603E-03 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.56D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.16D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.72D-06 Max=6.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.87D-08 Max=7.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.82D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.82D-09 Max=2.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000971 -0.000338450 0.000555677 2 6 -0.003842573 -0.000782569 0.003521750 3 6 -0.005296661 -0.001636320 0.003435176 4 6 -0.000532782 -0.000515698 0.000483124 5 1 0.000132022 -0.000026430 -0.000083081 6 1 0.000103867 -0.000006942 -0.000024999 7 1 -0.000763896 -0.000191702 0.000500130 8 1 -0.000461117 -0.000063714 0.000387315 9 8 0.006494916 0.000581417 -0.004650728 10 8 0.001758079 0.001246701 0.000622019 11 16 0.004958234 0.002217424 -0.005862358 12 6 -0.002122980 -0.000852633 0.001571871 13 6 -0.001782706 -0.000768397 0.001410875 14 6 0.000250709 0.000108296 -0.000864340 15 1 0.000019729 0.000033374 -0.000090362 16 1 0.000187835 0.000044441 -0.000213782 17 6 0.000585203 0.000744129 -0.000459983 18 1 0.000314416 0.000115713 -0.000212814 19 1 -0.000003267 0.000091362 -0.000025491 ------------------------------------------------------------------- Cartesian Forces: Max 0.006494916 RMS 0.001971273 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 = 0.000000255 at pt 34 Maximum DWI gradient std dev = 0.004731761 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 2.44019 # 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 0.173923 -1.275523 1.622995 2 6 0 0.101465 0.077314 1.597897 3 6 0 -1.142939 -1.455545 -0.409041 4 6 0 -0.465683 -2.068220 0.590572 5 1 0 0.772562 -1.802694 2.365612 6 1 0 -0.299882 -3.142696 0.596512 7 1 0 -1.490576 -2.005413 -1.284415 8 1 0 0.647825 0.692303 2.314358 9 8 0 0.907030 -0.781826 -1.294772 10 8 0 1.868698 1.533727 -0.605595 11 16 0 1.621707 0.144378 -0.484442 12 6 0 -1.508653 -0.024747 -0.340436 13 6 0 -0.856287 0.784472 0.724151 14 6 0 -1.156858 2.072564 0.956508 15 1 0 -0.695673 2.658812 1.738142 16 1 0 -1.876329 2.633553 0.377689 17 6 0 -2.439495 0.468690 -1.172406 18 1 0 -2.780655 1.493620 -1.151398 19 1 0 -2.922188 -0.121410 -1.938156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355009 0.000000 3 C 2.428107 2.815315 0.000000 4 C 1.450297 2.437145 1.353984 0.000000 5 H 1.089843 2.138735 3.389447 2.180486 0.000000 6 H 2.182772 3.395926 2.137372 1.087209 2.464844 7 H 3.428750 3.896161 1.090635 2.137739 4.299486 8 H 2.138903 1.090888 3.903459 3.439742 2.498639 9 O 3.048696 3.123234 2.332550 2.663395 3.802455 10 O 3.966202 3.177991 4.247863 4.455802 4.600140 11 S 2.924635 2.579103 3.195107 3.226212 3.554567 12 C 2.872380 2.521910 1.478390 2.475954 3.960774 13 C 2.472415 1.476751 2.526653 2.882407 3.470010 14 C 3.663996 2.444540 3.783183 4.213991 4.552566 15 H 4.030936 2.705407 4.662443 4.869768 4.738614 16 H 4.586415 3.454697 4.228183 4.913442 5.536131 17 C 4.205532 3.779449 2.442635 3.666053 5.290942 18 H 4.908660 4.227430 3.454097 4.591325 5.988355 19 H 4.857950 4.656784 2.698858 4.027276 5.916106 6 7 8 9 10 6 H 0.000000 7 H 2.499809 0.000000 8 H 4.307709 4.980120 0.000000 9 O 3.256885 2.691800 3.907181 0.000000 10 O 5.293083 4.926564 3.274851 2.600299 0.000000 11 S 3.958007 3.866247 3.013628 1.423113 1.416323 12 C 3.472838 2.194188 3.494637 2.705448 3.729028 13 C 3.968441 3.495729 2.190800 3.104614 3.123324 14 C 5.297446 4.665083 2.646839 4.180363 3.447390 15 H 5.925998 5.614509 2.450341 4.858519 3.651701 16 H 5.991504 4.942813 3.726995 4.712646 4.025133 17 C 4.555120 2.652203 4.662518 3.574632 4.473937 18 H 5.541195 3.731653 4.940450 4.335578 4.681453 19 H 4.735947 2.454864 5.611684 3.938655 5.240972 11 12 13 14 15 11 S 0.000000 12 C 3.138231 0.000000 13 C 2.830349 1.487872 0.000000 14 C 3.676229 2.490891 1.342949 0.000000 15 H 4.078297 3.490402 2.137082 1.080430 0.000000 16 H 4.378986 2.778029 2.140005 1.080453 1.801504 17 C 4.131808 1.342431 2.490621 2.958013 4.038420 18 H 4.652534 2.140347 2.779167 2.723079 3.748901 19 H 4.778170 2.135447 3.489477 4.038439 5.118805 16 17 18 19 16 H 0.000000 17 C 2.721503 0.000000 18 H 2.110772 1.080422 0.000000 19 H 3.747903 1.080548 1.802038 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2640402 1.0388416 0.8980513 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5876125021 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_exo_split_TSPM6_IRC.chk" B after Tr= -0.000204 -0.000014 0.000085 Rot= 1.000000 0.000061 0.000024 0.000072 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.677518039652E-03 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.59D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.50D-06 Max=6.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.66D-07 Max=3.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.63D-08 Max=7.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.75D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.64D-09 Max=2.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000056887 -0.000338326 0.000512716 2 6 -0.003524818 -0.000768266 0.003162163 3 6 -0.004771785 -0.001454024 0.003193806 4 6 -0.000546555 -0.000476169 0.000507933 5 1 0.000112362 -0.000021776 -0.000070178 6 1 0.000077090 -0.000008985 -0.000016745 7 1 -0.000696062 -0.000168593 0.000479835 8 1 -0.000433520 -0.000067660 0.000356607 9 8 0.006020987 0.000494919 -0.004352000 10 8 0.001695142 0.001184142 0.000621269 11 16 0.004676413 0.002120765 -0.005568276 12 6 -0.002097231 -0.000791849 0.001547382 13 6 -0.001789858 -0.000724302 0.001414570 14 6 0.000243722 0.000097166 -0.000820094 15 1 0.000029007 0.000035348 -0.000095240 16 1 0.000176787 0.000037098 -0.000199141 17 6 0.000578822 0.000664650 -0.000443182 18 1 0.000293773 0.000098778 -0.000194755 19 1 0.000012613 0.000087085 -0.000036672 ------------------------------------------------------------------- Cartesian Forces: Max 0.006020987 RMS 0.001839673 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 = 0.000000099 at pt 33 Maximum DWI gradient std dev = 0.004683284 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 2.74528 # 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 0.173679 -1.276721 1.625034 2 6 0 0.088340 0.074412 1.609526 3 6 0 -1.160560 -1.460788 -0.397036 4 6 0 -0.467885 -2.070073 0.592481 5 1 0 0.777730 -1.804092 2.363015 6 1 0 -0.296614 -3.143851 0.596048 7 1 0 -1.521606 -2.013700 -1.265106 8 1 0 0.629154 0.689525 2.330100 9 8 0 0.923919 -0.780406 -1.306925 10 8 0 1.873521 1.537103 -0.603812 11 16 0 1.628267 0.147326 -0.492333 12 6 0 -1.516403 -0.027788 -0.334365 13 6 0 -0.863099 0.781577 0.729503 14 6 0 -1.155943 2.073055 0.953517 15 1 0 -0.694103 2.660600 1.733797 16 1 0 -1.869143 2.635738 0.368532 17 6 0 -2.437438 0.471094 -1.174226 18 1 0 -2.768434 1.499451 -1.160112 19 1 0 -2.921358 -0.117677 -1.940187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353913 0.000000 3 C 2.429576 2.818312 0.000000 4 C 1.451613 2.437741 1.352838 0.000000 5 H 1.089777 2.138172 3.390089 2.181076 0.000000 6 H 2.183154 3.395959 2.136660 1.087357 2.464009 7 H 3.430749 3.900724 1.090693 2.136384 4.300482 8 H 2.137919 1.090904 3.906942 3.440669 2.498256 9 O 3.066850 3.151918 2.373999 2.684791 3.812841 10 O 3.971753 3.197687 4.270335 4.463746 4.600696 11 S 2.937171 2.606626 3.220663 3.238446 3.561524 12 C 2.873231 2.522768 1.477850 2.475755 3.961585 13 C 2.472544 1.476401 2.527009 2.882165 3.470787 14 C 3.666037 2.444006 3.783129 4.215363 4.556099 15 H 4.033282 2.704816 4.663032 4.871657 4.742960 16 H 4.589036 3.454302 4.227259 4.915113 5.540396 17 C 4.208164 3.779707 2.442665 3.668504 5.293944 18 H 4.911232 4.226440 3.454064 4.594084 5.991752 19 H 4.861424 4.657858 2.699199 4.030606 5.919864 6 7 8 9 10 6 H 0.000000 7 H 2.498348 0.000000 8 H 4.307988 4.985850 0.000000 9 O 3.270608 2.739225 3.933896 0.000000 10 O 5.297215 4.957056 3.297678 2.601339 0.000000 11 S 3.965045 3.897296 3.042751 1.421391 1.415648 12 C 3.473241 2.193205 3.495330 2.732669 3.743405 13 C 3.968337 3.496522 2.190252 3.127341 3.136501 14 C 5.299277 4.664500 2.644940 4.192572 3.448213 15 H 5.928247 5.614913 2.447799 4.868727 3.649569 16 H 5.994019 4.940327 3.725182 4.719999 4.019949 17 C 4.559038 2.649756 4.661759 3.589232 4.477289 18 H 5.545651 3.729320 4.937729 4.341978 4.675322 19 H 4.741255 2.451518 5.611868 3.953022 5.245480 11 12 13 14 15 11 S 0.000000 12 C 3.153502 0.000000 13 C 2.846412 1.487849 0.000000 14 C 3.681133 2.490404 1.343077 0.000000 15 H 4.082352 3.490115 2.137263 1.080436 0.000000 16 H 4.377803 2.777205 2.140173 1.080497 1.801467 17 C 4.135186 1.342593 2.489805 2.955638 4.036056 18 H 4.648135 2.140537 2.777821 2.719665 3.745107 19 H 4.781798 2.135566 3.488887 4.036027 5.116409 16 17 18 19 16 H 0.000000 17 C 2.718225 0.000000 18 H 2.106331 1.080405 0.000000 19 H 3.744147 1.080521 1.801945 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2604130 1.0312881 0.8930291 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1083553855 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_exo_split_TSPM6_IRC.chk" B after Tr= -0.000203 -0.000017 0.000085 Rot= 1.000000 0.000063 0.000028 0.000074 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.173663285904E-02 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.04D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=7.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.29D-06 Max=6.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.45D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=8.41D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.69D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.46D-09 Max=2.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000118374 -0.000323967 0.000474402 2 6 -0.003205506 -0.000736779 0.002822598 3 6 -0.004294537 -0.001291090 0.002949504 4 6 -0.000575153 -0.000435226 0.000523601 5 1 0.000093895 -0.000017597 -0.000059573 6 1 0.000053603 -0.000009979 -0.000008999 7 1 -0.000627385 -0.000146736 0.000452895 8 1 -0.000400323 -0.000068996 0.000323340 9 8 0.005573666 0.000437910 -0.004056719 10 8 0.001613997 0.001107823 0.000604696 11 16 0.004385494 0.002006348 -0.005236214 12 6 -0.002030402 -0.000726443 0.001491114 13 6 -0.001751847 -0.000668114 0.001381514 14 6 0.000231121 0.000078443 -0.000752910 15 1 0.000035697 0.000034499 -0.000095500 16 1 0.000163223 0.000029837 -0.000180918 17 6 0.000557871 0.000569666 -0.000413515 18 1 0.000270254 0.000081314 -0.000176198 19 1 0.000024704 0.000079088 -0.000043118 ------------------------------------------------------------------- Cartesian Forces: Max 0.005573666 RMS 0.001707306 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 18 Maximum DWI gradient std dev = 0.004814701 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 3.05037 # 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 0.173139 -1.277990 1.627076 2 6 0 0.075430 0.071450 1.620751 3 6 0 -1.177768 -1.465804 -0.385059 4 6 0 -0.470386 -2.071917 0.594661 5 1 0 0.782400 -1.805379 2.360657 6 1 0 -0.294211 -3.145040 0.595922 7 1 0 -1.552064 -2.021731 -1.245627 8 1 0 0.610606 0.686534 2.345566 9 8 0 0.940872 -0.779030 -1.319221 10 8 0 1.878480 1.540519 -0.601950 11 16 0 1.634937 0.150343 -0.500343 12 6 0 -1.524467 -0.030821 -0.328050 13 6 0 -0.870249 0.778665 0.735116 14 6 0 -1.155022 2.073513 0.950589 15 1 0 -0.692137 2.662463 1.729193 16 1 0 -1.862038 2.637771 0.359573 17 6 0 -2.435334 0.473295 -1.176065 18 1 0 -2.756358 1.504868 -1.168685 19 1 0 -2.919978 -0.114078 -1.942603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352988 0.000000 3 C 2.430825 2.820803 0.000000 4 C 1.452696 2.438196 1.351892 0.000000 5 H 1.089715 2.137699 3.390652 2.181572 0.000000 6 H 2.183476 3.395985 2.136078 1.087488 2.463345 7 H 3.432477 3.904647 1.090748 2.135230 4.301373 8 H 2.137045 1.090916 3.909879 3.441405 2.497874 9 O 3.085294 3.180525 2.415150 2.706686 3.823611 10 O 3.977530 3.217072 4.292513 4.471996 4.601464 11 S 2.950068 2.633881 3.246002 3.251132 3.568892 12 C 2.873989 2.523481 1.477372 2.475592 3.962301 13 C 2.472667 1.476079 2.527252 2.881915 3.471442 14 C 3.668000 2.443642 3.783020 4.216634 4.559353 15 H 4.035629 2.704489 4.663527 4.873468 4.747064 16 H 4.591480 3.454034 4.226349 4.916617 5.544273 17 C 4.210550 3.779893 2.442799 3.670776 5.296656 18 H 4.913505 4.225477 3.454115 4.596569 5.994730 19 H 4.864635 4.658796 2.699705 4.033776 5.923356 6 7 8 9 10 6 H 0.000000 7 H 2.497062 0.000000 8 H 4.308237 4.990843 0.000000 9 O 3.284996 2.786477 3.960760 0.000000 10 O 5.301881 4.987242 3.320338 2.602671 0.000000 11 S 3.972777 3.928146 3.071800 1.419867 1.415001 12 C 3.473559 2.192358 3.495906 2.760459 3.758215 13 C 3.968205 3.497204 2.189742 3.150694 3.150187 14 C 5.300951 4.663908 2.643315 4.204975 3.449144 15 H 5.930407 5.615220 2.445680 4.878875 3.647061 16 H 5.996235 4.937987 3.723635 4.727492 4.014967 17 C 4.562531 2.647671 4.661019 3.603828 4.480799 18 H 5.549562 3.727351 4.935187 4.348375 4.669494 19 H 4.746103 2.448695 5.611987 3.966981 5.249785 11 12 13 14 15 11 S 0.000000 12 C 3.169281 0.000000 13 C 2.863059 1.487814 0.000000 14 C 3.686144 2.489906 1.343189 0.000000 15 H 4.086178 3.489813 2.137430 1.080439 0.000000 16 H 4.376709 2.776358 2.140316 1.080536 1.801426 17 C 4.138599 1.342736 2.489046 2.953396 4.033820 18 H 4.643801 2.140692 2.776551 2.716423 3.741487 19 H 4.785111 2.135688 3.488346 4.033755 5.114150 16 17 18 19 16 H 0.000000 17 C 2.715107 0.000000 18 H 2.102106 1.080395 0.000000 19 H 3.740578 1.080494 1.801862 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2569066 1.0236684 0.8879348 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6298901850 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_exo_split_TSPM6_IRC.chk" B after Tr= -0.000202 -0.000023 0.000087 Rot= 1.000000 0.000065 0.000030 0.000075 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.271288161196E-02 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.90D-05 Max=7.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.41D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.22D-08 Max=7.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.63D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.30D-09 Max=2.85D-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 -0.000181704 -0.000301804 0.000442536 2 6 -0.002894336 -0.000693190 0.002506463 3 6 -0.003864176 -0.001145792 0.002709387 4 6 -0.000614225 -0.000395308 0.000535252 5 1 0.000076410 -0.000014038 -0.000050331 6 1 0.000032530 -0.000010486 -0.000001336 7 1 -0.000561258 -0.000126791 0.000422250 8 1 -0.000364288 -0.000068170 0.000289530 9 8 0.005161349 0.000403405 -0.003777461 10 8 0.001521502 0.001025549 0.000575501 11 16 0.004101604 0.001881432 -0.004884310 12 6 -0.001934201 -0.000659718 0.001411929 13 6 -0.001680034 -0.000605773 0.001320430 14 6 0.000211950 0.000054865 -0.000669790 15 1 0.000039583 0.000031420 -0.000091797 16 1 0.000148171 0.000023129 -0.000160707 17 6 0.000523068 0.000468244 -0.000374219 18 1 0.000245501 0.000064332 -0.000158088 19 1 0.000032554 0.000068695 -0.000045239 ------------------------------------------------------------------- Cartesian Forces: Max 0.005161349 RMS 0.001578271 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000048 at pt 70 Maximum DWI gradient std dev = 0.005027434 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 3.35546 # 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 0.172248 -1.279298 1.629152 2 6 0 0.062770 0.068462 1.631572 3 6 0 -1.194631 -1.470623 -0.373122 4 6 0 -0.473279 -2.073749 0.597126 5 1 0 0.786520 -1.806569 2.358540 6 1 0 -0.292723 -3.146262 0.596197 7 1 0 -1.581866 -2.029491 -1.226088 8 1 0 0.592360 0.683381 2.360629 9 8 0 0.957970 -0.777641 -1.331704 10 8 0 1.883551 1.543958 -0.600039 11 16 0 1.641732 0.153416 -0.508448 12 6 0 -1.532764 -0.033827 -0.321560 13 6 0 -0.877646 0.775769 0.740908 14 6 0 -1.154127 2.073910 0.947803 15 1 0 -0.689860 2.664303 1.724488 16 1 0 -1.855105 2.639633 0.350961 17 6 0 -2.433236 0.475237 -1.177879 18 1 0 -2.744526 1.509808 -1.177087 19 1 0 -2.918181 -0.110748 -1.945252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352202 0.000000 3 C 2.431885 2.822878 0.000000 4 C 1.453594 2.438544 1.351107 0.000000 5 H 1.089657 2.137297 3.391135 2.181985 0.000000 6 H 2.183746 3.396002 2.135599 1.087605 2.462802 7 H 3.433962 3.907999 1.090796 2.134252 4.302151 8 H 2.136273 1.090923 3.912347 3.441990 2.497510 9 O 3.104140 3.209093 2.456174 2.729240 3.834839 10 O 3.983544 3.236112 4.314440 4.480586 4.602467 11 S 2.963340 2.660831 3.271203 3.264327 3.576668 12 C 2.874637 2.524068 1.476947 2.475434 3.962907 13 C 2.472763 1.475788 2.527413 2.881655 3.471981 14 C 3.669811 2.443399 3.782881 4.217772 4.562281 15 H 4.037860 2.704344 4.663944 4.875140 4.750834 16 H 4.593686 3.453857 4.225485 4.917927 5.547726 17 C 4.212643 3.780017 2.442979 3.672792 5.299031 18 H 4.915451 4.224566 3.454200 4.598725 5.997274 19 H 4.867507 4.659598 2.700273 4.036657 5.926487 6 7 8 9 10 6 H 0.000000 7 H 2.495955 0.000000 8 H 4.308451 4.995144 0.000000 9 O 3.300212 2.833557 3.987678 0.000000 10 O 5.307100 5.017030 3.342651 2.604200 0.000000 11 S 3.981235 3.958746 3.100588 1.418503 1.414380 12 C 3.473791 2.191633 3.496381 2.788800 3.773350 13 C 3.968047 3.497782 2.189281 3.174632 3.164247 14 C 5.302436 4.663331 2.641943 4.217635 3.450239 15 H 5.932405 5.615450 2.443935 4.889032 3.644317 16 H 5.998146 4.935834 3.722334 4.735241 4.010293 17 C 4.565566 2.645905 4.660321 3.618513 4.484497 18 H 5.552915 3.725697 4.932871 4.354860 4.664037 19 H 4.750404 2.446325 5.612054 3.980669 5.253978 11 12 13 14 15 11 S 0.000000 12 C 3.185500 0.000000 13 C 2.880187 1.487771 0.000000 14 C 3.691312 2.489418 1.343286 0.000000 15 H 4.089851 3.489514 2.137582 1.080439 0.000000 16 H 4.375811 2.775532 2.140437 1.080571 1.801383 17 C 4.142109 1.342862 2.488357 2.951338 4.031762 18 H 4.639626 2.140818 2.775384 2.713436 3.738134 19 H 4.788214 2.135807 3.487857 4.031672 5.112076 16 17 18 19 16 H 0.000000 17 C 2.712231 0.000000 18 H 2.098214 1.080389 0.000000 19 H 3.737288 1.080469 1.801787 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2535352 1.0159663 0.8827672 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1519788310 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_exo_split_TSPM6_IRC.chk" B after Tr= -0.000204 -0.000031 0.000093 Rot= 1.000000 0.000067 0.000031 0.000075 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.360939549142E-02 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.71D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.80D-05 Max=7.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.91D-06 Max=6.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.37D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.05D-08 Max=7.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.58D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.14D-09 Max=2.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000245031 -0.000276883 0.000418076 2 6 -0.002596819 -0.000641809 0.002214353 3 6 -0.003476397 -0.001015782 0.002477429 4 6 -0.000659548 -0.000358374 0.000546262 5 1 0.000059828 -0.000011204 -0.000041793 6 1 0.000013322 -0.000010912 0.000006450 7 1 -0.000499335 -0.000108939 0.000389855 8 1 -0.000327248 -0.000065599 0.000256395 9 8 0.004785976 0.000385450 -0.003519073 10 8 0.001422924 0.000942289 0.000536945 11 16 0.003833326 0.001751192 -0.004526749 12 6 -0.001818285 -0.000594018 0.001317438 13 6 -0.001584540 -0.000541872 0.001239412 14 6 0.000185788 0.000029024 -0.000577277 15 1 0.000040773 0.000026858 -0.000085030 16 1 0.000132286 0.000017192 -0.000139759 17 6 0.000476106 0.000367722 -0.000328254 18 1 0.000220544 0.000048516 -0.000140817 19 1 0.000036329 0.000057150 -0.000043864 ------------------------------------------------------------------- Cartesian Forces: Max 0.004785976 RMS 0.001455011 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000077 at pt 69 Maximum DWI gradient std dev = 0.005258271 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 3.66055 # 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 0.170952 -1.280625 1.631297 2 6 0 0.050400 0.065475 1.641979 3 6 0 -1.211194 -1.475263 -0.361241 4 6 0 -0.476653 -2.075571 0.599903 5 1 0 0.790020 -1.807680 2.356695 6 1 0 -0.292228 -3.147527 0.596954 7 1 0 -1.610947 -2.036966 -1.206587 8 1 0 0.574582 0.680117 2.375168 9 8 0 0.975287 -0.776187 -1.344422 10 8 0 1.888715 1.547409 -0.598108 11 16 0 1.648672 0.156533 -0.516622 12 6 0 -1.541220 -0.036791 -0.314964 13 6 0 -0.885204 0.772917 0.746800 14 6 0 -1.153301 2.074218 0.945230 15 1 0 -0.687377 2.666035 1.719837 16 1 0 -1.848437 2.641312 0.342829 17 6 0 -2.431207 0.476876 -1.179622 18 1 0 -2.733034 1.514229 -1.185286 19 1 0 -2.916117 -0.107797 -1.947984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351530 0.000000 3 C 2.432781 2.824604 0.000000 4 C 1.454340 2.438808 1.350452 0.000000 5 H 1.089603 2.136953 3.391540 2.182326 0.000000 6 H 2.183970 3.396006 2.135206 1.087710 2.462345 7 H 3.435230 3.910839 1.090835 2.133430 4.302813 8 H 2.135597 1.090925 3.914410 3.442453 2.497177 9 O 3.123511 3.237655 2.497209 2.752622 3.846631 10 O 3.989829 3.254769 4.336138 4.489563 4.603761 11 S 2.977019 2.687439 3.296322 3.278098 3.584881 12 C 2.875167 2.524547 1.476571 2.475259 3.963393 13 C 2.472820 1.475525 2.527517 2.881385 3.472408 14 C 3.671417 2.443236 3.782728 4.218750 4.564851 15 H 4.039888 2.704309 4.664292 4.876626 4.754200 16 H 4.595615 3.453739 4.224688 4.919031 5.550734 17 C 4.214417 3.780087 2.443160 3.674504 5.301042 18 H 4.917061 4.223721 3.454289 4.600524 5.999385 19 H 4.869988 4.660267 2.700829 4.039165 5.929193 6 7 8 9 10 6 H 0.000000 7 H 2.495021 0.000000 8 H 4.308628 4.998805 0.000000 9 O 3.316442 2.880480 4.014566 0.000000 10 O 5.312919 5.046348 3.364448 2.605846 0.000000 11 S 3.990484 3.989061 3.128940 1.417275 1.413788 12 C 3.473939 2.191017 3.496768 2.817676 3.788708 13 C 3.967866 3.498267 2.188874 3.199119 3.178559 14 C 5.303712 4.662787 2.640799 4.230626 3.451561 15 H 5.934182 5.615617 2.442513 4.899288 3.641489 16 H 5.999753 4.933901 3.721252 4.743368 4.006032 17 C 4.568124 2.644420 4.659680 3.633391 4.488421 18 H 5.555708 3.724314 4.930811 4.361533 4.659017 19 H 4.754100 2.444347 5.612080 3.994253 5.258163 11 12 13 14 15 11 S 0.000000 12 C 3.202101 0.000000 13 C 2.897705 1.487725 0.000000 14 C 3.696698 2.488961 1.343366 0.000000 15 H 4.093467 3.489230 2.137716 1.080439 0.000000 16 H 4.375221 2.774763 2.140540 1.080601 1.801339 17 C 4.145794 1.342970 2.487744 2.949498 4.029916 18 H 4.635709 2.140922 2.774342 2.710764 3.735118 19 H 4.791239 2.135917 3.487425 4.029814 5.110219 16 17 18 19 16 H 0.000000 17 C 2.709661 0.000000 18 H 2.094746 1.080385 0.000000 19 H 3.734349 1.080445 1.801721 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2503077 1.0081647 0.8775211 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6741270976 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_exo_split_TSPM6_IRC.chk" B after Tr= -0.000210 -0.000042 0.000102 Rot= 1.000000 0.000068 0.000031 0.000074 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.443045630436E-02 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.81D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.73D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.29D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.89D-08 Max=7.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.53D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.00D-09 Max=2.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000306575 -0.000252804 0.000401162 2 6 -0.002316043 -0.000586068 0.001945844 3 6 -0.003126070 -0.000898822 0.002255683 4 6 -0.000707195 -0.000325786 0.000558418 5 1 0.000044189 -0.000009149 -0.000033580 6 1 -0.000004265 -0.000011508 0.000014407 7 1 -0.000442272 -0.000093139 0.000356932 8 1 -0.000290418 -0.000061654 0.000224675 9 8 0.004445751 0.000379057 -0.003281885 10 8 0.001322316 0.000861084 0.000492088 11 16 0.003584431 0.001619482 -0.004174391 12 6 -0.001690383 -0.000531044 0.001214059 13 6 -0.001473929 -0.000479755 0.001145603 14 6 0.000152863 0.000003134 -0.000481112 15 1 0.000039592 0.000021541 -0.000076168 16 1 0.000115998 0.000012085 -0.000119024 17 6 0.000419420 0.000273538 -0.000278266 18 1 0.000196015 0.000034320 -0.000124485 19 1 0.000036576 0.000045490 -0.000039960 ------------------------------------------------------------------- Cartesian Forces: Max 0.004445751 RMS 0.001338942 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000090 at pt 69 Maximum DWI gradient std dev = 0.005464586 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 3.96564 # 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 0.169196 -1.281963 1.633556 2 6 0 0.038362 0.062515 1.651953 3 6 0 -1.227481 -1.479738 -0.349440 4 6 0 -0.480591 -2.077392 0.603030 5 1 0 0.792822 -1.808733 2.355171 6 1 0 -0.292823 -3.148856 0.598287 7 1 0 -1.639247 -2.044146 -1.187223 8 1 0 0.557429 0.676797 2.389069 9 8 0 0.992890 -0.774625 -1.357419 10 8 0 1.893953 1.550862 -0.596187 11 16 0 1.655780 0.159680 -0.524847 12 6 0 -1.549766 -0.039698 -0.308324 13 6 0 -0.892844 0.770131 0.752722 14 6 0 -1.152596 2.074416 0.942934 15 1 0 -0.684805 2.667585 1.715377 16 1 0 -1.842137 2.642796 0.335293 17 6 0 -2.429315 0.478187 -1.181250 18 1 0 -2.721977 1.518106 -1.193240 19 1 0 -2.913947 -0.105298 -1.950660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350954 0.000000 3 C 2.433535 2.826035 0.000000 4 C 1.454962 2.439006 1.349901 0.000000 5 H 1.089552 2.136656 3.391870 2.182603 0.000000 6 H 2.184156 3.395998 2.134883 1.087803 2.461950 7 H 3.436304 3.913223 1.090866 2.132744 4.303363 8 H 2.135009 1.090923 3.916117 3.442815 2.496882 9 O 3.143533 3.266228 2.538357 2.776996 3.859111 10 O 3.996428 3.273000 4.357611 4.498979 4.605419 11 S 2.991149 2.713658 3.321393 3.292519 3.593585 12 C 2.875578 2.524932 1.476237 2.475055 3.963762 13 C 2.472830 1.475290 2.527578 2.881101 3.472730 14 C 3.672788 2.443119 3.782571 4.219553 4.567046 15 H 4.041650 2.704326 4.664574 4.877891 4.757115 16 H 4.597248 3.453654 4.223974 4.919926 5.553291 17 C 4.215866 3.780113 2.443314 3.675889 5.302683 18 H 4.918337 4.222953 3.454357 4.601956 6.001074 19 H 4.872055 4.660805 2.701326 4.041251 5.931442 6 7 8 9 10 6 H 0.000000 7 H 2.494251 0.000000 8 H 4.308764 5.001878 0.000000 9 O 3.333889 2.927251 4.041340 0.000000 10 O 5.319409 5.075127 3.385563 2.607543 0.000000 11 S 4.000612 4.019054 3.156690 1.416166 1.413225 12 C 3.474005 2.190498 3.497079 2.847072 3.804201 13 C 3.967661 3.498665 2.188523 3.224122 3.193014 14 C 5.304768 4.662290 2.639854 4.244027 3.453181 15 H 5.935699 5.615733 2.441361 4.909741 3.638735 16 H 6.001065 4.932205 3.720359 4.751992 4.002293 17 C 4.570207 2.643181 4.659105 3.648570 4.492614 18 H 5.557957 3.723167 4.929020 4.368502 4.654499 19 H 4.757170 2.442709 5.612073 4.007906 5.262449 11 12 13 14 15 11 S 0.000000 12 C 3.219030 0.000000 13 C 2.915531 1.487678 0.000000 14 C 3.702373 2.488547 1.343432 0.000000 15 H 4.097137 3.488969 2.137830 1.080438 0.000000 16 H 4.375058 2.774076 2.140626 1.080626 1.801296 17 C 4.149737 1.343061 2.487212 2.947900 4.028304 18 H 4.632151 2.141006 2.773438 2.708445 3.732483 19 H 4.794326 2.136016 3.487048 4.028200 5.108599 16 17 18 19 16 H 0.000000 17 C 2.707437 0.000000 18 H 2.091760 1.080382 0.000000 19 H 3.731806 1.080423 1.801660 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2472284 1.0002485 0.8721896 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1957514599 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_exo_split_TSPM6_IRC.chk" B after Tr= -0.000221 -0.000054 0.000114 Rot= 1.000000 0.000068 0.000030 0.000073 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.518100144819E-02 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.21D-07 Max=3.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.74D-08 Max=7.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.48D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.87D-09 Max=2.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000364657 -0.000231793 0.000391241 2 6 -0.002053781 -0.000528619 0.001700328 3 6 -0.002808436 -0.000793166 0.002045135 4 6 -0.000753626 -0.000298249 0.000572172 5 1 0.000029597 -0.000007867 -0.000025522 6 1 -0.000020280 -0.000012380 0.000022415 7 1 -0.000390204 -0.000079265 0.000324219 8 1 -0.000254634 -0.000056671 0.000194848 9 8 0.004136858 0.000380121 -0.003063782 10 8 0.001222787 0.000783688 0.000443647 11 16 0.003355701 0.001489235 -0.003835310 12 6 -0.001556549 -0.000472000 0.001107034 13 6 -0.001355177 -0.000421667 0.001045048 14 6 0.000114061 -0.000021062 -0.000386021 15 1 0.000036473 0.000016089 -0.000066119 16 1 0.000099630 0.000007788 -0.000099209 17 6 0.000355886 0.000189311 -0.000226586 18 1 0.000172317 0.000022019 -0.000109087 19 1 0.000034035 0.000034489 -0.000034450 ------------------------------------------------------------------- Cartesian Forces: Max 0.004136858 RMS 0.001230807 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000093 at pt 69 Maximum DWI gradient std dev = 0.005614795 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 4.27072 # 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 0.166929 -1.283313 1.635975 2 6 0 0.026703 0.059604 1.661468 3 6 0 -1.243491 -1.484052 -0.337748 4 6 0 -0.485166 -2.079224 0.606548 5 1 0 0.794841 -1.809757 2.354031 6 1 0 -0.294604 -3.150273 0.600292 7 1 0 -1.666697 -2.051017 -1.168099 8 1 0 0.541050 0.673472 2.402217 9 8 0 1.010832 -0.772919 -1.370728 10 8 0 1.899251 1.554311 -0.594303 11 16 0 1.663078 0.162845 -0.533105 12 6 0 -1.558338 -0.042534 -0.301700 13 6 0 -0.900496 0.767427 0.758607 14 6 0 -1.152072 2.074486 0.940968 15 1 0 -0.682270 2.668901 1.711231 16 1 0 -1.836314 2.644073 0.328451 17 6 0 -2.427628 0.479156 -1.182716 18 1 0 -2.711452 1.521429 -1.200893 19 1 0 -2.911829 -0.103296 -1.953153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350459 0.000000 3 C 2.434166 2.827212 0.000000 4 C 1.455481 2.439150 1.349437 0.000000 5 H 1.089505 2.136397 3.392131 2.182826 0.000000 6 H 2.184306 3.395974 2.134619 1.087887 2.461600 7 H 3.437206 3.915198 1.090888 2.132177 4.303809 8 H 2.134502 1.090916 3.917513 3.443093 2.496630 9 O 3.164323 3.294817 2.579676 2.802510 3.872405 10 O 4.003397 3.290758 4.378846 4.508888 4.607533 11 S 3.005785 2.739440 3.346428 3.307664 3.602854 12 C 2.875876 2.525235 1.475941 2.474816 3.964018 13 C 2.472793 1.475082 2.527607 2.880806 3.472956 14 C 3.673909 2.443026 3.782415 4.220179 4.568869 15 H 4.043117 2.704358 4.664794 4.878921 4.759562 16 H 4.598583 3.453584 4.223349 4.920617 5.555408 17 C 4.216995 3.780099 2.443427 3.676946 5.303962 18 H 4.919296 4.222266 3.454395 4.603031 6.002364 19 H 4.873709 4.661222 2.701735 4.042902 5.933233 6 7 8 9 10 6 H 0.000000 7 H 2.493634 0.000000 8 H 4.308860 5.004413 0.000000 9 O 3.352744 2.973845 4.067906 0.000000 10 O 5.326647 5.103295 3.405836 2.609238 0.000000 11 S 4.011716 4.048680 3.183678 1.415165 1.412693 12 C 3.473996 2.190067 3.497323 2.876963 3.819745 13 C 3.967435 3.498984 2.188227 3.249601 3.207513 14 C 5.305602 4.661843 2.639082 4.257911 3.455171 15 H 5.936940 5.615805 2.440433 4.920486 3.636213 16 H 6.002100 4.930751 3.719629 4.761227 3.999188 17 C 4.571834 2.642159 4.658601 3.664157 4.497118 18 H 5.559696 3.722225 4.927495 4.375874 4.650550 19 H 4.759624 2.441369 5.612041 4.021801 5.266938 11 12 13 14 15 11 S 0.000000 12 C 3.236241 0.000000 13 C 2.933591 1.487631 0.000000 14 C 3.708413 2.488182 1.343484 0.000000 15 H 4.100978 3.488734 2.137924 1.080439 0.000000 16 H 4.375445 2.773485 2.140699 1.080645 1.801253 17 C 4.154025 1.343137 2.486759 2.946550 4.026933 18 H 4.629061 2.141075 2.772674 2.706493 3.730246 19 H 4.797619 2.136101 3.486727 4.026837 5.107222 16 17 18 19 16 H 0.000000 17 C 2.705577 0.000000 18 H 2.089279 1.080379 0.000000 19 H 3.729676 1.080404 1.801604 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2442980 0.9922065 0.8667649 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7163192648 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_exo_split_TSPM6_IRC.chk" B after Tr= -0.000236 -0.000067 0.000131 Rot= 1.000000 0.000068 0.000029 0.000072 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.586630031563E-02 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=7.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.41D-06 Max=6.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.28D-06 Max=1.38D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.15D-07 Max=3.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.61D-08 Max=7.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.44D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.74D-09 Max=2.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000417743 -0.000214902 0.000387210 2 6 -0.001811156 -0.000471515 0.001477318 3 6 -0.002519550 -0.000697501 0.001846260 4 6 -0.000795700 -0.000275843 0.000586944 5 1 0.000016183 -0.000007300 -0.000017605 6 1 -0.000034633 -0.000013512 0.000030260 7 1 -0.000343037 -0.000067194 0.000292188 8 1 -0.000220533 -0.000050974 0.000167236 9 8 0.003854554 0.000385306 -0.002861567 10 8 0.001126657 0.000710998 0.000393898 11 16 0.003146233 0.001362727 -0.003515202 12 6 -0.001421444 -0.000417661 0.001000485 13 6 -0.001233802 -0.000368955 0.000942661 14 6 0.000070838 -0.000042333 -0.000295645 15 1 0.000031896 0.000010962 -0.000055652 16 1 0.000083474 0.000004245 -0.000080818 17 6 0.000288543 0.000117046 -0.000175246 18 1 0.000149727 0.000011744 -0.000094611 19 1 0.000029492 0.000024661 -0.000028115 ------------------------------------------------------------------- Cartesian Forces: Max 0.003854554 RMS 0.001130873 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000090 at pt 69 Maximum DWI gradient std dev = 0.005685489 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 4.57579 # 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 0.164107 -1.284683 1.638603 2 6 0 0.015467 0.056762 1.670501 3 6 0 -1.259208 -1.488205 -0.326205 4 6 0 -0.490437 -2.081084 0.610496 5 1 0 0.795997 -1.810783 2.353346 6 1 0 -0.297659 -3.151806 0.603062 7 1 0 -1.693219 -2.057565 -1.149325 8 1 0 0.525586 0.670195 2.414512 9 8 0 1.029145 -0.771039 -1.384364 10 8 0 1.904595 1.557749 -0.592481 11 16 0 1.670587 0.166016 -0.541384 12 6 0 -1.566878 -0.045290 -0.295146 13 6 0 -0.908095 0.764817 0.764401 14 6 0 -1.151790 2.074416 0.939375 15 1 0 -0.679898 2.669951 1.707493 16 1 0 -1.831079 2.645128 0.322382 17 6 0 -2.426211 0.479785 -1.183979 18 1 0 -2.701553 1.524204 -1.208179 19 1 0 -2.909909 -0.101804 -1.955360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350032 0.000000 3 C 2.434690 2.828171 0.000000 4 C 1.455914 2.439249 1.349046 0.000000 5 H 1.089460 2.136172 3.392332 2.183002 0.000000 6 H 2.184427 3.395936 2.134404 1.087963 2.461284 7 H 3.437957 3.916810 1.090900 2.131715 4.304160 8 H 2.134068 1.090905 3.918635 3.443299 2.496420 9 O 3.185977 3.323402 2.621180 2.829278 3.886631 10 O 4.010792 3.307999 4.399817 4.519341 4.610195 11 S 3.020985 2.764741 3.371416 3.323599 3.612769 12 C 2.876071 2.525469 1.475678 2.474544 3.964171 13 C 2.472710 1.474899 2.527609 2.880500 3.473095 14 C 3.674786 2.442941 3.782261 4.220632 4.570335 15 H 4.044283 2.704378 4.664953 4.879717 4.761552 16 H 4.599633 3.453519 4.222812 4.921119 5.557112 17 C 4.217826 3.780052 2.443492 3.677691 5.304902 18 H 4.919962 4.221657 3.454395 4.603773 6.003288 19 H 4.874972 4.661528 2.702049 4.044134 5.934585 6 7 8 9 10 6 H 0.000000 7 H 2.493152 0.000000 8 H 4.308918 5.006466 0.000000 9 O 3.373177 3.020208 4.094165 0.000000 10 O 5.334713 5.130773 3.425117 2.610890 0.000000 11 S 4.023890 4.077879 3.209758 1.414262 1.412194 12 C 3.473922 2.189711 3.497509 2.907309 3.835267 13 C 3.967190 3.499229 2.187981 3.275507 3.221971 14 C 5.306227 4.661446 2.638458 4.272336 3.457603 15 H 5.937906 5.615838 2.439692 4.931615 3.634073 16 H 6.002883 4.929529 3.719038 4.771170 3.996828 17 C 4.573041 2.641330 4.658164 3.680244 4.501972 18 H 5.560969 3.721462 4.926221 4.383754 4.647237 19 H 4.761501 2.440293 5.611987 4.036095 5.271718 11 12 13 14 15 11 S 0.000000 12 C 3.253685 0.000000 13 C 2.951820 1.487584 0.000000 14 C 3.714896 2.487870 1.343523 0.000000 15 H 4.105109 3.488529 2.137998 1.080439 0.000000 16 H 4.376501 2.772994 2.140759 1.080660 1.801212 17 C 4.158741 1.343198 2.486383 2.945442 4.025798 18 H 4.626544 2.141129 2.772045 2.704901 3.728401 19 H 4.801250 2.136174 3.486458 4.025719 5.106082 16 17 18 19 16 H 0.000000 17 C 2.704074 0.000000 18 H 2.087298 1.080375 0.000000 19 H 3.727951 1.080389 1.801553 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2415141 0.9840335 0.8612409 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2354599778 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_exo_split_TSPM6_IRC.chk" B after Tr= -0.000256 -0.000080 0.000150 Rot= 1.000000 0.000068 0.000027 0.000070 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.649172291742E-02 A.U. after 13 cycles NFock= 12 Conv=0.97D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.26D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.08D-07 Max=3.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.48D-08 Max=7.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.40D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.63D-09 Max=2.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000464507 -0.000202245 0.000387613 2 6 -0.001588972 -0.000416369 0.001276481 3 6 -0.002256361 -0.000610964 0.001659369 4 6 -0.000830714 -0.000258095 0.000601455 5 1 0.000004074 -0.000007340 -0.000009909 6 1 -0.000047175 -0.000014795 0.000037675 7 1 -0.000300565 -0.000056751 0.000261200 8 1 -0.000188637 -0.000044886 0.000142065 9 8 0.003593907 0.000391975 -0.002671836 10 8 0.001035587 0.000643389 0.000344634 11 16 0.002954289 0.001241670 -0.003217738 12 6 -0.001288612 -0.000368475 0.000897514 13 6 -0.001114063 -0.000322244 0.000842263 14 6 0.000025068 -0.000059943 -0.000212574 15 1 0.000026338 0.000006456 -0.000045366 16 1 0.000067843 0.000001386 -0.000064178 17 6 0.000220340 0.000057443 -0.000126016 18 1 0.000128460 0.000003506 -0.000081081 19 1 0.000023699 0.000016281 -0.000021570 ------------------------------------------------------------------- Cartesian Forces: Max 0.003593907 RMS 0.001039069 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000083 at pt 69 Maximum DWI gradient std dev = 0.005663435 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 4.88086 # 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 0.160694 -1.286086 1.641484 2 6 0 0.004696 0.054006 1.679031 3 6 0 -1.274601 -1.492194 -0.314854 4 6 0 -0.496441 -2.082988 0.614909 5 1 0 0.796222 -1.811844 2.353183 6 1 0 -0.302051 -3.153482 0.606673 7 1 0 -1.718730 -2.063774 -1.131017 8 1 0 0.511154 0.667013 2.425867 9 8 0 1.047838 -0.768966 -1.398326 10 8 0 1.909976 1.561169 -0.590746 11 16 0 1.678323 0.169180 -0.549677 12 6 0 -1.575330 -0.047957 -0.288709 13 6 0 -0.915586 0.762309 0.770054 14 6 0 -1.151811 2.074200 0.938184 15 1 0 -0.677811 2.670720 1.704240 16 1 0 -1.826537 2.645951 0.317142 17 6 0 -2.425121 0.480088 -1.185000 18 1 0 -2.692372 1.526451 -1.215031 19 1 0 -2.908316 -0.100810 -1.957199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349664 0.000000 3 C 2.435120 2.828942 0.000000 4 C 1.456274 2.439311 1.348715 0.000000 5 H 1.089418 2.135975 3.392478 2.183138 0.000000 6 H 2.184521 3.395884 2.134232 1.088031 2.460995 7 H 3.438574 3.918106 1.090905 2.131341 4.304428 8 H 2.133700 1.090890 3.919522 3.443446 2.496252 9 O 3.208564 3.351948 2.662836 2.857371 3.901887 10 O 4.018669 3.324683 4.420484 4.530378 4.613500 11 S 3.036805 2.789522 3.396332 3.340377 3.623418 12 C 2.876176 2.525644 1.475447 2.474243 3.964234 13 C 2.472588 1.474738 2.527588 2.880186 3.473161 14 C 3.675436 2.442856 3.782109 4.220928 4.571476 15 H 4.045163 2.704374 4.665056 4.880294 4.763116 16 H 4.600422 3.453452 4.222357 4.921452 5.558441 17 C 4.218391 3.779977 2.443511 3.678157 5.305539 18 H 4.920368 4.221121 3.454361 4.604220 6.003886 19 H 4.875881 4.661735 2.702271 4.044986 5.935540 6 7 8 9 10 6 H 0.000000 7 H 2.492791 0.000000 8 H 4.308938 5.008093 0.000000 9 O 3.395311 3.066248 4.120014 0.000000 10 O 5.343670 5.157480 3.443279 2.612469 0.000000 11 S 4.037216 4.106581 3.234807 1.413448 1.411730 12 C 3.473793 2.189421 3.497645 2.938046 3.850697 13 C 3.966931 3.499408 2.187781 3.301774 3.236318 14 C 5.306661 4.661096 2.637960 4.287346 3.460545 15 H 5.938617 5.615836 2.439103 4.943199 3.632452 16 H 6.003442 4.928518 3.718564 4.781896 3.995315 17 C 4.573877 2.640669 4.657791 3.696903 4.507210 18 H 5.561835 3.720853 4.925175 4.392233 4.644625 19 H 4.762863 2.439450 5.611915 4.050917 5.276865 11 12 13 14 15 11 S 0.000000 12 C 3.271317 0.000000 13 C 2.970161 1.487539 0.000000 14 C 3.721894 2.487606 1.343551 0.000000 15 H 4.109648 3.488350 2.138053 1.080441 0.000000 16 H 4.378335 2.772598 2.140810 1.080670 1.801173 17 C 4.163959 1.343247 2.486077 2.944558 4.024881 18 H 4.624700 2.141171 2.771541 2.703644 3.726922 19 H 4.805338 2.136236 3.486238 4.024826 5.105160 16 17 18 19 16 H 0.000000 17 C 2.702905 0.000000 18 H 2.085786 1.080371 0.000000 19 H 3.726603 1.080375 1.801506 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2388720 0.9757312 0.8556139 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7530383161 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_exo_split_TSPM6_IRC.chk" B after Tr= -0.000280 -0.000093 0.000172 Rot= 1.000000 0.000067 0.000024 0.000068 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.706255955384E-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=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=7.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.12D-06 Max=5.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.03D-07 Max=3.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.36D-08 Max=7.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.36D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000503850 -0.000193212 0.000390831 2 6 -0.001387816 -0.000364492 0.001097556 3 6 -0.002016539 -0.000532995 0.001484817 4 6 -0.000856518 -0.000244132 0.000613984 5 1 -0.000006624 -0.000007836 -0.000002569 6 1 -0.000057758 -0.000016059 0.000044370 7 1 -0.000262553 -0.000047822 0.000231563 8 1 -0.000159405 -0.000038732 0.000119479 9 8 0.003350321 0.000398101 -0.002491560 10 8 0.000950650 0.000580858 0.000297150 11 16 0.002777873 0.001127366 -0.002944850 12 6 -0.001160760 -0.000324527 0.000800295 13 6 -0.000999170 -0.000281606 0.000746714 14 6 -0.000021134 -0.000073605 -0.000138465 15 1 0.000020245 0.000002716 -0.000035676 16 1 0.000053057 -0.000000861 -0.000049478 17 6 0.000153977 0.000010196 -0.000080342 18 1 0.000108701 -0.000002794 -0.000068565 19 1 0.000017304 0.000009436 -0.000015254 ------------------------------------------------------------------- Cartesian Forces: Max 0.003350321 RMS 0.000955065 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000075 at pt 69 Maximum DWI gradient std dev = 0.005545849 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30506 NET REACTION COORDINATE UP TO THIS POINT = 5.18592 # 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 0.156667 -1.287538 1.644660 2 6 0 -0.005582 0.051349 1.687047 3 6 0 -1.289634 -1.496017 -0.303743 4 6 0 -0.503193 -2.084950 0.619807 5 1 0 0.795462 -1.812970 2.353608 6 1 0 -0.307807 -3.155323 0.611176 7 1 0 -1.743151 -2.069628 -1.113288 8 1 0 0.497841 0.663968 2.436225 9 8 0 1.066896 -0.766687 -1.412590 10 8 0 1.915387 1.564563 -0.589117 11 16 0 1.686299 0.172328 -0.557979 12 6 0 -1.583646 -0.050528 -0.282431 13 6 0 -0.922923 0.759908 0.775530 14 6 0 -1.152190 2.073836 0.937413 15 1 0 -0.676118 2.671206 1.701523 16 1 0 -1.822778 2.646533 0.312763 17 6 0 -2.424408 0.480087 -1.185749 18 1 0 -2.683985 1.528200 -1.221380 19 1 0 -2.907155 -0.100283 -1.958609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349347 0.000000 3 C 2.435472 2.829554 0.000000 4 C 1.456573 2.439342 1.348435 0.000000 5 H 1.089379 2.135804 3.392580 2.183242 0.000000 6 H 2.184593 3.395818 2.134094 1.088094 2.460729 7 H 3.439077 3.919129 1.090904 2.131044 4.304626 8 H 2.133389 1.090873 3.920207 3.443544 2.496122 9 O 3.232117 3.380406 2.704570 2.886804 3.918244 10 O 4.027075 3.340787 4.440804 4.542023 4.617531 11 S 3.053293 2.813759 3.421138 3.358029 3.634878 12 C 2.876206 2.525769 1.475241 2.473921 3.964223 13 C 2.472435 1.474597 2.527549 2.879868 3.473165 14 C 3.675886 2.442769 3.781959 4.221087 4.572332 15 H 4.045790 2.704345 4.665109 4.880680 4.764304 16 H 4.600986 3.453382 4.221972 4.921638 5.559442 17 C 4.218727 3.779880 2.443488 3.678385 5.305914 18 H 4.920555 4.220649 3.454295 4.604419 6.004207 19 H 4.876487 4.661859 2.702411 4.045512 5.936151 6 7 8 9 10 6 H 0.000000 7 H 2.492533 0.000000 8 H 4.308927 5.009355 0.000000 9 O 3.419213 3.111849 4.145356 0.000000 10 O 5.353561 5.183338 3.460231 2.613957 0.000000 11 S 4.051745 4.134714 3.258742 1.412717 1.411300 12 C 3.473622 2.189185 3.497740 2.969094 3.865980 13 C 3.966663 3.499526 2.187620 3.328325 3.250498 14 C 5.306931 4.660784 2.637568 4.302956 3.464055 15 H 5.939103 5.615802 2.438641 4.955291 3.631472 16 H 6.003809 4.927691 3.718189 4.793447 3.994737 17 C 4.574401 2.640154 4.657472 3.714177 4.512856 18 H 5.562361 3.720379 4.924326 4.401383 4.642768 19 H 4.763787 2.438810 5.611830 4.066364 5.282436 11 12 13 14 15 11 S 0.000000 12 C 3.289093 0.000000 13 C 2.988568 1.487496 0.000000 14 C 3.729471 2.487388 1.343569 0.000000 15 H 4.114700 3.488196 2.138091 1.080443 0.000000 16 H 4.381040 2.772287 2.140852 1.080675 1.801136 17 C 4.169739 1.343285 2.485834 2.943874 4.024159 18 H 4.623621 2.141203 2.771148 2.702684 3.725769 19 H 4.809980 2.136287 3.486061 4.024132 5.104433 16 17 18 19 16 H 0.000000 17 C 2.702033 0.000000 18 H 2.084692 1.080365 0.000000 19 H 3.725587 1.080364 1.801462 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2363649 0.9673075 0.8498836 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2691803056 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_exo_split_TSPM6_IRC.chk" B after Tr= -0.000307 -0.000106 0.000195 Rot= 1.000000 0.000066 0.000021 0.000065 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758387402772E-02 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.03D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.24D-08 Max=7.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.33D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000535012 -0.000186773 0.000395250 2 6 -0.001208059 -0.000316915 0.000940200 3 6 -0.001798300 -0.000463204 0.001322977 4 6 -0.000871666 -0.000232837 0.000622788 5 1 -0.000015848 -0.000008618 0.000004255 6 1 -0.000066239 -0.000017118 0.000050070 7 1 -0.000228737 -0.000040267 0.000203585 8 1 -0.000133189 -0.000032820 0.000099536 9 8 0.003119887 0.000402215 -0.002318433 10 8 0.000872456 0.000523248 0.000252292 11 16 0.002615056 0.001020676 -0.002697025 12 6 -0.001039908 -0.000285732 0.000710281 13 6 -0.000891468 -0.000246716 0.000658041 14 6 -0.000065652 -0.000083392 -0.000074184 15 1 0.000014017 -0.000000228 -0.000026861 16 1 0.000039443 -0.000002577 -0.000036777 17 6 0.000091755 -0.000025681 -0.000039375 18 1 0.000090601 -0.000007330 -0.000057138 19 1 0.000010861 0.000004068 -0.000009482 ------------------------------------------------------------------- Cartesian Forces: Max 0.003119887 RMS 0.000878356 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000066 at pt 69 Maximum DWI gradient std dev = 0.005342131 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30506 NET REACTION COORDINATE UP TO THIS POINT = 5.49098 # 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 0.152018 -1.289050 1.648162 2 6 0 -0.015352 0.048797 1.694553 3 6 0 -1.304265 -1.499671 -0.292917 4 6 0 -0.510684 -2.086981 0.625197 5 1 0 0.793686 -1.814189 2.354672 6 1 0 -0.314914 -3.157341 0.616591 7 1 0 -1.766415 -2.075120 -1.096243 8 1 0 0.485688 0.661091 2.445564 9 8 0 1.086279 -0.764199 -1.427115 10 8 0 1.920824 1.567922 -0.587613 11 16 0 1.694524 0.175448 -0.566291 12 6 0 -1.591785 -0.052999 -0.276344 13 6 0 -0.930074 0.757613 0.780805 14 6 0 -1.152969 2.073327 0.937068 15 1 0 -0.674911 2.671422 1.699372 16 1 0 -1.819868 2.646872 0.309250 17 6 0 -2.424106 0.479813 -1.186205 18 1 0 -2.676453 1.529489 -1.227172 19 1 0 -2.906502 -0.100176 -1.959556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349074 0.000000 3 C 2.435757 2.830033 0.000000 4 C 1.456820 2.439349 1.348198 0.000000 5 H 1.089341 2.135654 3.392646 2.183318 0.000000 6 H 2.184645 3.395741 2.133985 1.088150 2.460482 7 H 3.439484 3.919922 1.090897 2.130811 4.304766 8 H 2.133128 1.090854 3.920727 3.443602 2.496024 9 O 3.256630 3.408718 2.746274 2.917537 3.935734 10 O 4.036045 3.356307 4.460736 4.554279 4.622354 11 S 3.070486 2.837452 3.445794 3.376562 3.647217 12 C 2.876177 2.525854 1.475059 2.473588 3.964153 13 C 2.472259 1.474473 2.527495 2.879552 3.473122 14 C 3.676171 2.442679 3.781808 4.221133 4.572948 15 H 4.046205 2.704293 4.665117 4.880904 4.765176 16 H 4.601359 3.453308 4.221643 4.921702 5.560169 17 C 4.218878 3.779766 2.443433 3.678423 5.306076 18 H 4.920565 4.220235 3.454206 4.604420 6.004303 19 H 4.876843 4.661915 2.702486 4.045774 5.936480 6 7 8 9 10 6 H 0.000000 7 H 2.492360 0.000000 8 H 4.308889 5.010311 0.000000 9 O 3.444881 3.156873 4.170108 0.000000 10 O 5.364396 5.208281 3.475934 2.615343 0.000000 11 S 4.067497 4.162211 3.281525 1.412061 1.410904 12 C 3.473424 2.188996 3.497800 3.000350 3.881069 13 C 3.966391 3.499594 2.187492 3.355070 3.264473 14 C 5.307065 4.660503 2.637266 4.319160 3.468182 15 H 5.939401 5.615737 2.438283 4.967917 3.631233 16 H 6.004018 4.927015 3.717896 4.805835 3.995156 17 C 4.574676 2.639761 4.657200 3.732078 4.518928 18 H 5.562617 3.720016 4.923641 4.411250 4.641710 19 H 4.764359 2.438342 5.611735 4.082489 5.288464 11 12 13 14 15 11 S 0.000000 12 C 3.306975 0.000000 13 C 3.007008 1.487454 0.000000 14 C 3.737680 2.487206 1.343579 0.000000 15 H 4.120357 3.488063 2.138115 1.080446 0.000000 16 H 4.384685 2.772048 2.140887 1.080677 1.801102 17 C 4.176128 1.343314 2.485645 2.943359 4.023603 18 H 4.623379 2.141225 2.770849 2.701980 3.724895 19 H 4.815247 2.136331 3.485922 4.023609 5.103872 16 17 18 19 16 H 0.000000 17 C 2.701413 0.000000 18 H 2.083957 1.080359 0.000000 19 H 3.724853 1.080355 1.801421 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2339846 0.9587762 0.8440536 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7842509077 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_exo_split_TSPM6_IRC.chk" B after Tr= -0.000336 -0.000118 0.000219 Rot= 1.000000 0.000065 0.000018 0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.806038826403E-02 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=7.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.92D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.13D-08 Max=7.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000557573 -0.000181723 0.000399406 2 6 -0.001049738 -0.000274377 0.000803861 3 6 -0.001600245 -0.000401284 0.001174239 4 6 -0.000875400 -0.000223063 0.000626280 5 1 -0.000023574 -0.000009507 0.000010410 6 1 -0.000072563 -0.000017803 0.000054549 7 1 -0.000198819 -0.000033944 0.000177551 8 1 -0.000110256 -0.000027413 0.000082241 9 8 0.002899613 0.000403352 -0.002151051 10 8 0.000801172 0.000470264 0.000210497 11 16 0.002464199 0.000922139 -0.002473556 12 6 -0.000927537 -0.000251758 0.000628253 13 6 -0.000792583 -0.000217018 0.000577552 14 6 -0.000106569 -0.000089657 -0.000019971 15 1 0.000007992 -0.000002425 -0.000019069 16 1 0.000027282 -0.000003843 -0.000026054 17 6 0.000035519 -0.000051628 -0.000003819 18 1 0.000074290 -0.000010351 -0.000046880 19 1 0.000004791 0.000000039 -0.000004438 ------------------------------------------------------------------- Cartesian Forces: Max 0.002899613 RMS 0.000808330 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 68 Maximum DWI gradient std dev = 0.005075251 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30506 NET REACTION COORDINATE UP TO THIS POINT = 5.79604 # 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 0.146754 -1.290634 1.652014 2 6 0 -0.024624 0.046354 1.701568 3 6 0 -1.318460 -1.503154 -0.282415 4 6 0 -0.518874 -2.089085 0.631066 5 1 0 0.790885 -1.815523 2.356409 6 1 0 -0.323310 -3.159538 0.622903 7 1 0 -1.788472 -2.080247 -1.079966 8 1 0 0.474688 0.658401 2.453903 9 8 0 1.105924 -0.761504 -1.441843 10 8 0 1.926287 1.571240 -0.586251 11 16 0 1.703004 0.178533 -0.574619 12 6 0 -1.599717 -0.055371 -0.270471 13 6 0 -0.937018 0.755422 0.785865 14 6 0 -1.154178 2.072681 0.937142 15 1 0 -0.674259 2.671387 1.697799 16 1 0 -1.817839 2.646972 0.306583 17 6 0 -2.424236 0.479300 -1.186357 18 1 0 -2.669816 1.530364 -1.232365 19 1 0 -2.906404 -0.100437 -1.960029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348838 0.000000 3 C 2.435987 2.830403 0.000000 4 C 1.457024 2.439336 1.347998 0.000000 5 H 1.089306 2.135523 3.392685 2.183373 0.000000 6 H 2.184681 3.395656 2.133901 1.088202 2.460254 7 H 3.439812 3.920527 1.090887 2.130631 4.304863 8 H 2.132910 1.090835 3.921114 3.443629 2.495954 9 O 3.282063 3.436831 2.787822 2.949473 3.954355 10 O 4.045601 3.371267 4.480245 4.567127 4.628018 11 S 3.088407 2.860628 3.470260 3.395955 3.660484 12 C 2.876105 2.525907 1.474898 2.473253 3.964040 13 C 2.472069 1.474366 2.527427 2.879241 3.473042 14 C 3.676324 2.442589 3.781654 4.221089 4.573371 15 H 4.046452 2.704226 4.665087 4.880999 4.765792 16 H 4.601582 3.453233 4.221356 4.921670 5.560674 17 C 4.218887 3.779642 2.443353 3.678319 5.306073 18 H 4.920441 4.219869 3.454099 4.604274 6.004225 19 H 4.877007 4.661920 2.702512 4.045836 5.936591 6 7 8 9 10 6 H 0.000000 7 H 2.492255 0.000000 8 H 4.308830 5.011020 0.000000 9 O 3.472240 3.201182 4.194213 0.000000 10 O 5.376151 5.232260 3.490408 2.616625 0.000000 11 S 4.084449 4.189018 3.303177 1.411472 1.410540 12 C 3.473209 2.188843 3.497833 3.031704 3.895932 13 C 3.966120 3.499617 2.187391 3.381917 3.278228 14 C 5.307090 4.660244 2.637036 4.335924 3.472957 15 H 5.939550 5.615646 2.438008 4.981079 3.631811 16 H 6.004102 4.926458 3.717671 4.819034 3.996602 17 C 4.574763 2.639469 4.656965 3.750586 4.525429 18 H 5.562670 3.719746 4.923088 4.421849 4.641475 19 H 4.764663 2.438018 5.611632 4.099305 5.294966 11 12 13 14 15 11 S 0.000000 12 C 3.324934 0.000000 13 C 3.025465 1.487414 0.000000 14 C 3.746559 2.487055 1.343583 0.000000 15 H 4.126692 3.487946 2.138127 1.080449 0.000000 16 H 4.389310 2.771864 2.140915 1.080676 1.801070 17 C 4.183156 1.343336 2.485501 2.942984 4.023185 18 H 4.624028 2.141240 2.770627 2.701486 3.724251 19 H 4.821185 2.136368 3.485815 4.023224 5.103448 16 17 18 19 16 H 0.000000 17 C 2.700998 0.000000 18 H 2.083517 1.080353 0.000000 19 H 3.724347 1.080347 1.801383 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2317221 0.9501551 0.8381307 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2987891383 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_exo_split_TSPM6_IRC.chk" B after Tr= -0.000367 -0.000128 0.000243 Rot= 1.000000 0.000064 0.000016 0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.849640327624E-02 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.17D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.87D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.03D-08 Max=7.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.26D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000571515 -0.000176954 0.000402105 2 6 -0.000912508 -0.000237287 0.000687681 3 6 -0.001421127 -0.000346905 0.001038813 4 6 -0.000867719 -0.000213762 0.000623356 5 1 -0.000029819 -0.000010349 0.000015761 6 1 -0.000076745 -0.000018009 0.000057660 7 1 -0.000172490 -0.000028693 0.000153703 8 1 -0.000090721 -0.000022699 0.000067522 9 8 0.002687521 0.000400979 -0.001988908 10 8 0.000736655 0.000421590 0.000171913 11 16 0.002323954 0.000831970 -0.002272897 12 6 -0.000824660 -0.000222203 0.000554566 13 6 -0.000703529 -0.000191816 0.000505994 14 6 -0.000142336 -0.000092904 0.000024403 15 1 0.000002436 -0.000003979 -0.000012364 16 1 0.000016787 -0.000004740 -0.000017209 17 6 -0.000013423 -0.000069259 0.000025937 18 1 0.000059839 -0.000012133 -0.000037825 19 1 -0.000000600 -0.000002847 -0.000000213 ------------------------------------------------------------------- Cartesian Forces: Max 0.002687521 RMS 0.000744337 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.004774382 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30506 NET REACTION COORDINATE UP TO THIS POINT = 6.10109 # 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 0.140895 -1.292295 1.656226 2 6 0 -0.033427 0.044018 1.708132 3 6 0 -1.332191 -1.506470 -0.272267 4 6 0 -0.527705 -2.091260 0.637384 5 1 0 0.787078 -1.816984 2.358837 6 1 0 -0.332891 -3.161904 0.630059 7 1 0 -1.809301 -2.085015 -1.064518 8 1 0 0.464779 0.655903 2.461302 9 8 0 1.125755 -0.758613 -1.456710 10 8 0 1.931780 1.574507 -0.585047 11 16 0 1.711745 0.181576 -0.582971 12 6 0 -1.607423 -0.057646 -0.264822 13 6 0 -0.943753 0.753328 0.790711 14 6 0 -1.155828 2.071909 0.937619 15 1 0 -0.674205 2.671126 1.696799 16 1 0 -1.816688 2.646846 0.304718 17 6 0 -2.424801 0.478583 -1.186205 18 1 0 -2.664085 1.530875 -1.236941 19 1 0 -2.906875 -0.101006 -1.960036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348634 0.000000 3 C 2.436174 2.830686 0.000000 4 C 1.457192 2.439308 1.347829 0.000000 5 H 1.089272 2.135409 3.392703 2.183411 0.000000 6 H 2.184703 3.395564 2.133836 1.088248 2.460044 7 H 3.440075 3.920982 1.090875 2.130493 4.304926 8 H 2.132727 1.090815 3.921398 3.443632 2.495905 9 O 3.308344 3.464700 2.829080 2.982467 3.974072 10 O 4.055753 3.385721 4.499306 4.580529 4.634545 11 S 3.107067 2.883348 3.494507 3.416165 3.674709 12 C 2.876005 2.525935 1.474754 2.472924 3.963899 13 C 2.471873 1.474272 2.527350 2.878938 3.472938 14 C 3.676378 2.442502 3.781497 4.220977 4.573645 15 H 4.046571 2.704149 4.665027 4.880998 4.766211 16 H 4.601689 3.453159 4.221100 4.921564 5.561006 17 C 4.218794 3.779511 2.443259 3.678117 5.305952 18 H 4.920225 4.219545 3.453983 4.604028 6.004024 19 H 4.877031 4.661888 2.702503 4.045758 5.936543 6 7 8 9 10 6 H 0.000000 7 H 2.492201 0.000000 8 H 4.308756 5.011535 0.000000 9 O 3.501152 3.244643 4.217649 0.000000 10 O 5.388767 5.255252 3.503737 2.617808 0.000000 11 S 4.102540 4.215102 3.323779 1.410942 1.410204 12 C 3.472990 2.188720 3.497846 3.063041 3.910554 13 C 3.965855 3.499606 2.187311 3.408773 3.291768 14 C 5.307034 4.659999 2.636864 4.353193 3.478397 15 H 5.939584 5.615531 2.437801 4.994756 3.633257 16 H 6.004089 4.925990 3.717500 4.832986 3.999076 17 C 4.574719 2.639258 4.656761 3.769652 4.532355 18 H 5.562582 3.719549 4.922638 4.433164 4.642073 19 H 4.764776 2.437809 5.611524 4.116782 5.301936 11 12 13 14 15 11 S 0.000000 12 C 3.342951 0.000000 13 C 3.043940 1.487376 0.000000 14 C 3.756132 2.486927 1.343582 0.000000 15 H 4.133759 3.487843 2.138130 1.080452 0.000000 16 H 4.394927 2.771723 2.140938 1.080673 1.801041 17 C 4.190837 1.343352 2.485394 2.942721 4.022877 18 H 4.625599 2.141249 2.770468 2.701161 3.723792 19 H 4.827816 2.136400 3.485735 4.022951 5.103134 16 17 18 19 16 H 0.000000 17 C 2.700744 0.000000 18 H 2.083311 1.080346 0.000000 19 H 3.724018 1.080340 1.801346 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2295678 0.9414634 0.8321242 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.8134181051 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_exo_split_TSPM6_IRC.chk" B after Tr= -0.000397 -0.000137 0.000266 Rot= 1.000000 0.000062 0.000013 0.000057 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.889576234084E-02 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.83D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.93D-08 Max=7.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=2.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000577208 -0.000171612 0.000402485 2 6 -0.000795548 -0.000205705 0.000590444 3 6 -0.001259796 -0.000299629 0.000916697 4 6 -0.000849261 -0.000204156 0.000613479 5 1 -0.000034654 -0.000011019 0.000020228 6 1 -0.000078881 -0.000017703 0.000059348 7 1 -0.000149421 -0.000024355 0.000132205 8 1 -0.000074555 -0.000018777 0.000055274 9 8 0.002482629 0.000394957 -0.001832285 10 8 0.000678533 0.000376942 0.000136459 11 16 0.002193224 0.000750060 -0.002092909 12 6 -0.000731818 -0.000196570 0.000489199 13 6 -0.000624756 -0.000170406 0.000443583 14 6 -0.000171909 -0.000093704 0.000059537 15 1 -0.000002472 -0.000005004 -0.000006738 16 1 0.000008070 -0.000005339 -0.000010106 17 6 -0.000054334 -0.000080225 0.000049911 18 1 0.000047275 -0.000012960 -0.000029979 19 1 -0.000005117 -0.000004795 0.000003167 ------------------------------------------------------------------- Cartesian Forces: Max 0.002482629 RMS 0.000685745 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.004468319 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30506 NET REACTION COORDINATE UP TO THIS POINT = 6.40616 # 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 0.134473 -1.294034 1.660801 2 6 0 -0.041816 0.041780 1.714301 3 6 0 -1.345441 -1.509623 -0.262492 4 6 0 -0.537096 -2.093499 0.644108 5 1 0 0.782303 -1.818575 2.361954 6 1 0 -0.343518 -3.164418 0.637977 7 1 0 -1.828902 -2.089436 -1.049933 8 1 0 0.455849 0.653588 2.467863 9 8 0 1.145689 -0.755538 -1.471649 10 8 0 1.937309 1.577716 -0.584018 11 16 0 1.720750 0.184571 -0.591360 12 6 0 -1.614898 -0.059828 -0.259398 13 6 0 -0.950290 0.751322 0.795358 14 6 0 -1.157916 2.071022 0.938476 15 1 0 -0.674767 2.670665 1.696352 16 1 0 -1.816378 2.646513 0.303588 17 6 0 -2.425792 0.477697 -1.185759 18 1 0 -2.659249 1.531069 -1.240896 19 1 0 -2.907901 -0.101827 -1.959607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348458 0.000000 3 C 2.436325 2.830901 0.000000 4 C 1.457331 2.439268 1.347685 0.000000 5 H 1.089239 2.135309 3.392707 2.183436 0.000000 6 H 2.184715 3.395468 2.133786 1.088291 2.459850 7 H 3.440288 3.921320 1.090863 2.130388 4.304966 8 H 2.132572 1.090795 3.921602 3.443618 2.495872 9 O 3.335383 3.492300 2.869918 3.016344 3.994823 10 O 4.066495 3.399751 4.517908 4.594431 4.641938 11 S 3.126464 2.905701 3.518519 3.437129 3.689897 12 C 2.875887 2.525946 1.474626 2.472609 3.963742 13 C 2.471676 1.474189 2.527264 2.878648 3.472819 14 C 3.676361 2.442419 3.781337 4.220818 4.573807 15 H 4.046600 2.704069 4.664942 4.880925 4.766482 16 H 4.601712 3.453088 4.220864 4.921405 5.561207 17 C 4.218636 3.779381 2.443158 3.677857 5.305752 18 H 4.919953 4.219258 3.453863 4.603723 6.003743 19 H 4.876962 4.661832 2.702475 4.045591 5.936390 6 7 8 9 10 6 H 0.000000 7 H 2.492186 0.000000 8 H 4.308670 5.011902 0.000000 9 O 3.531425 3.287144 4.240433 0.000000 10 O 5.402155 5.277256 3.516066 2.618898 0.000000 11 S 4.121675 4.240452 3.343471 1.410465 1.409895 12 C 3.472775 2.188619 3.497844 3.094254 3.924934 13 C 3.965597 3.499567 2.187247 3.435560 3.305122 14 C 5.306918 4.659765 2.636737 4.370897 3.484503 15 H 5.939535 5.615396 2.437647 5.008908 3.635598 16 H 6.004003 4.925585 3.717372 4.847603 4.002542 17 C 4.574591 2.639110 4.656581 3.789205 4.539690 18 H 5.562407 3.719408 4.922267 4.445151 4.643492 19 H 4.764763 2.437690 5.611414 4.134856 5.309348 11 12 13 14 15 11 S 0.000000 12 C 3.361024 0.000000 13 C 3.062458 1.487340 0.000000 14 C 3.766406 2.486817 1.343577 0.000000 15 H 4.141593 3.487750 2.138125 1.080454 0.000000 16 H 4.401518 2.771611 2.140956 1.080668 1.801013 17 C 4.199172 1.343364 2.485318 2.942544 4.022656 18 H 4.628104 2.141252 2.770358 2.700966 3.723477 19 H 4.835136 2.136430 3.485677 4.022761 5.102905 16 17 18 19 16 H 0.000000 17 C 2.700611 0.000000 18 H 2.083286 1.080340 0.000000 19 H 3.723822 1.080333 1.801311 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2275117 0.9327204 0.8260447 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3287512770 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_exo_split_TSPM6_IRC.chk" B after Tr= -0.000426 -0.000144 0.000288 Rot= 1.000000 0.000060 0.000012 0.000054 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.926185673069E-02 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.55D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.79D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.84D-08 Max=7.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.20D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.17D-09 Max=2.55D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000575334 -0.000165201 0.000400072 2 6 -0.000697619 -0.000179354 0.000510632 3 6 -0.001115069 -0.000258906 0.000807558 4 6 -0.000821238 -0.000193777 0.000596733 5 1 -0.000038182 -0.000011447 0.000023779 6 1 -0.000079143 -0.000016926 0.000059652 7 1 -0.000129280 -0.000020783 0.000113115 8 1 -0.000061589 -0.000015651 0.000045345 9 8 0.002284814 0.000385493 -0.001681960 10 8 0.000626285 0.000336037 0.000103970 11 16 0.002071089 0.000676050 -0.001931294 12 6 -0.000649112 -0.000174360 0.000431832 13 6 -0.000556221 -0.000152124 0.000390162 14 6 -0.000194793 -0.000092591 0.000086258 15 1 -0.000006620 -0.000005617 -0.000002138 16 1 0.000001142 -0.000005702 -0.000004579 17 6 -0.000087007 -0.000086041 0.000068414 18 1 0.000036551 -0.000013092 -0.000023290 19 1 -0.000008672 -0.000006008 0.000005738 ------------------------------------------------------------------- Cartesian Forces: Max 0.002284814 RMS 0.000631985 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000043 at pt 68 Maximum DWI gradient std dev = 0.004180057 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 6.71122 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.127526 -1.295847 1.665731 2 6 0 -0.049864 0.039628 1.720149 3 6 0 -1.358203 -1.512619 -0.253098 4 6 0 -0.546957 -2.095789 0.651181 5 1 0 0.776614 -1.820294 2.365743 6 1 0 -0.355023 -3.167051 0.646549 7 1 0 -1.847301 -2.093529 -1.036220 8 1 0 0.447741 0.651437 2.473721 9 8 0 1.165638 -0.752294 -1.486597 10 8 0 1.942883 1.580862 -0.583179 11 16 0 1.730027 0.187516 -0.599799 12 6 0 -1.622147 -0.061924 -0.254189 13 6 0 -0.956652 0.749394 0.799831 14 6 0 -1.160426 2.070037 0.939682 15 1 0 -0.675943 2.670032 1.696429 16 1 0 -1.816840 2.645997 0.303111 17 6 0 -2.427185 0.476674 -1.185036 18 1 0 -2.655277 1.530994 -1.244247 19 1 0 -2.909443 -0.102849 -1.958784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348303 0.000000 3 C 2.436450 2.831064 0.000000 4 C 1.457445 2.439221 1.347563 0.000000 5 H 1.089208 2.135220 3.392703 2.183451 0.000000 6 H 2.184718 3.395369 2.133747 1.088330 2.459672 7 H 3.440462 3.921570 1.090850 2.130310 4.304990 8 H 2.132440 1.090776 3.921749 3.443592 2.495850 9 O 3.363079 3.519632 2.910221 3.050910 4.016527 10 O 4.077814 3.413468 4.536050 4.608764 4.650181 11 S 3.146586 2.927805 3.542291 3.458770 3.706040 12 C 2.875764 2.525945 1.474511 2.472313 3.963579 13 C 2.471485 1.474116 2.527173 2.878370 3.472691 14 C 3.676295 2.442343 3.781173 4.220626 4.573888 15 H 4.046567 2.703990 4.664837 4.880802 4.766647 16 H 4.601676 3.453022 4.220640 4.921208 5.561313 17 C 4.218442 3.779254 2.443055 3.677569 5.305508 18 H 4.919654 4.219004 3.453745 4.603391 6.003418 19 H 4.876837 4.661763 2.702436 4.045376 5.936174 6 7 8 9 10 6 H 0.000000 7 H 2.492198 0.000000 8 H 4.308577 5.012159 0.000000 9 O 3.562832 3.328596 4.262623 0.000000 10 O 5.416205 5.298291 3.527594 2.619903 0.000000 11 S 4.141731 4.265080 3.362440 1.410032 1.409609 12 C 3.472570 2.188535 3.497830 3.125249 3.939089 13 C 3.965349 3.499507 2.187195 3.462216 3.318337 14 C 5.306759 4.659536 2.636646 4.388958 3.491264 15 H 5.939425 5.615244 2.437535 5.023484 3.638839 16 H 6.003864 4.925225 3.717276 4.862778 4.006937 17 C 4.574417 2.639007 4.656420 3.809157 4.547412 18 H 5.562185 3.719310 4.921953 4.457749 4.645705 19 H 4.764678 2.437638 5.611304 4.153435 5.317165 11 12 13 14 15 11 S 0.000000 12 C 3.379163 0.000000 13 C 3.081058 1.487306 0.000000 14 C 3.777381 2.486720 1.343570 0.000000 15 H 4.150209 3.487664 2.138115 1.080455 0.000000 16 H 4.409041 2.771521 2.140971 1.080662 1.800988 17 C 4.208150 1.343373 2.485264 2.942433 4.022500 18 H 4.631537 2.141252 2.770285 2.700869 3.723271 19 H 4.843122 2.136457 3.485637 4.022636 5.102741 16 17 18 19 16 H 0.000000 17 C 2.700567 0.000000 18 H 2.083393 1.080334 0.000000 19 H 3.723721 1.080327 1.801278 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2255436 0.9239434 0.8199029 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8453183595 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_exo_split_TSPM6_IRC.chk" B after Tr= -0.000453 -0.000149 0.000308 Rot= 1.000000 0.000057 0.000010 0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.959766723935E-02 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.45D-06 Max=5.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.75D-08 Max=7.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000566897 -0.000157580 0.000394780 2 6 -0.000617069 -0.000157705 0.000446436 3 6 -0.000985732 -0.000224057 0.000710755 4 6 -0.000785171 -0.000182460 0.000573754 5 1 -0.000040543 -0.000011599 0.000026437 6 1 -0.000077767 -0.000015778 0.000058699 7 1 -0.000111735 -0.000017842 0.000096387 8 1 -0.000051527 -0.000013250 0.000037550 9 8 0.002094575 0.000373001 -0.001538995 10 8 0.000579313 0.000298612 0.000074250 11 16 0.001956752 0.000609434 -0.001785772 12 6 -0.000576255 -0.000155096 0.000381990 13 6 -0.000497479 -0.000136399 0.000345219 14 6 -0.000211000 -0.000090030 0.000105565 15 1 -0.000009974 -0.000005918 0.000001516 16 1 -0.000004082 -0.000005875 -0.000000441 17 6 -0.000111713 -0.000088039 0.000081980 18 1 0.000027564 -0.000012749 -0.000017677 19 1 -0.000011263 -0.000006668 0.000007566 ------------------------------------------------------------------- Cartesian Forces: Max 0.002094575 RMS 0.000582579 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.003922722 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 7.01630 # 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 0.120098 -1.297726 1.671005 2 6 0 -0.057662 0.037549 1.725759 3 6 0 -1.370480 -1.515468 -0.244083 4 6 0 -0.557189 -2.098114 0.658540 5 1 0 0.770077 -1.822130 2.370175 6 1 0 -0.367222 -3.169769 0.655648 7 1 0 -1.864537 -2.097318 -1.023367 8 1 0 0.440268 0.649423 2.479035 9 8 0 1.185519 -0.748897 -1.501501 10 8 0 1.948512 1.583938 -0.582546 11 16 0 1.739582 0.190407 -0.608305 12 6 0 -1.629185 -0.063943 -0.249177 13 6 0 -0.962878 0.747532 0.804165 14 6 0 -1.163329 2.068970 0.941202 15 1 0 -0.677709 2.669254 1.696991 16 1 0 -1.817982 2.645327 0.303191 17 6 0 -2.428949 0.475542 -1.184057 18 1 0 -2.652118 1.530691 -1.247020 19 1 0 -2.911442 -0.104023 -1.957617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348168 0.000000 3 C 2.436554 2.831189 0.000000 4 C 1.457540 2.439168 1.347459 0.000000 5 H 1.089179 2.135142 3.392693 2.183460 0.000000 6 H 2.184713 3.395269 2.133718 1.088365 2.459508 7 H 3.440605 3.921754 1.090837 2.130252 4.305003 8 H 2.132325 1.090756 3.921853 3.443556 2.495836 9 O 3.391332 3.546717 2.949892 3.085967 4.039096 10 O 4.089692 3.426999 4.553744 4.623455 4.659245 11 S 3.167416 2.949797 3.565831 3.481002 3.723114 12 C 2.875641 2.525937 1.474408 2.472039 3.963418 13 C 2.471301 1.474051 2.527080 2.878105 3.472561 14 C 3.676199 2.442273 3.781006 4.220413 4.573912 15 H 4.046493 2.703915 4.664719 4.880646 4.766738 16 H 4.601601 3.452959 4.220424 4.920986 5.561352 17 C 4.218234 3.779136 2.442955 3.677276 5.305245 18 H 4.919350 4.218779 3.453632 4.603056 6.003077 19 H 4.876685 4.661691 2.702395 4.045143 5.935929 6 7 8 9 10 6 H 0.000000 7 H 2.492227 0.000000 8 H 4.308480 5.012338 0.000000 9 O 3.595124 3.368930 4.284316 0.000000 10 O 5.430790 5.318394 3.538558 2.620832 0.000000 11 S 4.162569 4.289013 3.380914 1.409638 1.409342 12 C 3.472378 2.188464 3.497809 3.155952 3.953045 13 C 3.965111 3.499433 2.187152 3.488697 3.331476 14 C 5.306572 4.659311 2.636582 4.407296 3.498659 15 H 5.939274 5.615080 2.437454 5.038425 3.642971 16 H 6.003687 4.924897 3.717206 4.878390 4.012176 17 C 4.574224 2.638938 4.656273 3.829412 4.555494 18 H 5.561944 3.719242 4.921684 4.470877 4.648673 19 H 4.764557 2.437634 5.611196 4.172408 5.325335 11 12 13 14 15 11 S 0.000000 12 C 3.397390 0.000000 13 C 3.099798 1.487274 0.000000 14 C 3.789045 2.486633 1.343562 0.000000 15 H 4.159612 3.487584 2.138101 1.080456 0.000000 16 H 4.417434 2.771443 2.140982 1.080655 1.800965 17 C 4.217753 1.343379 2.485230 2.942368 4.022394 18 H 4.635877 2.141248 2.770241 2.700844 3.723147 19 H 4.851737 2.136482 3.485611 4.022555 5.102626 16 17 18 19 16 H 0.000000 17 C 2.700584 0.000000 18 H 2.083591 1.080328 0.000000 19 H 3.723686 1.080320 1.801247 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2236534 0.9151474 0.8137095 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.3635257959 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_exo_split_TSPM6_IRC.chk" B after Tr= -0.000477 -0.000153 0.000326 Rot= 1.000000 0.000055 0.000009 0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.990582856906E-02 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.36D-06 Max=4.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.31D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=3.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.67D-08 Max=6.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.16D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.11D-09 Max=2.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000553057 -0.000148887 0.000386839 2 6 -0.000551969 -0.000140052 0.000395895 3 6 -0.000870448 -0.000194349 0.000625376 4 6 -0.000742855 -0.000170292 0.000545589 5 1 -0.000041902 -0.000011492 0.000028285 6 1 -0.000075022 -0.000014394 0.000056672 7 1 -0.000096483 -0.000015414 0.000081894 8 1 -0.000044001 -0.000011453 0.000031677 9 8 0.001912792 0.000358037 -0.001404506 10 8 0.000537017 0.000264462 0.000047128 11 16 0.001849476 0.000549559 -0.001654253 12 6 -0.000512602 -0.000138331 0.000339017 13 6 -0.000447745 -0.000122763 0.000307997 14 6 -0.000220951 -0.000086392 0.000118536 15 1 -0.000012559 -0.000005992 0.000004339 16 1 -0.000007768 -0.000005889 0.000002497 17 6 -0.000129131 -0.000087324 0.000091303 18 1 0.000020159 -0.000012111 -0.000013029 19 1 -0.000012951 -0.000006925 0.000008743 ------------------------------------------------------------------- Cartesian Forces: Max 0.001912792 RMS 0.000537140 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.003701015 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 7.32138 # 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 0.112230 -1.299662 1.676608 2 6 0 -0.065308 0.035528 1.731223 3 6 0 -1.382278 -1.518179 -0.235438 4 6 0 -0.567690 -2.100457 0.666119 5 1 0 0.762763 -1.824068 2.375217 6 1 0 -0.379925 -3.172535 0.665144 7 1 0 -1.880658 -2.100828 -1.011350 8 1 0 0.433223 0.647514 2.483981 9 8 0 1.205255 -0.745363 -1.516319 10 8 0 1.954207 1.586940 -0.582136 11 16 0 1.749422 0.193240 -0.616893 12 6 0 -1.636031 -0.065892 -0.244338 13 6 0 -0.969010 0.745724 0.808401 14 6 0 -1.166590 2.067835 0.943002 15 1 0 -0.680032 2.668356 1.697999 16 1 0 -1.819696 2.644534 0.303728 17 6 0 -2.431045 0.474325 -1.182846 18 1 0 -2.649717 1.530200 -1.249250 19 1 0 -2.913825 -0.105312 -1.956164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348048 0.000000 3 C 2.436642 2.831284 0.000000 4 C 1.457619 2.439111 1.347370 0.000000 5 H 1.089150 2.135070 3.392682 2.183463 0.000000 6 H 2.184704 3.395169 2.133694 1.088397 2.459360 7 H 3.440725 3.921889 1.090826 2.130208 4.305009 8 H 2.132224 1.090736 3.921927 3.443514 2.495825 9 O 3.420049 3.573604 2.988851 3.121321 4.062444 10 O 4.102106 3.440486 4.571006 4.638426 4.669095 11 S 3.188934 2.971828 3.589151 3.503737 3.741089 12 C 2.875524 2.525925 1.474316 2.471788 3.963264 13 C 2.471127 1.473993 2.526984 2.877855 3.472431 14 C 3.676084 2.442209 3.780839 4.220190 4.573899 15 H 4.046394 2.703845 4.664591 4.880468 4.766776 16 H 4.601501 3.452902 4.220215 4.920750 5.561345 17 C 4.218028 3.779028 2.442861 3.676992 5.304982 18 H 4.919056 4.218582 3.453524 4.602732 6.002740 19 H 4.876527 4.661621 2.702356 4.044913 5.935679 6 7 8 9 10 6 H 0.000000 7 H 2.492265 0.000000 8 H 4.308381 5.012460 0.000000 9 O 3.628049 3.408099 4.305641 0.000000 10 O 5.445776 5.337606 3.549223 2.621691 0.000000 11 S 4.184038 4.312287 3.399142 1.409277 1.409093 12 C 3.472202 2.188404 3.497782 3.186303 3.966833 13 C 3.964883 3.499350 2.187114 3.514981 3.344612 14 C 5.306366 4.659091 2.636537 4.425832 3.506661 15 H 5.939096 5.614907 2.437398 5.053675 3.647971 16 H 6.003486 4.924591 3.717154 4.894313 4.018159 17 C 4.574030 2.638892 4.656141 3.849873 4.563901 18 H 5.561706 3.719195 4.921449 4.484454 4.652351 19 H 4.764427 2.437661 5.611093 4.191653 5.333798 11 12 13 14 15 11 S 0.000000 12 C 3.415734 0.000000 13 C 3.118745 1.487245 0.000000 14 C 3.801381 2.486553 1.343552 0.000000 15 H 4.169792 3.487509 2.138085 1.080455 0.000000 16 H 4.426622 2.771375 2.140990 1.080648 1.800942 17 C 4.227956 1.343384 2.485210 2.942338 4.022323 18 H 4.641094 2.141242 2.770218 2.700868 3.723081 19 H 4.860931 2.136507 3.485597 4.022507 5.102546 16 17 18 19 16 H 0.000000 17 C 2.700640 0.000000 18 H 2.083846 1.080323 0.000000 19 H 3.723692 1.080313 1.801216 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2218305 0.9063449 0.8074744 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8836479644 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_exo_split_TSPM6_IRC.chk" B after Tr= -0.000498 -0.000156 0.000343 Rot= 1.000000 0.000052 0.000009 0.000045 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101887014690E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.27D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=3.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.58D-08 Max=6.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.14D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=2.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000535100 -0.000139440 0.000376730 2 6 -0.000500210 -0.000125632 0.000356952 3 6 -0.000767869 -0.000169060 0.000550347 4 6 -0.000696094 -0.000157514 0.000513543 5 1 -0.000042443 -0.000011162 0.000029434 6 1 -0.000071205 -0.000012906 0.000053803 7 1 -0.000083210 -0.000013405 0.000069420 8 1 -0.000038605 -0.000010119 0.000027483 9 8 0.001740516 0.000341231 -0.001279396 10 8 0.000498834 0.000233286 0.000022515 11 16 0.001748522 0.000495825 -0.001535042 12 6 -0.000457273 -0.000123650 0.000302188 13 6 -0.000405992 -0.000110842 0.000277579 14 6 -0.000225392 -0.000081971 0.000126281 15 1 -0.000014451 -0.000005898 0.000006448 16 1 -0.000010124 -0.000005776 0.000004434 17 6 -0.000140195 -0.000084762 0.000097117 18 1 0.000014141 -0.000011296 -0.000009214 19 1 -0.000013849 -0.000006910 0.000009376 ------------------------------------------------------------------- Cartesian Forces: Max 0.001748522 RMS 0.000495369 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003514187 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 7.62646 # 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 0.103962 -1.301642 1.682527 2 6 0 -0.072906 0.033548 1.736636 3 6 0 -1.393604 -1.520761 -0.227154 4 6 0 -0.578362 -2.102799 0.673852 5 1 0 0.754737 -1.826092 2.380835 6 1 0 -0.392943 -3.175314 0.674900 7 1 0 -1.895710 -2.104080 -1.000138 8 1 0 0.426390 0.645676 2.488742 9 8 0 1.224778 -0.741707 -1.531021 10 8 0 1.959977 1.589861 -0.581965 11 16 0 1.759551 0.196013 -0.625579 12 6 0 -1.642708 -0.067780 -0.239644 13 6 0 -0.975094 0.743962 0.812583 14 6 0 -1.170169 2.066650 0.945046 15 1 0 -0.682872 2.667363 1.699411 16 1 0 -1.821865 2.643649 0.304618 17 6 0 -2.433433 0.473044 -1.181427 18 1 0 -2.648012 1.529551 -1.250972 19 1 0 -2.916515 -0.106681 -1.954480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347941 0.000000 3 C 2.436719 2.831359 0.000000 4 C 1.457684 2.439052 1.347293 0.000000 5 H 1.089123 2.135005 3.392669 2.183463 0.000000 6 H 2.184691 3.395071 2.133675 1.088426 2.459224 7 H 3.440826 3.921990 1.090814 2.130176 4.305011 8 H 2.132133 1.090715 3.921978 3.443467 2.495815 9 O 3.449151 3.600359 3.027031 3.156794 4.086495 10 O 4.115034 3.454075 4.587850 4.653598 4.679693 11 S 3.211121 2.994054 3.612263 3.526882 3.759932 12 C 2.875416 2.525912 1.474233 2.471560 3.963119 13 C 2.470963 1.473942 2.526890 2.877618 3.472305 14 C 3.675960 2.442151 3.780673 4.219963 4.573859 15 H 4.046281 2.703779 4.664458 4.880280 4.766780 16 H 4.601388 3.452848 4.220012 4.920508 5.561307 17 C 4.217834 3.778934 2.442773 3.676726 5.304731 18 H 4.918783 4.218411 3.453425 4.602430 6.002421 19 H 4.876375 4.661557 2.702320 4.044697 5.935438 6 7 8 9 10 6 H 0.000000 7 H 2.492309 0.000000 8 H 4.308282 5.012543 0.000000 9 O 3.661359 3.446063 4.326748 0.000000 10 O 5.461029 5.355968 3.559862 2.622486 0.000000 11 S 4.205987 4.334935 3.417384 1.408945 1.408859 12 C 3.472041 2.188351 3.497753 3.216258 3.980490 13 C 3.964666 3.499262 2.187081 3.541063 3.357819 14 C 5.306152 4.658878 2.636506 4.444497 3.515239 15 H 5.938902 5.614731 2.437360 5.069179 3.653811 16 H 6.003271 4.924305 3.717115 4.910422 4.024777 17 C 4.573846 2.638860 4.656021 3.870446 4.572602 18 H 5.561481 3.719160 4.921244 4.498394 4.656691 19 H 4.764301 2.437707 5.610996 4.211044 5.342492 11 12 13 14 15 11 S 0.000000 12 C 3.434225 0.000000 13 C 3.137967 1.487217 0.000000 14 C 3.814368 2.486478 1.343542 0.000000 15 H 4.180738 3.487438 2.138066 1.080454 0.000000 16 H 4.436522 2.771311 2.140996 1.080640 1.800920 17 C 4.238730 1.343389 2.485202 2.942330 4.022279 18 H 4.647155 2.141234 2.770210 2.700924 3.723056 19 H 4.870646 2.136530 3.485592 4.022480 5.102490 16 17 18 19 16 H 0.000000 17 C 2.700717 0.000000 18 H 2.084129 1.080318 0.000000 19 H 3.723722 1.080306 1.801187 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2200642 0.8975462 0.8012068 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4058528179 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_exo_split_TSPM6_IRC.chk" B after Tr= -0.000516 -0.000157 0.000357 Rot= 1.000000 0.000049 0.000010 0.000041 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104484394623E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=8.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=4.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=3.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.50D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.13D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.05D-09 Max=2.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000514316 -0.000129626 0.000365082 2 6 -0.000459635 -0.000113718 0.000327599 3 6 -0.000676608 -0.000147478 0.000484487 4 6 -0.000646629 -0.000144451 0.000479000 5 1 -0.000042348 -0.000010664 0.000030022 6 1 -0.000066610 -0.000011431 0.000050323 7 1 -0.000071645 -0.000011734 0.000058728 8 1 -0.000034929 -0.000009111 0.000024711 9 8 0.001578737 0.000323178 -0.001164345 10 8 0.000464261 0.000204897 0.000000345 11 16 0.001653203 0.000447564 -0.001426694 12 6 -0.000409236 -0.000110718 0.000270735 13 6 -0.000371084 -0.000100325 0.000252959 14 6 -0.000225240 -0.000077006 0.000129868 15 1 -0.000015744 -0.000005688 0.000007968 16 1 -0.000011386 -0.000005559 0.000005562 17 6 -0.000146000 -0.000081022 0.000100177 18 1 0.000009307 -0.000010391 -0.000006104 19 1 -0.000014098 -0.000006715 0.000009577 ------------------------------------------------------------------- Cartesian Forces: Max 0.001653203 RMS 0.000457024 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 90 Maximum DWI gradient std dev = 0.003357182 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 7.93155 # 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 0.095329 -1.303655 1.688750 2 6 0 -0.080560 0.031598 1.742094 3 6 0 -1.404461 -1.523219 -0.219220 4 6 0 -0.589109 -2.105122 0.681675 5 1 0 0.746057 -1.828184 2.387001 6 1 0 -0.406096 -3.178072 0.684789 7 1 0 -1.909730 -2.107097 -0.989702 8 1 0 0.419557 0.643878 2.493499 9 8 0 1.244029 -0.737943 -1.545588 10 8 0 1.965832 1.592697 -0.582049 11 16 0 1.769972 0.198723 -0.634378 12 6 0 -1.649238 -0.069612 -0.235068 13 6 0 -0.981176 0.742236 0.816757 14 6 0 -1.174027 2.065430 0.947301 15 1 0 -0.686185 2.666296 1.701188 16 1 0 -1.824371 2.642705 0.305763 17 6 0 -2.436073 0.471715 -1.179821 18 1 0 -2.646946 1.528771 -1.252218 19 1 0 -2.919430 -0.108103 -1.952621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347844 0.000000 3 C 2.436786 2.831417 0.000000 4 C 1.457740 2.438992 1.347227 0.000000 5 H 1.089096 2.134945 3.392656 2.183460 0.000000 6 H 2.184675 3.394974 2.133659 1.088451 2.459101 7 H 3.440914 3.922065 1.090804 2.130152 4.305011 8 H 2.132048 1.090694 3.922014 3.443416 2.495804 9 O 3.478575 3.627062 3.064378 3.192221 4.111187 10 O 4.128458 3.467909 4.604287 4.668896 4.691006 11 S 3.233959 3.016624 3.635171 3.550347 3.779614 12 C 2.875318 2.525899 1.474158 2.471354 3.962986 13 C 2.470811 1.473895 2.526797 2.877396 3.472183 14 C 3.675833 2.442098 3.780513 4.219738 4.573805 15 H 4.046163 2.703718 4.664325 4.880088 4.766761 16 H 4.601268 3.452797 4.219818 4.920269 5.561250 17 C 4.217658 3.778854 2.442692 3.676484 5.304499 18 H 4.918537 4.218267 3.453332 4.602153 6.002127 19 H 4.876239 4.661504 2.702289 4.044502 5.935216 6 7 8 9 10 6 H 0.000000 7 H 2.492353 0.000000 8 H 4.308183 5.012598 0.000000 9 O 3.694824 3.482785 4.347805 0.000000 10 O 5.476418 5.373513 3.570745 2.623221 0.000000 11 S 4.228264 4.356980 3.435898 1.408638 1.408639 12 C 3.471896 2.188304 3.497722 3.245785 3.994046 13 C 3.964460 3.499172 2.187051 3.566951 3.371171 14 C 5.305935 4.658673 2.636484 4.463227 3.524358 15 H 5.938700 5.614556 2.437334 5.084892 3.660462 16 H 6.003050 4.924037 3.717085 4.926598 4.031919 17 C 4.573677 2.638836 4.655915 3.891042 4.581561 18 H 5.561275 3.719132 4.921065 4.512621 4.661645 19 H 4.764188 2.437762 5.610909 4.230457 5.351353 11 12 13 14 15 11 S 0.000000 12 C 3.452890 0.000000 13 C 3.157532 1.487192 0.000000 14 C 3.827980 2.486409 1.343532 0.000000 15 H 4.192433 3.487371 2.138047 1.080451 0.000000 16 H 4.447046 2.771252 2.140999 1.080632 1.800899 17 C 4.250041 1.343392 2.485202 2.942336 4.022252 18 H 4.654022 2.141225 2.770214 2.700996 3.723057 19 H 4.880820 2.136553 3.485593 4.022466 5.102450 16 17 18 19 16 H 0.000000 17 C 2.700803 0.000000 18 H 2.084414 1.080313 0.000000 19 H 3.723762 1.080298 1.801158 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2183438 0.8887606 0.7949159 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9302424923 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_exo_split_TSPM6_IRC.chk" B after Tr= -0.000531 -0.000157 0.000370 Rot= 1.000000 0.000047 0.000011 0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106870409346E-01 A.U. after 13 cycles NFock= 12 Conv=0.97D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.28D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.42D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.12D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=2.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000491895 -0.000119805 0.000352558 2 6 -0.000428159 -0.000103675 0.000305930 3 6 -0.000595295 -0.000128967 0.000426620 4 6 -0.000596072 -0.000131435 0.000443300 5 1 -0.000041805 -0.000010057 0.000030192 6 1 -0.000061518 -0.000010059 0.000046464 7 1 -0.000061522 -0.000010335 0.000049563 8 1 -0.000032586 -0.000008319 0.000023087 9 8 0.001428280 0.000304442 -0.001059676 10 8 0.000432866 0.000179085 -0.000019403 11 16 0.001562846 0.000404163 -0.001328079 12 6 -0.000367436 -0.000099254 0.000243878 13 6 -0.000341844 -0.000090973 0.000233140 14 6 -0.000221474 -0.000071693 0.000130286 15 1 -0.000016542 -0.000005396 0.000009010 16 1 -0.000011788 -0.000005271 0.000006071 17 6 -0.000147661 -0.000076585 0.000101177 18 1 0.000005445 -0.000009455 -0.000003573 19 1 -0.000013840 -0.000006411 0.000009455 ------------------------------------------------------------------- Cartesian Forces: Max 0.001562846 RMS 0.000421904 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 33 Maximum DWI gradient std dev = 0.003226682 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 8.23663 # 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 0.086358 -1.305689 1.695271 2 6 0 -0.088364 0.029665 1.747686 3 6 0 -1.414845 -1.525561 -0.211629 4 6 0 -0.599844 -2.107410 0.689532 5 1 0 0.736769 -1.830328 2.393694 6 1 0 -0.419214 -3.180779 0.694691 7 1 0 -1.922739 -2.109896 -0.980022 8 1 0 0.412525 0.642092 2.498424 9 8 0 1.262958 -0.734085 -1.560014 10 8 0 1.971779 1.595441 -0.582398 11 16 0 1.780681 0.201365 -0.643301 12 6 0 -1.655636 -0.071393 -0.230586 13 6 0 -0.987297 0.740541 0.820964 14 6 0 -1.178123 2.064192 0.949737 15 1 0 -0.689931 2.665178 1.703296 16 1 0 -1.827103 2.641731 0.307069 17 6 0 -2.438925 0.470353 -1.178047 18 1 0 -2.646470 1.527883 -1.253016 19 1 0 -2.922494 -0.109558 -1.950634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347756 0.000000 3 C 2.436847 2.831464 0.000000 4 C 1.457786 2.438932 1.347169 0.000000 5 H 1.089071 2.134888 3.392644 2.183456 0.000000 6 H 2.184657 3.394880 2.133645 1.088474 2.458989 7 H 3.440990 3.922122 1.090794 2.130133 4.305009 8 H 2.131969 1.090672 3.922039 3.443362 2.495789 9 O 3.508276 3.653801 3.100839 3.227461 4.136475 10 O 4.142360 3.482117 4.620319 4.684246 4.703006 11 S 3.257432 3.039676 3.657868 3.574043 3.800114 12 C 2.875232 2.525889 1.474091 2.471169 3.962865 13 C 2.470670 1.473852 2.526709 2.877189 3.472068 14 C 3.675709 2.442048 3.780362 4.219523 4.573741 15 H 4.046044 2.703661 4.664196 4.879900 4.766728 16 H 4.601148 3.452750 4.219636 4.920039 5.561183 17 C 4.217504 3.778790 2.442616 3.676266 5.304291 18 H 4.918321 4.218148 3.453246 4.601905 6.001865 19 H 4.876120 4.661464 2.702260 4.044329 5.935019 6 7 8 9 10 6 H 0.000000 7 H 2.492396 0.000000 8 H 4.308084 5.012633 0.000000 9 O 3.728231 3.518225 4.368984 0.000000 10 O 5.491820 5.390259 3.582124 2.623900 0.000000 11 S 4.250724 4.378427 3.454929 1.408355 1.408431 12 C 3.471765 2.188262 3.497692 3.274863 4.007525 13 C 3.964267 3.499084 2.187023 3.592662 3.384732 14 C 5.305724 4.658480 2.636467 4.481972 3.533985 15 H 5.938500 5.614387 2.437317 5.100779 3.667892 16 H 6.002835 4.923790 3.717059 4.942732 4.039477 17 C 4.573526 2.638815 4.655825 3.911586 4.590745 18 H 5.561091 3.719106 4.920913 4.527071 4.667175 19 H 4.764090 2.437817 5.610833 4.249779 5.360317 11 12 13 14 15 11 S 0.000000 12 C 3.471744 0.000000 13 C 3.177497 1.487169 0.000000 14 C 3.842189 2.486344 1.343521 0.000000 15 H 4.204856 3.487307 2.138028 1.080447 0.000000 16 H 4.458104 2.771194 2.141001 1.080625 1.800878 17 C 4.261852 1.343396 2.485210 2.942348 4.022235 18 H 4.661659 2.141215 2.770226 2.701073 3.723072 19 H 4.891385 2.136574 3.485600 4.022459 5.102421 16 17 18 19 16 H 0.000000 17 C 2.700885 0.000000 18 H 2.084678 1.080309 0.000000 19 H 3.723801 1.080290 1.801131 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2166583 0.8799974 0.7886111 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4569014839 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_exo_split_TSPM6_IRC.chk" B after Tr= -0.000543 -0.000157 0.000381 Rot= 1.000000 0.000044 0.000013 0.000035 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109063828879E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=4.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.26D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=3.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.35D-08 Max=6.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.11D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.99D-09 Max=2.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000468890 -0.000110285 0.000339773 2 6 -0.000403864 -0.000095004 0.000290229 3 6 -0.000522653 -0.000113005 0.000375655 4 6 -0.000545780 -0.000118748 0.000407621 5 1 -0.000040969 -0.000009383 0.000030062 6 1 -0.000056177 -0.000008840 0.000042430 7 1 -0.000052618 -0.000009155 0.000041692 8 1 -0.000031233 -0.000007662 0.000022341 9 8 0.001289705 0.000285505 -0.000965376 10 8 0.000404285 0.000155654 -0.000036739 11 16 0.001476821 0.000365073 -0.001238289 12 6 -0.000330843 -0.000089002 0.000220872 13 6 -0.000317176 -0.000082583 0.000217180 14 6 -0.000215020 -0.000066204 0.000128401 15 1 -0.000016971 -0.000005054 0.000009695 16 1 -0.000011527 -0.000004937 0.000006121 17 6 -0.000146233 -0.000071808 0.000100729 18 1 0.000002360 -0.000008516 -0.000001502 19 1 -0.000013218 -0.000006046 0.000009107 ------------------------------------------------------------------- Cartesian Forces: Max 0.001476821 RMS 0.000389823 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 35 Maximum DWI gradient std dev = 0.003120980 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 8.54172 # 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 0.077071 -1.307734 1.702089 2 6 0 -0.096407 0.027741 1.753494 3 6 0 -1.424744 -1.527788 -0.204378 4 6 0 -0.610485 -2.109647 0.697371 5 1 0 0.726908 -1.832508 2.400905 6 1 0 -0.432148 -3.183409 0.704501 7 1 0 -1.934737 -2.112488 -0.971088 8 1 0 0.405112 0.640296 2.503675 9 8 0 1.281523 -0.730147 -1.574299 10 8 0 1.977823 1.598086 -0.583022 11 16 0 1.791666 0.203934 -0.652359 12 6 0 -1.661914 -0.073127 -0.226176 13 6 0 -0.993493 0.738873 0.825242 14 6 0 -1.182419 2.062950 0.952327 15 1 0 -0.694073 2.664025 1.705706 16 1 0 -1.829952 2.640754 0.308452 17 6 0 -2.441955 0.468968 -1.176118 18 1 0 -2.646544 1.526905 -1.253384 19 1 0 -2.925635 -0.111025 -1.948561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347675 0.000000 3 C 2.436901 2.831503 0.000000 4 C 1.457826 2.438873 1.347119 0.000000 5 H 1.089046 2.134833 3.392633 2.183450 0.000000 6 H 2.184638 3.394789 2.133632 1.088494 2.458888 7 H 3.441057 3.922166 1.090785 2.130119 4.305006 8 H 2.131894 1.090650 3.922055 3.443307 2.495771 9 O 3.538224 3.680664 3.136367 3.262392 4.162337 10 O 4.156727 3.496816 4.635938 4.699577 4.715675 11 S 3.281524 3.063330 3.680331 3.597882 3.821417 12 C 2.875157 2.525882 1.474030 2.471004 3.962757 13 C 2.470540 1.473813 2.526627 2.876997 3.471958 14 C 3.675590 2.442000 3.780223 4.219322 4.573674 15 H 4.045929 2.703606 4.664075 4.879721 4.766686 16 H 4.601034 3.452704 4.219471 4.919825 5.561112 17 C 4.217373 3.778744 2.442546 3.676071 5.304109 18 H 4.918137 4.218057 3.453166 4.601684 6.001638 19 H 4.876023 4.661438 2.702234 4.044177 5.934849 6 7 8 9 10 6 H 0.000000 7 H 2.492437 0.000000 8 H 4.307987 5.012654 0.000000 9 O 3.761395 3.552332 4.390454 0.000000 10 O 5.507120 5.406208 3.594229 2.624525 0.000000 11 S 4.273231 4.399259 3.474693 1.408093 1.408234 12 C 3.471648 2.188224 3.497664 3.303473 4.020942 13 C 3.964086 3.499000 2.186997 3.618220 3.398555 14 C 5.305525 4.658303 2.636452 4.500693 3.544083 15 H 5.938308 5.614228 2.437302 5.116817 3.676076 16 H 6.002631 4.923568 3.717035 4.958730 4.047349 17 C 4.573391 2.638792 4.655752 3.932012 4.600121 18 H 5.560928 3.719078 4.920790 4.541693 4.673245 19 H 4.764006 2.437865 5.610773 4.268907 5.369326 11 12 13 14 15 11 S 0.000000 12 C 3.490789 0.000000 13 C 3.197902 1.487147 0.000000 14 C 3.856960 2.486283 1.343512 0.000000 15 H 4.217988 3.487246 2.138009 1.080442 0.000000 16 H 4.469605 2.771139 2.141002 1.080617 1.800856 17 C 4.274122 1.343399 2.485223 2.942361 4.022223 18 H 4.670031 2.141204 2.770245 2.701142 3.723090 19 H 4.902272 2.136596 3.485611 4.022453 5.102396 16 17 18 19 16 H 0.000000 17 C 2.700954 0.000000 18 H 2.084902 1.080304 0.000000 19 H 3.723832 1.080281 1.801105 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2149973 0.8712663 0.7823024 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.9859388758 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_exo_split_TSPM6_IRC.chk" B after Tr= -0.000553 -0.000155 0.000391 Rot= 1.000000 0.000041 0.000016 0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111082365487E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.27D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.09D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=2.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000446135 -0.000101270 0.000327235 2 6 -0.000385041 -0.000087327 0.000278962 3 6 -0.000457533 -0.000099149 0.000330627 4 6 -0.000496865 -0.000106605 0.000372910 5 1 -0.000039984 -0.000008690 0.000029741 6 1 -0.000050786 -0.000007791 0.000038386 7 1 -0.000044731 -0.000008143 0.000034908 8 1 -0.000030605 -0.000007086 0.000022226 9 8 0.001163281 0.000266793 -0.000881156 10 8 0.000378218 0.000134401 -0.000051717 11 16 0.001394535 0.000329796 -0.001156484 12 6 -0.000298554 -0.000079785 0.000201078 13 6 -0.000296074 -0.000075003 0.000204220 14 6 -0.000206713 -0.000060697 0.000124949 15 1 -0.000017114 -0.000004682 0.000010101 16 1 -0.000010797 -0.000004593 0.000005873 17 6 -0.000142637 -0.000066914 0.000099314 18 1 -0.000000114 -0.000007602 0.000000200 19 1 -0.000012351 -0.000005654 0.000008626 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394535 RMS 0.000360590 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.003044623 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 8.84681 # 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 0.067481 -1.309778 1.709206 2 6 0 -0.104761 0.025821 1.759590 3 6 0 -1.434137 -1.529901 -0.197470 4 6 0 -0.620958 -2.111821 0.705149 5 1 0 0.716491 -1.834711 2.408634 6 1 0 -0.444764 -3.185940 0.714128 7 1 0 -1.945712 -2.114884 -0.962898 8 1 0 0.397162 0.638472 2.509390 9 8 0 1.299695 -0.726143 -1.588453 10 8 0 1.983965 1.600622 -0.583927 11 16 0 1.802909 0.206423 -0.661556 12 6 0 -1.668074 -0.074812 -0.221821 13 6 0 -0.999789 0.737231 0.829622 14 6 0 -1.186881 2.061717 0.955049 15 1 0 -0.698578 2.662856 1.708395 16 1 0 -1.832826 2.639799 0.309842 17 6 0 -2.445132 0.467571 -1.174045 18 1 0 -2.647136 1.525851 -1.253335 19 1 0 -2.928792 -0.112493 -1.946436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347601 0.000000 3 C 2.436950 2.831536 0.000000 4 C 1.457859 2.438815 1.347075 0.000000 5 H 1.089021 2.134781 3.392623 2.183443 0.000000 6 H 2.184619 3.394701 2.133620 1.088511 2.458797 7 H 3.441117 3.922201 1.090777 2.130108 4.305003 8 H 2.131821 1.090627 3.922064 3.443249 2.495747 9 O 3.568409 3.707740 3.170915 3.296911 4.188766 10 O 4.171547 3.512100 4.651124 4.714826 4.728999 11 S 3.306219 3.087679 3.702521 3.621777 3.843514 12 C 2.875093 2.525879 1.473976 2.470856 3.962662 13 C 2.470421 1.473777 2.526552 2.876821 3.471856 14 C 3.675480 2.441955 3.780100 4.219139 4.573607 15 H 4.045821 2.703552 4.663967 4.879556 4.766641 16 H 4.600929 3.452660 4.219326 4.919632 5.561042 17 C 4.217267 3.778716 2.442479 3.675900 5.303957 18 H 4.917986 4.217994 3.453091 4.601490 6.001448 19 H 4.875948 4.661428 2.702207 4.044046 5.934708 6 7 8 9 10 6 H 0.000000 7 H 2.492473 0.000000 8 H 4.307891 5.012665 0.000000 9 O 3.794156 3.585050 4.412376 0.000000 10 O 5.522215 5.421344 3.607255 2.625097 0.000000 11 S 4.295657 4.419438 3.495381 1.407850 1.408048 12 C 3.471542 2.188189 3.497640 3.331601 4.034302 13 C 3.963920 3.498922 2.186972 3.643649 3.412676 14 C 5.305344 4.658147 2.636436 4.519361 3.554620 15 H 5.938131 5.614085 2.437287 5.132993 3.684986 16 H 6.002449 4.923374 3.717011 4.974513 4.055442 17 C 4.573272 2.638764 4.655699 3.952267 4.609658 18 H 5.560785 3.719045 4.920700 4.556452 4.679829 19 H 4.763935 2.437902 5.610731 4.287752 5.378325 11 12 13 14 15 11 S 0.000000 12 C 3.510011 0.000000 13 C 3.218770 1.487128 0.000000 14 C 3.872256 2.486227 1.343502 0.000000 15 H 4.231804 3.487189 2.137991 1.080435 0.000000 16 H 4.481461 2.771086 2.141001 1.080609 1.800834 17 C 4.286805 1.343403 2.485240 2.942369 4.022213 18 H 4.679101 2.141192 2.770268 2.701195 3.723105 19 H 4.913412 2.136616 3.485625 4.022444 5.102373 16 17 18 19 16 H 0.000000 17 C 2.701002 0.000000 18 H 2.085066 1.080300 0.000000 19 H 3.723847 1.080272 1.801080 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2133507 0.8625780 0.7760007 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5175194342 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_exo_split_TSPM6_IRC.chk" B after Tr= -0.000560 -0.000152 0.000400 Rot= 1.000000 0.000038 0.000019 0.000029 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112942684614E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.49D-07 Max=2.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.08D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.94D-09 Max=2.40D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000424219 -0.000092886 0.000315258 2 6 -0.000370259 -0.000080386 0.000270869 3 6 -0.000398956 -0.000087047 0.000290706 4 6 -0.000450149 -0.000095140 0.000339888 5 1 -0.000038961 -0.000008000 0.000029302 6 1 -0.000045516 -0.000006908 0.000034474 7 1 -0.000037691 -0.000007257 0.000029048 8 1 -0.000030470 -0.000006574 0.000022506 9 8 0.001048973 0.000248639 -0.000806468 10 8 0.000354415 0.000115172 -0.000064417 11 16 0.001315444 0.000297871 -0.001081898 12 6 -0.000269790 -0.000071465 0.000183903 13 6 -0.000277697 -0.000068107 0.000193554 14 6 -0.000197229 -0.000055295 0.000120503 15 1 -0.000017061 -0.000004301 0.000010299 16 1 -0.000009739 -0.000004269 0.000005453 17 6 -0.000137639 -0.000062071 0.000097327 18 1 -0.000002117 -0.000006725 0.000001616 19 1 -0.000011340 -0.000005249 0.000008078 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315444 RMS 0.000333998 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 47 Maximum DWI gradient std dev = 0.003003300 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 9.15189 # 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 0.057601 -1.311814 1.716629 2 6 0 -0.113486 0.023901 1.766033 3 6 0 -1.442998 -1.531900 -0.190912 4 6 0 -0.631202 -2.113919 0.712829 5 1 0 0.705529 -1.836926 2.416888 6 1 0 -0.456949 -3.188355 0.723499 7 1 0 -1.955632 -2.117087 -0.955464 8 1 0 0.388543 0.636607 2.515683 9 8 0 1.317454 -0.722087 -1.602492 10 8 0 1.990207 1.603041 -0.585115 11 16 0 1.814379 0.208828 -0.670894 12 6 0 -1.674112 -0.076449 -0.217511 13 6 0 -1.006201 0.735615 0.834129 14 6 0 -1.191475 2.060506 0.957882 15 1 0 -0.703417 2.661685 1.711345 16 1 0 -1.835642 2.638885 0.311176 17 6 0 -2.448429 0.466171 -1.171837 18 1 0 -2.648226 1.524733 -1.252873 19 1 0 -2.931911 -0.113948 -1.944285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347533 0.000000 3 C 2.436995 2.831564 0.000000 4 C 1.457888 2.438759 1.347036 0.000000 5 H 1.088998 2.134731 3.392614 2.183436 0.000000 6 H 2.184599 3.394618 2.133608 1.088527 2.458716 7 H 3.441170 3.922228 1.090769 2.130100 4.305000 8 H 2.131749 1.090604 3.922069 3.443190 2.495718 9 O 3.598829 3.735110 3.204441 3.330940 4.215772 10 O 4.186809 3.528045 4.665849 4.729930 4.742973 11 S 3.331499 3.112792 3.724382 3.645642 3.866401 12 C 2.875040 2.525880 1.473927 2.470725 3.962579 13 C 2.470313 1.473745 2.526485 2.876662 3.471760 14 C 3.675381 2.441910 3.779996 4.218978 4.573543 15 H 4.045722 2.703500 4.663873 4.879410 4.766594 16 H 4.600835 3.452617 4.219207 4.919466 5.560976 17 C 4.217185 3.778709 2.442415 3.675751 5.303834 18 H 4.917870 4.217961 3.453019 4.601322 6.001298 19 H 4.875895 4.661436 2.702178 4.043934 5.934598 6 7 8 9 10 6 H 0.000000 7 H 2.492505 0.000000 8 H 4.307797 5.012669 0.000000 9 O 3.826384 3.616319 4.434894 0.000000 10 O 5.537014 5.435638 3.621362 2.625619 0.000000 11 S 4.317883 4.438901 3.517140 1.407627 1.407872 12 C 3.471448 2.188158 3.497620 3.359239 4.047598 13 C 3.963768 3.498853 2.186948 3.668977 3.427119 14 C 5.305186 4.658015 2.636416 4.537958 3.565559 15 H 5.937976 5.613962 2.437268 5.149306 3.694599 16 H 6.002294 4.923215 3.716983 4.990017 4.063672 17 C 4.573167 2.638729 4.655670 3.972316 4.619330 18 H 5.560661 3.719005 4.920645 4.571329 4.686907 19 H 4.763874 2.437920 5.610710 4.306246 5.387267 11 12 13 14 15 11 S 0.000000 12 C 3.529378 0.000000 13 C 3.240103 1.487111 0.000000 14 C 3.888030 2.486174 1.343494 0.000000 15 H 4.246277 3.487135 2.137974 1.080428 0.000000 16 H 4.493583 2.771035 2.141001 1.080602 1.800812 17 C 4.299849 1.343406 2.485260 2.942369 4.022199 18 H 4.688832 2.141181 2.770294 2.701224 3.723108 19 H 4.924731 2.136636 3.485642 4.022429 5.102348 16 17 18 19 16 H 0.000000 17 C 2.701022 0.000000 18 H 2.085156 1.080296 0.000000 19 H 3.723842 1.080263 1.801056 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2117095 0.8539445 0.7697175 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0518782165 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_exo_split_TSPM6_IRC.chk" B after Tr= -0.000564 -0.000149 0.000408 Rot= 1.000000 0.000035 0.000023 0.000026 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114660319213E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=4.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.46D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.13D-08 Max=6.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.07D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=2.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000403531 -0.000085188 0.000304012 2 6 -0.000358326 -0.000074015 0.000264883 3 6 -0.000346118 -0.000076432 0.000255241 4 6 -0.000406179 -0.000084425 0.000309025 5 1 -0.000037969 -0.000007331 0.000028780 6 1 -0.000040475 -0.000006159 0.000030779 7 1 -0.000031361 -0.000006454 0.000023985 8 1 -0.000030664 -0.000006124 0.000022986 9 8 0.000946483 0.000231324 -0.000740585 10 8 0.000332674 0.000097801 -0.000074967 11 16 0.001239023 0.000268880 -0.001013748 12 6 -0.000243930 -0.000063935 0.000168878 13 6 -0.000261371 -0.000061802 0.000184595 14 6 -0.000187090 -0.000050104 0.000115490 15 1 -0.000016878 -0.000003926 0.000010349 16 1 -0.000008455 -0.000003991 0.000004956 17 6 -0.000131814 -0.000057375 0.000095020 18 1 -0.000003762 -0.000005903 0.000002807 19 1 -0.000010258 -0.000004842 0.000007514 ------------------------------------------------------------------- Cartesian Forces: Max 0.001239023 RMS 0.000309823 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 45 Maximum DWI gradient std dev = 0.003007982 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 9.45697 # 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 0.047436 -1.313833 1.724365 2 6 0 -0.122628 0.021982 1.772870 3 6 0 -1.451294 -1.533782 -0.184713 4 6 0 -0.641161 -2.115932 0.720383 5 1 0 0.694022 -1.839144 2.425681 6 1 0 -0.468609 -3.190641 0.732556 7 1 0 -1.964460 -2.119101 -0.948797 8 1 0 0.379155 0.634696 2.522645 9 8 0 1.334790 -0.717994 -1.616435 10 8 0 1.996546 1.605333 -0.586581 11 16 0 1.826037 0.211142 -0.680371 12 6 0 -1.680020 -0.078034 -0.213239 13 6 0 -1.012739 0.734029 0.838779 14 6 0 -1.196172 2.059327 0.960811 15 1 0 -0.708566 2.660524 1.714541 16 1 0 -1.838327 2.638030 0.312407 17 6 0 -2.451824 0.464775 -1.169497 18 1 0 -2.649801 1.523562 -1.251999 19 1 0 -2.934950 -0.115381 -1.942127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347471 0.000000 3 C 2.437037 2.831588 0.000000 4 C 1.457912 2.438705 1.347002 0.000000 5 H 1.088976 2.134682 3.392607 2.183429 0.000000 6 H 2.184581 3.394540 2.133597 1.088541 2.458643 7 H 3.441217 3.922251 1.090762 2.130093 4.304997 8 H 2.131679 1.090581 3.922070 3.443131 2.495682 9 O 3.629496 3.762847 3.236913 3.364422 4.243378 10 O 4.202503 3.544701 4.680079 4.744836 4.757595 11 S 3.357339 3.138704 3.745843 3.669394 3.890075 12 C 2.874998 2.525887 1.473883 2.470609 3.962509 13 C 2.470217 1.473714 2.526427 2.876520 3.471672 14 C 3.675294 2.441867 3.779913 4.218843 4.573484 15 H 4.045633 2.703448 4.663798 4.879285 4.766548 16 H 4.600755 3.452576 4.219116 4.919330 5.560917 17 C 4.217130 3.778722 2.442353 3.675622 5.303743 18 H 4.917788 4.217959 3.452951 4.601179 6.001189 19 H 4.875866 4.661462 2.702147 4.043839 5.934520 6 7 8 9 10 6 H 0.000000 7 H 2.492532 0.000000 8 H 4.307705 5.012668 0.000000 9 O 3.857978 3.646079 4.458138 0.000000 10 O 5.551439 5.449053 3.636671 2.626093 0.000000 11 S 4.339803 4.457573 3.540082 1.407421 1.407707 12 C 3.471364 2.188129 3.497606 3.386383 4.060818 13 C 3.963634 3.498793 2.186925 3.694230 3.441891 14 C 5.305055 4.657911 2.636391 4.556476 3.576867 15 H 5.937845 5.613863 2.437242 5.165761 3.704891 16 H 6.002171 4.923093 3.716951 5.005197 4.071964 17 C 4.573075 2.638683 4.655666 3.992135 4.629110 18 H 5.560555 3.718954 4.920630 4.586322 4.694465 19 H 4.763821 2.437919 5.610713 4.324338 5.396111 11 12 13 14 15 11 S 0.000000 12 C 3.548841 0.000000 13 C 3.261882 1.487095 0.000000 14 C 3.904230 2.486124 1.343486 0.000000 15 H 4.261371 3.487084 2.137958 1.080419 0.000000 16 H 4.505880 2.770987 2.141000 1.080595 1.800790 17 C 4.313197 1.343411 2.485284 2.942357 4.022180 18 H 4.699184 2.141170 2.770323 2.701223 3.723094 19 H 4.936157 2.136655 3.485660 4.022406 5.102318 16 17 18 19 16 H 0.000000 17 C 2.701010 0.000000 18 H 2.085161 1.080292 0.000000 19 H 3.723812 1.080254 1.801034 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2100665 0.8453788 0.7634647 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5893171480 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_exo_split_TSPM6_IRC.chk" B after Tr= -0.000567 -0.000145 0.000417 Rot= 1.000000 0.000032 0.000026 0.000023 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116249541047E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.97D-07 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.42D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.05D-08 Max=6.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.06D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.90D-09 Max=2.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000384231 -0.000078195 0.000293495 2 6 -0.000348304 -0.000068104 0.000260167 3 6 -0.000298365 -0.000067080 0.000223686 4 6 -0.000365271 -0.000074461 0.000280589 5 1 -0.000037060 -0.000006693 0.000028193 6 1 -0.000035742 -0.000005512 0.000027365 7 1 -0.000025630 -0.000005695 0.000019630 8 1 -0.000031061 -0.000005740 0.000023498 9 8 0.000855256 0.000215036 -0.000682659 10 8 0.000312823 0.000082171 -0.000083523 11 16 0.001164811 0.000242443 -0.000951233 12 6 -0.000220490 -0.000057125 0.000155621 13 6 -0.000246555 -0.000056018 0.000176865 14 6 -0.000176670 -0.000045200 0.000110205 15 1 -0.000016611 -0.000003568 0.000010279 16 1 -0.000007034 -0.000003782 0.000004469 17 6 -0.000125583 -0.000052886 0.000092565 18 1 -0.000005116 -0.000005152 0.000003809 19 1 -0.000009167 -0.000004438 0.000006978 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164811 RMS 0.000287821 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 47 Maximum DWI gradient std dev = 0.003064569 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 9.76205 # 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 0.036993 -1.315830 1.732421 2 6 0 -0.132215 0.020064 1.780133 3 6 0 -1.458996 -1.535545 -0.178883 4 6 0 -0.650791 -2.117853 0.727791 5 1 0 0.681967 -1.841357 2.435023 6 1 0 -0.479672 -3.192787 0.741258 7 1 0 -1.972155 -2.120927 -0.942914 8 1 0 0.368922 0.632735 2.530343 9 8 0 1.351708 -0.713874 -1.630306 10 8 0 2.002980 1.607488 -0.588321 11 16 0 1.837836 0.213360 -0.689977 12 6 0 -1.685785 -0.079566 -0.209002 13 6 0 -1.019401 0.732474 0.843583 14 6 0 -1.200942 2.058190 0.963822 15 1 0 -0.714000 2.659383 1.717971 16 1 0 -1.840822 2.637247 0.313498 17 6 0 -2.455297 0.463390 -1.167028 18 1 0 -2.651850 1.522346 -1.250711 19 1 0 -2.937874 -0.116786 -1.939974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347413 0.000000 3 C 2.437075 2.831609 0.000000 4 C 1.457933 2.438654 1.346972 0.000000 5 H 1.088954 2.134634 3.392602 2.183423 0.000000 6 H 2.184563 3.394466 2.133585 1.088553 2.458578 7 H 3.441260 3.922271 1.090756 2.130086 4.304995 8 H 2.131610 1.090559 3.922069 3.443071 2.495639 9 O 3.660431 3.791015 3.268307 3.397320 4.271612 10 O 4.218617 3.562099 4.693780 4.759497 4.772863 11 S 3.383706 3.165424 3.766827 3.692950 3.914527 12 C 2.874967 2.525899 1.473844 2.470507 3.962452 13 C 2.470131 1.473687 2.526378 2.876394 3.471591 14 C 3.675220 2.441823 3.779854 4.218733 4.573429 15 H 4.045555 2.703394 4.663742 4.879183 4.766503 16 H 4.600690 3.452535 4.219054 4.919226 5.560866 17 C 4.217100 3.778757 2.442292 3.675513 5.303684 18 H 4.917743 4.217989 3.452885 4.601060 6.001123 19 H 4.875861 4.661507 2.702111 4.043759 5.934475 6 7 8 9 10 6 H 0.000000 7 H 2.492554 0.000000 8 H 4.307616 5.012665 0.000000 9 O 3.888866 3.674285 4.482212 0.000000 10 O 5.565428 5.461549 3.653266 2.626521 0.000000 11 S 4.361320 4.475366 3.564273 1.407232 1.407551 12 C 3.471289 2.188102 3.497600 3.413037 4.073944 13 C 3.963515 3.498744 2.186904 3.719437 3.456991 14 C 5.304954 4.657836 2.636359 4.574917 3.588509 15 H 5.937742 5.613789 2.437206 5.182372 3.715838 16 H 6.002083 4.923011 3.716913 5.020024 4.080257 17 C 4.572995 2.638626 4.655690 4.011716 4.638976 18 H 5.560466 3.718892 4.920655 4.601440 4.702495 19 H 4.763775 2.437893 5.610741 4.341996 5.404825 11 12 13 14 15 11 S 0.000000 12 C 3.568340 0.000000 13 C 3.284066 1.487081 0.000000 14 C 3.920794 2.486079 1.343480 0.000000 15 H 4.277045 3.487037 2.137944 1.080410 0.000000 16 H 4.518265 2.770941 2.141000 1.080590 1.800767 17 C 4.326787 1.343415 2.485309 2.942332 4.022154 18 H 4.710111 2.141159 2.770353 2.701189 3.723062 19 H 4.947615 2.136675 3.485681 4.022373 5.102283 16 17 18 19 16 H 0.000000 17 C 2.700961 0.000000 18 H 2.085071 1.080289 0.000000 19 H 3.723756 1.080245 1.801012 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2084163 0.8368943 0.7572546 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1301912485 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_exo_split_TSPM6_IRC.chk" B after Tr= -0.000568 -0.000140 0.000424 Rot= 1.000000 0.000030 0.000030 0.000020 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117723234725E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.01D-06 Max=4.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.84D-07 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.98D-08 Max=6.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.05D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.88D-09 Max=2.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000366325 -0.000071877 0.000283586 2 6 -0.000339439 -0.000062599 0.000256049 3 6 -0.000255197 -0.000058829 0.000195627 4 6 -0.000327543 -0.000065225 0.000254664 5 1 -0.000036253 -0.000006087 0.000027532 6 1 -0.000031353 -0.000004927 0.000024264 7 1 -0.000020413 -0.000004943 0.000015924 8 1 -0.000031570 -0.000005436 0.000023918 9 8 0.000774571 0.000199917 -0.000631766 10 8 0.000294719 0.000068164 -0.000090272 11 16 0.001092362 0.000218212 -0.000893540 12 6 -0.000199121 -0.000050983 0.000143821 13 6 -0.000232852 -0.000050703 0.000170007 14 6 -0.000166208 -0.000040628 0.000104836 15 1 -0.000016292 -0.000003235 0.000010115 16 1 -0.000005533 -0.000003656 0.000004041 17 6 -0.000119217 -0.000048639 0.000090046 18 1 -0.000006235 -0.000004491 0.000004659 19 1 -0.000008100 -0.000004034 0.000006489 ------------------------------------------------------------------- Cartesian Forces: Max 0.001092362 RMS 0.000267737 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 55 Maximum DWI gradient std dev = 0.003180368 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 10.06713 # 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 0.026277 -1.317798 1.740801 2 6 0 -0.142266 0.018150 1.787843 3 6 0 -1.466074 -1.537186 -0.173427 4 6 0 -0.660057 -2.119674 0.735038 5 1 0 0.669361 -1.843561 2.444927 6 1 0 -0.490082 -3.194787 0.749577 7 1 0 -1.978681 -2.122565 -0.937824 8 1 0 0.357797 0.630723 2.538817 9 8 0 1.368223 -0.709740 -1.644134 10 8 0 2.009510 1.609497 -0.590325 11 16 0 1.849720 0.215476 -0.699701 12 6 0 -1.691392 -0.081040 -0.204799 13 6 0 -1.026182 0.730955 0.848545 14 6 0 -1.205760 2.057103 0.966903 15 1 0 -0.719697 2.658271 1.721624 16 1 0 -1.843078 2.636546 0.314421 17 6 0 -2.458831 0.462020 -1.164434 18 1 0 -2.654364 1.521091 -1.249010 19 1 0 -2.940659 -0.118156 -1.937835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347359 0.000000 3 C 2.437111 2.831628 0.000000 4 C 1.457950 2.438605 1.346946 0.000000 5 H 1.088934 2.134588 3.392598 2.183417 0.000000 6 H 2.184546 3.394398 2.133574 1.088564 2.458522 7 H 3.441299 3.922288 1.090751 2.130081 4.304994 8 H 2.131541 1.090537 3.922066 3.443011 2.495590 9 O 3.691658 3.819668 3.298618 3.429620 4.300508 10 O 4.235141 3.580252 4.706920 4.773876 4.788774 11 S 3.410560 3.192932 3.787251 3.716232 3.939741 12 C 2.874946 2.525916 1.473809 2.470419 3.962408 13 C 2.470056 1.473661 2.526340 2.876285 3.471517 14 C 3.675158 2.441779 3.779818 4.218651 4.573380 15 H 4.045488 2.703340 4.663707 4.879105 4.766460 16 H 4.600639 3.452496 4.219024 4.919155 5.560824 17 C 4.217097 3.778814 2.442230 3.675422 5.303657 18 H 4.917733 4.218050 3.452821 4.600965 6.001100 19 H 4.875881 4.661572 2.702070 4.043695 5.934464 6 7 8 9 10 6 H 0.000000 7 H 2.492571 0.000000 8 H 4.307529 5.012660 0.000000 9 O 3.919007 3.700908 4.507203 0.000000 10 O 5.578929 5.473090 3.671196 2.626903 0.000000 11 S 4.382348 4.492192 3.589743 1.407060 1.407405 12 C 3.471224 2.188077 3.497601 3.439214 4.086957 13 C 3.963413 3.498706 2.186884 3.744626 3.472407 14 C 5.304882 4.657791 2.636319 4.593291 3.600455 15 H 5.937667 5.613742 2.437160 5.199157 3.727413 16 H 6.002033 4.922971 3.716869 5.034483 4.088500 17 C 4.572926 2.638556 4.655741 4.031065 4.648912 18 H 5.560394 3.718819 4.920722 4.616702 4.710988 19 H 4.763735 2.437843 5.610797 4.359209 5.413386 11 12 13 14 15 11 S 0.000000 12 C 3.587801 0.000000 13 C 3.306598 1.487069 0.000000 14 C 3.937653 2.486037 1.343475 0.000000 15 H 4.293246 3.486994 2.137931 1.080400 0.000000 16 H 4.530649 2.770898 2.141001 1.080584 1.800744 17 C 4.340550 1.343420 2.485336 2.942291 4.022119 18 H 4.721562 2.141149 2.770384 2.701118 3.723008 19 H 4.959034 2.136693 3.485703 4.022329 5.102241 16 17 18 19 16 H 0.000000 17 C 2.700875 0.000000 18 H 2.084884 1.080285 0.000000 19 H 3.723671 1.080236 1.800993 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2067555 0.8285043 0.7510986 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6748823608 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_exo_split_TSPM6_IRC.chk" B after Tr= -0.000567 -0.000135 0.000432 Rot= 1.000000 0.000027 0.000035 0.000016 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119092809144E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.75D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.71D-07 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.91D-08 Max=6.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=9.94D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.86D-09 Max=2.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000349692 -0.000066209 0.000274088 2 6 -0.000331174 -0.000057441 0.000252017 3 6 -0.000216206 -0.000051532 0.000170714 4 6 -0.000292957 -0.000056660 0.000231206 5 1 -0.000035550 -0.000005514 0.000026779 6 1 -0.000027328 -0.000004374 0.000021488 7 1 -0.000015651 -0.000004170 0.000012824 8 1 -0.000032126 -0.000005225 0.000024148 9 8 0.000703547 0.000186025 -0.000586991 10 8 0.000278226 0.000055701 -0.000095408 11 16 0.001021319 0.000195878 -0.000839838 12 6 -0.000179554 -0.000045461 0.000133236 13 6 -0.000219948 -0.000045826 0.000163734 14 6 -0.000155862 -0.000036420 0.000099494 15 1 -0.000015937 -0.000002934 0.000009868 16 1 -0.000003994 -0.000003618 0.000003708 17 6 -0.000112881 -0.000044651 0.000087503 18 1 -0.000007157 -0.000003938 0.000005374 19 1 -0.000007077 -0.000003631 0.000006057 ------------------------------------------------------------------- Cartesian Forces: Max 0.001021319 RMS 0.000249316 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 59 Maximum DWI gradient std dev = 0.003361729 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 10.37221 # 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 0.015295 -1.319733 1.749506 2 6 0 -0.152784 0.016243 1.796004 3 6 0 -1.472505 -1.538704 -0.168350 4 6 0 -0.668933 -2.121391 0.742116 5 1 0 0.656203 -1.845750 2.455394 6 1 0 -0.499803 -3.196637 0.757500 7 1 0 -1.984012 -2.124017 -0.933530 8 1 0 0.345754 0.628663 2.548086 9 8 0 1.384362 -0.705598 -1.657948 10 8 0 2.016137 1.611352 -0.592583 11 16 0 1.861626 0.217488 -0.709523 12 6 0 -1.696826 -0.082456 -0.200633 13 6 0 -1.033071 0.729474 0.853664 14 6 0 -1.210599 2.056069 0.970045 15 1 0 -0.725632 2.657195 1.725490 16 1 0 -1.845055 2.635934 0.315159 17 6 0 -2.462413 0.460670 -1.161717 18 1 0 -2.657336 1.519802 -1.246896 19 1 0 -2.943286 -0.119488 -1.935713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347310 0.000000 3 C 2.437144 2.831644 0.000000 4 C 1.457965 2.438559 1.346923 0.000000 5 H 1.088914 2.134543 3.392596 2.183411 0.000000 6 H 2.184530 3.394335 2.133563 1.088574 2.458473 7 H 3.441334 3.922303 1.090747 2.130077 4.304993 8 H 2.131473 1.090516 3.922062 3.442952 2.495535 9 O 3.723204 3.848852 3.327860 3.461329 4.330098 10 O 4.252059 3.599158 4.719475 4.787942 4.805324 11 S 3.437850 3.221183 3.807034 3.739163 3.965690 12 C 2.874936 2.525938 1.473777 2.470344 3.962377 13 C 2.469991 1.473638 2.526311 2.876191 3.471450 14 C 3.675108 2.441736 3.779806 4.218594 4.573337 15 H 4.045430 2.703285 4.663691 4.879049 4.766418 16 H 4.600604 3.452457 4.219025 4.919115 5.560790 17 C 4.217120 3.778891 2.442170 3.675349 5.303662 18 H 4.917758 4.218141 3.452759 4.600892 6.001120 19 H 4.875924 4.661656 2.702025 4.043645 5.934486 6 7 8 9 10 6 H 0.000000 7 H 2.492583 0.000000 8 H 4.307445 5.012654 0.000000 9 O 3.948384 3.725941 4.533176 0.000000 10 O 5.591908 5.483649 3.690482 2.627242 0.000000 11 S 4.402812 4.507965 3.616483 1.406904 1.407269 12 C 3.471168 2.188055 3.497610 3.464937 4.099841 13 C 3.963328 3.498680 2.186867 3.769829 3.488123 14 C 5.304840 4.657777 2.636273 4.611614 3.612673 15 H 5.937621 5.613723 2.437103 5.216138 3.739591 16 H 6.002020 4.922972 3.716819 5.048576 4.096652 17 C 4.572869 2.638474 4.655820 4.050198 4.658904 18 H 5.560337 3.718734 4.920830 4.632137 4.719942 19 H 4.763701 2.437768 5.610879 4.375981 5.421778 11 12 13 14 15 11 S 0.000000 12 C 3.607148 0.000000 13 C 3.329407 1.487058 0.000000 14 C 3.954732 2.485999 1.343472 0.000000 15 H 4.309914 3.486954 2.137921 1.080389 0.000000 16 H 4.542944 2.770858 2.141003 1.080580 1.800720 17 C 4.354416 1.343426 2.485364 2.942235 4.022075 18 H 4.733478 2.141139 2.770417 2.701011 3.722932 19 H 4.970339 2.136712 3.485725 4.022273 5.102192 16 17 18 19 16 H 0.000000 17 C 2.700752 0.000000 18 H 2.084602 1.080283 0.000000 19 H 3.723558 1.080228 1.800974 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2050835 0.8202216 0.7450074 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.2237711989 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_exo_split_TSPM6_IRC.chk" B after Tr= -0.000565 -0.000130 0.000439 Rot= 1.000000 0.000024 0.000039 0.000013 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120368170107E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.58D-07 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.85D-08 Max=6.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=9.71D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=2.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000334132 -0.000061139 0.000264772 2 6 -0.000323077 -0.000052606 0.000247691 3 6 -0.000181071 -0.000045080 0.000148661 4 6 -0.000261391 -0.000048712 0.000210085 5 1 -0.000034935 -0.000004970 0.000025913 6 1 -0.000023660 -0.000003824 0.000019031 7 1 -0.000011294 -0.000003353 0.000010296 8 1 -0.000032677 -0.000005111 0.000024125 9 8 0.000641247 0.000173371 -0.000547423 10 8 0.000263230 0.000044695 -0.000099120 11 16 0.000951363 0.000175186 -0.000789376 12 6 -0.000161590 -0.000040524 0.000123648 13 6 -0.000207636 -0.000041346 0.000157847 14 6 -0.000145700 -0.000032582 0.000094220 15 1 -0.000015555 -0.000002663 0.000009542 16 1 -0.000002449 -0.000003675 0.000003489 17 6 -0.000106663 -0.000040931 0.000084944 18 1 -0.000007897 -0.000003507 0.000005966 19 1 -0.000006114 -0.000003227 0.000005688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000951363 RMS 0.000232312 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 71 Maximum DWI gradient std dev = 0.003632124 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 10.67728 # 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 0.004056 -1.321632 1.758533 2 6 0 -0.163766 0.014345 1.804615 3 6 0 -1.478274 -1.540097 -0.163651 4 6 0 -0.677401 -2.123003 0.749021 5 1 0 0.642496 -1.847923 2.466422 6 1 0 -0.508812 -3.198334 0.765022 7 1 0 -1.988131 -2.125283 -0.930024 8 1 0 0.332786 0.626558 2.558150 9 8 0 1.400161 -0.701454 -1.671781 10 8 0 2.022864 1.613048 -0.595083 11 16 0 1.873490 0.219391 -0.719422 12 6 0 -1.702074 -0.083810 -0.196503 13 6 0 -1.040053 0.728036 0.858935 14 6 0 -1.215437 2.055094 0.973238 15 1 0 -0.731779 2.656158 1.729555 16 1 0 -1.846720 2.635413 0.315700 17 6 0 -2.466030 0.459342 -1.158879 18 1 0 -2.660752 1.518483 -1.244376 19 1 0 -2.945742 -0.120780 -1.933610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347265 0.000000 3 C 2.437175 2.831659 0.000000 4 C 1.457977 2.438516 1.346903 0.000000 5 H 1.088896 2.134500 3.392596 2.183407 0.000000 6 H 2.184516 3.394277 2.133551 1.088584 2.458431 7 H 3.441367 3.922317 1.090745 2.130072 4.304994 8 H 2.131406 1.090496 3.922057 3.442893 2.495474 9 O 3.755101 3.878604 3.356065 3.492470 4.360410 10 O 4.269360 3.618805 4.731429 4.801679 4.822504 11 S 3.465516 3.250111 3.826096 3.761673 3.992335 12 C 2.874935 2.525966 1.473750 2.470279 3.962357 13 C 2.469935 1.473616 2.526291 2.876112 3.471390 14 C 3.675069 2.441692 3.779814 4.218561 4.573298 15 H 4.045381 2.703230 4.663693 4.879015 4.766377 16 H 4.600581 3.452420 4.219053 4.919106 5.560765 17 C 4.217166 3.778987 2.442109 3.675293 5.303698 18 H 4.917817 4.218260 3.452699 4.600840 6.001180 19 H 4.875990 4.661757 2.701976 4.043609 5.934540 6 7 8 9 10 6 H 0.000000 7 H 2.492590 0.000000 8 H 4.307365 5.012648 0.000000 9 O 3.977008 3.749403 4.560178 0.000000 10 O 5.604343 5.493212 3.711119 2.627538 0.000000 11 S 4.422644 4.522607 3.644453 1.406764 1.407143 12 C 3.471119 2.188034 3.497626 3.490243 4.112584 13 C 3.963258 3.498664 2.186851 3.795078 3.504123 14 C 5.304826 4.657791 2.636220 4.629907 3.625138 15 H 5.937602 5.613729 2.437036 5.233337 3.752343 16 H 6.002041 4.923012 3.716763 5.062312 4.104685 17 C 4.572821 2.638380 4.655924 4.069147 4.668947 18 H 5.560296 3.718638 4.920976 4.647776 4.729353 19 H 4.763673 2.437670 5.610986 4.392336 5.429996 11 12 13 14 15 11 S 0.000000 12 C 3.626298 0.000000 13 C 3.352412 1.487049 0.000000 14 C 3.971949 2.485965 1.343469 0.000000 15 H 4.326979 3.486918 2.137912 1.080378 0.000000 16 H 4.555064 2.770821 2.141006 1.080576 1.800697 17 C 4.368310 1.343432 2.485393 2.942164 4.022023 18 H 4.745795 2.141131 2.770449 2.700870 3.722835 19 H 4.981462 2.136731 3.485749 4.022207 5.102136 16 17 18 19 16 H 0.000000 17 C 2.700595 0.000000 18 H 2.084230 1.080281 0.000000 19 H 3.723418 1.080220 1.800957 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2034017 0.8120575 0.7389904 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7772105900 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_exo_split_TSPM6_IRC.chk" B after Tr= -0.000562 -0.000124 0.000445 Rot= 1.000000 0.000022 0.000043 0.000010 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121557762324E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.05D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=4.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.45D-07 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.78D-08 Max=6.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=9.65D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.83D-09 Max=2.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000319430 -0.000056627 0.000255414 2 6 -0.000314831 -0.000048063 0.000242810 3 6 -0.000149512 -0.000039364 0.000129210 4 6 -0.000232656 -0.000041321 0.000191120 5 1 -0.000034389 -0.000004453 0.000024912 6 1 -0.000020335 -0.000003260 0.000016874 7 1 -0.000007308 -0.000002478 0.000008305 8 1 -0.000033184 -0.000005094 0.000023810 9 8 0.000586716 0.000161946 -0.000512184 10 8 0.000249620 0.000035081 -0.000101589 11 16 0.000882261 0.000155881 -0.000741503 12 6 -0.000145076 -0.000036132 0.000114917 13 6 -0.000195753 -0.000037244 0.000152161 14 6 -0.000135761 -0.000029111 0.000089028 15 1 -0.000015150 -0.000002429 0.000009149 16 1 -0.000000920 -0.000003817 0.000003393 17 6 -0.000100599 -0.000037484 0.000082345 18 1 -0.000008473 -0.000003206 0.000006447 19 1 -0.000005219 -0.000002826 0.000005383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000882261 RMS 0.000216504 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 63 Maximum DWI gradient std dev = 0.004030921 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 10.98236 # 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 -0.007429 -1.323492 1.767873 2 6 0 -0.175198 0.012460 1.813663 3 6 0 -1.483375 -1.541365 -0.159322 4 6 0 -0.685452 -2.124507 0.755753 5 1 0 0.628249 -1.850076 2.478000 6 1 0 -0.517099 -3.199878 0.772149 7 1 0 -1.991038 -2.126366 -0.927289 8 1 0 0.318903 0.624411 2.568993 9 8 0 1.415668 -0.697312 -1.685666 10 8 0 2.029700 1.614580 -0.597814 11 16 0 1.885243 0.221186 -0.729374 12 6 0 -1.707126 -0.085101 -0.192413 13 6 0 -1.047114 0.726641 0.864351 14 6 0 -1.220250 2.054180 0.976472 15 1 0 -0.738113 2.655166 1.733805 16 1 0 -1.848049 2.634987 0.316039 17 6 0 -2.469671 0.458037 -1.155923 18 1 0 -2.664600 1.517135 -1.241457 19 1 0 -2.948021 -0.122033 -1.931525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347223 0.000000 3 C 2.437204 2.831672 0.000000 4 C 1.457987 2.438475 1.346885 0.000000 5 H 1.088879 2.134458 3.392598 2.183404 0.000000 6 H 2.184503 3.394224 2.133540 1.088593 2.458396 7 H 3.441397 3.922330 1.090744 2.130068 4.304996 8 H 2.131340 1.090478 3.922052 3.442835 2.495408 9 O 3.787379 3.908955 3.383283 3.523084 4.391470 10 O 4.287032 3.639174 4.742780 4.815077 4.840303 11 S 3.493491 3.279637 3.844364 3.783695 4.019627 12 C 2.874943 2.525997 1.473725 2.470225 3.962350 13 C 2.469888 1.473597 2.526279 2.876046 3.471337 14 C 3.675040 2.441648 3.779842 4.218548 4.573265 15 H 4.045340 2.703173 4.663713 4.878999 4.766338 16 H 4.600571 3.452384 4.219108 4.919122 5.560747 17 C 4.217234 3.779099 2.442049 3.675252 5.303762 18 H 4.917905 4.218404 3.452642 4.600808 6.001277 19 H 4.876077 4.661874 2.701924 4.043586 5.934623 6 7 8 9 10 6 H 0.000000 7 H 2.492592 0.000000 8 H 4.307288 5.012643 0.000000 9 O 4.004907 3.771337 4.588242 0.000000 10 O 5.616225 5.501779 3.733086 2.627793 0.000000 11 S 4.441790 4.536048 3.673586 1.406639 1.407026 12 C 3.471077 2.188016 3.497650 3.515174 4.125183 13 C 3.963202 3.498659 2.186837 3.820409 3.520390 14 C 5.304837 4.657831 2.636162 4.648198 3.637829 15 H 5.937606 5.613759 2.436962 5.250777 3.765642 16 H 6.002092 4.923087 3.716704 5.075715 4.112577 17 C 4.572783 2.638276 4.656052 4.087947 4.679040 18 H 5.560269 3.718533 4.921155 4.663656 4.739222 19 H 4.763651 2.437552 5.611116 4.408307 5.438043 11 12 13 14 15 11 S 0.000000 12 C 3.645168 0.000000 13 C 3.375524 1.487041 0.000000 14 C 3.989219 2.485933 1.343468 0.000000 15 H 4.344365 3.486884 2.137905 1.080367 0.000000 16 H 4.566924 2.770787 2.141010 1.080574 1.800673 17 C 4.382159 1.343438 2.485422 2.942080 4.021964 18 H 4.758444 2.141124 2.770482 2.700699 3.722721 19 H 4.992335 2.136749 3.485773 4.022131 5.102075 16 17 18 19 16 H 0.000000 17 C 2.700407 0.000000 18 H 2.083781 1.080279 0.000000 19 H 3.723256 1.080212 1.800942 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2017137 0.8040218 0.7330553 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.3355082286 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_exo_split_TSPM6_IRC.chk" B after Tr= -0.000557 -0.000119 0.000452 Rot= 1.000000 0.000019 0.000047 0.000007 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122668680875E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=4.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.32D-07 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.72D-08 Max=6.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.81D-09 Max=2.30D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000305367 -0.000052622 0.000245833 2 6 -0.000306221 -0.000043793 0.000237189 3 6 -0.000121277 -0.000034305 0.000112134 4 6 -0.000206534 -0.000034438 0.000174095 5 1 -0.000033885 -0.000003958 0.000023764 6 1 -0.000017336 -0.000002672 0.000015001 7 1 -0.000003674 -0.000001540 0.000006816 8 1 -0.000033620 -0.000005170 0.000023192 9 8 0.000538988 0.000151692 -0.000480496 10 8 0.000237268 0.000026804 -0.000102983 11 16 0.000813927 0.000137764 -0.000695671 12 6 -0.000129891 -0.000032245 0.000106883 13 6 -0.000184187 -0.000033487 0.000146577 14 6 -0.000126056 -0.000025995 0.000083912 15 1 -0.000014719 -0.000002225 0.000008687 16 1 0.000000573 -0.000004041 0.000003416 17 6 -0.000094698 -0.000034303 0.000079696 18 1 -0.000008898 -0.000003040 0.000006824 19 1 -0.000004393 -0.000002426 0.000005133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000813927 RMS 0.000201701 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 18 Maximum DWI gradient std dev = 0.004661157 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 11.28744 # 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 -0.019149 -1.325313 1.777514 2 6 0 -0.187063 0.010588 1.823128 3 6 0 -1.487806 -1.542510 -0.155353 4 6 0 -0.693080 -2.125904 0.762318 5 1 0 0.613474 -1.852210 2.490108 6 1 0 -0.524664 -3.201270 0.778895 7 1 0 -1.992744 -2.127269 -0.925299 8 1 0 0.304124 0.622226 2.580585 9 8 0 1.430934 -0.693169 -1.699636 10 8 0 2.036658 1.615946 -0.600766 11 16 0 1.896816 0.222870 -0.739350 12 6 0 -1.711972 -0.086331 -0.188362 13 6 0 -1.054237 0.725293 0.869902 14 6 0 -1.225016 2.053327 0.979739 15 1 0 -0.744604 2.654219 1.738226 16 1 0 -1.849020 2.634653 0.316177 17 6 0 -2.473326 0.456753 -1.152854 18 1 0 -2.668864 1.515757 -1.238152 19 1 0 -2.950119 -0.123248 -1.929455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347185 0.000000 3 C 2.437232 2.831684 0.000000 4 C 1.457995 2.438436 1.346869 0.000000 5 H 1.088863 2.134417 3.392603 2.183403 0.000000 6 H 2.184491 3.394177 2.133529 1.088601 2.458368 7 H 3.441424 3.922342 1.090744 2.130065 4.305001 8 H 2.131276 1.090461 3.922047 3.442779 2.495339 9 O 3.820067 3.939931 3.409579 3.553221 4.423298 10 O 4.305063 3.660242 4.753534 4.828137 4.858710 11 S 3.521704 3.309669 3.861772 3.805168 4.047508 12 C 2.874960 2.526031 1.473702 2.470180 3.962352 13 C 2.469848 1.473579 2.526274 2.875992 3.471289 14 C 3.675019 2.441605 3.779886 4.218554 4.573235 15 H 4.045306 2.703117 4.663746 4.878998 4.766299 16 H 4.600571 3.452349 4.219183 4.919160 5.560736 17 C 4.217321 3.779224 2.441989 3.675224 5.303849 18 H 4.918019 4.218567 3.452586 4.600793 6.001406 19 H 4.876183 4.662003 2.701871 4.043575 5.934732 6 7 8 9 10 6 H 0.000000 7 H 2.492592 0.000000 8 H 4.307215 5.012638 0.000000 9 O 4.032127 3.791808 4.617386 0.000000 10 O 5.627558 5.509361 3.756348 2.628009 0.000000 11 S 4.460198 4.548231 3.703798 1.406529 1.406919 12 C 3.471043 2.187998 3.497680 3.539783 4.137639 13 C 3.963159 3.498663 2.186825 3.845859 3.536914 14 C 5.304868 4.657892 2.636101 4.666515 3.650728 15 H 5.937630 5.613808 2.436883 5.268479 3.779460 16 H 6.002168 4.923191 3.716643 5.088811 4.120321 17 C 4.572753 2.638164 4.656198 4.106645 4.689188 18 H 5.560254 3.718421 4.921363 4.679815 4.749552 19 H 4.763635 2.437416 5.611265 4.423941 5.445930 11 12 13 14 15 11 S 0.000000 12 C 3.663680 0.000000 13 C 3.398652 1.487034 0.000000 14 C 4.006454 2.485904 1.343468 0.000000 15 H 4.361988 3.486854 2.137900 1.080356 0.000000 16 H 4.578441 2.770756 2.141015 1.080571 1.800650 17 C 4.395888 1.343445 2.485451 2.941985 4.021899 18 H 4.771352 2.141118 2.770514 2.700504 3.722593 19 H 5.002892 2.136768 3.485798 4.022047 5.102009 16 17 18 19 16 H 0.000000 17 C 2.700195 0.000000 18 H 2.083269 1.080278 0.000000 19 H 3.723076 1.080204 1.800927 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2000249 0.7961227 0.7272083 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8989213080 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_exo_split_TSPM6_IRC.chk" B after Tr= -0.000552 -0.000113 0.000458 Rot= 1.000000 0.000017 0.000051 0.000005 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123706838068E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=4.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.20D-07 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.24D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.65D-08 Max=6.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.98D-09 Max=9.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000291759 -0.000049071 0.000235898 2 6 -0.000297116 -0.000039775 0.000230753 3 6 -0.000096141 -0.000029828 0.000097214 4 6 -0.000182811 -0.000028021 0.000158799 5 1 -0.000033399 -0.000003485 0.000022460 6 1 -0.000014633 -0.000002057 0.000013383 7 1 -0.000000366 -0.000000542 0.000005784 8 1 -0.000033958 -0.000005331 0.000022269 9 8 0.000497168 0.000142541 -0.000451648 10 8 0.000226059 0.000019787 -0.000103450 11 16 0.000746364 0.000120688 -0.000651505 12 6 -0.000115924 -0.000028830 0.000099450 13 6 -0.000172878 -0.000030051 0.000141005 14 6 -0.000116577 -0.000023220 0.000078858 15 1 -0.000014267 -0.000002053 0.000008166 16 1 0.000002018 -0.000004336 0.000003550 17 6 -0.000088968 -0.000031383 0.000076975 18 1 -0.000009176 -0.000003002 0.000007105 19 1 -0.000003637 -0.000002030 0.000004933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746364 RMS 0.000187752 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 18 Maximum DWI gradient std dev = 0.005555116 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 11.59252 # 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 -0.031091 -1.327094 1.787440 2 6 0 -0.199341 0.008732 1.832988 3 6 0 -1.491573 -1.543533 -0.151729 4 6 0 -0.700286 -2.127193 0.768720 5 1 0 0.598187 -1.854324 2.502721 6 1 0 -0.531514 -3.202513 0.785274 7 1 0 -1.993267 -2.127994 -0.924019 8 1 0 0.288478 0.620004 2.592890 9 8 0 1.446016 -0.689025 -1.713722 10 8 0 2.043754 1.617146 -0.603930 11 16 0 1.908140 0.224444 -0.749322 12 6 0 -1.716609 -0.087499 -0.184351 13 6 0 -1.061405 0.723990 0.875576 14 6 0 -1.229714 2.052535 0.983030 15 1 0 -0.751225 2.653319 1.742800 16 1 0 -1.849616 2.634409 0.316114 17 6 0 -2.476987 0.455490 -1.149675 18 1 0 -2.673526 1.514348 -1.234477 19 1 0 -2.952038 -0.124428 -1.927396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347150 0.000000 3 C 2.437258 2.831694 0.000000 4 C 1.458002 2.438399 1.346855 0.000000 5 H 1.088849 2.134379 3.392609 2.183404 0.000000 6 H 2.184481 3.394133 2.133519 1.088610 2.458346 7 H 3.441451 3.922354 1.090745 2.130062 4.305007 8 H 2.131212 1.090446 3.922042 3.442724 2.495266 9 O 3.853195 3.971551 3.435030 3.582939 4.455910 10 O 4.323445 3.681989 4.763708 4.840867 4.877709 11 S 3.550078 3.340111 3.878261 3.826034 4.075910 12 C 2.874982 2.526068 1.473683 2.470143 3.962362 13 C 2.469815 1.473562 2.526274 2.875947 3.471247 14 C 3.675005 2.441563 3.779941 4.218572 4.573209 15 H 4.045278 2.703063 4.663789 4.879009 4.766261 16 H 4.600580 3.452317 4.219274 4.919214 5.560730 17 C 4.217423 3.779358 2.441932 3.675208 5.303955 18 H 4.918153 4.218745 3.452534 4.600793 6.001559 19 H 4.876304 4.662141 2.701816 4.043575 5.934862 6 7 8 9 10 6 H 0.000000 7 H 2.492588 0.000000 8 H 4.307146 5.012635 0.000000 9 O 4.058722 3.810896 4.647619 0.000000 10 O 5.638352 5.515983 3.780866 2.628185 0.000000 11 S 4.477828 4.559108 3.734991 1.406433 1.406822 12 C 3.471014 2.187983 3.497714 3.564127 4.149963 13 C 3.963126 3.498675 2.186816 3.871464 3.553685 14 C 5.304915 4.657969 2.636040 4.684886 3.663824 15 H 5.937668 5.613871 2.436802 5.286462 3.793772 16 H 6.002263 4.923317 3.716582 5.101631 4.127910 17 C 4.572732 2.638047 4.656357 4.125290 4.699403 18 H 5.560250 3.718305 4.921591 4.696291 4.760345 19 H 4.763625 2.437270 5.611427 4.439291 5.453676 11 12 13 14 15 11 S 0.000000 12 C 3.681753 0.000000 13 C 3.421701 1.487028 0.000000 14 C 4.023567 2.485878 1.343468 0.000000 15 H 4.379764 3.486827 2.137896 1.080345 0.000000 16 H 4.589534 2.770729 2.141022 1.080570 1.800626 17 C 4.409423 1.343452 2.485480 2.941883 4.021831 18 H 4.784443 2.141114 2.770546 2.700291 3.722456 19 H 5.013073 2.136786 3.485823 4.021958 5.101941 16 17 18 19 16 H 0.000000 17 C 2.699967 0.000000 18 H 2.082714 1.080278 0.000000 19 H 3.722883 1.080198 1.800914 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1983419 0.7883668 0.7214543 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.4676578111 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_exo_split_TSPM6_IRC.chk" B after Tr= -0.000546 -0.000108 0.000464 Rot= 1.000000 0.000015 0.000054 0.000002 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124677168806E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.96D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.08D-07 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.21D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.59D-08 Max=6.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.88D-09 Max=9.30D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000278461 -0.000045942 0.000225526 2 6 -0.000287471 -0.000035997 0.000223485 3 6 -0.000073867 -0.000025861 0.000084236 4 6 -0.000161267 -0.000022036 0.000145039 5 1 -0.000032910 -0.000003032 0.000021007 6 1 -0.000012209 -0.000001416 0.000011994 7 1 0.000002619 0.000000506 0.000005167 8 1 -0.000034188 -0.000005567 0.000021062 9 8 0.000460421 0.000134444 -0.000424998 10 8 0.000215863 0.000013943 -0.000103124 11 16 0.000679720 0.000104522 -0.000608803 12 6 -0.000103101 -0.000025845 0.000092536 13 6 -0.000161783 -0.000026903 0.000135401 14 6 -0.000107331 -0.000020771 0.000073855 15 1 -0.000013784 -0.000001909 0.000007587 16 1 0.000003407 -0.000004696 0.000003789 17 6 -0.000083389 -0.000028712 0.000074173 18 1 -0.000009324 -0.000003085 0.000007296 19 1 -0.000002947 -0.000001644 0.000004773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679720 RMS 0.000174547 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 30 Maximum DWI gradient std dev = 0.006752222 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 11.89760 # 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 -0.043240 -1.328835 1.797633 2 6 0 -0.212010 0.006892 1.843217 3 6 0 -1.494685 -1.544436 -0.148433 4 6 0 -0.707073 -2.128377 0.774966 5 1 0 0.582408 -1.856420 2.515811 6 1 0 -0.537662 -3.203608 0.791307 7 1 0 -1.992635 -2.128545 -0.923411 8 1 0 0.271996 0.617749 2.605867 9 8 0 1.460971 -0.684875 -1.727955 10 8 0 2.051009 1.618181 -0.607298 11 16 0 1.919148 0.225910 -0.759262 12 6 0 -1.721030 -0.088608 -0.180381 13 6 0 -1.068602 0.722734 0.881363 14 6 0 -1.234324 2.051804 0.986336 15 1 0 -0.757944 2.652467 1.747511 16 1 0 -1.849822 2.634254 0.315854 17 6 0 -2.480647 0.454243 -1.146391 18 1 0 -2.678565 1.512904 -1.230448 19 1 0 -2.953778 -0.125578 -1.925345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347118 0.000000 3 C 2.437283 2.831703 0.000000 4 C 1.458009 2.438365 1.346843 0.000000 5 H 1.088836 2.134343 3.392617 2.183406 0.000000 6 H 2.184473 3.394095 2.133508 1.088618 2.458330 7 H 3.441476 3.922365 1.090747 2.130060 4.305015 8 H 2.131151 1.090433 3.922037 3.442671 2.495192 9 O 3.886786 4.003833 3.459717 3.612302 4.489314 10 O 4.342173 3.704393 4.773327 4.853283 4.897290 11 S 3.578535 3.370861 3.893777 3.846240 4.104763 12 C 2.875010 2.526105 1.473665 2.470113 3.962378 13 C 2.469788 1.473547 2.526279 2.875910 3.471209 14 C 3.674997 2.441523 3.780004 4.218600 4.573186 15 H 4.045253 2.703011 4.663838 4.879027 4.766224 16 H 4.600595 3.452288 4.219376 4.919280 5.560729 17 C 4.217534 3.779496 2.441876 3.675202 5.304074 18 H 4.918301 4.218931 3.452485 4.600804 6.001729 19 H 4.876435 4.662285 2.701763 4.043584 5.935006 6 7 8 9 10 6 H 0.000000 7 H 2.492582 0.000000 8 H 4.307081 5.012633 0.000000 9 O 4.084756 3.828690 4.678943 0.000000 10 O 5.648624 5.521679 3.806596 2.628324 0.000000 11 S 4.494638 4.568638 3.767060 1.406351 1.406733 12 C 3.470990 2.187969 3.497752 3.588266 4.162170 13 C 3.963101 3.498691 2.186810 3.897262 3.570702 14 C 5.304973 4.658056 2.635980 4.703339 3.677105 15 H 5.937716 5.613944 2.436725 5.304743 3.808554 16 H 6.002370 4.923457 3.716525 5.114208 4.135347 17 C 4.572717 2.637929 4.656524 4.143931 4.709701 18 H 5.560256 3.718188 4.921831 4.713121 4.771611 19 H 4.763621 2.437118 5.611598 4.454412 5.461303 11 12 13 14 15 11 S 0.000000 12 C 3.699314 0.000000 13 C 3.444581 1.487023 0.000000 14 C 4.040468 2.485855 1.343469 0.000000 15 H 4.397603 3.486802 2.137894 1.080334 0.000000 16 H 4.600123 2.770706 2.141031 1.080570 1.800603 17 C 4.422692 1.343458 2.485507 2.941776 4.021761 18 H 4.797639 2.141110 2.770576 2.700069 3.722315 19 H 5.022818 2.136805 3.485848 4.021866 5.101872 16 17 18 19 16 H 0.000000 17 C 2.699731 0.000000 18 H 2.082136 1.080278 0.000000 19 H 3.722683 1.080192 1.800902 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1966726 0.7807593 0.7157969 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.0418920079 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_exo_split_TSPM6_IRC.chk" B after Tr= -0.000539 -0.000103 0.000469 Rot= 1.000000 0.000014 0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125583850025E-01 A.U. after 13 cycles NFock= 12 Conv=0.69D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.02D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=4.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.96D-07 Max=1.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.18D-07 Max=2.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.53D-08 Max=6.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.79D-09 Max=9.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000265389 -0.000043186 0.000214709 2 6 -0.000277289 -0.000032443 0.000215424 3 6 -0.000054237 -0.000022356 0.000073007 4 6 -0.000141713 -0.000016457 0.000132641 5 1 -0.000032403 -0.000002602 0.000019417 6 1 -0.000010038 -0.000000754 0.000010808 7 1 0.000005298 0.000001595 0.000004906 8 1 -0.000034306 -0.000005870 0.000019592 9 8 0.000427995 0.000127340 -0.000400008 10 8 0.000206551 0.000009185 -0.000102133 11 16 0.000614259 0.000089172 -0.000567500 12 6 -0.000091332 -0.000023246 0.000086063 13 6 -0.000150905 -0.000024017 0.000129762 14 6 -0.000098308 -0.000018633 0.000068891 15 1 -0.000013277 -0.000001788 0.000006962 16 1 0.000004733 -0.000005113 0.000004118 17 6 -0.000077969 -0.000026283 0.000071288 18 1 -0.000009348 -0.000003277 0.000007405 19 1 -0.000002321 -0.000001266 0.000004650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614259 RMS 0.000162017 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 20 Maximum DWI gradient std dev = 0.008288336 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 12.20268 # 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 -0.055583 -1.330537 1.808074 2 6 0 -0.225049 0.005068 1.853787 3 6 0 -1.497157 -1.545221 -0.145446 4 6 0 -0.713444 -2.129457 0.781064 5 1 0 0.566157 -1.858500 2.529345 6 1 0 -0.543119 -3.204558 0.797013 7 1 0 -1.990880 -2.128925 -0.923433 8 1 0 0.254711 0.615461 2.619469 9 8 0 1.475855 -0.680714 -1.742360 10 8 0 2.058443 1.619054 -0.610864 11 16 0 1.929773 0.227269 -0.769140 12 6 0 -1.725236 -0.089659 -0.176450 13 6 0 -1.075814 0.721524 0.887252 14 6 0 -1.238823 2.051132 0.989647 15 1 0 -0.764730 2.651662 1.752338 16 1 0 -1.849621 2.634182 0.315400 17 6 0 -2.484300 0.453009 -1.143007 18 1 0 -2.683964 1.511421 -1.226082 19 1 0 -2.955343 -0.126704 -1.923298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347089 0.000000 3 C 2.437307 2.831711 0.000000 4 C 1.458014 2.438332 1.346833 0.000000 5 H 1.088824 2.134308 3.392627 2.183411 0.000000 6 H 2.184466 3.394060 2.133499 1.088626 2.458320 7 H 3.441501 3.922377 1.090751 2.130059 4.305026 8 H 2.131092 1.090421 3.922033 3.442620 2.495117 9 O 3.920861 4.036787 3.483720 3.641368 4.523515 10 O 4.361244 3.727437 4.782420 4.865404 4.917440 11 S 3.606997 3.401820 3.908268 3.865732 4.133991 12 C 2.875040 2.526143 1.473649 2.470088 3.962399 13 C 2.469765 1.473533 2.526287 2.875879 3.471176 14 C 3.674992 2.441486 3.780070 4.218632 4.573166 15 H 4.045233 2.702963 4.663889 4.879048 4.766190 16 H 4.600613 3.452261 4.219481 4.919349 5.560731 17 C 4.217651 3.779634 2.441824 3.675202 5.304199 18 H 4.918456 4.219117 3.452440 4.600823 6.001906 19 H 4.876573 4.662429 2.701713 4.043600 5.935159 6 7 8 9 10 6 H 0.000000 7 H 2.492576 0.000000 8 H 4.307020 5.012633 0.000000 9 O 4.110288 3.845284 4.711349 0.000000 10 O 5.658399 5.526487 3.833497 2.628426 0.000000 11 S 4.510595 4.576787 3.799895 1.406282 1.406654 12 C 3.470970 2.187957 3.497791 3.612257 4.174283 13 C 3.963083 3.498711 2.186806 3.923282 3.587963 14 C 5.305034 4.658148 2.635927 4.721898 3.690567 15 H 5.937767 5.614019 2.436655 5.323332 3.823781 16 H 6.002482 4.923601 3.716474 5.126568 4.142633 17 C 4.572708 2.637813 4.656693 4.162617 4.720100 18 H 5.560268 3.718074 4.922074 4.730337 4.783356 19 H 4.763623 2.436967 5.611772 4.469361 5.468839 11 12 13 14 15 11 S 0.000000 12 C 3.716290 0.000000 13 C 3.467200 1.487019 0.000000 14 C 4.057069 2.485833 1.343471 0.000000 15 H 4.415414 3.486781 2.137892 1.080324 0.000000 16 H 4.610128 2.770685 2.141040 1.080570 1.800579 17 C 4.435625 1.343465 2.485534 2.941670 4.021693 18 H 4.810864 2.141107 2.770606 2.699847 3.722176 19 H 5.032071 2.136823 3.485873 4.021773 5.101804 16 17 18 19 16 H 0.000000 17 C 2.699497 0.000000 18 H 2.081559 1.080278 0.000000 19 H 3.722483 1.080187 1.800891 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1950254 0.7733046 0.7102394 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6217830949 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_exo_split_TSPM6_IRC.chk" B after Tr= -0.000532 -0.000098 0.000473 Rot= 1.000000 0.000012 0.000061 -0.000003 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126430513217E-01 A.U. after 13 cycles NFock= 12 Conv=0.69D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.94D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.84D-07 Max=1.13D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.15D-07 Max=2.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.48D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.70D-09 Max=8.97D-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 -0.000252500 -0.000040778 0.000203477 2 6 -0.000266654 -0.000029110 0.000206675 3 6 -0.000037035 -0.000019257 0.000063334 4 6 -0.000123982 -0.000011262 0.000121434 5 1 -0.000031872 -0.000002188 0.000017701 6 1 -0.000008097 -0.000000075 0.000009800 7 1 0.000007690 0.000002710 0.000004976 8 1 -0.000034313 -0.000006230 0.000017890 9 8 0.000399225 0.000121177 -0.000376192 10 8 0.000197991 0.000005394 -0.000100573 11 16 0.000550344 0.000074597 -0.000527712 12 6 -0.000080554 -0.000021002 0.000079988 13 6 -0.000140248 -0.000021377 0.000124086 14 6 -0.000089523 -0.000016790 0.000063971 15 1 -0.000012746 -0.000001689 0.000006297 16 1 0.000005996 -0.000005581 0.000004528 17 6 -0.000072698 -0.000024073 0.000068323 18 1 -0.000009263 -0.000003567 0.000007441 19 1 -0.000001760 -0.000000900 0.000004555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550344 RMS 0.000150129 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 22 Maximum DWI gradient std dev = 0.010193957 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 12.50776 # 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 -0.068104 -1.332203 1.818742 2 6 0 -0.238436 0.003258 1.864672 3 6 0 -1.499000 -1.545891 -0.142751 4 6 0 -0.719406 -2.130436 0.787020 5 1 0 0.549456 -1.860567 2.543287 6 1 0 -0.547901 -3.205366 0.802413 7 1 0 -1.988035 -2.129135 -0.924043 8 1 0 0.236654 0.613139 2.633652 9 8 0 1.490721 -0.676535 -1.756956 10 8 0 2.066080 1.619771 -0.614624 11 16 0 1.939953 0.228522 -0.778930 12 6 0 -1.729222 -0.090655 -0.172560 13 6 0 -1.083025 0.720358 0.893229 14 6 0 -1.243189 2.050516 0.992954 15 1 0 -0.771550 2.650904 1.757263 16 1 0 -1.848997 2.634190 0.314755 17 6 0 -2.487937 0.451785 -1.139527 18 1 0 -2.689700 1.509893 -1.221398 19 1 0 -2.956737 -0.127810 -1.921250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347063 0.000000 3 C 2.437331 2.831719 0.000000 4 C 1.458019 2.438301 1.346823 0.000000 5 H 1.088813 2.134276 3.392638 2.183418 0.000000 6 H 2.184461 3.394028 2.133491 1.088635 2.458316 7 H 3.441526 3.922388 1.090755 2.130060 4.305039 8 H 2.131035 1.090411 3.922030 3.442572 2.495042 9 O 3.955433 4.070416 3.507118 3.670191 4.558509 10 O 4.380657 3.751108 4.791020 4.877251 4.938147 11 S 3.635389 3.432893 3.921692 3.884465 4.163521 12 C 2.875072 2.526178 1.473635 2.470066 3.962422 13 C 2.469746 1.473521 2.526296 2.875851 3.471146 14 C 3.674989 2.441452 3.780133 4.218663 4.573148 15 H 4.045214 2.702921 4.663939 4.879068 4.766158 16 H 4.600634 3.452239 4.219583 4.919417 5.560735 17 C 4.217767 3.779767 2.441775 3.675207 5.304323 18 H 4.918610 4.219298 3.452399 4.600847 6.002082 19 H 4.876711 4.662569 2.701668 4.043623 5.935312 6 7 8 9 10 6 H 0.000000 7 H 2.492570 0.000000 8 H 4.306964 5.012634 0.000000 9 O 4.135376 3.860769 4.744827 0.000000 10 O 5.667700 5.530450 3.861528 2.628493 0.000000 11 S 4.525666 4.583524 3.833389 1.406226 1.406583 12 C 3.470953 2.187947 3.497831 3.636152 4.186322 13 C 3.963068 3.498732 2.186806 3.949552 3.605472 14 C 5.305095 4.658236 2.635883 4.740578 3.704202 15 H 5.937816 5.614091 2.436600 5.342233 3.839430 16 H 6.002589 4.923740 3.716432 5.138736 4.149773 17 C 4.572704 2.637704 4.656856 4.181393 4.730622 18 H 5.560286 3.717967 4.922309 4.747969 4.795590 19 H 4.763631 2.436824 5.611941 4.484192 5.476312 11 12 13 14 15 11 S 0.000000 12 C 3.732614 0.000000 13 C 3.489472 1.487016 0.000000 14 C 4.073283 2.485813 1.343473 0.000000 15 H 4.433109 3.486761 2.137892 1.080314 0.000000 16 H 4.619473 2.770668 2.141051 1.080570 1.800556 17 C 4.448155 1.343471 2.485559 2.941567 4.021630 18 H 4.824041 2.141105 2.770635 2.699634 3.722047 19 H 5.040778 2.136842 3.485897 4.021684 5.101741 16 17 18 19 16 H 0.000000 17 C 2.699273 0.000000 18 H 2.081008 1.080280 0.000000 19 H 3.722291 1.080183 1.800881 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1934095 0.7660065 0.7047841 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2074973342 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_exo_split_TSPM6_IRC.chk" B after Tr= -0.000523 -0.000093 0.000477 Rot= 1.000000 0.000011 0.000063 -0.000005 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127220430967E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=7.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.92D-06 Max=4.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.74D-07 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.13D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.42D-08 Max=6.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.61D-09 Max=8.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000239814 -0.000038691 0.000191908 2 6 -0.000255656 -0.000025990 0.000197350 3 6 -0.000022049 -0.000016526 0.000055035 4 6 -0.000107912 -0.000006426 0.000111303 5 1 -0.000031316 -0.000001797 0.000015882 6 1 -0.000006367 0.000000615 0.000008952 7 1 0.000009805 0.000003843 0.000005320 8 1 -0.000034222 -0.000006640 0.000015987 9 8 0.000373518 0.000115909 -0.000353152 10 8 0.000190048 0.000002427 -0.000098541 11 16 0.000488432 0.000060796 -0.000489638 12 6 -0.000070697 -0.000019076 0.000074267 13 6 -0.000129852 -0.000018954 0.000118415 14 6 -0.000080994 -0.000015232 0.000059106 15 1 -0.000012192 -0.000001609 0.000005602 16 1 0.000007197 -0.000006095 0.000005009 17 6 -0.000067594 -0.000022066 0.000065303 18 1 -0.000009081 -0.000003941 0.000007412 19 1 -0.000001253 -0.000000547 0.000004480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489638 RMS 0.000138877 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 16 Maximum DWI gradient std dev = 0.012506942 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 12.81283 # 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 -0.080790 -1.333835 1.829616 2 6 0 -0.252150 0.001459 1.875845 3 6 0 -1.500231 -1.546447 -0.140328 4 6 0 -0.724963 -2.131314 0.792840 5 1 0 0.532325 -1.862626 2.557603 6 1 0 -0.552020 -3.206033 0.807524 7 1 0 -1.984132 -2.129177 -0.925198 8 1 0 0.217856 0.610781 2.648371 9 8 0 1.505614 -0.672333 -1.771755 10 8 0 2.073942 1.620335 -0.618573 11 16 0 1.949628 0.229674 -0.788606 12 6 0 -1.732990 -0.091599 -0.168708 13 6 0 -1.090221 0.719234 0.899285 14 6 0 -1.247400 2.049955 0.996247 15 1 0 -0.778371 2.650191 1.762266 16 1 0 -1.847930 2.634274 0.313920 17 6 0 -2.491553 0.450564 -1.135956 18 1 0 -2.695755 1.508314 -1.216415 19 1 0 -2.957962 -0.128902 -1.919200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347039 0.000000 3 C 2.437354 2.831726 0.000000 4 C 1.458025 2.438273 1.346815 0.000000 5 H 1.088804 2.134247 3.392651 2.183427 0.000000 6 H 2.184457 3.394000 2.133483 1.088644 2.458317 7 H 3.441552 3.922399 1.090760 2.130062 4.305056 8 H 2.130982 1.090402 3.922028 3.442527 2.494969 9 O 3.990505 4.104718 3.529975 3.698817 4.594281 10 O 4.400412 3.775392 4.799160 4.888848 4.959404 11 S 3.663639 3.463988 3.934005 3.902394 4.193278 12 C 2.875102 2.526211 1.473623 2.470047 3.962443 13 C 2.469729 1.473510 2.526304 2.875825 3.471120 14 C 3.674986 2.441424 3.780190 4.218688 4.573133 15 H 4.045198 2.702885 4.663981 4.879081 4.766131 16 H 4.600653 3.452221 4.219676 4.919476 5.560740 17 C 4.217876 3.779890 2.441731 3.675213 5.304438 18 H 4.918756 4.219465 3.452363 4.600872 6.002245 19 H 4.876843 4.662700 2.701629 4.043649 5.935458 6 7 8 9 10 6 H 0.000000 7 H 2.492566 0.000000 8 H 4.306913 5.012637 0.000000 9 O 4.160068 3.875226 4.779353 0.000000 10 O 5.676553 5.533609 3.890653 2.628527 0.000000 11 S 4.539819 4.588824 3.867440 1.406182 1.406522 12 C 3.470939 2.187939 3.497867 3.659995 4.198313 13 C 3.963055 3.498752 2.186809 3.976087 3.623231 14 C 5.305147 4.658313 2.635851 4.759388 3.718002 15 H 5.937856 5.614151 2.436564 5.361442 3.855475 16 H 6.002684 4.923864 3.716404 5.150723 4.156765 17 C 4.572702 2.637605 4.657006 4.200295 4.741287 18 H 5.560305 3.717871 4.922527 4.766039 4.808323 19 H 4.763645 2.436696 5.612099 4.498952 5.483751 11 12 13 14 15 11 S 0.000000 12 C 3.748222 0.000000 13 C 3.511315 1.487014 0.000000 14 C 4.089024 2.485794 1.343475 0.000000 15 H 4.450599 3.486743 2.137892 1.080305 0.000000 16 H 4.628079 2.770654 2.141063 1.080571 1.800532 17 C 4.460218 1.343476 2.485583 2.941473 4.021574 18 H 4.837099 2.141104 2.770663 2.699440 3.721933 19 H 5.048888 2.136860 3.485921 4.021601 5.101683 16 17 18 19 16 H 0.000000 17 C 2.699071 0.000000 18 H 2.080509 1.080281 0.000000 19 H 3.722115 1.080180 1.800871 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1918343 0.7588684 0.6994335 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.7992292696 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_exo_split_TSPM6_IRC.chk" B after Tr= -0.000514 -0.000089 0.000481 Rot= 1.000000 0.000010 0.000066 -0.000007 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127956664662E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=7.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.67D-07 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.10D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.37D-08 Max=6.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.53D-09 Max=8.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000227367 -0.000036901 0.000180099 2 6 -0.000244439 -0.000023078 0.000187590 3 6 -0.000009072 -0.000014116 0.000047950 4 6 -0.000093382 -0.000001939 0.000102145 5 1 -0.000030737 -0.000001427 0.000013983 6 1 -0.000004833 0.000001313 0.000008242 7 1 0.000011666 0.000004982 0.000005898 8 1 -0.000034044 -0.000007097 0.000013916 9 8 0.000350363 0.000111479 -0.000330561 10 8 0.000182598 0.000000118 -0.000096115 11 16 0.000429010 0.000047819 -0.000453556 12 6 -0.000061709 -0.000017438 0.000068876 13 6 -0.000119746 -0.000016726 0.000112784 14 6 -0.000072747 -0.000013947 0.000054313 15 1 -0.000011626 -0.000001545 0.000004887 16 1 0.000008338 -0.000006654 0.000005556 17 6 -0.000062661 -0.000020248 0.000062242 18 1 -0.000008813 -0.000004385 0.000007327 19 1 -0.000000800 -0.000000209 0.000004424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453556 RMS 0.000128277 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 8 Maximum DWI gradient std dev = 0.015265760 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 13.11791 # 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 -0.093628 -1.335437 1.840674 2 6 0 -0.266174 -0.000330 1.887279 3 6 0 -1.500860 -1.546892 -0.138161 4 6 0 -0.730120 -2.132095 0.798529 5 1 0 0.514785 -1.864680 2.572256 6 1 0 -0.555490 -3.206561 0.812363 7 1 0 -1.979203 -2.129053 -0.926860 8 1 0 0.198347 0.608385 2.663583 9 8 0 1.520569 -0.668106 -1.786759 10 8 0 2.082051 1.620754 -0.622708 11 16 0 1.958746 0.230730 -0.798148 12 6 0 -1.736537 -0.092494 -0.164897 13 6 0 -1.097388 0.718152 0.905407 14 6 0 -1.251432 2.049446 0.999515 15 1 0 -0.785158 2.649522 1.767328 16 1 0 -1.846400 2.634429 0.312896 17 6 0 -2.495142 0.449342 -1.132302 18 1 0 -2.702108 1.506679 -1.211150 19 1 0 -2.959023 -0.129986 -1.917143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347017 0.000000 3 C 2.437377 2.831733 0.000000 4 C 1.458030 2.438246 1.346808 0.000000 5 H 1.088796 2.134219 3.392665 2.183439 0.000000 6 H 2.184456 3.393975 2.133477 1.088653 2.458324 7 H 3.441579 3.922411 1.090765 2.130067 4.305076 8 H 2.130932 1.090395 3.922027 3.442485 2.494899 9 O 4.026069 4.139677 3.552348 3.727275 4.630810 10 O 4.420509 3.800278 4.806873 4.900215 4.981202 11 S 3.691680 3.495022 3.945174 3.919480 4.223196 12 C 2.875130 2.526239 1.473612 2.470028 3.962461 13 C 2.469713 1.473501 2.526311 2.875798 3.471096 14 C 3.674982 2.441401 3.780234 4.218702 4.573119 15 H 4.045181 2.702859 4.664012 4.879084 4.766107 16 H 4.600669 3.452209 4.219751 4.919520 5.560745 17 C 4.217973 3.779996 2.441693 3.675218 5.304537 18 H 4.918884 4.219610 3.452332 4.600893 6.002385 19 H 4.876965 4.662818 2.701599 4.043677 5.935588 6 7 8 9 10 6 H 0.000000 7 H 2.492565 0.000000 8 H 4.306866 5.012641 0.000000 9 O 4.184400 3.888727 4.814898 0.000000 10 O 5.684983 5.536005 3.920835 2.628528 0.000000 11 S 4.553032 4.592667 3.901950 1.406149 1.406468 12 C 3.470926 2.187933 3.497900 3.683816 4.210276 13 C 3.963039 3.498768 2.186815 4.002894 3.641244 14 C 5.305183 4.658371 2.635837 4.778326 3.731956 15 H 5.937880 5.614194 2.436554 5.380944 3.871889 16 H 6.002757 4.923962 3.716392 5.162535 4.163607 17 C 4.572702 2.637522 4.657136 4.219353 4.752115 18 H 5.560324 3.717790 4.922715 4.784560 4.821562 19 H 4.763663 2.436591 5.612239 4.513681 5.491183 11 12 13 14 15 11 S 0.000000 12 C 3.763057 0.000000 13 C 3.532653 1.487013 0.000000 14 C 4.104213 2.485776 1.343477 0.000000 15 H 4.467800 3.486727 2.137893 1.080296 0.000000 16 H 4.635874 2.770643 2.141076 1.080573 1.800509 17 C 4.471753 1.343481 2.485605 2.941392 4.021528 18 H 4.849967 2.141104 2.770689 2.699277 3.721844 19 H 5.056355 2.136877 3.485945 4.021527 5.101635 16 17 18 19 16 H 0.000000 17 C 2.698902 0.000000 18 H 2.080090 1.080283 0.000000 19 H 3.721962 1.080177 1.800862 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1903094 0.7518938 0.6941896 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3972132809 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_exo_split_TSPM6_IRC.chk" B after Tr= -0.000504 -0.000085 0.000484 Rot= 1.000000 0.000009 0.000068 -0.000009 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128642166788E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=1.10D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.07D-07 Max=2.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.32D-08 Max=6.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.45D-09 Max=8.40D-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 -0.000215234 -0.000035390 0.000168169 2 6 -0.000233134 -0.000020372 0.000177546 3 6 0.000002091 -0.000012003 0.000041929 4 6 -0.000080275 0.000002227 0.000093868 5 1 -0.000030144 -0.000001079 0.000012023 6 1 -0.000003473 0.000002013 0.000007657 7 1 0.000013292 0.000006120 0.000006669 8 1 -0.000033795 -0.000007594 0.000011705 9 8 0.000329304 0.000107815 -0.000308176 10 8 0.000175515 -0.000001712 -0.000093368 11 16 0.000372595 0.000035760 -0.000419748 12 6 -0.000053538 -0.000016057 0.000063792 13 6 -0.000109986 -0.000014673 0.000107247 14 6 -0.000064810 -0.000012932 0.000049618 15 1 -0.000011051 -0.000001495 0.000004162 16 1 0.000009423 -0.000007256 0.000006161 17 6 -0.000057912 -0.000018599 0.000059170 18 1 -0.000008474 -0.000004889 0.000007198 19 1 -0.000000395 0.000000117 0.000004379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419748 RMS 0.000118353 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 20 Maximum DWI gradient std dev = 0.018515907 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 13.42299 # 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 -0.106605 -1.337012 1.851895 2 6 0 -0.280491 -0.002115 1.898949 3 6 0 -1.500903 -1.547228 -0.136236 4 6 0 -0.734882 -2.132781 0.804091 5 1 0 0.496855 -1.866737 2.587210 6 1 0 -0.558320 -3.206953 0.816944 7 1 0 -1.973279 -2.128762 -0.928990 8 1 0 0.178151 0.605944 2.679245 9 8 0 1.535613 -0.663851 -1.801959 10 8 0 2.090425 1.621036 -0.627023 11 16 0 1.967260 0.231695 -0.807539 12 6 0 -1.739862 -0.093342 -0.161127 13 6 0 -1.104510 0.717107 0.911584 14 6 0 -1.255260 2.048984 1.002747 15 1 0 -0.791876 2.648893 1.772428 16 1 0 -1.844382 2.634651 0.311682 17 6 0 -2.498698 0.448115 -1.128568 18 1 0 -2.708740 1.504979 -1.205621 19 1 0 -2.959922 -0.131068 -1.915079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346997 0.000000 3 C 2.437400 2.831741 0.000000 4 C 1.458037 2.438221 1.346802 0.000000 5 H 1.088789 2.134194 3.392681 2.183454 0.000000 6 H 2.184456 3.393952 2.133472 1.088662 2.458336 7 H 3.441607 3.922423 1.090771 2.130074 4.305100 8 H 2.130886 1.090389 3.922027 3.442447 2.494834 9 O 4.062103 4.175267 3.574272 3.755582 4.668058 10 O 4.440949 3.825755 4.814188 4.911373 5.003531 11 S 3.719456 3.525923 3.955170 3.935691 4.253214 12 C 2.875152 2.526262 1.473603 2.470009 3.962473 13 C 2.469698 1.473492 2.526314 2.875768 3.471073 14 C 3.674974 2.441385 3.780259 4.218698 4.573107 15 H 4.045164 2.702844 4.664026 4.879070 4.766090 16 H 4.600678 3.452204 4.219801 4.919539 5.560748 17 C 4.218050 3.780080 2.441661 3.675220 5.304610 18 H 4.918987 4.219726 3.452307 4.600909 6.002490 19 H 4.877070 4.662916 2.701579 4.043704 5.935694 6 7 8 9 10 6 H 0.000000 7 H 2.492567 0.000000 8 H 4.306825 5.012647 0.000000 9 O 4.208394 3.901328 4.851420 0.000000 10 O 5.693011 5.537677 3.952039 2.628498 0.000000 11 S 4.565282 4.595036 3.936831 1.406127 1.406423 12 C 3.470913 2.187929 3.497925 3.707634 4.222233 13 C 3.963020 3.498777 2.186825 4.029964 3.659510 14 C 5.305198 4.658403 2.635844 4.797377 3.746051 15 H 5.937881 5.614210 2.436577 5.400714 3.888639 16 H 6.002799 4.924022 3.716402 5.174163 4.170287 17 C 4.572702 2.637460 4.657237 4.238583 4.763123 18 H 5.560340 3.717729 4.922863 4.803538 4.835311 19 H 4.763687 2.436518 5.612352 4.528409 5.498633 11 12 13 14 15 11 S 0.000000 12 C 3.777069 0.000000 13 C 3.553419 1.487012 0.000000 14 C 4.118776 2.485759 1.343478 0.000000 15 H 4.484630 3.486712 2.137894 1.080289 0.000000 16 H 4.642788 2.770635 2.141091 1.080574 1.800486 17 C 4.482709 1.343484 2.485625 2.941329 4.021497 18 H 4.862582 2.141104 2.770713 2.699154 3.721785 19 H 5.063138 2.136895 3.485968 4.021467 5.101598 16 17 18 19 16 H 0.000000 17 C 2.698776 0.000000 18 H 2.079779 1.080286 0.000000 19 H 3.721840 1.080176 1.800853 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1888449 0.7450858 0.6890547 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0017312444 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_exo_split_TSPM6_IRC.chk" B after Tr= -0.000494 -0.000081 0.000486 Rot= 1.000000 0.000008 0.000070 -0.000010 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129279837615E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=4.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.53D-07 Max=1.08D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.04D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.27D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.38D-09 Max=8.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000203494 -0.000034147 0.000156232 2 6 -0.000221880 -0.000017865 0.000167349 3 6 0.000011622 -0.000010143 0.000036827 4 6 -0.000068489 0.000006085 0.000086415 5 1 -0.000029549 -0.000000755 0.000010025 6 1 -0.000002277 0.000002714 0.000007182 7 1 0.000014704 0.000007254 0.000007603 8 1 -0.000033495 -0.000008128 0.000009384 9 8 0.000309934 0.000104827 -0.000285839 10 8 0.000168688 -0.000003256 -0.000090368 11 16 0.000319684 0.000024755 -0.000388460 12 6 -0.000046124 -0.000014915 0.000059000 13 6 -0.000100604 -0.000012778 0.000101853 14 6 -0.000057222 -0.000012172 0.000045048 15 1 -0.000010475 -0.000001458 0.000003435 16 1 0.000010455 -0.000007900 0.000006823 17 6 -0.000053366 -0.000017101 0.000056115 18 1 -0.000008076 -0.000005443 0.000007030 19 1 -0.000000035 0.000000427 0.000004346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388460 RMS 0.000109127 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 26 Maximum DWI gradient std dev = 0.022300995 at pt 50 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 13.72807 # 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 -0.119712 -1.338567 1.863258 2 6 0 -0.295084 -0.003901 1.910831 3 6 0 -1.500370 -1.547455 -0.134537 4 6 0 -0.739252 -2.133374 0.809528 5 1 0 0.478550 -1.868805 2.602432 6 1 0 -0.560524 -3.207211 0.821281 7 1 0 -1.966387 -2.128304 -0.931556 8 1 0 0.157291 0.603454 2.695315 9 8 0 1.550758 -0.659570 -1.817336 10 8 0 2.099077 1.621188 -0.631512 11 16 0 1.975134 0.232578 -0.816768 12 6 0 -1.742963 -0.094146 -0.157399 13 6 0 -1.111576 0.716097 0.917804 14 6 0 -1.258860 2.048566 1.005932 15 1 0 -0.798490 2.648300 1.777547 16 1 0 -1.841854 2.634935 0.310278 17 6 0 -2.502212 0.446878 -1.124761 18 1 0 -2.715632 1.503210 -1.199845 19 1 0 -2.960661 -0.132151 -1.913006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346979 0.000000 3 C 2.437424 2.831750 0.000000 4 C 1.458045 2.438198 1.346797 0.000000 5 H 1.088783 2.134172 3.392697 2.183471 0.000000 6 H 2.184459 3.393932 2.133469 1.088672 2.458354 7 H 3.441638 3.922436 1.090777 2.130084 4.305128 8 H 2.130844 1.090385 3.922030 3.442414 2.494774 9 O 4.098570 4.211444 3.595766 3.783736 4.705978 10 O 4.461732 3.851809 4.821131 4.922342 5.026386 11 S 3.746921 3.556629 3.963973 3.951007 4.283282 12 C 2.875167 2.526277 1.473595 2.469987 3.962475 13 C 2.469680 1.473485 2.526311 2.875732 3.471051 14 C 3.674961 2.441378 3.780260 4.218672 4.573096 15 H 4.045145 2.702841 4.664018 4.879035 4.766079 16 H 4.600678 3.452205 4.219817 4.919528 5.560748 17 C 4.218101 3.780137 2.441638 3.675215 5.304649 18 H 4.919054 4.219803 3.452289 4.600913 6.002549 19 H 4.877151 4.662990 2.701571 4.043729 5.935767 6 7 8 9 10 6 H 0.000000 7 H 2.492575 0.000000 8 H 4.306789 5.012654 0.000000 9 O 4.232055 3.913067 4.888865 0.000000 10 O 5.700660 5.538656 3.984231 2.628439 0.000000 11 S 4.576562 4.595925 3.972006 1.406115 1.406385 12 C 3.470900 2.187929 3.497941 3.731447 4.234197 13 C 3.962994 3.498778 2.186838 4.057274 3.678025 14 C 5.305182 4.658400 2.635877 4.816513 3.760268 15 H 5.937852 5.614193 2.436640 5.420715 3.905690 16 H 6.002799 4.924033 3.716437 5.185588 4.176792 17 C 4.572702 2.637422 4.657302 4.257987 4.774323 18 H 5.560351 3.717692 4.922959 4.822965 4.849571 19 H 4.763715 2.436483 5.612430 4.543151 5.506122 11 12 13 14 15 11 S 0.000000 12 C 3.790219 0.000000 13 C 3.573557 1.487012 0.000000 14 C 4.132646 2.485742 1.343478 0.000000 15 H 4.501019 3.486697 2.137894 1.080283 0.000000 16 H 4.648758 2.770629 2.141106 1.080576 1.800463 17 C 4.493041 1.343486 2.485643 2.941290 4.021483 18 H 4.874888 2.141103 2.770736 2.699083 3.721764 19 H 5.069205 2.136911 3.485990 4.021425 5.101576 16 17 18 19 16 H 0.000000 17 C 2.698704 0.000000 18 H 2.079606 1.080288 0.000000 19 H 3.721759 1.080176 1.800845 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1874507 0.7384474 0.6840305 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6131072183 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_exo_split_TSPM6_IRC.chk" B after Tr= -0.000482 -0.000078 0.000487 Rot= 1.000000 0.000007 0.000072 -0.000012 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129872541442E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.87D-06 Max=4.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.47D-07 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.01D-07 Max=2.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.23D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.31D-09 Max=8.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000192216 -0.000033153 0.000144398 2 6 -0.000210809 -0.000015547 0.000157132 3 6 0.000019701 -0.000008528 0.000032532 4 6 -0.000057939 0.000009658 0.000079716 5 1 -0.000028961 -0.000000454 0.000008004 6 1 -0.000001231 0.000003414 0.000006806 7 1 0.000015922 0.000008376 0.000008672 8 1 -0.000033157 -0.000008696 0.000006976 9 8 0.000291897 0.000102386 -0.000263471 10 8 0.000162018 -0.000004710 -0.000087171 11 16 0.000270716 0.000014982 -0.000359878 12 6 -0.000039435 -0.000013975 0.000054489 13 6 -0.000091645 -0.000011018 0.000096651 14 6 -0.000050019 -0.000011666 0.000040637 15 1 -0.000009905 -0.000001431 0.000002714 16 1 0.000011437 -0.000008588 0.000007540 17 6 -0.000049031 -0.000015736 0.000053103 18 1 -0.000007626 -0.000006039 0.000006833 19 1 0.000000284 0.000000725 0.000004319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359878 RMS 0.000100616 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 7 Maximum DWI gradient std dev = 0.026669763 at pt 67 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 14.03314 # 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 -0.132939 -1.340107 1.874742 2 6 0 -0.309941 -0.005693 1.922901 3 6 0 -1.499274 -1.547576 -0.133054 4 6 0 -0.743237 -2.133878 0.814842 5 1 0 0.459882 -1.870893 2.617888 6 1 0 -0.562113 -3.207336 0.825387 7 1 0 -1.958553 -2.127676 -0.934525 8 1 0 0.135790 0.600906 2.711755 9 8 0 1.566005 -0.655268 -1.832855 10 8 0 2.108016 1.621220 -0.636166 11 16 0 1.982342 0.233391 -0.825831 12 6 0 -1.745840 -0.094910 -0.153717 13 6 0 -1.118573 0.715118 0.924057 14 6 0 -1.262205 2.048188 1.009061 15 1 0 -0.804965 2.647739 1.782669 16 1 0 -1.838789 2.635275 0.308682 17 6 0 -2.505680 0.445626 -1.120889 18 1 0 -2.722763 1.501363 -1.193839 19 1 0 -2.961241 -0.133240 -1.910926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346963 0.000000 3 C 2.437449 2.831760 0.000000 4 C 1.458055 2.438178 1.346792 0.000000 5 H 1.088778 2.134152 3.392714 2.183491 0.000000 6 H 2.184464 3.393913 2.133467 1.088682 2.458377 7 H 3.441672 3.922450 1.090783 2.130098 4.305160 8 H 2.130807 1.090381 3.922034 3.442385 2.494722 9 O 4.135419 4.248156 3.616832 3.811718 4.744510 10 O 4.482855 3.878426 4.827725 4.933136 5.049759 11 S 3.774043 3.587095 3.971578 3.965420 4.313363 12 C 2.875171 2.526283 1.473588 2.469962 3.962464 13 C 2.469661 1.473480 2.526302 2.875688 3.471028 14 C 3.674940 2.441380 3.780231 4.218616 4.573085 15 H 4.045122 2.702854 4.663982 4.878972 4.766075 16 H 4.600665 3.452215 4.219792 4.919477 5.560743 17 C 4.218121 3.780161 2.441624 3.675201 5.304646 18 H 4.919077 4.219833 3.452278 4.600902 6.002550 19 H 4.877202 4.663034 2.701578 4.043749 5.935797 6 7 8 9 10 6 H 0.000000 7 H 2.492589 0.000000 8 H 4.306758 5.012663 0.000000 9 O 4.255372 3.923964 4.927167 0.000000 10 O 5.707949 5.538973 4.017374 2.628353 0.000000 11 S 4.586870 4.595335 4.007411 1.406111 1.406356 12 C 3.470886 2.187931 3.497946 3.755240 4.246182 13 C 3.962957 3.498767 2.186855 4.084787 3.696781 14 C 5.305129 4.658354 2.635941 4.835694 3.774581 15 H 5.937784 5.614133 2.436750 5.440898 3.923005 16 H 6.002748 4.923983 3.716501 5.196776 4.183099 17 C 4.572699 2.637416 4.657321 4.277556 4.785725 18 H 5.560353 3.717685 4.922988 4.842823 4.864339 19 H 4.763747 2.436497 5.612465 4.557913 5.513666 11 12 13 14 15 11 S 0.000000 12 C 3.802481 0.000000 13 C 3.593027 1.487013 0.000000 14 C 4.145769 2.485724 1.343477 0.000000 15 H 4.516905 3.486684 2.137894 1.080277 0.000000 16 H 4.653731 2.770625 2.141121 1.080578 1.800439 17 C 4.502715 1.343487 2.485658 2.941279 4.021490 18 H 4.886839 2.141102 2.770756 2.699076 3.721790 19 H 5.074531 2.136926 3.486010 4.021402 5.101570 16 17 18 19 16 H 0.000000 17 C 2.698700 0.000000 18 H 2.079600 1.080291 0.000000 19 H 3.721725 1.080176 1.800837 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1861365 0.7319807 0.6791181 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2316921582 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_exo_split_TSPM6_IRC.chk" B after Tr= -0.000470 -0.000075 0.000488 Rot= 1.000000 0.000006 0.000074 -0.000013 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130423092240E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.85D-06 Max=4.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.40D-07 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.99D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.18D-08 Max=5.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.26D-09 Max=7.89D-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 -0.000181467 -0.000032395 0.000132765 2 6 -0.000200022 -0.000013409 0.000146992 3 6 0.000026485 -0.000007119 0.000028936 4 6 -0.000048546 0.000012964 0.000073719 5 1 -0.000028390 -0.000000173 0.000005977 6 1 -0.000000324 0.000004111 0.000006519 7 1 0.000016965 0.000009485 0.000009853 8 1 -0.000032796 -0.000009293 0.000004504 9 8 0.000274850 0.000100315 -0.000241130 10 8 0.000155414 -0.000006219 -0.000083839 11 16 0.000226083 0.000006619 -0.000334022 12 6 -0.000033412 -0.000013226 0.000050244 13 6 -0.000083145 -0.000009380 0.000091689 14 6 -0.000043234 -0.000011399 0.000036410 15 1 -0.000009348 -0.000001414 0.000002007 16 1 0.000012372 -0.000009318 0.000008310 17 6 -0.000044911 -0.000014491 0.000050152 18 1 -0.000007138 -0.000006665 0.000006616 19 1 0.000000565 0.000001009 0.000004298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334022 RMS 0.000092817 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 9 Maximum DWI gradient std dev = 0.031751258 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 14.33822 # 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 -0.146283 -1.341639 1.886328 2 6 0 -0.325052 -0.007500 1.935136 3 6 0 -1.497626 -1.547593 -0.131775 4 6 0 -0.746844 -2.134296 0.820036 5 1 0 0.440859 -1.873011 2.633547 6 1 0 -0.563101 -3.207331 0.829272 7 1 0 -1.949800 -2.126877 -0.937870 8 1 0 0.113663 0.598292 2.728528 9 8 0 1.581341 -0.650953 -1.848474 10 8 0 2.117245 1.621141 -0.640976 11 16 0 1.988873 0.234147 -0.834731 12 6 0 -1.748490 -0.095637 -0.150084 13 6 0 -1.125488 0.714166 0.930332 14 6 0 -1.265274 2.047843 1.012125 15 1 0 -0.811270 2.647205 1.787778 16 1 0 -1.835162 2.635665 0.306896 17 6 0 -2.509093 0.444356 -1.116958 18 1 0 -2.730115 1.499433 -1.187618 19 1 0 -2.961664 -0.134339 -1.908840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346948 0.000000 3 C 2.437475 2.831773 0.000000 4 C 1.458066 2.438159 1.346788 0.000000 5 H 1.088775 2.134135 3.392732 2.183514 0.000000 6 H 2.184471 3.393896 2.133467 1.088693 2.458405 7 H 3.441710 3.922465 1.090789 2.130115 4.305197 8 H 2.130775 1.090378 3.922041 3.442361 2.494678 9 O 4.172586 4.285333 3.637451 3.839492 4.783580 10 O 4.504319 3.905591 4.833989 4.943770 5.073645 11 S 3.800810 3.617293 3.977992 3.978935 4.343434 12 C 2.875163 2.526280 1.473582 2.469931 3.962438 13 C 2.469636 1.473476 2.526284 2.875634 3.471005 14 C 3.674910 2.441393 3.780166 4.218525 4.573074 15 H 4.045095 2.702883 4.663914 4.878875 4.766079 16 H 4.600637 3.452233 4.219716 4.919377 5.560732 17 C 4.218100 3.780144 2.441620 3.675175 5.304592 18 H 4.919047 4.219807 3.452275 4.600873 6.002480 19 H 4.877216 4.663043 2.701602 4.043763 5.935775 6 7 8 9 10 6 H 0.000000 7 H 2.492611 0.000000 8 H 4.306733 5.012673 0.000000 9 O 4.278320 3.934020 4.966250 0.000000 10 O 5.714895 5.538649 4.051434 2.628242 0.000000 11 S 4.596221 4.593280 4.042997 1.406116 1.406333 12 C 3.470869 2.187937 3.497936 3.778979 4.258193 13 C 3.962907 3.498742 2.186877 4.112449 3.715768 14 C 5.305030 4.658255 2.636040 4.854868 3.788964 15 H 5.937669 5.614023 2.436915 5.461205 3.940540 16 H 6.002634 4.923859 3.716599 5.207684 4.189181 17 C 4.572692 2.637445 4.657285 4.297263 4.797331 18 H 5.560344 3.717713 4.922939 4.863080 4.879603 19 H 4.763785 2.436567 5.612447 4.572683 5.521277 11 12 13 14 15 11 S 0.000000 12 C 3.813841 0.000000 13 C 3.611802 1.487014 0.000000 14 C 4.158105 2.485706 1.343475 0.000000 15 H 4.532240 3.486670 2.137892 1.080273 0.000000 16 H 4.657664 2.770623 2.141137 1.080580 1.800416 17 C 4.511711 1.343486 2.485670 2.941302 4.021522 18 H 4.898401 2.141101 2.770774 2.699145 3.721871 19 H 5.079105 2.136940 3.486029 4.021405 5.101584 16 17 18 19 16 H 0.000000 17 C 2.698774 0.000000 18 H 2.079792 1.080293 0.000000 19 H 3.721749 1.080178 1.800829 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1849121 0.7256870 0.6743181 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8578440859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_exo_split_TSPM6_IRC.chk" B after Tr= -0.000457 -0.000073 0.000488 Rot= 1.000000 0.000005 0.000076 -0.000014 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130934218581E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.50D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=4.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.34D-07 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.14D-08 Max=5.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.21D-09 Max=7.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000171294 -0.000031863 0.000121401 2 6 -0.000189601 -0.000011434 0.000137018 3 6 0.000032119 -0.000005909 0.000025952 4 6 -0.000040234 0.000016027 0.000068384 5 1 -0.000027848 0.000000089 0.000003951 6 1 0.000000457 0.000004804 0.000006312 7 1 0.000017856 0.000010581 0.000011129 8 1 -0.000032423 -0.000009916 0.000001984 9 8 0.000258500 0.000098428 -0.000218928 10 8 0.000148803 -0.000007913 -0.000080428 11 16 0.000186063 -0.000000163 -0.000310820 12 6 -0.000028017 -0.000012638 0.000046255 13 6 -0.000075107 -0.000007842 0.000086986 14 6 -0.000036906 -0.000011369 0.000032405 15 1 -0.000008813 -0.000001406 0.000001321 16 1 0.000013260 -0.000010092 0.000009132 17 6 -0.000041010 -0.000013349 0.000047282 18 1 -0.000006620 -0.000007317 0.000006383 19 1 0.000000814 0.000001281 0.000004281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310820 RMS 0.000085710 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.037580077 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 14.64329 # 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 -0.159742 -1.343172 1.897998 2 6 0 -0.340408 -0.009328 1.947516 3 6 0 -1.495438 -1.547505 -0.130691 4 6 0 -0.750082 -2.134632 0.825111 5 1 0 0.421485 -1.875172 2.649380 6 1 0 -0.563503 -3.207199 0.832948 7 1 0 -1.940153 -2.125903 -0.941564 8 1 0 0.090926 0.595601 2.745595 9 8 0 1.596738 -0.646637 -1.864139 10 8 0 2.126761 1.620962 -0.645932 11 16 0 1.994730 0.234864 -0.843478 12 6 0 -1.750915 -0.096329 -0.146502 13 6 0 -1.132313 0.713237 0.936620 14 6 0 -1.268044 2.047527 1.015117 15 1 0 -0.817376 2.646689 1.792862 16 1 0 -1.830950 2.636097 0.304921 17 6 0 -2.512445 0.443063 -1.112977 18 1 0 -2.737668 1.497414 -1.181201 19 1 0 -2.961927 -0.135449 -1.906751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346934 0.000000 3 C 2.437502 2.831789 0.000000 4 C 1.458080 2.438143 1.346785 0.000000 5 H 1.088772 2.134120 3.392750 2.183540 0.000000 6 H 2.184480 3.393879 2.133469 1.088703 2.458439 7 H 3.441751 3.922482 1.090795 2.130138 4.305239 8 H 2.130750 1.090375 3.922049 3.442343 2.494644 9 O 4.209995 4.322895 3.657589 3.867009 4.823108 10 O 4.526120 3.933287 4.839936 4.954259 5.098039 11 S 3.827223 3.647212 3.983237 3.991578 4.373489 12 C 2.875139 2.526264 1.473578 2.469894 3.962393 13 C 2.469607 1.473473 2.526255 2.875567 3.470979 14 C 3.674867 2.441419 3.780058 4.218392 4.573061 15 H 4.045061 2.702931 4.663805 4.878739 4.766091 16 H 4.600588 3.452261 4.219580 4.919220 5.560711 17 C 4.218034 3.780082 2.441628 3.675135 5.304478 18 H 4.918953 4.219715 3.452280 4.600820 6.002327 19 H 4.877187 4.663009 2.701645 4.043768 5.935693 6 7 8 9 10 6 H 0.000000 7 H 2.492642 0.000000 8 H 4.306714 5.012685 0.000000 9 O 4.300860 3.943219 5.006024 0.000000 10 O 5.721517 5.537706 4.086374 2.628110 0.000000 11 S 4.604646 4.589788 4.078732 1.406126 1.406316 12 C 3.470848 2.187946 3.497909 3.802617 4.270233 13 C 3.962841 3.498700 2.186902 4.140197 3.734970 14 C 5.304876 4.658095 2.636179 4.873974 3.803386 15 H 5.937499 5.613853 2.437145 5.481569 3.958254 16 H 6.002446 4.923647 3.716735 5.218258 4.195008 17 C 4.572681 2.637515 4.657186 4.317068 4.809138 18 H 5.560322 3.717780 4.922797 4.883692 4.895349 19 H 4.763827 2.436702 5.612368 4.587435 5.528960 11 12 13 14 15 11 S 0.000000 12 C 3.824306 0.000000 13 C 3.629874 1.487016 0.000000 14 C 4.169631 2.485687 1.343471 0.000000 15 H 4.546991 3.486656 2.137889 1.080270 0.000000 16 H 4.660533 2.770621 2.141152 1.080582 1.800392 17 C 4.520022 1.343483 2.485680 2.941364 4.021582 18 H 4.909550 2.141098 2.770788 2.699302 3.722015 19 H 5.082926 2.136952 3.486046 4.021435 5.101620 16 17 18 19 16 H 0.000000 17 C 2.698939 0.000000 18 H 2.080215 1.080295 0.000000 19 H 3.721838 1.080180 1.800822 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1837866 0.7195662 0.6696295 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.4918974977 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_exo_split_TSPM6_IRC.chk" B after Tr= -0.000444 -0.000071 0.000487 Rot= 1.000000 0.000005 0.000077 -0.000015 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131408522818E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=7.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.83D-06 Max=4.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.28D-07 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.96D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.10D-08 Max=5.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.16D-09 Max=7.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000161699 -0.000031536 0.000110364 2 6 -0.000179606 -0.000009612 0.000127254 3 6 0.000036720 -0.000004885 0.000023522 4 6 -0.000032935 0.000018869 0.000063647 5 1 -0.000027337 0.000000337 0.000001933 6 1 0.000001123 0.000005492 0.000006173 7 1 0.000018613 0.000011665 0.000012486 8 1 -0.000032038 -0.000010550 -0.000000547 9 8 0.000242589 0.000096485 -0.000197083 10 8 0.000142134 -0.000009844 -0.000076993 11 16 0.000150817 -0.000005220 -0.000290048 12 6 -0.000023208 -0.000012195 0.000042508 13 6 -0.000067557 -0.000006403 0.000082572 14 6 -0.000031054 -0.000011553 0.000028642 15 1 -0.000008310 -0.000001406 0.000000666 16 1 0.000014103 -0.000010909 0.000010003 17 6 -0.000037316 -0.000012293 0.000044493 18 1 -0.000006073 -0.000007988 0.000006136 19 1 0.000001032 0.000001545 0.000004271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290048 RMS 0.000079253 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 12 Maximum DWI gradient std dev = 0.044146565 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 14.94837 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001497 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.167316 -1.284696 1.599613 2 6 0 0.235020 0.101813 1.458419 3 6 0 -0.928435 -1.378963 -0.532605 4 6 0 -0.439672 -2.052426 0.597074 5 1 0 0.686756 -1.779266 2.421112 6 1 0 -0.394810 -3.135411 0.620220 7 1 0 -1.228678 -1.933861 -1.424298 8 1 0 0.778841 0.699528 2.190540 9 8 0 0.727308 -0.819635 -1.191378 10 8 0 1.833576 1.512601 -0.615223 11 16 0 1.568225 0.123945 -0.414303 12 6 0 -1.466346 0.001050 -0.374541 13 6 0 -0.823014 0.803828 0.699013 14 6 0 -1.164147 2.070917 0.976292 15 1 0 -0.692762 2.655101 1.752726 16 1 0 -1.928880 2.615698 0.443772 17 6 0 -2.453234 0.449132 -1.161718 18 1 0 -2.877288 1.440863 -1.077709 19 1 0 -2.906514 -0.140525 -1.945695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395323 0.000000 3 C 2.399148 2.740529 0.000000 4 C 1.401046 2.416169 1.403074 0.000000 5 H 1.090540 2.160857 3.390211 2.161151 0.000000 6 H 2.168027 3.402776 2.167688 1.084161 2.500425 7 H 3.393266 3.820529 1.092326 2.173139 4.298834 8 H 2.158773 1.090415 3.827588 3.405460 2.491197 9 O 2.884355 2.848304 1.867703 2.465801 3.737997 10 O 3.937866 2.974171 3.999583 4.398492 4.622868 11 S 2.828899 2.298916 2.916511 3.129077 3.526865 12 C 2.866928 2.502906 1.489553 2.492961 3.952347 13 C 2.480678 1.479512 2.508500 2.883666 3.452159 14 C 3.663531 2.463226 3.772797 4.203645 4.509685 15 H 4.035489 2.732521 4.642408 4.853905 4.691846 16 H 4.576361 3.468658 4.232200 4.902308 5.483351 17 C 4.183107 3.769941 2.462260 3.661362 5.259464 18 H 4.885319 4.232194 3.470819 4.577111 5.942507 19 H 4.829779 4.638530 2.728250 4.025711 5.887790 6 7 8 9 10 6 H 0.000000 7 H 2.513785 0.000000 8 H 4.306985 4.902237 0.000000 9 O 3.147039 2.263103 3.707813 0.000000 10 O 5.300569 4.680823 3.105778 2.644826 0.000000 11 S 3.942986 3.616258 2.782019 1.483688 1.427986 12 C 3.460509 2.214127 3.479709 2.480496 3.637608 13 C 3.963227 3.488260 2.191226 2.934741 3.047465 14 C 5.274895 4.669609 2.670264 4.078196 3.439619 15 H 5.907738 5.607073 2.486274 4.770549 3.646214 16 H 5.954810 4.967742 3.748954 4.640103 4.061326 17 C 4.501262 2.692051 4.663329 3.424397 4.450433 18 H 5.476125 3.771844 4.959669 4.256276 4.734055 19 H 4.675673 2.510586 5.603211 3.772909 5.193403 11 12 13 14 15 11 S 0.000000 12 C 3.037318 0.000000 13 C 2.723919 1.486891 0.000000 14 C 3.631847 2.490065 1.341182 0.000000 15 H 4.026764 3.488221 2.134125 1.079966 0.000000 16 H 4.378912 2.778481 2.137981 1.079435 1.800806 17 C 4.103231 1.339542 2.499149 2.977082 4.057037 18 H 4.683692 2.135010 2.789731 2.747861 3.775963 19 H 4.736918 2.136037 3.496750 4.057626 5.137562 16 17 18 19 16 H 0.000000 17 C 2.747099 0.000000 18 H 2.143507 1.081856 0.000000 19 H 3.776518 1.080638 1.804174 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2976230 1.1074595 0.9396188 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8883643576 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_exo_split_TSPM6_IRC.chk" B after Tr= 0.018488 0.004399 -0.014419 Rot= 0.999996 -0.000924 -0.002615 -0.000953 Ang= -0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.908632873262E-02 A.U. after 19 cycles NFock= 18 Conv=0.51D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=9.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=4.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.03D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.29D-05 Max=2.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.12D-06 Max=9.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.59D-06 Max=3.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.91D-07 Max=6.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.83D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=3.09D-08 Max=2.46D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.26D-09 Max=6.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000234809 -0.001353017 -0.000555568 2 6 0.002832065 0.001045775 -0.003474001 3 6 0.005279506 0.002545568 -0.003212917 4 6 0.001069277 0.000014470 0.001231718 5 1 -0.000280373 0.000107333 0.000122610 6 1 -0.000323355 0.000080626 0.000076608 7 1 0.000181911 0.000038649 -0.000109683 8 1 0.000065246 -0.000025104 -0.000093525 9 8 -0.006030075 -0.002652597 0.001581906 10 8 -0.000637834 -0.000028417 -0.000081537 11 16 -0.001609594 -0.000053706 0.004295128 12 6 0.000033391 0.000361993 -0.000227430 13 6 0.000017400 0.000197455 0.000039457 14 6 -0.000120667 0.000007552 0.000189047 15 1 0.000011029 0.000006511 -0.000000400 16 1 -0.000037191 -0.000005926 0.000046192 17 6 -0.000158716 -0.000220689 0.000125741 18 1 -0.000086208 -0.000064781 0.000066821 19 1 0.000028996 -0.000001694 -0.000020167 ------------------------------------------------------------------- Cartesian Forces: Max 0.006030075 RMS 0.001560133 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 = 0.000003506 at pt 57 Maximum DWI gradient std dev = 0.034138128 at pt 38 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 = 0.30506 NET REACTION COORDINATE UP TO THIS POINT = 0.30506 # 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 0.166300 -1.289262 1.597177 2 6 0 0.247465 0.105056 1.443140 3 6 0 -0.904717 -1.368499 -0.545810 4 6 0 -0.435531 -2.051759 0.601461 5 1 0 0.674263 -1.775529 2.430542 6 1 0 -0.411244 -3.134987 0.624363 7 1 0 -1.217185 -1.930913 -1.429672 8 1 0 0.782302 0.698440 2.185385 9 8 0 0.707793 -0.827867 -1.185847 10 8 0 1.831538 1.512765 -0.615519 11 16 0 1.565377 0.123484 -0.407435 12 6 0 -1.466106 0.002743 -0.375196 13 6 0 -0.823153 0.804563 0.699249 14 6 0 -1.164764 2.071156 0.977025 15 1 0 -0.692133 2.655498 1.752498 16 1 0 -1.930765 2.615491 0.446194 17 6 0 -2.454123 0.448332 -1.161390 18 1 0 -2.882086 1.438385 -1.074095 19 1 0 -2.905169 -0.140596 -1.947221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405148 0.000000 3 C 2.397030 2.730350 0.000000 4 C 1.391062 2.413869 1.415348 0.000000 5 H 1.090403 2.166500 3.393748 2.157194 0.000000 6 H 2.164861 3.406196 2.175615 1.083741 2.507735 7 H 3.389331 3.813583 1.093233 2.179699 4.301508 8 H 2.162500 1.090450 3.818075 3.399342 2.488432 9 O 2.872512 2.827335 1.817173 2.449402 3.738644 10 O 3.939594 2.954489 3.974120 4.396189 4.629325 11 S 2.823427 2.271972 2.889035 3.123010 3.529086 12 C 2.867801 2.500627 1.491499 2.497383 3.951657 13 C 2.483827 1.479495 2.505797 2.884162 3.449131 14 C 3.667251 2.465198 3.770660 4.203720 4.504633 15 H 4.040070 2.735562 4.638961 4.852732 4.686233 16 H 4.579252 3.469996 4.231905 4.903372 5.477670 17 C 4.182767 3.768287 2.465861 3.665080 5.256836 18 H 4.885531 4.231823 3.473855 4.579762 5.937957 19 H 4.828677 4.636162 2.733772 4.030811 5.886438 6 7 8 9 10 6 H 0.000000 7 H 2.513641 0.000000 8 H 4.307726 4.896946 0.000000 9 O 3.138774 2.231972 3.701402 0.000000 10 O 5.307445 4.670811 3.099853 2.658315 0.000000 11 S 3.948325 3.606684 2.768844 1.498815 1.429770 12 C 3.457918 2.216508 3.477917 2.464326 3.634883 13 C 3.961733 3.488609 2.190285 2.926126 3.045907 14 C 5.272199 4.670278 2.671244 4.072937 3.438869 15 H 5.906039 5.606875 2.488258 4.767337 3.644483 16 H 5.950520 4.969694 3.749747 4.634896 4.061793 17 C 4.494712 2.694958 4.662392 3.409838 4.449481 18 H 5.468596 3.774983 4.959785 4.246836 4.736462 19 H 4.668949 2.514435 5.601773 3.755733 5.190706 11 12 13 14 15 11 S 0.000000 12 C 3.034057 0.000000 13 C 2.719134 1.486854 0.000000 14 C 3.628198 2.489506 1.340938 0.000000 15 H 4.021536 3.487581 2.133650 1.079905 0.000000 16 H 4.377418 2.777957 2.137827 1.079278 1.800622 17 C 4.102481 1.338965 2.499788 2.978057 4.057947 18 H 4.685437 2.134134 2.790284 2.748943 3.777153 19 H 4.735658 2.136051 3.497416 4.058580 5.138443 16 17 18 19 16 H 0.000000 17 C 2.748601 0.000000 18 H 2.145197 1.082117 0.000000 19 H 3.778084 1.080652 1.804456 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2993723 1.1125505 0.9421416 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1670930564 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_exo_split_TSPM6_IRC.chk" B after Tr= -0.000199 0.000031 0.000088 Rot= 1.000000 0.000020 0.000043 0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.756519516102E-02 A.U. after 16 cycles NFock= 15 Conv=0.46D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.52D-04 Max=4.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.86D-05 Max=1.19D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.10D-05 Max=2.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.76D-06 Max=8.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.46D-06 Max=2.53D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.23D-07 Max=5.66D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.73D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.23D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=7.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000398955 -0.002471061 -0.000970397 2 6 0.006369616 0.001866292 -0.007806254 3 6 0.012058808 0.005452071 -0.006878169 4 6 0.002048011 0.000090728 0.002261678 5 1 -0.000594937 0.000212807 0.000349692 6 1 -0.000721755 0.000103193 0.000168164 7 1 0.000436085 0.000117001 -0.000188970 8 1 0.000146774 -0.000056661 -0.000226410 9 8 -0.013398144 -0.005860069 0.003347370 10 8 -0.001394150 0.000112670 -0.000195090 11 16 -0.003587720 -0.000325315 0.009594779 12 6 0.000029695 0.000801233 -0.000350316 13 6 -0.000118005 0.000392889 0.000131332 14 6 -0.000279457 0.000079484 0.000380051 15 1 0.000030537 0.000022174 -0.000007979 16 1 -0.000087691 -0.000009076 0.000098135 17 6 -0.000405056 -0.000408666 0.000202560 18 1 -0.000197425 -0.000119838 0.000146859 19 1 0.000063770 0.000000142 -0.000057036 ------------------------------------------------------------------- Cartesian Forces: Max 0.013398144 RMS 0.003451682 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 = 0.000004241 at pt 70 Maximum DWI gradient std dev = 0.011425006 at pt 14 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30502 NET REACTION COORDINATE UP TO THIS POINT = 0.61007 # 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 0.165420 -1.293930 1.595138 2 6 0 0.259875 0.108465 1.427866 3 6 0 -0.881113 -1.357946 -0.559049 4 6 0 -0.431542 -2.051328 0.605895 5 1 0 0.661217 -1.771430 2.440405 6 1 0 -0.428246 -3.134395 0.628415 7 1 0 -1.207408 -1.928324 -1.434112 8 1 0 0.785600 0.697384 2.180346 9 8 0 0.688220 -0.836517 -1.181229 10 8 0 1.829532 1.513106 -0.615821 11 16 0 1.562819 0.123213 -0.400362 12 6 0 -1.466101 0.004304 -0.375723 13 6 0 -0.823500 0.805250 0.699553 14 6 0 -1.165335 2.071381 0.977739 15 1 0 -0.691422 2.655977 1.752185 16 1 0 -1.932610 2.615282 0.448491 17 6 0 -2.454966 0.447588 -1.161056 18 1 0 -2.886650 1.436002 -1.070763 19 1 0 -2.903790 -0.140622 -1.948705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415491 0.000000 3 C 2.395798 2.720303 0.000000 4 C 1.381527 2.412136 1.428281 0.000000 5 H 1.090090 2.172629 3.398010 2.153577 0.000000 6 H 2.162014 3.410099 2.184245 1.083306 2.515534 7 H 3.385774 3.806881 1.094319 2.186030 4.304446 8 H 2.166200 1.090613 3.808752 3.393486 2.485587 9 O 2.861951 2.807819 1.766863 2.433813 3.740458 10 O 3.941707 2.934875 3.948893 4.394341 4.636124 11 S 2.818340 2.245061 2.862135 3.117476 3.531645 12 C 2.869070 2.498555 1.493836 2.501901 3.950859 13 C 2.487286 1.479747 2.503361 2.884864 3.445901 14 C 3.671159 2.467160 3.768658 4.203980 4.499209 15 H 4.044825 2.738607 4.635662 4.851828 4.680300 16 H 4.582408 3.471354 4.231704 4.904613 5.471645 17 C 4.182812 3.766681 2.469693 3.668916 5.254061 18 H 4.886173 4.231563 3.477093 4.582598 5.933235 19 H 4.827939 4.633795 2.739388 4.035937 5.884989 6 7 8 9 10 6 H 0.000000 7 H 2.513109 0.000000 8 H 4.308647 4.891904 0.000000 9 O 3.130743 2.202135 3.696285 0.000000 10 O 5.314597 4.662193 3.094147 2.672640 0.000000 11 S 3.954078 3.598833 2.755684 1.515176 1.431558 12 C 3.454977 2.218594 3.476205 2.448861 3.632537 13 C 3.960062 3.488887 2.189426 2.918568 3.044642 14 C 5.269291 4.670806 2.672130 4.068499 3.438071 15 H 5.904281 5.606651 2.490181 4.765065 3.642638 16 H 5.945945 4.971364 3.750509 4.630297 4.062175 17 C 4.487806 2.697391 4.661398 3.395432 4.448543 18 H 5.460722 3.777640 4.959908 4.237481 4.738702 19 H 4.661817 2.517617 5.600260 3.738426 5.188037 11 12 13 14 15 11 S 0.000000 12 C 3.031353 0.000000 13 C 2.714683 1.486831 0.000000 14 C 3.624548 2.489001 1.340644 0.000000 15 H 4.016211 3.487046 2.133230 1.079867 0.000000 16 H 4.375955 2.777438 2.137609 1.079186 1.800506 17 C 4.102008 1.338321 2.500294 2.978975 4.058823 18 H 4.687284 2.133261 2.790781 2.750090 3.778413 19 H 4.734720 2.135937 3.497935 4.059465 5.139273 16 17 18 19 16 H 0.000000 17 C 2.749980 0.000000 18 H 2.146865 1.082342 0.000000 19 H 3.779516 1.080659 1.804665 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3008776 1.1173265 0.9444550 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.4249283478 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_exo_split_TSPM6_IRC.chk" B after Tr= -0.000226 0.000035 0.000099 Rot= 1.000000 0.000025 0.000044 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) = 0.486716720957E-02 A.U. after 16 cycles NFock= 15 Conv=0.47D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=9.64D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.96D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.31D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=5.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.80D-05 Max=1.06D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.79D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.94D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.21D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.00D-07 Max=6.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.22D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.89D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.21D-09 Max=6.45D-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 -0.000437393 -0.003502296 -0.001224743 2 6 0.009950273 0.002682866 -0.012221613 3 6 0.018792910 0.008358028 -0.010434079 4 6 0.002944079 0.000104800 0.003163764 5 1 -0.000942775 0.000336858 0.000614708 6 1 -0.001174400 0.000127461 0.000263186 7 1 0.000612467 0.000180265 -0.000244366 8 1 0.000237838 -0.000079392 -0.000359321 9 8 -0.020798094 -0.009364975 0.004432636 10 8 -0.002172621 0.000388025 -0.000343255 11 16 -0.005216415 -0.000420188 0.015419975 12 6 -0.000054902 0.001203335 -0.000430173 13 6 -0.000356088 0.000576809 0.000212368 14 6 -0.000431518 0.000144127 0.000596562 15 1 0.000054260 0.000041133 -0.000019727 16 1 -0.000137236 -0.000013677 0.000150381 17 6 -0.000668079 -0.000588248 0.000299629 18 1 -0.000304084 -0.000177985 0.000217579 19 1 0.000101778 0.000003053 -0.000093510 ------------------------------------------------------------------- Cartesian Forces: Max 0.020798094 RMS 0.005359873 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 = 0.000004293 at pt 26 Maximum DWI gradient std dev = 0.006981981 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30505 NET REACTION COORDINATE UP TO THIS POINT = 0.91513 # 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 0.164803 -1.298329 1.593501 2 6 0 0.272421 0.111832 1.412439 3 6 0 -0.857575 -1.347453 -0.572099 4 6 0 -0.427827 -2.051043 0.609976 5 1 0 0.647439 -1.766816 2.450750 6 1 0 -0.446135 -3.133526 0.632423 7 1 0 -1.198811 -1.925811 -1.437825 8 1 0 0.789286 0.696418 2.174894 9 8 0 0.668681 -0.845419 -1.177404 10 8 0 1.827458 1.513545 -0.616171 11 16 0 1.560425 0.123019 -0.392956 12 6 0 -1.466200 0.005795 -0.376204 13 6 0 -0.823999 0.805942 0.699809 14 6 0 -1.165884 2.071582 0.978509 15 1 0 -0.690578 2.656571 1.751789 16 1 0 -1.934601 2.614995 0.450870 17 6 0 -2.455827 0.446847 -1.160680 18 1 0 -2.891277 1.433523 -1.067523 19 1 0 -2.902286 -0.140634 -1.950204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425804 0.000000 3 C 2.395306 2.710128 0.000000 4 C 1.372994 2.410876 1.441188 0.000000 5 H 1.089630 2.179001 3.402726 2.150682 0.000000 6 H 2.159830 3.414249 2.193220 1.082870 2.523909 7 H 3.382619 3.800068 1.095638 2.191709 4.307544 8 H 2.169565 1.090976 3.799412 3.388049 2.482687 9 O 2.852531 2.789379 1.716943 2.418799 3.743384 10 O 3.943818 2.915167 3.923857 4.392725 4.643190 11 S 2.813183 2.217776 2.835684 3.112164 3.534358 12 C 2.870653 2.496655 1.496690 2.506263 3.949846 13 C 2.490858 1.480461 2.501197 2.885721 3.442383 14 C 3.674948 2.469339 3.766860 4.204353 4.493209 15 H 4.049440 2.741938 4.632553 4.851227 4.673883 16 H 4.585544 3.472951 4.231719 4.905874 5.465045 17 C 4.183163 3.765171 2.473934 3.672528 5.250999 18 H 4.887095 4.231556 3.480692 4.585280 5.928147 19 H 4.827540 4.631400 2.745256 4.040685 5.883316 6 7 8 9 10 6 H 0.000000 7 H 2.512175 0.000000 8 H 4.309751 4.886753 0.000000 9 O 3.123095 2.173153 3.691844 0.000000 10 O 5.321981 4.654309 3.087967 2.687463 0.000000 11 S 3.960148 3.592052 2.741769 1.532461 1.433420 12 C 3.451551 2.220280 3.474518 2.433969 3.630300 13 C 3.958122 3.488903 2.188735 2.911875 3.043473 14 C 5.266020 4.671071 2.673032 4.064786 3.437223 15 H 5.902369 5.606261 2.492231 4.763580 3.640638 16 H 5.940875 4.972674 3.751368 4.626318 4.062617 17 C 4.480308 2.699335 4.660375 3.381240 4.447569 18 H 5.452200 3.779775 4.960155 4.228351 4.740947 19 H 4.654036 2.520163 5.598642 3.720988 5.185213 11 12 13 14 15 11 S 0.000000 12 C 3.028940 0.000000 13 C 2.710350 1.486762 0.000000 14 C 3.620852 2.488556 1.340299 0.000000 15 H 4.010714 3.486625 2.132906 1.079857 0.000000 16 H 4.374608 2.776936 2.137307 1.079179 1.800476 17 C 4.101773 1.337644 2.500646 2.979907 4.059736 18 H 4.689361 2.132411 2.791229 2.751426 3.779874 19 H 4.733954 2.135711 3.498265 4.060339 5.140113 16 17 18 19 16 H 0.000000 17 C 2.751297 0.000000 18 H 2.148633 1.082508 0.000000 19 H 3.780881 1.080652 1.804777 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3022782 1.1218782 0.9466267 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.6716066223 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_exo_split_TSPM6_IRC.chk" B after Tr= -0.000252 0.000041 0.000105 Rot= 1.000000 0.000031 0.000043 0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.110443875309E-02 A.U. after 16 cycles NFock= 15 Conv=0.59D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.38D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=6.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=9.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.18D-04 Max=4.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.85D-05 Max=9.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.74D-06 Max=6.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.92D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.39D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.14D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.49D-08 Max=2.46D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.13D-09 Max=5.51D-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 -0.000293247 -0.004060087 -0.001221817 2 6 0.013047397 0.003279689 -0.015999191 3 6 0.024102368 0.010605572 -0.013121077 4 6 0.003470296 0.000081544 0.003593128 5 1 -0.001267843 0.000471597 0.000855731 6 1 -0.001594058 0.000174640 0.000334892 7 1 0.000705922 0.000232254 -0.000264524 8 1 0.000357069 -0.000087367 -0.000515428 9 8 -0.026611174 -0.012268227 0.004647906 10 8 -0.002951302 0.000601158 -0.000537128 11 16 -0.006446292 -0.000474075 0.020941640 12 6 -0.000103728 0.001499147 -0.000510172 13 6 -0.000573332 0.000744567 0.000189178 14 6 -0.000547478 0.000174672 0.000851423 15 1 0.000083060 0.000062015 -0.000034912 16 1 -0.000194005 -0.000028459 0.000212470 17 6 -0.000917428 -0.000772666 0.000423457 18 1 -0.000409572 -0.000238929 0.000281726 19 1 0.000143349 0.000002955 -0.000127303 ------------------------------------------------------------------- Cartesian Forces: Max 0.026611174 RMS 0.006918483 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 = 0.000008456 at pt 27 Maximum DWI gradient std dev = 0.005797800 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30506 NET REACTION COORDINATE UP TO THIS POINT = 1.22019 # 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 0.164494 -1.302223 1.592239 2 6 0 0.285307 0.115040 1.396648 3 6 0 -0.834195 -1.337145 -0.584810 4 6 0 -0.424474 -2.050811 0.613501 5 1 0 0.632761 -1.761506 2.461611 6 1 0 -0.465098 -3.132219 0.636372 7 1 0 -1.191109 -1.923242 -1.440945 8 1 0 0.793837 0.695617 2.168539 9 8 0 0.649336 -0.854410 -1.174382 10 8 0 1.825207 1.513993 -0.616609 11 16 0 1.558084 0.122832 -0.385058 12 6 0 -1.466292 0.007243 -0.376696 13 6 0 -0.824563 0.806667 0.699934 14 6 0 -1.166419 2.071743 0.979399 15 1 0 -0.689533 2.657297 1.751294 16 1 0 -1.936937 2.614527 0.453582 17 6 0 -2.456748 0.446054 -1.160235 18 1 0 -2.896240 1.430773 -1.064171 19 1 0 -2.900569 -0.140667 -1.951781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435788 0.000000 3 C 2.395442 2.699686 0.000000 4 C 1.365721 2.409983 1.453664 0.000000 5 H 1.089046 2.185473 3.407744 2.148710 0.000000 6 H 2.158461 3.418453 2.202228 1.082413 2.532913 7 H 3.379871 3.792932 1.097208 2.196532 4.310755 8 H 2.172455 1.091553 3.789927 3.383089 2.479776 9 O 2.844257 2.771741 1.667781 2.404364 3.747471 10 O 3.945637 2.895094 3.899028 4.391134 4.650404 11 S 2.807593 2.189635 2.809704 3.106828 3.537015 12 C 2.872433 2.494888 1.500079 2.510271 3.948478 13 C 2.494366 1.481746 2.499318 2.886646 3.438432 14 C 3.678390 2.471901 3.765321 4.204737 4.486402 15 H 4.053697 2.745753 4.629673 4.850887 4.666779 16 H 4.588408 3.474936 4.232023 4.906985 5.457581 17 C 4.183718 3.763786 2.478627 3.675678 5.247490 18 H 4.888136 4.231906 3.484708 4.587553 5.922469 19 H 4.827411 4.628949 2.751376 4.044795 5.881289 6 7 8 9 10 6 H 0.000000 7 H 2.510770 0.000000 8 H 4.311007 4.881272 0.000000 9 O 3.115960 2.144923 3.687626 0.000000 10 O 5.329422 4.646749 3.080668 2.702428 0.000000 11 S 3.966351 3.585997 2.726356 1.550438 1.435374 12 C 3.447451 2.221514 3.472789 2.419634 3.627922 13 C 3.955766 3.488570 2.188231 2.905962 3.042183 14 C 5.262200 4.671037 2.674020 4.061787 3.436300 15 H 5.900162 5.605649 2.494528 4.762797 3.638410 16 H 5.935050 4.973615 3.752389 4.623051 4.063277 17 C 4.471969 2.700778 4.659326 3.367367 4.446478 18 H 5.442720 3.781382 4.960599 4.219635 4.743343 19 H 4.645367 2.522058 5.596878 3.703458 5.182040 11 12 13 14 15 11 S 0.000000 12 C 3.026595 0.000000 13 C 2.705891 1.486615 0.000000 14 C 3.617032 2.488188 1.339919 0.000000 15 H 4.004909 3.486327 2.132702 1.079867 0.000000 16 H 4.373447 2.776473 2.136919 1.079257 1.800527 17 C 4.101737 1.336971 2.500859 2.980914 4.060743 18 H 4.691791 2.131622 2.791669 2.753053 3.781634 19 H 4.733248 2.135397 3.498404 4.061263 5.141016 16 17 18 19 16 H 0.000000 17 C 2.752614 0.000000 18 H 2.150607 1.082614 0.000000 19 H 3.782256 1.080632 1.804798 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3036970 1.1262738 0.9487146 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9144020077 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_exo_split_TSPM6_IRC.chk" B after Tr= -0.000276 0.000051 0.000110 Rot= 1.000000 0.000036 0.000041 0.000047 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.341510663844E-02 A.U. after 16 cycles NFock= 15 Conv=0.40D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.79D-03 Max=4.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=9.63D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.94D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.10D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=1.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.88D-06 Max=4.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.09D-07 Max=5.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.14D-07 Max=9.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.43D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.33D-09 Max=3.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002214 -0.003950845 -0.001042093 2 6 0.015312035 0.003499064 -0.018709862 3 6 0.026948878 0.011724086 -0.014393299 4 6 0.003520145 0.000121240 0.003432906 5 1 -0.001527300 0.000606397 0.001029871 6 1 -0.001919985 0.000244470 0.000375025 7 1 0.000719738 0.000269699 -0.000253830 8 1 0.000508158 -0.000076385 -0.000693362 9 8 -0.029627394 -0.013893473 0.003942341 10 8 -0.003710818 0.000630924 -0.000777647 11 16 -0.007286868 -0.000624449 0.025540380 12 6 -0.000044497 0.001662202 -0.000607453 13 6 -0.000664180 0.000883514 0.000024688 14 6 -0.000617879 0.000151355 0.001143238 15 1 0.000116353 0.000081728 -0.000052240 16 1 -0.000259824 -0.000056645 0.000289210 17 6 -0.001139334 -0.000969452 0.000567945 18 1 -0.000510657 -0.000301916 0.000340646 19 1 0.000185644 -0.000001513 -0.000156464 ------------------------------------------------------------------- Cartesian Forces: Max 0.029627394 RMS 0.007873803 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 = 0.000010596 at pt 28 Maximum DWI gradient std dev = 0.004924946 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30505 NET REACTION COORDINATE UP TO THIS POINT = 1.52524 # 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 0.164496 -1.305464 1.591261 2 6 0 0.298793 0.118043 1.380191 3 6 0 -0.811259 -1.327160 -0.597041 4 6 0 -0.421524 -2.050514 0.616404 5 1 0 0.616947 -1.755260 2.473033 6 1 0 -0.485388 -3.130288 0.640309 7 1 0 -1.184197 -1.920574 -1.443576 8 1 0 0.799712 0.695063 2.160790 9 8 0 0.630465 -0.863313 -1.172292 10 8 0 1.822643 1.514354 -0.617181 11 16 0 1.555706 0.122588 -0.376450 12 6 0 -1.466283 0.008669 -0.377247 13 6 0 -0.825090 0.807449 0.699850 14 6 0 -1.166955 2.071839 0.980486 15 1 0 -0.688203 2.658160 1.750673 16 1 0 -1.939832 2.613755 0.456933 17 6 0 -2.457773 0.445145 -1.159691 18 1 0 -2.901811 1.427573 -1.060502 19 1 0 -2.898561 -0.140765 -1.953496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445324 0.000000 3 C 2.396087 2.688917 0.000000 4 C 1.359729 2.409329 1.465463 0.000000 5 H 1.088371 2.191983 3.412975 2.147713 0.000000 6 H 2.157925 3.422575 2.210995 1.081925 2.542582 7 H 3.377509 3.785351 1.099020 2.200471 4.314079 8 H 2.174850 1.092340 3.780244 3.378570 2.476889 9 O 2.837226 2.754675 1.620074 2.390724 3.752886 10 O 3.946903 2.874247 3.874538 4.389339 4.657628 11 S 2.801193 2.160009 2.784412 3.101220 3.539369 12 C 2.874267 2.493200 1.503930 2.513782 3.946567 13 C 2.497658 1.483664 2.497734 2.887522 3.433821 14 C 3.681302 2.474975 3.764081 4.204999 4.478469 15 H 4.057441 2.750202 4.627059 4.850701 4.658701 16 H 4.590771 3.477416 4.232653 4.907759 5.448859 17 C 4.184335 3.762532 2.483676 3.678197 5.243316 18 H 4.889129 4.232696 3.489091 4.589219 5.915907 19 H 4.827436 4.626393 2.757595 4.048115 5.878737 6 7 8 9 10 6 H 0.000000 7 H 2.508848 0.000000 8 H 4.312384 4.875336 0.000000 9 O 3.109635 2.117639 3.683289 0.000000 10 O 5.336758 4.639262 3.071603 2.717119 0.000000 11 S 3.972539 3.580550 2.708661 1.568896 1.437436 12 C 3.442474 2.222298 3.470951 2.405993 3.625147 13 C 3.952812 3.487886 2.187911 2.900863 3.040522 14 C 5.257603 4.670733 2.675146 4.059593 3.435262 15 H 5.897472 5.604824 2.497166 4.762708 3.635845 16 H 5.928159 4.974240 3.753613 4.620693 4.064310 17 C 4.462513 2.701706 4.658246 3.354018 4.445164 18 H 5.431939 3.782465 4.961307 4.211607 4.746002 19 H 4.635566 2.523248 5.594924 3.685971 5.178312 11 12 13 14 15 11 S 0.000000 12 C 3.024136 0.000000 13 C 2.701046 1.486378 0.000000 14 C 3.612996 2.487913 1.339519 0.000000 15 H 3.998614 3.486153 2.132627 1.079890 0.000000 16 H 4.372554 2.776073 2.136445 1.079407 1.800642 17 C 4.101893 1.336331 2.500962 2.982064 4.061900 18 H 4.694718 2.130931 2.792161 2.755075 3.783796 19 H 4.732538 2.135019 3.498376 4.062306 5.142036 16 17 18 19 16 H 0.000000 17 C 2.754016 0.000000 18 H 2.152914 1.082670 0.000000 19 H 3.783743 1.080606 1.804753 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3052579 1.1305637 0.9507624 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1584321144 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_exo_split_TSPM6_IRC.chk" B after Tr= -0.000303 0.000063 0.000113 Rot= 1.000000 0.000041 0.000037 0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.827465099866E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=8.45D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=4.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.72D-04 Max=4.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.55D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=3.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.02D-07 Max=5.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=7.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.21D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.80D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000341766 -0.003236313 -0.000839505 2 6 0.016590124 0.003351166 -0.020204886 3 6 0.026763921 0.011528146 -0.014097071 4 6 0.003140217 0.000288233 0.002836118 5 1 -0.001693886 0.000731812 0.001111155 6 1 -0.002115303 0.000330997 0.000388152 7 1 0.000655885 0.000282902 -0.000219769 8 1 0.000675936 -0.000046930 -0.000875059 9 8 -0.029256937 -0.013928083 0.002346450 10 8 -0.004440975 0.000428640 -0.001053280 11 16 -0.007699453 -0.000916207 0.028881431 12 6 0.000124484 0.001694230 -0.000713717 13 6 -0.000556907 0.000981449 -0.000266434 14 6 -0.000644368 0.000062655 0.001460382 15 1 0.000152355 0.000095918 -0.000069003 16 1 -0.000331923 -0.000097259 0.000381066 17 6 -0.001327905 -0.001177316 0.000719402 18 1 -0.000599327 -0.000363000 0.000392289 19 1 0.000222296 -0.000011040 -0.000177720 ------------------------------------------------------------------- Cartesian Forces: Max 0.029256937 RMS 0.008128139 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 = 0.000011144 at pt 19 Maximum DWI gradient std dev = 0.004632321 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30502 NET REACTION COORDINATE UP TO THIS POINT = 1.83026 # 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 0.164798 -1.307922 1.590419 2 6 0 0.313210 0.120848 1.362648 3 6 0 -0.789326 -1.317697 -0.608625 4 6 0 -0.419017 -2.050011 0.618703 5 1 0 0.599689 -1.747727 2.485059 6 1 0 -0.507342 -3.127508 0.644380 7 1 0 -1.178172 -1.917866 -1.445783 8 1 0 0.807412 0.694860 2.151104 9 8 0 0.612542 -0.871899 -1.171436 10 8 0 1.819567 1.514521 -0.617950 11 16 0 1.553228 0.122220 -0.366818 12 6 0 -1.466101 0.010097 -0.377901 13 6 0 -0.825442 0.808318 0.699468 14 6 0 -1.167504 2.071825 0.981874 15 1 0 -0.686462 2.659153 1.749902 16 1 0 -1.943562 2.612515 0.461337 17 6 0 -2.458967 0.444039 -1.159006 18 1 0 -2.908291 1.423718 -1.056298 19 1 0 -2.896198 -0.140989 -1.955397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454403 0.000000 3 C 2.397132 2.677857 0.000000 4 C 1.354905 2.408784 1.476396 0.000000 5 H 1.087629 2.198510 3.418357 2.147655 0.000000 6 H 2.158160 3.426519 2.219223 1.081416 2.552922 7 H 3.375518 3.777282 1.101017 2.203606 4.317551 8 H 2.176800 1.093338 3.770419 3.374418 2.474047 9 O 2.831684 2.738016 1.575033 2.378374 3.759946 10 O 3.947320 2.852053 3.850697 4.387078 4.664657 11 S 2.793532 2.128074 2.760325 3.095092 3.541065 12 C 2.875985 2.491531 1.508076 2.516674 3.943852 13 C 2.500568 1.486254 2.496467 2.888208 3.428221 14 C 3.683483 2.478672 3.763186 4.204957 4.468950 15 H 4.060513 2.755413 4.624778 4.850502 4.649218 16 H 4.592368 3.480487 4.233633 4.907968 5.438316 17 C 4.184836 3.761404 2.488842 3.679936 5.238170 18 H 4.889872 4.234010 3.493677 4.590088 5.908061 19 H 4.827447 4.623665 2.763575 4.050529 5.875413 6 7 8 9 10 6 H 0.000000 7 H 2.506397 0.000000 8 H 4.313849 4.868930 0.000000 9 O 3.104690 2.091882 3.678584 0.000000 10 O 5.343820 4.631741 3.060058 2.730981 0.000000 11 S 3.978593 3.575845 2.687766 1.587631 1.439620 12 C 3.436400 2.222682 3.468952 2.393401 3.621674 13 C 3.949044 3.486918 2.187769 2.896759 3.038155 14 C 5.251932 4.670254 2.676457 4.058426 3.434038 15 H 5.894040 5.603864 2.500214 4.763398 3.632779 16 H 5.919806 4.974664 3.755073 4.619606 4.065905 17 C 4.451628 2.702087 4.657142 3.341559 4.443481 18 H 5.419457 3.783014 4.962369 4.204685 4.749003 19 H 4.624367 2.523611 5.592738 3.668798 5.173772 11 12 13 14 15 11 S 0.000000 12 C 3.021430 0.000000 13 C 2.695509 1.486043 0.000000 14 C 3.608644 2.487745 1.339108 0.000000 15 H 3.991584 3.486099 2.132679 1.079918 0.000000 16 H 4.372064 2.775765 2.135890 1.079616 1.800799 17 C 4.102296 1.335745 2.501005 2.983443 4.063281 18 H 4.698343 2.130366 2.792792 2.757631 3.786501 19 H 4.731834 2.134595 3.498216 4.063556 5.143245 16 17 18 19 16 H 0.000000 17 C 2.755620 0.000000 18 H 2.155727 1.082687 0.000000 19 H 3.785486 1.080586 1.804669 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3070957 1.1347721 0.9528005 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.4060722899 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_exo_split_TSPM6_IRC.chk" B after Tr= -0.000337 0.000077 0.000117 Rot= 1.000000 0.000048 0.000031 0.000055 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130400946344E-01 A.U. after 15 cycles NFock= 14 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=8.50D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=4.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.23D-05 Max=5.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=1.02D-07 Max=7.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.01D-08 Max=1.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.36D-09 Max=4.55D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000644732 -0.002097576 -0.000748019 2 6 0.016827517 0.002947929 -0.020462657 3 6 0.023496049 0.010069615 -0.012391859 4 6 0.002429848 0.000588694 0.002056230 5 1 -0.001748999 0.000838186 0.001086331 6 1 -0.002159241 0.000422603 0.000387118 7 1 0.000519212 0.000262035 -0.000170434 8 1 0.000833217 -0.000002815 -0.001030823 9 8 -0.025518356 -0.012376933 -0.000004285 10 8 -0.005134102 0.000007094 -0.001347574 11 16 -0.007571054 -0.001336428 0.030784996 12 6 0.000351470 0.001613799 -0.000808117 13 6 -0.000220913 0.001034177 -0.000650488 14 6 -0.000631326 -0.000098453 0.001788475 15 1 0.000188400 0.000100163 -0.000081933 16 1 -0.000404183 -0.000147372 0.000485110 17 6 -0.001482936 -0.001383411 0.000863866 18 1 -0.000663943 -0.000415256 0.000430129 19 1 0.000244609 -0.000026050 -0.000186066 ------------------------------------------------------------------- Cartesian Forces: Max 0.030784996 RMS 0.007722868 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= -0.0008878373 Current lowest Hessian eigenvalue = 0.0001210639 Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010578 at pt 19 Maximum DWI gradient std dev = 0.005025092 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30492 NET REACTION COORDINATE UP TO THIS POINT = 2.13517 # 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 0.165388 -1.309401 1.589507 2 6 0 0.328913 0.123498 1.343554 3 6 0 -0.769372 -1.309103 -0.619307 4 6 0 -0.417062 -2.049119 0.620463 5 1 0 0.580707 -1.738418 2.497634 6 1 0 -0.531279 -3.123606 0.648881 7 1 0 -1.173378 -1.915296 -1.447582 8 1 0 0.817508 0.695164 2.138887 9 8 0 0.596366 -0.879813 -1.172339 10 8 0 1.815679 1.514345 -0.619016 11 16 0 1.550645 0.121640 -0.355741 12 6 0 -1.465683 0.011551 -0.378704 13 6 0 -0.825412 0.809314 0.698644 14 6 0 -1.168081 2.071616 0.983725 15 1 0 -0.684126 2.660240 1.748964 16 1 0 -1.948516 2.610562 0.467412 17 6 0 -2.460424 0.442630 -1.158118 18 1 0 -2.916009 1.418963 -1.051340 19 1 0 -2.893458 -0.141444 -1.957494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463022 0.000000 3 C 2.398465 2.666721 0.000000 4 C 1.351102 2.408236 1.486194 0.000000 5 H 1.086849 2.205002 3.423791 2.148453 0.000000 6 H 2.159042 3.430188 2.226524 1.080915 2.563815 7 H 3.373916 3.768819 1.103054 2.206067 4.321206 8 H 2.178385 1.094569 3.760706 3.370588 2.471254 9 O 2.828088 2.721742 1.534723 2.368216 3.769105 10 O 3.946463 2.827827 3.828100 4.384029 4.671095 11 S 2.784027 2.092902 2.738426 3.088210 3.541518 12 C 2.877353 2.489836 1.512238 2.518789 3.939977 13 C 2.502853 1.489537 2.495561 2.888512 3.421180 14 C 3.684615 2.483069 3.762704 4.204336 4.457189 15 H 4.062653 2.761460 4.622949 4.850041 4.637726 16 H 4.592798 3.484221 4.234986 4.907280 5.425164 17 C 4.184967 3.760401 2.493701 3.680692 5.231632 18 H 4.890097 4.235950 3.498149 4.589908 5.898415 19 H 4.827202 4.620692 2.768739 4.051867 5.870972 6 7 8 9 10 6 H 0.000000 7 H 2.503490 0.000000 8 H 4.315362 4.862189 0.000000 9 O 3.102102 2.068810 3.673374 0.000000 10 O 5.350361 4.624221 3.045231 2.743152 0.000000 11 S 3.984382 3.572328 2.662629 1.606359 1.441937 12 C 3.429031 2.222764 3.466778 2.382526 3.617109 13 C 3.944218 3.485809 2.187811 2.893990 3.034576 14 C 5.244804 4.669769 2.677981 4.058672 3.432514 15 H 5.889518 5.602927 2.503690 4.765044 3.628970 16 H 5.909499 4.975080 3.756789 4.620381 4.068314 17 C 4.439019 2.701868 4.656056 3.330619 4.441201 18 H 5.404871 3.782995 4.963929 4.199499 4.752355 19 H 4.611548 2.522942 5.590306 3.652469 5.168088 11 12 13 14 15 11 S 0.000000 12 C 3.018424 0.000000 13 C 2.688916 1.485615 0.000000 14 C 3.603893 2.487699 1.338693 0.000000 15 H 3.983525 3.486166 2.132852 1.079945 0.000000 16 H 4.372235 2.775590 2.135258 1.079871 1.800979 17 C 4.103111 1.335225 2.501057 2.985170 4.064991 18 H 4.702968 2.129952 2.793692 2.760924 3.789957 19 H 4.731266 2.134134 3.497975 4.065136 5.144746 16 17 18 19 16 H 0.000000 17 C 2.757594 0.000000 18 H 2.159296 1.082675 0.000000 19 H 3.787693 1.080584 1.804575 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3093678 1.1388741 0.9548443 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.6557835918 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_exo_split_TSPM6_IRC.chk" B after Tr= -0.000381 0.000092 0.000126 Rot= 1.000000 0.000057 0.000022 0.000059 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.173444094303E-01 A.U. after 15 cycles NFock= 14 Conv=0.75D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=8.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.60D-03 Max=4.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.06D-05 Max=5.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.67D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.43D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.28D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=9.42D-08 Max=7.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.82D-08 Max=1.40D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.05D-09 Max=4.41D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000838453 -0.000740505 -0.000836529 2 6 0.015983722 0.002436423 -0.019455458 3 6 0.017790619 0.007649804 -0.009714543 4 6 0.001486726 0.000981825 0.001319306 5 1 -0.001676181 0.000912516 0.000951348 6 1 -0.002041242 0.000503000 0.000386625 7 1 0.000329191 0.000205362 -0.000114429 8 1 0.000942640 0.000050008 -0.001120767 9 8 -0.019153722 -0.009550367 -0.002754167 10 8 -0.005771953 -0.000574065 -0.001644291 11 16 -0.006728641 -0.001860588 0.031068087 12 6 0.000559114 0.001440837 -0.000870519 13 6 0.000327576 0.001046764 -0.001091274 14 6 -0.000582474 -0.000332212 0.002110929 15 1 0.000220519 0.000090389 -0.000086926 16 1 -0.000467153 -0.000202734 0.000594620 17 6 -0.001608972 -0.001560772 0.000989005 18 1 -0.000690109 -0.000448824 0.000443593 19 1 0.000241888 -0.000046859 -0.000174608 ------------------------------------------------------------------- Cartesian Forces: Max 0.031068087 RMS 0.006833463 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 = 0.000008971 at pt 33 Maximum DWI gradient std dev = 0.005879981 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30468 NET REACTION COORDINATE UP TO THIS POINT = 2.43985 # 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 0.166236 -1.309563 1.588237 2 6 0 0.346016 0.126077 1.322731 3 6 0 -0.752828 -1.301912 -0.628723 4 6 0 -0.415910 -2.047591 0.621765 5 1 0 0.560149 -1.726818 2.510334 6 1 0 -0.557118 -3.118302 0.654286 7 1 0 -1.170352 -1.913173 -1.448961 8 1 0 0.830385 0.696201 2.123790 9 8 0 0.583133 -0.886483 -1.175686 10 8 0 1.810554 1.513615 -0.620533 11 16 0 1.548112 0.120702 -0.342838 12 6 0 -1.464994 0.013031 -0.379708 13 6 0 -0.824678 0.810497 0.697150 14 6 0 -1.168691 2.071065 0.986277 15 1 0 -0.680956 2.661303 1.747898 16 1 0 -1.955184 2.607548 0.476024 17 6 0 -2.462287 0.440789 -1.156938 18 1 0 -2.925216 1.413096 -1.045496 19 1 0 -2.890479 -0.142315 -1.959663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471012 0.000000 3 C 2.399926 2.656084 0.000000 4 C 1.348201 2.407637 1.494413 0.000000 5 H 1.086063 2.211216 3.429013 2.149949 0.000000 6 H 2.160334 3.433434 2.232417 1.080472 2.574768 7 H 3.372742 3.760345 1.104879 2.207976 4.324972 8 H 2.179679 1.096061 3.751712 3.367154 2.468494 9 O 2.827025 2.706213 1.502179 2.361586 3.780666 10 O 3.943701 2.801144 3.807649 4.379799 4.676136 11 S 2.772055 2.054065 2.720273 3.080476 3.539773 12 C 2.878015 2.488139 1.516002 2.519858 3.934542 13 C 2.504117 1.493421 2.495070 2.888155 3.412236 14 C 3.684159 2.488074 3.762730 4.202722 4.442471 15 H 4.063373 2.768178 4.621750 4.848929 4.623555 16 H 4.591427 3.488572 4.236745 4.905193 5.408516 17 C 4.184358 3.759570 2.497653 3.680146 5.223268 18 H 4.889427 4.238617 3.502034 4.588325 5.886489 19 H 4.826341 4.617472 2.772295 4.051831 5.865011 6 7 8 9 10 6 H 0.000000 7 H 2.500409 0.000000 8 H 4.316832 4.855547 0.000000 9 O 3.103222 2.050239 3.667774 0.000000 10 O 5.355902 4.616814 3.026583 2.752314 0.000000 11 S 3.989661 3.570742 2.632601 1.624574 1.444368 12 C 3.420326 2.222696 3.464533 2.374349 3.610951 13 C 3.938133 3.484776 2.188059 2.892955 3.029045 14 C 5.235816 4.669533 2.679644 4.060796 3.430523 15 H 5.883465 5.602254 2.507404 4.767815 3.624124 16 H 5.896756 4.975786 3.758694 4.623793 4.071844 17 C 4.424628 2.701020 4.655116 3.322136 4.438002 18 H 5.388016 3.782380 4.966171 4.196848 4.755862 19 H 4.597152 2.521029 5.587712 3.637910 5.160919 11 12 13 14 15 11 S 0.000000 12 C 3.015254 0.000000 13 C 2.680957 1.485119 0.000000 14 C 3.598817 2.487813 1.338271 0.000000 15 H 3.974239 3.486369 2.133122 1.079969 0.000000 16 H 4.373560 2.775623 2.134557 1.080160 1.801170 17 C 4.104695 1.334788 2.501218 2.987401 4.067174 18 H 4.709000 2.129720 2.795031 2.765213 3.794440 19 H 4.731214 2.133635 3.497719 4.067207 5.146677 16 17 18 19 16 H 0.000000 17 C 2.760175 0.000000 18 H 2.163954 1.082638 0.000000 19 H 3.790659 1.080613 1.804498 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3122384 1.1427465 0.9568910 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.9005375804 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_exo_split_TSPM6_IRC.chk" B after Tr= -0.000430 0.000105 0.000142 Rot= 1.000000 0.000067 0.000006 0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.209727789107E-01 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=8.86D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=4.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.82D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=4.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=2.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.32D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.03D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=8.37D-08 Max=5.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.64D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.77D-09 Max=3.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000880017 0.000605424 -0.001083815 2 6 0.014037076 0.001971100 -0.017132799 3 6 0.011266779 0.004912398 -0.006819912 4 6 0.000431541 0.001401305 0.000764879 5 1 -0.001466565 0.000933829 0.000720713 6 1 -0.001771210 0.000551639 0.000393469 7 1 0.000135781 0.000127878 -0.000064540 8 1 0.000957546 0.000103558 -0.001097016 9 8 -0.011883315 -0.006135319 -0.005183203 10 8 -0.006305228 -0.001210722 -0.001930962 11 16 -0.005012431 -0.002476559 0.029483310 12 6 0.000677487 0.001191191 -0.000898239 13 6 0.000992766 0.001031794 -0.001541887 14 6 -0.000504883 -0.000617833 0.002401263 15 1 0.000241834 0.000063694 -0.000078523 16 1 -0.000505979 -0.000255924 0.000695845 17 6 -0.001710143 -0.001672187 0.001085528 18 1 -0.000664111 -0.000452040 0.000422205 19 1 0.000203039 -0.000073225 -0.000136314 ------------------------------------------------------------------- Cartesian Forces: Max 0.029483310 RMS 0.005742687 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 = 0.000006627 at pt 33 Maximum DWI gradient std dev = 0.006672144 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30429 NET REACTION COORDINATE UP TO THIS POINT = 2.74414 # 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 0.167244 -1.307998 1.586296 2 6 0 0.363851 0.128742 1.300994 3 6 0 -0.740836 -1.296583 -0.636659 4 6 0 -0.415948 -2.045137 0.622697 5 1 0 0.539200 -1.712827 2.522069 6 1 0 -0.583840 -3.111454 0.661078 7 1 0 -1.169361 -1.911807 -1.450020 8 1 0 0.845498 0.698230 2.106516 9 8 0 0.573907 -0.891241 -1.181862 10 8 0 1.803723 1.512077 -0.622717 11 16 0 1.546095 0.119184 -0.328165 12 6 0 -1.464040 0.014480 -0.380985 13 6 0 -0.822877 0.811929 0.694699 14 6 0 -1.169327 2.069978 0.989811 15 1 0 -0.676789 2.662060 1.746930 16 1 0 -1.963930 2.603139 0.488078 17 6 0 -2.464726 0.438407 -1.155363 18 1 0 -2.935795 1.406132 -1.038886 19 1 0 -2.887776 -0.143885 -1.961485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477929 0.000000 3 C 2.401305 2.646957 0.000000 4 C 1.346109 2.407056 1.500620 0.000000 5 H 1.085315 2.216562 3.433557 2.151825 0.000000 6 H 2.161622 3.436055 2.236633 1.080136 2.584698 7 H 3.371989 3.752686 1.106205 2.209426 4.328540 8 H 2.180736 1.097801 3.744428 3.364376 2.465704 9 O 2.828738 2.692408 1.479898 2.359601 3.794115 10 O 3.938353 2.772636 3.789927 4.373987 4.678537 11 S 2.757397 2.012946 2.707326 3.072138 3.534676 12 C 2.877539 2.486622 1.518973 2.519503 3.927376 13 C 2.503872 1.497552 2.495009 2.886797 3.401313 14 C 3.681432 2.493164 3.763341 4.199585 4.424533 15 H 4.061965 2.774796 4.621305 4.846611 4.606420 16 H 4.587481 3.493141 4.238965 4.901105 5.387981 17 C 4.182570 3.759046 2.500208 3.677904 5.212953 18 H 4.887426 4.241984 3.504897 4.584947 5.872299 19 H 4.824423 4.614236 2.773667 4.050023 5.857303 6 7 8 9 10 6 H 0.000000 7 H 2.497743 0.000000 8 H 4.318100 4.849835 0.000000 9 O 3.109044 2.037755 3.662459 0.000000 10 O 5.359630 4.609408 3.004872 2.756996 0.000000 11 S 3.994026 3.571720 2.598808 1.641617 1.446819 12 C 3.410588 2.222668 3.462534 2.369591 3.602708 13 C 3.930802 3.484051 2.188523 2.893661 3.020732 14 C 5.224758 4.669838 2.681090 4.064953 3.427904 15 H 5.875473 5.602087 2.510636 4.771584 3.618098 16 H 5.881424 4.977178 3.760440 4.630336 4.076701 17 C 4.408934 2.699685 4.654562 3.316920 4.433524 18 H 5.369372 3.781275 4.969191 4.197187 4.758934 19 H 4.581749 2.517955 5.585260 3.626238 5.152152 11 12 13 14 15 11 S 0.000000 12 C 3.012418 0.000000 13 C 2.671736 1.484625 0.000000 14 C 3.593908 2.488173 1.337836 0.000000 15 H 3.964020 3.486756 2.133429 1.079993 0.000000 16 H 4.376820 2.776025 2.133806 1.080458 1.801364 17 C 4.107656 1.334447 2.501582 2.990292 4.069970 18 H 4.716852 2.129693 2.796930 2.770688 3.800163 19 H 4.732457 2.133093 3.497528 4.069939 5.149188 16 17 18 19 16 H 0.000000 17 C 2.763649 0.000000 18 H 2.170015 1.082573 0.000000 19 H 3.794732 1.080680 1.804453 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3157928 1.1461438 0.9589344 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.1304262045 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_exo_split_TSPM6_IRC.chk" B after Tr= -0.000472 0.000112 0.000173 Rot= 1.000000 0.000074 -0.000017 0.000055 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.238963177798E-01 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=9.01D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.52D-03 Max=5.05D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=4.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.31D-06 Max=3.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.70D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=7.42D-08 Max=5.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.45D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.46D-09 Max=3.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000751030 0.001668614 -0.001350575 2 6 0.011141590 0.001673518 -0.013603629 3 6 0.006071702 0.002708244 -0.004564480 4 6 -0.000531865 0.001777384 0.000409817 5 1 -0.001145273 0.000875263 0.000449192 6 1 -0.001405232 0.000551855 0.000392842 7 1 0.000010905 0.000059916 -0.000040254 8 1 0.000840842 0.000147854 -0.000929006 9 8 -0.005956303 -0.003061154 -0.006407367 10 8 -0.006637393 -0.001772625 -0.002207168 11 16 -0.002467988 -0.003157043 0.025915454 12 6 0.000690897 0.000901069 -0.000920671 13 6 0.001560103 0.001004052 -0.001919112 14 6 -0.000421929 -0.000890985 0.002613628 15 1 0.000241727 0.000020946 -0.000050544 16 1 -0.000501151 -0.000293261 0.000764523 17 6 -0.001781059 -0.001692272 0.001150837 18 1 -0.000584931 -0.000418285 0.000367226 19 1 0.000124325 -0.000103090 -0.000070710 ------------------------------------------------------------------- Cartesian Forces: Max 0.025915454 RMS 0.004671400 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 = 0.000004278 at pt 33 Maximum DWI gradient std dev = 0.006751925 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30408 NET REACTION COORDINATE UP TO THIS POINT = 3.04821 # 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 0.168183 -1.304489 1.583536 2 6 0 0.380954 0.131777 1.280271 3 6 0 -0.732839 -1.292889 -0.643567 4 6 0 -0.417474 -2.041444 0.623303 5 1 0 0.519730 -1.697162 2.531537 6 1 0 -0.610033 -3.103061 0.669328 7 1 0 -1.169623 -1.911165 -1.451238 8 1 0 0.860880 0.701465 2.089241 9 8 0 0.568552 -0.893757 -1.190401 10 8 0 1.794747 1.509477 -0.625895 11 16 0 1.545396 0.116781 -0.312380 12 6 0 -1.462835 0.015840 -0.382683 13 6 0 -0.819840 0.813678 0.691050 14 6 0 -1.170014 2.068192 0.994607 15 1 0 -0.671746 2.662023 1.746626 16 1 0 -1.974700 2.597265 0.504155 17 6 0 -2.467943 0.435401 -1.153263 18 1 0 -2.947292 1.398328 -1.031785 19 1 0 -2.886325 -0.146524 -1.962208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483274 0.000000 3 C 2.402491 2.640334 0.000000 4 C 1.344672 2.406654 1.504909 0.000000 5 H 1.084657 2.220347 3.437099 2.153656 0.000000 6 H 2.162465 3.437948 2.239531 1.079921 2.592438 7 H 3.371593 3.746871 1.106968 2.210526 4.331536 8 H 2.181609 1.099684 3.739736 3.362545 2.462807 9 O 2.832617 2.681629 1.466953 2.361981 3.807973 10 O 3.930102 2.744145 3.773892 4.366172 4.677347 11 S 2.740661 1.972990 2.699483 3.063706 3.525655 12 C 2.875675 2.485642 1.521093 2.517380 3.918879 13 C 2.501870 1.501358 2.495274 2.884130 3.389123 14 C 3.675947 2.497360 3.764518 4.194435 4.404007 15 H 4.057746 2.779894 4.621481 4.842428 4.586741 16 H 4.580469 3.497155 4.241790 4.894565 5.364192 17 C 4.179288 3.759054 2.501471 3.673604 5.201130 18 H 4.883780 4.245819 3.506731 4.579446 5.856582 19 H 4.821121 4.611533 2.773169 4.046087 5.848028 6 7 8 9 10 6 H 0.000000 7 H 2.496109 0.000000 8 H 4.319046 4.846006 0.000000 9 O 3.119083 2.030864 3.658721 0.000000 10 O 5.360604 4.601030 2.982776 2.756403 0.000000 11 S 3.997125 3.575037 2.564801 1.657206 1.449162 12 C 3.400226 2.222865 3.461234 2.367764 3.591928 13 C 3.922414 3.483750 2.189143 2.895310 3.009077 14 C 5.211645 4.670914 2.681547 4.070628 3.424616 15 H 5.865200 5.602523 2.511994 4.775776 3.611205 16 H 5.863729 4.979724 3.761259 4.639707 4.082771 17 C 4.392537 2.698295 4.654641 3.314866 4.427446 18 H 5.349679 3.780052 4.972785 4.199996 4.760676 19 H 4.565918 2.514382 5.583446 3.618041 5.142033 11 12 13 14 15 11 S 0.000000 12 C 3.010745 0.000000 13 C 2.662119 1.484214 0.000000 14 C 3.590219 2.488940 1.337376 0.000000 15 H 3.953920 3.487416 2.133672 1.080018 0.000000 16 H 4.382991 2.777093 2.133030 1.080732 1.801559 17 C 4.112845 1.334191 2.502164 2.993989 4.073515 18 H 4.726960 2.129840 2.799291 2.777355 3.807178 19 H 4.736182 2.132507 3.497446 4.073505 5.152451 16 17 18 19 16 H 0.000000 17 C 2.768389 0.000000 18 H 2.177728 1.082479 0.000000 19 H 3.800314 1.080774 1.804431 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3199718 1.1487908 0.9610144 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.3424438185 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_exo_split_TSPM6_IRC.chk" B after Tr= -0.000498 0.000110 0.000225 Rot= 1.000000 0.000071 -0.000042 0.000041 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.261811063766E-01 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.09D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.49D-03 Max=5.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.07D-05 Max=4.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.26D-06 Max=3.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.40D-07 Max=2.48D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=6.63D-08 Max=4.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.30D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000461653 0.002224413 -0.001418877 2 6 0.007763321 0.001539699 -0.009364948 3 6 0.003176715 0.001481448 -0.003245349 4 6 -0.001167391 0.002046080 0.000157148 5 1 -0.000789000 0.000725666 0.000215644 6 1 -0.001030783 0.000509782 0.000352148 7 1 -0.000011853 0.000025237 -0.000052659 8 1 0.000606889 0.000173495 -0.000648629 9 8 -0.002393893 -0.000893072 -0.006122164 10 8 -0.006642252 -0.002176668 -0.002489184 11 16 0.000470592 -0.003782054 0.020734631 12 6 0.000652720 0.000656422 -0.000976837 13 6 0.001779945 0.000969967 -0.002099828 14 6 -0.000380958 -0.001055779 0.002691001 15 1 0.000209284 -0.000031267 0.000000870 16 1 -0.000438936 -0.000297062 0.000771508 17 6 -0.001810450 -0.001628594 0.001187227 18 1 -0.000474808 -0.000355977 0.000298620 19 1 0.000019203 -0.000131735 0.000009678 ------------------------------------------------------------------- Cartesian Forces: Max 0.020734631 RMS 0.003652533 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 = 0.000002940 at pt 28 Maximum DWI gradient std dev = 0.007025902 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30412 NET REACTION COORDINATE UP TO THIS POINT = 3.35234 # 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 0.168627 -1.299156 1.580199 2 6 0 0.395704 0.135529 1.262855 3 6 0 -0.726938 -1.289878 -0.650375 4 6 0 -0.420502 -2.036147 0.623461 5 1 0 0.502977 -1.681304 2.538083 6 1 0 -0.634883 -3.093038 0.678262 7 1 0 -1.169415 -1.910684 -1.453524 8 1 0 0.873811 0.706060 2.074769 9 8 0 0.566145 -0.894057 -1.200219 10 8 0 1.783193 1.505495 -0.630666 11 16 0 1.547001 0.113110 -0.296422 12 6 0 -1.461298 0.017225 -0.385107 13 6 0 -0.815792 0.815845 0.686138 14 6 0 -1.170925 2.065664 1.000986 15 1 0 -0.666452 2.660507 1.748092 16 1 0 -1.986942 2.590356 0.524303 17 6 0 -2.472262 0.431640 -1.150433 18 1 0 -2.959470 1.389870 -1.024185 19 1 0 -2.887412 -0.150702 -1.960872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486806 0.000000 3 C 2.403661 2.636771 0.000000 4 C 1.343717 2.406489 1.507806 0.000000 5 H 1.084144 2.222295 3.439793 2.155111 0.000000 6 H 2.162668 3.439114 2.241681 1.079806 2.597432 7 H 3.371617 3.743701 1.107354 2.211443 4.333871 8 H 2.182378 1.101497 3.737991 3.361731 2.460017 9 O 2.837754 2.675039 1.459817 2.367203 3.820818 10 O 3.919288 2.717969 3.757028 4.355724 4.672859 11 S 2.723255 1.938384 2.695266 3.055578 3.513450 12 C 2.872620 2.485605 1.522554 2.513325 3.910041 13 C 2.498331 1.504379 2.495643 2.879938 3.377071 14 C 3.667683 2.499664 3.766136 4.186945 4.382281 15 H 4.050244 2.781932 4.621888 4.835684 4.565411 16 H 4.570526 3.499806 4.245432 4.885498 5.338735 17 C 4.174483 3.759903 2.501967 3.666933 5.188616 18 H 4.878389 4.249838 3.507846 4.571509 5.840412 19 H 4.816380 4.610119 2.771782 4.039719 5.837644 6 7 8 9 10 6 H 0.000000 7 H 2.495635 0.000000 8 H 4.319668 4.844684 0.000000 9 O 3.131561 2.027279 3.657947 0.000000 10 O 5.357881 4.589691 2.964026 2.750172 0.000000 11 S 3.998752 3.579601 2.535216 1.671321 1.451289 12 C 3.389314 2.223408 3.460956 2.367566 3.577985 13 C 3.913075 3.483843 2.189773 2.896870 2.994046 14 C 5.196508 4.672896 2.680014 4.077090 3.420949 15 H 5.852248 5.603490 2.509779 4.779828 3.604623 16 H 5.844034 4.983925 3.760110 4.651168 4.089597 17 C 4.375322 2.697361 4.655474 3.315399 4.419528 18 H 5.329024 3.779191 4.976460 4.204435 4.760366 19 H 4.549314 2.511265 5.582762 3.613617 5.130984 11 12 13 14 15 11 S 0.000000 12 C 3.011133 0.000000 13 C 2.653686 1.483927 0.000000 14 C 3.589269 2.490316 1.336897 0.000000 15 H 3.945712 3.488446 2.133735 1.080046 0.000000 16 H 4.393073 2.779268 2.132293 1.080932 1.801742 17 C 4.121319 1.333983 2.502898 2.998685 4.078020 18 H 4.740046 2.130046 2.801797 2.785123 3.815491 19 H 4.743839 2.131909 3.497497 4.078138 5.156740 16 17 18 19 16 H 0.000000 17 C 2.774946 0.000000 18 H 2.187416 1.082365 0.000000 19 H 3.807931 1.080871 1.804421 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3246156 1.1503883 0.9631881 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.5382051651 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_exo_split_TSPM6_IRC.chk" B after Tr= -0.000523 0.000097 0.000304 Rot= 1.000000 0.000052 -0.000065 0.000019 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.278999665200E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.06D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.45D-03 Max=5.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.12D-05 Max=3.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=3.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.16D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.26D-08 Max=4.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.23D-08 Max=9.39D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.81D-09 Max=2.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041976 0.002211384 -0.001155430 2 6 0.004572640 0.001422816 -0.005278594 3 6 0.001943644 0.001054245 -0.002507109 4 6 -0.001357926 0.002135793 -0.000092513 5 1 -0.000490310 0.000511081 0.000069765 6 1 -0.000703308 0.000442473 0.000254741 7 1 0.000032187 0.000026737 -0.000086361 8 1 0.000334041 0.000172757 -0.000350391 9 8 -0.000510091 0.000381077 -0.004784321 10 8 -0.006195699 -0.002417047 -0.002780299 11 16 0.003021091 -0.004107379 0.014862132 12 6 0.000611180 0.000557499 -0.001057879 13 6 0.001560237 0.000926142 -0.001966096 14 6 -0.000429981 -0.001046646 0.002587353 15 1 0.000139574 -0.000081268 0.000072930 16 1 -0.000325226 -0.000256760 0.000695218 17 6 -0.001793397 -0.001495739 0.001193519 18 1 -0.000367438 -0.000285391 0.000239381 19 1 -0.000083194 -0.000151772 0.000083955 ------------------------------------------------------------------- Cartesian Forces: Max 0.014862132 RMS 0.002724462 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 = 0.000001974 at pt 33 Maximum DWI gradient std dev = 0.008002315 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30382 NET REACTION COORDINATE UP TO THIS POINT = 3.65616 # 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 0.167824 -1.292638 1.577066 2 6 0 0.406634 0.140001 1.250783 3 6 0 -0.721466 -1.286374 -0.657652 4 6 0 -0.424621 -2.029098 0.622792 5 1 0 0.488833 -1.667471 2.541990 6 1 0 -0.657386 -3.081574 0.685867 7 1 0 -1.166981 -1.909294 -1.457781 8 1 0 0.881952 0.711777 2.065397 9 8 0 0.566401 -0.892326 -1.209819 10 8 0 1.769140 1.499768 -0.637914 11 16 0 1.551629 0.107978 -0.281537 12 6 0 -1.459278 0.019081 -0.388585 13 6 0 -0.811451 0.818523 0.680421 14 6 0 -1.172487 2.062596 1.009103 15 1 0 -0.662537 2.656804 1.753034 16 1 0 -1.999313 2.583595 0.547073 17 6 0 -2.478080 0.427062 -1.146626 18 1 0 -2.972557 1.380808 -1.015711 19 1 0 -2.892210 -0.156799 -1.956595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488605 0.000000 3 C 2.405169 2.636149 0.000000 4 C 1.343132 2.406315 1.509732 0.000000 5 H 1.083801 2.222819 3.442058 2.156037 0.000000 6 H 2.162290 3.439450 2.243188 1.079752 2.599750 7 H 3.372279 3.743287 1.107574 2.212292 4.335708 8 H 2.183146 1.102928 3.738790 3.361642 2.458150 9 O 2.843561 2.673161 1.455598 2.373360 3.831832 10 O 3.907413 2.696769 3.737124 4.342218 4.667159 11 S 2.707590 1.913124 2.693073 3.048027 3.500579 12 C 2.869120 2.486720 1.523474 2.507675 3.902289 13 C 2.493983 1.506464 2.495822 2.874353 3.366948 14 C 3.657405 2.499681 3.767903 4.177380 4.361551 15 H 4.039623 2.780230 4.622070 4.826151 4.543947 16 H 4.558788 3.500705 4.249813 4.874662 5.314331 17 C 4.168533 3.761854 2.502129 3.657903 5.176440 18 H 4.871529 4.253884 3.508486 4.561155 5.824986 19 H 4.810477 4.610611 2.770437 4.030848 5.826735 6 7 8 9 10 6 H 0.000000 7 H 2.495827 0.000000 8 H 4.319974 4.845712 0.000000 9 O 3.143897 2.024925 3.660568 0.000000 10 O 5.350618 4.573258 2.952274 2.737840 0.000000 11 S 3.998607 3.583822 2.514188 1.683149 1.453064 12 C 3.378097 2.224241 3.461678 2.368219 3.560517 13 C 3.903143 3.484150 2.190244 2.898014 2.976835 14 C 5.179991 4.675624 2.676041 4.083982 3.417983 15 H 5.836768 5.604735 2.503227 4.783838 3.601169 16 H 5.823587 4.989817 3.756421 4.663859 4.096353 17 C 4.357004 2.697102 4.657035 3.318681 4.410029 18 H 5.307376 3.778929 4.979766 4.210586 4.758210 19 H 4.531153 2.509277 5.583470 3.613954 5.119699 11 12 13 14 15 11 S 0.000000 12 C 3.014120 0.000000 13 C 2.648468 1.483766 0.000000 14 C 3.592644 2.492336 1.336449 0.000000 15 H 3.941893 3.489830 2.133530 1.080077 0.000000 16 H 4.407319 2.782773 2.131730 1.080995 1.801852 17 C 4.133854 1.333804 2.503796 3.004449 4.083623 18 H 4.756823 2.130165 2.804177 2.793735 3.824959 19 H 4.756431 2.131404 3.497809 4.083935 5.162282 16 17 18 19 16 H 0.000000 17 C 2.783607 0.000000 18 H 2.199135 1.082256 0.000000 19 H 3.817771 1.080947 1.804426 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3294231 1.1505478 0.9653750 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.7087206179 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_exo_split_TSPM6_IRC.chk" B after Tr= -0.000563 0.000071 0.000397 Rot= 1.000000 0.000011 -0.000078 -0.000007 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.291574918788E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.41D-03 Max=6.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=3.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=3.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.97D-07 Max=1.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.99D-08 Max=4.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.17D-08 Max=8.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.69D-09 Max=2.54D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000427185 0.001776436 -0.000673941 2 6 0.002241614 0.001178872 -0.002320915 3 6 0.001459713 0.001043019 -0.001963760 4 6 -0.001177897 0.001977251 -0.000343155 5 1 -0.000309925 0.000297895 0.000016531 6 1 -0.000443078 0.000349785 0.000125287 7 1 0.000082447 0.000052195 -0.000113233 8 1 0.000125267 0.000140740 -0.000137517 9 8 0.000623961 0.000906790 -0.003100493 10 8 -0.005250556 -0.002498303 -0.003021676 11 16 0.004317553 -0.003865564 0.009629407 12 6 0.000556896 0.000629738 -0.001086496 13 6 0.001066608 0.000867873 -0.001513278 14 6 -0.000560367 -0.000884872 0.002305194 15 1 0.000045235 -0.000112436 0.000148154 16 1 -0.000202110 -0.000182220 0.000540600 17 6 -0.001712216 -0.001296765 0.001176038 18 1 -0.000289326 -0.000226359 0.000201022 19 1 -0.000146633 -0.000154074 0.000132231 ------------------------------------------------------------------- Cartesian Forces: Max 0.009629407 RMS 0.001999431 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 = 0.000001005 at pt 33 Maximum DWI gradient std dev = 0.008704133 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30333 NET REACTION COORDINATE UP TO THIS POINT = 3.95948 # 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 0.164948 -1.286095 1.574985 2 6 0 0.413365 0.144557 1.244259 3 6 0 -0.715590 -1.281495 -0.665254 4 6 0 -0.429021 -2.020969 0.620872 5 1 0 0.475458 -1.657323 2.544509 6 1 0 -0.675990 -3.069814 0.689635 7 1 0 -1.161696 -1.905779 -1.464233 8 1 0 0.885225 0.717505 2.061221 9 8 0 0.569735 -0.889366 -1.217526 10 8 0 1.754012 1.492261 -0.648288 11 16 0 1.558759 0.101922 -0.268823 12 6 0 -1.456716 0.022020 -0.393021 13 6 0 -0.807722 0.821701 0.675041 14 6 0 -1.175236 2.059468 1.018572 15 1 0 -0.662323 2.650938 1.762698 16 1 0 -2.010196 2.578336 0.569124 17 6 0 -2.485445 0.421938 -1.141667 18 1 0 -2.987077 1.371150 -1.005802 19 1 0 -2.900546 -0.164518 -1.949326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489247 0.000000 3 C 2.407082 2.637121 0.000000 4 C 1.342822 2.405770 1.510981 0.000000 5 H 1.083607 2.222899 3.444187 2.156547 0.000000 6 H 2.161638 3.438966 2.243965 1.079722 2.600292 7 H 3.373551 3.744413 1.107749 2.213085 4.337282 8 H 2.183949 1.103788 3.740625 3.361708 2.457903 9 O 2.849450 2.674665 1.452870 2.378602 3.840775 10 O 3.897092 2.682419 3.713886 4.326567 4.663532 11 S 2.696095 1.898199 2.691405 3.041297 3.490461 12 C 2.866009 2.488555 1.523986 2.501588 3.896482 13 C 2.489736 1.507842 2.495659 2.868295 3.359616 14 C 3.646708 2.498294 3.769427 4.167129 4.343709 15 H 4.027386 2.776297 4.621885 4.815071 4.524035 16 H 4.547178 3.500390 4.254173 4.863784 5.293527 17 C 4.161990 3.764663 2.502207 3.647358 5.165091 18 H 4.863812 4.257970 3.508867 4.549306 5.810809 19 H 4.803744 4.612647 2.769568 4.020045 5.815532 6 7 8 9 10 6 H 0.000000 7 H 2.496005 0.000000 8 H 4.320003 4.847714 0.000000 9 O 3.153324 2.022823 3.664935 0.000000 10 O 5.339240 4.551242 2.948979 2.720054 0.000000 11 S 3.996580 3.586188 2.502337 1.691407 1.454360 12 C 3.367658 2.225072 3.462902 2.370008 3.540557 13 C 3.893772 3.484385 2.190530 2.899474 2.960292 14 C 5.164008 4.678428 2.670858 4.091538 3.417695 15 H 5.820537 5.605901 2.494431 4.788888 3.604727 16 H 5.804846 4.996177 3.751334 4.676871 4.102549 17 C 4.338218 2.697152 4.659106 3.325567 4.400229 18 H 5.285622 3.778947 4.982831 4.219676 4.756092 19 H 4.511486 2.508167 5.585204 3.619914 5.109063 11 12 13 14 15 11 S 0.000000 12 C 3.019089 0.000000 13 C 2.647488 1.483725 0.000000 14 C 3.600569 2.494598 1.336094 0.000000 15 H 3.944333 3.491331 2.133131 1.080111 0.000000 16 H 4.424050 2.786900 2.131415 1.080919 1.801846 17 C 4.149681 1.333675 2.504994 3.010778 4.089933 18 H 4.776893 2.130177 2.806549 2.802613 3.834961 19 H 4.772890 2.131085 3.498548 4.090382 5.168709 16 17 18 19 16 H 0.000000 17 C 2.793335 0.000000 18 H 2.211784 1.082172 0.000000 19 H 3.828651 1.080996 1.804440 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3340241 1.1491543 0.9673173 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8392403962 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_exo_split_TSPM6_IRC.chk" B after Tr= -0.000610 0.000035 0.000462 Rot= 1.000000 -0.000042 -0.000076 -0.000034 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.300900855088E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.64D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=6.52D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.24D-05 Max=4.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.87D-06 Max=3.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.10D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.83D-07 Max=1.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=5.75D-08 Max=4.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=8.45D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.54D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000792363 0.001232092 -0.000277774 2 6 0.000971492 0.000840509 -0.000827699 3 6 0.001220001 0.001100646 -0.001512202 4 6 -0.000867458 0.001603428 -0.000530323 5 1 -0.000239164 0.000155173 0.000011580 6 1 -0.000264462 0.000242031 0.000016224 7 1 0.000103779 0.000080654 -0.000119895 8 1 0.000025544 0.000090998 -0.000036947 9 8 0.001327411 0.000829581 -0.001673375 10 8 -0.003979627 -0.002395592 -0.003107320 11 16 0.004182103 -0.003051426 0.006018703 12 6 0.000477537 0.000751535 -0.000992734 13 6 0.000606611 0.000790784 -0.000946461 14 6 -0.000685916 -0.000670141 0.001932379 15 1 -0.000039602 -0.000116189 0.000192485 16 1 -0.000125144 -0.000106704 0.000364598 17 6 -0.001527006 -0.001054326 0.001157708 18 1 -0.000239894 -0.000188081 0.000183004 19 1 -0.000153842 -0.000134971 0.000148048 ------------------------------------------------------------------- Cartesian Forces: Max 0.006018703 RMS 0.001489242 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 = 0.000000400 at pt 27 Maximum DWI gradient std dev = 0.008797017 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30353 NET REACTION COORDINATE UP TO THIS POINT = 4.26301 # 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 0.159742 -1.280361 1.573894 2 6 0 0.416982 0.148569 1.241346 3 6 0 -0.709136 -1.275188 -0.672923 4 6 0 -0.433217 -2.012899 0.617566 5 1 0 0.460539 -1.650416 2.546796 6 1 0 -0.690509 -3.059086 0.688740 7 1 0 -1.154392 -1.899654 -1.472466 8 1 0 0.885662 0.721991 2.060354 9 8 0 0.576190 -0.886649 -1.222536 10 8 0 1.739869 1.483424 -0.661785 11 16 0 1.566848 0.096045 -0.258251 12 6 0 -1.453641 0.026231 -0.397830 13 6 0 -0.804954 0.825315 0.670932 14 6 0 -1.179452 2.056646 1.028778 15 1 0 -0.666878 2.643900 1.776508 16 1 0 -2.019486 2.574692 0.588181 17 6 0 -2.493846 0.416718 -1.135394 18 1 0 -3.003301 1.360839 -0.993727 19 1 0 -2.910738 -0.172844 -1.939905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489497 0.000000 3 C 2.408976 2.638116 0.000000 4 C 1.342675 2.404971 1.511856 0.000000 5 H 1.083493 2.223161 3.446088 2.156877 0.000000 6 H 2.161085 3.438163 2.244273 1.079709 2.600314 7 H 3.375024 3.745559 1.107917 2.213855 4.338731 8 H 2.184723 1.104196 3.742046 3.361652 2.458794 9 O 2.854551 2.677263 1.450897 2.381872 3.847671 10 O 3.890189 2.674654 3.688861 4.310837 4.663971 11 S 2.689089 1.890434 2.689301 3.035616 3.484585 12 C 2.863195 2.490200 1.524354 2.496066 3.891792 13 C 2.485930 1.508802 2.495444 2.862952 3.354039 14 C 3.636786 2.496907 3.770690 4.157783 4.328540 15 H 4.015492 2.772694 4.621770 4.804532 4.506170 16 H 4.536750 3.499868 4.257814 4.854184 5.276195 17 C 4.154738 3.767455 2.502322 3.636220 5.153635 18 H 4.855250 4.261864 3.509237 4.536926 5.796649 19 H 4.795960 4.614909 2.769017 4.008063 5.803379 6 7 8 9 10 6 H 0.000000 7 H 2.496053 0.000000 8 H 4.319975 4.849295 0.000000 9 O 3.158636 2.020781 3.668905 0.000000 10 O 5.325885 4.525391 2.952878 2.699229 0.000000 11 S 3.993408 3.586402 2.496348 1.696154 1.455196 12 C 3.358896 2.225629 3.463970 2.373543 3.520169 13 C 3.886127 3.484497 2.190742 2.902344 2.947095 14 C 5.150282 4.680722 2.666487 4.100449 3.421845 15 H 5.805846 5.606905 2.486904 4.796276 3.617238 16 H 5.789279 5.001443 3.746957 4.690108 4.109262 17 C 4.319803 2.696911 4.661231 3.336387 4.391641 18 H 5.264545 3.778686 4.985938 4.232766 4.756351 19 H 4.491056 2.507015 5.587079 3.630813 5.099506 11 12 13 14 15 11 S 0.000000 12 C 3.024519 0.000000 13 C 2.649653 1.483773 0.000000 14 C 3.611449 2.496592 1.335844 0.000000 15 H 3.952385 3.492697 2.132748 1.080139 0.000000 16 H 4.440938 2.790529 2.131257 1.080811 1.801793 17 C 4.166707 1.333607 2.506417 3.016726 4.096014 18 H 4.798634 2.130192 2.809022 2.810889 3.844388 19 H 4.790516 2.130905 3.499589 4.096468 5.175005 16 17 18 19 16 H 0.000000 17 C 2.802246 0.000000 18 H 2.223458 1.082118 0.000000 19 H 3.838555 1.081027 1.804439 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3382573 1.1466051 0.9687822 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9268943147 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_exo_split_TSPM6_IRC.chk" B after Tr= -0.000662 0.000003 0.000486 Rot= 1.000000 -0.000089 -0.000065 -0.000054 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.308028943459E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.60D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=6.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.70D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=3.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.74D-07 Max=1.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.82D-08 Max=4.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.05D-08 Max=8.23D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=1.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000954366 0.000799128 -0.000119617 2 6 0.000390473 0.000551121 -0.000260958 3 6 0.001021528 0.001034475 -0.001169499 4 6 -0.000633303 0.001171772 -0.000610722 5 1 -0.000213102 0.000085110 0.000007462 6 1 -0.000161415 0.000154133 -0.000043184 7 1 0.000098353 0.000094594 -0.000111948 8 1 -0.000005344 0.000048018 0.000000488 9 8 0.001609893 0.000437088 -0.000736839 10 8 -0.002696951 -0.002116546 -0.002971562 11 16 0.003320099 -0.002001785 0.003882019 12 6 0.000392834 0.000774895 -0.000807587 13 6 0.000315775 0.000695834 -0.000495609 14 6 -0.000739771 -0.000486202 0.001564664 15 1 -0.000089915 -0.000103272 0.000188321 16 1 -0.000093575 -0.000059654 0.000233226 17 6 -0.001238917 -0.000810998 0.001135989 18 1 -0.000195259 -0.000164599 0.000175104 19 1 -0.000127038 -0.000103111 0.000140252 ------------------------------------------------------------------- Cartesian Forces: Max 0.003882019 RMS 0.001116688 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 = 0.000000222 at pt 26 Maximum DWI gradient std dev = 0.009921225 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30403 NET REACTION COORDINATE UP TO THIS POINT = 4.56705 # 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 0.152601 -1.275555 1.573027 2 6 0 0.418697 0.151990 1.240165 3 6 0 -0.702316 -1.268072 -0.680658 4 6 0 -0.437424 -2.005577 0.613057 5 1 0 0.443412 -1.645491 2.548911 6 1 0 -0.702409 -3.049829 0.684255 7 1 0 -1.146245 -1.891401 -1.482038 8 1 0 0.884843 0.724817 2.061262 9 8 0 0.585154 -0.885415 -1.225028 10 8 0 1.728148 1.473885 -0.677910 11 16 0 1.574735 0.091239 -0.249170 12 6 0 -1.450075 0.031301 -0.402470 13 6 0 -0.803015 0.829271 0.668239 14 6 0 -1.185115 2.054145 1.039354 15 1 0 -0.675496 2.636659 1.792796 16 1 0 -2.028337 2.571786 0.604575 17 6 0 -2.502576 0.411708 -1.127691 18 1 0 -3.020656 1.349988 -0.978910 19 1 0 -2.921319 -0.180733 -1.929145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489795 0.000000 3 C 2.410401 2.638713 0.000000 4 C 1.342611 2.404435 1.512541 0.000000 5 H 1.083408 2.223593 3.447500 2.157097 0.000000 6 H 2.160788 3.437668 2.244470 1.079698 2.600388 7 H 3.376343 3.746316 1.108072 2.214698 4.340050 8 H 2.185415 1.104365 3.742833 3.361657 2.459882 9 O 2.858046 2.679757 1.449257 2.383063 3.852327 10 O 3.886964 2.672280 3.664081 4.296854 4.668343 11 S 2.685330 1.886329 2.686795 3.031314 3.482152 12 C 2.859900 2.491008 1.524763 2.491110 3.886846 13 C 2.482365 1.509433 2.495698 2.858857 3.348873 14 C 3.627836 2.496143 3.772090 4.149954 4.314877 15 H 4.004930 2.770603 4.622296 4.795709 4.490042 16 H 4.527298 3.499624 4.260830 4.845961 5.260743 17 C 4.146166 3.769354 2.502486 3.624682 5.140847 18 H 4.845143 4.264814 3.509686 4.524076 5.780846 19 H 4.786734 4.616377 2.768574 3.995320 5.789639 6 7 8 9 10 6 H 0.000000 7 H 2.496352 0.000000 8 H 4.320124 4.850246 0.000000 9 O 3.160359 2.018863 3.671834 0.000000 10 O 5.312917 4.498212 2.962318 2.678072 0.000000 11 S 3.990361 3.585325 2.493084 1.698653 1.455700 12 C 3.351618 2.225885 3.464502 2.378892 3.501145 13 C 3.880438 3.484760 2.190956 2.907168 2.938440 14 C 5.139032 4.682549 2.663857 4.111240 3.431151 15 H 5.793595 5.607983 2.482312 4.806403 3.637847 16 H 5.776418 5.005206 3.744309 4.704256 4.118414 17 C 4.301859 2.696202 4.662838 3.350534 4.385150 18 H 5.243928 3.777983 4.988627 4.249643 4.759946 19 H 4.470474 2.505430 5.588402 3.645232 5.091256 11 12 13 14 15 11 S 0.000000 12 C 3.029285 0.000000 13 C 2.653305 1.483866 0.000000 14 C 3.623543 2.498190 1.335681 0.000000 15 H 3.963878 3.493859 2.132496 1.080143 0.000000 16 H 4.456919 2.793312 2.131156 1.080745 1.801737 17 C 4.183176 1.333571 2.507634 3.021487 4.100959 18 H 4.820227 2.130245 2.811081 2.817523 3.851967 19 H 4.807368 2.130787 3.500532 4.101349 5.180180 16 17 18 19 16 H 0.000000 17 C 2.809196 0.000000 18 H 2.232692 1.082087 0.000000 19 H 3.846234 1.081046 1.804417 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3421498 1.1433797 0.9696578 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9764920492 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_exo_split_TSPM6_IRC.chk" B after Tr= -0.000716 -0.000019 0.000493 Rot= 1.000000 -0.000125 -0.000055 -0.000066 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.313529978624E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.28D-03 Max=6.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.70D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.60D-05 Max=4.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.66D-06 Max=2.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.68D-07 Max=1.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.74D-08 Max=5.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.02D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-09 Max=1.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000923489 0.000510344 -0.000114065 2 6 0.000133205 0.000363719 -0.000076760 3 6 0.000809610 0.000849678 -0.000905130 4 6 -0.000509343 0.000808331 -0.000585600 5 1 -0.000184346 0.000052751 -0.000004660 6 1 -0.000108216 0.000098981 -0.000060518 7 1 0.000081669 0.000091138 -0.000096201 8 1 -0.000012807 0.000020748 0.000012906 9 8 0.001555275 0.000040479 -0.000204638 10 8 -0.001627773 -0.001738622 -0.002613612 11 16 0.002387405 -0.001064259 0.002588070 12 6 0.000303861 0.000683003 -0.000611933 13 6 0.000148723 0.000584643 -0.000220465 14 6 -0.000716019 -0.000365663 0.001232320 15 1 -0.000105523 -0.000086557 0.000154182 16 1 -0.000078765 -0.000039982 0.000155494 17 6 -0.000915033 -0.000593348 0.001066674 18 1 -0.000143477 -0.000145112 0.000163235 19 1 -0.000094958 -0.000070274 0.000120702 ------------------------------------------------------------------- Cartesian Forces: Max 0.002613612 RMS 0.000830631 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 = 0.000000155 at pt 25 Maximum DWI gradient std dev = 0.012659113 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30436 NET REACTION COORDINATE UP TO THIS POINT = 4.87140 # 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 0.144227 -1.271454 1.571753 2 6 0 0.419297 0.155060 1.239641 3 6 0 -0.695468 -1.260802 -0.688472 4 6 0 -0.442119 -1.999088 0.607756 5 1 0 0.424944 -1.641667 2.550405 6 1 0 -0.713480 -3.041749 0.677824 7 1 0 -1.137964 -1.881878 -1.492569 8 1 0 0.883387 0.726268 2.063111 9 8 0 0.595797 -0.886115 -1.225449 10 8 0 1.719453 1.464163 -0.695873 11 16 0 1.582021 0.087856 -0.241115 12 6 0 -1.446145 0.036685 -0.406756 13 6 0 -0.801735 0.833391 0.666637 14 6 0 -1.192102 2.051702 1.050186 15 1 0 -0.686986 2.629496 1.810231 16 1 0 -2.037808 2.568735 0.619599 17 6 0 -2.511168 0.407060 -1.118703 18 1 0 -3.038150 1.338962 -0.961441 19 1 0 -2.931808 -0.187586 -1.917539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490269 0.000000 3 C 2.411185 2.639125 0.000000 4 C 1.342589 2.404510 1.513095 0.000000 5 H 1.083337 2.224042 3.448289 2.157182 0.000000 6 H 2.160721 3.437791 2.244741 1.079671 2.600538 7 H 3.377381 3.746884 1.108201 2.215694 4.341200 8 H 2.186019 1.104428 3.743318 3.361932 2.460638 9 O 2.859500 2.681765 1.447791 2.382565 3.854494 10 O 3.886780 2.674017 3.641062 4.285551 4.675495 11 S 2.683554 1.883900 2.684392 3.028706 3.481761 12 C 2.855698 2.490885 1.525238 2.486297 3.881062 13 C 2.478801 1.509764 2.496649 2.855824 3.343537 14 C 3.619555 2.495947 3.773892 4.143323 4.301915 15 H 3.995648 2.769887 4.623636 4.788497 4.475163 16 H 4.518288 3.499663 4.263599 4.838530 5.246012 17 C 4.136072 3.770002 2.502725 3.612640 5.126440 18 H 4.833102 4.266184 3.510192 4.510470 5.762832 19 H 4.776183 4.616827 2.768324 3.982111 5.774483 6 7 8 9 10 6 H 0.000000 7 H 2.497217 0.000000 8 H 4.320527 4.850890 0.000000 9 O 3.159654 2.017132 3.673842 0.000000 10 O 5.301835 4.471638 2.975817 2.658357 0.000000 11 S 3.988509 3.583895 2.491006 1.700051 1.455992 12 C 3.345126 2.225949 3.464460 2.385654 3.484579 13 C 3.876161 3.485384 2.191176 2.913724 2.934398 14 C 5.129423 4.684185 2.662790 4.123818 3.445442 15 H 5.783258 5.609311 2.480383 4.818756 3.664629 16 H 5.764960 5.007886 3.743233 4.719753 4.131289 17 C 4.284096 2.695311 4.663565 3.367036 4.381142 18 H 5.223209 3.777118 4.990167 4.269221 4.766654 19 H 4.450072 2.503818 5.588954 3.662094 5.084778 11 12 13 14 15 11 S 0.000000 12 C 3.033124 0.000000 13 C 2.657466 1.483973 0.000000 14 C 3.635919 2.499503 1.335582 0.000000 15 H 3.976977 3.494857 2.132362 1.080119 0.000000 16 H 4.471996 2.795487 2.131081 1.080715 1.801670 17 C 4.198362 1.333537 2.508258 3.024709 4.104330 18 H 4.840467 2.130278 2.812080 2.821796 3.856892 19 H 4.822958 2.130718 3.501081 4.104678 5.183768 16 17 18 19 16 H 0.000000 17 C 2.814002 0.000000 18 H 2.238909 1.082074 0.000000 19 H 3.851442 1.081055 1.804378 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3458226 1.1397409 0.9699166 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9938592644 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_exo_split_TSPM6_IRC.chk" B after Tr= -0.000764 -0.000033 0.000501 Rot= 1.000000 -0.000152 -0.000050 -0.000071 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.317698167343E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=4.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.60D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.65D-07 Max=1.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=5.65D-08 Max=5.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.79D-09 Max=7.69D-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 -0.000760358 0.000328292 -0.000136654 2 6 0.000027764 0.000246314 -0.000033476 3 6 0.000592821 0.000625926 -0.000670965 4 6 -0.000434652 0.000543172 -0.000482142 5 1 -0.000143815 0.000036164 -0.000015981 6 1 -0.000079696 0.000066969 -0.000054123 7 1 0.000063628 0.000076560 -0.000074924 8 1 -0.000013136 0.000006823 0.000013217 9 8 0.001289954 -0.000198145 0.000068955 10 8 -0.000847847 -0.001339371 -0.002077896 11 16 0.001628924 -0.000405271 0.001690480 12 6 0.000198747 0.000537411 -0.000451487 13 6 0.000049304 0.000462893 -0.000079528 14 6 -0.000630275 -0.000304303 0.000932178 15 1 -0.000098437 -0.000071902 0.000112813 16 1 -0.000066228 -0.000033714 0.000108831 17 6 -0.000618416 -0.000410706 0.000915512 18 1 -0.000090527 -0.000123828 0.000138914 19 1 -0.000067754 -0.000043286 0.000096276 ------------------------------------------------------------------- Cartesian Forces: Max 0.002077896 RMS 0.000600430 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000113 at pt 24 Maximum DWI gradient std dev = 0.016960036 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30459 NET REACTION COORDINATE UP TO THIS POINT = 5.17599 # 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 0.135321 -1.267719 1.569874 2 6 0 0.419333 0.158029 1.239126 3 6 0 -0.688883 -1.253714 -0.696244 4 6 0 -0.447645 -1.993152 0.602170 5 1 0 0.406298 -1.638310 2.551054 6 1 0 -0.725068 -3.034258 0.670862 7 1 0 -1.129803 -1.871810 -1.503630 8 1 0 0.881632 0.726937 2.065218 9 8 0 0.607354 -0.888556 -1.224197 10 8 0 1.713881 1.454542 -0.714797 11 16 0 1.588798 0.085782 -0.233935 12 6 0 -1.442103 0.042068 -0.410794 13 6 0 -0.801003 0.837481 0.665687 14 6 0 -1.200406 2.048898 1.061382 15 1 0 -0.700641 2.622093 1.828358 16 1 0 -2.048621 2.564839 0.634459 17 6 0 -2.519502 0.402800 -1.108863 18 1 0 -3.055124 1.328100 -0.942078 19 1 0 -2.942263 -0.193337 -1.905458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490910 0.000000 3 C 2.411389 2.639473 0.000000 4 C 1.342591 2.405191 1.513554 0.000000 5 H 1.083273 2.224445 3.448518 2.157146 0.000000 6 H 2.160821 3.438498 2.245134 1.079622 2.600727 7 H 3.378149 3.747370 1.108299 2.216858 4.342187 8 H 2.186550 1.104447 3.743683 3.362494 2.460969 9 O 2.858918 2.683031 1.446480 2.380919 3.854229 10 O 3.888738 2.678548 3.620534 4.277054 4.684153 11 S 2.682962 1.882227 2.682500 3.027893 3.482379 12 C 2.850764 2.490106 1.525737 2.481364 3.874635 13 C 2.475101 1.509870 2.498103 2.853310 3.337922 14 C 3.611465 2.496103 3.775996 4.137112 4.289069 15 H 3.987014 2.770044 4.625541 4.782053 4.460788 16 H 4.509224 3.499879 4.266263 4.831092 5.231292 17 C 4.124845 3.769577 2.503090 3.600113 5.110912 18 H 4.819452 4.265978 3.510741 4.496040 5.743083 19 H 4.764845 4.616514 2.768451 3.968710 5.758586 6 7 8 9 10 6 H 0.000000 7 H 2.498702 0.000000 8 H 4.321145 4.851395 0.000000 9 O 3.157631 2.015586 3.674956 0.000000 10 O 5.293189 4.446731 2.991744 2.640833 0.000000 11 S 3.988393 3.582608 2.489431 1.700937 1.456152 12 C 3.338847 2.225927 3.464019 2.393315 3.470985 13 C 3.872487 3.486302 2.191385 2.921358 2.934474 14 C 5.120246 4.685746 2.662733 4.137692 3.464265 15 H 5.773620 5.610837 2.480182 4.832556 3.696042 16 H 5.753520 5.009940 3.743172 4.736532 4.148454 17 C 4.266238 2.694616 4.663428 3.384985 4.379838 18 H 5.202010 3.776457 4.990318 4.290326 4.776092 19 H 4.429923 2.502748 5.588859 3.680655 5.080636 11 12 13 14 15 11 S 0.000000 12 C 3.036371 0.000000 13 C 2.661864 1.484083 0.000000 14 C 3.648469 2.500617 1.335526 0.000000 15 H 3.990921 3.495726 2.132303 1.080079 0.000000 16 H 4.486719 2.797283 2.131031 1.080707 1.801589 17 C 4.212377 1.333498 2.508229 3.026485 4.106188 18 H 4.859098 2.130254 2.811882 2.823718 3.859187 19 H 4.837604 2.130708 3.501195 4.106559 5.185836 16 17 18 19 16 H 0.000000 17 C 2.816968 0.000000 18 H 2.242329 1.082076 0.000000 19 H 3.854518 1.081051 1.804331 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3494682 1.1357153 0.9695821 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9845355016 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_exo_split_TSPM6_IRC.chk" B after Tr= -0.000807 -0.000042 0.000513 Rot= 1.000000 -0.000170 -0.000049 -0.000074 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.320685262510E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.92D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=6.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.27D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=4.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.59D-06 Max=3.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.64D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.56D-08 Max=5.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.62D-09 Max=7.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000530824 0.000214410 -0.000127957 2 6 -0.000001629 0.000165532 -0.000038201 3 6 0.000387481 0.000412528 -0.000445210 4 6 -0.000349322 0.000354868 -0.000335663 5 1 -0.000097808 0.000026896 -0.000020933 6 1 -0.000058534 0.000047404 -0.000037919 7 1 0.000046379 0.000056622 -0.000049666 8 1 -0.000009849 0.000001970 0.000007175 9 8 0.000908730 -0.000261495 0.000171584 10 8 -0.000333732 -0.000957121 -0.001432129 11 16 0.001048773 -0.000036514 0.000987638 12 6 0.000081158 0.000385992 -0.000326598 13 6 -0.000011545 0.000346736 -0.000015893 14 6 -0.000498126 -0.000276850 0.000656016 15 1 -0.000079668 -0.000060323 0.000072682 16 1 -0.000051449 -0.000031937 0.000076036 17 6 -0.000363108 -0.000264340 0.000687634 18 1 -0.000043063 -0.000100352 0.000101910 19 1 -0.000043865 -0.000024025 0.000069493 ------------------------------------------------------------------- Cartesian Forces: Max 0.001432129 RMS 0.000402266 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000082 at pt 24 Maximum DWI gradient std dev = 0.024046694 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30475 NET REACTION COORDINATE UP TO THIS POINT = 5.48074 # 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 0.126457 -1.263845 1.567528 2 6 0 0.419266 0.161223 1.238113 3 6 0 -0.682795 -1.246894 -0.703730 4 6 0 -0.454080 -1.987301 0.596861 5 1 0 0.388381 -1.634640 2.551019 6 1 0 -0.737868 -3.026687 0.664539 7 1 0 -1.121930 -1.861774 -1.514628 8 1 0 0.879996 0.727662 2.066784 9 8 0 0.619085 -0.892248 -1.221718 10 8 0 1.711617 1.445080 -0.733835 11 16 0 1.595337 0.084589 -0.227749 12 6 0 -1.438238 0.047378 -0.414789 13 6 0 -0.800809 0.841422 0.665030 14 6 0 -1.210433 2.045153 1.073433 15 1 0 -0.716596 2.613751 1.847575 16 1 0 -2.061768 2.559262 0.650521 17 6 0 -2.527565 0.398882 -1.098843 18 1 0 -3.071277 1.317606 -0.922109 19 1 0 -2.952659 -0.198291 -1.893401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491667 0.000000 3 C 2.411180 2.639713 0.000000 4 C 1.342612 2.406261 1.513952 0.000000 5 H 1.083211 2.224814 3.448355 2.157045 0.000000 6 H 2.161032 3.439581 2.245631 1.079555 2.600968 7 H 3.378709 3.747717 1.108364 2.218145 4.343053 8 H 2.187047 1.104455 3.743920 3.363250 2.461023 9 O 2.856687 2.683374 1.445330 2.378667 3.852001 10 O 3.891951 2.684593 3.602893 4.271093 4.693175 11 S 2.683077 1.880895 2.681285 3.028666 3.483395 12 C 2.845551 2.489049 1.526212 2.476273 3.868041 13 C 2.471128 1.509860 2.499699 2.850709 3.331967 14 C 3.602898 2.496444 3.778133 4.130361 4.275551 15 H 3.978054 2.770653 4.627621 4.775236 4.445743 16 H 4.499486 3.500198 4.268768 4.822735 5.215739 17 C 4.113153 3.768509 2.503571 3.587287 5.095041 18 H 4.804964 4.264700 3.511295 4.481005 5.722552 19 H 4.753355 4.615788 2.768964 3.955358 5.742691 6 7 8 9 10 6 H 0.000000 7 H 2.500659 0.000000 8 H 4.321910 4.851741 0.000000 9 O 3.155174 2.014178 3.675109 0.000000 10 O 5.286978 4.424241 3.008281 2.625787 0.000000 11 S 3.989996 3.581609 2.487998 1.701544 1.456221 12 C 3.332469 2.225884 3.463409 2.401377 3.460773 13 C 3.868621 3.487304 2.191566 2.929424 2.938284 14 C 5.110194 4.687214 2.663160 4.152491 3.487791 15 H 5.763208 5.612399 2.480825 4.847332 3.731714 16 H 5.740709 5.011658 3.743599 4.754490 4.170885 17 C 4.248183 2.694300 4.662699 3.403457 4.381601 18 H 5.180264 3.776174 4.989396 4.311843 4.788296 19 H 4.410009 2.502441 5.588353 3.700012 5.079442 11 12 13 14 15 11 S 0.000000 12 C 3.039563 0.000000 13 C 2.666714 1.484193 0.000000 14 C 3.661862 2.501561 1.335498 0.000000 15 H 4.006078 3.496473 2.132289 1.080034 0.000000 16 H 4.502197 2.798791 2.131010 1.080710 1.801498 17 C 4.225624 1.333461 2.507743 3.027182 4.106900 18 H 4.876448 2.130180 2.810834 2.823872 3.859490 19 H 4.851667 2.130754 3.501003 4.107371 5.186757 16 17 18 19 16 H 0.000000 17 C 2.818596 0.000000 18 H 2.243654 1.082087 0.000000 19 H 3.856075 1.081037 1.804279 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3533078 1.1311156 0.9686962 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9512734672 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_exo_split_TSPM6_IRC.chk" B after Tr= -0.000854 -0.000051 0.000538 Rot= 1.000000 -0.000180 -0.000050 -0.000081 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.322569116873E-01 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.02D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.88D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=4.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.62D-06 Max=3.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=1.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.63D-07 Max=1.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.47D-08 Max=5.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-09 Max=7.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000282764 0.000138184 -0.000081003 2 6 0.000000619 0.000105179 -0.000046998 3 6 0.000203691 0.000220566 -0.000228077 4 6 -0.000221585 0.000209643 -0.000177363 5 1 -0.000052729 0.000021216 -0.000019709 6 1 -0.000035060 0.000033397 -0.000019890 7 1 0.000028993 0.000034227 -0.000022860 8 1 -0.000004566 0.000002451 -0.000000395 9 8 0.000476316 -0.000195097 0.000148321 10 8 -0.000028593 -0.000601586 -0.000753236 11 16 0.000573504 0.000103272 0.000417345 12 6 -0.000031028 0.000244399 -0.000217003 13 6 -0.000053165 0.000255957 0.000018632 14 6 -0.000327665 -0.000258507 0.000391336 15 1 -0.000055050 -0.000050687 0.000033773 16 1 -0.000032100 -0.000031229 0.000048637 17 6 -0.000135617 -0.000145578 0.000410679 18 1 -0.000002931 -0.000074933 0.000056650 19 1 -0.000020270 -0.000010873 0.000041161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000753236 RMS 0.000223978 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000060 at pt 46 Maximum DWI gradient std dev = 0.039564128 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30466 NET REACTION COORDINATE UP TO THIS POINT = 5.78541 # 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 0.118758 -1.258675 1.565302 2 6 0 0.419601 0.165555 1.235890 3 6 0 -0.677782 -1.240579 -0.710081 4 6 0 -0.460725 -1.980851 0.593012 5 1 0 0.372989 -1.628874 2.550955 6 1 0 -0.751066 -3.018341 0.660820 7 1 0 -1.115273 -1.852971 -1.523800 8 1 0 0.879361 0.730361 2.066232 9 8 0 0.629374 -0.896366 -1.219003 10 8 0 1.714530 1.435562 -0.751835 11 16 0 1.601709 0.083387 -0.223317 12 6 0 -1.435026 0.052588 -0.418821 13 6 0 -0.801682 0.845097 0.664670 14 6 0 -1.224233 2.039168 1.088047 15 1 0 -0.737071 2.603029 1.869788 16 1 0 -2.080491 2.549806 0.670863 17 6 0 -2.534572 0.395738 -1.090564 18 1 0 -3.085278 1.308542 -0.905047 19 1 0 -2.961577 -0.202337 -1.883396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492464 0.000000 3 C 2.410844 2.639747 0.000000 4 C 1.342642 2.407348 1.514320 0.000000 5 H 1.083140 2.225207 3.448079 2.156967 0.000000 6 H 2.161274 3.440692 2.246147 1.079482 2.601293 7 H 3.379137 3.747822 1.108404 2.219386 4.343819 8 H 2.187626 1.104470 3.743957 3.364056 2.461170 9 O 2.853831 2.682942 1.444348 2.376514 3.849011 10 O 3.895449 2.690875 3.589795 4.267578 4.700949 11 S 2.683175 1.879739 2.680654 3.030033 3.483989 12 C 2.840845 2.488065 1.526608 2.471425 3.862098 13 C 2.466618 1.509834 2.501067 2.847344 3.325426 14 C 3.592654 2.496892 3.780028 4.121717 4.259783 15 H 3.967103 2.771460 4.629531 4.766390 4.427778 16 H 4.487900 3.500623 4.271020 4.812126 5.197661 17 C 4.102544 3.767294 2.503991 3.575394 5.080711 18 H 4.791562 4.263121 3.511703 4.466829 5.703680 19 H 4.743188 4.614938 2.769537 3.943345 5.728683 6 7 8 9 10 6 H 0.000000 7 H 2.502658 0.000000 8 H 4.322758 4.851855 0.000000 9 O 3.153114 2.012904 3.674439 0.000000 10 O 5.283182 4.406604 3.022635 2.614134 0.000000 11 S 3.992238 3.580883 2.486443 1.701982 1.456173 12 C 3.326264 2.225842 3.462839 2.408849 3.455896 13 C 3.863772 3.488167 2.191677 2.937489 2.947279 14 C 5.097529 4.688535 2.663631 4.168417 3.519351 15 H 5.749921 5.613858 2.481598 4.863493 3.774418 16 H 5.724660 5.013246 3.744083 4.773998 4.203307 17 C 4.231332 2.694215 4.661789 3.420027 4.387578 18 H 5.159690 3.776100 4.988101 4.331145 4.803931 19 H 4.391956 2.502547 5.587691 3.717260 5.082236 11 12 13 14 15 11 S 0.000000 12 C 3.043178 0.000000 13 C 2.673016 1.484301 0.000000 14 C 3.678411 2.502316 1.335516 0.000000 15 H 4.024870 3.497087 2.132324 1.079993 0.000000 16 H 4.521214 2.800024 2.131061 1.080727 1.801397 17 C 4.237747 1.333414 2.507126 3.027242 4.106924 18 H 4.892198 2.130062 2.809555 2.823070 3.858689 19 H 4.864266 2.130804 3.500701 4.107576 5.186993 16 17 18 19 16 H 0.000000 17 C 2.819366 0.000000 18 H 2.243619 1.082083 0.000000 19 H 3.856792 1.081023 1.804224 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3574870 1.1253053 0.9673183 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8851032777 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xp715\Desktop\TS comp\EX3\ext_exo_split_TSPM6_IRC.chk" B after Tr= -0.000902 -0.000048 0.000587 Rot= 1.000000 -0.000182 -0.000045 -0.000106 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323424907971E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=4.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.62D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.97D-07 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.63D-07 Max=1.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.49D-08 Max=5.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.35D-09 Max=6.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052481 0.000066486 -0.000013930 2 6 0.000001136 0.000054493 -0.000031882 3 6 0.000050929 0.000053285 -0.000036038 4 6 -0.000054186 0.000075560 -0.000036775 5 1 -0.000012654 0.000014435 -0.000013451 6 1 -0.000007019 0.000019311 -0.000005011 7 1 0.000010186 0.000010868 -0.000000145 8 1 0.000000345 0.000004404 -0.000004266 9 8 0.000070912 -0.000060242 0.000046891 10 8 0.000089225 -0.000270659 -0.000154315 11 16 0.000152061 0.000099132 0.000010022 12 6 -0.000093120 0.000111741 -0.000093499 13 6 -0.000094786 0.000226705 0.000065703 14 6 -0.000107842 -0.000251025 0.000112607 15 1 -0.000026543 -0.000043703 -0.000006901 16 1 -0.000000748 -0.000034190 0.000021977 17 6 0.000049671 -0.000034621 0.000116545 18 1 0.000023530 -0.000041473 0.000010922 19 1 0.000001384 -0.000000507 0.000011547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000270659 RMS 0.000082109 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 = 0.000000068 at pt 15 Maximum DWI gradient std dev = 0.101517528 at pt 149 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30131 NET REACTION COORDINATE UP TO THIS POINT = 6.08671 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001324 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.009535 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.04188 -6.08671 2 -0.04179 -5.78541 3 -0.04160 -5.48074 4 -0.04131 -5.17599 5 -0.04089 -4.87140 6 -0.04034 -4.56705 7 -0.03962 -4.26301 8 -0.03869 -3.95948 9 -0.03743 -3.65616 10 -0.03571 -3.35234 11 -0.03343 -3.04821 12 -0.03051 -2.74414 13 -0.02688 -2.43985 14 -0.02258 -2.13517 15 -0.01781 -1.83026 16 -0.01295 -1.52524 17 -0.00843 -1.22019 18 -0.00467 -0.91513 19 -0.00197 -0.61007 20 -0.00045 -0.30506 21 0.00000 0.00000 22 -0.00037 0.30498 23 -0.00127 0.60995 24 -0.00247 0.91494 25 -0.00381 1.21996 26 -0.00519 1.52500 27 -0.00655 1.83005 28 -0.00784 2.13512 29 -0.00907 2.44019 30 -0.01021 2.74528 31 -0.01127 3.05037 32 -0.01225 3.35546 33 -0.01314 3.66055 34 -0.01397 3.96564 35 -0.01472 4.27072 36 -0.01540 4.57579 37 -0.01603 4.88086 38 -0.01660 5.18592 39 -0.01712 5.49098 40 -0.01760 5.79604 41 -0.01803 6.10109 42 -0.01843 6.40616 43 -0.01880 6.71122 44 -0.01913 7.01630 45 -0.01944 7.32138 46 -0.01972 7.62646 47 -0.01998 7.93155 48 -0.02022 8.23663 49 -0.02044 8.54172 50 -0.02064 8.84681 51 -0.02083 9.15189 52 -0.02100 9.45697 53 -0.02116 9.76205 54 -0.02131 10.06713 55 -0.02144 10.37221 56 -0.02157 10.67728 57 -0.02169 10.98236 58 -0.02180 11.28744 59 -0.02191 11.59252 60 -0.02200 11.89760 61 -0.02209 12.20268 62 -0.02218 12.50776 63 -0.02226 12.81283 64 -0.02233 13.11791 65 -0.02240 13.42299 66 -0.02246 13.72807 67 -0.02252 14.03314 68 -0.02258 14.33822 69 -0.02263 14.64329 70 -0.02268 14.94837 -------------------------------------------------------------------------- Total number of points: 69 Total number of gradient calculations: 70 Total number of Hessian calculations: 70 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.118758 -1.258675 1.565302 2 6 0 0.419601 0.165555 1.235890 3 6 0 -0.677782 -1.240579 -0.710081 4 6 0 -0.460725 -1.980851 0.593012 5 1 0 0.372989 -1.628874 2.550955 6 1 0 -0.751066 -3.018341 0.660820 7 1 0 -1.115273 -1.852971 -1.523800 8 1 0 0.879361 0.730361 2.066232 9 8 0 0.629374 -0.896366 -1.219003 10 8 0 1.714530 1.435562 -0.751835 11 16 0 1.601709 0.083387 -0.223317 12 6 0 -1.435026 0.052588 -0.418821 13 6 0 -0.801682 0.845097 0.664670 14 6 0 -1.224233 2.039168 1.088047 15 1 0 -0.737071 2.603029 1.869788 16 1 0 -2.080491 2.549806 0.670863 17 6 0 -2.534572 0.395738 -1.090564 18 1 0 -3.085278 1.308542 -0.905047 19 1 0 -2.961577 -0.202337 -1.883396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492464 0.000000 3 C 2.410844 2.639747 0.000000 4 C 1.342642 2.407348 1.514320 0.000000 5 H 1.083140 2.225207 3.448079 2.156967 0.000000 6 H 2.161274 3.440692 2.246147 1.079482 2.601293 7 H 3.379137 3.747822 1.108404 2.219386 4.343819 8 H 2.187626 1.104470 3.743957 3.364056 2.461170 9 O 2.853831 2.682942 1.444348 2.376514 3.849011 10 O 3.895449 2.690875 3.589795 4.267578 4.700949 11 S 2.683175 1.879739 2.680654 3.030033 3.483989 12 C 2.840845 2.488065 1.526608 2.471425 3.862098 13 C 2.466618 1.509834 2.501067 2.847344 3.325426 14 C 3.592654 2.496892 3.780028 4.121717 4.259783 15 H 3.967103 2.771460 4.629531 4.766390 4.427778 16 H 4.487900 3.500623 4.271020 4.812126 5.197661 17 C 4.102544 3.767294 2.503991 3.575394 5.080711 18 H 4.791562 4.263121 3.511703 4.466829 5.703680 19 H 4.743188 4.614938 2.769537 3.943345 5.728683 6 7 8 9 10 6 H 0.000000 7 H 2.502658 0.000000 8 H 4.322758 4.851855 0.000000 9 O 3.153114 2.012904 3.674439 0.000000 10 O 5.283182 4.406604 3.022635 2.614134 0.000000 11 S 3.992238 3.580883 2.486443 1.701982 1.456173 12 C 3.326264 2.225842 3.462839 2.408849 3.455896 13 C 3.863772 3.488167 2.191677 2.937489 2.947279 14 C 5.097529 4.688535 2.663631 4.168417 3.519351 15 H 5.749921 5.613858 2.481598 4.863493 3.774418 16 H 5.724660 5.013246 3.744083 4.773998 4.203307 17 C 4.231332 2.694215 4.661789 3.420027 4.387578 18 H 5.159690 3.776100 4.988101 4.331145 4.803931 19 H 4.391956 2.502547 5.587691 3.717260 5.082236 11 12 13 14 15 11 S 0.000000 12 C 3.043178 0.000000 13 C 2.673016 1.484301 0.000000 14 C 3.678411 2.502316 1.335516 0.000000 15 H 4.024870 3.497087 2.132324 1.079993 0.000000 16 H 4.521214 2.800024 2.131061 1.080727 1.801397 17 C 4.237747 1.333414 2.507126 3.027242 4.106924 18 H 4.892198 2.130062 2.809555 2.823070 3.858689 19 H 4.864266 2.130804 3.500701 4.107576 5.186993 16 17 18 19 16 H 0.000000 17 C 2.819366 0.000000 18 H 2.243619 1.082083 0.000000 19 H 3.856792 1.081023 1.804224 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3574870 1.1253053 0.9673183 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17310 -1.11248 -1.03866 -1.01193 -0.98365 Alpha occ. eigenvalues -- -0.90293 -0.86563 -0.79889 -0.78176 -0.71125 Alpha occ. eigenvalues -- -0.64582 -0.63741 -0.61284 -0.59758 -0.55685 Alpha occ. eigenvalues -- -0.54788 -0.52791 -0.51898 -0.50475 -0.49408 Alpha occ. eigenvalues -- -0.47268 -0.46695 -0.45283 -0.43321 -0.40932 Alpha occ. eigenvalues -- -0.39734 -0.38782 -0.35994 -0.32181 Alpha virt. eigenvalues -- -0.00907 -0.00155 0.01774 0.03464 0.04152 Alpha virt. eigenvalues -- 0.06344 0.11392 0.11639 0.12711 0.13555 Alpha virt. eigenvalues -- 0.13611 0.14838 0.18335 0.18890 0.20156 Alpha virt. eigenvalues -- 0.20272 0.20394 0.20427 0.20697 0.20976 Alpha virt. eigenvalues -- 0.21186 0.21357 0.22128 0.22396 0.22814 Alpha virt. eigenvalues -- 0.23213 0.23523 0.26752 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095513 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.413720 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.843559 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.250492 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850359 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.835790 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.851046 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.821063 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.572437 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.652847 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.822894 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.045788 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.914726 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.357919 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839194 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.837332 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.312982 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839248 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O 0.000000 10 O 0.000000 11 S 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.843090 Mulliken charges: 1 1 C -0.095513 2 C -0.413720 3 C 0.156441 4 C -0.250492 5 H 0.149641 6 H 0.164210 7 H 0.148954 8 H 0.178937 9 O -0.572437 10 O -0.652847 11 S 1.177106 12 C -0.045788 13 C 0.085274 14 C -0.357919 15 H 0.160806 16 H 0.162668 17 C -0.312982 18 H 0.160752 19 H 0.156910 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054127 2 C -0.234783 3 C 0.305395 4 C -0.086282 9 O -0.572437 10 O -0.652847 11 S 1.177106 12 C -0.045788 13 C 0.085274 14 C -0.034445 17 C 0.004679 APT charges: 1 1 C -0.095513 2 C -0.413720 3 C 0.156441 4 C -0.250492 5 H 0.149641 6 H 0.164210 7 H 0.148954 8 H 0.178937 9 O -0.572437 10 O -0.652847 11 S 1.177106 12 C -0.045788 13 C 0.085274 14 C -0.357919 15 H 0.160806 16 H 0.162668 17 C -0.312982 18 H 0.160752 19 H 0.156910 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.054127 2 C -0.234783 3 C 0.305395 4 C -0.086282 9 O -0.572437 10 O -0.652847 11 S 1.177106 12 C -0.045788 13 C 0.085274 14 C -0.034445 17 C 0.004679 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1066 Y= -1.5584 Z= 3.1206 Tot= 3.6594 N-N= 3.528851032777D+02 E-N=-6.338450205994D+02 KE=-3.453729707523D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 64.971 8.763 86.530 12.514 11.315 66.970 This type of calculation cannot be archived. NOTHING MAKES A PERSON MORE PRODUCTIVE THAN THE LAST MINUTE. Job cpu time: 0 days 0 hours 4 minutes 15.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 20 16:03:30 2017.