Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3304. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 16-Dec-2017 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercis e_3\Extension\Exo\E3x_exo_IRC1_vhp115.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.84337 0.18072 0. C -0.8959 1.56095 -0.12914 C 0.15066 2.26346 -0.90363 C 0.79388 1.45869 -1.97587 C 0.27754 0.07111 -2.12159 C -0.23202 -0.59266 -1.00811 H 0.0225 4.11565 0.14964 H -1.37381 -0.31989 0.81059 H -1.44647 2.16302 0.59437 C 0.49197 3.531 -0.62771 C 1.77936 1.90845 -2.76461 H 0.5695 -0.47864 -3.01846 H -0.29615 -1.67495 -0.98475 H 2.23486 1.31723 -3.5461 H 2.1993 2.90199 -2.68527 H 1.25527 4.0757 -1.16271 O -2.50871 2.97479 -2.21804 S -2.24559 1.58655 -2.02333 O -1.42081 0.648 -2.80066 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.843373 0.180723 0.000000 2 6 0 -0.895903 1.560949 -0.129136 3 6 0 0.150661 2.263459 -0.903630 4 6 0 0.793879 1.458691 -1.975874 5 6 0 0.277541 0.071109 -2.121590 6 6 0 -0.232022 -0.592655 -1.008112 7 1 0 0.022502 4.115651 0.149635 8 1 0 -1.373808 -0.319887 0.810585 9 1 0 -1.446466 2.163019 0.594368 10 6 0 0.491969 3.531003 -0.627709 11 6 0 1.779356 1.908453 -2.764613 12 1 0 0.569499 -0.478635 -3.018463 13 1 0 -0.296153 -1.674945 -0.984751 14 1 0 2.234860 1.317233 -3.546101 15 1 0 2.199303 2.901994 -2.685272 16 1 0 1.255268 4.075697 -1.162707 17 8 0 -2.508706 2.974788 -2.218037 18 16 0 -2.245588 1.586546 -2.023330 19 8 0 -1.420807 0.647998 -2.800655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387249 0.000000 3 C 2.478395 1.479411 0.000000 4 C 2.866684 2.505247 1.486973 0.000000 5 C 2.402001 2.750721 2.511160 1.487690 0.000000 6 C 1.410019 2.418956 2.883531 2.489389 1.392864 7 H 4.031847 2.729044 2.134574 3.488875 4.645625 8 H 1.090422 2.156157 3.454883 3.953044 3.387843 9 H 2.155572 1.090443 2.192008 3.481575 3.837280 10 C 3.660810 2.460869 1.341377 2.490618 3.774722 11 C 4.184118 3.771407 2.498386 1.339985 2.458609 12 H 3.397364 3.828252 3.488126 2.211463 1.091714 13 H 2.170873 3.400410 3.964499 3.462682 2.161072 14 H 4.831357 4.640768 3.495981 2.135895 2.722711 15 H 4.886090 4.232320 2.789070 2.135787 3.467682 16 H 4.574604 3.466953 2.138103 2.779000 4.232273 17 O 3.936981 2.993924 3.050555 3.642013 4.025398 18 S 2.834856 2.326000 2.730192 3.042525 2.944891 19 O 2.897489 2.871588 2.945833 2.498464 1.917894 6 7 8 9 10 6 C 0.000000 7 H 4.855235 0.000000 8 H 2.164656 4.696864 0.000000 9 H 3.411240 2.483632 2.493361 0.000000 10 C 4.203977 1.080035 4.514329 2.668779 0.000000 11 C 3.658754 4.055996 5.262127 4.664063 2.975969 12 H 2.167244 5.607452 4.296889 4.908666 4.668931 13 H 1.084440 5.909262 2.494144 4.306600 5.277358 14 H 4.021762 5.136549 5.889258 5.604552 4.056533 15 H 4.575672 3.774669 5.947155 4.959209 2.746672 16 H 4.901983 1.800986 5.488814 3.747668 1.079602 17 O 4.401575 3.648898 4.616863 3.113992 3.441303 18 S 3.135926 4.032664 3.524991 2.797009 3.636329 19 O 2.483071 4.776188 3.738992 3.717812 4.085600 11 12 13 14 15 11 C 0.000000 12 H 2.688193 0.000000 13 H 4.507370 2.513264 0.000000 14 H 1.080624 2.505388 4.681845 0.000000 15 H 1.081561 3.767749 5.483379 1.803818 0.000000 16 H 2.745490 4.965486 5.958897 3.774823 2.141725 17 O 4.452335 4.694908 5.294941 5.197371 4.731697 18 S 4.105277 3.630424 3.939069 4.739808 4.682481 19 O 3.439635 2.297403 3.155696 3.790444 4.266029 16 17 18 19 16 H 0.000000 17 O 4.061185 0.000000 18 S 4.380929 1.426309 0.000000 19 O 4.646867 2.633803 1.471520 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2954230 1.1016409 0.9365104 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5551338576 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.953540573806E-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=3.30D-05 Max=2.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.40D-06 Max=9.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.55D-06 Max=3.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.70D-07 Max=6.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=1.72D-07 Max=1.73D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=2.81D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=6.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77213 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58671 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45401 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40268 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02839 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13393 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19593 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22841 0.23894 0.27505 0.28504 Alpha virt. eigenvalues -- 0.29044 0.29772 0.32660 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.005672 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.345789 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.930412 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.021865 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.877266 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.339782 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.838984 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.863391 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.832231 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.358022 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.319855 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856823 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.833274 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843402 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838875 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841049 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.612421 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.830056 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.610830 Mulliken charges: 1 1 C -0.005672 2 C -0.345789 3 C 0.069588 4 C -0.021865 5 C 0.122734 6 C -0.339782 7 H 0.161016 8 H 0.136609 9 H 0.167769 10 C -0.358022 11 C -0.319855 12 H 0.143177 13 H 0.166726 14 H 0.156598 15 H 0.161125 16 H 0.158951 17 O -0.612421 18 S 1.169944 19 O -0.610830 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130937 2 C -0.178020 3 C 0.069588 4 C -0.021865 5 C 0.265911 6 C -0.173056 10 C -0.038055 11 C -0.002132 17 O -0.612421 18 S 1.169944 19 O -0.610830 APT charges: 1 1 C -0.005672 2 C -0.345789 3 C 0.069588 4 C -0.021865 5 C 0.122734 6 C -0.339782 7 H 0.161016 8 H 0.136609 9 H 0.167769 10 C -0.358022 11 C -0.319855 12 H 0.143177 13 H 0.166726 14 H 0.156598 15 H 0.161125 16 H 0.158951 17 O -0.612421 18 S 1.169944 19 O -0.610830 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.130937 2 C -0.178020 3 C 0.069588 4 C -0.021865 5 C 0.265911 6 C -0.173056 10 C -0.038055 11 C -0.002132 17 O -0.612421 18 S 1.169944 19 O -0.610830 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6155 Y= -1.0778 Z= 1.4845 Tot= 1.9350 N-N= 3.495551338576D+02 E-N=-6.274440225993D+02 KE=-3.453929095501D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 69.730 -17.892 123.310 -17.777 5.516 75.230 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002975 -0.000007001 -0.000002153 2 6 -0.000000569 -0.000000626 0.000000478 3 6 0.000000385 0.000000886 -0.000000068 4 6 -0.000001828 0.000000147 -0.000003727 5 6 0.000003734 0.000001648 -0.000004367 6 6 -0.000003215 0.000001551 0.000005168 7 1 0.000000037 -0.000000094 -0.000000096 8 1 0.000000632 -0.000000195 0.000000763 9 1 0.000001613 0.000000070 0.000001428 10 6 -0.000001326 -0.000000080 -0.000002000 11 6 0.000001703 -0.000001423 0.000002336 12 1 0.000002341 -0.000001721 0.000001043 13 1 -0.000000119 0.000000290 0.000000151 14 1 -0.000000201 0.000000138 0.000000232 15 1 -0.000000137 0.000000256 0.000000119 16 1 -0.000000158 -0.000000121 -0.000000065 17 8 0.000002042 0.000002887 -0.000000225 18 16 -0.000013597 0.000004863 -0.000001388 19 8 0.000005686 -0.000001476 0.000002370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013597 RMS 0.000002815 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 -0.168609 -1.283676 1.599876 2 6 0 -0.235061 0.102895 1.458065 3 6 0 0.823799 0.803627 0.698605 4 6 0 1.466467 -0.000151 -0.374583 5 6 0 0.927342 -1.379761 -0.532102 6 6 0 0.437869 -2.052374 0.597839 7 1 0 0.695432 2.655248 1.751934 8 1 0 -0.688578 -1.777389 2.421555 9 1 0 -0.778461 0.701382 2.189878 10 6 0 1.166273 2.070398 0.975671 11 6 0 2.453963 0.446620 -1.161739 12 1 0 1.227000 -1.935209 -1.423658 13 1 0 0.392340 -3.135314 0.621551 14 1 0 2.906814 -0.143810 -1.945385 15 1 0 2.878958 1.437981 -1.078089 16 1 0 1.931614 2.614267 0.443090 17 8 0 -1.832697 1.513549 -0.615960 18 16 0 -1.568241 0.124824 -0.414214 19 8 0 -0.727913 -0.819720 -1.190898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395388 0.000000 3 C 2.480725 1.479523 0.000000 4 C 2.866950 2.502881 1.486880 0.000000 5 C 2.399098 2.740476 2.508494 1.489561 0.000000 6 C 1.400997 2.416197 2.883719 2.493038 1.403124 7 H 4.035444 2.732523 2.134123 3.488224 4.642402 8 H 1.090539 2.160893 3.452171 3.952364 3.390190 9 H 2.158814 1.090422 2.191252 3.479700 3.827544 10 C 3.663517 2.463231 1.341180 2.490075 3.772806 11 C 4.183101 3.769929 2.499154 1.339540 2.462252 12 H 3.393226 3.820447 3.488237 2.214126 1.092333 13 H 2.168029 3.402850 3.963250 3.460532 2.167743 14 H 4.829742 4.638503 3.496752 2.136038 2.728233 15 H 4.885343 4.232214 2.789753 2.135011 3.470818 16 H 4.576358 3.468666 2.137980 2.778512 4.232236 17 O 3.937460 2.973881 3.047793 3.637861 3.999511 18 S 2.828321 2.298538 2.724150 3.037538 2.916437 19 O 2.883834 2.848004 2.934841 2.480599 1.867492 6 7 8 9 10 6 C 0.000000 7 H 4.853862 0.000000 8 H 2.161120 4.691710 0.000000 9 H 3.405469 2.486313 2.491196 0.000000 10 C 4.203639 1.079965 4.509603 2.670299 0.000000 11 C 3.661383 4.057087 5.259447 4.663347 2.977133 12 H 2.173224 5.607071 4.298838 4.902155 4.669621 13 H 1.084156 5.907642 2.500472 4.307048 5.274828 14 H 4.025704 5.137616 5.887749 5.603214 4.057680 15 H 4.577141 3.776050 5.942510 4.959728 2.747939 16 H 4.902322 1.800804 5.483281 3.748987 1.079436 17 O 4.398248 3.647168 4.622313 3.105440 3.440523 18 S 3.128725 4.027338 3.526160 2.781630 3.632438 19 O 2.465373 4.770909 3.737445 3.707553 4.078572 11 12 13 14 15 11 C 0.000000 12 H 2.692054 0.000000 13 H 4.501185 2.513919 0.000000 14 H 1.080640 2.510595 4.675558 0.000000 15 H 1.081856 3.771842 5.476045 1.804173 0.000000 16 H 2.747184 4.967793 5.954737 3.776615 2.143618 17 O 4.451030 4.680605 5.300392 5.193956 4.734867 18 S 4.103714 3.616087 3.942739 4.737379 4.684302 19 O 3.424735 2.262781 3.146731 3.773241 4.256696 16 17 18 19 16 H 0.000000 17 O 4.062413 0.000000 18 S 4.379643 1.428004 0.000000 19 O 4.640611 2.644853 1.483763 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2977866 1.1073594 0.9395314 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8880800485 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\Exo\E3x_exo_IRC1_vhp115.chk" B after Tr= 1.273484 -2.760360 3.028192 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) = 0.907924248236E-02 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=9.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=4.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.03D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.28D-05 Max=2.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.11D-06 Max=9.51D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.59D-06 Max=3.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.91D-07 Max=6.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.83D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=3.09D-08 Max=2.46D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.27D-09 Max=6.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000260304 -0.001368012 -0.000539726 2 6 -0.002867662 0.001039598 -0.003504544 3 6 -0.000020335 0.000191512 0.000053864 4 6 -0.000021063 0.000349392 -0.000216216 5 6 -0.005351880 0.002576360 -0.003267424 6 6 -0.001048473 0.000017837 0.001271606 7 1 -0.000011210 0.000006281 -0.000000119 8 1 0.000279980 0.000107863 0.000124067 9 1 -0.000057723 -0.000025543 -0.000091100 10 6 0.000114955 0.000009860 0.000179678 11 6 0.000152521 -0.000217205 0.000119377 12 1 -0.000168340 0.000030480 -0.000099119 13 1 0.000317019 0.000081245 0.000072039 14 1 -0.000028473 -0.000001750 -0.000019553 15 1 0.000085915 -0.000064541 0.000067602 16 1 0.000038261 -0.000007235 0.000047820 17 8 0.000642949 -0.000024152 -0.000080423 18 16 0.001614534 -0.000036899 0.004305598 19 8 0.006068721 -0.002665090 0.001576575 ------------------------------------------------------------------- Cartesian Forces: Max 0.006068721 RMS 0.001573374 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 = 0.000006229 at pt 44 Maximum DWI gradient std dev = 0.035635269 at pt 38 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 0.30508 # 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 -0.167527 -1.288273 1.597513 2 6 0 -0.247520 0.106113 1.442792 3 6 0 0.823933 0.804331 0.698867 4 6 0 1.466243 0.001510 -0.375213 5 6 0 0.903572 -1.369280 -0.545338 6 6 0 0.433783 -2.051700 0.602285 7 1 0 0.694763 2.655655 1.751656 8 1 0 -0.676022 -1.773679 2.431054 9 1 0 -0.781828 0.700268 2.184810 10 6 0 1.166861 2.070626 0.976376 11 6 0 2.454822 0.445828 -1.161419 12 1 0 1.215695 -1.932379 -1.428895 13 1 0 0.408673 -3.134894 0.625650 14 1 0 2.905452 -0.143856 -1.946923 15 1 0 2.883703 1.435516 -1.074469 16 1 0 1.933500 2.614022 0.445505 17 8 0 -1.830659 1.513738 -0.616252 18 16 0 -1.565402 0.124389 -0.407376 19 8 0 -0.708396 -0.827943 -1.185413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405223 0.000000 3 C 2.483858 1.479508 0.000000 4 C 2.867821 2.500614 1.486853 0.000000 5 C 2.397004 2.730285 2.505788 1.491511 0.000000 6 C 1.390997 2.413873 2.884174 2.497428 1.415429 7 H 4.040034 2.735591 2.133647 3.487584 4.638953 8 H 1.090402 2.166540 3.449127 3.951675 3.393754 9 H 2.162540 1.090456 2.190279 3.477902 3.818024 10 C 3.667234 2.465223 1.340937 2.489511 3.770661 11 C 4.182766 3.768285 2.499797 1.338965 2.465877 12 H 3.389296 3.813534 3.488615 2.216517 1.093241 13 H 2.164840 3.406235 3.961729 3.457920 2.175667 14 H 4.828656 4.636150 3.497425 2.136053 2.733794 15 H 4.885543 4.231841 2.790299 2.134133 3.473871 16 H 4.579230 3.470020 2.137829 2.777972 4.231928 17 O 3.939293 2.954217 3.046252 3.635175 3.974020 18 S 2.822986 2.271623 2.719378 3.034305 2.888929 19 O 2.872129 2.827071 2.926237 2.464441 1.816915 6 7 8 9 10 6 C 0.000000 7 H 4.852665 0.000000 8 H 2.157164 4.686111 0.000000 9 H 3.399327 2.488269 2.488422 0.000000 10 C 4.203679 1.079905 4.504552 2.671251 0.000000 11 C 3.665092 4.057973 5.256830 4.662391 2.978083 12 H 2.179752 5.606901 4.301510 4.896917 4.670307 13 H 1.083737 5.905946 2.507779 4.307753 5.272124 14 H 4.030816 5.138472 5.886422 5.601767 4.058609 15 H 4.579770 3.777192 5.937952 4.959799 2.748978 16 H 4.903335 1.800620 5.477584 3.749752 1.079277 17 O 4.396007 3.645370 4.628863 3.099633 3.439725 18 S 3.122742 4.022074 3.528505 2.768583 3.628756 19 O 2.449085 4.767671 3.738222 3.701246 4.073281 11 12 13 14 15 11 C 0.000000 12 H 2.694968 0.000000 13 H 4.494653 2.513659 0.000000 14 H 1.080653 2.514448 4.668869 0.000000 15 H 1.082119 3.774995 5.468530 1.804457 0.000000 16 H 2.748644 4.969747 5.950427 3.778133 2.145246 17 O 4.450055 4.670801 5.307231 5.191248 4.737224 18 S 4.102939 3.606701 3.948042 4.736106 4.686001 19 O 3.410134 2.231857 3.138441 3.756031 4.247202 16 17 18 19 16 H 0.000000 17 O 4.062862 0.000000 18 S 4.378127 1.429784 0.000000 19 O 4.635367 2.658362 1.498912 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2995190 1.1124350 0.9420556 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1659444094 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\Exo\E3x_exo_IRC1_vhp115.chk" B after Tr= 0.000200 0.000030 0.000090 Rot= 1.000000 0.000020 -0.000043 -0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.754922298029E-02 A.U. after 16 cycles NFock= 15 Conv=0.47D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.52D-04 Max=4.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.85D-05 Max=1.19D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.10D-05 Max=2.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.76D-06 Max=8.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.46D-06 Max=2.52D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.22D-07 Max=5.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.73D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.23D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=7.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000409162 -0.002485926 -0.000959528 2 6 -0.006395669 0.001870257 -0.007836769 3 6 0.000118065 0.000388515 0.000135461 4 6 -0.000029057 0.000798916 -0.000348103 5 6 -0.012112921 0.005480613 -0.006910483 6 6 -0.002050139 0.000092574 0.002278782 7 1 -0.000031437 0.000022450 -0.000008913 8 1 0.000599474 0.000213007 0.000353191 9 1 -0.000146675 -0.000057636 -0.000226935 10 6 0.000274811 0.000076792 0.000377156 11 6 0.000400081 -0.000409741 0.000202487 12 1 -0.000438300 0.000118153 -0.000187790 13 1 0.000725532 0.000101379 0.000169452 14 1 -0.000064665 0.000000581 -0.000057665 15 1 0.000197265 -0.000120210 0.000147475 16 1 0.000087623 -0.000009643 0.000098110 17 8 0.001399116 0.000120516 -0.000195318 18 16 0.003600580 -0.000310709 0.009622459 19 8 0.013457152 -0.005889889 0.003346931 ------------------------------------------------------------------- Cartesian Forces: Max 0.013457152 RMS 0.003465887 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 = 0.000004251 at pt 70 Maximum DWI gradient std dev = 0.011256209 at pt 14 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 = 0.30505 NET REACTION COORDINATE UP TO THIS POINT = 0.61012 # 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 -0.166636 -1.292951 1.595498 2 6 0 -0.259928 0.109518 1.427522 3 6 0 0.824279 0.805010 0.699176 4 6 0 1.466240 0.003063 -0.375735 5 6 0 0.879964 -1.358715 -0.558581 6 6 0 0.429803 -2.051268 0.606732 7 1 0 0.694038 2.656137 1.751328 8 1 0 -0.662934 -1.769591 2.440953 9 1 0 -0.785118 0.699203 2.179783 10 6 0 1.167423 2.070846 0.977083 11 6 0 2.455655 0.445085 -1.161085 12 1 0 1.205919 -1.929789 -1.433324 13 1 0 0.425692 -3.134320 0.629715 14 1 0 2.904061 -0.143875 -1.948413 15 1 0 2.888249 1.433133 -1.071137 16 1 0 1.935337 2.613803 0.447793 17 8 0 -1.828654 1.514086 -0.616553 18 16 0 -1.562845 0.124127 -0.400310 19 8 0 -0.688820 -0.836602 -1.180813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415570 0.000000 3 C 2.487317 1.479764 0.000000 4 C 2.869092 2.498544 1.486831 0.000000 5 C 2.395778 2.720233 2.503349 1.493851 0.000000 6 C 1.381464 2.412141 2.884871 2.501943 1.428367 7 H 4.044792 2.738644 2.133228 3.487047 4.635654 8 H 1.090088 2.172673 3.445890 3.950875 3.398023 9 H 2.166238 1.090619 2.189418 3.476190 3.808696 10 C 3.671141 2.467191 1.340642 2.489003 3.768658 11 C 4.182813 3.766680 2.500300 1.338320 2.469718 12 H 3.385739 3.806825 3.488886 2.218598 1.094325 13 H 2.161997 3.410141 3.960053 3.454973 2.184304 14 H 4.827925 4.633786 3.497942 2.135939 2.739423 15 H 4.886184 4.231580 2.790792 2.133260 3.477117 16 H 4.582383 3.471382 2.137609 2.777448 4.231725 17 O 3.941438 2.934613 3.044993 3.632837 3.948791 18 S 2.817936 2.244722 2.714928 3.031603 2.862025 19 O 2.861613 2.807579 2.918684 2.448973 1.766595 6 7 8 9 10 6 C 0.000000 7 H 4.851761 0.000000 8 H 2.153551 4.680174 0.000000 9 H 3.393467 2.490194 2.485575 0.000000 10 C 4.203935 1.079868 4.499119 2.672135 0.000000 11 C 3.668928 4.058842 5.254052 4.661393 2.978994 12 H 2.186079 5.606670 4.304451 4.891868 4.670827 13 H 1.083304 5.904187 2.515587 4.308675 5.269211 14 H 4.035947 5.139295 5.884976 5.600252 4.059486 15 H 4.582604 3.778440 5.933222 4.959916 2.750114 16 H 4.904568 1.800505 5.471548 3.750514 1.079186 17 O 4.394179 3.643503 4.635707 3.093945 3.438915 18 S 3.117230 4.016732 3.531116 2.755440 3.625092 19 O 2.433526 4.765393 3.740097 3.696156 4.068833 11 12 13 14 15 11 C 0.000000 12 H 2.697403 0.000000 13 H 4.487745 2.513121 0.000000 14 H 1.080660 2.517637 4.661740 0.000000 15 H 1.082344 3.777653 5.460652 1.804665 0.000000 16 H 2.750010 4.971406 5.945842 3.779552 2.146898 17 O 4.449110 4.662191 5.314409 5.188572 4.739448 18 S 4.102455 3.598853 3.953823 4.735156 4.687830 19 O 3.395708 2.202012 3.130441 3.738700 4.237824 16 17 18 19 16 H 0.000000 17 O 4.063230 0.000000 18 S 4.376647 1.431573 0.000000 19 O 4.630750 2.672703 1.515290 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3010180 1.1172052 0.9443692 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.4234805532 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\Exo\E3x_exo_IRC1_vhp115.chk" B after Tr= 0.000227 0.000034 0.000099 Rot= 1.000000 0.000025 -0.000044 -0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.484211498838E-02 A.U. after 16 cycles NFock= 15 Conv=0.49D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=9.63D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.96D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.31D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=5.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.79D-05 Max=1.06D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.78D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.93D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.21D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.00D-07 Max=6.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.22D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.89D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.20D-09 Max=6.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000444352 -0.003514758 -0.001212373 2 6 -0.009973880 0.002686320 -0.012250965 3 6 0.000355330 0.000572788 0.000214915 4 6 0.000053862 0.001201624 -0.000429394 5 6 -0.018841370 0.008387586 -0.010462723 6 6 -0.002945271 0.000105669 0.003177217 7 1 -0.000055149 0.000041406 -0.000020575 8 1 0.000947453 0.000336944 0.000618153 9 1 -0.000238414 -0.000079993 -0.000359853 10 6 0.000426700 0.000141202 0.000594528 11 6 0.000662850 -0.000590311 0.000300120 12 1 -0.000614376 0.000180949 -0.000244801 13 1 0.001178520 0.000126579 0.000264658 14 1 -0.000102782 0.000003424 -0.000094169 15 1 0.000304014 -0.000178578 0.000218325 16 1 0.000137154 -0.000014263 0.000150404 17 8 0.002178183 0.000394390 -0.000344606 18 16 0.005231562 -0.000405113 0.015449190 19 8 0.020851263 -0.009395865 0.004431949 ------------------------------------------------------------------- Cartesian Forces: Max 0.020851263 RMS 0.005373200 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 = 0.000004327 at pt 26 Maximum DWI gradient std dev = 0.006972218 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 0.91520 # 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 -0.166014 -1.297353 1.593878 2 6 0 -0.272472 0.112882 1.412095 3 6 0 0.824776 0.805696 0.699434 4 6 0 1.466337 0.004549 -0.376215 5 6 0 0.856426 -1.348211 -0.571635 6 6 0 0.426095 -2.050983 0.610818 7 1 0 0.693184 2.656734 1.750922 8 1 0 -0.649125 -1.764985 2.451322 9 1 0 -0.788806 0.698233 2.174334 10 6 0 1.167965 2.071043 0.977850 11 6 0 2.456508 0.444343 -1.160709 12 1 0 1.197317 -1.927273 -1.437035 13 1 0 0.443597 -3.133467 0.633734 14 1 0 2.902547 -0.143883 -1.949918 15 1 0 2.892866 1.430651 -1.067893 16 1 0 1.937323 2.613509 0.450168 17 8 0 -1.826579 1.514529 -0.616904 18 16 0 -1.560450 0.123941 -0.392907 19 8 0 -0.669281 -0.845511 -1.176997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425883 0.000000 3 C 2.490886 1.480483 0.000000 4 C 2.870677 2.496646 1.486761 0.000000 5 C 2.395291 2.710053 2.501186 1.496709 0.000000 6 C 1.372938 2.410882 2.885726 2.506302 1.441273 7 H 4.049406 2.741984 2.132905 3.486626 4.632548 8 H 1.089626 2.179047 3.442368 3.949860 3.402742 9 H 2.169600 1.090984 2.188727 3.474503 3.799351 10 C 3.674927 2.469377 1.340297 2.488557 3.766863 11 C 4.183166 3.765172 2.500651 1.337643 2.473968 12 H 3.382589 3.800007 3.488898 2.220281 1.095645 13 H 2.159818 3.414291 3.958108 3.451541 2.193281 14 H 4.827530 4.631393 3.498270 2.135713 2.745301 15 H 4.887104 4.231574 2.791238 2.132410 3.480723 16 H 4.585515 3.472986 2.137307 2.776943 4.231742 17 O 3.943566 2.914910 3.043825 3.630602 3.923754 18 S 2.812799 2.217440 2.710590 3.029187 2.835571 19 O 2.852225 2.789153 2.911989 2.434074 1.716669 6 7 8 9 10 6 C 0.000000 7 H 4.851162 0.000000 8 H 2.150662 4.673751 0.000000 9 H 3.388031 2.492248 2.482675 0.000000 10 C 4.204305 1.079857 4.493111 2.673039 0.000000 11 C 3.672538 4.059751 5.250986 4.660369 2.979921 12 H 2.191755 5.606277 4.307552 4.886712 4.671088 13 H 1.082868 5.902273 2.523967 4.309778 5.265933 14 H 4.040695 5.140131 5.883303 5.598634 4.060356 15 H 4.585282 3.779894 5.928125 4.960160 2.751445 16 H 4.905824 1.800475 5.464937 3.751375 1.079180 17 O 4.392575 3.641488 4.642803 3.087770 3.438058 18 S 3.111931 4.011223 3.533863 2.741527 3.621385 19 O 2.418531 4.763899 3.743065 3.691728 4.065110 11 12 13 14 15 11 C 0.000000 12 H 2.699348 0.000000 13 H 4.480241 2.512187 0.000000 14 H 1.080652 2.520187 4.653956 0.000000 15 H 1.082510 3.779790 5.452121 1.804776 0.000000 16 H 2.751320 4.972711 5.940761 3.780910 2.148657 17 O 4.448130 4.654306 5.321810 5.185739 4.741686 18 S 4.102210 3.592069 3.959911 4.734380 4.689896 19 O 3.381500 2.173020 3.122817 3.721242 4.228677 16 17 18 19 16 H 0.000000 17 O 4.063663 0.000000 18 S 4.375287 1.433435 0.000000 19 O 4.626756 2.687533 1.532585 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3024157 1.1217536 0.9465421 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.6700635556 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\Exo\E3x_exo_IRC1_vhp115.chk" B after Tr= 0.000252 0.000041 0.000106 Rot= 1.000000 0.000031 -0.000043 -0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107156454470E-02 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.38D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=6.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.17D-04 Max=4.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.84D-05 Max=9.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.74D-06 Max=6.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.91D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.39D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.14D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.49D-08 Max=2.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.12D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000297882 -0.004068227 -0.001207844 2 6 -0.013065473 0.003281661 -0.016022477 3 6 0.000571239 0.000740429 0.000190186 4 6 0.000101094 0.001496715 -0.000510402 5 6 -0.024136428 0.010631878 -0.013142920 6 6 -0.003468701 0.000082699 0.003602353 7 1 -0.000083915 0.000062270 -0.000035693 8 1 0.001272221 0.000471515 0.000858858 9 1 -0.000357864 -0.000087802 -0.000516078 10 6 0.000542150 0.000171269 0.000850010 11 6 0.000911614 -0.000775526 0.000424398 12 1 -0.000707319 0.000232930 -0.000264888 13 1 0.001597856 0.000173567 0.000336240 14 1 -0.000144392 0.000003258 -0.000127921 15 1 0.000409474 -0.000239704 0.000282527 16 1 0.000193921 -0.000029168 0.000212609 17 8 0.002956910 0.000605414 -0.000539512 18 16 0.006460867 -0.000457420 0.020967371 19 8 0.026648865 -0.012295756 0.004643184 ------------------------------------------------------------------- Cartesian Forces: Max 0.026648865 RMS 0.006928659 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 = 0.000008480 at pt 27 Maximum DWI gradient std dev = 0.005790405 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 1.22028 # 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 -0.165702 -1.301249 1.592631 2 6 0 -0.285358 0.116088 1.396303 3 6 0 0.825337 0.806417 0.699558 4 6 0 1.466425 0.005992 -0.376707 5 6 0 0.833048 -1.337893 -0.584348 6 6 0 0.422748 -2.050749 0.614346 7 1 0 0.692132 2.657461 1.750419 8 1 0 -0.634418 -1.759682 2.462203 9 1 0 -0.793363 0.697429 2.167978 10 6 0 1.168495 2.071201 0.978739 11 6 0 2.457422 0.443547 -1.160264 12 1 0 1.189610 -1.924700 -1.440155 13 1 0 0.462577 -3.132174 0.637693 14 1 0 2.900820 -0.143913 -1.951499 15 1 0 2.897822 1.427895 -1.064536 16 1 0 1.939656 2.613033 0.452880 17 8 0 -1.824327 1.514979 -0.617344 18 16 0 -1.558107 0.123759 -0.385009 19 8 0 -0.649937 -0.854509 -1.173983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435864 0.000000 3 C 2.494392 1.481773 0.000000 4 C 2.872457 2.494881 1.486614 0.000000 5 C 2.395429 2.699606 2.499308 1.500103 0.000000 6 C 1.365674 2.409991 2.886648 2.510306 1.453746 7 H 4.053660 2.745808 2.132702 3.486328 4.629671 8 H 1.089042 2.185520 3.438410 3.948489 3.407761 9 H 2.172486 1.091562 2.188224 3.472773 3.789861 10 C 3.678364 2.471946 1.339917 2.488188 3.765327 11 C 4.183721 3.763789 2.500862 1.336970 2.478669 12 H 3.379845 3.792867 3.488562 2.221513 1.097217 13 H 2.158455 3.418494 3.955745 3.447435 2.202289 14 H 4.827405 4.628943 3.498408 2.135399 2.751430 15 H 4.888143 4.231927 2.791677 2.131622 3.484746 16 H 4.588373 3.474977 2.136918 2.776477 4.232049 17 O 3.945398 2.894840 3.042534 3.628222 3.898923 18 S 2.807223 2.189298 2.706125 3.026836 2.809588 19 O 2.843978 2.771524 2.906073 2.419731 1.667504 6 7 8 9 10 6 C 0.000000 7 H 4.850822 0.000000 8 H 2.148697 4.666640 0.000000 9 H 3.383073 2.494549 2.479763 0.000000 10 C 4.204687 1.079868 4.486293 2.674028 0.000000 11 C 3.675684 4.060756 5.247472 4.659319 2.980926 12 H 2.196574 5.605662 4.310767 4.881226 4.671050 13 H 1.082410 5.900062 2.532976 4.311034 5.262104 14 H 4.044802 5.141031 5.881274 5.596868 4.061277 15 H 4.587548 3.781650 5.922437 4.960603 2.753069 16 H 4.906928 1.800527 5.457460 3.752398 1.079258 17 O 4.390993 3.639249 4.650042 3.080470 3.437128 18 S 3.106603 4.005406 3.536548 2.726110 3.617554 19 O 2.404114 4.763109 3.747189 3.687518 4.062103 11 12 13 14 15 11 C 0.000000 12 H 2.700792 0.000000 13 H 4.471894 2.510781 0.000000 14 H 1.080632 2.522085 4.645282 0.000000 15 H 1.082615 3.781397 5.442631 1.804797 0.000000 16 H 2.752632 4.973647 5.934924 3.782279 2.150625 17 O 4.447033 4.646743 5.329266 5.182558 4.744076 18 S 4.102165 3.586010 3.966130 4.733663 4.692316 19 O 3.367613 2.144782 3.115704 3.703694 4.219945 16 17 18 19 16 H 0.000000 17 O 4.064317 0.000000 18 S 4.374116 1.435390 0.000000 19 O 4.623475 2.702501 1.550568 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3038329 1.1261468 0.9486315 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9128389021 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\Exo\E3x_exo_IRC1_vhp115.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) = -0.345340454226E-02 A.U. after 16 cycles NFock= 15 Conv=0.38D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.79D-03 Max=4.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.63D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.93D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.09D-05 Max=7.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=1.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.87D-06 Max=4.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.07D-07 Max=5.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.14D-07 Max=9.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.43D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=3.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005672 -0.003954038 -0.001027609 2 6 -0.015322995 0.003498885 -0.018724676 3 6 0.000660324 0.000879109 0.000024262 4 6 0.000040213 0.001658948 -0.000608445 5 6 -0.026963761 0.011743682 -0.014405467 6 6 -0.003515430 0.000122884 0.003438054 7 1 -0.000117174 0.000081950 -0.000052959 8 1 0.001531178 0.000606136 0.001032392 9 1 -0.000509085 -0.000076637 -0.000694086 10 6 0.000611932 0.000147407 0.001142314 11 6 0.001132860 -0.000973000 0.000569215 12 1 -0.000720538 0.000270261 -0.000254020 13 1 0.001923132 0.000243286 0.000376170 14 1 -0.000186690 -0.000001274 -0.000157019 15 1 0.000510468 -0.000302829 0.000341482 16 1 0.000259722 -0.000057497 0.000289478 17 8 0.003716181 0.000632598 -0.000780873 18 16 0.007300066 -0.000606884 0.025559190 19 8 0.029643924 -0.013912988 0.003932598 ------------------------------------------------------------------- Cartesian Forces: Max 0.029643924 RMS 0.007879504 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010608 at pt 28 Maximum DWI gradient std dev = 0.004919204 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 1.52536 # 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 -0.165701 -1.304490 1.591665 2 6 0 -0.298845 0.119089 1.379843 3 6 0 0.825860 0.807195 0.699474 4 6 0 1.466413 0.007415 -0.377260 5 6 0 0.810115 -1.327898 -0.596581 6 6 0 0.419804 -2.050451 0.617250 7 1 0 0.690793 2.658326 1.749792 8 1 0 -0.618575 -1.753441 2.473644 9 1 0 -0.799245 0.696873 2.160224 10 6 0 1.169025 2.071293 0.979825 11 6 0 2.458441 0.442635 -1.159719 12 1 0 1.182695 -1.922028 -1.442785 13 1 0 0.482887 -3.130256 0.641639 14 1 0 2.898802 -0.144009 -1.953218 15 1 0 2.903390 1.424686 -1.060860 16 1 0 1.942549 2.612252 0.456233 17 8 0 -1.821760 1.515340 -0.617918 18 16 0 -1.555726 0.123521 -0.376400 19 8 0 -0.631069 -0.863418 -1.171902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445397 0.000000 3 C 2.497681 1.483696 0.000000 4 C 2.874292 2.493194 1.486375 0.000000 5 C 2.396077 2.688832 2.497724 1.503957 0.000000 6 C 1.359691 2.409338 2.887521 2.513811 1.465541 7 H 4.057401 2.750268 2.132628 3.486154 4.627061 8 H 1.088365 2.192031 3.433792 3.946573 3.412994 9 H 2.174877 1.092350 2.187905 3.470934 3.780174 10 C 3.681271 2.475027 1.339516 2.487913 3.764090 11 C 4.184338 3.762537 2.500964 1.336331 2.483725 12 H 3.377487 3.785281 3.487874 2.222294 1.099031 13 H 2.157925 3.422616 3.952784 3.442449 2.211055 14 H 4.827431 4.626388 3.498379 2.135021 2.757656 15 H 4.889131 4.232720 2.792168 2.130931 3.489136 16 H 4.590729 3.477465 2.136444 2.776075 4.232683 17 O 3.946673 2.873993 3.040868 3.625443 3.874432 18 S 2.800832 2.159666 2.701271 3.024369 2.784295 19 O 2.836973 2.754468 2.900971 2.406083 1.619799 6 7 8 9 10 6 C 0.000000 7 H 4.850636 0.000000 8 H 2.147707 4.658552 0.000000 9 H 3.378556 2.497191 2.476876 0.000000 10 C 4.204945 1.079891 4.478348 2.675156 0.000000 11 C 3.678197 4.061911 5.243291 4.658237 2.982074 12 H 2.200509 5.604835 4.314095 4.875286 4.670743 13 H 1.081922 5.897366 2.542652 4.312410 5.257497 14 H 4.048118 5.142050 5.878718 5.594912 4.062319 15 H 4.589207 3.783810 5.915864 4.961310 2.755089 16 H 4.907695 1.800642 5.448723 3.753624 1.079409 17 O 4.389204 3.636673 4.657289 3.071400 3.436082 18 S 3.101002 3.999098 3.538924 2.708405 3.613507 19 O 2.390491 4.763014 3.752639 3.683186 4.059901 11 12 13 14 15 11 C 0.000000 12 H 2.701720 0.000000 13 H 4.462428 2.508859 0.000000 14 H 1.080607 2.523275 4.635472 0.000000 15 H 1.082670 3.782480 5.431835 1.804751 0.000000 16 H 2.754030 4.974268 5.928017 3.783761 2.152928 17 O 4.445713 4.639252 5.336614 5.178820 4.746731 18 S 4.102312 3.580559 3.972331 4.732943 4.695235 19 O 3.354251 2.117493 3.109403 3.686190 4.211906 16 17 18 19 16 H 0.000000 17 O 4.065346 0.000000 18 S 4.373213 1.437452 0.000000 19 O 4.621105 2.717192 1.569032 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3053933 1.1304350 0.9506813 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1568963368 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\Exo\E3x_exo_IRC1_vhp115.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) = -0.831542542107E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.35D-02 Max=8.45D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=4.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.72D-04 Max=4.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.55D-05 Max=6.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.43D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.01D-07 Max=5.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=7.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.21D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.79D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000338205 -0.003235389 -0.000825882 2 6 -0.016593468 0.003349086 -0.020210350 3 6 0.000551109 0.000976814 -0.000267990 4 6 -0.000130079 0.001690336 -0.000715149 5 6 -0.026757910 0.011538831 -0.014098825 6 6 -0.003132849 0.000290309 0.002838538 7 1 -0.000153136 0.000096083 -0.000069645 8 1 0.001697132 0.000731363 0.001112905 9 1 -0.000676845 -0.000046990 -0.000875713 10 6 0.000637748 0.000058176 0.001459813 11 6 0.001320781 -0.001181396 0.000720862 12 1 -0.000656047 0.000283206 -0.000219785 13 1 0.002117618 0.000329776 0.000389094 14 1 -0.000223291 -0.000010862 -0.000178182 15 1 0.000598972 -0.000363990 0.000393114 16 1 0.000331751 -0.000098237 0.000381446 17 8 0.004445866 0.000427704 -0.001057067 18 16 0.007710223 -0.000898210 0.028891490 19 8 0.029250630 -0.013936611 0.002331326 ------------------------------------------------------------------- Cartesian Forces: Max 0.029250630 RMS 0.008128980 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 = 0.000011148 at pt 19 Maximum DWI gradient std dev = 0.004632430 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 1.83040 # 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 -0.166000 -1.306946 1.590834 2 6 0 -0.313265 0.121892 1.362295 3 6 0 0.826206 0.808059 0.699090 4 6 0 1.466225 0.008839 -0.377915 5 6 0 0.788190 -1.318428 -0.608166 6 6 0 0.417305 -2.049946 0.619551 7 1 0 0.689044 2.659321 1.749015 8 1 0 -0.601284 -1.745912 2.485687 9 1 0 -0.806955 0.696671 2.150530 10 6 0 1.169568 2.071275 0.981212 11 6 0 2.459629 0.441526 -1.159033 12 1 0 1.176671 -1.919318 -1.444991 13 1 0 0.504865 -3.127490 0.645721 14 1 0 2.896429 -0.144231 -1.955124 15 1 0 2.909866 1.420819 -1.056647 16 1 0 1.946277 2.611001 0.460642 17 8 0 -1.818680 1.515506 -0.618689 18 16 0 -1.553244 0.123159 -0.366763 19 8 0 -0.613152 -0.872008 -1.171057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454475 0.000000 3 C 2.500586 1.486292 0.000000 4 C 2.876008 2.491526 1.486040 0.000000 5 C 2.397126 2.677768 2.496459 1.508106 0.000000 6 C 1.354874 2.408792 2.888204 2.516698 1.476470 7 H 4.060468 2.755490 2.132681 3.486101 4.624783 8 H 1.087624 2.198558 3.428182 3.943851 3.418378 9 H 2.176824 1.093350 2.187762 3.468933 3.770346 10 C 3.683444 2.478732 1.339106 2.487745 3.763197 11 C 4.184836 3.761410 2.501006 1.335744 2.488895 12 H 3.375500 3.777209 3.486903 2.222675 1.101028 13 H 2.158165 3.426557 3.949007 3.436365 2.219281 14 H 4.827442 4.623660 3.498218 2.134597 2.763640 15 H 4.889869 4.234037 2.792799 2.130367 3.493725 16 H 4.592316 3.480543 2.135888 2.775766 4.233666 17 O 3.947098 2.851795 3.038494 3.621963 3.850592 18 S 2.793176 2.127720 2.695721 3.021653 2.760210 19 O 2.831459 2.737817 2.896865 2.393486 1.574769 6 7 8 9 10 6 C 0.000000 7 H 4.850436 0.000000 8 H 2.147655 4.649055 0.000000 9 H 3.374405 2.500245 2.474034 0.000000 10 C 4.204897 1.079918 4.468812 2.676469 0.000000 11 C 3.679929 4.063290 5.238135 4.657132 2.983452 12 H 2.203641 5.603873 4.317572 4.868875 4.670262 13 H 1.081412 5.893925 2.552998 4.313876 5.251813 14 H 4.050526 5.143258 5.875388 5.592725 4.063568 15 H 4.590066 3.786513 5.908002 4.962372 2.757644 16 H 4.907895 1.800799 5.438159 3.755086 1.079618 17 O 4.386948 3.633596 4.664339 3.059845 3.434850 18 S 3.094877 3.992054 3.540640 2.687494 3.609141 19 O 2.378162 4.763698 3.759738 3.678485 4.058727 11 12 13 14 15 11 C 0.000000 12 H 2.702099 0.000000 13 H 4.451529 2.506407 0.000000 14 H 1.080587 2.523636 4.624263 0.000000 15 H 1.082687 3.783027 5.419336 1.804667 0.000000 16 H 2.755630 4.974689 5.919645 3.785501 2.155737 17 O 4.444022 4.631729 5.343688 5.174267 4.749729 18 S 4.102706 3.575853 3.978398 4.732228 4.698853 19 O 3.341781 2.091737 3.104487 3.669003 4.204974 16 17 18 19 16 H 0.000000 17 O 4.066937 0.000000 18 S 4.372712 1.439636 0.000000 19 O 4.620008 2.731049 1.587772 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3072314 1.1346420 0.9527218 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.4045896405 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\Exo\E3x_exo_IRC1_vhp115.chk" B after Tr= 0.000337 0.000076 0.000117 Rot= 1.000000 0.000048 -0.000031 -0.000055 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130803749785E-01 A.U. after 15 cycles NFock= 14 Conv=0.98D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=8.50D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=4.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=1.02D-07 Max=7.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.00D-08 Max=1.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.35D-09 Max=4.55D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000640061 -0.002093882 -0.000736268 2 6 -0.016823038 0.002944601 -0.020458330 3 6 0.000213277 0.001029499 -0.000652836 4 6 -0.000357732 0.001609521 -0.000809628 5 6 -0.023470649 0.010070350 -0.012384140 6 6 -0.002420441 0.000590936 0.002057404 7 1 -0.000189130 0.000100243 -0.000082473 8 1 0.001751492 0.000837536 0.001087205 9 1 -0.000833897 -0.000002702 -0.001031191 10 6 0.000623988 -0.000103400 0.001788136 11 6 0.001475261 -0.001387774 0.000865369 12 1 -0.000518771 0.000261963 -0.000170285 13 1 0.002160593 0.000421410 0.000387898 14 1 -0.000245488 -0.000025943 -0.000186388 15 1 0.000663337 -0.000416238 0.000430859 16 1 0.000403867 -0.000148438 0.000485562 17 8 0.005138320 0.000003872 -0.001351627 18 16 0.007577880 -0.001318299 0.030784989 19 8 0.025491191 -0.012373255 -0.000024257 ------------------------------------------------------------------- Cartesian Forces: Max 0.030784989 RMS 0.007719259 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= -0.0008697675 Current lowest Hessian eigenvalue = 0.0001211635 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010576 at pt 19 Maximum DWI gradient std dev = 0.005028724 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30494 NET REACTION COORDINATE UP TO THIS POINT = 2.13534 # 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 -0.166585 -1.308422 1.589931 2 6 0 -0.328975 0.124541 1.343193 3 6 0 0.826167 0.809052 0.698262 4 6 0 1.465801 0.010290 -0.378720 5 6 0 0.768250 -1.309830 -0.618846 6 6 0 0.415358 -2.049050 0.621313 7 1 0 0.686698 2.660409 1.748071 8 1 0 -0.582264 -1.736605 2.498280 9 1 0 -0.817065 0.696977 2.138302 10 6 0 1.170138 2.071060 0.983065 11 6 0 2.461080 0.440111 -1.158143 12 1 0 1.171879 -1.916748 -1.446789 13 1 0 0.528831 -3.123599 0.650235 14 1 0 2.893678 -0.144686 -1.957226 15 1 0 2.917583 1.416050 -1.051678 16 1 0 1.951231 2.609034 0.466727 17 8 0 -1.814786 1.515327 -0.619759 18 16 0 -1.550658 0.122585 -0.355679 19 8 0 -0.596987 -0.879922 -1.171976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463090 0.000000 3 C 2.502864 1.489579 0.000000 4 C 2.877373 2.489831 1.485612 0.000000 5 C 2.398461 2.666631 2.495554 1.512268 0.000000 6 C 1.351077 2.408244 2.888501 2.518805 1.486262 7 H 4.062600 2.761547 2.132855 3.486168 4.622958 8 H 1.086843 2.205050 3.421128 3.939967 3.423814 9 H 2.178407 1.094583 2.187804 3.466758 3.760633 10 C 3.684565 2.483137 1.338691 2.487699 3.762719 11 C 4.184961 3.760408 2.501059 1.335225 2.493754 12 H 3.373902 3.768743 3.485793 2.222755 1.103067 13 H 2.159051 3.430224 3.944168 3.428983 2.226578 14 H 4.827195 4.620686 3.497976 2.134135 2.768802 15 H 4.890086 4.235981 2.793699 2.129954 3.498199 16 H 4.592733 3.484285 2.135255 2.775589 4.235022 17 O 3.946245 2.827561 3.034904 3.617387 3.828000 18 S 2.783673 2.092530 2.689113 3.018637 2.738321 19 O 2.827894 2.721553 2.894096 2.382609 1.534485 6 7 8 9 10 6 C 0.000000 7 H 4.849971 0.000000 8 H 2.148459 4.637543 0.000000 9 H 3.370576 2.503727 2.471242 0.000000 10 C 4.204268 1.079945 4.457029 2.677994 0.000000 11 C 3.680675 4.065001 5.231583 4.656045 2.985179 12 H 2.206099 5.602937 4.321231 4.862132 4.669776 13 H 1.080911 5.889390 2.563895 4.315389 5.244668 14 H 4.051856 5.144759 5.870938 5.590291 4.065148 15 H 4.589874 3.789970 5.898335 4.963933 2.760938 16 H 4.907194 1.800979 5.424978 3.756806 1.079874 17 O 4.383900 3.629773 4.670796 3.045003 3.433316 18 S 3.087997 3.983977 3.541109 2.662335 3.604376 19 O 2.368034 4.765340 3.768939 3.673279 4.058969 11 12 13 14 15 11 C 0.000000 12 H 2.701877 0.000000 13 H 4.438902 2.503499 0.000000 14 H 1.080585 2.522963 4.611429 0.000000 15 H 1.082675 3.783006 5.404725 1.804573 0.000000 16 H 2.757603 4.975102 5.909314 3.787708 2.159306 17 O 4.441731 4.624207 5.350239 5.168568 4.753076 18 S 4.103512 3.572340 3.984200 4.731650 4.703472 19 O 3.330834 2.068676 3.101936 3.652661 4.199781 16 17 18 19 16 H 0.000000 17 O 4.069341 0.000000 18 S 4.372872 1.441954 0.000000 19 O 4.620777 2.743209 1.606502 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3095046 1.1387428 0.9547685 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.6543514423 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\Exo\E3x_exo_IRC1_vhp115.chk" B after Tr= 0.000381 0.000091 0.000126 Rot= 1.000000 0.000057 -0.000022 -0.000059 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.173817169346E-01 A.U. after 15 cycles NFock= 14 Conv=0.76D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=8.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.60D-03 Max=4.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.07D-05 Max=5.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.67D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.42D-06 Max=3.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.28D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=9.41D-08 Max=7.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.82D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.05D-09 Max=4.41D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000832035 -0.000735480 -0.000827095 2 6 -0.015971046 0.002432593 -0.019440670 3 6 -0.000336556 0.001042329 -0.001094072 4 6 -0.000565245 0.001436361 -0.000871780 5 6 -0.017752167 0.007641536 -0.009700191 6 6 -0.001475910 0.000983849 0.001320283 7 1 -0.000221181 0.000090355 -0.000087322 8 1 0.001677779 0.000911622 0.000951289 9 1 -0.000942813 0.000050244 -0.001120553 10 6 0.000574391 -0.000337472 0.002110682 11 6 0.001600945 -0.001565059 0.000990391 12 1 -0.000328345 0.000204886 -0.000114145 13 1 0.002041518 0.000501878 0.000387283 14 1 -0.000242566 -0.000046840 -0.000174729 15 1 0.000689165 -0.000449681 0.000444107 16 1 0.000466599 -0.000203821 0.000595070 17 8 0.005775242 -0.000578948 -0.001648356 18 16 0.006729663 -0.001842667 0.031056246 19 8 0.019112561 -0.009535686 -0.002776438 ------------------------------------------------------------------- Cartesian Forces: Max 0.031056246 RMS 0.006826648 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 = 0.000008964 at pt 33 Maximum DWI gradient std dev = 0.005887310 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30470 NET REACTION COORDINATE UP TO THIS POINT = 2.44004 # 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 -0.167426 -1.308578 1.588669 2 6 0 -0.346082 0.127120 1.322364 3 6 0 0.825423 0.810232 0.696763 4 6 0 1.465104 0.011767 -0.379726 5 6 0 0.751728 -1.302641 -0.628257 6 6 0 0.414217 -2.047518 0.622618 7 1 0 0.683515 2.661473 1.747000 8 1 0 -0.561665 -1.725003 2.510995 9 1 0 -0.829957 0.698018 2.123192 10 6 0 1.170740 2.070503 0.985620 11 6 0 2.462937 0.438263 -1.156960 12 1 0 1.168861 -1.914631 -1.448166 13 1 0 0.554701 -3.118305 0.655656 14 1 0 2.890687 -0.145560 -1.959398 15 1 0 2.926788 1.410166 -1.045820 16 1 0 1.957900 2.606002 0.475356 17 8 0 -1.809652 1.514591 -0.621282 18 16 0 -1.548122 0.121652 -0.342766 19 8 0 -0.583773 -0.886586 -1.175346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471076 0.000000 3 C 2.504117 1.493466 0.000000 4 C 2.878028 2.488134 1.485116 0.000000 5 C 2.399925 2.655998 2.495064 1.516029 0.000000 6 C 1.348182 2.407644 2.888135 2.519864 1.494471 7 H 4.063308 2.768272 2.133126 3.486372 4.621764 8 H 1.086057 2.211262 3.412165 3.934519 3.429037 9 H 2.179700 1.096077 2.188052 3.464513 3.751645 10 C 3.684093 2.488148 1.338269 2.487813 3.762748 11 C 4.184344 3.759580 2.501220 1.334788 2.497700 12 H 3.372733 3.760270 3.484760 2.222686 1.104890 13 H 2.160346 3.433467 3.938069 3.420264 2.232462 14 H 4.826329 4.617466 3.497720 2.133635 2.772349 15 H 4.889403 4.238653 2.795040 2.129722 3.502080 16 H 4.591342 3.488641 2.134553 2.775621 4.236781 17 O 3.943485 2.800870 3.029354 3.611213 3.807561 18 S 2.771700 2.053676 2.681134 3.015456 2.720190 19 O 2.826871 2.706039 2.893063 2.374436 1.501989 6 7 8 9 10 6 C 0.000000 7 H 4.848851 0.000000 8 H 2.149961 4.623346 0.000000 9 H 3.367144 2.507443 2.468482 0.000000 10 C 4.202641 1.079969 4.442281 2.679659 0.000000 11 C 3.680116 4.067184 5.223201 4.655106 2.987412 12 H 2.208006 5.602265 4.325001 4.855492 4.669540 13 H 1.080469 5.883321 2.574849 4.316858 5.235658 14 H 4.051809 5.146691 5.864963 5.587697 4.067221 15 H 4.588275 3.794455 5.886384 4.966178 2.765230 16 H 4.905089 1.801170 5.408294 3.758712 1.080162 17 O 4.379669 3.624911 4.675853 3.026339 3.431313 18 S 3.080266 3.974672 3.539376 2.632281 3.599283 19 O 2.361444 4.768107 3.780547 3.667687 4.061091 11 12 13 14 15 11 C 0.000000 12 H 2.701026 0.000000 13 H 4.424490 2.500419 0.000000 14 H 1.080614 2.521043 4.597016 0.000000 15 H 1.082638 3.782388 5.387844 1.804497 0.000000 16 H 2.760184 4.975806 5.896539 3.790675 2.163965 17 O 4.438519 4.616800 5.355788 5.161381 4.756575 18 S 4.105088 3.570764 3.989491 4.731589 4.709498 19 O 3.322348 2.050130 3.103105 3.638094 4.197127 16 17 18 19 16 H 0.000000 17 O 4.072867 0.000000 18 S 4.374187 1.444385 0.000000 19 O 4.624185 2.752348 1.624717 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3123772 1.1426135 0.9568188 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.8991169147 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\Exo\E3x_exo_IRC1_vhp115.chk" B after Tr= 0.000431 0.000105 0.000143 Rot= 1.000000 0.000067 -0.000006 -0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.210056529846E-01 A.U. after 15 cycles NFock= 14 Conv=0.63D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=8.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=4.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.02D-05 Max=4.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=2.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.32D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.03D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=8.36D-08 Max=5.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.64D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.77D-09 Max=3.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000871571 0.000610095 -0.001076399 2 6 -0.014016062 0.001967526 -0.017107027 3 6 -0.001001855 0.001027882 -0.001544639 4 6 -0.000682777 0.001186609 -0.000899079 5 6 -0.011227894 0.004899385 -0.006804138 6 6 -0.000420332 0.001402691 0.000766078 7 1 -0.000242388 0.000063526 -0.000078720 8 1 0.001467171 0.000932589 0.000719833 9 1 -0.000956888 0.000103833 -0.001095883 10 6 0.000496145 -0.000622997 0.002400864 11 6 0.001702027 -0.001675965 0.001086630 12 1 -0.000134978 0.000127142 -0.000064217 13 1 0.001770432 0.000550587 0.000393968 14 1 -0.000203434 -0.000073310 -0.000136177 15 1 0.000662775 -0.000452635 0.000422386 16 1 0.000505056 -0.000256911 0.000696154 17 8 0.006307143 -0.001216326 -0.001934848 18 16 0.005006124 -0.002459325 0.029457427 19 8 0.011841306 -0.006114396 -0.005202213 ------------------------------------------------------------------- Cartesian Forces: Max 0.029457427 RMS 0.005734403 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 = 0.000006615 at pt 33 Maximum DWI gradient std dev = 0.006679510 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30431 NET REACTION COORDINATE UP TO THIS POINT = 2.74435 # 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 -0.168423 -1.307006 1.586734 2 6 0 -0.363915 0.129785 1.300630 3 6 0 0.823607 0.811662 0.694304 4 6 0 1.464142 0.013213 -0.381006 5 6 0 0.739762 -1.297321 -0.636188 6 6 0 0.414270 -2.045058 0.623552 7 1 0 0.679333 2.662228 1.746029 8 1 0 -0.540677 -1.711011 2.522737 9 1 0 -0.845078 0.700054 2.105914 10 6 0 1.171365 2.069407 0.989159 11 6 0 2.465368 0.435872 -1.155380 12 1 0 1.167877 -1.913276 -1.449222 13 1 0 0.581452 -3.111465 0.662468 14 1 0 2.887976 -0.147135 -1.961219 15 1 0 2.937362 1.403182 -1.039198 16 1 0 1.966644 2.601571 0.487434 17 8 0 -1.802807 1.513045 -0.623474 18 16 0 -1.546106 0.120141 -0.328083 19 8 0 -0.574569 -0.891330 -1.181548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477985 0.000000 3 C 2.503858 1.497596 0.000000 4 C 2.877542 2.486620 1.484621 0.000000 5 C 2.401307 2.646884 2.495004 1.518994 0.000000 6 C 1.346095 2.407061 2.886764 2.519493 1.500667 7 H 4.061881 2.774890 2.133433 3.486759 4.621324 8 H 1.085309 2.216601 3.401223 3.927337 3.433580 9 H 2.180756 1.097819 2.188516 3.462516 3.744375 10 C 3.681343 2.493237 1.337833 2.488173 3.763361 11 C 4.182543 3.759058 2.501586 1.334447 2.500247 12 H 3.371986 3.752621 3.484036 2.222659 1.106213 13 H 2.161632 3.436083 3.930722 3.410512 2.236669 14 H 4.824401 4.614232 3.497530 2.133093 2.773708 15 H 4.887385 4.242023 2.796943 2.129697 3.504936 16 H 4.587368 3.493210 2.133801 2.776022 4.239000 17 O 3.938136 2.772363 3.021014 3.602949 3.789851 18 S 2.757042 2.012554 2.671894 3.012612 2.707272 19 O 2.828626 2.692259 2.893769 2.369685 1.479767 6 7 8 9 10 6 C 0.000000 7 H 4.846519 0.000000 8 H 2.151840 4.606183 0.000000 9 H 3.364371 2.510671 2.465692 0.000000 10 C 4.199485 1.079993 4.424309 2.681102 0.000000 11 C 3.677855 4.069983 5.212865 4.654555 2.990306 12 H 2.209453 5.602101 4.328571 4.849790 4.669847 13 H 1.080134 5.875305 2.584772 4.318124 5.224572 14 H 4.049984 5.149205 5.857238 5.585247 4.069956 15 H 4.584876 3.800182 5.872167 4.969202 2.770710 16 H 4.900975 1.801364 5.387716 3.760455 1.080461 17 O 4.373854 3.618865 4.678264 3.004623 3.428676 18 S 3.071933 3.964433 3.534287 2.598476 3.594358 19 O 2.359508 4.771871 3.794042 3.662388 4.065245 11 12 13 14 15 11 C 0.000000 12 H 2.699689 0.000000 13 H 4.408777 2.497756 0.000000 14 H 1.080681 2.517962 4.581598 0.000000 15 H 1.082573 3.781281 5.369173 1.804451 0.000000 16 H 2.763660 4.977199 5.881171 3.794752 2.170031 17 O 4.434022 4.609392 5.359517 5.152592 4.759632 18 S 4.108045 3.571756 3.993866 4.732827 4.717347 19 O 3.317133 2.037680 3.108983 3.626421 4.197464 16 17 18 19 16 H 0.000000 17 O 4.077716 0.000000 18 S 4.377440 1.446835 0.000000 19 O 4.630726 2.756997 1.641756 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3159334 1.1460078 0.9588666 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.1289771197 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\Exo\E3x_exo_IRC1_vhp115.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) = -0.239243252050E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=9.01D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.52D-03 Max=5.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=4.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.31D-06 Max=3.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.70D-07 Max=3.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=7.41D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.45D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.46D-09 Max=3.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000740721 0.001671009 -0.001343940 2 6 -0.011113854 0.001670653 -0.013568416 3 6 -0.001567177 0.001000781 -0.001920966 4 6 -0.000695109 0.000896636 -0.000921209 5 6 -0.006044996 0.002696536 -0.004552414 6 6 0.000541726 0.001777749 0.000410920 7 1 -0.000242109 0.000020648 -0.000050490 8 1 0.001145049 0.000873548 0.000447939 9 1 -0.000839187 0.000148046 -0.000926842 10 6 0.000412930 -0.000895268 0.002612656 11 6 0.001773078 -0.001695243 0.001151531 12 1 -0.000010643 0.000059198 -0.000040062 13 1 0.001403738 0.000550847 0.000392999 14 1 -0.000124422 -0.000103278 -0.000070329 15 1 0.000583272 -0.000418531 0.000367067 16 1 0.000499733 -0.000293955 0.000764472 17 8 0.006637230 -0.001777918 -0.002210815 18 16 0.002454891 -0.003140803 0.025875068 19 8 0.005926570 -0.003040657 -0.006417169 ------------------------------------------------------------------- Cartesian Forces: Max 0.025875068 RMS 0.004662584 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 = 0.000004268 at pt 33 Maximum DWI gradient std dev = 0.006759605 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30410 NET REACTION COORDINATE UP TO THIS POINT = 3.04845 # 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 -0.169345 -1.303487 1.583981 2 6 0 -0.381005 0.132823 1.279927 3 6 0 0.820553 0.813409 0.690645 4 6 0 1.462928 0.014568 -0.382709 5 6 0 0.731782 -1.293635 -0.643094 6 6 0 0.415815 -2.041357 0.624161 7 1 0 0.674271 2.662184 1.745730 8 1 0 -0.521174 -1.695351 2.532205 9 1 0 -0.860451 0.703298 2.088652 10 6 0 1.172037 2.067611 0.993964 11 6 0 2.468579 0.432854 -1.153274 12 1 0 1.168138 -1.912645 -1.450441 13 1 0 0.607667 -3.103076 0.670736 14 1 0 2.886522 -0.149785 -1.961933 15 1 0 2.948849 1.395358 -1.032087 16 1 0 1.977405 2.595676 0.503540 17 8 0 -1.793812 1.510433 -0.626664 18 16 0 -1.545417 0.117742 -0.312293 19 8 0 -0.569231 -0.893827 -1.190113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483319 0.000000 3 C 2.501838 1.501396 0.000000 4 C 2.875665 2.485645 1.484211 0.000000 5 C 2.402496 2.640282 2.495270 1.521108 0.000000 6 C 1.344662 2.406659 2.884080 2.517351 1.504945 7 H 4.057634 2.779972 2.133675 3.487420 4.621503 8 H 1.084652 2.220375 3.389019 3.918827 3.437121 9 H 2.181630 1.099703 2.189137 3.461223 3.739704 10 C 3.675830 2.497423 1.337373 2.488942 3.764540 11 C 4.179244 3.759071 2.502169 1.334192 2.501502 12 H 3.371595 3.746825 3.483739 2.222859 1.106973 13 H 2.162472 3.437969 3.922317 3.400136 2.239561 14 H 4.821084 4.611535 3.497448 2.132506 2.773199 15 H 4.883719 4.245861 2.799306 2.129844 3.506763 16 H 4.580323 3.497216 2.133024 2.777092 4.241826 17 O 3.929884 2.743888 3.009327 3.592141 3.773817 18 S 2.740314 1.972624 2.662263 3.010936 2.699454 19 O 2.832548 2.681518 2.895411 2.367858 1.466872 6 7 8 9 10 6 C 0.000000 7 H 4.842314 0.000000 8 H 2.153671 4.586474 0.000000 9 H 3.362546 2.512011 2.462797 0.000000 10 C 4.194310 1.080018 4.403752 2.681547 0.000000 11 C 3.673532 4.073533 5.201023 4.654639 2.994008 12 H 2.210550 5.602541 4.331566 4.845979 4.670928 13 H 1.079919 5.865003 2.592496 4.319067 5.211429 14 H 4.046025 5.152473 5.847944 5.583439 4.073528 15 H 4.579348 3.807206 5.856426 4.972798 2.777385 16 H 4.894403 1.801559 5.363888 3.761263 1.080734 17 O 4.366031 3.611955 4.677084 2.982545 3.425368 18 S 3.063509 3.954321 3.525273 2.564486 3.590661 19 O 2.361934 4.776053 3.807939 3.658677 4.070912 11 12 13 14 15 11 C 0.000000 12 H 2.698300 0.000000 13 H 4.392358 2.496127 0.000000 14 H 1.080775 2.514387 4.565748 0.000000 15 H 1.082479 3.780058 5.349453 1.804429 0.000000 16 H 2.768407 4.979750 5.863438 3.800343 2.177755 17 O 4.427919 4.601002 5.360486 5.142450 4.761349 18 S 4.113235 3.575085 3.996972 4.736556 4.727455 19 O 3.315076 2.030816 3.119076 3.618223 4.200265 16 17 18 19 16 H 0.000000 17 O 4.083772 0.000000 18 S 4.383607 1.449178 0.000000 19 O 4.640091 2.756363 1.657341 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3201134 1.1486503 0.9609524 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.3409802700 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\Exo\E3x_exo_IRC1_vhp115.chk" B after Tr= 0.000498 0.000109 0.000226 Rot= 1.000000 0.000071 0.000042 -0.000041 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.262041992822E-01 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.49D-03 Max=5.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.08D-05 Max=4.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.26D-06 Max=3.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.40D-07 Max=2.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=6.63D-08 Max=4.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.30D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000450117 0.002223149 -0.001411436 2 6 -0.007733027 0.001537086 -0.009325449 3 6 -0.001783038 0.000967183 -0.002099627 4 6 -0.000656014 0.000652774 -0.000977262 5 6 -0.003163847 0.001474137 -0.003237696 6 6 0.001174149 0.002045023 0.000157447 7 1 -0.000209430 -0.000031646 0.000001194 8 1 0.000788426 0.000723487 0.000214585 9 1 -0.000604532 0.000173475 -0.000645852 10 6 0.000372455 -0.001058280 0.002688923 11 6 0.001802765 -0.001630672 0.001187420 12 1 0.000011497 0.000024760 -0.000052679 13 1 0.001029024 0.000508828 0.000351737 14 1 -0.000019116 -0.000131989 0.000010187 15 1 0.000473048 -0.000355917 0.000298256 16 1 0.000437006 -0.000297244 0.000770854 17 8 0.006639125 -0.002181055 -0.002492585 18 16 -0.000486527 -0.003766274 0.020683481 19 8 0.002378154 -0.000876826 -0.006121497 ------------------------------------------------------------------- Cartesian Forces: Max 0.020683481 RMS 0.003643439 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 = 0.000002934 at pt 28 Maximum DWI gradient std dev = 0.007041984 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30415 NET REACTION COORDINATE UP TO THIS POINT = 3.35260 # 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 -0.169762 -1.298146 1.580654 2 6 0 -0.395728 0.136578 1.262552 3 6 0 0.816491 0.815576 0.685723 4 6 0 1.461380 0.015950 -0.385141 5 6 0 0.725884 -1.290628 -0.649907 6 6 0 0.418863 -2.036049 0.624319 7 1 0 0.668962 2.660653 1.747213 8 1 0 -0.504389 -1.679512 2.538749 9 1 0 -0.873350 0.707901 2.074217 10 6 0 1.172932 2.065072 1.000355 11 6 0 2.472893 0.429079 -1.150437 12 1 0 1.167913 -1.912171 -1.452736 13 1 0 0.632538 -3.093053 0.679678 14 1 0 2.887614 -0.153982 -1.960579 15 1 0 2.961015 1.386881 -1.024477 16 1 0 1.989628 2.588751 0.523715 17 8 0 -1.782234 1.506432 -0.631455 18 16 0 -1.547039 0.114076 -0.296336 19 8 0 -0.566838 -0.894103 -1.199951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486837 0.000000 3 C 2.498283 1.504408 0.000000 4 C 2.872599 2.485617 1.483925 0.000000 5 C 2.403672 2.636746 2.495639 1.522564 0.000000 6 C 1.343710 2.406493 2.879868 2.513275 1.507834 7 H 4.050098 2.781980 2.133737 3.488453 4.621909 8 H 1.084140 2.222311 3.376964 3.909983 3.439815 9 H 2.182399 1.101514 2.189765 3.460954 3.737983 10 C 3.667535 2.499706 1.336894 2.490322 3.766158 11 C 4.174421 3.759928 2.502904 1.333984 2.501992 12 H 3.371625 3.743679 3.483835 2.223405 1.107357 13 H 2.162668 3.439127 3.912960 3.389207 2.241706 14 H 4.816326 4.610134 3.497500 2.131907 2.771806 15 H 4.878304 4.249880 2.801813 2.130049 3.507873 16 H 4.570345 3.499850 2.132287 2.779275 4.245470 17 O 3.919076 2.717750 2.994263 3.578161 3.756933 18 S 2.722931 1.938081 2.653830 3.011328 2.695252 19 O 2.837725 2.674978 2.896958 2.367652 1.459763 6 7 8 9 10 6 C 0.000000 7 H 4.835540 0.000000 8 H 2.155123 4.565119 0.000000 9 H 3.361738 2.509761 2.460012 0.000000 10 C 4.186791 1.080045 4.382005 2.679994 0.000000 11 C 3.666831 4.078046 5.188492 4.655478 2.998713 12 H 2.211465 5.603511 4.333898 4.844680 4.672916 13 H 1.079805 5.852016 2.597469 4.319687 5.196260 14 H 4.039629 5.156773 5.837540 5.582766 4.078170 15 H 4.571380 3.815529 5.840237 4.976472 2.785162 16 H 4.885304 1.801742 5.338403 3.760093 1.080933 17 O 4.355568 3.605364 4.672614 2.963846 3.421680 18 S 3.055391 3.946113 3.513087 2.534957 3.589713 19 O 2.367194 4.780090 3.820817 3.657943 4.077360 11 12 13 14 15 11 C 0.000000 12 H 2.697370 0.000000 13 H 4.375116 2.495656 0.000000 14 H 1.080872 2.511276 4.549117 0.000000 15 H 1.082365 3.779201 5.328768 1.804421 0.000000 16 H 2.774979 4.983961 5.843708 3.807976 2.187460 17 O 4.419971 4.589632 5.357748 5.131377 4.761006 18 S 4.121719 3.579651 3.998604 4.744229 4.740546 19 O 3.315603 2.027245 3.131595 3.613803 4.204691 16 17 18 19 16 H 0.000000 17 O 4.090571 0.000000 18 S 4.393690 1.451302 0.000000 19 O 4.651538 2.750081 1.671448 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3247564 1.1502410 0.9631330 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.5367205050 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\Exo\E3x_exo_IRC1_vhp115.chk" B after Tr= 0.000524 0.000096 0.000305 Rot= 1.000000 0.000051 0.000065 -0.000019 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.279183840295E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.06D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.45D-03 Max=5.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=3.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=3.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.16D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.26D-08 Max=4.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.23D-08 Max=9.37D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.81D-09 Max=2.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030287 0.002206280 -0.001146723 2 6 -0.004545970 0.001419278 -0.005243442 3 6 -0.001559049 0.000923601 -0.001962904 4 6 -0.000613491 0.000555358 -0.001057984 5 6 -0.001938680 0.001050941 -0.002501566 6 6 0.001360792 0.002132742 -0.000093309 7 1 -0.000139468 -0.000081618 0.000073450 8 1 0.000489951 0.000508730 0.000069280 9 1 -0.000331753 0.000172416 -0.000347863 10 6 0.000422748 -0.001046917 0.002583720 11 6 0.001786110 -0.001496811 0.001193139 12 1 -0.000032790 0.000026575 -0.000086476 13 1 0.000701561 0.000441489 0.000253757 14 1 0.000083223 -0.000152001 0.000084399 15 1 0.000365851 -0.000285166 0.000238971 16 1 0.000323012 -0.000256331 0.000693798 17 8 0.006188704 -0.002420244 -0.002783105 18 16 -0.003032483 -0.004090465 0.014809002 19 8 0.000502019 0.000392144 -0.004776144 ------------------------------------------------------------------- Cartesian Forces: Max 0.014809002 RMS 0.002716116 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001966 at pt 33 Maximum DWI gradient std dev = 0.008023198 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30384 NET REACTION COORDINATE UP TO THIS POINT = 3.65644 # 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 -0.168920 -1.291628 1.577539 2 6 0 -0.406618 0.141051 1.250537 3 6 0 0.812143 0.818253 0.680003 4 6 0 1.459346 0.017807 -0.388629 5 6 0 0.720405 -1.287119 -0.657190 6 6 0 0.423000 -2.028992 0.623643 7 1 0 0.665042 2.656928 1.752190 8 1 0 -0.490201 -1.665714 2.542659 9 1 0 -0.881446 0.713617 2.064898 10 6 0 1.174478 2.061998 1.008484 11 6 0 2.478707 0.424484 -1.146620 12 1 0 1.165449 -1.910777 -1.457010 13 1 0 0.655046 -3.081593 0.687266 14 1 0 2.892422 -0.160105 -1.956276 15 1 0 2.974091 1.377799 -1.015991 16 1 0 2.001957 2.581992 0.546491 17 8 0 -1.768157 1.500682 -0.638732 18 16 0 -1.551690 0.108949 -0.281462 19 8 0 -0.567110 -0.892347 -1.209558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488623 0.000000 3 C 2.493924 1.506484 0.000000 4 C 2.869092 2.486740 1.483765 0.000000 5 C 2.405189 2.636147 2.495815 1.523480 0.000000 6 C 1.343128 2.406314 2.874268 2.507607 1.509754 7 H 4.039442 2.780242 2.133529 3.489839 4.622086 8 H 1.083799 2.222828 3.366851 3.902234 3.442083 9 H 2.183168 1.102941 2.190235 3.461684 3.738802 10 C 3.657233 2.499699 1.336446 2.492346 3.767922 11 C 4.168454 3.761887 2.503805 1.333804 2.502149 12 H 3.372295 3.743288 3.484144 2.224242 1.107577 13 H 2.162286 3.439453 3.903016 3.377978 2.243205 14 H 4.810406 4.610641 3.497815 2.131403 2.770459 15 H 4.871422 4.253926 2.804193 2.130167 3.508507 16 H 4.558585 3.500730 2.131726 2.782789 4.249852 17 O 3.907226 2.696614 2.977032 3.560653 3.736994 18 S 2.707314 1.912914 2.648629 3.014320 2.693064 19 O 2.843570 2.673151 2.898091 2.368297 1.455559 6 7 8 9 10 6 C 0.000000 7 H 4.825976 0.000000 8 H 2.156045 4.543640 0.000000 9 H 3.361652 2.503171 2.458159 0.000000 10 C 4.177203 1.080076 4.361272 2.675998 0.000000 11 C 3.657773 4.083660 5.176304 4.657045 3.004486 12 H 2.212311 5.604757 4.335734 4.845727 4.675649 13 H 1.079751 5.836505 2.599767 4.319988 5.179723 14 H 4.030727 5.162326 5.826613 5.583486 4.083978 15 H 4.560996 3.825010 5.824799 4.979777 2.793784 16 H 4.874446 1.801851 5.313995 3.756381 1.080995 17 O 4.342045 3.601926 4.666957 2.952177 3.418699 18 S 3.047852 3.942314 3.500264 2.514012 3.593098 19 O 2.373374 4.784088 3.831859 3.660600 4.084237 11 12 13 14 15 11 C 0.000000 12 H 2.697116 0.000000 13 H 4.356771 2.495844 0.000000 14 H 1.080948 2.509294 4.530922 0.000000 15 H 1.082256 3.778943 5.307092 1.804426 0.000000 16 H 2.783658 4.989863 5.823245 3.817835 2.199199 17 O 4.410443 4.573148 5.350461 5.120072 4.758817 18 S 4.134266 3.583860 3.998459 4.756839 4.757331 19 O 3.318886 2.024894 3.143947 3.614157 4.210835 16 17 18 19 16 H 0.000000 17 O 4.097285 0.000000 18 S 4.407931 1.453073 0.000000 19 O 4.664208 2.737690 1.683256 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3295597 1.1503916 0.9653261 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.7071103358 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\Exo\E3x_exo_IRC1_vhp115.chk" B after Tr= 0.000563 0.000070 0.000399 Rot= 1.000000 0.000011 0.000078 0.000007 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.291720612830E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.41D-03 Max=6.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.18D-05 Max=3.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=3.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=1.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.98D-08 Max=4.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.17D-08 Max=8.83D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.69D-09 Max=2.54D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000437240 0.001769106 -0.000665847 2 6 -0.002224072 0.001173916 -0.002298336 3 6 -0.001063298 0.000865441 -0.001507720 4 6 -0.000557910 0.000628984 -0.001085617 5 6 -0.001457427 0.001041792 -0.001958851 6 6 0.001177752 0.001971890 -0.000344479 7 1 -0.000045043 -0.000112594 0.000148598 8 1 0.000310108 0.000295970 0.000016597 9 1 -0.000123850 0.000140088 -0.000135971 10 6 0.000554454 -0.000883407 0.002300179 11 6 0.001705152 -0.001296725 0.001175208 12 1 -0.000082847 0.000052256 -0.000113268 13 1 0.000441594 0.000348615 0.000124115 14 1 0.000146309 -0.000154144 0.000132428 15 1 0.000288093 -0.000226133 0.000200675 16 1 0.000200210 -0.000181375 0.000538612 17 8 0.005239893 -0.002499812 -0.003022885 18 16 -0.004317440 -0.003846080 0.009586228 19 8 -0.000628917 0.000912211 -0.003089666 ------------------------------------------------------------------- Cartesian Forces: Max 0.009586228 RMS 0.001992852 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000998 at pt 33 Maximum DWI gradient std dev = 0.008718160 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30335 NET REACTION COORDINATE UP TO THIS POINT = 3.95979 # 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 -0.165998 -1.285096 1.575481 2 6 0 -0.413313 0.145598 1.244063 3 6 0 0.808416 0.821431 0.674630 4 6 0 1.456773 0.020754 -0.393072 5 6 0 0.714520 -1.282230 -0.664797 6 6 0 0.427411 -2.020864 0.621711 7 1 0 0.664835 2.651042 1.761895 8 1 0 -0.476764 -1.655611 2.545193 9 1 0 -0.884683 0.719329 2.060767 10 6 0 1.177212 2.058869 1.017960 11 6 0 2.486066 0.419347 -1.141650 12 1 0 1.160136 -1.907245 -1.463481 13 1 0 0.673639 -3.069849 0.690994 14 1 0 2.900759 -0.167848 -1.948982 15 1 0 2.988603 1.368119 -1.006066 16 1 0 2.012785 2.576751 0.568515 17 8 0 -1.753019 1.493152 -0.649140 18 16 0 -1.558833 0.102906 -0.268766 19 8 0 -0.570466 -0.889368 -1.217257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489258 0.000000 3 C 2.489672 1.507854 0.000000 4 C 2.865978 2.488578 1.483725 0.000000 5 C 2.407107 2.637128 2.495650 1.523989 0.000000 6 C 1.342820 2.405763 2.868205 2.501514 1.510998 7 H 4.027185 2.776293 2.133128 3.491341 4.621897 8 H 1.083605 2.222908 3.359528 3.896430 3.444214 9 H 2.183972 1.103795 2.190521 3.462911 3.740640 10 C 3.646525 2.498300 1.336091 2.494609 3.769443 11 C 4.161895 3.764699 2.505006 1.333675 2.502224 12 H 3.373573 3.744423 3.484380 2.225073 1.107752 13 H 2.161631 3.438961 3.893648 3.367540 2.243975 14 H 4.803653 4.612684 3.498559 2.131085 2.769588 15 H 4.863686 4.258013 2.806568 2.130178 3.508884 16 H 4.546970 3.500403 2.131412 2.786919 4.254208 17 O 3.896953 2.682337 2.960494 3.540663 3.713723 18 S 2.695883 1.898075 2.647667 3.019286 2.691389 19 O 2.849487 2.674686 2.899549 2.370085 1.452839 6 7 8 9 10 6 C 0.000000 7 H 4.814882 0.000000 8 H 2.156554 4.523723 0.000000 9 H 3.361715 2.494363 2.457927 0.000000 10 C 4.166945 1.080110 4.343437 2.670811 0.000000 11 C 3.647208 4.089977 5.164942 4.659121 3.010821 12 H 2.213103 5.605922 4.337307 4.847732 4.678451 13 H 1.079722 5.820266 2.600298 4.320014 5.163743 14 H 4.019898 5.168762 5.815386 5.585225 4.090431 15 H 4.549128 3.835022 5.810607 4.982845 2.802669 16 H 4.863569 1.801844 5.293203 3.751287 1.080918 17 O 4.326390 3.605526 4.663400 2.948967 3.418408 18 S 3.041137 3.944779 3.490218 2.502235 3.601028 19 O 2.378622 4.789135 3.840825 3.664980 4.091781 11 12 13 14 15 11 C 0.000000 12 H 2.697164 0.000000 13 H 4.337968 2.496015 0.000000 14 H 1.080996 2.508183 4.511225 0.000000 15 H 1.082172 3.778959 5.285322 1.804439 0.000000 16 H 2.793394 4.996223 5.804516 3.828722 2.211859 17 O 4.400621 4.551080 5.339065 5.109418 4.756681 18 S 4.150093 3.586202 3.996429 4.773300 4.777400 19 O 3.325784 2.022792 3.153366 3.620140 4.219932 16 17 18 19 16 H 0.000000 17 O 4.103432 0.000000 18 S 4.424636 1.454365 0.000000 19 O 4.677195 2.719851 1.691482 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3341537 1.1489914 0.9672723 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8374359766 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\Exo\E3x_exo_IRC1_vhp115.chk" B after Tr= 0.000610 0.000034 0.000463 Rot= 1.000000 -0.000042 0.000076 0.000034 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.301017956319E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.64D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.24D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=3.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.10D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.83D-07 Max=1.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=5.75D-08 Max=4.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=8.44D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.54D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000799044 0.001224983 -0.000272751 2 6 -0.000962515 0.000835351 -0.000817111 3 6 -0.000603805 0.000788464 -0.000940929 4 6 -0.000477454 0.000750815 -0.000990670 5 6 -0.001217893 0.001099263 -0.001508068 6 6 0.000866445 0.001596756 -0.000531262 7 1 0.000039608 -0.000116124 0.000192493 8 1 0.000239617 0.000154003 0.000011734 9 1 -0.000025022 0.000090288 -0.000036248 10 6 0.000680682 -0.000667988 0.001926876 11 6 0.001519854 -0.001053349 0.001156659 12 1 -0.000103815 0.000080731 -0.000119810 13 1 0.000263456 0.000240846 0.000015366 14 1 0.000153157 -0.000134827 0.000147968 15 1 0.000238901 -0.000187918 0.000182747 16 1 0.000123928 -0.000105897 0.000362728 17 8 0.003967609 -0.002394825 -0.003105910 18 16 -0.004172230 -0.003030669 0.005990356 19 8 -0.001329568 0.000830095 -0.001664165 ------------------------------------------------------------------- Cartesian Forces: Max 0.005990356 RMS 0.001484159 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000398 at pt 27 Maximum DWI gradient std dev = 0.008810573 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30356 NET REACTION COORDINATE UP TO THIS POINT = 4.26334 # 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 -0.160748 -1.279381 1.574406 2 6 0 -0.416905 0.149596 1.241181 3 6 0 0.805650 0.825045 0.670536 4 6 0 1.453689 0.024972 -0.397881 5 6 0 0.708059 -1.275914 -0.672470 6 6 0 0.431617 -2.012807 0.618391 7 1 0 0.669397 2.643994 1.775736 8 1 0 -0.461773 -1.648741 2.547498 9 1 0 -0.885104 0.723787 2.059930 10 6 0 1.181415 2.056050 1.028166 11 6 0 2.494454 0.414116 -1.135364 12 1 0 1.152815 -1.901098 -1.471733 13 1 0 0.688149 -3.059147 0.690055 14 1 0 2.910935 -0.176186 -1.939544 15 1 0 3.004819 1.357787 -0.993969 16 1 0 2.022026 2.573126 0.587534 17 8 0 -1.738879 1.484295 -0.662671 18 16 0 -1.566924 0.097053 -0.258207 19 8 0 -0.576946 -0.886647 -1.222249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489507 0.000000 3 C 2.485863 1.508810 0.000000 4 C 2.863155 2.490216 1.483774 0.000000 5 C 2.409001 2.638121 2.495439 1.524358 0.000000 6 C 1.342674 2.404962 2.862869 2.495993 1.511871 7 H 4.015289 2.772692 2.132746 3.492706 4.621783 8 H 1.083491 2.223173 3.353948 3.891731 3.446114 9 H 2.184744 1.104199 2.190736 3.463976 3.742056 10 C 3.636603 2.496912 1.335842 2.496602 3.770705 11 C 4.154622 3.767486 2.506430 1.333607 2.502335 12 H 3.375047 3.745567 3.484494 2.225630 1.107919 13 H 2.161081 3.438156 3.886017 3.358786 2.244280 14 H 4.795844 4.614939 3.499600 2.130905 2.769032 15 H 4.855102 4.261902 2.809044 2.130193 3.509252 16 H 4.536544 3.499877 2.131255 2.790545 4.257843 17 O 3.890104 2.674638 2.947318 3.520260 3.688679 18 S 2.688935 1.890362 2.649839 3.024699 2.689275 19 O 2.854600 2.677293 2.902429 2.373627 1.450870 6 7 8 9 10 6 C 0.000000 7 H 4.804350 0.000000 8 H 2.156883 4.505856 0.000000 9 H 3.361657 2.486852 2.458826 0.000000 10 C 4.157609 1.080139 4.328270 2.666451 0.000000 11 C 3.636057 4.096058 5.153459 4.661246 3.016767 12 H 2.213871 5.606925 4.338755 4.849308 4.680741 13 H 1.079709 5.805589 2.600319 4.319985 5.150036 14 H 4.007895 5.175057 5.803200 5.587098 4.096514 15 H 4.536736 3.844449 5.796418 4.985956 2.810944 16 H 4.853981 1.801791 5.275878 3.746920 1.080811 17 O 4.310672 3.618082 4.663915 2.952941 3.422565 18 S 3.035473 3.952843 3.484414 2.496285 3.611897 19 O 2.381888 4.796530 3.847733 3.668945 4.100691 11 12 13 14 15 11 C 0.000000 12 H 2.696916 0.000000 13 H 4.319543 2.496060 0.000000 14 H 1.081027 2.507021 4.490772 0.000000 15 H 1.082117 3.778691 5.264237 1.804439 0.000000 16 H 2.802301 5.001479 5.788975 3.838620 2.223530 17 O 4.392019 4.525193 5.325711 5.099841 4.756935 18 S 4.167101 3.586396 3.993263 4.790905 4.799128 19 O 3.336620 2.020749 3.158660 3.631057 4.233040 16 17 18 19 16 H 0.000000 17 O 4.110107 0.000000 18 S 4.441484 1.455198 0.000000 19 O 4.690416 2.698996 1.696201 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3383791 1.1464414 0.9687389 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9249287684 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\Exo\E3x_exo_IRC1_vhp115.chk" B after Tr= 0.000662 0.000002 0.000486 Rot= 1.000000 -0.000089 0.000065 0.000054 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.308123748405E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.60D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=6.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=3.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.74D-07 Max=1.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.82D-08 Max=4.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.05D-08 Max=8.23D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=1.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000957332 0.000793290 -0.000117678 2 6 -0.000386178 0.000546994 -0.000256562 3 6 -0.000314027 0.000693618 -0.000491676 4 6 -0.000392133 0.000773307 -0.000805027 5 6 -0.001018805 0.001031987 -0.001166175 6 6 0.000632729 0.001165375 -0.000610759 7 1 0.000089635 -0.000103091 0.000187878 8 1 0.000213325 0.000084435 0.000007423 9 1 0.000005469 0.000047458 0.000000805 10 6 0.000734824 -0.000484120 0.001559256 11 6 0.001231891 -0.000809367 0.001134566 12 1 -0.000098143 0.000094548 -0.000111786 13 1 0.000160843 0.000153216 -0.000043581 14 1 0.000126277 -0.000102827 0.000139984 15 1 0.000194287 -0.000164431 0.000174859 16 1 0.000092798 -0.000059132 0.000231903 17 8 0.002686228 -0.002113713 -0.002967195 18 16 -0.003307205 -0.001982760 0.003864228 19 8 -0.001609146 0.000435213 -0.000730464 ------------------------------------------------------------------- Cartesian Forces: Max 0.003864228 RMS 0.001112568 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000221 at pt 26 Maximum DWI gradient std dev = 0.009951878 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30406 NET REACTION COORDINATE UP TO THIS POINT = 4.56740 # 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 -0.153571 -1.274596 1.573543 2 6 0 -0.418603 0.153003 1.240018 3 6 0 0.803715 0.829001 0.667856 4 6 0 1.450114 0.030047 -0.402519 5 6 0 0.701236 -1.268794 -0.680210 6 6 0 0.435838 -2.005504 0.613868 7 1 0 0.678009 2.636749 1.792036 8 1 0 -0.444587 -1.643850 2.549623 9 1 0 -0.884277 0.726583 2.060860 10 6 0 1.187063 2.053552 1.038741 11 6 0 2.503167 0.409102 -1.127646 12 1 0 1.144664 -1.892827 -1.481323 13 1 0 0.700052 -3.049918 0.685536 14 1 0 2.921492 -0.184078 -1.928773 15 1 0 3.022158 1.346919 -0.979124 16 1 0 2.030840 2.570234 0.603897 17 8 0 -1.727167 1.474744 -0.678824 18 16 0 -1.574805 0.092276 -0.249134 19 8 0 -0.585933 -0.885419 -1.224722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489805 0.000000 3 C 2.482294 1.509438 0.000000 4 C 2.859846 2.491014 1.483867 0.000000 5 C 2.410421 2.638716 2.495702 1.524768 0.000000 6 C 1.342611 2.404430 2.858787 2.491037 1.512553 7 H 4.004732 2.770609 2.132495 3.493868 4.622316 8 H 1.083407 2.223605 3.348775 3.886768 3.447521 9 H 2.185435 1.104367 2.190951 3.464503 3.742839 10 C 3.627655 2.496150 1.335679 2.498200 3.772109 11 C 4.146024 3.769372 2.507645 1.333571 2.502496 12 H 3.376364 3.746321 3.484762 2.225885 1.108074 13 H 2.160786 3.437666 3.880344 3.351513 2.244475 14 H 4.786591 4.616394 3.500541 2.130787 2.768584 15 H 4.844966 4.264840 2.811098 2.130246 3.509698 16 H 4.527094 3.499632 2.131155 2.793325 4.260858 17 O 3.886930 2.672319 2.938689 3.501230 3.663896 18 S 2.685219 1.886283 2.653486 3.029445 2.686764 19 O 2.858090 2.679788 2.907268 2.378988 1.449231 6 7 8 9 10 6 C 0.000000 7 H 4.795543 0.000000 8 H 2.157102 4.489731 0.000000 9 H 3.361664 2.482285 2.459912 0.000000 10 C 4.149794 1.080142 4.314606 2.663836 0.000000 11 C 3.624506 4.100995 5.140639 4.662847 3.021520 12 H 2.214714 5.608004 4.340073 4.850255 4.682567 13 H 1.079698 5.793359 2.600393 4.320136 5.138808 14 H 3.995134 5.180222 5.789426 5.588412 4.101387 15 H 4.523871 3.852016 5.780577 4.988642 2.817567 16 H 4.845772 1.801735 5.260427 3.744288 1.080744 17 O 4.296715 3.638719 4.668351 2.962444 3.431877 18 S 3.031194 3.964327 3.482035 2.493040 3.623967 19 O 2.383069 4.806666 3.852385 3.671867 4.111488 11 12 13 14 15 11 C 0.000000 12 H 2.696200 0.000000 13 H 4.301589 2.496361 0.000000 14 H 1.081046 2.505425 4.470173 0.000000 15 H 1.082087 3.777981 5.243610 1.804416 0.000000 16 H 2.809240 5.005234 5.776138 3.846285 2.232749 17 O 4.385517 4.497994 5.312761 5.091570 4.760526 18 S 4.183541 3.585309 3.990235 4.807727 4.820693 19 O 3.350783 2.018832 3.160364 3.645490 4.249937 16 17 18 19 16 H 0.000000 17 O 4.119233 0.000000 18 S 4.457422 1.455700 0.000000 19 O 4.704560 2.677832 1.698684 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3422640 1.1432200 0.9696145 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9744150449 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\Exo\E3x_exo_IRC1_vhp115.chk" B after Tr= 0.000716 -0.000020 0.000493 Rot= 1.000000 -0.000126 0.000055 0.000066 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.313605655923E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.71D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.28D-03 Max=6.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.70D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.61D-05 Max=4.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.66D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.68D-07 Max=1.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.74D-08 Max=5.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.01D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-09 Max=1.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000923421 0.000505769 -0.000113658 2 6 -0.000131158 0.000360670 -0.000074934 3 6 -0.000147672 0.000582417 -0.000218203 4 6 -0.000302726 0.000680777 -0.000609600 5 6 -0.000806432 0.000846504 -0.000902145 6 6 0.000509144 0.000803023 -0.000584679 7 1 0.000105030 -0.000086345 0.000153545 8 1 0.000184178 0.000052295 -0.000004826 9 1 0.000012822 0.000020367 0.000013045 10 6 0.000711236 -0.000364011 0.001227121 11 6 0.000908718 -0.000591299 0.001064453 12 1 -0.000081377 0.000090965 -0.000095974 13 1 0.000107906 0.000098349 -0.000060574 14 1 0.000094313 -0.000069948 0.000120341 15 1 0.000142495 -0.000144863 0.000162895 16 1 0.000078169 -0.000039675 0.000154604 17 8 0.001619774 -0.001734513 -0.002606530 18 16 -0.002375497 -0.001049116 0.002575603 19 8 -0.001552343 0.000038636 -0.000200484 ------------------------------------------------------------------- Cartesian Forces: Max 0.002606530 RMS 0.000827173 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000154 at pt 25 Maximum DWI gradient std dev = 0.012711049 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30438 NET REACTION COORDINATE UP TO THIS POINT = 4.87179 # 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 -0.145172 -1.270516 1.572265 2 6 0 -0.419192 0.156061 1.239503 3 6 0 0.802437 0.833120 0.666263 4 6 0 1.446179 0.035432 -0.406803 5 6 0 0.694390 -1.261524 -0.688030 6 6 0 0.440552 -1.999033 0.608556 7 1 0 0.689485 2.629583 1.809474 8 1 0 -0.426080 -1.640058 2.551115 9 1 0 -0.882816 0.728005 2.062726 10 6 0 1.194035 2.051111 1.049569 11 6 0 2.511741 0.404453 -1.118647 12 1 0 1.136386 -1.883290 -1.491872 13 1 0 0.711142 -3.041863 0.679085 14 1 0 2.931958 -0.190924 -1.917161 15 1 0 3.039628 1.335884 -0.961628 16 1 0 2.040281 2.567190 0.618900 17 8 0 -1.718480 1.465014 -0.696807 18 16 0 -1.582083 0.088925 -0.241083 19 8 0 -0.596596 -0.886132 -1.225120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490282 0.000000 3 C 2.478727 1.509765 0.000000 4 C 2.855628 2.490880 1.483975 0.000000 5 C 2.411199 2.639127 2.496661 1.525244 0.000000 6 C 1.342589 2.404513 2.855763 2.486220 1.513106 7 H 3.995459 2.769899 2.132362 3.494866 4.623663 8 H 1.083336 2.224053 3.343431 3.880966 3.448303 9 H 2.186037 1.104429 2.191172 3.464455 3.743322 10 C 3.619378 2.495955 1.335581 2.499512 3.773917 11 C 4.135906 3.770005 2.508262 1.333537 2.502733 12 H 3.377398 3.746890 3.485391 2.225947 1.108204 13 H 2.160721 3.437796 3.876080 3.345023 2.244747 14 H 4.776017 4.616831 3.501086 2.130717 2.768331 15 H 4.832897 4.266193 2.812086 2.130278 3.510203 16 H 4.518086 3.499672 2.131080 2.795500 4.263630 17 O 3.886787 2.674099 2.934668 3.484663 3.640883 18 S 2.683472 1.883868 2.657638 3.033264 2.684363 19 O 2.859528 2.681791 2.913838 2.385760 1.447767 6 7 8 9 10 6 C 0.000000 7 H 4.788346 0.000000 8 H 2.157185 4.474857 0.000000 9 H 3.361941 2.480376 2.460661 0.000000 10 C 4.143175 1.080118 4.301644 2.662782 0.000000 11 C 3.612451 4.104353 5.126204 4.663565 3.024731 12 H 2.215712 5.609334 4.341221 4.850897 4.684203 13 H 1.079670 5.783039 2.600544 4.320541 5.129214 14 H 3.981910 5.183797 5.774244 5.588956 4.104703 15 H 4.510250 3.856921 5.762528 4.990171 2.821822 16 H 4.838351 1.801669 5.245696 3.743225 1.080715 17 O 4.285442 3.665509 4.675550 2.975994 3.446170 18 S 3.028615 3.977404 3.481680 2.490971 3.636315 19 O 2.382560 4.819026 3.854534 3.673866 4.124072 11 12 13 14 15 11 C 0.000000 12 H 2.695304 0.000000 13 H 4.283817 2.497233 0.000000 14 H 1.081055 2.503808 4.449760 0.000000 15 H 1.082074 3.777112 5.222878 1.804377 0.000000 16 H 2.814032 5.007910 5.764695 3.851478 2.238946 17 O 4.381496 4.471413 5.301706 5.085073 4.767222 18 S 4.198698 3.583877 3.988411 4.823289 4.840899 19 O 3.367299 2.017103 3.159644 3.662366 4.269532 16 17 18 19 16 H 0.000000 17 O 4.132090 0.000000 18 S 4.472459 1.455991 0.000000 19 O 4.720059 2.658125 1.700073 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3459305 1.1395878 0.9698721 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9917249304 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\Exo\E3x_exo_IRC1_vhp115.chk" B after Tr= 0.000764 -0.000033 0.000500 Rot= 1.000000 -0.000152 0.000050 0.000071 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.317756239022E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=4.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.60D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.65D-07 Max=1.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=5.65D-08 Max=5.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.79D-09 Max=7.68D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000758294 0.000324785 -0.000136481 2 6 -0.000026924 0.000243958 -0.000032737 3 6 -0.000048714 0.000460658 -0.000078448 4 6 -0.000197280 0.000535028 -0.000449614 5 6 -0.000589573 0.000622676 -0.000667949 6 6 0.000434268 0.000539005 -0.000480494 7 1 0.000097845 -0.000071698 0.000112153 8 1 0.000143360 0.000035821 -0.000016133 9 1 0.000013107 0.000006586 0.000013240 10 6 0.000625601 -0.000303074 0.000927201 11 6 0.000613068 -0.000408498 0.000912316 12 1 -0.000063335 0.000076312 -0.000074626 13 1 0.000079480 0.000066532 -0.000053993 14 1 0.000067236 -0.000042985 0.000095868 15 1 0.000089608 -0.000123488 0.000138427 16 1 0.000065705 -0.000033507 0.000108163 17 8 0.000842785 -0.001334623 -0.002068716 18 16 -0.001619002 -0.000394669 0.001680369 19 8 -0.001285528 -0.000198819 0.000071454 ------------------------------------------------------------------- Cartesian Forces: Max 0.002068716 RMS 0.000597374 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000113 at pt 24 Maximum DWI gradient std dev = 0.017042866 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30462 NET REACTION COORDINATE UP TO THIS POINT = 5.17640 # 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 -0.136250 -1.266802 1.570379 2 6 0 -0.419222 0.159019 1.238993 3 6 0 0.801706 0.837207 0.665318 4 6 0 1.442133 0.040817 -0.410842 5 6 0 0.687811 -1.254438 -0.695806 6 6 0 0.446100 -1.993114 0.602965 7 1 0 0.703122 2.622170 1.827603 8 1 0 -0.407414 -1.636730 2.551756 9 1 0 -0.881059 0.728651 2.064845 10 6 0 1.202324 2.048303 1.060763 11 6 0 2.520056 0.400196 -1.108798 12 1 0 1.128230 -1.873214 -1.502948 13 1 0 0.722762 -3.034392 0.672114 14 1 0 2.942395 -0.196665 -1.905076 15 1 0 3.056573 1.325020 -0.942244 16 1 0 2.051071 2.563294 0.633750 17 8 0 -1.712913 1.455390 -0.715743 18 16 0 -1.588854 0.086880 -0.233909 19 8 0 -0.608170 -0.888586 -1.223844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490924 0.000000 3 C 2.475025 1.509870 0.000000 4 C 2.850684 2.490095 1.484084 0.000000 5 C 2.411395 2.639475 2.498121 1.525743 0.000000 6 C 1.342591 2.405201 2.853254 2.481283 1.513563 7 H 3.986830 2.770060 2.132303 3.495734 4.625572 8 H 1.083272 2.224455 3.337811 3.874530 3.448525 9 H 2.186566 1.104448 2.191382 3.464010 3.743686 10 C 3.611289 2.496112 1.335525 2.500626 3.776024 11 C 4.124662 3.769569 2.508226 1.333497 2.503098 12 H 3.378163 3.747374 3.486313 2.225925 1.108301 13 H 2.160823 3.438510 3.872409 3.338742 2.245141 14 H 4.764666 4.616508 3.501195 2.130708 2.768459 15 H 4.819225 4.265971 2.811876 2.130254 3.510750 16 H 4.509022 3.499887 2.131029 2.797296 4.266295 17 O 3.888773 2.678658 2.934755 3.471066 3.620365 18 S 2.682904 1.882201 2.662024 3.036496 2.682477 19 O 2.858923 2.683047 2.921480 2.393430 1.446457 6 7 8 9 10 6 C 0.000000 7 H 4.781908 0.000000 8 H 2.157147 4.460484 0.000000 9 H 3.362506 2.480187 2.460986 0.000000 10 C 4.136968 1.080078 4.288798 2.662733 0.000000 11 C 3.599912 4.106199 5.110657 4.663420 3.026495 12 H 2.216878 5.610861 4.342206 4.851401 4.685766 13 H 1.079621 5.773407 2.600733 4.321161 5.120040 14 H 3.968500 5.185852 5.758330 5.588854 4.106572 15 H 4.495804 3.859194 5.742753 4.990309 2.823724 16 H 4.830914 1.801587 5.230975 3.743172 1.080707 17 O 4.276975 3.696919 4.684238 2.991956 3.464987 18 S 3.027833 3.991325 3.482322 2.489400 3.648840 19 O 2.380903 4.832828 3.854242 3.674969 4.137951 11 12 13 14 15 11 C 0.000000 12 H 2.694611 0.000000 13 H 4.265947 2.498726 0.000000 14 H 1.081051 2.502742 4.429601 0.000000 15 H 1.082076 3.776453 5.201662 1.804330 0.000000 16 H 2.816986 5.009961 5.753256 3.854539 2.242345 17 O 4.380178 4.446503 5.293090 5.080915 4.776641 18 S 4.212688 3.582593 3.988331 4.837914 4.859498 19 O 3.385262 2.015558 3.157612 3.680943 4.290652 16 17 18 19 16 H 0.000000 17 O 4.149236 0.000000 18 S 4.487149 1.456150 0.000000 19 O 4.736844 2.640615 1.700955 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3495718 1.1355690 0.9695362 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9823994111 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\Exo\E3x_exo_IRC1_vhp115.chk" B after Tr= 0.000807 -0.000043 0.000513 Rot= 1.000000 -0.000170 0.000049 0.000074 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.320726256176E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.92D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=6.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=4.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.60D-06 Max=3.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.64D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.56D-08 Max=5.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.62D-09 Max=7.30D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000527718 0.000211799 -0.000127447 2 6 0.000001809 0.000163638 -0.000037864 3 6 0.000011822 0.000344644 -0.000015445 4 6 -0.000079563 0.000383663 -0.000325019 5 6 -0.000384447 0.000409440 -0.000442085 6 6 0.000348279 0.000351596 -0.000333596 7 1 0.000079050 -0.000060131 0.000072040 8 1 0.000097220 0.000026643 -0.000021006 9 1 0.000009788 0.000001838 0.000007128 10 6 0.000493515 -0.000275815 0.000651257 11 6 0.000358518 -0.000262183 0.000683611 12 1 -0.000046103 0.000056332 -0.000049305 13 1 0.000058289 0.000047090 -0.000037710 14 1 0.000043416 -0.000023774 0.000069054 15 1 0.000042244 -0.000099951 0.000101285 16 1 0.000050954 -0.000031766 0.000075472 17 8 0.000331119 -0.000952064 -0.001421660 18 16 -0.001040406 -0.000030114 0.000978741 19 8 -0.000903223 -0.000260884 0.000172550 ------------------------------------------------------------------- Cartesian Forces: Max 0.001421660 RMS 0.000399403 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000082 at pt 24 Maximum DWI gradient std dev = 0.024202199 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30478 NET REACTION COORDINATE UP TO THIS POINT = 5.48118 # 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 -0.127377 -1.262941 1.568029 2 6 0 -0.419155 0.162206 1.237976 3 6 0 0.801512 0.841144 0.664663 4 6 0 1.438267 0.046131 -0.414842 5 6 0 0.681732 -1.247621 -0.703293 6 6 0 0.452562 -1.987274 0.597657 7 1 0 0.719071 2.613806 1.846834 8 1 0 -0.389491 -1.633081 2.551714 9 1 0 -0.879427 0.729362 2.066412 10 6 0 1.212347 2.044545 1.072825 11 6 0 2.528100 0.396284 -1.098781 12 1 0 1.120365 -1.863174 -1.513953 13 1 0 0.735604 -3.026833 0.665796 14 1 0 2.952771 -0.201607 -1.893024 15 1 0 3.072690 1.314531 -0.922271 16 1 0 2.064212 2.557702 0.649823 17 8 0 -1.710654 1.445928 -0.734785 18 16 0 -1.595389 0.085713 -0.227733 19 8 0 -0.619916 -0.892292 -1.221340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491682 0.000000 3 C 2.471048 1.509859 0.000000 4 C 2.845467 2.489036 1.484195 0.000000 5 C 2.411181 2.639714 2.499718 1.526218 0.000000 6 C 1.342612 2.406276 2.850650 2.476188 1.513961 7 H 3.977861 2.770670 2.132289 3.496481 4.627652 8 H 1.083210 2.224824 3.331852 3.867933 3.448357 9 H 2.187062 1.104456 2.191564 3.463399 3.743921 10 C 3.602715 2.496452 1.335498 2.501569 3.778161 11 C 4.112962 3.768493 2.507736 1.333460 2.503579 12 H 3.378720 3.747720 3.487316 2.225883 1.108366 13 H 2.161035 3.439597 3.868539 3.332359 2.245640 14 H 4.753170 4.615778 3.501000 2.130755 2.768975 15 H 4.804725 4.264681 2.810819 2.130179 3.511304 16 H 4.499275 3.500205 2.131009 2.798805 4.268800 17 O 3.892004 2.684716 2.938571 3.460852 3.602736 18 S 2.683037 1.880872 2.666868 3.039679 2.681272 19 O 2.856668 2.683377 2.929551 2.401498 1.445310 6 7 8 9 10 6 C 0.000000 7 H 4.775083 0.000000 8 H 2.157045 4.445426 0.000000 9 H 3.363264 2.480835 2.461035 0.000000 10 C 4.130209 1.080033 4.275269 2.663164 0.000000 11 C 3.587076 4.106901 5.094779 4.662685 3.027183 12 H 2.218166 5.612422 4.343070 4.851745 4.687232 13 H 1.079554 5.762980 2.600975 4.321927 5.109973 14 H 3.955142 5.186762 5.742432 5.588343 4.107375 15 H 4.480756 3.859479 5.722210 4.989377 2.823863 16 H 4.822546 1.801496 5.215410 3.743603 1.080710 17 O 4.271040 3.732595 4.693277 3.008507 3.488515 18 S 3.028638 4.006471 3.483356 2.487968 3.662220 19 O 2.378644 4.847609 3.851987 3.675109 4.152757 11 12 13 14 15 11 C 0.000000 12 H 2.694298 0.000000 13 H 4.247882 2.500689 0.000000 14 H 1.081037 2.502441 4.409681 0.000000 15 H 1.082087 3.776172 5.179901 1.804278 0.000000 16 H 2.818604 5.011678 5.740425 3.856085 2.243653 17 O 4.381926 4.424017 5.286908 5.079706 4.788820 18 S 4.225914 3.581598 3.989970 4.851959 4.876817 19 O 3.403741 2.014153 3.155151 3.700310 4.312175 16 17 18 19 16 H 0.000000 17 O 4.171666 0.000000 18 S 4.502612 1.456219 0.000000 19 O 4.754814 2.625589 1.701558 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3534091 1.1309734 0.9686492 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9491523349 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\Exo\E3x_exo_IRC1_vhp115.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) = -0.322593054469E-01 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.02D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.87D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=4.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.62D-06 Max=3.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=1.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.63D-07 Max=1.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.47D-08 Max=5.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-09 Max=7.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000279244 0.000136238 -0.000080061 2 6 -0.000000674 0.000103626 -0.000046632 3 6 0.000053353 0.000254276 0.000018971 4 6 0.000032454 0.000242117 -0.000215391 5 6 -0.000201033 0.000217631 -0.000224905 6 6 0.000219591 0.000206929 -0.000175175 7 1 0.000054434 -0.000050504 0.000033123 8 1 0.000052115 0.000021036 -0.000019706 9 1 0.000004491 0.000002391 -0.000000457 10 6 0.000323009 -0.000257482 0.000386651 11 6 0.000131511 -0.000143492 0.000406078 12 1 -0.000028725 0.000033907 -0.000022461 13 1 0.000034703 0.000033157 -0.000019672 14 1 0.000019842 -0.000010660 0.000040690 15 1 0.000002228 -0.000074474 0.000055927 16 1 0.000031588 -0.000031071 0.000048115 17 8 0.000027803 -0.000596383 -0.000742470 18 16 -0.000565864 0.000106236 0.000409579 19 8 -0.000470069 -0.000193480 0.000147795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000742470 RMS 0.000221259 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000060 at pt 46 Maximum DWI gradient std dev = 0.039985947 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30468 NET REACTION COORDINATE UP TO THIS POINT = 5.78586 # 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 -0.119706 -1.257755 1.565815 2 6 0 -0.419502 0.166555 1.235734 3 6 0 0.802404 0.844809 0.664317 4 6 0 1.435060 0.051343 -0.418878 5 6 0 0.676747 -1.241321 -0.709612 6 6 0 0.459210 -1.980821 0.593848 7 1 0 0.739617 2.603016 1.869133 8 1 0 -0.374155 -1.627287 2.551660 9 1 0 -0.878823 0.732098 2.065819 10 6 0 1.226209 2.038502 1.087508 11 6 0 2.535040 0.393182 -1.090575 12 1 0 1.113748 -1.854406 -1.523073 13 1 0 0.748810 -3.018486 0.662141 14 1 0 2.961600 -0.205604 -1.883111 15 1 0 3.086582 1.305535 -0.905328 16 1 0 2.083027 2.548159 0.670273 17 8 0 -1.713621 1.436410 -0.752769 18 16 0 -1.601752 0.084516 -0.223340 19 8 0 -0.630175 -0.896419 -1.218620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492478 0.000000 3 C 2.466528 1.509834 0.000000 4 C 2.840781 2.488054 1.484302 0.000000 5 C 2.410845 2.639744 2.501082 1.526612 0.000000 6 C 1.342642 2.407360 2.847268 2.471353 1.514328 7 H 3.966861 2.771478 2.132326 3.497094 4.629558 8 H 1.083139 2.225217 3.325299 3.862014 3.448080 9 H 2.187642 1.104471 2.191674 3.462831 3.743955 10 C 3.592433 2.496902 1.335516 2.502323 3.780052 11 C 4.102399 3.767279 2.507119 1.333413 2.503995 12 H 3.379146 3.747820 3.488176 2.225841 1.108405 13 H 2.161277 3.440705 3.863668 3.326168 2.246155 14 H 4.743053 4.614926 3.500698 2.130804 2.769542 15 H 4.791376 4.263102 2.809541 2.130060 3.511707 16 H 4.487650 3.500633 2.131063 2.800035 4.271049 17 O 3.895500 2.690988 2.947627 3.456021 3.589703 18 S 2.683138 1.879719 2.673191 3.043281 2.680646 19 O 2.853808 2.682937 2.937620 2.408949 1.444331 6 7 8 9 10 6 C 0.000000 7 H 4.766187 0.000000 8 H 2.156968 4.427391 0.000000 9 H 3.364069 2.481606 2.461184 0.000000 10 C 4.121523 1.079992 4.259450 2.663634 0.000000 11 C 3.575226 4.106919 5.080511 4.661776 3.027238 12 H 2.219404 5.613880 4.343833 4.851854 4.688552 13 H 1.079482 5.749626 2.601301 4.322775 5.097252 14 H 3.943181 5.186992 5.728493 5.587681 4.107575 15 H 4.466626 3.858670 5.703412 4.988084 2.823052 16 H 4.811890 1.801395 5.197279 3.744086 1.080728 17 O 4.267557 3.775409 4.701028 3.022810 3.520189 18 S 3.030013 4.025331 3.483947 2.486410 3.678824 19 O 2.376495 4.863804 3.848990 3.674430 4.168711 11 12 13 14 15 11 C 0.000000 12 H 2.694212 0.000000 13 H 4.231089 2.502684 0.000000 14 H 1.081023 2.502545 4.391703 0.000000 15 H 1.082082 3.776097 5.159389 1.804223 0.000000 16 H 2.819366 5.013267 5.724311 3.856795 2.243603 17 O 4.387888 4.406456 5.283147 5.082477 4.804409 18 S 4.237974 3.580875 3.992223 4.864483 4.892491 19 O 3.420241 2.012883 3.153099 3.717475 4.331401 16 17 18 19 16 H 0.000000 17 O 4.204232 0.000000 18 S 4.521689 1.456169 0.000000 19 O 4.774358 2.613994 1.701993 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3575815 1.1251519 0.9672752 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8826924880 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\Exo\E3x_exo_IRC1_vhp115.chk" B after Tr= 0.000901 -0.000049 0.000588 Rot= 1.000000 -0.000182 0.000045 0.000106 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323432466569E-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=9.12D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=4.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.62D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.97D-07 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.63D-07 Max=1.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.49D-08 Max=5.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.35D-09 Max=6.94D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049375 0.000064670 -0.000012901 2 6 -0.000000950 0.000053189 -0.000031085 3 6 0.000095310 0.000226715 0.000066646 4 6 0.000092791 0.000109434 -0.000091063 5 6 -0.000048970 0.000050758 -0.000033382 6 6 0.000051663 0.000073067 -0.000035023 7 1 0.000025920 -0.000043628 -0.000007636 8 1 0.000012110 0.000014223 -0.000013336 9 1 -0.000000393 0.000004355 -0.000004241 10 6 0.000102499 -0.000250681 0.000107435 11 6 -0.000052065 -0.000032434 0.000111704 12 1 -0.000009900 0.000010525 0.000000128 13 1 0.000006596 0.000019055 -0.000004856 14 1 -0.000001675 -0.000000315 0.000011036 15 1 -0.000023776 -0.000040702 0.000010256 16 1 -0.000000045 -0.000034193 0.000021467 17 8 -0.000087550 -0.000265411 -0.000145930 18 16 -0.000145313 0.000099717 0.000005228 19 8 -0.000065628 -0.000058345 0.000045553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265411 RMS 0.000080463 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000067 at pt 15 Maximum DWI gradient std dev = 0.104139940 at pt 149 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30111 NET REACTION COORDINATE UP TO THIS POINT = 6.08697 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001277 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 -0.170794 -1.276439 1.605029 2 6 0 -0.209403 0.097442 1.488568 3 6 0 0.824865 0.801730 0.699040 4 6 0 1.468633 -0.004028 -0.372260 5 6 0 0.975083 -1.399582 -0.506173 6 6 0 0.445429 -2.054497 0.590842 7 1 0 0.696914 2.654493 1.752241 8 1 0 -0.711696 -1.783946 2.404520 9 1 0 -0.767128 0.703095 2.203763 10 6 0 1.165007 2.070047 0.973816 11 6 0 2.452091 0.448725 -1.162582 12 1 0 1.259340 -1.943622 -1.408363 13 1 0 0.362696 -3.136137 0.613852 14 1 0 2.910249 -0.143285 -1.941912 15 1 0 2.866991 1.444446 -1.087550 16 1 0 1.926265 2.615566 0.436401 17 8 0 -1.837372 1.514466 -0.615209 18 16 0 -1.575593 0.126707 -0.427541 19 8 0 -0.766358 -0.805845 -1.205507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379348 0.000000 3 C 2.476073 1.479557 0.000000 4 C 2.866430 2.507745 1.487067 0.000000 5 C 2.405280 2.760993 2.514136 1.486303 0.000000 6 C 1.419042 2.421892 2.883351 2.485746 1.383073 7 H 4.028252 2.725701 2.135026 3.489526 4.649015 8 H 1.090562 2.151950 3.457659 3.953789 3.386014 9 H 2.152360 1.090586 2.192798 3.483468 3.847117 10 C 3.658109 2.458687 1.341576 2.491164 3.776872 11 C 4.185139 3.773003 2.497621 1.340441 2.455334 12 H 3.401610 3.836060 3.488104 2.208922 1.091205 13 H 2.173826 3.398302 3.965811 3.464912 2.155249 14 H 4.832975 4.643099 3.495211 2.135756 2.717442 15 H 4.886853 4.232612 2.788416 2.136614 3.464940 16 H 4.572860 3.465412 2.138237 2.779502 4.232565 17 O 3.936507 3.013987 3.053318 3.646165 4.051354 18 S 2.841411 2.353467 2.736246 3.047534 2.973498 19 O 2.911231 2.895542 2.956956 2.516426 1.968301 6 7 8 9 10 6 C 0.000000 7 H 4.856612 0.000000 8 H 2.168309 4.702063 0.000000 9 H 3.417035 2.480977 2.495747 0.000000 10 C 4.204322 1.080108 4.519092 2.667297 0.000000 11 C 3.656133 4.054905 5.264844 4.664800 2.974805 12 H 2.161381 5.607887 4.295178 4.915195 4.668320 13 H 1.085043 5.910924 2.487816 4.306277 5.279927 14 H 4.017824 5.135482 5.890816 5.605897 4.055388 15 H 4.574228 3.773309 5.951812 4.958746 2.745424 16 H 4.901654 1.801181 5.494364 3.746395 1.079777 17 O 4.404911 3.650629 4.611446 3.122555 3.442085 18 S 3.143133 4.038000 3.523845 2.812401 3.640228 19 O 2.500886 4.781567 3.740584 3.728273 4.092722 11 12 13 14 15 11 C 0.000000 12 H 2.684471 0.000000 13 H 4.513593 2.513050 0.000000 14 H 1.080620 2.500276 4.688189 0.000000 15 H 1.081311 3.763836 5.490720 1.803523 0.000000 16 H 2.743800 4.963278 5.963080 3.773043 2.139839 17 O 4.453641 4.709256 5.289518 5.200787 4.728535 18 S 4.106850 3.644876 3.935431 4.742256 4.680662 19 O 3.454592 2.332197 3.164663 3.807718 4.275389 16 17 18 19 16 H 0.000000 17 O 4.059959 0.000000 18 S 4.382217 1.424648 0.000000 19 O 4.653185 2.622854 1.459364 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2930709 1.0958527 0.9334204 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.2217463962 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\Exo\E3x_exo_IRC1_vhp115.chk" B after Tr= -0.010004 -0.000681 -0.005708 Rot= 1.000000 0.000136 -0.000190 0.000393 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.917650512042E-02 A.U. after 19 cycles NFock= 18 Conv=0.45D-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=9.14D-06 Max=9.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.36D-06 Max=2.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.96D-07 Max=6.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.53D-07 Max=1.56D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.41D-08 Max=2.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000117776 -0.000060839 0.000394215 2 6 0.002212169 0.000028379 0.002516090 3 6 0.000184766 -0.000198785 0.000164687 4 6 0.000420270 -0.000421840 0.000258759 5 6 0.004097310 -0.001288246 0.001780449 6 6 0.000352287 -0.000389879 0.000038325 7 1 0.000015114 -0.000008736 0.000004663 8 1 -0.000106782 -0.000003900 -0.000158135 9 1 0.000142854 0.000001270 0.000144880 10 6 -0.000131362 -0.000054127 -0.000196934 11 6 -0.000222024 0.000199389 -0.000054646 12 1 0.000371244 -0.000111851 0.000153552 13 1 -0.000175484 0.000069360 -0.000054805 14 1 0.000031462 0.000006590 0.000038227 15 1 -0.000115306 0.000046908 -0.000090350 16 1 -0.000055407 0.000014834 -0.000063754 17 8 -0.000602303 0.000223077 0.000125852 18 16 -0.002284324 0.001006665 -0.002723759 19 8 -0.004016708 0.000941734 -0.002277316 ------------------------------------------------------------------- Cartesian Forces: Max 0.004097310 RMS 0.001112737 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 = 0.000006865 at pt 23 Maximum DWI gradient std dev = 0.040863365 at pt 21 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 = 0.30501 NET REACTION COORDINATE UP TO THIS POINT = 0.30501 # 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 -0.171783 -1.274164 1.607667 2 6 0 -0.196130 0.095186 1.503632 3 6 0 0.826357 0.800403 0.700026 4 6 0 1.470917 -0.006301 -0.370299 5 6 0 0.998651 -1.408641 -0.493583 6 6 0 0.448654 -2.055946 0.588699 7 1 0 0.697755 2.654189 1.752121 8 1 0 -0.722048 -1.786802 2.397276 9 1 0 -0.758099 0.703466 2.213355 10 6 0 1.164331 2.069984 0.972507 11 6 0 2.451042 0.450176 -1.163204 12 1 0 1.281157 -1.949523 -1.397783 13 1 0 0.349859 -3.136640 0.610475 14 1 0 2.912428 -0.142594 -1.940047 15 1 0 2.859275 1.448810 -1.093721 16 1 0 1.922416 2.616829 0.431658 17 8 0 -1.840163 1.515769 -0.614671 18 16 0 -1.580245 0.128247 -0.434142 19 8 0 -0.785067 -0.800517 -1.214756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373512 0.000000 3 C 2.474656 1.479389 0.000000 4 C 2.866756 2.510172 1.487221 0.000000 5 C 2.408994 2.770896 2.516796 1.484854 0.000000 6 C 1.426332 2.424917 2.883363 2.483091 1.375803 7 H 4.026030 2.721998 2.135407 3.490080 4.651915 8 H 1.090446 2.148737 3.460035 3.954586 3.385391 9 H 2.149800 1.090650 2.193185 3.485333 3.856770 10 C 3.656768 2.456171 1.341756 2.491602 3.778585 11 C 4.186919 3.774328 2.496776 1.340789 2.452149 12 H 3.405859 3.844662 3.488515 2.206319 1.090844 13 H 2.176079 3.397136 3.966784 3.466656 2.150779 14 H 4.835192 4.645277 3.494413 2.135565 2.712504 15 H 4.888702 4.232499 2.787601 2.137342 3.462242 16 H 4.572581 3.463531 2.138404 2.779892 4.232473 17 O 3.937766 3.034486 3.057859 3.652350 4.077462 18 S 2.849474 2.381561 2.744060 3.054794 3.002709 19 O 2.926863 2.922116 2.970862 2.536404 2.017809 6 7 8 9 10 6 C 0.000000 7 H 4.858084 0.000000 8 H 2.171159 4.706853 0.000000 9 H 3.422004 2.477412 2.497310 0.000000 10 C 4.205092 1.080180 4.523626 2.665110 0.000000 11 C 3.655047 4.053493 5.267788 4.665178 2.973325 12 H 2.156501 5.608602 4.294389 4.923132 4.667800 13 H 1.085418 5.912536 2.482681 4.306182 5.282363 14 H 4.015676 5.134089 5.892810 5.607078 4.053925 15 H 4.574380 3.771462 5.956687 4.957589 2.743718 16 H 4.902190 1.801337 5.499892 3.744404 1.079930 17 O 4.409528 3.652223 4.607491 3.135033 3.442858 18 S 3.151720 4.043441 3.524321 2.831261 3.644407 19 O 2.520044 4.789166 3.744796 3.743612 4.101713 11 12 13 14 15 11 C 0.000000 12 H 2.679966 0.000000 13 H 4.519530 2.511904 0.000000 14 H 1.080619 2.494011 4.694276 0.000000 15 H 1.081088 3.759200 5.497982 1.803235 0.000000 16 H 2.741790 4.960810 5.967186 3.770878 2.137465 17 O 4.455425 4.729075 5.286027 5.205181 4.724266 18 S 4.109312 3.665154 3.933956 4.746074 4.678491 19 O 3.469768 2.371285 3.174428 3.824968 4.284315 16 17 18 19 16 H 0.000000 17 O 4.057603 0.000000 18 S 4.383068 1.423153 0.000000 19 O 4.660408 2.615054 1.450610 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2900100 1.0893903 0.9297641 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.8259077884 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\Exo\E3x_exo_IRC1_vhp115.chk" B after Tr= -0.000010 -0.000032 -0.000003 Rot= 1.000000 0.000009 0.000028 -0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.827797455787E-02 A.U. after 15 cycles NFock= 14 Conv=0.74D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.95D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.20D-05 Max=9.30D-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=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.10D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.07D-07 Max=5.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.34D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.38D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.08D-09 Max=4.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000165879 0.000109338 0.000587440 2 6 0.003548104 -0.000279214 0.003937142 3 6 0.000456023 -0.000385570 0.000372384 4 6 0.000789365 -0.000663499 0.000567394 5 6 0.006249150 -0.002119308 0.003074443 6 6 0.000615498 -0.000482742 -0.000072363 7 1 0.000022019 -0.000009506 -0.000003492 8 1 -0.000193654 -0.000033289 -0.000194145 9 1 0.000244720 0.000004188 0.000249985 10 6 -0.000190555 -0.000031935 -0.000382535 11 6 -0.000336359 0.000402330 -0.000156522 12 1 0.000584798 -0.000175789 0.000251409 13 1 -0.000263840 0.000050179 -0.000076373 14 1 0.000051861 0.000020640 0.000049596 15 1 -0.000196763 0.000087408 -0.000151455 16 1 -0.000101468 0.000028968 -0.000113715 17 8 -0.001040169 0.000502533 0.000229101 18 16 -0.003618837 0.001436396 -0.004568096 19 8 -0.006454014 0.001538870 -0.003600198 ------------------------------------------------------------------- Cartesian Forces: Max 0.006454014 RMS 0.001775757 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 = 0.000005547 at pt 14 Maximum DWI gradient std dev = 0.025515038 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30499 NET REACTION COORDINATE UP TO THIS POINT = 0.61000 # 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 -0.172640 -1.272640 1.610177 2 6 0 -0.182686 0.093060 1.518418 3 6 0 0.828485 0.798818 0.701572 4 6 0 1.473977 -0.008754 -0.367785 5 6 0 1.021640 -1.417112 -0.481185 6 6 0 0.451505 -2.057503 0.587365 7 1 0 0.698601 2.653997 1.751712 8 1 0 -0.731699 -1.789416 2.390717 9 1 0 -0.746975 0.703452 2.224567 10 6 0 1.163645 2.069999 0.970939 11 6 0 2.449887 0.451876 -1.163991 12 1 0 1.305985 -1.956391 -1.385510 13 1 0 0.338303 -3.137179 0.607451 14 1 0 2.914742 -0.141515 -1.938291 15 1 0 2.850527 1.453783 -1.100659 16 1 0 1.917866 2.618428 0.426062 17 8 0 -1.843249 1.517499 -0.613991 18 16 0 -1.585323 0.130078 -0.440819 19 8 0 -0.803462 -0.796026 -1.224816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368817 0.000000 3 C 2.473611 1.479120 0.000000 4 C 2.867244 2.512501 1.487400 0.000000 5 C 2.412669 2.780186 2.519240 1.483557 0.000000 6 C 1.432379 2.427752 2.883353 2.480954 1.370020 7 H 4.024620 2.718361 2.135732 3.490519 4.654472 8 H 1.090343 2.146168 3.462129 3.955389 3.385355 9 H 2.147622 1.090709 2.193327 3.487142 3.865991 10 C 3.656161 2.453696 1.341936 2.491928 3.780050 11 C 4.188987 3.775514 2.495924 1.341090 2.449333 12 H 3.409983 3.853464 3.489282 2.203922 1.090631 13 H 2.177849 3.396430 3.967519 3.468124 2.147255 14 H 4.837664 4.647356 3.493647 2.135396 2.708162 15 H 4.890966 4.232199 2.786695 2.137991 3.459857 16 H 4.573046 3.461653 2.138607 2.780165 4.232246 17 O 3.939890 3.055104 3.063556 3.659789 4.103312 18 S 2.858299 2.409848 2.752951 3.063319 3.031778 19 O 2.943175 2.949774 2.986260 2.557544 2.066333 6 7 8 9 10 6 C 0.000000 7 H 4.859526 0.000000 8 H 2.173458 4.711476 0.000000 9 H 3.426319 2.473440 2.498446 0.000000 10 C 4.206013 1.080243 4.528044 2.662611 0.000000 11 C 3.654827 4.051871 5.270847 4.665355 2.971644 12 H 2.152346 5.609523 4.294173 4.931740 4.667433 13 H 1.085780 5.914124 2.478186 4.306198 5.284696 14 H 4.014659 5.132474 5.895118 5.608166 4.052253 15 H 4.575353 3.769260 5.961576 4.956021 2.741680 16 H 4.903118 1.801449 5.505375 3.742075 1.080053 17 O 4.414725 3.653653 4.604291 3.149904 3.443642 18 S 3.160908 4.048909 3.525723 2.852344 3.648722 19 O 2.539738 4.797767 3.750206 3.761631 4.111563 11 12 13 14 15 11 C 0.000000 12 H 2.675319 0.000000 13 H 4.525274 2.510490 0.000000 14 H 1.080622 2.487457 4.700302 0.000000 15 H 1.080898 3.754469 5.505073 1.802977 0.000000 16 H 2.739573 4.958343 5.971175 3.768450 2.134744 17 O 4.457473 4.751929 5.283665 5.210046 4.719369 18 S 4.112110 3.688557 3.933722 4.750449 4.675932 19 O 3.485002 2.412889 3.184623 3.842197 4.292865 16 17 18 19 16 H 0.000000 17 O 4.054595 0.000000 18 S 4.383571 1.421778 0.000000 19 O 4.667925 2.608958 1.443477 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2866741 1.0826333 0.9258227 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.4040624706 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\Exo\E3x_exo_IRC1_vhp115.chk" B after Tr= 0.000048 -0.000031 0.000023 Rot= 1.000000 0.000018 0.000020 -0.000019 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.707687057275E-02 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.43D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.71D-05 Max=9.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.82D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.05D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.20D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.16D-07 Max=1.01D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.28D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=3.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000177401 0.000042146 0.000679601 2 6 0.004267992 -0.000446336 0.004577834 3 6 0.000786946 -0.000549200 0.000632482 4 6 0.001188610 -0.000827733 0.000880196 5 6 0.007168418 -0.002410001 0.003707537 6 6 0.000675736 -0.000561579 0.000026572 7 1 0.000024594 -0.000005979 -0.000015753 8 1 -0.000219745 -0.000042568 -0.000192849 9 1 0.000344276 -0.000005231 0.000337249 10 6 -0.000225242 0.000003896 -0.000553222 11 6 -0.000419159 0.000576843 -0.000254668 12 1 0.000750891 -0.000221202 0.000349300 13 1 -0.000276211 0.000037307 -0.000078495 14 1 0.000063817 0.000037796 0.000051160 15 1 -0.000261765 0.000120965 -0.000199440 16 1 -0.000141366 0.000043393 -0.000159338 17 8 -0.001373975 0.000814246 0.000333164 18 16 -0.004608740 0.001857280 -0.005563455 19 8 -0.007567676 0.001535957 -0.004557874 ------------------------------------------------------------------- Cartesian Forces: Max 0.007567676 RMS 0.002122261 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 = 0.000003914 at pt 67 Maximum DWI gradient std dev = 0.014400684 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30502 NET REACTION COORDINATE UP TO THIS POINT = 0.91502 # 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 -0.173374 -1.271842 1.612577 2 6 0 -0.169109 0.090934 1.532806 3 6 0 0.831397 0.796939 0.703774 4 6 0 1.477917 -0.011381 -0.364630 5 6 0 1.043809 -1.424950 -0.468933 6 6 0 0.453987 -2.059161 0.586798 7 1 0 0.699357 2.654019 1.750846 8 1 0 -0.740507 -1.791782 2.385010 9 1 0 -0.733671 0.702974 2.237376 10 6 0 1.162938 2.070120 0.969055 11 6 0 2.448614 0.453860 -1.164973 12 1 0 1.333578 -1.964111 -1.371470 13 1 0 0.328268 -3.137809 0.604870 14 1 0 2.917064 -0.139918 -1.936807 15 1 0 2.840705 1.459384 -1.108354 16 1 0 1.912558 2.620378 0.419498 17 8 0 -1.846664 1.519692 -0.613141 18 16 0 -1.590817 0.132186 -0.447619 19 8 0 -0.821479 -0.792385 -1.235613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365116 0.000000 3 C 2.472922 1.478766 0.000000 4 C 2.867904 2.514643 1.487567 0.000000 5 C 2.416125 2.788554 2.521339 1.482399 0.000000 6 C 1.437245 2.430245 2.883301 2.479325 1.365533 7 H 4.024073 2.714992 2.136011 3.490810 4.656614 8 H 1.090243 2.144147 3.463944 3.956230 3.385755 9 H 2.145742 1.090753 2.193218 3.488819 3.874481 10 C 3.656304 2.451396 1.342119 2.492102 3.781206 11 C 4.191378 3.776533 2.495057 1.341361 2.447014 12 H 3.413894 3.862136 3.490303 2.201753 1.090520 13 H 2.179208 3.396061 3.968017 3.469319 2.144513 14 H 4.840474 4.649299 3.492904 2.135277 2.704634 15 H 4.893642 4.231709 2.785671 2.138566 3.457900 16 H 4.574268 3.459896 2.138844 2.780274 4.231868 17 O 3.942890 3.075813 3.070610 3.668621 4.128746 18 S 2.867899 2.438245 2.763101 3.073212 3.060454 19 O 2.960085 2.978252 3.003194 2.579885 2.113584 6 7 8 9 10 6 C 0.000000 7 H 4.860996 0.000000 8 H 2.175287 4.715986 0.000000 9 H 3.429917 2.469182 2.499130 0.000000 10 C 4.207100 1.080297 4.532363 2.659859 0.000000 11 C 3.655477 4.050012 5.274067 4.665295 2.969736 12 H 2.148843 5.610546 4.294492 4.940711 4.667140 13 H 1.086100 5.915762 2.474463 4.306322 5.286949 14 H 4.014826 5.130604 5.897846 5.609113 4.050342 15 H 4.577130 3.766637 5.966469 4.954012 2.739258 16 H 4.904437 1.801520 5.510820 3.739471 1.080151 17 O 4.420525 3.654772 4.601995 3.167212 3.444418 18 S 3.170685 4.054355 3.528238 2.875708 3.653180 19 O 2.559828 4.807243 3.756896 3.782257 4.122185 11 12 13 14 15 11 C 0.000000 12 H 2.670680 0.000000 13 H 4.530816 2.508811 0.000000 14 H 1.080624 2.480870 4.706308 0.000000 15 H 1.080749 3.749797 5.511956 1.802757 0.000000 16 H 2.737097 4.955837 5.975036 3.765693 2.131595 17 O 4.459812 4.777644 5.282632 5.215315 4.713842 18 S 4.115225 3.714841 3.934906 4.755283 4.672945 19 O 3.500233 2.456760 3.195357 3.859287 4.300960 16 17 18 19 16 H 0.000000 17 O 4.050876 0.000000 18 S 4.383678 1.420574 0.000000 19 O 4.675607 2.604645 1.437932 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2830879 1.0756174 0.9216044 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.9583510152 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\Exo\E3x_exo_IRC1_vhp115.chk" B after Tr= 0.000105 -0.000028 0.000048 Rot= 1.000000 0.000029 0.000011 -0.000033 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.573545131709E-02 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=3.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.30D-05 Max=8.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.76D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.48D-07 Max=3.94D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.04D-07 Max=8.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.17D-08 Max=1.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.65D-09 Max=3.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000163846 -0.000073361 0.000700528 2 6 0.004551492 -0.000576814 0.004710115 3 6 0.001108450 -0.000673095 0.000885617 4 6 0.001540483 -0.000916794 0.001148133 5 6 0.007278131 -0.002407400 0.003956014 6 6 0.000654728 -0.000594028 0.000161443 7 1 0.000021593 0.000001505 -0.000031953 8 1 -0.000215695 -0.000043661 -0.000171716 9 1 0.000418606 -0.000019076 0.000395219 10 6 -0.000242927 0.000042699 -0.000694327 11 6 -0.000479411 0.000707920 -0.000338691 12 1 0.000847640 -0.000243869 0.000425703 13 1 -0.000251021 0.000023767 -0.000070053 14 1 0.000064617 0.000056173 0.000042744 15 1 -0.000305966 0.000139767 -0.000228730 16 1 -0.000170756 0.000053003 -0.000193701 17 8 -0.001597951 0.001058999 0.000427736 18 16 -0.005165433 0.002128871 -0.006062283 19 8 -0.007892735 0.001335395 -0.005061797 ------------------------------------------------------------------- Cartesian Forces: Max 0.007892735 RMS 0.002257829 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 = 0.000002580 at pt 45 Maximum DWI gradient std dev = 0.009817107 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 1.22006 # 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 -0.173992 -1.271638 1.614877 2 6 0 -0.155478 0.088708 1.546728 3 6 0 0.835110 0.794784 0.706634 4 6 0 1.482704 -0.014148 -0.360844 5 6 0 1.065051 -1.432190 -0.456772 6 6 0 0.456180 -2.060890 0.586863 7 1 0 0.699908 2.654338 1.749406 8 1 0 -0.748503 -1.793926 2.380111 9 1 0 -0.718518 0.702020 2.251463 10 6 0 1.162204 2.070348 0.966861 11 6 0 2.447209 0.456096 -1.166151 12 1 0 1.363213 -1.972425 -1.355879 13 1 0 0.319715 -3.138551 0.602734 14 1 0 2.919190 -0.137760 -1.935767 15 1 0 2.829982 1.465455 -1.116624 16 1 0 1.906597 2.622590 0.412057 17 8 0 -1.850386 1.522268 -0.612112 18 16 0 -1.596630 0.134514 -0.454590 19 8 0 -0.839154 -0.789436 -1.246918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362178 0.000000 3 C 2.472507 1.478366 0.000000 4 C 2.868693 2.516555 1.487702 0.000000 5 C 2.419242 2.795860 2.523053 1.481378 0.000000 6 C 1.441127 2.432331 2.883193 2.478115 1.362042 7 H 4.024312 2.712051 2.136257 3.490951 4.658353 8 H 1.090152 2.142549 3.465512 3.957111 3.386404 9 H 2.144080 1.090788 2.192912 3.490333 3.882075 10 C 3.657078 2.449374 1.342302 2.492116 3.782056 11 C 4.194029 3.777388 2.494172 1.341610 2.445241 12 H 3.417527 3.870377 3.491460 2.199823 1.090480 13 H 2.180262 3.395899 3.968318 3.470291 2.142369 14 H 4.843606 4.651090 3.492178 2.135217 2.702000 15 H 4.896594 4.231057 2.784526 2.139062 3.456405 16 H 4.576094 3.458351 2.139097 2.780188 4.231347 17 O 3.946604 3.096514 3.078996 3.678749 4.153640 18 S 2.878169 2.466636 2.774483 3.084345 3.088545 19 O 2.977386 3.007159 3.021470 2.603310 2.159504 6 7 8 9 10 6 C 0.000000 7 H 4.862538 0.000000 8 H 2.176757 4.720459 0.000000 9 H 3.432853 2.464861 2.499439 0.000000 10 C 4.208325 1.080341 4.536595 2.656999 0.000000 11 C 3.656839 4.047937 5.277419 4.665018 2.967623 12 H 2.145875 5.611568 4.295210 4.949664 4.666855 13 H 1.086383 5.917513 2.471472 4.306532 5.289140 14 H 4.016030 5.128500 5.900988 5.609906 4.048208 15 H 4.579510 3.763612 5.971287 4.951636 2.736473 16 H 4.906042 1.801557 5.516195 3.736741 1.080231 17 O 4.426828 3.655455 4.600509 3.186534 3.445177 18 S 3.180951 4.059704 3.531817 2.901012 3.657751 19 O 2.580162 4.817286 3.764645 3.804953 4.133354 11 12 13 14 15 11 C 0.000000 12 H 2.666226 0.000000 13 H 4.536152 2.506971 0.000000 14 H 1.080620 2.474536 4.712324 0.000000 15 H 1.080636 3.745354 5.518560 1.802569 0.000000 16 H 2.734354 4.953284 5.978737 3.762599 2.128018 17 O 4.462398 4.805547 5.282842 5.220786 4.707823 18 S 4.118539 3.743285 3.937419 4.760319 4.669537 19 O 3.515402 2.502349 3.206638 3.876124 4.308604 16 17 18 19 16 H 0.000000 17 O 4.046548 0.000000 18 S 4.383400 1.419530 0.000000 19 O 4.683296 2.601835 1.433610 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2793437 1.0684220 0.9171639 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4963514707 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\Exo\E3x_exo_IRC1_vhp115.chk" B after Tr= 0.000149 -0.000024 0.000067 Rot= 1.000000 0.000038 0.000002 -0.000045 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.435639375462E-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=7.97D-05 Max=8.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.50D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-06 Max=7.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=9.92D-08 Max=8.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.42D-09 Max=3.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000135716 -0.000184669 0.000682679 2 6 0.004556955 -0.000674632 0.004553767 3 6 0.001380987 -0.000753307 0.001099743 4 6 0.001811507 -0.000948949 0.001350970 5 6 0.006953681 -0.002259188 0.003971163 6 6 0.000606826 -0.000596566 0.000285247 7 1 0.000013854 0.000011053 -0.000049793 8 1 -0.000197694 -0.000040792 -0.000145079 9 1 0.000463734 -0.000033780 0.000423210 10 6 -0.000251483 0.000076122 -0.000797414 11 6 -0.000524560 0.000787546 -0.000402199 12 1 0.000881860 -0.000246415 0.000476940 13 1 -0.000211780 0.000012071 -0.000057671 14 1 0.000055696 0.000072497 0.000027253 15 1 -0.000329755 0.000145786 -0.000240839 16 1 -0.000188654 0.000056947 -0.000215151 17 8 -0.001729153 0.001212332 0.000506862 18 16 -0.005383344 0.002270395 -0.006251587 19 8 -0.007772962 0.001093548 -0.005218102 ------------------------------------------------------------------- Cartesian Forces: Max 0.007772962 RMS 0.002265673 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= -0.0004315847 Current lowest Hessian eigenvalue = 0.0000523132 Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001594 at pt 45 Maximum DWI gradient std dev = 0.007485610 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30506 NET REACTION COORDINATE UP TO THIS POINT = 1.52512 # 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 -0.174491 -1.271906 1.617094 2 6 0 -0.141856 0.086329 1.560160 3 6 0 0.839600 0.792386 0.710126 4 6 0 1.488271 -0.017023 -0.356469 5 6 0 1.085369 -1.438894 -0.444665 6 6 0 0.458175 -2.062672 0.587439 7 1 0 0.700140 2.655003 1.747313 8 1 0 -0.755776 -1.795879 2.375913 9 1 0 -0.701930 0.700607 2.266462 10 6 0 1.161437 2.070675 0.964383 11 6 0 2.445659 0.458528 -1.167515 12 1 0 1.394136 -1.981068 -1.339023 13 1 0 0.312505 -3.139410 0.601008 14 1 0 2.920913 -0.135056 -1.935311 15 1 0 2.818570 1.471812 -1.125266 16 1 0 1.900122 2.624961 0.403889 17 8 0 -1.854387 1.525136 -0.610902 18 16 0 -1.602675 0.137019 -0.461760 19 8 0 -0.856537 -0.787024 -1.258544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359819 0.000000 3 C 2.472301 1.477948 0.000000 4 C 2.869575 2.518225 1.487797 0.000000 5 C 2.421979 2.802090 2.524392 1.480482 0.000000 6 C 1.444218 2.434014 2.883035 2.477244 1.359305 7 H 4.025239 2.709626 2.136480 3.490955 4.659738 8 H 1.090067 2.141275 3.466870 3.958028 3.387169 9 H 2.142587 1.090818 2.192469 3.491667 3.888716 10 C 3.658358 2.447683 1.342479 2.491978 3.782629 11 C 4.196860 3.778091 2.493275 1.341841 2.443995 12 H 3.420838 3.877971 3.492644 2.198123 1.090489 13 H 2.181093 3.395851 3.968470 3.471093 2.140678 14 H 4.847014 4.652728 3.491468 2.135214 2.700230 15 H 4.899688 4.230271 2.783272 2.139480 3.455346 16 H 4.578368 3.457063 2.139350 2.779900 4.230695 17 O 3.950881 3.117120 3.088625 3.690034 4.177951 18 S 2.889016 2.494940 2.787028 3.096572 3.115987 19 O 2.994928 3.036216 3.040901 2.627691 2.204162 6 7 8 9 10 6 C 0.000000 7 H 4.864187 0.000000 8 H 2.177956 4.724954 0.000000 9 H 3.435211 2.460687 2.499465 0.000000 10 C 4.209658 1.080376 4.540745 2.654172 0.000000 11 C 3.658744 4.045684 5.280854 4.664559 2.965339 12 H 2.143348 5.612508 4.296180 4.958265 4.666524 13 H 1.086631 5.919417 2.469126 4.306802 5.291286 14 H 4.018091 5.126205 5.904492 5.610546 4.045891 15 H 4.582292 3.760238 5.975953 4.948989 2.733379 16 H 4.907831 1.801567 5.521458 3.734031 1.080297 17 O 4.433546 3.655597 4.599690 3.207371 3.445915 18 S 3.191640 4.064875 3.536343 2.927826 3.662407 19 O 2.600654 4.827626 3.773224 3.829180 4.144885 11 12 13 14 15 11 C 0.000000 12 H 2.662093 0.000000 13 H 4.541274 2.505075 0.000000 14 H 1.080611 2.468677 4.718352 0.000000 15 H 1.080552 3.741267 5.524830 1.802407 0.000000 16 H 2.731365 4.950683 5.982253 3.759197 2.124056 17 O 4.465184 4.834928 5.284140 5.226259 4.701483 18 S 4.121949 3.773163 3.941114 4.765315 4.665760 19 O 3.530464 2.549068 3.218433 3.892583 4.315844 16 17 18 19 16 H 0.000000 17 O 4.041752 0.000000 18 S 4.382783 1.418615 0.000000 19 O 4.690895 2.600236 1.430190 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2755200 1.0611085 0.9125495 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0243410735 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\Exo\E3x_exo_IRC1_vhp115.chk" B after Tr= 0.000179 -0.000020 0.000078 Rot= 1.000000 0.000046 -0.000006 -0.000055 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.300014731425E-02 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.71D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.21D-06 Max=7.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.09D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=9.50D-08 Max=8.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.98D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.21D-09 Max=3.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000097980 -0.000267480 0.000646469 2 6 0.004396437 -0.000741120 0.004253945 3 6 0.001585172 -0.000791682 0.001259541 4 6 0.001993189 -0.000940762 0.001484578 5 6 0.006436285 -0.002055458 0.003853674 6 6 0.000563506 -0.000580335 0.000379220 7 1 0.000003094 0.000020577 -0.000066815 8 1 -0.000175376 -0.000036357 -0.000120067 9 1 0.000481999 -0.000046843 0.000426539 10 6 -0.000255248 0.000099274 -0.000859154 11 6 -0.000557547 0.000815866 -0.000443011 12 1 0.000868683 -0.000234783 0.000503737 13 1 -0.000171424 0.000003063 -0.000045249 14 1 0.000040149 0.000084410 0.000008468 15 1 -0.000336291 0.000141797 -0.000239418 16 1 -0.000196100 0.000055880 -0.000224319 17 8 -0.001787305 0.001281466 0.000566478 18 16 -0.005365666 0.002313431 -0.006242843 19 8 -0.007425577 0.000879054 -0.005141775 ------------------------------------------------------------------- Cartesian Forces: Max 0.007425577 RMS 0.002200570 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 = 0.000000934 at pt 45 Maximum DWI gradient std dev = 0.005972269 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 1.83020 # 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 -0.174855 -1.272535 1.619246 2 6 0 -0.128297 0.083785 1.573108 3 6 0 0.844804 0.789791 0.714195 4 6 0 1.494527 -0.019977 -0.351564 5 6 0 1.104840 -1.445135 -0.432590 6 6 0 0.460070 -2.064493 0.588432 7 1 0 0.699962 2.656028 1.744547 8 1 0 -0.762430 -1.797671 2.372281 9 1 0 -0.684327 0.698775 2.282023 10 6 0 1.160628 2.071084 0.961671 11 6 0 2.443959 0.461080 -1.169043 12 1 0 1.425690 -1.989816 -1.321198 13 1 0 0.306461 -3.140374 0.599640 14 1 0 2.922073 -0.131880 -1.935522 15 1 0 2.806689 1.478266 -1.134097 16 1 0 1.893280 2.627391 0.395182 17 8 0 -1.858636 1.528214 -0.609519 18 16 0 -1.608890 0.139667 -0.469136 19 8 0 -0.873689 -0.785010 -1.270364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357903 0.000000 3 C 2.472248 1.477532 0.000000 4 C 2.870510 2.519660 1.487853 0.000000 5 C 2.424344 2.807321 2.525397 1.479695 0.000000 6 C 1.446689 2.435337 2.882841 2.476639 1.357136 7 H 4.026737 2.707736 2.136690 3.490847 4.660836 8 H 1.089988 2.140252 3.468055 3.958962 3.387961 9 H 2.141237 1.090845 2.191942 3.492820 3.894432 10 C 3.660015 2.446332 1.342647 2.491709 3.782972 11 C 4.199782 3.778657 2.492375 1.342054 2.443206 12 H 3.423806 3.884804 3.493776 2.196633 1.090525 13 H 2.181762 3.395859 3.968518 3.471767 2.139332 14 H 4.850612 4.654219 3.490777 2.135259 2.699218 15 H 4.902797 4.229383 2.781938 2.139828 3.454661 16 H 4.580932 3.456040 2.139590 2.779423 4.229931 17 O 3.955591 3.137564 3.099367 3.702316 4.201702 18 S 2.900364 2.523101 2.800633 3.109744 3.142812 19 O 3.012623 3.065249 3.061322 2.652908 2.247712 6 7 8 9 10 6 C 0.000000 7 H 4.865950 0.000000 8 H 2.178949 4.729489 0.000000 9 H 3.437085 2.456822 2.499298 0.000000 10 C 4.211068 1.080401 4.544803 2.651494 0.000000 11 C 3.661018 4.043307 5.284303 4.663961 2.962937 12 H 2.141187 5.613318 4.297275 4.966276 4.666118 13 H 1.086849 5.921480 2.467314 4.307104 5.293389 14 H 4.020795 5.123779 5.908264 5.611042 4.043448 15 H 4.585289 3.756596 5.980390 4.946178 2.730054 16 H 4.909706 1.801558 5.526562 3.731459 1.080355 17 O 4.440611 3.655136 4.599381 3.229239 3.446636 18 S 3.202713 4.069798 3.541669 2.955722 3.667125 19 O 2.621281 4.838058 3.782423 3.854469 4.156645 11 12 13 14 15 11 C 0.000000 12 H 2.658367 0.000000 13 H 4.546164 2.503213 0.000000 14 H 1.080594 2.463429 4.724352 0.000000 15 H 1.080492 3.737615 5.530717 1.802267 0.000000 16 H 2.728178 4.948051 5.985559 3.755553 2.119788 17 O 4.468128 4.865164 5.286343 5.231575 4.694991 18 S 4.125381 3.803865 3.945824 4.770079 4.661691 19 O 3.545391 2.596399 3.230699 3.908558 4.322751 16 17 18 19 16 H 0.000000 17 O 4.036643 0.000000 18 S 4.381896 1.417794 0.000000 19 O 4.698366 2.599585 1.427416 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2716809 1.0537177 0.9078000 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.5470241262 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\Exo\E3x_exo_IRC1_vhp115.chk" B after Tr= 0.000196 -0.000016 0.000084 Rot= 1.000000 0.000052 -0.000013 -0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.170041390589E-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=7.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.92D-07 Max=3.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=9.16D-08 Max=8.05D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.89D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.01D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052514 -0.000317574 0.000602749 2 6 0.004143537 -0.000776938 0.003896088 3 6 0.001716819 -0.000794494 0.001362087 4 6 0.002092202 -0.000905905 0.001555070 5 6 0.005862021 -0.001842580 0.003664059 6 6 0.000537789 -0.000552376 0.000443291 7 1 -0.000008730 0.000028388 -0.000080833 8 1 -0.000153016 -0.000031422 -0.000099338 9 1 0.000479071 -0.000057020 0.000412489 10 6 -0.000255821 0.000110233 -0.000880758 11 6 -0.000578504 0.000798689 -0.000461927 12 1 0.000824779 -0.000215181 0.000509857 13 1 -0.000135172 -0.000003124 -0.000034329 14 1 0.000021608 0.000090739 -0.000010019 15 1 -0.000329854 0.000130965 -0.000228874 16 1 -0.000195164 0.000051285 -0.000223184 17 8 -0.001790978 0.001286907 0.000605035 18 16 -0.005201698 0.002289125 -0.006101006 19 8 -0.006976375 0.000710284 -0.004930457 ------------------------------------------------------------------- Cartesian Forces: Max 0.006976375 RMS 0.002096132 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000516 at pt 34 Maximum DWI gradient std dev = 0.005107376 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 2.13529 # 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 -0.175057 -1.273428 1.621347 2 6 0 -0.114845 0.081091 1.585596 3 6 0 0.850638 0.787047 0.718773 4 6 0 1.501376 -0.022984 -0.346197 5 6 0 1.123578 -1.450986 -0.420538 6 6 0 0.461967 -2.066340 0.589768 7 1 0 0.699319 2.657381 1.741148 8 1 0 -0.768552 -1.799319 2.369086 9 1 0 -0.666080 0.696572 2.297857 10 6 0 1.159775 2.071551 0.958787 11 6 0 2.442117 0.463668 -1.170706 12 1 0 1.457370 -1.998508 -1.302672 13 1 0 0.301427 -3.141423 0.598585 14 1 0 2.922572 -0.128360 -1.936411 15 1 0 2.794540 1.484649 -1.142976 16 1 0 1.886206 2.629798 0.386132 17 8 0 -1.863102 1.531437 -0.607978 18 16 0 -1.615234 0.142434 -0.476707 19 8 0 -0.890679 -0.783279 -1.282308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356328 0.000000 3 C 2.472296 1.477131 0.000000 4 C 2.871457 2.520878 1.487875 0.000000 5 C 2.426370 2.811676 2.526127 1.479003 0.000000 6 C 1.448676 2.436358 2.882625 2.476228 1.355400 7 H 4.028666 2.706351 2.136890 3.490654 4.661712 8 H 1.089913 2.139422 3.469092 3.959886 3.388730 9 H 2.140017 1.090868 2.191376 3.493802 3.899302 10 C 3.661919 2.445297 1.342804 2.491336 3.783136 11 C 4.202697 3.779103 2.491487 1.342251 2.442785 12 H 3.426433 3.890846 3.494807 2.195330 1.090577 13 H 2.182312 3.395890 3.968496 3.472342 2.138252 14 H 4.854289 4.655567 3.490112 2.135341 2.698813 15 H 4.905810 4.228428 2.780559 2.140113 3.454270 16 H 4.583638 3.455262 2.139809 2.778787 4.229081 17 O 3.960638 3.157796 3.111073 3.715436 4.224954 18 S 2.912148 2.551083 2.815178 3.123725 3.169107 19 O 3.030441 3.094176 3.082602 2.678858 2.290352 6 7 8 9 10 6 C 0.000000 7 H 4.867808 0.000000 8 H 2.179781 4.734039 0.000000 9 H 3.438567 2.453367 2.499009 0.000000 10 C 4.212512 1.080418 4.548738 2.649042 0.000000 11 C 3.663496 4.040868 5.287686 4.663267 2.960479 12 H 2.139336 5.613981 4.298395 4.973561 4.665634 13 H 1.087040 5.923673 2.465922 4.307413 5.295433 14 H 4.023919 5.121293 5.912174 5.611414 4.040945 15 H 4.588335 3.752789 5.984533 4.943307 2.726595 16 H 4.911582 1.801536 5.531449 3.729105 1.080406 17 O 4.447981 3.654059 4.599444 3.251729 3.447356 18 S 3.214159 4.074432 3.547649 2.984321 3.671895 19 O 2.642076 4.848456 3.792087 3.880462 4.168564 11 12 13 14 15 11 C 0.000000 12 H 2.655080 0.000000 13 H 4.550783 2.501447 0.000000 14 H 1.080573 2.458840 4.730238 0.000000 15 H 1.080450 3.734422 5.536171 1.802146 0.000000 16 H 2.724868 4.945420 5.988628 3.751759 2.115327 17 O 4.471208 4.895778 5.289292 5.236634 4.688501 18 S 4.128792 3.834938 3.951401 4.774489 4.657420 19 O 3.560177 2.643961 3.243412 3.923984 4.329405 16 17 18 19 16 H 0.000000 17 O 4.031373 0.000000 18 S 4.380817 1.417039 0.000000 19 O 4.705728 2.599661 1.425103 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2678760 1.0462715 0.9029441 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0675373925 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\Exo\E3x_exo_IRC1_vhp115.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) = 0.474671288828E-03 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.56D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.16D-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=3.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.88D-08 Max=7.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.82D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.82D-09 Max=2.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000394 -0.000339088 0.000557398 2 6 0.003844269 -0.000785206 0.003526033 3 6 0.001781366 -0.000769805 0.001411543 4 6 0.002121765 -0.000854547 0.001572722 5 6 0.005298298 -0.001641182 0.003438076 6 6 0.000532656 -0.000516993 0.000483869 7 1 -0.000019890 0.000033454 -0.000090541 8 1 -0.000131984 -0.000026487 -0.000083003 9 1 0.000461179 -0.000063991 0.000387664 10 6 -0.000253060 0.000109276 -0.000866453 11 6 -0.000586335 0.000745198 -0.000461397 12 1 0.000764051 -0.000192328 0.000500340 13 1 -0.000104022 -0.000006918 -0.000024998 14 1 0.000003254 0.000091410 -0.000025582 15 1 -0.000314620 0.000116039 -0.000213126 16 1 -0.000188166 0.000044710 -0.000214143 17 8 -0.001755532 0.001249913 0.000622995 18 16 -0.004957045 0.002220672 -0.005867866 19 8 -0.006495789 0.000585872 -0.004653532 ------------------------------------------------------------------- Cartesian Forces: Max 0.006495789 RMS 0.001972279 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000257 at pt 34 Maximum DWI gradient std dev = 0.004733699 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 2.44039 # 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 -0.175058 -1.274506 1.623410 2 6 0 -0.101540 0.078271 1.597648 3 6 0 0.857008 0.784203 0.723780 4 6 0 1.508719 -0.026021 -0.340441 5 6 0 1.141701 -1.456513 -0.408505 6 6 0 0.463965 -2.068198 0.591404 7 1 0 0.698198 2.658998 1.737208 8 1 0 -0.774191 -1.800837 2.366225 9 1 0 -0.647497 0.694050 2.313738 10 6 0 1.158881 2.072048 0.955807 11 6 0 2.440149 0.466206 -1.172469 12 1 0 1.488831 -2.007039 -1.283665 13 1 0 0.297296 -3.142535 0.597821 14 1 0 2.922385 -0.124650 -1.937925 15 1 0 2.782285 1.490817 -1.151807 16 1 0 1.879020 2.632121 0.376932 17 8 0 -1.867756 1.534757 -0.606302 18 16 0 -1.621687 0.145301 -0.484452 19 8 0 -0.907577 -0.781737 -1.294352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355019 0.000000 3 C 2.472404 1.476753 0.000000 4 C 2.872374 2.521905 1.487870 0.000000 5 C 2.428098 2.815291 2.526644 1.478392 0.000000 6 C 1.450288 2.437140 2.882394 2.475950 1.353994 7 H 4.030878 2.705403 2.137080 3.490401 4.662425 8 H 1.089843 2.138742 3.469996 3.960769 3.389443 9 H 2.138917 1.090888 2.190806 3.494630 3.903429 10 C 3.663948 2.444538 1.342947 2.490891 3.783171 11 C 4.205512 3.779448 2.490627 1.342430 2.442633 12 H 3.428734 3.896122 3.495721 2.194196 1.090634 13 H 2.182769 3.395926 3.968428 3.472829 2.137377 14 H 4.857925 4.656778 3.489480 2.135447 2.698856 15 H 4.908638 4.227439 2.779176 2.140346 3.454095 16 H 4.586358 3.454695 2.140003 2.778033 4.228177 17 O 3.965956 3.177777 3.123586 3.729249 4.247782 18 S 2.924324 2.578853 2.830539 3.138397 3.194979 19 O 3.048399 3.122975 3.104639 2.705465 2.332292 6 7 8 9 10 6 C 0.000000 7 H 4.869714 0.000000 8 H 2.180482 4.738535 0.000000 9 H 3.439738 2.450368 2.498653 0.000000 10 C 4.213945 1.080429 4.552503 2.646858 0.000000 11 C 3.666026 4.038435 5.290919 4.662523 2.958029 12 H 2.137749 5.614506 4.299475 4.980069 4.665088 13 H 1.087208 5.925935 2.464850 4.307713 5.297391 14 H 4.027246 5.118819 5.916079 5.611682 4.038454 15 H 4.591294 3.748930 5.988327 4.940470 2.723106 16 H 4.913387 1.801504 5.536058 3.727013 1.080453 17 O 4.455637 3.652407 4.599782 3.274517 3.448100 18 S 3.225986 4.078764 3.554161 3.013311 3.676718 19 O 2.663115 4.858758 3.802128 3.906905 4.180616 11 12 13 14 15 11 C 0.000000 12 H 2.652227 0.000000 13 H 4.555080 2.499820 0.000000 14 H 1.080548 2.454897 4.735899 0.000000 15 H 1.080423 3.731676 5.541148 1.802039 0.000000 16 H 2.721525 4.942836 5.991435 3.747927 2.110806 17 O 4.474415 4.926440 5.292865 5.241402 4.682135 18 S 4.132174 3.866087 3.957736 4.778498 4.653036 19 O 3.574841 2.691514 3.256594 3.938853 4.335886 16 17 18 19 16 H 0.000000 17 O 4.026076 0.000000 18 S 4.379635 1.416328 0.000000 19 O 4.713040 2.600289 1.423127 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2641431 1.0387764 0.8980009 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5877357869 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\Exo\E3x_exo_IRC1_vhp115.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) = -0.669226396099E-03 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.59D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.50D-06 Max=6.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.66D-07 Max=3.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.63D-08 Max=7.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.75D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.64D-09 Max=2.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000057089 -0.000339032 0.000514122 2 6 0.003526656 -0.000770820 0.003166202 3 6 0.001788984 -0.000725747 0.001415453 4 6 0.002096506 -0.000793739 0.001548436 5 6 0.004773573 -0.001458381 0.003196741 6 6 0.000546223 -0.000477403 0.000508590 7 1 -0.000029160 0.000035448 -0.000095439 8 1 -0.000112369 -0.000021826 -0.000070127 9 1 0.000433658 -0.000067936 0.000356988 10 6 -0.000245943 0.000098179 -0.000822281 11 6 -0.000579957 0.000665861 -0.000444592 12 1 0.000696312 -0.000169166 0.000480112 13 1 -0.000077242 -0.000008980 -0.000016756 14 1 -0.000012627 0.000087167 -0.000036776 15 1 -0.000294016 0.000099100 -0.000195066 16 1 -0.000177132 0.000037358 -0.000199516 17 8 -0.001692839 0.001187265 0.000622304 18 16 -0.004675590 0.002123847 -0.005573569 19 8 -0.006022129 0.000498804 -0.004354825 ------------------------------------------------------------------- Cartesian Forces: Max 0.006022129 RMS 0.001840710 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000100 at pt 33 Maximum DWI gradient std dev = 0.004683617 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 2.74550 # 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 -0.174814 -1.275705 1.625453 2 6 0 -0.088415 0.075360 1.609286 3 6 0 0.863813 0.781304 0.729133 4 6 0 1.516464 -0.029068 -0.334369 5 6 0 1.159319 -1.461770 -0.396494 6 6 0 0.466165 -2.070054 0.593313 7 1 0 0.696622 2.660790 1.732856 8 1 0 -0.779358 -1.802235 2.363631 9 1 0 -0.628828 0.691261 2.329489 10 6 0 1.157959 2.072543 0.952809 11 6 0 2.438089 0.468613 -1.174294 12 1 0 1.519855 -2.015346 -1.264352 13 1 0 0.294022 -3.143690 0.597357 14 1 0 2.921554 -0.120915 -1.939961 15 1 0 2.770061 1.496660 -1.160531 16 1 0 1.871823 2.634317 0.367762 17 8 0 -1.872569 1.538141 -0.604518 18 16 0 -1.628242 0.148251 -0.492346 19 8 0 -0.924460 -0.780308 -1.306505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353922 0.000000 3 C 2.472534 1.476403 0.000000 4 C 2.873226 2.522763 1.487848 0.000000 5 C 2.429568 2.818291 2.527002 1.477852 0.000000 6 C 1.451605 2.437737 2.882154 2.475752 1.352846 7 H 4.033228 2.704810 2.137260 3.490114 4.663016 8 H 1.089777 2.138178 3.470774 3.961581 3.390085 9 H 2.137932 1.090904 2.190257 3.495324 3.906916 10 C 3.665992 2.444003 1.343075 2.490406 3.783118 11 C 4.208146 3.779707 2.489810 1.342592 2.442663 12 H 3.430735 3.900690 3.496516 2.193213 1.090693 13 H 2.183152 3.395959 3.968325 3.473233 2.136665 14 H 4.861401 4.657853 3.488891 2.135566 2.699195 15 H 4.911212 4.226449 2.777831 2.140536 3.454062 16 H 4.588985 3.454298 2.140171 2.777208 4.227254 17 O 3.971508 3.197477 3.136753 3.743617 4.270256 18 S 2.936865 2.606384 2.846596 3.153661 3.220536 19 O 3.066557 3.151663 3.127359 2.732676 2.373742 6 7 8 9 10 6 C 0.000000 7 H 4.871607 0.000000 8 H 2.181073 4.742888 0.000000 9 H 3.440666 2.447822 2.498270 0.000000 10 C 4.215321 1.080436 4.556043 2.644956 0.000000 11 C 3.668480 4.036071 5.293924 4.661764 2.955654 12 H 2.136393 5.614911 4.300472 4.985805 4.664505 13 H 1.087356 5.928190 2.464015 4.307991 5.299228 14 H 4.030578 5.116424 5.919839 5.611866 4.036043 15 H 4.594057 3.745136 5.991728 4.937748 2.719691 16 H 4.915064 1.801467 5.540329 3.725197 1.080496 17 O 4.463580 3.650261 4.600341 3.297346 3.448906 18 S 3.238221 4.082814 3.561124 3.042440 3.681615 19 O 2.684510 4.868961 3.812518 3.933620 4.192818 11 12 13 14 15 11 C 0.000000 12 H 2.649777 0.000000 13 H 4.559002 2.498357 0.000000 14 H 1.080521 2.451547 4.741211 0.000000 15 H 1.080405 3.729340 5.545610 1.801945 0.000000 16 H 2.718247 4.940349 5.993958 3.744171 2.106366 17 O 4.477758 4.956934 5.296995 5.245903 4.675991 18 S 4.135545 3.897135 3.964774 4.782122 4.648629 19 O 3.589432 2.738937 3.270316 3.953213 4.342278 16 17 18 19 16 H 0.000000 17 O 4.020872 0.000000 18 S 4.378443 1.415652 0.000000 19 O 4.720385 2.601326 1.421403 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2605106 1.0312276 0.8929814 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1085170092 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\Exo\E3x_exo_IRC1_vhp115.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) = -0.172909286226E-02 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.04D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.01D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.29D-06 Max=6.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.45D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=8.42D-08 Max=7.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.69D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.46D-09 Max=2.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000118307 -0.000324703 0.000475533 2 6 0.003207390 -0.000739217 0.002826354 3 6 0.001751357 -0.000669546 0.001382553 4 6 0.002030067 -0.000728271 0.001492303 5 6 0.004296359 -0.001294982 0.002952388 6 6 0.000574676 -0.000436393 0.000524163 7 1 -0.000035851 0.000034613 -0.000095717 8 1 -0.000093935 -0.000017640 -0.000059547 9 1 0.000400511 -0.000069266 0.000323729 10 6 -0.000233242 0.000079444 -0.000755124 11 6 -0.000559045 0.000570940 -0.000414885 12 1 0.000627685 -0.000147251 0.000453212 13 1 -0.000053751 -0.000009986 -0.000009020 14 1 -0.000024731 0.000079197 -0.000043237 15 1 -0.000270521 0.000081621 -0.000176495 16 1 -0.000163574 0.000030078 -0.000181294 17 8 -0.001611907 0.001110791 0.000605775 18 16 -0.004384892 0.002009258 -0.005241243 19 8 -0.005574902 0.000441314 -0.004059447 ------------------------------------------------------------------- Cartesian Forces: Max 0.005574902 RMS 0.001708332 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 = 0.000000007 at pt 19 Maximum DWI gradient std dev = 0.004814444 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 3.05062 # 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 -0.174274 -1.276977 1.627499 2 6 0 -0.075505 0.072390 1.620520 3 6 0 0.870958 0.778387 0.734747 4 6 0 1.524522 -0.032106 -0.328052 5 6 0 1.176525 -1.466798 -0.384512 6 6 0 0.468663 -2.071902 0.595493 7 1 0 0.694649 2.662658 1.728244 8 1 0 -0.784028 -1.803524 2.361275 9 1 0 -0.610281 0.688258 2.344964 10 6 0 1.157029 2.073005 0.949873 11 6 0 2.435981 0.470818 -1.176137 12 1 0 1.550309 -2.023399 -1.244867 13 1 0 0.291612 -3.144879 0.597231 14 1 0 2.920174 -0.117312 -1.942381 15 1 0 2.757981 1.502089 -1.169113 16 1 0 1.864707 2.636360 0.358789 17 8 0 -1.877519 1.541563 -0.602654 18 16 0 -1.634907 0.151271 -0.500360 19 8 0 -0.941408 -0.778923 -1.318802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352995 0.000000 3 C 2.472658 1.476081 0.000000 4 C 2.873985 2.523477 1.487813 0.000000 5 C 2.430818 2.820786 2.527246 1.477373 0.000000 6 C 1.452690 2.438193 2.881906 2.475589 1.351899 7 H 4.035579 2.704483 2.137428 3.489813 4.663513 8 H 1.089715 2.137704 3.471431 3.962298 3.390649 9 H 2.137056 1.090916 2.189746 3.495901 3.909857 10 C 3.667959 2.443638 1.343188 2.489907 3.783011 11 C 4.210533 3.779894 2.489051 1.342736 2.442797 12 H 3.432465 3.904618 3.497198 2.192365 1.090747 13 H 2.183474 3.395985 3.968194 3.473553 2.136081 14 H 4.864615 4.658792 3.488349 2.135688 2.699700 15 H 4.913488 4.225486 2.776560 2.140691 3.454112 16 H 4.591435 3.454030 2.140314 2.776362 4.226345 17 O 3.977284 3.216866 3.150429 3.758420 4.292436 18 S 2.949766 2.633645 2.863236 3.169434 3.245877 19 O 3.085002 3.180273 3.150705 2.760458 2.414893 6 7 8 9 10 6 C 0.000000 7 H 4.873423 0.000000 8 H 2.181570 4.746999 0.000000 9 H 3.441403 2.445698 2.497886 0.000000 10 C 4.216597 1.080438 4.559302 2.643329 0.000000 11 C 3.670755 4.033836 5.296638 4.661024 2.953412 12 H 2.135237 5.615218 4.301365 4.990804 4.663913 13 H 1.087487 5.930355 2.463349 4.308239 5.300907 14 H 4.033750 5.114165 5.923334 5.611985 4.033770 15 H 4.596545 3.741515 5.994710 4.935204 2.716449 16 H 4.916574 1.801426 5.544214 3.723648 1.080535 17 O 4.471829 3.647737 4.601109 3.320011 3.449819 18 S 3.250907 4.086633 3.568497 3.071495 3.686618 19 O 2.706404 4.879103 3.823290 3.960486 4.205213 11 12 13 14 15 11 C 0.000000 12 H 2.647689 0.000000 13 H 4.562501 2.497070 0.000000 14 H 1.080495 2.448719 4.746064 0.000000 15 H 1.080395 3.727368 5.549527 1.801862 0.000000 16 H 2.715129 4.938006 5.996182 3.740601 2.102140 17 O 4.481256 4.987123 5.301660 5.250199 4.670149 18 S 4.138951 3.927987 3.972504 4.785429 4.644287 19 O 3.604019 2.786187 3.284702 3.967164 4.348665 16 17 18 19 16 H 0.000000 17 O 4.015869 0.000000 18 S 4.377340 1.415005 0.000000 19 O 4.727869 2.602658 1.419877 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2569990 1.0236127 0.8878898 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6300959812 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\Exo\E3x_exo_IRC1_vhp115.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) = -0.270607674503E-02 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.90D-05 Max=7.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.41D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.22D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.63D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.30D-09 Max=2.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000181449 -0.000302536 0.000443427 2 6 0.002896209 -0.000695488 0.002509928 3 6 0.001679844 -0.000607154 0.001321566 4 6 0.001934166 -0.000661455 0.001413192 5 6 0.003865976 -0.001149271 0.002712173 6 6 0.000613658 -0.000396402 0.000535709 7 1 -0.000039742 0.000031542 -0.000092026 8 1 -0.000076472 -0.000014075 -0.000050326 9 1 0.000364507 -0.000068430 0.000289914 10 6 -0.000213991 0.000055819 -0.000671981 11 6 -0.000524293 0.000469513 -0.000375520 12 1 0.000561581 -0.000127247 0.000422589 13 1 -0.000032673 -0.000010500 -0.000001367 14 1 -0.000032601 0.000068819 -0.000045368 15 1 -0.000245782 0.000064616 -0.000158364 16 1 -0.000148520 0.000023346 -0.000161075 17 8 -0.001519599 0.001028327 0.000576611 18 16 -0.004101134 0.001884171 -0.004889044 19 8 -0.005162582 0.000406406 -0.003780038 ------------------------------------------------------------------- Cartesian Forces: Max 0.005162582 RMS 0.001579258 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000048 at pt 70 Maximum DWI gradient std dev = 0.005027257 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 3.35574 # 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 -0.173386 -1.278287 1.629577 2 6 0 -0.062844 0.069394 1.631350 3 6 0 0.878349 0.775487 0.740540 4 6 0 1.532814 -0.035118 -0.321560 5 6 0 1.193385 -1.471629 -0.372570 6 6 0 0.471551 -2.073737 0.597958 7 1 0 0.692365 2.664505 1.723530 8 1 0 -0.788150 -1.804715 2.359160 9 1 0 -0.592034 0.685094 2.360037 10 6 0 1.156126 2.073406 0.947079 11 6 0 2.433879 0.472764 -1.177956 12 1 0 1.580108 -2.031178 -1.225321 13 1 0 0.290117 -3.146102 0.597504 14 1 0 2.918374 -0.113978 -1.945036 15 1 0 2.746143 1.507042 -1.177525 16 1 0 1.857761 2.638232 0.350161 17 8 0 -1.882581 1.545010 -0.600740 18 16 0 -1.641697 0.154347 -0.508467 19 8 0 -0.958499 -0.777524 -1.331286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352208 0.000000 3 C 2.472755 1.475789 0.000000 4 C 2.874634 2.524065 1.487771 0.000000 5 C 2.431879 2.822864 2.527408 1.476949 0.000000 6 C 1.453589 2.438542 2.881648 2.475432 1.351113 7 H 4.037816 2.704337 2.137580 3.489514 4.663932 8 H 1.089658 2.137302 3.471972 3.962904 3.391133 9 H 2.136283 1.090924 2.189285 3.496376 3.912329 10 C 3.669775 2.443395 1.343284 2.489420 3.782874 11 C 4.212629 3.780017 2.488361 1.342861 2.442976 12 H 3.433952 3.907974 3.497777 2.191638 1.090795 13 H 2.183744 3.396002 3.968039 3.473787 2.135602 14 H 4.867489 4.659595 3.487860 2.135807 2.700269 15 H 4.915437 4.224573 2.775392 2.140818 3.454198 16 H 4.593646 3.453853 2.140436 2.775536 4.225482 17 O 3.983298 3.235909 3.164479 3.773548 4.314364 18 S 2.963040 2.660603 2.880359 3.185648 3.271079 19 O 3.103848 3.208844 3.174637 2.788790 2.455916 6 7 8 9 10 6 C 0.000000 7 H 4.875101 0.000000 8 H 2.181983 4.750776 0.000000 9 H 3.441988 2.443950 2.497521 0.000000 10 C 4.217739 1.080439 4.562237 2.641955 0.000000 11 C 3.672774 4.031776 5.299016 4.660325 2.951353 12 H 2.134259 5.615448 4.302144 4.995111 4.663335 13 H 1.087604 5.932359 2.462805 4.308453 5.302399 14 H 4.036635 5.112089 5.926467 5.612053 4.031686 15 H 4.598705 3.738161 5.997258 4.932887 2.713460 16 H 4.917890 1.801383 5.547675 3.722345 1.080570 17 O 4.480418 3.644975 4.602113 3.342329 3.450896 18 S 3.264101 4.090299 3.576276 3.100291 3.691777 19 O 2.728955 4.889255 3.834519 3.987407 4.217865 11 12 13 14 15 11 C 0.000000 12 H 2.645920 0.000000 13 H 4.565540 2.495961 0.000000 14 H 1.080469 2.446345 4.750371 0.000000 15 H 1.080389 3.725711 5.552885 1.801788 0.000000 16 H 2.712252 4.935852 5.998100 3.737311 2.098247 17 O 4.484943 5.016915 5.306875 5.254383 4.664676 18 S 4.142454 3.958589 3.980959 4.788526 4.640104 19 O 3.618695 2.833267 3.299914 3.980845 4.355141 16 17 18 19 16 H 0.000000 17 O 4.011173 0.000000 18 S 4.376430 1.414384 0.000000 19 O 4.735607 2.604187 1.418512 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2536226 1.0159155 0.8827250 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1522365636 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\Exo\E3x_exo_IRC1_vhp115.chk" B after Tr= 0.000204 -0.000031 0.000092 Rot= 1.000000 0.000067 -0.000031 -0.000075 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.360329344562E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.71D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.80D-05 Max=7.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.91D-06 Max=6.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.37D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.05D-08 Max=7.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.58D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.15D-09 Max=2.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000244657 -0.000277586 0.000418765 2 6 0.002598642 -0.000643949 0.002217530 3 6 0.001584577 -0.000543171 0.001240591 4 6 0.001818473 -0.000595644 0.001318723 5 6 0.003478146 -0.001018894 0.002480086 6 6 0.000658937 -0.000359393 0.000546620 7 1 -0.000040939 0.000026980 -0.000085264 8 1 -0.000059905 -0.000011236 -0.000041806 9 1 0.000327486 -0.000065847 0.000256764 10 6 -0.000187762 0.000029903 -0.000579399 11 6 -0.000477379 0.000368927 -0.000329467 12 1 0.000499663 -0.000109339 0.000390204 13 1 -0.000013461 -0.000010932 0.000006410 14 1 -0.000036398 0.000057280 -0.000043997 15 1 -0.000220830 0.000048772 -0.000141070 16 1 -0.000132630 0.000017383 -0.000140110 17 8 -0.001421183 0.000944857 0.000538068 18 16 -0.003832937 0.001753771 -0.004531164 19 8 -0.004787156 0.000388117 -0.003521484 ------------------------------------------------------------------- Cartesian Forces: Max 0.004787156 RMS 0.001455943 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000077 at pt 69 Maximum DWI gradient std dev = 0.005258620 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 3.66085 # 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 -0.172092 -1.279616 1.631724 2 6 0 -0.050473 0.066398 1.641765 3 6 0 0.885902 0.772630 0.746435 4 6 0 1.541265 -0.038087 -0.314961 5 6 0 1.209947 -1.476282 -0.360684 6 6 0 0.474920 -2.075563 0.600736 7 1 0 0.689873 2.666243 1.718867 8 1 0 -0.791654 -1.805826 2.357315 9 1 0 -0.574253 0.681819 2.374589 10 6 0 1.155291 2.073718 0.944497 11 6 0 2.431845 0.474408 -1.179705 12 1 0 1.609189 -2.038673 -1.205813 13 1 0 0.289614 -3.147368 0.598258 14 1 0 2.916307 -0.111021 -1.947775 15 1 0 2.734644 1.511475 -1.185735 16 1 0 1.851080 2.639922 0.342013 17 8 0 -1.887735 1.548467 -0.598806 18 16 0 -1.648632 0.157466 -0.516644 19 8 0 -0.975809 -0.776062 -1.344005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351535 0.000000 3 C 2.472813 1.475526 0.000000 4 C 2.875164 2.524544 1.487725 0.000000 5 C 2.432776 2.824592 2.527513 1.476572 0.000000 6 C 1.454336 2.438807 2.881378 2.475258 1.350456 7 H 4.039849 2.704302 2.137714 3.489230 4.664281 8 H 1.089603 2.136957 3.472401 3.963391 3.391538 9 H 2.135605 1.090926 2.188878 3.496764 3.914395 10 C 3.671387 2.443232 1.343365 2.488963 3.782722 11 C 4.214407 3.780088 2.487748 1.342969 2.443157 12 H 3.435222 3.910819 3.498263 2.191021 1.090835 13 H 2.183969 3.396006 3.967859 3.473935 2.135208 14 H 4.869973 4.660264 3.487427 2.135917 2.700825 15 H 4.917050 4.223728 2.774350 2.140921 3.454287 16 H 4.595581 3.453735 2.140538 2.774767 4.224685 17 O 3.989580 3.254569 3.178783 3.788900 4.336063 18 S 2.976720 2.687218 2.897872 3.202243 3.296199 19 O 3.123218 3.237408 3.199118 2.817658 2.496950 6 7 8 9 10 6 C 0.000000 7 H 4.876592 0.000000 8 H 2.182324 4.754149 0.000000 9 H 3.442452 2.442524 2.497186 0.000000 10 C 4.218722 1.080439 4.564813 2.640808 0.000000 11 C 3.674490 4.029929 5.301030 4.659683 2.949512 12 H 2.133435 5.615615 4.302807 4.998777 4.662791 13 H 1.087709 5.934142 2.462348 4.308630 5.303680 14 H 4.039146 5.110231 5.929177 5.612079 4.029826 15 H 4.600508 3.735142 5.999372 4.930825 2.710786 16 H 4.918999 1.801339 5.550690 3.721260 1.080600 17 O 4.489391 3.642127 4.603404 3.364133 3.452199 18 S 3.277870 4.093908 3.584490 3.128652 3.697153 19 O 2.752333 4.899504 3.846310 4.014300 4.230848 11 12 13 14 15 11 C 0.000000 12 H 2.644432 0.000000 13 H 4.568103 2.495026 0.000000 14 H 1.080445 2.444363 4.754073 0.000000 15 H 1.080385 3.724326 5.555684 1.801721 0.000000 16 H 2.709680 4.933916 5.999714 3.734370 2.094777 17 O 4.488855 5.046238 5.312690 5.258558 4.659639 18 S 4.146131 3.988907 3.990205 4.791544 4.636177 19 O 3.633562 2.880191 3.316139 3.994419 4.361804 16 17 18 19 16 H 0.000000 17 O 4.006888 0.000000 18 S 4.375828 1.413791 0.000000 19 O 4.743722 2.605833 1.417283 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2503901 1.0081189 0.8774818 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6744448734 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\Exo\E3x_exo_IRC1_vhp115.chk" B after Tr= 0.000210 -0.000042 0.000101 Rot= 1.000000 0.000068 -0.000031 -0.000074 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.442501441944E-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=1.13D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.81D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.73D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.29D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.89D-08 Max=7.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.53D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.00D-09 Max=2.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000306135 -0.000253465 0.000401684 2 6 0.002317789 -0.000588041 0.001948738 3 6 0.001474125 -0.000480951 0.001146780 4 6 0.001690731 -0.000532547 0.001215324 5 6 0.003127751 -0.000901606 0.002258192 6 6 0.000706579 -0.000326731 0.000558689 7 1 -0.000039762 0.000021658 -0.000076399 8 1 -0.000044273 -0.000009175 -0.000033606 9 1 0.000290663 -0.000061888 0.000225023 10 6 -0.000154773 0.000003920 -0.000483127 11 6 -0.000420725 0.000274638 -0.000279380 12 1 0.000442593 -0.000093487 0.000357281 13 1 0.000004133 -0.000011530 0.000014362 14 1 -0.000036663 0.000045617 -0.000040092 15 1 -0.000196301 0.000034545 -0.000124715 16 1 -0.000116333 0.000012251 -0.000119353 17 8 -0.001320718 0.000863436 0.000493206 18 16 -0.003584096 0.001621912 -0.004178472 19 8 -0.004446856 0.000381447 -0.003284136 ------------------------------------------------------------------- Cartesian Forces: Max 0.004446856 RMS 0.001339810 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000090 at pt 69 Maximum DWI gradient std dev = 0.005465766 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 3.96596 # 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 -0.170340 -1.280957 1.633984 2 6 0 -0.038433 0.063429 1.651747 3 6 0 0.893539 0.769839 0.752359 4 6 0 1.549807 -0.041000 -0.308319 5 6 0 1.226232 -1.480768 -0.348877 6 6 0 0.478852 -2.077388 0.603862 7 1 0 0.687292 2.667800 1.714396 8 1 0 -0.794460 -1.806880 2.355791 9 1 0 -0.557096 0.678487 2.388502 10 6 0 1.154576 2.073921 0.942192 11 6 0 2.429948 0.475722 -1.181337 12 1 0 1.637490 -2.045873 -1.186440 13 1 0 0.290199 -3.148698 0.599587 14 1 0 2.914133 -0.108516 -1.950457 15 1 0 2.723579 1.515364 -1.193699 16 1 0 1.844766 2.641416 0.334460 17 8 0 -1.892964 1.551928 -0.596881 18 16 0 -1.655735 0.160615 -0.524872 19 8 0 -0.993406 -0.774491 -1.357003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350958 0.000000 3 C 2.472825 1.475291 0.000000 4 C 2.875576 2.524930 1.487677 0.000000 5 C 2.433532 2.826025 2.527575 1.476238 0.000000 6 C 1.454959 2.439005 2.881096 2.475054 1.349905 7 H 4.041618 2.704320 2.137828 3.488969 4.664565 8 H 1.089553 2.136659 3.472724 3.963761 3.391868 9 H 2.135016 1.090923 2.188526 3.497076 3.916105 10 C 3.672762 2.443116 1.343431 2.488548 3.782566 11 C 4.215857 3.780114 2.487215 1.343061 2.443312 12 H 3.436297 3.913206 3.498662 2.190502 1.090866 13 H 2.184155 3.395998 3.967655 3.474003 2.134885 14 H 4.872043 4.660803 3.487050 2.136015 2.701322 15 H 4.918329 4.222959 2.773444 2.141006 3.454356 16 H 4.597219 3.453650 2.140625 2.774080 4.223971 17 O 3.996176 3.272803 3.193229 3.804386 4.357537 18 S 2.990850 2.713444 2.915693 3.219168 3.321272 19 O 3.143238 3.265985 3.224116 2.847047 2.538097 6 7 8 9 10 6 C 0.000000 7 H 4.877862 0.000000 8 H 2.182602 4.757072 0.000000 9 H 3.442815 2.441369 2.496891 0.000000 10 C 4.219530 1.080438 4.567014 2.639861 0.000000 11 C 3.675878 4.028316 5.302674 4.659109 2.947912 12 H 2.132748 5.615731 4.303358 5.001855 4.662293 13 H 1.087802 5.935666 2.461952 4.308766 5.304741 14 H 4.041236 5.108610 5.931430 5.612073 4.028211 15 H 4.601943 3.732504 6.001064 4.929031 2.708465 16 H 4.919899 1.801296 5.553254 3.720365 1.080625 17 O 4.498803 3.639353 4.605060 3.385255 3.453798 18 S 3.292288 4.097569 3.593195 3.156413 3.702818 19 O 2.776701 4.909949 3.858788 4.041079 4.244240 11 12 13 14 15 11 C 0.000000 12 H 2.643191 0.000000 13 H 4.570191 2.494255 0.000000 14 H 1.080423 2.442722 4.757148 0.000000 15 H 1.080382 3.723177 5.557939 1.801660 0.000000 16 H 2.707454 4.932218 6.001033 3.731825 2.091787 17 O 4.493036 5.075022 5.319175 5.262834 4.655104 18 S 4.150066 4.018905 4.000328 4.794624 4.632609 19 O 3.648731 2.926964 3.333578 4.008063 4.368761 16 17 18 19 16 H 0.000000 17 O 4.003124 0.000000 18 S 4.375652 1.413228 0.000000 19 O 4.752335 2.607530 1.416173 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2473060 1.0002077 0.8721532 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1961363377 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\Exo\E3x_exo_IRC1_vhp115.chk" B after Tr= 0.000220 -0.000054 0.000114 Rot= 1.000000 0.000068 -0.000030 -0.000073 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517617042203E-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 0.000364195 -0.000232405 0.000391632 2 6 0.002055429 -0.000530420 0.001702943 3 6 0.001355476 -0.000422747 0.001046186 4 6 0.001557001 -0.000473371 0.001108246 5 6 0.002810038 -0.000795655 0.002047485 6 6 0.000753038 -0.000299122 0.000572374 7 1 -0.000036647 0.000016196 -0.000066342 8 1 -0.000029683 -0.000007890 -0.000025558 9 1 0.000254879 -0.000056889 0.000195170 10 6 -0.000115903 -0.000020381 -0.000387897 11 6 -0.000357199 0.000190276 -0.000227592 12 1 0.000390509 -0.000079566 0.000324561 13 1 0.000020156 -0.000012404 0.000022368 14 1 -0.000034136 0.000034606 -0.000034575 15 1 -0.000172597 0.000022211 -0.000109294 16 1 -0.000099952 0.000007929 -0.000099512 17 8 -0.001221314 0.000785826 0.000444744 18 16 -0.003355408 0.001491525 -0.003839049 19 8 -0.004137885 0.000382281 -0.003065891 ------------------------------------------------------------------- Cartesian Forces: Max 0.004137885 RMS 0.001231604 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000093 at pt 69 Maximum DWI gradient std dev = 0.005617019 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 4.27107 # 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 -0.168078 -1.282309 1.636404 2 6 0 -0.026772 0.060510 1.661271 3 6 0 0.901187 0.767129 0.758248 4 6 0 1.558376 -0.043842 -0.301692 5 6 0 1.242241 -1.485093 -0.337179 6 6 0 0.483421 -2.079224 0.607378 7 1 0 0.684746 2.669123 1.710237 8 1 0 -0.796484 -1.807905 2.354649 9 1 0 -0.540711 0.675151 2.401664 10 6 0 1.154042 2.073995 0.940217 11 6 0 2.428254 0.476696 -1.182809 12 1 0 1.664943 -2.052763 -1.167305 13 1 0 0.291970 -3.150116 0.601589 14 1 0 2.912009 -0.106508 -1.952957 15 1 0 2.713044 1.518699 -1.201362 16 1 0 1.838927 2.642702 0.327601 17 8 0 -1.898251 1.555384 -0.594994 18 16 0 -1.663028 0.163783 -0.533132 19 8 0 -1.011340 -0.772777 -1.370311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350462 0.000000 3 C 2.472789 1.475083 0.000000 4 C 2.875875 2.525234 1.487630 0.000000 5 C 2.434163 2.827205 2.527604 1.475942 0.000000 6 C 1.455479 2.439149 2.880802 2.474816 1.349440 7 H 4.043090 2.704352 2.137922 3.488735 4.664786 8 H 1.089505 2.136400 3.472951 3.964017 3.392130 9 H 2.134508 1.090916 2.188230 3.497320 3.917503 10 C 3.673888 2.443023 1.343483 2.488184 3.782410 11 C 4.216989 3.780100 2.486762 1.343136 2.443426 12 H 3.437201 3.915184 3.498981 2.190070 1.090887 13 H 2.184306 3.395975 3.967430 3.473995 2.134621 14 H 4.873701 4.661220 3.486729 2.136101 2.701733 15 H 4.919291 4.222271 2.772679 2.141074 3.454394 16 H 4.598559 3.453581 2.140697 2.773488 4.223346 17 O 4.003141 3.290565 3.207719 3.819925 4.378774 18 S 3.005486 2.739235 2.933750 3.236374 3.346308 19 O 3.164024 3.294577 3.249590 2.876932 2.579416 6 7 8 9 10 6 C 0.000000 7 H 4.878897 0.000000 8 H 2.182825 4.759527 0.000000 9 H 3.443093 2.440439 2.496637 0.000000 10 C 4.220159 1.080438 4.568842 2.639087 0.000000 11 C 3.676938 4.026943 5.303956 4.658603 2.946561 12 H 2.132181 5.615803 4.303805 5.004394 4.661846 13 H 1.087887 5.936912 2.461602 4.308863 5.305580 14 H 4.042891 5.107232 5.933224 5.612040 4.026847 15 H 4.603022 3.730265 6.002357 4.927503 2.706511 16 H 4.920595 1.801254 5.555378 3.719634 1.080645 17 O 4.508707 3.636809 4.607168 3.405537 3.455767 18 S 3.307429 4.101400 3.602463 3.183413 3.708848 19 O 2.802208 4.920687 3.872078 4.067651 4.258114 11 12 13 14 15 11 C 0.000000 12 H 2.642167 0.000000 13 H 4.571822 2.493637 0.000000 14 H 1.080405 2.441379 4.759607 0.000000 15 H 1.080379 3.722233 5.559682 1.801605 0.000000 16 H 2.705592 4.930761 6.002074 3.729692 2.089304 17 O 4.497527 5.103197 5.326407 5.267310 4.651137 18 S 4.154345 4.048536 4.011426 4.797908 4.629507 19 O 3.664307 2.973561 3.352425 4.021947 4.376122 16 17 18 19 16 H 0.000000 17 O 3.999993 0.000000 18 S 4.376024 1.412696 0.000000 19 O 4.761557 2.609226 1.415171 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2443710 0.9921708 0.8667315 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7167760838 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\Exo\E3x_exo_IRC1_vhp115.chk" B after Tr= 0.000235 -0.000067 0.000130 Rot= 1.000000 0.000068 -0.000029 -0.000072 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.586202698992E-02 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=7.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.72D-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=3.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.61D-08 Max=7.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.44D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.74D-09 Max=2.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000417291 -0.000215466 0.000387501 2 6 0.001812688 -0.000473141 0.001479660 3 6 0.001234157 -0.000369915 0.000943730 4 6 0.001421956 -0.000418898 0.001001620 5 6 0.002521060 -0.000699722 0.001848441 6 6 0.000795166 -0.000276651 0.000587101 7 1 -0.000032069 0.000011055 -0.000055860 8 1 -0.000016266 -0.000007320 -0.000017645 9 1 0.000220770 -0.000051174 0.000167528 10 6 -0.000072601 -0.000041762 -0.000297360 11 6 -0.000289836 0.000117862 -0.000176141 12 1 0.000343321 -0.000067452 0.000292519 13 1 0.000034520 -0.000013538 0.000030214 14 1 -0.000029601 0.000024764 -0.000028229 15 1 -0.000149996 0.000011904 -0.000094796 16 1 -0.000083780 0.000004363 -0.000081092 17 8 -0.001125292 0.000712929 0.000394960 18 16 -0.003145975 0.001364884 -0.003518598 19 8 -0.003855511 0.000387278 -0.002863554 ------------------------------------------------------------------- Cartesian Forces: Max 0.003855511 RMS 0.001131597 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000090 at pt 69 Maximum DWI gradient std dev = 0.005688854 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 4.57617 # 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 -0.165261 -1.283682 1.639031 2 6 0 -0.015533 0.057660 1.670313 3 6 0 0.908783 0.764515 0.764044 4 6 0 1.566913 -0.046604 -0.295134 5 6 0 1.257958 -1.489256 -0.325630 6 6 0 0.488684 -2.081088 0.611325 7 1 0 0.682363 2.670181 1.706487 8 1 0 -0.797647 -1.808932 2.353961 9 1 0 -0.525239 0.671862 2.413973 10 6 0 1.153749 2.073930 0.938614 11 6 0 2.426830 0.477329 -1.184076 12 1 0 1.691468 -2.059329 -1.148520 13 1 0 0.295014 -3.151651 0.604354 14 1 0 2.910082 -0.105010 -1.955172 15 1 0 2.703135 1.521486 -1.208659 16 1 0 1.833674 2.643767 0.321514 17 8 0 -1.903586 1.558829 -0.593169 18 16 0 -1.670531 0.166957 -0.541414 19 8 0 -1.029646 -0.770889 -1.383948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350035 0.000000 3 C 2.472707 1.474900 0.000000 4 C 2.876070 2.525468 1.487584 0.000000 5 C 2.434687 2.828165 2.527606 1.475679 0.000000 6 C 1.455912 2.439249 2.880497 2.474545 1.349048 7 H 4.044261 2.704373 2.137996 3.488529 4.664946 8 H 1.089461 2.136175 3.473092 3.964170 3.392331 9 H 2.134074 1.090905 2.187983 3.497507 3.918628 10 C 3.674769 2.442939 1.343522 2.487871 3.782257 11 C 4.217823 3.780053 2.486385 1.343198 2.443491 12 H 3.437952 3.916800 3.499227 2.189714 1.090900 13 H 2.184427 3.395937 3.967186 3.473921 2.134406 14 H 4.874966 4.661526 3.486460 2.136174 2.702047 15 H 4.919959 4.221661 2.772049 2.141129 3.454395 16 H 4.599614 3.453517 2.140758 2.772997 4.222810 17 O 4.010531 3.307809 3.222170 3.835440 4.399745 18 S 3.020684 2.764543 2.951975 3.253814 3.371299 19 O 3.185675 3.323166 3.275491 2.907271 2.620920 6 7 8 9 10 6 C 0.000000 7 H 4.879697 0.000000 8 H 2.183002 4.761523 0.000000 9 H 3.443300 2.439696 2.496427 0.000000 10 C 4.220617 1.080439 4.570314 2.638462 0.000000 11 C 3.677686 4.025807 5.304898 4.658166 2.945451 12 H 2.131717 5.615837 4.304157 5.006451 4.661449 13 H 1.087962 5.937884 2.461286 4.308920 5.306209 14 H 4.044127 5.106090 5.934579 5.611986 4.025727 15 H 4.603767 3.728417 6.003283 4.926228 2.704916 16 H 4.921102 1.801213 5.557087 3.719041 1.080660 17 O 4.519155 3.634646 4.609825 3.424828 3.458177 18 S 3.323361 4.105521 3.612376 3.209507 3.715318 19 O 2.828969 4.931807 3.886300 4.093917 4.272529 11 12 13 14 15 11 C 0.000000 12 H 2.641336 0.000000 13 H 4.573032 2.493155 0.000000 14 H 1.080389 2.440302 4.761489 0.000000 15 H 1.080376 3.721468 5.560959 1.801554 0.000000 16 H 2.704087 4.929537 6.002861 3.727965 2.087320 17 O 4.502367 5.130682 5.334466 5.272078 4.647805 18 S 4.159052 4.077741 4.023594 4.801530 4.626977 19 O 3.680383 3.019929 3.372848 4.036230 4.383989 16 17 18 19 16 H 0.000000 17 O 3.997605 0.000000 18 S 4.377064 1.412197 0.000000 19 O 4.771486 2.610879 1.414267 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2415828 0.9840028 0.8612105 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2359905428 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\Exo\E3x_exo_IRC1_vhp115.chk" B after Tr= 0.000255 -0.000080 0.000150 Rot= 1.000000 0.000068 -0.000027 -0.000070 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.648795259019E-02 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.26D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.08D-07 Max=3.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.48D-08 Max=7.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.40D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.63D-09 Max=2.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000464091 -0.000202766 0.000387839 2 6 0.001590371 -0.000417822 0.001278553 3 6 0.001114435 -0.000323087 0.000843243 4 6 0.001289148 -0.000369579 0.000898556 5 6 0.002257771 -0.000612939 0.001661376 6 6 0.000830255 -0.000258845 0.000601590 7 1 -0.000026508 0.000006535 -0.000045557 8 1 -0.000004152 -0.000007358 -0.000009952 9 1 0.000188860 -0.000045067 0.000142327 10 6 -0.000026742 -0.000059482 -0.000214115 11 6 -0.000221585 0.000058107 -0.000126800 12 1 0.000300824 -0.000056970 0.000261514 13 1 0.000047075 -0.000014824 0.000037634 14 1 -0.000023811 0.000016367 -0.000021672 15 1 -0.000128714 0.000003634 -0.000081244 16 1 -0.000068130 0.000001483 -0.000064422 17 8 -0.001034318 0.000645124 0.000345649 18 16 -0.002954063 0.001243698 -0.003220797 19 8 -0.003594807 0.000393792 -0.002673721 ------------------------------------------------------------------- Cartesian Forces: Max 0.003594807 RMS 0.001039720 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000083 at pt 69 Maximum DWI gradient std dev = 0.005667939 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 4.88126 # 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 -0.161852 -1.285088 1.641912 2 6 0 -0.004759 0.054896 1.678852 3 6 0 0.916272 0.762002 0.769700 4 6 0 1.575363 -0.049276 -0.288694 5 6 0 1.273352 -1.493257 -0.314272 6 6 0 0.494682 -2.082996 0.615737 7 1 0 0.680263 2.670956 1.703221 8 1 0 -0.797878 -1.809993 2.353796 9 1 0 -0.510799 0.668669 2.425342 10 6 0 1.153759 2.073718 0.937414 11 6 0 2.425733 0.477636 -1.185103 12 1 0 1.716985 -2.065555 -1.130200 13 1 0 0.299394 -3.153330 0.607960 14 1 0 2.908481 -0.104010 -1.957018 15 1 0 2.693941 1.523743 -1.215520 16 1 0 1.829114 2.644598 0.316256 17 8 0 -1.908956 1.562256 -0.591429 18 16 0 -1.678262 0.170125 -0.549709 19 8 0 -1.048333 -0.768807 -1.397911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349667 0.000000 3 C 2.472586 1.474738 0.000000 4 C 2.876176 2.525643 1.487539 0.000000 5 C 2.435119 2.828938 2.527587 1.475447 0.000000 6 C 1.456273 2.439311 2.880184 2.474244 1.348717 7 H 4.045145 2.704370 2.138052 3.488350 4.665051 8 H 1.089419 2.135978 3.473158 3.964234 3.392478 9 H 2.133705 1.090891 2.187783 3.497643 3.919516 10 C 3.675422 2.442854 1.343550 2.487608 3.782106 11 C 4.218389 3.779978 2.486079 1.343247 2.443510 12 H 3.438570 3.918098 3.499406 2.189423 1.090905 13 H 2.184521 3.395885 3.966928 3.473792 2.134233 14 H 4.875878 4.661734 3.486239 2.136236 2.702270 15 H 4.920367 4.221124 2.771544 2.141171 3.454361 16 H 4.600407 3.453450 2.140809 2.772600 4.222355 17 O 4.018402 3.324496 3.236509 3.850866 4.420414 18 S 3.036502 2.789332 2.970314 3.271443 3.396217 19 O 3.208258 3.351716 3.301755 2.938005 2.662578 6 7 8 9 10 6 C 0.000000 7 H 4.880279 0.000000 8 H 2.183138 4.763093 0.000000 9 H 3.443447 2.439106 2.496258 0.000000 10 C 4.220916 1.080441 4.571459 2.637963 0.000000 11 C 3.678154 4.024888 5.305536 4.657792 2.944566 12 H 2.131343 5.615835 4.304426 5.008082 4.661098 13 H 1.088031 5.938599 2.460997 4.308941 5.306647 14 H 4.044982 5.105167 5.935536 5.611915 4.024833 15 H 4.604217 3.726935 6.003884 4.925179 2.703656 16 H 4.921438 1.801173 5.558421 3.718566 1.080669 17 O 4.530186 3.633000 4.613123 3.443000 3.461096 18 S 3.340135 4.110047 3.623022 3.234571 3.722304 19 O 2.857055 4.943383 3.901551 4.119775 4.287529 11 12 13 14 15 11 C 0.000000 12 H 2.640674 0.000000 13 H 4.573871 2.492793 0.000000 14 H 1.080375 2.439457 4.762855 0.000000 15 H 1.080371 3.720858 5.561829 1.801506 0.000000 16 H 2.702916 4.928525 6.003424 3.726614 2.085805 17 O 4.507591 5.157396 5.343415 5.277213 4.645174 18 S 4.164260 4.106450 4.036913 4.805608 4.625121 19 O 3.697031 3.065976 3.394972 4.051040 4.392456 16 17 18 19 16 H 0.000000 17 O 3.996065 0.000000 18 S 4.378882 1.411733 0.000000 19 O 4.782197 2.612458 1.413453 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2389364 0.9757051 0.8555864 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7536410593 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\Exo\E3x_exo_IRC1_vhp115.chk" B after Tr= 0.000279 -0.000093 0.000171 Rot= 1.000000 0.000067 -0.000024 -0.000068 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.705923803997E-02 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.98D-05 Max=7.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.12D-06 Max=5.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.03D-07 Max=3.19D-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 0.000503487 -0.000193702 0.000391015 2 6 0.001389067 -0.000365778 0.001099366 3 6 0.000999528 -0.000282335 0.000747590 4 6 0.001161291 -0.000325506 0.000801235 5 6 0.002017836 -0.000534740 0.001486640 6 6 0.000856151 -0.000244834 0.000614126 7 1 -0.000020409 0.000002781 -0.000035847 8 1 0.000006556 -0.000007854 -0.000002608 9 1 0.000159609 -0.000038891 0.000119708 10 6 0.000019568 -0.000073249 -0.000139827 11 6 -0.000155149 0.000010714 -0.000081017 12 1 0.000262787 -0.000048008 0.000231857 13 1 0.000057673 -0.000016092 0.000044336 14 1 -0.000017413 0.000009504 -0.000015343 15 1 -0.000108938 -0.000002692 -0.000068709 16 1 -0.000053321 -0.000000785 -0.000049690 17 8 -0.000949471 0.000582407 0.000298109 18 16 -0.002777674 0.001129272 -0.002947582 19 8 -0.003351177 0.000399789 -0.002493359 ------------------------------------------------------------------- Cartesian Forces: Max 0.003351177 RMS 0.000955646 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000075 at pt 69 Maximum DWI gradient std dev = 0.005551290 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 5.18635 # 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 -0.157830 -1.286543 1.645087 2 6 0 0.005522 0.052231 1.686876 3 6 0 0.923607 0.759596 0.775180 4 6 0 1.583678 -0.051852 -0.282412 5 6 0 1.288386 -1.497090 -0.303155 6 6 0 0.501427 -2.084963 0.620633 7 1 0 0.678556 2.671448 1.700490 8 1 0 -0.797126 -1.811121 2.354218 9 1 0 -0.497476 0.665614 2.435715 10 6 0 1.154126 2.073357 0.936634 11 6 0 2.425011 0.477639 -1.185856 12 1 0 1.741413 -2.071427 -1.112459 13 1 0 0.305139 -3.155173 0.612458 14 1 0 2.907310 -0.103478 -1.958435 15 1 0 2.685541 1.525501 -1.221880 16 1 0 1.825337 2.645188 0.311859 17 8 0 -1.914357 1.565656 -0.589795 18 16 0 -1.686233 0.173275 -0.558014 19 8 0 -1.067385 -0.766520 -1.412177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349350 0.000000 3 C 2.472434 1.474597 0.000000 4 C 2.876206 2.525769 1.487495 0.000000 5 C 2.435471 2.829551 2.527548 1.475242 0.000000 6 C 1.456572 2.439343 2.879867 2.473923 1.348437 7 H 4.045776 2.704341 2.138090 3.488196 4.665104 8 H 1.089379 2.135806 3.473164 3.964223 3.392580 9 H 2.133393 1.090874 2.187621 3.497738 3.920204 10 C 3.675876 2.442767 1.343568 2.487389 3.781956 11 C 4.218726 3.779881 2.485836 1.343285 2.443488 12 H 3.439074 3.919122 3.499526 2.189187 1.090904 13 H 2.184593 3.395819 3.966661 3.473622 2.134095 14 H 4.876485 4.661858 3.486062 2.136287 2.702411 15 H 4.920555 4.220651 2.771150 2.141203 3.454295 16 H 4.600974 3.453380 2.140851 2.772289 4.221970 17 O 4.026801 3.340603 3.250681 3.866143 4.440736 18 S 3.052988 2.813577 2.988719 3.289217 3.421027 19 O 3.231807 3.380179 3.328304 2.969049 2.704315 6 7 8 9 10 6 C 0.000000 7 H 4.880667 0.000000 8 H 2.183242 4.764286 0.000000 9 H 3.443545 2.438643 2.496127 0.000000 10 C 4.221078 1.080443 4.572319 2.637570 0.000000 11 C 3.678384 4.024165 5.305913 4.657472 2.943880 12 H 2.131046 5.615801 4.304624 5.009347 4.660786 13 H 1.088093 5.939089 2.460730 4.308930 5.306920 14 H 4.045510 5.104439 5.936149 5.611829 4.024138 15 H 4.604417 3.725780 6.004206 4.924328 2.702695 16 H 4.921626 1.801137 5.559427 3.718190 1.080675 17 O 4.541825 3.631995 4.617147 3.459962 3.464583 18 S 3.357783 4.115087 3.634479 3.258520 3.729869 19 O 2.886483 4.955465 3.917903 4.145127 4.303130 11 12 13 14 15 11 C 0.000000 12 H 2.640157 0.000000 13 H 4.574398 2.492534 0.000000 14 H 1.080364 2.438815 4.763783 0.000000 15 H 1.080365 3.720382 5.562358 1.801462 0.000000 16 H 2.702042 4.927696 6.003795 3.725596 2.084708 17 O 4.513224 5.183262 5.353299 5.282770 4.643297 18 S 4.170030 4.134592 4.051436 4.810240 4.624029 19 O 3.714294 3.111584 3.418864 4.066476 4.401594 16 17 18 19 16 H 0.000000 17 O 3.995458 0.000000 18 S 4.381570 1.411303 0.000000 19 O 4.793735 2.613947 1.412721 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2364253 0.9672858 0.8498590 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2698504528 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\Exo\E3x_exo_IRC1_vhp115.chk" B after Tr= 0.000306 -0.000106 0.000194 Rot= 1.000000 0.000067 -0.000021 -0.000065 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758094944433E-02 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.03D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.24D-08 Max=7.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.32D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000534707 -0.000187241 0.000395417 2 6 0.001209160 -0.000318037 0.000941757 3 6 0.000891795 -0.000247349 0.000658812 4 6 0.001040404 -0.000286584 0.000711105 5 6 0.001799481 -0.000464741 0.001324618 6 6 0.000871397 -0.000233502 0.000622950 7 1 -0.000014170 -0.000000179 -0.000027011 8 1 0.000015790 -0.000008637 0.000004220 9 1 0.000133368 -0.000032957 0.000099733 10 6 0.000064203 -0.000083128 -0.000075372 11 6 -0.000092831 -0.000025298 -0.000039938 12 1 0.000228943 -0.000040423 0.000203855 13 1 0.000066170 -0.000017155 0.000050047 14 1 -0.000010964 0.000004120 -0.000009557 15 1 -0.000090817 -0.000007255 -0.000057263 16 1 -0.000039685 -0.000002516 -0.000036962 17 8 -0.000871354 0.000524634 0.000253188 18 16 -0.002614887 0.001022452 -0.002699452 19 8 -0.003120709 0.000403796 -0.002320149 ------------------------------------------------------------------- Cartesian Forces: Max 0.003120709 RMS 0.000878872 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000066 at pt 69 Maximum DWI gradient std dev = 0.005348514 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 5.49143 # 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 -0.153187 -1.288059 1.648589 2 6 0 0.015295 0.049672 1.694390 3 6 0 0.930755 0.757297 0.780457 4 6 0 1.591815 -0.054330 -0.276321 5 6 0 1.303019 -1.500753 -0.292321 6 6 0 0.508911 -2.086998 0.626022 7 1 0 0.677335 2.671670 1.698327 8 1 0 -0.795357 -1.812342 2.355278 9 1 0 -0.485314 0.662727 2.445068 10 6 0 1.154894 2.072851 0.936279 11 6 0 2.424702 0.477368 -1.186317 12 1 0 1.764684 -2.076935 -1.095401 13 1 0 0.312235 -3.157195 0.617868 14 1 0 2.906648 -0.103367 -1.959389 15 1 0 2.677997 1.526799 -1.227682 16 1 0 1.822407 2.645535 0.308329 17 8 0 -1.919784 1.569023 -0.588287 18 16 0 -1.694452 0.176399 -0.566329 19 8 0 -1.086761 -0.764023 -1.426704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349076 0.000000 3 C 2.472258 1.474474 0.000000 4 C 2.876178 2.525853 1.487454 0.000000 5 C 2.435756 2.830030 2.527494 1.475060 0.000000 6 C 1.456819 2.439349 2.879551 2.473589 1.348200 7 H 4.046194 2.704290 2.138114 3.488063 4.665113 8 H 1.089342 2.135656 3.473121 3.964154 3.392646 9 H 2.133132 1.090855 2.187493 3.497799 3.920725 10 C 3.676163 2.442677 1.343578 2.487207 3.781805 11 C 4.218878 3.779767 2.485646 1.343314 2.443433 12 H 3.439482 3.919917 3.499593 2.188997 1.090897 13 H 2.184645 3.395742 3.966390 3.473424 2.133986 14 H 4.876842 4.661914 3.485922 2.136331 2.702486 15 H 4.920565 4.220236 2.770850 2.141225 3.454206 16 H 4.601350 3.453306 2.140886 2.772049 4.221641 17 O 4.035764 3.356125 3.264649 3.881227 4.460670 18 S 3.070179 2.837278 3.007157 3.307098 3.445686 19 O 3.256318 3.408498 3.355048 3.000303 2.746023 6 7 8 9 10 6 C 0.000000 7 H 4.880894 0.000000 8 H 2.183318 4.765162 0.000000 9 H 3.443603 2.438283 2.496028 0.000000 10 C 4.221125 1.080446 4.572938 2.637267 0.000000 11 C 3.678423 4.023608 5.306076 4.657200 2.943364 12 H 2.130812 5.615736 4.304765 5.010306 4.660504 13 H 1.088150 5.939390 2.460484 4.308892 5.307056 14 H 4.045773 5.103877 5.936480 5.611734 4.023614 15 H 4.604419 3.724904 6.004303 4.923642 2.701989 16 H 4.921693 1.801102 5.560158 3.717897 1.080677 17 O 4.554074 3.631730 4.621963 3.475675 3.468687 18 S 3.376311 4.120730 3.646814 3.281317 3.738066 19 O 2.917211 4.968082 3.935388 4.169889 4.319324 11 12 13 14 15 11 C 0.000000 12 H 2.639764 0.000000 13 H 4.574674 2.492360 0.000000 14 H 1.080355 2.438346 4.764357 0.000000 15 H 1.080359 3.720019 5.562615 1.801421 0.000000 16 H 2.701421 4.927019 6.004007 3.724861 2.083970 17 O 4.519282 5.208212 5.364126 5.288786 4.642219 18 S 4.176409 4.162097 4.067182 4.815497 4.623773 19 O 3.732186 3.156618 3.444523 4.082590 4.411449 16 17 18 19 16 H 0.000000 17 O 3.995847 0.000000 18 S 4.385198 1.410906 0.000000 19 O 4.806109 2.615334 1.412065 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2340413 0.9587586 0.8440318 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7849812052 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\Exo\E3x_exo_IRC1_vhp115.chk" B after Tr= 0.000336 -0.000118 0.000218 Rot= 1.000000 0.000065 -0.000019 -0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.805781245418E-02 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=7.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.92D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.13D-08 Max=7.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000557340 -0.000182178 0.000399576 2 6 0.001050678 -0.000275348 0.000805178 3 6 0.000792856 -0.000217559 0.000578210 4 6 0.000927987 -0.000252504 0.000628972 5 6 0.001601306 -0.000402627 0.001175697 6 6 0.000875227 -0.000223696 0.000626479 7 1 -0.000008135 -0.000002387 -0.000019201 8 1 0.000023526 -0.000009528 0.000010381 9 1 0.000110411 -0.000027529 0.000082409 10 6 0.000105250 -0.000089476 -0.000020990 11 6 -0.000036487 -0.000051361 -0.000004285 12 1 0.000198997 -0.000034075 0.000177792 13 1 0.000072512 -0.000017846 0.000054538 14 1 -0.000004883 0.000000077 -0.000004499 15 1 -0.000074485 -0.000010296 -0.000046987 16 1 -0.000027496 -0.000003798 -0.000026210 17 8 -0.000800144 0.000471494 0.000211329 18 16 -0.002464053 0.000923798 -0.002475699 19 8 -0.002900409 0.000404838 -0.002152692 ------------------------------------------------------------------- Cartesian Forces: Max 0.002900409 RMS 0.000808787 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 68 Maximum DWI gradient std dev = 0.005081862 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 5.79652 # 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 -0.147927 -1.289646 1.652441 2 6 0 0.024570 0.047222 1.701413 3 6 0 0.937698 0.755101 0.785520 4 6 0 1.599746 -0.056707 -0.270444 5 6 0 1.317216 -1.504247 -0.281812 6 6 0 0.517096 -2.089107 0.631890 7 1 0 0.676667 2.671640 1.696742 8 1 0 -0.792563 -1.813678 2.357013 9 1 0 -0.474305 0.660028 2.453420 10 6 0 1.156090 2.072208 0.936344 11 6 0 2.424823 0.476857 -1.186473 12 1 0 1.786749 -2.082078 -1.079110 13 1 0 0.320621 -3.159396 0.624176 14 1 0 2.906541 -0.103624 -1.959868 15 1 0 2.671346 1.527682 -1.232886 16 1 0 1.820359 2.645641 0.305646 17 8 0 -1.925237 1.572347 -0.586920 18 16 0 -1.702927 0.179488 -0.574660 19 8 0 -1.106402 -0.761320 -1.441436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348840 0.000000 3 C 2.472069 1.474366 0.000000 4 C 2.876106 2.525906 1.487414 0.000000 5 C 2.435987 2.830401 2.527426 1.474898 0.000000 6 C 1.457023 2.439336 2.879240 2.473254 1.348000 7 H 4.046444 2.704223 2.138126 3.487947 4.665084 8 H 1.089306 2.135525 3.473042 3.964041 3.392685 9 H 2.132913 1.090835 2.187392 3.497833 3.921113 10 C 3.676318 2.442588 1.343582 2.487056 3.781652 11 C 4.218887 3.779642 2.485502 1.343336 2.443354 12 H 3.439810 3.920524 3.499617 2.188844 1.090887 13 H 2.184681 3.395657 3.966120 3.473210 2.133901 14 H 4.877007 4.661919 3.485815 2.136368 2.702512 15 H 4.920442 4.219869 2.770628 2.141240 3.454100 16 H 4.601575 3.453232 2.140914 2.771865 4.221354 17 O 4.045315 3.371086 3.278396 3.896086 4.480181 18 S 3.088099 2.860463 3.025611 3.325055 3.470156 19 O 3.281748 3.436617 3.381894 3.031656 2.787577 6 7 8 9 10 6 C 0.000000 7 H 4.880992 0.000000 8 H 2.183373 4.765782 0.000000 9 H 3.443630 2.438008 2.495957 0.000000 10 C 4.221083 1.080449 4.573364 2.637036 0.000000 11 C 3.678319 4.023189 5.306074 4.656965 2.942989 12 H 2.130631 5.615645 4.304862 5.011016 4.660244 13 H 1.088201 5.939541 2.460256 4.308833 5.307084 14 H 4.045837 5.103452 5.936591 5.611630 4.023229 15 H 4.604274 3.724259 6.004226 4.923088 2.701494 16 H 4.921663 1.801070 5.560665 3.717671 1.080676 17 O 4.566917 3.632281 4.627619 3.490157 3.473438 18 S 3.395701 4.127052 3.660079 3.302983 3.746932 19 O 2.949142 4.981236 3.954006 4.194005 4.336079 11 12 13 14 15 11 C 0.000000 12 H 2.639472 0.000000 13 H 4.574763 2.492254 0.000000 14 H 1.080347 2.438021 4.764662 0.000000 15 H 1.080353 3.719748 5.562669 1.801383 0.000000 16 H 2.701004 4.926460 6.004093 3.724353 2.083529 17 O 4.525770 5.232200 5.375874 5.295276 4.641966 18 S 4.183428 4.188913 4.084128 4.821426 4.624409 19 O 3.750685 3.200938 3.471875 4.099395 4.422036 16 17 18 19 16 H 0.000000 17 O 3.997265 0.000000 18 S 4.389806 1.410542 0.000000 19 O 4.819295 2.616618 1.411475 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2317753 0.9501411 0.8381116 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2995708548 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\Exo\E3x_exo_IRC1_vhp115.chk" B after Tr= 0.000366 -0.000128 0.000242 Rot= 1.000000 0.000064 -0.000016 -0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.849413278831E-02 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.17D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.87D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.03D-08 Max=7.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.26D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000571354 -0.000177403 0.000402286 2 6 0.000913290 -0.000238117 0.000688777 3 6 0.000703741 -0.000192281 0.000506541 4 6 0.000825050 -0.000222849 0.000555185 5 6 0.001422068 -0.000348070 0.001040093 6 6 0.000867637 -0.000214369 0.000623601 7 1 -0.000002564 -0.000003952 -0.000012476 8 1 0.000029782 -0.000010372 0.000015742 9 1 0.000090848 -0.000022795 0.000067660 10 6 0.000141155 -0.000092793 0.000023541 11 6 0.000012572 -0.000069088 0.000025560 12 1 0.000172643 -0.000028803 0.000153916 13 1 0.000076709 -0.000018056 0.000057660 14 1 0.000000519 -0.000002822 -0.000000261 15 1 -0.000060009 -0.000012096 -0.000037915 16 1 -0.000016975 -0.000004705 -0.000017341 17 8 -0.000735697 0.000422678 0.000172677 18 16 -0.002323826 0.000833515 -0.002274779 19 8 -0.002688295 0.000402378 -0.001990468 ------------------------------------------------------------------- Cartesian Forces: Max 0.002688295 RMS 0.000744740 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.004780960 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 6.10160 # 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 -0.142073 -1.291311 1.656653 2 6 0 0.033376 0.044879 1.707984 3 6 0 0.944431 0.753003 0.790369 4 6 0 1.607452 -0.058986 -0.264791 5 6 0 1.330948 -1.507572 -0.271657 6 6 0 0.525922 -2.091287 0.638208 7 1 0 0.676599 2.671383 1.695730 8 1 0 -0.788763 -1.815141 2.359438 9 1 0 -0.464388 0.657521 2.460831 10 6 0 1.157728 2.071437 0.936814 11 6 0 2.425381 0.476141 -1.186326 12 1 0 1.807586 -2.086860 -1.063649 13 1 0 0.330194 -3.161767 0.631330 14 1 0 2.907003 -0.104191 -1.959881 15 1 0 2.665602 1.528199 -1.237471 16 1 0 1.819190 2.645521 0.303766 17 8 0 -1.930721 1.575620 -0.585712 18 16 0 -1.711663 0.182535 -0.583015 19 8 0 -1.126229 -0.758419 -1.456307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348636 0.000000 3 C 2.471873 1.474272 0.000000 4 C 2.876005 2.525935 1.487376 0.000000 5 C 2.436173 2.830685 2.527349 1.474754 0.000000 6 C 1.457192 2.439308 2.878938 2.472925 1.347830 7 H 4.046565 2.704147 2.138129 3.487843 4.665024 8 H 1.089272 2.135410 3.472938 3.963900 3.392703 9 H 2.132729 1.090816 2.187312 3.497846 3.921397 10 C 3.676373 2.442501 1.343581 2.486928 3.781496 11 C 4.218795 3.779511 2.485395 1.343352 2.443260 12 H 3.440074 3.920980 3.499606 2.188721 1.090876 13 H 2.184704 3.395565 3.965855 3.472991 2.133836 14 H 4.877031 4.661887 3.485735 2.136400 2.702504 15 H 4.920226 4.219545 2.770468 2.141249 3.453984 16 H 4.601684 3.453158 2.140937 2.771723 4.221098 17 O 4.055460 3.385541 3.291929 3.910702 4.499243 18 S 3.106758 2.883190 3.044085 3.343070 3.494408 19 O 3.308029 3.464493 3.408751 3.062993 2.828842 6 7 8 9 10 6 C 0.000000 7 H 4.880992 0.000000 8 H 2.183411 4.766203 0.000000 9 H 3.443634 2.437801 2.495908 0.000000 10 C 4.220973 1.080451 4.573639 2.636864 0.000000 11 C 3.678119 4.022881 5.305953 4.656760 2.942725 12 H 2.130493 5.615530 4.304925 5.011532 4.660000 13 H 1.088248 5.939578 2.460045 4.308758 5.307029 14 H 4.045759 5.103137 5.936544 5.611522 4.022954 15 H 4.604029 3.723798 6.004025 4.922638 2.701167 16 H 4.921559 1.801041 5.560999 3.717500 1.080673 17 O 4.580314 3.633701 4.634138 3.503493 3.478855 18 S 3.415909 4.134106 3.674300 3.323598 3.756492 19 O 2.982135 4.994904 3.973720 4.217451 4.353340 11 12 13 14 15 11 C 0.000000 12 H 2.639260 0.000000 13 H 4.574719 2.492201 0.000000 14 H 1.080340 2.437812 4.764776 0.000000 15 H 1.080346 3.719551 5.562583 1.801346 0.000000 16 H 2.700750 4.925991 6.004082 3.724024 2.083322 17 O 4.532683 5.255199 5.388485 5.302233 4.642545 18 S 4.191100 4.215005 4.102215 4.828048 4.625967 19 O 3.769743 3.244411 3.500782 4.116863 4.433340 16 17 18 19 16 H 0.000000 17 O 3.999711 0.000000 18 S 4.395407 1.410206 0.000000 19 O 4.833235 2.617802 1.410945 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2296177 0.9414527 0.8321075 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.8142420947 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\Exo\E3x_exo_IRC1_vhp115.chk" B after Tr= 0.000396 -0.000137 0.000266 Rot= 1.000000 0.000062 -0.000014 -0.000057 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.889375885271E-02 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.83D-07 Max=3.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.93D-08 Max=7.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=2.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000577111 -0.000172058 0.000402683 2 6 0.000796180 -0.000206410 0.000591341 3 6 0.000624906 -0.000170807 0.000444029 4 6 0.000732143 -0.000197129 0.000489721 5 6 0.001260618 -0.000300637 0.000917806 6 6 0.000849264 -0.000204739 0.000613769 7 1 0.000002357 -0.000004985 -0.000006833 8 1 0.000034627 -0.000011046 0.000020218 9 1 0.000074656 -0.000018854 0.000055387 10 6 0.000170861 -0.000093649 0.000058813 11 6 0.000053602 -0.000080131 0.000049616 12 1 0.000149551 -0.000024447 0.000132390 13 1 0.000078860 -0.000017753 0.000059359 14 1 0.000005049 -0.000004780 0.000003130 15 1 -0.000047422 -0.000012935 -0.000030052 16 1 -0.000008230 -0.000005315 -0.000010216 17 8 -0.000677646 0.000377904 0.000137157 18 16 -0.002193108 0.000751494 -0.002094563 19 8 -0.002483378 0.000396277 -0.001833755 ------------------------------------------------------------------- Cartesian Forces: Max 0.002483378 RMS 0.000686100 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.004474692 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 6.40669 # 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 -0.135654 -1.293054 1.661228 2 6 0 0.041767 0.042634 1.714160 3 6 0 0.950965 0.750993 0.795018 4 6 0 1.614926 -0.061173 -0.259364 5 6 0 1.344201 -1.510733 -0.261875 6 6 0 0.535309 -2.093531 0.644932 7 1 0 0.677146 2.670925 1.695273 8 1 0 -0.783992 -1.816736 2.362553 9 1 0 -0.455451 0.655198 2.467403 10 6 0 1.159805 2.070552 0.937662 11 6 0 2.426364 0.475256 -1.185884 12 1 0 1.827195 -2.091294 -1.049052 13 1 0 0.340814 -3.164287 0.639247 14 1 0 2.908020 -0.105011 -1.959457 15 1 0 2.660754 1.528399 -1.241435 16 1 0 1.818862 2.645192 0.302622 17 8 0 -1.936240 1.578837 -0.584677 18 16 0 -1.720664 0.185535 -0.591406 19 8 0 -1.146160 -0.755335 -1.471251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348459 0.000000 3 C 2.471677 1.474189 0.000000 4 C 2.875888 2.525945 1.487340 0.000000 5 C 2.436325 2.830900 2.527264 1.474626 0.000000 6 C 1.457331 2.439269 2.878648 2.472611 1.347686 7 H 4.046595 2.704067 2.138124 3.487750 4.664939 8 H 1.089240 2.135310 3.472819 3.963743 3.392708 9 H 2.132574 1.090796 2.187248 3.497843 3.921602 10 C 3.676357 2.442419 1.343577 2.486817 3.781335 11 C 4.218637 3.779380 2.485318 1.343364 2.443159 12 H 3.440287 3.921319 3.499567 2.188619 1.090863 13 H 2.184715 3.395469 3.965597 3.472776 2.133786 14 H 4.876962 4.661831 3.485677 2.136430 2.702475 15 H 4.919954 4.219257 2.770358 2.141252 3.453864 16 H 4.601708 3.453087 2.140955 2.771612 4.220862 17 O 4.066196 3.399571 3.305274 3.925078 4.517846 18 S 3.126153 2.905549 3.062599 3.361142 3.518424 19 O 3.335069 3.492100 3.435539 3.094208 2.869688 6 7 8 9 10 6 C 0.000000 7 H 4.880920 0.000000 8 H 2.183436 4.766476 0.000000 9 H 3.443620 2.437646 2.495875 0.000000 10 C 4.220815 1.080454 4.573802 2.636737 0.000000 11 C 3.677859 4.022659 5.305753 4.656580 2.942548 12 H 2.130389 5.615395 4.304965 5.011900 4.659765 13 H 1.088291 5.939529 2.459851 4.308672 5.306914 14 H 4.045592 5.102908 5.936391 5.611412 4.022765 15 H 4.603724 3.723482 6.003743 4.922265 2.700971 16 H 4.921401 1.801014 5.561202 3.717371 1.080668 17 O 4.594211 3.636017 4.641525 3.515827 3.484938 18 S 3.436871 4.141927 3.689487 3.343301 3.766754 19 O 3.016013 5.009049 3.994469 4.240245 4.371038 11 12 13 14 15 11 C 0.000000 12 H 2.639111 0.000000 13 H 4.574592 2.492186 0.000000 14 H 1.080333 2.437692 4.764764 0.000000 15 H 1.080340 3.719410 5.562408 1.801312 0.000000 16 H 2.700617 4.925586 6.003997 3.723827 2.083296 17 O 4.540006 5.277210 5.401868 5.309635 4.643946 18 S 4.199426 4.240364 4.121347 4.835359 4.628460 19 O 3.789289 3.286925 3.531053 4.134929 4.445318 16 17 18 19 16 H 0.000000 17 O 4.003149 0.000000 18 S 4.401982 1.409897 0.000000 19 O 4.847841 2.618892 1.410467 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2275585 0.9327125 0.8260303 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3296090390 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\Exo\E3x_exo_IRC1_vhp115.chk" B after Tr= 0.000425 -0.000144 0.000288 Rot= 1.000000 0.000060 -0.000012 -0.000054 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.926008697064E-02 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.54D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.84D-08 Max=7.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.20D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.17D-09 Max=2.55D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000575294 -0.000165640 0.000400291 2 6 0.000698112 -0.000179953 0.000511354 3 6 0.000556310 -0.000152473 0.000390516 4 6 0.000649373 -0.000174844 0.000432268 5 6 0.001115779 -0.000259773 0.000808510 6 6 0.000821311 -0.000194338 0.000597062 7 1 0.000006520 -0.000005607 -0.000002217 8 1 0.000038164 -0.000011476 0.000023777 9 1 0.000061666 -0.000015713 0.000045434 10 6 0.000193877 -0.000092578 0.000085656 11 6 0.000086387 -0.000086006 0.000068187 12 1 0.000129388 -0.000020860 0.000113271 13 1 0.000079137 -0.000016978 0.000059674 14 1 0.000008617 -0.000006001 0.000005712 15 1 -0.000036676 -0.000013078 -0.000023350 16 1 -0.000001279 -0.000005685 -0.000004669 17 8 -0.000625467 0.000336886 0.000104605 18 16 -0.002070981 0.000677383 -0.001932746 19 8 -0.002285532 0.000386733 -0.001683334 ------------------------------------------------------------------- Cartesian Forces: Max 0.002285532 RMS 0.000632298 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000043 at pt 68 Maximum DWI gradient std dev = 0.004185923 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 6.71178 # 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 -0.128711 -1.294871 1.666158 2 6 0 0.049817 0.040477 1.720013 3 6 0 0.957326 0.749061 0.799493 4 6 0 1.622174 -0.063274 -0.254152 5 6 0 1.356965 -1.513738 -0.252474 6 6 0 0.545166 -2.095827 0.652006 7 1 0 0.678308 2.670295 1.695339 8 1 0 -0.778308 -1.818458 2.366340 9 1 0 -0.447337 0.653040 2.473270 10 6 0 1.162303 2.069568 0.938861 11 6 0 2.427750 0.474234 -1.185164 12 1 0 1.845600 -2.095400 -1.035327 13 1 0 0.352314 -3.166926 0.647818 14 1 0 2.909554 -0.106031 -1.958638 15 1 0 2.656770 1.528328 -1.244794 16 1 0 1.819307 2.644680 0.302133 17 8 0 -1.941804 1.581989 -0.583833 18 16 0 -1.729936 0.188484 -0.599848 19 8 0 -1.166106 -0.752082 -1.486204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348305 0.000000 3 C 2.471485 1.474116 0.000000 4 C 2.875764 2.525945 1.487306 0.000000 5 C 2.436449 2.831064 2.527173 1.474511 0.000000 6 C 1.457445 2.439222 2.878370 2.472314 1.347564 7 H 4.046563 2.703988 2.138114 3.487664 4.664835 8 H 1.089209 2.135221 3.472692 3.963580 3.392703 9 H 2.132442 1.090776 2.187196 3.497829 3.921749 10 C 3.676293 2.442342 1.343570 2.486720 3.781171 11 C 4.218443 3.779254 2.485264 1.343373 2.443056 12 H 3.440461 3.921569 3.499507 2.188536 1.090850 13 H 2.184718 3.395370 3.965349 3.472571 2.133748 14 H 4.876837 4.661762 3.485637 2.136457 2.702437 15 H 4.919654 4.219002 2.770285 2.141252 3.453746 16 H 4.601673 3.453021 2.140970 2.771521 4.220638 17 O 4.077510 3.413285 3.318481 3.939228 4.535990 18 S 3.146275 2.927657 3.081197 3.379279 3.542201 19 O 3.362767 3.519438 3.462197 3.125206 2.910000 6 7 8 9 10 6 C 0.000000 7 H 4.880798 0.000000 8 H 2.183451 4.766642 0.000000 9 H 3.443593 2.437533 2.495853 0.000000 10 C 4.220623 1.080455 4.573885 2.636646 0.000000 11 C 3.677571 4.022503 5.305509 4.656418 2.942436 12 H 2.130310 5.615243 4.304989 5.012159 4.659536 13 H 1.088330 5.939421 2.459673 4.308579 5.306756 14 H 4.045377 5.102744 5.936175 5.611302 4.022638 15 H 4.603392 3.723276 6.003418 4.921951 2.700874 16 H 4.921204 1.800989 5.561309 3.717276 1.080662 17 O 4.608541 3.639233 4.649762 3.527357 3.491677 18 S 3.458512 4.150531 3.705628 3.362279 3.777717 19 O 3.050582 5.023619 4.016173 4.262444 4.389093 11 12 13 14 15 11 C 0.000000 12 H 2.639009 0.000000 13 H 4.574418 2.492198 0.000000 14 H 1.080326 2.437640 4.764679 0.000000 15 H 1.080334 3.719312 5.562185 1.801279 0.000000 16 H 2.700572 4.925225 6.003859 3.723726 2.083403 17 O 4.547716 5.298251 5.415915 5.317441 4.646142 18 S 4.208396 4.265000 4.141402 4.843338 4.631882 19 O 3.809236 3.328389 3.562460 4.153502 4.457907 16 17 18 19 16 H 0.000000 17 O 4.007519 0.000000 18 S 4.409489 1.409610 0.000000 19 O 4.863007 2.619898 1.410034 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2255876 0.9239381 0.8198907 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8462024629 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\Exo\E3x_exo_IRC1_vhp115.chk" B after Tr= 0.000452 -0.000149 0.000308 Rot= 1.000000 0.000057 -0.000010 -0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.959610251044E-02 A.U. after 13 cycles NFock= 12 Conv=0.97D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.45D-06 Max=5.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.75D-08 Max=7.01D-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 0.000566906 -0.000158012 0.000395015 2 6 0.000617440 -0.000158215 0.000447008 3 6 0.000497510 -0.000136703 0.000345491 4 6 0.000576454 -0.000155515 0.000382349 5 6 0.000986342 -0.000224803 0.000711568 6 6 0.000785299 -0.000182996 0.000574112 7 1 0.000009886 -0.000005913 0.000001451 8 1 0.000040534 -0.000011630 0.000026442 9 1 0.000051581 -0.000013300 0.000037619 10 6 0.000210206 -0.000090052 0.000105069 11 6 0.000111197 -0.000088049 0.000081812 12 1 0.000111826 -0.000017907 0.000096518 13 1 0.000077772 -0.000015830 0.000058728 14 1 0.000011218 -0.000006666 0.000007547 15 1 -0.000027669 -0.000012742 -0.000017726 16 1 0.000003968 -0.000005863 -0.000000514 17 8 -0.000578561 0.000299362 0.000074816 18 16 -0.001956654 0.000610669 -0.001787031 19 8 -0.002095255 0.000374165 -0.001540273 ------------------------------------------------------------------- Cartesian Forces: Max 0.002095255 RMS 0.000582855 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.003927967 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 7.01688 # 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 -0.121285 -1.296755 1.671433 2 6 0 0.057615 0.038392 1.725627 3 6 0 0.963548 0.747195 0.803828 4 6 0 1.629210 -0.065297 -0.249137 5 6 0 1.369244 -1.516595 -0.243452 6 6 0 0.555396 -2.098159 0.659367 7 1 0 0.680060 2.669519 1.695892 8 1 0 -0.771776 -1.820298 2.370772 9 1 0 -0.439860 0.651020 2.478590 10 6 0 1.165195 2.068501 0.940375 11 6 0 2.429507 0.473102 -1.184188 12 1 0 1.862843 -2.099200 -1.022463 13 1 0 0.364510 -3.169651 0.656919 14 1 0 2.911546 -0.107206 -1.957474 15 1 0 2.653600 1.528030 -1.247574 16 1 0 1.820434 2.644013 0.302202 17 8 0 -1.947423 1.585071 -0.583195 18 16 0 -1.739486 0.191379 -0.608356 19 8 0 -1.185986 -0.748676 -1.501114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348169 0.000000 3 C 2.471301 1.474052 0.000000 4 C 2.875641 2.525936 1.487274 0.000000 5 C 2.436554 2.831188 2.527079 1.474408 0.000000 6 C 1.457540 2.439169 2.878106 2.472040 1.347460 7 H 4.046489 2.703913 2.138100 3.487584 4.664717 8 H 1.089179 2.135142 3.472561 3.963419 3.392694 9 H 2.132327 1.090756 2.187152 3.497808 3.921853 10 C 3.676197 2.442272 1.343561 2.486633 3.781005 11 C 4.218234 3.779135 2.485230 1.343379 2.442956 12 H 3.440604 3.921753 3.499434 2.188465 1.090837 13 H 2.184714 3.395270 3.965111 3.472379 2.133718 14 H 4.876685 4.661690 3.485611 2.136482 2.702396 15 H 4.919350 4.218777 2.770240 2.141248 3.453632 16 H 4.601599 3.452959 2.140981 2.771444 4.220423 17 O 4.089382 3.426814 3.331610 3.953178 4.553685 18 S 3.167105 2.949653 3.099934 3.397504 3.565745 19 O 3.391023 3.546530 3.488680 3.155912 2.949681 6 7 8 9 10 6 C 0.000000 7 H 4.880642 0.000000 8 H 2.183460 4.766733 0.000000 9 H 3.443558 2.437453 2.495838 0.000000 10 C 4.220411 1.080456 4.573910 2.636582 0.000000 11 C 3.677277 4.022396 5.305246 4.656272 2.942371 12 H 2.130252 5.615079 4.305002 5.012338 4.659311 13 H 1.088365 5.939271 2.459509 4.308482 5.306569 14 H 4.045145 5.102628 5.935930 5.611194 4.022558 15 H 4.603057 3.723151 6.003077 4.921682 2.700848 16 H 4.920983 1.800965 5.561349 3.717205 1.080655 17 O 4.623229 3.643341 4.658821 3.538323 3.499052 18 S 3.480745 4.159921 3.722702 3.380759 3.789370 19 O 3.085643 5.038554 4.038744 4.284145 4.407426 11 12 13 14 15 11 C 0.000000 12 H 2.638939 0.000000 13 H 4.574225 2.492226 0.000000 14 H 1.080320 2.437635 4.764558 0.000000 15 H 1.080328 3.719243 5.561945 1.801247 0.000000 16 H 2.700588 4.924896 6.003684 3.723690 2.083600 17 O 4.555786 5.318359 5.430497 5.325601 4.649094 18 S 4.217992 4.288941 4.162240 4.851945 4.636210 19 O 3.829487 3.368736 3.594755 4.172471 4.471028 16 17 18 19 16 H 0.000000 17 O 4.012734 0.000000 18 S 4.417868 1.409343 0.000000 19 O 4.878610 2.620828 1.409640 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2236946 0.9151443 0.8136992 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.3644302150 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\Exo\E3x_exo_IRC1_vhp115.chk" B after Tr= 0.000476 -0.000153 0.000326 Rot= 1.000000 0.000055 -0.000010 -0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.990444407159E-02 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.36D-06 Max=4.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.31D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.67D-08 Max=6.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.15D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.11D-09 Max=2.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000553104 -0.000149306 0.000387085 2 6 0.000552232 -0.000140490 0.000396342 3 6 0.000447732 -0.000123034 0.000308199 4 6 0.000512746 -0.000138694 0.000339312 5 6 0.000870964 -0.000194989 0.000626063 6 6 0.000743027 -0.000170799 0.000545965 7 1 0.000012483 -0.000005989 0.000004284 8 1 0.000041900 -0.000011524 0.000028297 9 1 0.000044039 -0.000011493 0.000031728 10 6 0.000220266 -0.000086440 0.000118128 11 6 0.000128707 -0.000087362 0.000091181 12 1 0.000096558 -0.000015470 0.000082002 13 1 0.000075036 -0.000014445 0.000056707 14 1 0.000012916 -0.000006928 0.000008730 15 1 -0.000020245 -0.000012109 -0.000013068 16 1 0.000007673 -0.000005881 0.000002439 17 8 -0.000536336 0.000265119 0.000047642 18 16 -0.001849373 0.000550715 -0.001655371 19 8 -0.001913431 0.000359118 -0.001405667 ------------------------------------------------------------------- Cartesian Forces: Max 0.001913431 RMS 0.000537383 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.003705918 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 7.32198 # 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 -0.113419 -1.298695 1.677038 2 6 0 0.065262 0.036365 1.731094 3 6 0 0.969677 0.745384 0.808065 4 6 0 1.636055 -0.067251 -0.244296 5 6 0 1.381045 -1.519314 -0.234802 6 6 0 0.565896 -2.100508 0.666949 7 1 0 0.682370 2.668622 1.696891 8 1 0 -0.764464 -1.822242 2.375815 9 1 0 -0.432813 0.649105 2.483542 10 6 0 1.168445 2.067367 0.942169 11 6 0 2.431597 0.471885 -1.182979 12 1 0 1.878971 -2.102720 -1.010435 13 1 0 0.377211 -3.172424 0.666417 14 1 0 2.913923 -0.108495 -1.956023 15 1 0 2.651189 1.527541 -1.249810 16 1 0 1.822133 2.643222 0.302728 17 8 0 -1.953108 1.588079 -0.582780 18 16 0 -1.749321 0.194217 -0.616946 19 8 0 -1.205721 -0.745132 -1.515938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348049 0.000000 3 C 2.471127 1.473994 0.000000 4 C 2.875524 2.525924 1.487245 0.000000 5 C 2.436642 2.831284 2.526984 1.474316 0.000000 6 C 1.457619 2.439112 2.877855 2.471789 1.347371 7 H 4.046391 2.703843 2.138084 3.487509 4.664589 8 H 1.089151 2.135071 3.472432 3.963264 3.392682 9 H 2.132226 1.090736 2.187115 3.497782 3.921927 10 C 3.676082 2.442209 1.343552 2.486553 3.780838 11 C 4.218028 3.779027 2.485210 1.343384 2.442862 12 H 3.440724 3.921889 3.499350 2.188404 1.090826 13 H 2.184704 3.395170 3.964883 3.472203 2.133695 14 H 4.876527 4.661619 3.485597 2.136507 2.702357 15 H 4.919056 4.218580 2.770217 2.141242 3.453525 16 H 4.601499 3.452901 2.140989 2.771375 4.220213 17 O 4.101792 3.440298 3.344736 3.966961 4.570947 18 S 3.188624 2.971687 3.118877 3.415846 3.589069 19 O 3.419744 3.573424 3.514966 3.186266 2.988649 6 7 8 9 10 6 C 0.000000 7 H 4.880466 0.000000 8 H 2.183463 4.766773 0.000000 9 H 3.443515 2.437397 2.495827 0.000000 10 C 4.220188 1.080455 4.573897 2.636537 0.000000 11 C 3.676993 4.022326 5.304982 4.656139 2.942341 12 H 2.130208 5.614906 4.305009 5.012460 4.659091 13 H 1.088397 5.939093 2.459360 4.308383 5.306364 14 H 4.044914 5.102548 5.935679 5.611091 4.022510 15 H 4.602733 3.723085 6.002740 4.921446 2.700872 16 H 4.920747 1.800942 5.561343 3.717153 1.080648 17 O 4.638197 3.648318 4.668666 3.548986 3.507033 18 S 3.503481 4.170090 3.740677 3.398992 3.801696 19 O 3.121003 5.053799 4.062095 4.305476 4.425958 11 12 13 14 15 11 C 0.000000 12 H 2.638893 0.000000 13 H 4.574031 2.492265 0.000000 14 H 1.080313 2.437662 4.764427 0.000000 15 H 1.080323 3.719196 5.561707 1.801216 0.000000 16 H 2.700644 4.924591 6.003483 3.723696 2.083856 17 O 4.564184 5.337576 5.445482 5.334056 4.652757 18 S 4.228188 4.312222 4.183711 4.861133 4.641418 19 O 3.849945 3.407917 3.627684 4.191712 4.484598 16 17 18 19 16 H 0.000000 17 O 4.018694 0.000000 18 S 4.427043 1.409094 0.000000 19 O 4.894527 2.621688 1.409278 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2218692 0.9063437 0.8074658 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8845678994 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\Exo\E3x_exo_IRC1_vhp115.chk" B after Tr= 0.000498 -0.000156 0.000342 Rot= 1.000000 0.000052 -0.000010 -0.000045 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101874755679E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.25D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.27D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=3.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.58D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.14D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=2.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000535173 -0.000139842 0.000376981 2 6 0.000500390 -0.000126013 0.000357298 3 6 0.000405942 -0.000111083 0.000277729 4 6 0.000457371 -0.000123969 0.000302428 5 6 0.000768306 -0.000169609 0.000550928 6 6 0.000696292 -0.000157990 0.000513922 7 1 0.000014387 -0.000005900 0.000006405 8 1 0.000042445 -0.000011195 0.000029450 9 1 0.000038628 -0.000010152 0.000027521 10 6 0.000224803 -0.000082034 0.000125944 11 6 0.000139852 -0.000084821 0.000097030 12 1 0.000083273 -0.000013452 0.000069509 13 1 0.000071228 -0.000012954 0.000053841 14 1 0.000013823 -0.000006915 0.000009369 15 1 -0.000014213 -0.000011297 -0.000009245 16 1 0.000010045 -0.000005773 0.000004387 17 8 -0.000498219 0.000233865 0.000022967 18 16 -0.001748423 0.000496900 -0.001536014 19 8 -0.001741103 0.000342232 -0.001280449 ------------------------------------------------------------------- Cartesian Forces: Max 0.001748423 RMS 0.000495582 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003518536 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 7.62709 # 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 -0.105153 -1.300681 1.682958 2 6 0 0.072860 0.034381 1.736511 3 6 0 0.975758 0.743618 0.812248 4 6 0 1.642731 -0.069142 -0.239600 5 6 0 1.392372 -1.521902 -0.226512 6 6 0 0.576567 -2.102856 0.674684 7 1 0 0.685197 2.667629 1.698295 8 1 0 -0.756440 -1.824271 2.381434 9 1 0 -0.425979 0.647262 2.488307 10 6 0 1.172015 2.066181 0.944207 11 6 0 2.433980 0.470603 -1.181562 12 1 0 1.894029 -2.105982 -0.999214 13 1 0 0.390228 -3.175211 0.676177 14 1 0 2.916608 -0.109865 -1.954342 15 1 0 2.649474 1.526894 -1.251538 16 1 0 1.824288 2.642339 0.303610 17 8 0 -1.958870 1.591006 -0.582605 18 16 0 -1.759446 0.196996 -0.625635 19 8 0 -1.225244 -0.741466 -1.530646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347941 0.000000 3 C 2.470964 1.473942 0.000000 4 C 2.875416 2.525911 1.487217 0.000000 5 C 2.436719 2.831358 2.526890 1.474233 0.000000 6 C 1.457684 2.439053 2.877619 2.471561 1.347294 7 H 4.046279 2.703778 2.138066 3.487438 4.664456 8 H 1.089123 2.135006 3.472306 3.963119 3.392669 9 H 2.132134 1.090716 2.187082 3.497752 3.921979 10 C 3.675959 2.442151 1.343542 2.486479 3.780672 11 C 4.217833 3.778932 2.485202 1.343388 2.442774 12 H 3.440826 3.921989 3.499262 2.188351 1.090814 13 H 2.184691 3.395072 3.964666 3.472042 2.133676 14 H 4.876375 4.661556 3.485592 2.136530 2.702321 15 H 4.918782 4.218409 2.770209 2.141234 3.453425 16 H 4.601386 3.452847 2.140995 2.771312 4.220010 17 O 4.114717 3.453882 3.357933 3.980612 4.587791 18 S 3.210813 2.993914 3.138095 3.434336 3.612184 19 O 3.448851 3.600184 3.541050 3.216224 3.026840 6 7 8 9 10 6 C 0.000000 7 H 4.880278 0.000000 8 H 2.183463 4.766777 0.000000 9 H 3.443468 2.437359 2.495817 0.000000 10 C 4.219961 1.080454 4.573858 2.636506 0.000000 11 C 3.676727 4.022281 5.304730 4.656019 2.942333 12 H 2.130176 5.614730 4.305011 5.012543 4.658877 13 H 1.088425 5.938899 2.459225 4.308284 5.306150 14 H 4.044698 5.102492 5.935437 5.610994 4.022482 15 H 4.602430 3.723060 6.002420 4.921240 2.700928 16 H 4.920506 1.800921 5.561305 3.717114 1.080640 17 O 4.653368 3.654136 4.679261 3.559621 3.515592 18 S 3.526628 4.181024 3.759522 3.417237 3.814672 19 O 3.156483 5.069298 4.086149 4.326589 4.444619 11 12 13 14 15 11 C 0.000000 12 H 2.638861 0.000000 13 H 4.573847 2.492308 0.000000 14 H 1.080306 2.437709 4.764302 0.000000 15 H 1.080318 3.719161 5.561481 1.801187 0.000000 16 H 2.700722 4.924304 6.003268 3.723726 2.084138 17 O 4.572875 5.355942 5.460735 5.342743 4.657082 18 S 4.238955 4.334876 4.205662 4.870843 4.647469 19 O 3.870516 3.445894 3.661002 4.211101 4.498533 16 17 18 19 16 H 0.000000 17 O 4.025290 0.000000 18 S 4.436931 1.408860 0.000000 19 O 4.910629 2.622483 1.408946 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2201007 0.8975466 0.8011999 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4067842104 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\Exo\E3x_exo_IRC1_vhp115.chk" B after Tr= 0.000516 -0.000157 0.000357 Rot= 1.000000 0.000050 -0.000010 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104473530493E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=8.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=4.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=3.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.50D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.13D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.05D-09 Max=2.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000514407 -0.000130010 0.000365327 2 6 0.000459743 -0.000114054 0.000327866 3 6 0.000371004 -0.000100541 0.000253062 4 6 0.000409300 -0.000110996 0.000270925 5 6 0.000676976 -0.000147950 0.000484981 6 6 0.000646843 -0.000144893 0.000479376 7 1 0.000015687 -0.000005691 0.000007931 8 1 0.000042355 -0.000010696 0.000030041 9 1 0.000034942 -0.000009140 0.000024738 10 6 0.000224737 -0.000077084 0.000129593 11 6 0.000145720 -0.000081094 0.000100119 12 1 0.000071696 -0.000011774 0.000058800 13 1 0.000066638 -0.000011475 0.000050362 14 1 0.000014079 -0.000006720 0.000009574 15 1 -0.000009366 -0.000010395 -0.000006128 16 1 0.000011322 -0.000005559 0.000005524 17 8 -0.000463710 0.000205405 0.000000747 18 16 -0.001653104 0.000448569 -0.001427551 19 8 -0.001579269 0.000324099 -0.001165285 ------------------------------------------------------------------- Cartesian Forces: Max 0.001653104 RMS 0.000457210 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 90 Maximum DWI gradient std dev = 0.003361663 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 7.93220 # 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 -0.096521 -1.302699 1.689183 2 6 0 0.080512 0.032425 1.741971 3 6 0 0.981836 0.741889 0.816421 4 6 0 1.649259 -0.070978 -0.235023 5 6 0 1.403231 -1.524368 -0.218573 6 6 0 0.587315 -2.105186 0.682511 7 1 0 0.688499 2.666563 1.700065 8 1 0 -0.747761 -1.826369 2.387602 9 1 0 -0.419147 0.645459 2.493067 10 6 0 1.175864 2.064961 0.946457 11 6 0 2.436615 0.469273 -1.179958 12 1 0 1.908053 -2.109008 -0.988769 13 1 0 0.403381 -3.177977 0.686071 14 1 0 2.919519 -0.111288 -1.952483 15 1 0 2.648400 1.526117 -1.252789 16 1 0 1.826783 2.641396 0.304746 17 8 0 -1.964716 1.593848 -0.582683 18 16 0 -1.769863 0.199711 -0.634435 19 8 0 -1.244495 -0.737693 -1.545220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347844 0.000000 3 C 2.470811 1.473895 0.000000 4 C 2.875318 2.525898 1.487192 0.000000 5 C 2.436786 2.831417 2.526797 1.474158 0.000000 6 C 1.457740 2.438993 2.877397 2.471355 1.347227 7 H 4.046161 2.703717 2.138047 3.487371 4.664323 8 H 1.089097 2.134945 3.472184 3.962986 3.392656 9 H 2.132050 1.090694 2.187051 3.497722 3.922015 10 C 3.675832 2.442097 1.343531 2.486410 3.780512 11 C 4.217657 3.778852 2.485202 1.343392 2.442692 12 H 3.440914 3.922065 3.499172 2.188304 1.090804 13 H 2.184675 3.394975 3.964461 3.471897 2.133659 14 H 4.876238 4.661503 3.485593 2.136553 2.702289 15 H 4.918536 4.218264 2.770213 2.141225 3.453333 16 H 4.601266 3.452797 2.140998 2.771252 4.219816 17 O 4.128137 3.467710 3.371275 3.994161 4.604228 18 S 3.233653 3.016485 3.157656 3.452998 3.635095 19 O 3.478281 3.626892 3.566940 3.245756 3.064197 6 7 8 9 10 6 C 0.000000 7 H 4.880086 0.000000 8 H 2.183460 4.766758 0.000000 9 H 3.443417 2.437333 2.495805 0.000000 10 C 4.219737 1.080451 4.573803 2.636484 0.000000 11 C 3.676484 4.022254 5.304498 4.655913 2.942338 12 H 2.130152 5.614555 4.305011 5.012598 4.658672 13 H 1.088451 5.938697 2.459102 4.308184 5.305933 14 H 4.044502 5.102452 5.935215 5.610907 4.022468 15 H 4.602154 3.723061 6.002126 4.921061 2.701000 16 H 4.920267 1.800899 5.561249 3.717084 1.080632 17 O 4.668665 3.660766 4.690571 3.570499 3.524692 18 S 3.550096 4.192708 3.779206 3.435752 3.828275 19 O 3.191919 5.085007 4.110845 4.347651 4.463346 11 12 13 14 15 11 C 0.000000 12 H 2.638837 0.000000 13 H 4.573678 2.492353 0.000000 14 H 1.080298 2.437763 4.764189 0.000000 15 H 1.080313 3.719133 5.561276 1.801159 0.000000 16 H 2.700807 4.924036 6.003048 3.723765 2.084423 17 O 4.581825 5.373490 5.476124 5.351597 4.662024 18 S 4.250261 4.356926 4.227943 4.881012 4.654327 19 O 3.891111 3.482629 3.694475 4.230514 4.512757 16 17 18 19 16 H 0.000000 17 O 4.032412 0.000000 18 S 4.447443 1.408640 0.000000 19 O 4.926800 2.623219 1.408640 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2183781 0.8887625 0.7949105 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9311819809 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\Exo\E3x_exo_IRC1_vhp115.chk" B after Tr= 0.000531 -0.000158 0.000370 Rot= 1.000000 0.000047 -0.000011 -0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106860769387E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.28D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.42D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.12D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=2.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000491995 -0.000120166 0.000352799 2 6 0.000428216 -0.000103979 0.000306135 3 6 0.000341751 -0.000091172 0.000233215 4 6 0.000367476 -0.000099497 0.000244033 5 6 0.000595604 -0.000129375 0.000427036 6 6 0.000596291 -0.000131843 0.000443659 7 1 0.000016495 -0.000005401 0.000008983 8 1 0.000041812 -0.000010087 0.000030210 9 1 0.000032589 -0.000008344 0.000023104 10 6 0.000221035 -0.000071777 0.000130052 11 6 0.000147431 -0.000076664 0.000101138 12 1 0.000061566 -0.000010370 0.000049624 13 1 0.000061549 -0.000010099 0.000046503 14 1 0.000013828 -0.000006417 0.000009456 15 1 -0.000005495 -0.000009460 -0.000003594 16 1 0.000011734 -0.000005272 0.000006040 17 8 -0.000432374 0.000179533 -0.000019057 18 16 -0.001562749 0.000405110 -0.001328826 19 8 -0.001428753 0.000305279 -0.001060508 ------------------------------------------------------------------- Cartesian Forces: Max 0.001562749 RMS 0.000422066 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 33 Maximum DWI gradient std dev = 0.003230896 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 8.23731 # 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 -0.087551 -1.304739 1.695707 2 6 0 0.088314 0.030487 1.747564 3 6 0 0.987954 0.740190 0.820628 4 6 0 1.655655 -0.072763 -0.230539 5 6 0 1.413617 -1.526716 -0.210976 6 6 0 0.598050 -2.107480 0.690372 7 1 0 0.692234 2.665444 1.702167 8 1 0 -0.738475 -1.828519 2.394297 9 1 0 -0.412117 0.643669 2.497994 10 6 0 1.179951 2.063722 0.948889 11 6 0 2.439462 0.467909 -1.178184 12 1 0 1.921066 -2.111815 -0.979082 13 1 0 0.416502 -3.180692 0.695978 14 1 0 2.922579 -0.112744 -1.950497 15 1 0 2.647916 1.525230 -1.253592 16 1 0 1.829502 2.640423 0.306045 17 8 0 -1.970654 1.596598 -0.583028 18 16 0 -1.780568 0.202358 -0.643361 19 8 0 -1.263423 -0.733825 -1.559652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347756 0.000000 3 C 2.470670 1.473852 0.000000 4 C 2.875232 2.525888 1.487169 0.000000 5 C 2.436846 2.831464 2.526709 1.474091 0.000000 6 C 1.457786 2.438932 2.877190 2.471170 1.347170 7 H 4.046042 2.703660 2.138027 3.487307 4.664194 8 H 1.089071 2.134888 3.472068 3.962865 3.392644 9 H 2.131971 1.090673 2.187023 3.497692 3.922039 10 C 3.675708 2.442047 1.343521 2.486345 3.780361 11 C 4.217503 3.778788 2.485209 1.343396 2.442617 12 H 3.440990 3.922122 3.499084 2.188262 1.090794 13 H 2.184657 3.394880 3.964267 3.471766 2.133645 14 H 4.876119 4.661462 3.485600 2.136574 2.702261 15 H 4.918320 4.218146 2.770226 2.141215 3.453247 16 H 4.601147 3.452749 2.141000 2.771195 4.219634 17 O 4.142037 3.481913 3.384826 4.007635 4.620260 18 S 3.257128 3.039537 3.177615 3.471850 3.657795 19 O 3.507988 3.653635 3.592653 3.274838 3.100668 6 7 8 9 10 6 C 0.000000 7 H 4.879898 0.000000 8 H 2.183456 4.766725 0.000000 9 H 3.443364 2.437315 2.495791 0.000000 10 C 4.219522 1.080447 4.573740 2.636467 0.000000 11 C 3.676266 4.022237 5.304290 4.655822 2.942351 12 H 2.130133 5.614385 4.305009 5.012633 4.658479 13 H 1.088473 5.938497 2.458990 4.308086 5.305723 14 H 4.044329 5.102423 5.935018 5.610831 4.022461 15 H 4.601905 3.723075 6.001864 4.920909 2.701077 16 H 4.920037 1.800878 5.561182 3.717058 1.080624 17 O 4.684014 3.668177 4.702569 3.581872 3.534301 18 S 3.573796 4.205121 3.799709 3.454782 3.842474 19 O 3.227169 5.100891 4.136139 4.368833 4.482089 11 12 13 14 15 11 C 0.000000 12 H 2.638816 0.000000 13 H 4.573526 2.492396 0.000000 14 H 1.080290 2.437819 4.764090 0.000000 15 H 1.080309 3.719107 5.561091 1.801131 0.000000 16 H 2.700889 4.923789 6.002832 3.723805 2.084688 17 O 4.591000 5.390239 5.491528 5.360555 4.667541 18 S 4.262066 4.378379 4.250409 4.891573 4.661957 19 O 3.911655 3.518081 3.727892 4.249837 4.527204 16 17 18 19 16 H 0.000000 17 O 4.039952 0.000000 18 S 4.458491 1.408431 0.000000 19 O 4.942930 2.623899 1.408356 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2166907 0.8800006 0.7886070 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4578453868 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\Exo\E3x_exo_IRC1_vhp115.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) = -0.109055259359E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=4.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.26D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=3.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.35D-08 Max=6.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.11D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.99D-09 Max=2.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000468990 -0.000110620 0.000339999 2 6 0.000403884 -0.000095283 0.000290389 3 6 0.000317069 -0.000082763 0.000217224 4 6 0.000330858 -0.000089224 0.000221002 5 6 0.000522921 -0.000113353 0.000376010 6 6 0.000545999 -0.000119121 0.000407960 7 1 0.000016929 -0.000005059 0.000009668 8 1 0.000040980 -0.000009414 0.000030083 9 1 0.000031232 -0.000007685 0.000022353 10 6 0.000214642 -0.000066294 0.000128206 11 6 0.000146045 -0.000071887 0.000100702 12 1 0.000052652 -0.000009183 0.000041739 13 1 0.000056206 -0.000008875 0.000042466 14 1 0.000013207 -0.000006053 0.000009107 15 1 -0.000002400 -0.000008521 -0.000001517 16 1 0.000011483 -0.000004939 0.000006097 17 8 -0.000403852 0.000156050 -0.000036439 18 16 -0.001476726 0.000365949 -0.001238940 19 8 -0.001290118 0.000286275 -0.000966109 ------------------------------------------------------------------- Cartesian Forces: Max 0.001476726 RMS 0.000389963 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 35 Maximum DWI gradient std dev = 0.003125175 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 8.54243 # 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 -0.078264 -1.306789 1.702527 2 6 0 0.096354 0.028559 1.753374 3 6 0 0.994145 0.738519 0.824906 4 6 0 1.661931 -0.074500 -0.226127 5 6 0 1.423517 -1.528949 -0.203721 6 6 0 0.608692 -2.109724 0.698215 7 1 0 0.696365 2.664291 1.704571 8 1 0 -0.728613 -1.830705 2.401511 9 1 0 -0.404708 0.641867 2.503245 10 6 0 1.184239 2.062478 0.951474 11 6 0 2.442488 0.466523 -1.176257 12 1 0 1.933070 -2.114415 -0.970140 13 1 0 0.429439 -3.183330 0.705794 14 1 0 2.925717 -0.114213 -1.948424 15 1 0 2.647982 1.524252 -1.253965 16 1 0 1.832342 2.639446 0.307422 17 8 0 -1.976690 1.599248 -0.583648 18 16 0 -1.791550 0.204932 -0.652420 19 8 0 -1.281989 -0.729877 -1.573944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347676 0.000000 3 C 2.470540 1.473813 0.000000 4 C 2.875156 2.525881 1.487147 0.000000 5 C 2.436901 2.831503 2.526627 1.474030 0.000000 6 C 1.457826 2.438873 2.876998 2.471004 1.347119 7 H 4.045928 2.703605 2.138008 3.487246 4.664074 8 H 1.089046 2.134834 3.471959 3.962757 3.392633 9 H 2.131895 1.090650 2.186997 3.497664 3.922055 10 C 3.675589 2.442000 1.343511 2.486284 3.780222 11 C 4.217372 3.778742 2.485222 1.343399 2.442547 12 H 3.441057 3.922166 3.499000 2.188224 1.090785 13 H 2.184638 3.394789 3.964086 3.471648 2.133632 14 H 4.876022 4.661436 3.485611 2.136595 2.702234 15 H 4.918135 4.218055 2.770244 2.141204 3.453167 16 H 4.601033 3.452703 2.141001 2.771140 4.219469 17 O 4.156401 3.496605 3.398638 4.021047 4.635879 18 S 3.281223 3.063190 3.198015 3.490893 3.680262 19 O 3.537943 3.680502 3.618212 3.303452 3.136206 6 7 8 9 10 6 C 0.000000 7 H 4.879719 0.000000 8 H 2.183450 4.766684 0.000000 9 H 3.443308 2.437301 2.495773 0.000000 10 C 4.219321 1.080442 4.573673 2.636452 0.000000 11 C 3.676072 4.022225 5.304108 4.655750 2.942363 12 H 2.130119 5.614227 4.305006 5.012654 4.658303 13 H 1.088493 5.938305 2.458889 4.307989 5.305524 14 H 4.044178 5.102398 5.934848 5.610771 4.022455 15 H 4.601684 3.723094 6.001636 4.920787 2.701146 16 H 4.919823 1.800857 5.561111 3.717035 1.080616 17 O 4.699346 3.676341 4.715236 3.593970 3.544383 18 S 3.597639 4.218242 3.821014 3.474545 3.857236 19 O 3.262109 5.116925 4.162006 4.390305 4.500807 11 12 13 14 15 11 C 0.000000 12 H 2.638793 0.000000 13 H 4.573391 2.492437 0.000000 14 H 1.080281 2.437867 4.764007 0.000000 15 H 1.080304 3.719080 5.560927 1.801105 0.000000 16 H 2.700958 4.923566 6.002629 3.723836 2.084911 17 O 4.600368 5.406190 5.506830 5.369559 4.673600 18 S 4.274332 4.399217 4.272921 4.902457 4.670321 19 O 3.932081 3.552200 3.761067 4.268965 4.541823 16 17 18 19 16 H 0.000000 17 O 4.047807 0.000000 18 S 4.469983 1.408234 0.000000 19 O 4.958925 2.624523 1.408094 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2150279 0.8712704 0.7822996 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.9868837773 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\Exo\E3x_exo_IRC1_vhp115.chk" B after Tr= 0.000552 -0.000155 0.000391 Rot= 1.000000 0.000041 -0.000016 -0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111074728470E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.27D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.09D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=2.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000446232 -0.000101582 0.000327448 2 6 0.000385036 -0.000087584 0.000279089 3 6 0.000295966 -0.000075171 0.000204251 4 6 0.000298557 -0.000079980 0.000201180 5 6 0.000457755 -0.000099450 0.000330927 6 6 0.000497075 -0.000106943 0.000373221 7 1 0.000017078 -0.000004689 0.000010079 8 1 0.000039994 -0.000008718 0.000029760 9 1 0.000030600 -0.000007108 0.000022233 10 6 0.000206384 -0.000060788 0.000124782 11 6 0.000142481 -0.000066994 0.000099300 12 1 0.000044761 -0.000008168 0.000034948 13 1 0.000050817 -0.000007822 0.000038422 14 1 0.000012343 -0.000005661 0.000008628 15 1 0.000000080 -0.000007608 0.000000188 16 1 0.000010759 -0.000004595 0.000005853 17 8 -0.000377840 0.000134750 -0.000051461 18 16 -0.001394440 0.000330620 -0.001157050 19 8 -0.001163635 0.000267488 -0.000881796 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394440 RMS 0.000360709 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.003048788 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 8.84754 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.068676 -1.308840 1.709647 2 6 0 0.104706 0.026633 1.759470 3 6 0 1.000437 0.736874 0.829285 4 6 0 1.668089 -0.076188 -0.221772 5 6 0 1.432913 -1.531068 -0.196809 6 6 0 0.619167 -2.111904 0.705997 7 1 0 0.700860 2.663120 1.707254 8 1 0 -0.718197 -1.832915 2.409243 9 1 0 -0.396761 0.640038 2.508960 10 6 0 1.188693 2.061244 0.954191 11 6 0 2.445661 0.465125 -1.174185 12 1 0 1.944048 -2.116817 -0.961944 13 1 0 0.442059 -3.185869 0.715428 14 1 0 2.928871 -0.115682 -1.946299 15 1 0 2.648567 1.523198 -1.253919 16 1 0 1.835207 2.638490 0.308806 17 8 0 -1.982825 1.601791 -0.584549 18 16 0 -1.802788 0.207428 -0.661618 19 8 0 -1.300161 -0.725864 -1.588105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347602 0.000000 3 C 2.470421 1.473778 0.000000 4 C 2.875092 2.525878 1.487128 0.000000 5 C 2.436950 2.831536 2.526551 1.473976 0.000000 6 C 1.457859 2.438815 2.876822 2.470856 1.347075 7 H 4.045820 2.703552 2.137990 3.487189 4.663965 8 H 1.089022 2.134782 3.471856 3.962662 3.392623 9 H 2.131822 1.090628 2.186972 3.497639 3.922064 10 C 3.675480 2.441955 1.343502 2.486227 3.780099 11 C 4.217265 3.778714 2.485239 1.343403 2.442480 12 H 3.441117 3.922200 3.498922 2.188190 1.090777 13 H 2.184619 3.394702 3.963920 3.471542 2.133620 14 H 4.875947 4.661426 3.485625 2.136616 2.702208 15 H 4.917984 4.217992 2.770267 2.141192 3.453091 16 H 4.600928 3.452660 2.141001 2.771087 4.219325 17 O 4.171219 3.511884 3.412749 4.034401 4.651065 18 S 3.305921 3.087538 3.218879 3.510113 3.702455 19 O 3.568134 3.707582 3.643642 3.331584 3.170765 6 7 8 9 10 6 C 0.000000 7 H 4.879554 0.000000 8 H 2.183443 4.766639 0.000000 9 H 3.443250 2.437286 2.495749 0.000000 10 C 4.219138 1.080435 4.573607 2.636436 0.000000 11 C 3.675901 4.022215 5.303956 4.655697 2.942372 12 H 2.130108 5.614084 4.305003 5.012665 4.658146 13 H 1.088511 5.938129 2.458798 4.307893 5.305343 14 H 4.044047 5.102375 5.934707 5.610729 4.022446 15 H 4.601490 3.723108 6.001446 4.920696 2.701199 16 H 4.919630 1.800835 5.561041 3.717010 1.080609 17 O 4.714595 3.685234 4.728560 3.606988 3.554904 18 S 3.621539 4.232049 3.843114 3.495230 3.872523 19 O 3.296640 5.133098 4.188440 4.412229 4.519473 11 12 13 14 15 11 C 0.000000 12 H 2.638766 0.000000 13 H 4.573272 2.492473 0.000000 14 H 1.080272 2.437903 4.763935 0.000000 15 H 1.080300 3.719047 5.560784 1.801080 0.000000 16 H 2.701006 4.923373 6.002446 3.723851 2.085076 17 O 4.609899 5.421328 5.521928 5.378553 4.680173 18 S 4.287010 4.419400 4.295353 4.913594 4.679384 19 O 3.952337 3.584930 3.793839 4.287813 4.556580 16 17 18 19 16 H 0.000000 17 O 4.055884 0.000000 18 S 4.481830 1.408048 0.000000 19 O 4.974704 2.625096 1.407851 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2133796 0.8625830 0.7759989 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5184611564 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\Exo\E3x_exo_IRC1_vhp115.chk" B after Tr= 0.000559 -0.000153 0.000400 Rot= 1.000000 0.000038 -0.000019 -0.000029 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112935856313E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.49D-07 Max=2.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.08D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.94D-09 Max=2.40D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000424312 -0.000093176 0.000315457 2 6 0.000370236 -0.000080627 0.000270970 3 6 0.000277587 -0.000068261 0.000193571 4 6 0.000269785 -0.000071638 0.000183988 5 6 0.000399146 -0.000087306 0.000290964 6 6 0.000450343 -0.000095444 0.000340169 7 1 0.000017030 -0.000004308 0.000010281 8 1 0.000038971 -0.000008027 0.000029321 9 1 0.000030463 -0.000006595 0.000022511 10 6 0.000196941 -0.000055385 0.000120359 11 6 0.000137506 -0.000062149 0.000097317 12 1 0.000037716 -0.000007279 0.000029081 13 1 0.000045545 -0.000006934 0.000034506 14 1 0.000011334 -0.000005256 0.000008080 15 1 0.000002089 -0.000006731 0.000001605 16 1 0.000009706 -0.000004272 0.000005434 17 8 -0.000354087 0.000115480 -0.000064200 18 16 -0.001315352 0.000298643 -0.001082390 19 8 -0.001049271 0.000249264 -0.000807024 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315352 RMS 0.000334100 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 = 0.000000029 at pt 47 Maximum DWI gradient std dev = 0.003007373 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 9.15265 # 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 -0.058795 -1.310882 1.717072 2 6 0 0.113428 0.024709 1.765914 3 6 0 1.006845 0.735255 0.833791 4 6 0 1.674125 -0.077828 -0.217461 5 6 0 1.441775 -1.533072 -0.190247 6 6 0 0.629413 -2.114009 0.713682 7 1 0 0.705690 2.661948 1.710198 8 1 0 -0.707234 -1.835137 2.417501 9 1 0 -0.388147 0.638169 2.515253 10 6 0 1.193279 2.060031 0.957020 11 6 0 2.448955 0.463723 -1.171977 12 1 0 1.953973 -2.119026 -0.954503 13 1 0 0.454248 -3.188292 0.724806 14 1 0 2.931988 -0.117139 -1.944148 15 1 0 2.649651 1.522081 -1.253461 16 1 0 1.838013 2.637576 0.310135 17 8 0 -1.989059 1.604215 -0.585732 18 16 0 -1.814255 0.209839 -0.670958 19 8 0 -1.317920 -0.721800 -1.602149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347534 0.000000 3 C 2.470314 1.473745 0.000000 4 C 2.875040 2.525879 1.487111 0.000000 5 C 2.436995 2.831563 2.526484 1.473927 0.000000 6 C 1.457888 2.438759 2.876662 2.470725 1.347036 7 H 4.045721 2.703499 2.137973 3.487135 4.663872 8 H 1.088998 2.134731 3.471760 3.962579 3.392614 9 H 2.131751 1.090605 2.186948 3.497619 3.922069 10 C 3.675381 2.441910 1.343494 2.486174 3.779995 11 C 4.217184 3.778707 2.485260 1.343406 2.442416 12 H 3.441170 3.922228 3.498852 2.188158 1.090769 13 H 2.184600 3.394619 3.963769 3.471448 2.133608 14 H 4.875894 4.661434 3.485641 2.136636 2.702179 15 H 4.917868 4.217958 2.770293 2.141181 3.453020 16 H 4.600834 3.452617 2.141000 2.771036 4.219205 17 O 4.186480 3.527823 3.427183 4.047692 4.665790 18 S 3.331204 3.112649 3.240207 3.529477 3.724319 19 O 3.598561 3.734955 3.668971 3.359226 3.204302 6 7 8 9 10 6 C 0.000000 7 H 4.879408 0.000000 8 H 2.183437 4.766592 0.000000 9 H 3.443192 2.437267 2.495719 0.000000 10 C 4.218977 1.080428 4.573543 2.636416 0.000000 11 C 3.675751 4.022201 5.303833 4.655668 2.942372 12 H 2.130100 5.613961 4.305000 5.012669 4.658014 13 H 1.088527 5.937973 2.458716 4.307799 5.305185 14 H 4.043934 5.102350 5.934597 5.610707 4.022431 15 H 4.601321 3.723111 6.001295 4.920642 2.701228 16 H 4.919464 1.800813 5.560975 3.716983 1.080602 17 O 4.729700 3.694830 4.742534 3.621087 3.565828 18 S 3.645409 4.246513 3.866006 3.516986 3.888289 19 O 3.330680 5.149407 4.215453 4.434748 4.538068 11 12 13 14 15 11 C 0.000000 12 H 2.638730 0.000000 13 H 4.573167 2.492505 0.000000 14 H 1.080263 2.437922 4.763874 0.000000 15 H 1.080296 3.719006 5.560660 1.801056 0.000000 16 H 2.701027 4.923213 6.002291 3.723846 2.085166 17 O 4.619564 5.435625 5.536730 5.387491 4.687242 18 S 4.300051 4.438869 4.317587 4.924911 4.689109 19 O 3.972387 3.616210 3.826079 4.306309 4.571455 16 17 18 19 16 H 0.000000 17 O 4.064098 0.000000 18 S 4.493942 1.407873 0.000000 19 O 4.990206 2.625619 1.407627 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2117370 0.8539501 0.7697166 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0528125040 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\Exo\E3x_exo_IRC1_vhp115.chk" B after Tr= 0.000564 -0.000149 0.000409 Rot= 1.000000 0.000035 -0.000023 -0.000026 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114654189917E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=4.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.12D-08 Max=6.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.07D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=2.38D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000403611 -0.000085456 0.000304192 2 6 0.000358297 -0.000074243 0.000264971 3 6 0.000261269 -0.000061945 0.000184608 4 6 0.000243917 -0.000064089 0.000168945 5 6 0.000346280 -0.000076655 0.000255461 6 6 0.000406361 -0.000084697 0.000309278 7 1 0.000016851 -0.000003934 0.000010334 8 1 0.000037979 -0.000007356 0.000028798 9 1 0.000030655 -0.000006143 0.000022989 10 6 0.000186832 -0.000050192 0.000115358 11 6 0.000131701 -0.000057450 0.000095015 12 1 0.000031383 -0.000006472 0.000024012 13 1 0.000040502 -0.000006182 0.000030807 14 1 0.000010254 -0.000004848 0.000007517 15 1 0.000003737 -0.000005909 0.000002797 16 1 0.000008427 -0.000003993 0.000004942 17 8 -0.000332393 0.000098075 -0.000074785 18 16 -0.001238935 0.000269602 -0.001014176 19 8 -0.000946728 0.000231885 -0.000741065 ------------------------------------------------------------------- Cartesian Forces: Max 0.001238935 RMS 0.000309910 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 45 Maximum DWI gradient std dev = 0.003011881 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 9.45775 # 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 -0.048631 -1.312907 1.724811 2 6 0 0.122567 0.022784 1.772752 3 6 0 1.013379 0.733665 0.838441 4 6 0 1.680032 -0.079417 -0.213188 5 6 0 1.450074 -1.534959 -0.184044 6 6 0 0.639374 -2.116028 0.721241 7 1 0 0.710830 2.660785 1.713389 8 1 0 -0.695727 -1.837362 2.426296 9 1 0 -0.378763 0.636252 2.522215 10 6 0 1.197969 2.058851 0.959945 11 6 0 2.452346 0.462326 -1.169638 12 1 0 1.962806 -2.121046 -0.947831 13 1 0 0.465913 -3.190585 0.733870 14 1 0 2.935025 -0.118574 -1.941989 15 1 0 2.651219 1.520909 -1.252590 16 1 0 1.840690 2.636721 0.311361 17 8 0 -1.995391 1.606512 -0.587195 18 16 0 -1.825910 0.212159 -0.680437 19 8 0 -1.335258 -0.717697 -1.616098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347471 0.000000 3 C 2.470217 1.473715 0.000000 4 C 2.874998 2.525886 1.487095 0.000000 5 C 2.437037 2.831588 2.526426 1.473883 0.000000 6 C 1.457912 2.438706 2.876520 2.470609 1.347002 7 H 4.045632 2.703447 2.137957 3.487084 4.663796 8 H 1.088976 2.134682 3.471672 3.962509 3.392607 9 H 2.131680 1.090582 2.186925 3.497606 3.922070 10 C 3.675294 2.441867 1.343486 2.486125 3.779912 11 C 4.217128 3.778721 2.485283 1.343411 2.442354 12 H 3.441217 3.922251 3.498793 2.188129 1.090762 13 H 2.184581 3.394540 3.963634 3.471364 2.133597 14 H 4.875865 4.661460 3.485660 2.136655 2.702147 15 H 4.917786 4.217956 2.770322 2.141169 3.452951 16 H 4.600754 3.452576 2.141000 2.770987 4.219114 17 O 4.202173 3.544474 3.441947 4.060908 4.680021 18 S 3.357047 3.138560 3.261981 3.548939 3.745784 19 O 3.629236 3.762694 3.694226 3.386374 3.236783 6 7 8 9 10 6 C 0.000000 7 H 4.879283 0.000000 8 H 2.183430 4.766546 0.000000 9 H 3.443132 2.437241 2.495683 0.000000 10 C 4.218842 1.080419 4.573483 2.636391 0.000000 11 C 3.675622 4.022182 5.303741 4.655664 2.942360 12 H 2.130092 5.613861 4.304997 5.012669 4.657910 13 H 1.088541 5.937842 2.458643 4.307707 5.305054 14 H 4.043839 5.102320 5.934519 5.610710 4.022408 15 H 4.601178 3.723098 6.001186 4.920626 2.701227 16 H 4.919328 1.800790 5.560916 3.716951 1.080595 17 O 4.744608 3.705106 4.757156 3.636389 3.577122 18 S 3.669167 4.261598 3.889684 3.539925 3.904481 19 O 3.364172 5.165859 4.243065 4.457992 4.556584 11 12 13 14 15 11 C 0.000000 12 H 2.638685 0.000000 13 H 4.573075 2.492532 0.000000 14 H 1.080254 2.437921 4.763821 0.000000 15 H 1.080292 3.718955 5.560554 1.801034 0.000000 16 H 2.701014 4.923091 6.002168 3.723816 2.085170 17 O 4.629338 5.449043 5.551160 5.396331 4.694791 18 S 4.313395 4.457545 4.339514 4.936335 4.699455 19 O 3.992208 3.645983 3.857685 4.324404 4.586447 16 17 18 19 16 H 0.000000 17 O 4.072377 0.000000 18 S 4.506232 1.407707 0.000000 19 O 5.005384 2.626093 1.407421 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2100926 0.8453848 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 334.5902395990 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\Exo\E3x_exo_IRC1_vhp115.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) = -0.116244015030E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.97D-07 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.42D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.05D-08 Max=6.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.06D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.90D-09 Max=2.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000384304 -0.000078444 0.000293660 2 6 0.000348269 -0.000068319 0.000260242 3 6 0.000246457 -0.000056150 0.000176872 4 6 0.000220477 -0.000057262 0.000155678 5 6 0.000298504 -0.000067270 0.000223875 6 6 0.000365437 -0.000074704 0.000280814 7 1 0.000016587 -0.000003576 0.000010266 8 1 0.000037068 -0.000006717 0.000028209 9 1 0.000031053 -0.000005759 0.000023502 10 6 0.000176442 -0.000045286 0.000110089 11 6 0.000125483 -0.000052956 0.000092561 12 1 0.000025650 -0.000005711 0.000019653 13 1 0.000035766 -0.000005533 0.000027390 14 1 0.000009164 -0.000004443 0.000006980 15 1 0.000005094 -0.000005159 0.000003801 16 1 0.000007009 -0.000003784 0.000004455 17 8 -0.000312583 0.000082416 -0.000083371 18 16 -0.001164728 0.000243116 -0.000951605 19 8 -0.000855453 0.000215538 -0.000683073 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164728 RMS 0.000287895 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 47 Maximum DWI gradient std dev = 0.003068357 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 9.76286 # 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 -0.038188 -1.314910 1.732870 2 6 0 0.132152 0.020861 1.780016 3 6 0 1.020037 0.732107 0.843244 4 6 0 1.685795 -0.080952 -0.208950 5 6 0 1.457777 -1.536726 -0.178209 6 6 0 0.649007 -2.117955 0.728653 7 1 0 0.716255 2.659642 1.716814 8 1 0 -0.683671 -1.839584 2.435643 9 1 0 -0.368535 0.634285 2.529912 10 6 0 1.202732 2.057712 0.962953 11 6 0 2.455816 0.460939 -1.167170 12 1 0 1.970505 -2.122876 -0.941942 13 1 0 0.476981 -3.192738 0.742578 14 1 0 2.937948 -0.119980 -1.939836 15 1 0 2.653262 1.519693 -1.251305 16 1 0 1.843178 2.635938 0.312447 17 8 0 -2.001820 1.608672 -0.588932 18 16 0 -1.837706 0.214383 -0.690045 19 8 0 -1.352176 -0.713569 -1.629975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347413 0.000000 3 C 2.470132 1.473687 0.000000 4 C 2.874966 2.525898 1.487081 0.000000 5 C 2.437075 2.831609 2.526378 1.473844 0.000000 6 C 1.457933 2.438654 2.876394 2.470508 1.346973 7 H 4.045554 2.703394 2.137943 3.487037 4.663740 8 H 1.088954 2.134635 3.471591 3.962452 3.392602 9 H 2.131611 1.090559 2.186904 3.497599 3.922069 10 C 3.675219 2.441823 1.343480 2.486080 3.779853 11 C 4.217099 3.778756 2.485309 1.343415 2.442292 12 H 3.441260 3.922271 3.498743 2.188102 1.090756 13 H 2.184563 3.394467 3.963515 3.471290 2.133586 14 H 4.875860 4.661505 3.485681 2.136674 2.702111 15 H 4.917740 4.217986 2.770352 2.141159 3.452885 16 H 4.600689 3.452535 2.141000 2.770941 4.219053 17 O 4.218287 3.561867 3.457038 4.074030 4.693723 18 S 3.383418 3.165280 3.284160 3.568436 3.766772 19 O 3.660177 3.790865 3.719433 3.413032 3.268188 6 7 8 9 10 6 C 0.000000 7 H 4.879181 0.000000 8 H 2.183423 4.766502 0.000000 9 H 3.443072 2.437205 2.495640 0.000000 10 C 4.218732 1.080410 4.573428 2.636359 0.000000 11 C 3.675513 4.022156 5.303682 4.655687 2.942334 12 H 2.130086 5.613787 4.304995 5.012665 4.657834 13 H 1.088553 5.937739 2.458579 4.307617 5.304952 14 H 4.043759 5.102285 5.934474 5.610739 4.022375 15 H 4.601059 3.723065 6.001120 4.920651 2.701193 16 H 4.919224 1.800767 5.560865 3.716913 1.080589 17 O 4.759271 3.716038 4.772424 3.652977 3.588752 18 S 3.692729 4.277264 3.914141 3.564113 3.921037 19 O 3.397081 5.182467 4.271306 4.482066 4.575023 11 12 13 14 15 11 C 0.000000 12 H 2.638627 0.000000 13 H 4.572995 2.492554 0.000000 14 H 1.080245 2.437895 4.763775 0.000000 15 H 1.080289 3.718894 5.560465 1.801013 0.000000 16 H 2.700966 4.923009 6.002081 3.723759 2.085081 17 O 4.639199 5.461542 5.565152 5.405043 4.702812 18 S 4.326982 4.475344 4.361039 4.947792 4.710376 19 O 4.011790 3.674200 3.888586 4.342065 4.601563 16 17 18 19 16 H 0.000000 17 O 4.080658 0.000000 18 S 4.518609 1.407551 0.000000 19 O 5.020208 2.626521 1.407232 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2084409 0.8369006 0.7572552 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1310975479 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\Exo\E3x_exo_IRC1_vhp115.chk" B after Tr= 0.000567 -0.000141 0.000424 Rot= 1.000000 0.000030 -0.000030 -0.000020 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117718229435E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.01D-06 Max=4.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.84D-07 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.98D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.05D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.88D-09 Max=2.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000366388 -0.000072109 0.000283738 2 6 0.000339404 -0.000062805 0.000256118 3 6 0.000232760 -0.000050823 0.000170010 4 6 0.000199106 -0.000051105 0.000143868 5 6 0.000255316 -0.000058990 0.000195789 6 6 0.000327691 -0.000065439 0.000254862 7 1 0.000016269 -0.000003242 0.000010102 8 1 0.000036262 -0.000006110 0.000027548 9 1 0.000031562 -0.000005455 0.000023922 10 6 0.000166008 -0.000040711 0.000104733 11 6 0.000119128 -0.000048705 0.000090042 12 1 0.000020430 -0.000004956 0.000015942 13 1 0.000031376 -0.000004945 0.000024286 14 1 0.000008097 -0.000004039 0.000006491 15 1 0.000006219 -0.000004497 0.000004654 16 1 0.000005510 -0.000003658 0.000004029 17 8 -0.000294515 0.000068384 -0.000090146 18 16 -0.001092285 0.000218839 -0.000893864 19 8 -0.000774725 0.000200367 -0.000632123 ------------------------------------------------------------------- Cartesian Forces: Max 0.001092285 RMS 0.000267800 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 55 Maximum DWI gradient std dev = 0.003184035 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.06796 # 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 -0.027472 -1.316884 1.741253 2 6 0 0.142200 0.018941 1.787726 3 6 0 1.026814 0.730584 0.848205 4 6 0 1.691400 -0.082430 -0.204747 5 6 0 1.464857 -1.538372 -0.172750 6 6 0 0.658276 -2.119781 0.735904 7 1 0 0.721944 2.658528 1.720463 8 1 0 -0.671065 -1.841795 2.445550 9 1 0 -0.357414 0.632267 2.538386 10 6 0 1.207543 2.056623 0.966031 11 6 0 2.459347 0.459567 -1.164577 12 1 0 1.977036 -2.124519 -0.936847 13 1 0 0.487396 -3.194745 0.750903 14 1 0 2.940731 -0.121351 -1.937697 15 1 0 2.655771 1.518437 -1.249607 16 1 0 1.845426 2.635237 0.313365 17 8 0 -2.008344 1.610686 -0.590933 18 16 0 -1.849587 0.216505 -0.699770 19 8 0 -1.368692 -0.709426 -1.643808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347360 0.000000 3 C 2.470056 1.473662 0.000000 4 C 2.874946 2.525915 1.487069 0.000000 5 C 2.437111 2.831628 2.526339 1.473809 0.000000 6 C 1.457950 2.438606 2.876285 2.470419 1.346946 7 H 4.045486 2.703340 2.137931 3.486994 4.663705 8 H 1.088934 2.134588 3.471517 3.962408 3.392598 9 H 2.131542 1.090537 2.186885 3.497600 3.922066 10 C 3.675157 2.441779 1.343475 2.486038 3.779817 11 C 4.217096 3.778812 2.485336 1.343420 2.442231 12 H 3.441299 3.922288 3.498706 2.188078 1.090751 13 H 2.184546 3.394398 3.963413 3.471224 2.133574 14 H 4.875879 4.661570 3.485702 2.136693 2.702071 15 H 4.917731 4.218047 2.770384 2.141148 3.452821 16 H 4.600638 3.452496 2.141001 2.770898 4.219023 17 O 4.234810 3.580016 3.472447 4.087039 4.706864 18 S 3.410276 3.192786 3.306688 3.587897 3.787200 19 O 3.691411 3.819521 3.744624 3.439213 3.298509 6 7 8 9 10 6 C 0.000000 7 H 4.879103 0.000000 8 H 2.183417 4.766458 0.000000 9 H 3.443012 2.437159 2.495591 0.000000 10 C 4.218650 1.080400 4.573380 2.636319 0.000000 11 C 3.675422 4.022121 5.303655 4.655739 2.942293 12 H 2.130081 5.613741 4.304994 5.012660 4.657790 13 H 1.088564 5.937665 2.458522 4.307530 5.304880 14 H 4.043695 5.102242 5.934462 5.610794 4.022331 15 H 4.600964 3.723011 6.001097 4.920718 2.701122 16 H 4.919153 1.800744 5.560823 3.716869 1.080584 17 O 4.773652 3.727599 4.788337 3.670901 3.600685 18 S 3.716016 4.293457 3.939359 3.589581 3.937890 19 O 3.429392 5.199249 4.300208 4.507057 4.593395 11 12 13 14 15 11 C 0.000000 12 H 2.638558 0.000000 13 H 4.572926 2.492571 0.000000 14 H 1.080236 2.437845 4.763735 0.000000 15 H 1.080285 3.718820 5.560393 1.800993 0.000000 16 H 2.700880 4.922969 6.002031 3.723674 2.084894 17 O 4.649130 5.473085 5.578657 5.413601 4.711298 18 S 4.340742 4.492176 4.382074 4.959210 4.721821 19 O 4.031140 3.700834 3.918739 4.359281 4.616824 16 17 18 19 16 H 0.000000 17 O 4.088888 0.000000 18 S 4.530986 1.407405 0.000000 19 O 5.034665 2.626904 1.407060 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2067789 0.8285107 0.7510998 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6757684911 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\Exo\E3x_exo_IRC1_vhp115.chk" B after Tr= 0.000567 -0.000136 0.000432 Rot= 1.000000 0.000027 -0.000035 -0.000016 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119088255050E-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=2.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.91D-08 Max=6.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=9.94D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.86D-09 Max=2.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000349748 -0.000066425 0.000274229 2 6 0.000331142 -0.000057636 0.000252081 3 6 0.000219865 -0.000045940 0.000163737 4 6 0.000179536 -0.000045568 0.000133276 5 6 0.000216309 -0.000051668 0.000170853 6 6 0.000293094 -0.000056850 0.000231380 7 1 0.000015918 -0.000002941 0.000009858 8 1 0.000035557 -0.000005535 0.000026793 9 1 0.000032118 -0.000005243 0.000024151 10 6 0.000155679 -0.000036497 0.000099398 11 6 0.000112802 -0.000044714 0.000087501 12 1 0.000015665 -0.000004180 0.000012839 13 1 0.000027348 -0.000004390 0.000021507 14 1 0.000007075 -0.000003635 0.000006059 15 1 0.000007141 -0.000003943 0.000005368 16 1 0.000003972 -0.000003620 0.000003697 17 8 -0.000278055 0.000055899 -0.000095305 18 16 -0.001021250 0.000196459 -0.000840123 19 8 -0.000703664 0.000186427 -0.000587301 ------------------------------------------------------------------- Cartesian Forces: Max 0.001021250 RMS 0.000249369 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 59 Maximum DWI gradient std dev = 0.003365109 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.37306 # 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 -0.016490 -1.318826 1.749961 2 6 0 0.152715 0.017028 1.795889 3 6 0 1.033699 0.729100 0.853324 4 6 0 1.696833 -0.083848 -0.200579 5 6 0 1.471291 -1.539893 -0.167670 6 6 0 0.667154 -2.121504 0.742986 7 1 0 0.727870 2.657449 1.724324 8 1 0 -0.657906 -1.843992 2.456021 9 1 0 -0.345375 0.630200 2.547655 10 6 0 1.212377 2.055587 0.969170 11 6 0 2.462926 0.458216 -1.161860 12 1 0 1.982370 -2.125974 -0.932547 13 1 0 0.497122 -3.196601 0.758832 14 1 0 2.943356 -0.122685 -1.935574 15 1 0 2.658736 1.517147 -1.247496 16 1 0 1.847396 2.634624 0.314098 17 8 0 -2.014965 1.612547 -0.593189 18 16 0 -1.861492 0.218523 -0.709594 19 8 0 -1.384830 -0.705276 -1.657628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347310 0.000000 3 C 2.469991 1.473638 0.000000 4 C 2.874935 2.525938 1.487058 0.000000 5 C 2.437144 2.831644 2.526310 1.473778 0.000000 6 C 1.457965 2.438560 2.876191 2.470344 1.346923 7 H 4.045428 2.703285 2.137920 3.486954 4.663689 8 H 1.088914 2.134543 3.471451 3.962376 3.392596 9 H 2.131475 1.090516 2.186867 3.497609 3.922062 10 C 3.675107 2.441736 1.343471 2.486000 3.779805 11 C 4.217118 3.778889 2.485364 1.343426 2.442170 12 H 3.441334 3.922303 3.498679 2.188055 1.090747 13 H 2.184530 3.394335 3.963328 3.471168 2.133563 14 H 4.875922 4.661654 3.485725 2.136712 2.702026 15 H 4.917756 4.218138 2.770416 2.141139 3.452759 16 H 4.600603 3.452457 2.141002 2.770858 4.219023 17 O 4.251730 3.598919 3.488156 4.099920 4.719420 18 S 3.437570 3.221037 3.329494 3.607242 3.806987 19 O 3.722964 3.848707 3.769827 3.464940 3.327760 6 7 8 9 10 6 C 0.000000 7 H 4.879047 0.000000 8 H 2.183411 4.766417 0.000000 9 H 3.442953 2.437102 2.495536 0.000000 10 C 4.218593 1.080389 4.573336 2.636273 0.000000 11 C 3.675349 4.022077 5.303661 4.655818 2.942237 12 H 2.130077 5.613721 4.304993 5.012654 4.657775 13 H 1.088574 5.937619 2.458473 4.307446 5.304838 14 H 4.043645 5.102193 5.934484 5.610877 4.022275 15 H 4.600891 3.722935 6.001117 4.920826 2.701015 16 H 4.919114 1.800721 5.560789 3.716818 1.080580 17 O 4.787721 3.739764 4.804888 3.690181 3.612892 18 S 3.738953 4.310117 3.965313 3.616318 3.954962 19 O 3.461111 5.216227 4.329803 4.533030 4.611715 11 12 13 14 15 11 C 0.000000 12 H 2.638475 0.000000 13 H 4.572868 2.492583 0.000000 14 H 1.080228 2.437770 4.763701 0.000000 15 H 1.080283 3.718735 5.560337 1.800974 0.000000 16 H 2.700756 4.922970 6.002018 3.723561 2.084611 17 O 4.659118 5.483648 5.591641 5.421991 4.720244 18 S 4.354606 4.507954 4.402545 4.970515 4.733732 19 O 4.050275 3.725877 3.948129 4.376056 4.632257 16 17 18 19 16 H 0.000000 17 O 4.097029 0.000000 18 S 4.543274 1.407269 0.000000 19 O 5.048755 2.627243 1.406904 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2051057 0.8202280 0.7450091 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.2246336324 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\Exo\E3x_exo_IRC1_vhp115.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) = -0.120364009136E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.58D-07 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.85D-08 Max=6.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=9.71D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=2.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000334180 -0.000061341 0.000264904 2 6 0.000323051 -0.000052790 0.000247752 3 6 0.000207560 -0.000041451 0.000157851 4 6 0.000161574 -0.000040619 0.000123683 5 6 0.000181161 -0.000045192 0.000148780 6 6 0.000261513 -0.000048881 0.000210236 7 1 0.000015537 -0.000002670 0.000009533 8 1 0.000034943 -0.000004991 0.000025926 9 1 0.000032669 -0.000005129 0.000024129 10 6 0.000145537 -0.000032655 0.000094133 11 6 0.000106590 -0.000040989 0.000084941 12 1 0.000011307 -0.000003361 0.000010308 13 1 0.000023678 -0.000003838 0.000019047 14 1 0.000006113 -0.000003231 0.000005690 15 1 0.000007883 -0.000003512 0.000005961 16 1 0.000002429 -0.000003676 0.000003480 17 8 -0.000263088 0.000044876 -0.000099036 18 16 -0.000951304 0.000175720 -0.000789627 19 8 -0.000641332 0.000173730 -0.000547692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000951304 RMS 0.000232358 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 71 Maximum DWI gradient std dev = 0.003635265 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.67817 # 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 -0.005250 -1.320731 1.758991 2 6 0 0.163694 0.015124 1.804501 3 6 0 1.040678 0.727658 0.858594 4 6 0 1.702080 -0.085205 -0.196449 5 6 0 1.477063 -1.541290 -0.162967 6 6 0 0.675626 -2.123121 0.749895 7 1 0 0.734011 2.656410 1.728385 8 1 0 -0.644198 -1.846172 2.467053 9 1 0 -0.332412 0.628088 2.557719 10 6 0 1.217209 2.054610 0.972359 11 6 0 2.466540 0.456886 -1.159022 12 1 0 1.986494 -2.127243 -0.929037 13 1 0 0.506136 -3.198303 0.766360 14 1 0 2.945811 -0.123978 -1.933471 15 1 0 2.662147 1.515826 -1.244978 16 1 0 1.849055 2.634104 0.314634 17 8 0 -2.021688 1.614248 -0.595687 18 16 0 -1.873354 0.220433 -0.719495 19 8 0 -1.400630 -0.701125 -1.671466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347265 0.000000 3 C 2.469935 1.473617 0.000000 4 C 2.874935 2.525965 1.487049 0.000000 5 C 2.437175 2.831659 2.526290 1.473750 0.000000 6 C 1.457977 2.438516 2.876112 2.470279 1.346903 7 H 4.045380 2.703229 2.137911 3.486917 4.663692 8 H 1.088896 2.134500 3.471390 3.962357 3.392596 9 H 2.131407 1.090497 2.186851 3.497626 3.922057 10 C 3.675068 2.441692 1.343469 2.485965 3.779813 11 C 4.217164 3.778985 2.485393 1.343432 2.442109 12 H 3.441367 3.922317 3.498664 2.188035 1.090745 13 H 2.184516 3.394277 3.963258 3.471119 2.133551 14 H 4.875988 4.661755 3.485749 2.136730 2.701977 15 H 4.917815 4.218258 2.770449 2.141131 3.452699 16 H 4.600580 3.452420 2.141005 2.770821 4.219052 17 O 4.269032 3.618562 3.504149 4.112660 4.731376 18 S 3.465241 3.249965 3.352496 3.626391 3.826053 19 O 3.754868 3.878462 3.795077 3.490249 3.355973 6 7 8 9 10 6 C 0.000000 7 H 4.879013 0.000000 8 H 2.183407 4.766376 0.000000 9 H 3.442894 2.437036 2.495475 0.000000 10 C 4.218559 1.080378 4.573298 2.636220 0.000000 11 C 3.675293 4.022025 5.303697 4.655922 2.942166 12 H 2.130072 5.613728 4.304994 5.012648 4.657790 13 H 1.088584 5.937599 2.458431 4.307366 5.304824 14 H 4.043609 5.102138 5.934538 5.610984 4.022209 15 H 4.600840 3.722838 6.001177 4.920972 2.700874 16 H 4.919104 1.800697 5.560764 3.716763 1.080576 17 O 4.801460 3.752504 4.822070 3.710813 3.625347 18 S 3.761469 4.327176 3.991963 3.644286 3.972173 19 O 3.492263 5.233422 4.360122 4.560033 4.630007 11 12 13 14 15 11 C 0.000000 12 H 2.638381 0.000000 13 H 4.572821 2.492590 0.000000 14 H 1.080219 2.437672 4.763673 0.000000 15 H 1.080281 3.718639 5.560295 1.800957 0.000000 16 H 2.700599 4.923010 6.002038 3.723422 2.084239 17 O 4.669157 5.493213 5.604080 5.430207 4.729649 18 S 4.368498 4.522600 4.422386 4.981637 4.746045 19 O 4.069225 3.749349 3.976764 4.392413 4.647894 16 17 18 19 16 H 0.000000 17 O 4.105051 0.000000 18 S 4.555388 1.407143 0.000000 19 O 5.062489 2.627539 1.406764 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2034228 0.8120637 0.7389924 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7780463287 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\Exo\E3x_exo_IRC1_vhp115.chk" B after Tr= 0.000562 -0.000125 0.000446 Rot= 1.000000 0.000022 -0.000043 -0.000010 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121553946944E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.05D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=4.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.45D-07 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.78D-08 Max=6.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=9.64D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.82D-09 Max=2.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000319473 -0.000056816 0.000255535 2 6 0.000314808 -0.000048241 0.000242869 3 6 0.000195684 -0.000037338 0.000152165 4 6 0.000145060 -0.000036214 0.000114945 5 6 0.000149585 -0.000039457 0.000129311 6 6 0.000232769 -0.000041467 0.000191254 7 1 0.000015134 -0.000002435 0.000009141 8 1 0.000034397 -0.000004473 0.000024925 9 1 0.000033178 -0.000005111 0.000023816 10 6 0.000135615 -0.000029181 0.000088948 11 6 0.000100533 -0.000037538 0.000082343 12 1 0.000007320 -0.000002484 0.000008314 13 1 0.000020351 -0.000003273 0.000016889 14 1 0.000005217 -0.000002829 0.000005384 15 1 0.000008461 -0.000003210 0.000006442 16 1 0.000000901 -0.000003817 0.000003384 17 8 -0.000249502 0.000035245 -0.000101522 18 16 -0.000882212 0.000156372 -0.000741726 19 8 -0.000586774 0.000162269 -0.000512419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000882212 RMS 0.000216544 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 63 Maximum DWI gradient std dev = 0.004033889 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.98327 # 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 0.006236 -1.322598 1.768335 2 6 0 0.175124 0.013232 1.813550 3 6 0 1.047736 0.726260 0.864010 4 6 0 1.707130 -0.086499 -0.192358 5 6 0 1.482165 -1.542562 -0.158635 6 6 0 0.683679 -2.124630 0.756632 7 1 0 0.740337 2.655415 1.732631 8 1 0 -0.629950 -1.848334 2.478635 9 1 0 -0.318533 0.625934 2.568562 10 6 0 1.222016 2.053694 0.975590 11 6 0 2.470178 0.455578 -1.156067 12 1 0 1.989405 -2.128328 -0.926299 13 1 0 0.514428 -3.199853 0.773494 14 1 0 2.948089 -0.125232 -1.931386 15 1 0 2.665990 1.514476 -1.242061 16 1 0 1.850377 2.633678 0.314969 17 8 0 -2.028520 1.615785 -0.598416 18 16 0 -1.885105 0.222233 -0.729448 19 8 0 -1.416136 -0.696974 -1.685355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347223 0.000000 3 C 2.469888 1.473597 0.000000 4 C 2.874943 2.525996 1.487041 0.000000 5 C 2.437204 2.831672 2.526278 1.473725 0.000000 6 C 1.457987 2.438475 2.876046 2.470225 1.346885 7 H 4.045339 2.703172 2.137905 3.486884 4.663711 8 H 1.088879 2.134458 3.471337 3.962349 3.392598 9 H 2.131341 1.090478 2.186837 3.497649 3.922052 10 C 3.675039 2.441648 1.343468 2.485933 3.779841 11 C 4.217233 3.779097 2.485422 1.343438 2.442049 12 H 3.441396 3.922330 3.498659 2.188016 1.090744 13 H 2.184503 3.394225 3.963202 3.471077 2.133540 14 H 4.876076 4.661872 3.485773 2.136749 2.701925 15 H 4.917903 4.218401 2.770481 2.141124 3.452642 16 H 4.600570 3.452384 2.141009 2.770787 4.219106 17 O 4.286705 3.638929 3.520411 4.125256 4.742728 18 S 3.493221 3.279492 3.375605 3.645262 3.844325 19 O 3.787152 3.908816 3.820408 3.515183 3.383200 6 7 8 9 10 6 C 0.000000 7 H 4.878997 0.000000 8 H 2.183404 4.766336 0.000000 9 H 3.442836 2.436961 2.495409 0.000000 10 C 4.218547 1.080367 4.573264 2.636162 0.000000 11 C 3.675252 4.021966 5.303760 4.656050 2.942082 12 H 2.130068 5.613757 4.304996 5.012643 4.657829 13 H 1.088593 5.937604 2.458396 4.307289 5.304835 14 H 4.043586 5.102076 5.934621 5.611114 4.022133 15 H 4.600807 3.722724 6.001275 4.921152 2.700703 16 H 4.919120 1.800674 5.560746 3.716704 1.080573 17 O 4.814861 3.765791 4.839872 3.732776 3.638028 18 S 3.783497 4.344554 4.019261 3.673418 3.989437 19 O 3.522886 5.250859 4.391188 4.588097 4.648296 11 12 13 14 15 11 C 0.000000 12 H 2.638277 0.000000 13 H 4.572783 2.492592 0.000000 14 H 1.080212 2.437553 4.763651 0.000000 15 H 1.080279 3.718534 5.560268 1.800942 0.000000 16 H 2.700411 4.923086 6.002090 3.723260 2.083790 17 O 4.679246 5.501782 5.615967 5.438252 4.739512 18 S 4.382345 4.536047 4.441539 4.992509 4.758690 19 O 4.088026 3.771293 4.004674 4.408387 4.663773 16 17 18 19 16 H 0.000000 17 O 4.112934 0.000000 18 S 4.567242 1.407026 0.000000 19 O 5.075889 2.627795 1.406639 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2017337 0.8040278 0.7330576 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.3363149357 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\Exo\E3x_exo_IRC1_vhp115.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) = -0.122665172346E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=4.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.32D-07 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.71D-08 Max=6.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.81D-09 Max=2.30D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000305409 -0.000052800 0.000245950 2 6 0.000306203 -0.000043961 0.000237245 3 6 0.000184127 -0.000033574 0.000146583 4 6 0.000129873 -0.000032317 0.000106907 5 6 0.000121342 -0.000034380 0.000112223 6 6 0.000206633 -0.000034566 0.000174209 7 1 0.000014705 -0.000002232 0.000008680 8 1 0.000033892 -0.000003977 0.000023775 9 1 0.000033614 -0.000005188 0.000023199 10 6 0.000125925 -0.000026060 0.000083839 11 6 0.000094639 -0.000034353 0.000079695 12 1 0.000003684 -0.000001544 0.000006822 13 1 0.000017350 -0.000002683 0.000015013 14 1 0.000004391 -0.000002429 0.000005133 15 1 0.000008887 -0.000003044 0.000006821 16 1 -0.000000591 -0.000004040 0.000003409 17 8 -0.000237171 0.000026956 -0.000102929 18 16 -0.000813888 0.000138208 -0.000695871 19 8 -0.000539024 0.000151984 -0.000480704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000813888 RMS 0.000201736 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 18 Maximum DWI gradient std dev = 0.004663364 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 11.28837 # 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 0.017957 -1.324426 1.777979 2 6 0 0.186987 0.011355 1.823017 3 6 0 1.054856 0.724907 0.869560 4 6 0 1.711976 -0.087731 -0.188307 5 6 0 1.486598 -1.543709 -0.154664 6 6 0 0.691310 -2.126031 0.763200 7 1 0 0.746822 2.654465 1.737048 8 1 0 -0.615174 -1.850476 2.490748 9 1 0 -0.303758 0.623740 2.580156 10 6 0 1.226777 2.052839 0.978854 11 6 0 2.473831 0.454293 -1.152999 12 1 0 1.991115 -2.129232 -0.924305 13 1 0 0.521999 -3.201250 0.780244 14 1 0 2.950186 -0.126448 -1.929315 15 1 0 2.670249 1.513097 -1.238759 16 1 0 1.851342 2.633344 0.315102 17 8 0 -2.035475 1.617156 -0.601367 18 16 0 -1.896677 0.223923 -0.739426 19 8 0 -1.431401 -0.692825 -1.699329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347185 0.000000 3 C 2.469848 1.473579 0.000000 4 C 2.874959 2.526031 1.487034 0.000000 5 C 2.437232 2.831684 2.526273 1.473703 0.000000 6 C 1.457995 2.438436 2.875992 2.470180 1.346869 7 H 4.045305 2.703117 2.137899 3.486854 4.663744 8 H 1.088863 2.134418 3.471289 3.962351 3.392603 9 H 2.131277 1.090462 2.186825 3.497679 3.922047 10 C 3.675019 2.441605 1.343467 2.485905 3.779885 11 C 4.217320 3.779222 2.485451 1.343445 2.441990 12 H 3.441424 3.922342 3.498663 2.187999 1.090744 13 H 2.184491 3.394177 3.963159 3.471043 2.133529 14 H 4.876182 4.662001 3.485798 2.136767 2.701871 15 H 4.918017 4.218565 2.770513 2.141118 3.452586 16 H 4.600571 3.452349 2.141015 2.770757 4.219181 17 O 4.304737 3.659996 3.536930 4.137710 4.753484 18 S 3.521439 3.309525 3.398730 3.663773 3.861738 19 O 3.819847 3.939794 3.845858 3.539794 3.409504 6 7 8 9 10 6 C 0.000000 7 H 4.878996 0.000000 8 H 2.183403 4.766297 0.000000 9 H 3.442779 2.436882 2.495340 0.000000 10 C 4.218553 1.080356 4.573234 2.636101 0.000000 11 C 3.675224 4.021901 5.303847 4.656196 2.941987 12 H 2.130065 5.613806 4.305000 5.012638 4.657890 13 H 1.088601 5.937627 2.458368 4.307216 5.304867 14 H 4.043575 5.102010 5.934730 5.611263 4.022049 15 H 4.600792 3.722596 6.001403 4.921360 2.700507 16 H 4.919158 1.800650 5.560735 3.716643 1.080571 17 O 4.827923 3.779599 4.858281 3.756036 3.650918 18 S 3.804977 4.362172 4.047148 3.703629 4.006667 19 O 3.553032 5.268557 4.423022 4.617242 4.666610 11 12 13 14 15 11 C 0.000000 12 H 2.638165 0.000000 13 H 4.572753 2.492592 0.000000 14 H 1.080204 2.437418 4.763635 0.000000 15 H 1.080278 3.718422 5.560253 1.800928 0.000000 16 H 2.700199 4.923190 6.002166 3.723079 2.083278 17 O 4.689391 5.509367 5.627304 5.446138 4.749835 18 S 4.396072 4.548235 4.459955 5.003067 4.771594 19 O 4.106725 3.791773 4.031904 4.424023 4.679930 16 17 18 19 16 H 0.000000 17 O 4.120667 0.000000 18 S 4.578754 1.406919 0.000000 19 O 5.088982 2.628010 1.406529 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2000437 0.7961285 0.7272109 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8996974022 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\Exo\E3x_exo_IRC1_vhp115.chk" B after Tr= 0.000552 -0.000114 0.000458 Rot= 1.000000 0.000017 -0.000051 -0.000005 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123703605011E-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=1.86D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=4.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.20D-07 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.24D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.65D-08 Max=6.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.97D-09 Max=9.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000291795 -0.000049238 0.000236008 2 6 0.000297105 -0.000039935 0.000230811 3 6 0.000172823 -0.000030130 0.000141013 4 6 0.000115908 -0.000028891 0.000099471 5 6 0.000096194 -0.000029888 0.000097289 6 6 0.000182905 -0.000028133 0.000158900 7 1 0.000014254 -0.000002060 0.000008161 8 1 0.000033406 -0.000003505 0.000022471 9 1 0.000033952 -0.000005349 0.000022276 10 6 0.000116460 -0.000023281 0.000078791 11 6 0.000088913 -0.000031429 0.000076973 12 1 0.000000376 -0.000000544 0.000005788 13 1 0.000014646 -0.000002066 0.000013394 14 1 0.000003636 -0.000002033 0.000004934 15 1 0.000009166 -0.000003005 0.000007102 16 1 -0.000002036 -0.000004335 0.000003544 17 8 -0.000225980 0.000019927 -0.000103406 18 16 -0.000746336 0.000121089 -0.000651684 19 8 -0.000497186 0.000142805 -0.000451833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746336 RMS 0.000187784 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 18 Maximum DWI gradient std dev = 0.005556895 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 11.59348 # 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 0.029899 -1.326213 1.787908 2 6 0 0.199263 0.009492 1.832879 3 6 0 1.062021 0.723601 0.875234 4 6 0 1.716611 -0.088902 -0.184296 5 6 0 1.490367 -1.544734 -0.151037 6 6 0 0.698519 -2.127325 0.769606 7 1 0 0.753436 2.653563 1.741619 8 1 0 -0.599886 -1.852599 2.503366 9 1 0 -0.288115 0.621511 2.592463 10 6 0 1.231470 2.052045 0.982142 11 6 0 2.477490 0.453028 -1.149820 12 1 0 1.991641 -2.129958 -0.923023 13 1 0 0.528854 -3.202497 0.786629 14 1 0 2.952104 -0.127629 -1.927256 15 1 0 2.674906 1.511685 -1.235085 16 1 0 1.851933 2.633101 0.315035 17 8 0 -2.042568 1.618360 -0.604529 18 16 0 -1.908000 0.225503 -0.749400 19 8 0 -1.446482 -0.688674 -1.713420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347150 0.000000 3 C 2.469815 1.473562 0.000000 4 C 2.874982 2.526067 1.487028 0.000000 5 C 2.437258 2.831694 2.526274 1.473683 0.000000 6 C 1.458002 2.438399 2.875947 2.470143 1.346855 7 H 4.045276 2.703062 2.137896 3.486827 4.663787 8 H 1.088849 2.134379 3.471247 3.962361 3.392609 9 H 2.131213 1.090446 2.186816 3.497714 3.922042 10 C 3.675005 2.441563 1.343468 2.485879 3.779940 11 C 4.217421 3.779356 2.485479 1.343452 2.441932 12 H 3.441451 3.922354 3.498674 2.187983 1.090745 13 H 2.184481 3.394134 3.963126 3.471014 2.133519 14 H 4.876303 4.662140 3.485823 2.136786 2.701817 15 H 4.918151 4.218743 2.770545 2.141113 3.452534 16 H 4.600579 3.452317 2.141022 2.770730 4.219273 17 O 4.323122 3.681741 3.553697 4.150031 4.763659 18 S 3.549818 3.339967 3.421777 3.681847 3.878231 19 O 3.852980 3.971417 3.871464 3.564141 3.434962 6 7 8 9 10 6 C 0.000000 7 H 4.879007 0.000000 8 H 2.183404 4.766259 0.000000 9 H 3.442725 2.436801 2.495267 0.000000 10 C 4.218571 1.080345 4.573208 2.636040 0.000000 11 C 3.675208 4.021832 5.303954 4.656355 2.941885 12 H 2.130062 5.613870 4.305007 5.012635 4.657968 13 H 1.088610 5.937666 2.458346 4.307147 5.304914 14 H 4.043574 5.101942 5.934860 5.611425 4.021960 15 H 4.600792 3.722458 6.001557 4.921588 2.700294 16 H 4.919213 1.800627 5.560730 3.716582 1.080570 17 O 4.840657 3.793902 4.877284 3.780551 3.664005 18 S 3.825849 4.379941 4.075556 3.734822 4.023775 19 O 3.582759 5.286537 4.455640 4.647475 4.684979 11 12 13 14 15 11 C 0.000000 12 H 2.638048 0.000000 13 H 4.572732 2.492588 0.000000 14 H 1.080198 2.437272 4.763625 0.000000 15 H 1.080277 3.718306 5.560250 1.800914 0.000000 16 H 2.699971 4.923316 6.002262 3.722886 2.082721 17 O 4.699602 5.515992 5.638102 5.453882 4.760623 18 S 4.409606 4.559116 4.477592 5.013248 4.784681 19 O 4.125370 3.810868 4.058510 4.439375 4.696405 16 17 18 19 16 H 0.000000 17 O 4.128248 0.000000 18 S 4.589841 1.406822 0.000000 19 O 5.101800 2.628187 1.406433 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1983597 0.7883722 0.7214571 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.4684020759 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\Exo\E3x_exo_IRC1_vhp115.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) = -0.124674185449E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.96D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.07D-07 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.21D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.59D-08 Max=6.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.88D-09 Max=9.30D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000278496 -0.000046099 0.000225631 2 6 0.000287463 -0.000036149 0.000223540 3 6 0.000161735 -0.000026973 0.000135410 4 6 0.000103084 -0.000025897 0.000092553 5 6 0.000073912 -0.000025907 0.000084301 6 6 0.000161352 -0.000022132 0.000145127 7 1 0.000013773 -0.000001915 0.000007582 8 1 0.000032918 -0.000003051 0.000021018 9 1 0.000034184 -0.000005586 0.000021070 10 6 0.000107225 -0.000020829 0.000073792 11 6 0.000083339 -0.000028755 0.000074172 12 1 -0.000002611 0.000000507 0.000005170 13 1 0.000012221 -0.000001424 0.000012002 14 1 0.000002946 -0.000001646 0.000004773 15 1 0.000009315 -0.000003088 0.000007293 16 1 -0.000003425 -0.000004694 0.000003784 17 8 -0.000215800 0.000014074 -0.000103090 18 16 -0.000679702 0.000104878 -0.000608965 19 8 -0.000460425 0.000134684 -0.000425164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679702 RMS 0.000174576 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 30 Maximum DWI gradient std dev = 0.006753770 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 11.89858 # 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 0.042049 -1.327960 1.798104 2 6 0 0.211931 0.007646 1.843109 3 6 0 1.069216 0.722342 0.881021 4 6 0 1.721032 -0.090013 -0.180325 5 6 0 1.493482 -1.545639 -0.147739 6 6 0 0.705308 -2.128513 0.775856 7 1 0 0.760149 2.652708 1.746326 8 1 0 -0.584105 -1.854703 2.516460 9 1 0 -0.271636 0.619247 2.605441 10 6 0 1.236075 2.051312 0.985445 11 6 0 2.481148 0.451779 -1.146537 12 1 0 1.991013 -2.130509 -0.922412 13 1 0 0.535006 -3.203596 0.792667 14 1 0 2.953842 -0.128780 -1.925205 15 1 0 2.679941 1.510239 -1.231057 16 1 0 1.852133 2.632946 0.314770 17 8 0 -2.049819 1.619401 -0.607895 18 16 0 -1.919006 0.226975 -0.759342 19 8 0 -1.461436 -0.684517 -1.727658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347119 0.000000 3 C 2.469788 1.473547 0.000000 4 C 2.875009 2.526105 1.487023 0.000000 5 C 2.437283 2.831703 2.526279 1.473665 0.000000 6 C 1.458009 2.438365 2.875910 2.470113 1.346843 7 H 4.045252 2.703010 2.137893 3.486802 4.663837 8 H 1.088836 2.134343 3.471209 3.962378 3.392617 9 H 2.131152 1.090433 2.186810 3.497752 3.922037 10 C 3.674996 2.441523 1.343469 2.485855 3.780003 11 C 4.217533 3.779495 2.485507 1.343458 2.441876 12 H 3.441476 3.922365 3.498691 2.187969 1.090747 13 H 2.184473 3.394095 3.963101 3.470990 2.133508 14 H 4.876434 4.662283 3.485847 2.136805 2.701764 15 H 4.918299 4.218929 2.770576 2.141110 3.452485 16 H 4.600594 3.452287 2.141030 2.770706 4.219374 17 O 4.341852 3.704145 3.570709 4.162238 4.773279 18 S 3.578280 3.370719 3.444655 3.699407 3.893750 19 O 3.886577 4.003701 3.897262 3.588282 3.459655 6 7 8 9 10 6 C 0.000000 7 H 4.879025 0.000000 8 H 2.183406 4.766223 0.000000 9 H 3.442672 2.436723 2.495193 0.000000 10 C 4.218599 1.080334 4.573185 2.635980 0.000000 11 C 3.675201 4.021763 5.304073 4.656523 2.941778 12 H 2.130060 5.613943 4.305015 5.012633 4.658056 13 H 1.088618 5.937714 2.458330 4.307082 5.304971 14 H 4.043583 5.101873 5.935005 5.611597 4.021867 15 H 4.600803 3.722317 6.001727 4.921828 2.700072 16 H 4.919278 1.800603 5.560728 3.716525 1.080569 17 O 4.853076 3.808674 4.896868 3.806280 3.677279 18 S 3.846060 4.397775 4.104415 3.766891 4.040671 19 O 3.612130 5.304815 4.489051 4.678800 4.703429 11 12 13 14 15 11 C 0.000000 12 H 2.637930 0.000000 13 H 4.572717 2.492582 0.000000 14 H 1.080192 2.437119 4.763621 0.000000 15 H 1.080278 3.718189 5.560255 1.800902 0.000000 16 H 2.699735 4.923455 6.002369 3.722686 2.082143 17 O 4.709897 5.521690 5.648379 5.461508 4.771883 18 S 4.422874 4.568651 4.494410 5.022992 4.797874 19 O 4.144012 3.828670 4.084553 4.454497 4.713232 16 17 18 19 16 H 0.000000 17 O 4.135676 0.000000 18 S 4.600425 1.406733 0.000000 19 O 5.114373 2.628326 1.406351 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1966893 0.7807643 0.7158000 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.0426037759 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\Exo\E3x_exo_IRC1_vhp115.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) = -0.125581094982E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.02D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=4.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.95D-07 Max=1.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.18D-07 Max=2.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.53D-08 Max=6.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.78D-09 Max=9.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000265420 -0.000043335 0.000214809 2 6 0.000277289 -0.000032587 0.000215479 3 6 0.000150861 -0.000024081 0.000129771 4 6 0.000091317 -0.000023292 0.000086079 5 6 0.000054274 -0.000022389 0.000073063 6 6 0.000141794 -0.000016539 0.000132715 7 1 0.000013267 -0.000001794 0.000006957 8 1 0.000032412 -0.000002621 0.000019426 9 1 0.000034301 -0.000005889 0.000019601 10 6 0.000098212 -0.000018685 0.000068835 11 6 0.000077923 -0.000026323 0.000071287 12 1 -0.000005290 0.000001597 0.000004907 13 1 0.000010048 -0.000000760 0.000010815 14 1 0.000002320 -0.000001267 0.000004649 15 1 0.000009340 -0.000003280 0.000007404 16 1 -0.000004751 -0.000005111 0.000004113 17 8 -0.000206501 0.000009309 -0.000102107 18 16 -0.000614250 0.000089485 -0.000567645 19 8 -0.000427988 0.000127561 -0.000400159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614250 RMS 0.000162044 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 20 Maximum DWI gradient std dev = 0.008289708 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 12.20369 # 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 0.054392 -1.329669 1.808549 2 6 0 0.224968 0.005814 1.853682 3 6 0 1.076425 0.721128 0.886909 4 6 0 1.725236 -0.091066 -0.176394 5 6 0 1.495955 -1.546425 -0.144751 6 6 0 0.711682 -2.129596 0.781957 7 1 0 0.766929 2.651900 1.751150 8 1 0 -0.567853 -1.856792 2.529999 9 1 0 -0.254354 0.616950 2.619046 10 6 0 1.240569 2.050638 0.988753 11 6 0 2.484797 0.450544 -1.143153 12 1 0 1.989261 -2.130888 -0.922433 13 1 0 0.540469 -3.204549 0.798377 14 1 0 2.955406 -0.129907 -1.923158 15 1 0 2.685334 1.508753 -1.226693 16 1 0 1.851927 2.632875 0.314311 17 8 0 -2.057250 1.620279 -0.611461 18 16 0 -1.929630 0.228338 -0.769221 19 8 0 -1.476319 -0.680348 -1.742066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347089 0.000000 3 C 2.469765 1.473534 0.000000 4 C 2.875040 2.526142 1.487019 0.000000 5 C 2.437307 2.831711 2.526287 1.473649 0.000000 6 C 1.458014 2.438332 2.875879 2.470088 1.346833 7 H 4.045232 2.702962 2.137892 3.486780 4.663888 8 H 1.088824 2.134308 3.471176 3.962399 3.392626 9 H 2.131093 1.090421 2.186806 3.497791 3.922033 10 C 3.674991 2.441486 1.343471 2.485833 3.780069 11 C 4.217650 3.779633 2.485534 1.343465 2.441824 12 H 3.441501 3.922376 3.498711 2.187957 1.090750 13 H 2.184466 3.394060 3.963083 3.470970 2.133499 14 H 4.876572 4.662427 3.485872 2.136823 2.701714 15 H 4.918454 4.219115 2.770606 2.141107 3.452440 16 H 4.600613 3.452261 2.141040 2.770686 4.219480 17 O 4.360926 3.727190 3.587967 4.174348 4.782374 18 S 3.606748 3.401681 3.467272 3.716384 3.908246 19 O 3.920659 4.036657 3.923282 3.612275 3.483664 6 7 8 9 10 6 C 0.000000 7 H 4.879047 0.000000 8 H 2.183411 4.766189 0.000000 9 H 3.442621 2.436654 2.495117 0.000000 10 C 4.218631 1.080324 4.573165 2.635927 0.000000 11 C 3.675202 4.021695 5.304198 4.656692 2.941671 12 H 2.130059 5.614018 4.305025 5.012633 4.658147 13 H 1.088626 5.937765 2.458320 4.307021 5.305033 14 H 4.043600 5.101805 5.935157 5.611770 4.021774 15 H 4.600822 3.722178 6.001904 4.922071 2.699850 16 H 4.919348 1.800580 5.560730 3.716473 1.080569 17 O 4.865199 3.823893 4.917021 3.833181 3.690733 18 S 3.865558 4.415581 4.133650 3.799727 4.057267 19 O 3.641203 5.323401 4.523259 4.711208 4.721985 11 12 13 14 15 11 C 0.000000 12 H 2.637814 0.000000 13 H 4.572708 2.492576 0.000000 14 H 1.080187 2.436968 4.763623 0.000000 15 H 1.080278 3.718075 5.560268 1.800891 0.000000 16 H 2.699499 4.923600 6.002480 3.722486 2.081565 17 O 4.720294 5.526501 5.658158 5.469042 4.783624 18 S 4.435806 4.576804 4.510374 5.032245 4.811096 19 O 4.162698 3.845271 4.110095 4.469448 4.730447 16 17 18 19 16 H 0.000000 17 O 4.142955 0.000000 18 S 4.610425 1.406654 0.000000 19 O 5.126730 2.628428 1.406282 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1950410 0.7733092 0.7102426 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6224618794 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\Exo\E3x_exo_IRC1_vhp115.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) = -0.126427968161E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.94D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.83D-07 Max=1.13D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.15D-07 Max=2.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.48D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.69D-09 Max=8.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000252529 -0.000040919 0.000203570 2 6 0.000266658 -0.000029248 0.000206729 3 6 0.000140211 -0.000021433 0.000124098 4 6 0.000080540 -0.000021040 0.000080003 5 6 0.000037064 -0.000019279 0.000063382 6 6 0.000124056 -0.000011331 0.000121500 7 1 0.000012737 -0.000001696 0.000006294 8 1 0.000031880 -0.000002207 0.000017709 9 1 0.000034309 -0.000006249 0.000017898 10 6 0.000089438 -0.000016838 0.000063919 11 6 0.000072657 -0.000024108 0.000068322 12 1 -0.000007682 0.000002715 0.000004975 13 1 0.000008107 -0.000000080 0.000009806 14 1 0.000001759 -0.000000901 0.000004554 15 1 0.000009255 -0.000003570 0.000007439 16 1 -0.000006014 -0.000005577 0.000004525 17 8 -0.000197952 0.000005510 -0.000100553 18 16 -0.000550342 0.000074869 -0.000527842 19 8 -0.000399209 0.000121381 -0.000376330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550342 RMS 0.000150153 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 22 Maximum DWI gradient std dev = 0.010195143 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 12.50879 # 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 0.066914 -1.331342 1.819221 2 6 0 0.238354 0.003997 1.864569 3 6 0 1.083634 0.719958 0.892886 4 6 0 1.729221 -0.092064 -0.172503 5 6 0 1.497800 -1.547096 -0.142053 6 6 0 0.717647 -2.130578 0.787916 7 1 0 0.773744 2.651139 1.756072 8 1 0 -0.551150 -1.858868 2.543946 9 1 0 -0.236300 0.614619 2.633231 10 6 0 1.244932 2.050021 0.992058 11 6 0 2.488432 0.449318 -1.139673 12 1 0 1.986419 -2.131097 -0.923041 13 1 0 0.545255 -3.205359 0.803781 14 1 0 2.956798 -0.131013 -1.921110 15 1 0 2.691066 1.507223 -1.222011 16 1 0 1.851298 2.632885 0.313662 17 8 0 -2.064885 1.621000 -0.615220 18 16 0 -1.939809 0.229596 -0.779013 19 8 0 -1.491183 -0.676162 -1.756666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347063 0.000000 3 C 2.469746 1.473521 0.000000 4 C 2.875072 2.526178 1.487016 0.000000 5 C 2.437331 2.831718 2.526296 1.473636 0.000000 6 C 1.458019 2.438301 2.875851 2.470066 1.346823 7 H 4.045213 2.702920 2.137892 3.486761 4.663938 8 H 1.088813 2.134276 3.471147 3.962422 3.392638 9 H 2.131036 1.090411 2.186806 3.497830 3.922030 10 C 3.674988 2.441452 1.343473 2.485813 3.780133 11 C 4.217766 3.779767 2.485559 1.343471 2.441775 12 H 3.441526 3.922388 3.498732 2.187947 1.090755 13 H 2.184461 3.394028 3.963068 3.470953 2.133491 14 H 4.876710 4.662568 3.485897 2.136841 2.701668 15 H 4.918609 4.219296 2.770635 2.141105 3.452399 16 H 4.600633 3.452239 2.141051 2.770668 4.219583 17 O 4.380342 3.750861 3.605472 4.186386 4.790975 18 S 3.635146 3.432756 3.489543 3.732708 3.921672 19 O 3.955236 4.070290 3.949552 3.636172 3.507067 6 7 8 9 10 6 C 0.000000 7 H 4.879066 0.000000 8 H 2.183418 4.766157 0.000000 9 H 3.442573 2.436598 2.495043 0.000000 10 C 4.218662 1.080314 4.573148 2.635882 0.000000 11 C 3.675206 4.021631 5.304322 4.656855 2.941568 12 H 2.130060 5.614090 4.305039 5.012634 4.658235 13 H 1.088635 5.937814 2.458316 4.306965 5.305094 14 H 4.043623 5.101742 5.935311 5.611940 4.021685 15 H 4.600846 3.722049 6.002080 4.922307 2.699636 16 H 4.919416 1.800556 5.560734 3.716432 1.080570 17 O 4.877049 3.839534 4.937733 3.861212 3.704360 18 S 3.884297 4.433271 4.163186 3.833223 4.073477 19 O 3.670034 5.342299 4.558259 4.744686 4.740663 11 12 13 14 15 11 C 0.000000 12 H 2.637704 0.000000 13 H 4.572703 2.492570 0.000000 14 H 1.080183 2.436825 4.763631 0.000000 15 H 1.080280 3.717967 5.560285 1.800881 0.000000 16 H 2.699276 4.923739 6.002588 3.722294 2.081013 17 O 4.730813 5.530465 5.667463 5.476514 4.795854 18 S 4.448334 4.583545 4.525450 5.040952 4.824271 19 O 4.181474 3.860761 4.135191 4.484280 4.748077 16 17 18 19 16 H 0.000000 17 O 4.150086 0.000000 18 S 4.619765 1.406583 0.000000 19 O 5.138893 2.628496 1.406226 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1934240 0.7660107 0.7047874 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2081429516 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\Exo\E3x_exo_IRC1_vhp115.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) = -0.127218079757E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=7.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.92D-06 Max=4.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.74D-07 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.13D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.42D-08 Max=6.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.60D-09 Max=8.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000239842 -0.000038825 0.000191998 2 6 0.000255662 -0.000026118 0.000197400 3 6 0.000129818 -0.000019004 0.000118426 4 6 0.000070682 -0.000019107 0.000074281 5 6 0.000022072 -0.000016538 0.000055076 6 6 0.000107983 -0.000006484 0.000111361 7 1 0.000012184 -0.000001615 0.000005598 8 1 0.000031324 -0.000001816 0.000015890 9 1 0.000034218 -0.000006660 0.000015995 10 6 0.000080918 -0.000015276 0.000059060 11 6 0.000067555 -0.000022099 0.000065302 12 1 -0.000009798 0.000003850 0.000005319 13 1 0.000006377 0.000000610 0.000008957 14 1 0.000001252 -0.000000548 0.000004479 15 1 0.000009074 -0.000003943 0.000007412 16 1 -0.000007214 -0.000006091 0.000005007 17 8 -0.000190018 0.000002537 -0.000098527 18 16 -0.000488436 0.000061027 -0.000489754 19 8 -0.000373496 0.000116099 -0.000353279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489754 RMS 0.000138900 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 16 Maximum DWI gradient std dev = 0.012508052 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 12.81389 # 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 0.079601 -1.332981 1.830098 2 6 0 0.252067 0.002192 1.875744 3 6 0 1.090827 0.718831 0.898942 4 6 0 1.732988 -0.093010 -0.168651 5 6 0 1.499032 -1.547653 -0.139629 6 6 0 0.723207 -2.131459 0.793739 7 1 0 0.780559 2.650424 1.761072 8 1 0 -0.534018 -1.860935 2.558267 9 1 0 -0.217505 0.612251 2.647953 10 6 0 1.249138 2.049459 0.995348 11 6 0 2.492047 0.448095 -1.136103 12 1 0 1.982519 -2.131137 -0.924195 13 1 0 0.549379 -3.206029 0.808896 14 1 0 2.958023 -0.132106 -1.919060 15 1 0 2.697117 1.505642 -1.217029 16 1 0 1.850226 2.632970 0.312822 17 8 0 -2.072745 1.621570 -0.619169 18 16 0 -1.949484 0.230753 -0.788691 19 8 0 -1.506073 -0.671954 -1.771469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347039 0.000000 3 C 2.469729 1.473510 0.000000 4 C 2.875102 2.526211 1.487014 0.000000 5 C 2.437354 2.831725 2.526304 1.473623 0.000000 6 C 1.458025 2.438273 2.875825 2.470047 1.346815 7 H 4.045197 2.702884 2.137892 3.486743 4.663980 8 H 1.088804 2.134247 3.471120 3.962443 3.392651 9 H 2.130982 1.090402 2.186809 3.497867 3.922028 10 C 3.674986 2.441424 1.343475 2.485794 3.780189 11 C 4.217876 3.779889 2.485583 1.343476 2.441731 12 H 3.441552 3.922399 3.498752 2.187939 1.090760 13 H 2.184457 3.394000 3.963054 3.470939 2.133483 14 H 4.876843 4.662699 3.485921 2.136860 2.701629 15 H 4.918755 4.219464 2.770662 2.141104 3.452363 16 H 4.600653 3.452221 2.141063 2.770655 4.219675 17 O 4.400099 3.775146 3.623229 4.198375 4.799117 18 S 3.663401 3.463853 3.511384 3.748316 3.933990 19 O 3.990314 4.104594 3.976087 3.660016 3.529931 6 7 8 9 10 6 C 0.000000 7 H 4.879080 0.000000 8 H 2.183427 4.766129 0.000000 9 H 3.442527 2.436562 2.494970 0.000000 10 C 4.218688 1.080305 4.573132 2.635851 0.000000 11 C 3.675213 4.021575 5.304437 4.657005 2.941474 12 H 2.130062 5.614151 4.305056 5.012637 4.658312 13 H 1.088644 5.937854 2.458317 4.306914 5.305146 14 H 4.043649 5.101684 5.935457 5.612098 4.021602 15 H 4.600871 3.721935 6.002244 4.922525 2.699442 16 H 4.919476 1.800533 5.560740 3.716403 1.080571 17 O 4.888648 3.855572 4.958994 3.890338 3.718153 18 S 3.902231 4.450756 4.192950 3.867275 4.089214 19 O 3.698667 5.361504 4.594038 4.779214 4.759470 11 12 13 14 15 11 C 0.000000 12 H 2.637606 0.000000 13 H 4.572702 2.492566 0.000000 14 H 1.080179 2.436697 4.763644 0.000000 15 H 1.080281 3.717871 5.560305 1.800871 0.000000 16 H 2.699073 4.923863 6.002683 3.722117 2.080513 17 O 4.741475 5.533626 5.676320 5.483951 4.808582 18 S 4.460396 4.588849 4.539611 5.049062 4.837326 19 O 4.200377 3.875224 4.159892 4.499041 4.766145 16 17 18 19 16 H 0.000000 17 O 4.157071 0.000000 18 S 4.628366 1.406521 0.000000 19 O 5.150877 2.628529 1.406182 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1918478 0.7588722 0.6994369 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.7998416226 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\Exo\E3x_exo_IRC1_vhp115.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) = -0.127954492619E-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=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=7.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=4.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.67D-07 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.10D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.37D-08 Max=6.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.52D-09 Max=8.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000227392 -0.000037027 0.000180184 2 6 0.000244448 -0.000023200 0.000187638 3 6 0.000119716 -0.000016770 0.000112796 4 6 0.000061695 -0.000017464 0.000068889 5 6 0.000009091 -0.000014121 0.000047987 6 6 0.000093447 -0.000001986 0.000102192 7 1 0.000011619 -0.000001551 0.000004884 8 1 0.000030746 -0.000001445 0.000013989 9 1 0.000034040 -0.000007117 0.000013925 10 6 0.000072677 -0.000013988 0.000054270 11 6 0.000062626 -0.000020278 0.000062242 12 1 -0.000011659 0.000004991 0.000005896 13 1 0.000004842 0.000001309 0.000008247 14 1 0.000000799 -0.000000209 0.000004422 15 1 0.000008806 -0.000004387 0.000007327 16 1 -0.000008355 -0.000006649 0.000005556 17 8 -0.000182576 0.000000223 -0.000096105 18 16 -0.000429019 0.000048011 -0.000453657 19 8 -0.000350336 0.000111658 -0.000330679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453657 RMS 0.000128298 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 8 Maximum DWI gradient std dev = 0.015266992 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 13.11900 # 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 0.092440 -1.334589 1.841160 2 6 0 0.266090 0.000395 1.887181 3 6 0 1.097991 0.717745 0.905064 4 6 0 1.736534 -0.093906 -0.164839 5 6 0 1.499664 -1.548098 -0.137461 6 6 0 0.728366 -2.132243 0.799432 7 1 0 0.787341 2.649751 1.766130 8 1 0 -0.516476 -1.862998 2.572926 9 1 0 -0.197997 0.609845 2.663168 10 6 0 1.253166 2.048947 0.998613 11 6 0 2.495633 0.446872 -1.132448 12 1 0 1.977593 -2.131010 -0.925855 13 1 0 0.552852 -3.206559 0.813739 14 1 0 2.959082 -0.133190 -1.917003 15 1 0 2.703466 1.504003 -1.211765 16 1 0 1.848691 2.633127 0.311793 17 8 0 -2.080853 1.621994 -0.623303 18 16 0 -1.958602 0.231812 -0.798234 19 8 0 -1.521027 -0.667720 -1.786477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347017 0.000000 3 C 2.469714 1.473501 0.000000 4 C 2.875130 2.526239 1.487013 0.000000 5 C 2.437377 2.831733 2.526311 1.473612 0.000000 6 C 1.458030 2.438246 2.875798 2.470028 1.346808 7 H 4.045180 2.702858 2.137893 3.486727 4.664011 8 H 1.088796 2.134219 3.471096 3.962461 3.392665 9 H 2.130932 1.090395 2.186815 3.497899 3.922027 10 C 3.674981 2.441401 1.343477 2.485777 3.780233 11 C 4.217972 3.779995 2.485605 1.343481 2.441693 12 H 3.441579 3.922410 3.498767 2.187933 1.090765 13 H 2.184456 3.393975 3.963039 3.470926 2.133477 14 H 4.876965 4.662817 3.485945 2.136877 2.701599 15 H 4.918883 4.219609 2.770688 2.141104 3.452332 16 H 4.600668 3.452209 2.141076 2.770644 4.219751 17 O 4.420200 3.800033 3.641239 4.210337 4.806831 18 S 3.691448 3.494890 3.532721 3.763151 3.945162 19 O 4.025884 4.139556 4.002894 3.683839 3.552308 6 7 8 9 10 6 C 0.000000 7 H 4.879083 0.000000 8 H 2.183439 4.766106 0.000000 9 H 3.442486 2.436552 2.494900 0.000000 10 C 4.218701 1.080296 4.573119 2.635837 0.000000 11 C 3.675218 4.021529 5.304536 4.657135 2.941393 12 H 2.130067 5.614193 4.305076 5.012641 4.658371 13 H 1.088653 5.937879 2.458324 4.306867 5.305183 14 H 4.043677 5.101636 5.935587 5.612238 4.021528 15 H 4.600893 3.721845 6.002384 4.922714 2.699278 16 H 4.919519 1.800510 5.560744 3.716392 1.080573 17 O 4.900018 3.871978 4.980795 3.920521 3.732102 18 S 3.919322 4.467952 4.222875 3.901787 4.104399 19 O 3.727133 5.381003 4.630573 4.814761 4.778405 11 12 13 14 15 11 C 0.000000 12 H 2.637523 0.000000 13 H 4.572702 2.492564 0.000000 14 H 1.080177 2.436592 4.763663 0.000000 15 H 1.080283 3.717790 5.560324 1.800862 0.000000 16 H 2.698903 4.923961 6.002756 3.721963 2.080094 17 O 4.752301 5.536024 5.684753 5.491382 4.821817 18 S 4.471930 4.592695 4.552829 5.056529 4.850191 19 O 4.219434 3.888731 4.184232 4.513771 4.784664 16 17 18 19 16 H 0.000000 17 O 4.163905 0.000000 18 S 4.636157 1.406468 0.000000 19 O 5.162686 2.628530 1.406149 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1903219 0.7518972 0.6941932 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3977922477 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\Exo\E3x_exo_IRC1_vhp115.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) = -0.128640160247E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.07D-07 Max=2.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.32D-08 Max=6.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.44D-09 Max=8.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000215256 -0.000035510 0.000168247 2 6 0.000233145 -0.000020488 0.000177592 3 6 0.000109959 -0.000014708 0.000107260 4 6 0.000053525 -0.000016078 0.000063802 5 6 -0.000002076 -0.000012001 0.000041961 6 6 0.000080337 0.000002189 0.000093910 7 1 0.000011044 -0.000001501 0.000004159 8 1 0.000030153 -0.000001098 0.000012029 9 1 0.000033792 -0.000007615 0.000011714 10 6 0.000064748 -0.000012969 0.000049578 11 6 0.000057879 -0.000018627 0.000059170 12 1 -0.000013285 0.000006131 0.000006666 13 1 0.000003482 0.000002010 0.000007659 14 1 0.000000395 0.000000117 0.000004378 15 1 0.000008467 -0.000004890 0.000007198 16 1 -0.000009441 -0.000007250 0.000006161 17 8 -0.000175501 -0.000001611 -0.000093361 18 16 -0.000372606 0.000035915 -0.000419836 19 8 -0.000329274 0.000107985 -0.000308286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419836 RMS 0.000118371 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 20 Maximum DWI gradient std dev = 0.018517035 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 13.42410 # 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 0.105418 -1.336171 1.852385 2 6 0 0.280405 -0.001397 1.898853 3 6 0 1.105112 0.716697 0.911241 4 6 0 1.739858 -0.094755 -0.161069 5 6 0 1.499708 -1.548434 -0.135534 6 6 0 0.733130 -2.132931 0.804996 7 1 0 0.794055 2.649119 1.771227 8 1 0 -0.498545 -1.865065 2.587886 9 1 0 -0.177803 0.607394 2.678833 10 6 0 1.256991 2.048484 1.001842 11 6 0 2.499186 0.445643 -1.128715 12 1 0 1.971672 -2.130716 -0.927985 13 1 0 0.555687 -3.206953 0.818324 14 1 0 2.959979 -0.134272 -1.914939 15 1 0 2.710094 1.502301 -1.206237 16 1 0 1.846669 2.633351 0.310574 17 8 0 -2.089225 1.622281 -0.627617 18 16 0 -1.967115 0.232781 -0.807626 19 8 0 -1.536068 -0.663458 -1.801682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346997 0.000000 3 C 2.469698 1.473493 0.000000 4 C 2.875152 2.526262 1.487012 0.000000 5 C 2.437400 2.831741 2.526314 1.473603 0.000000 6 C 1.458037 2.438221 2.875768 2.470009 1.346802 7 H 4.045163 2.702843 2.137893 3.486712 4.664026 8 H 1.088789 2.134194 3.471073 3.962473 3.392681 9 H 2.130886 1.090390 2.186825 3.497925 3.922027 10 C 3.674974 2.441385 1.343478 2.485759 3.780259 11 C 4.218050 3.780080 2.485625 1.343484 2.441661 12 H 3.441607 3.922423 3.498777 2.187929 1.090771 13 H 2.184456 3.393952 3.963020 3.470914 2.133472 14 H 4.877069 4.662916 3.485968 2.136894 2.701579 15 H 4.918986 4.219725 2.770713 2.141103 3.452307 16 H 4.600678 3.452204 2.141090 2.770635 4.219801 17 O 4.440643 3.825511 3.659502 4.222293 4.814148 18 S 3.719229 3.525793 3.553486 3.777164 3.955161 19 O 4.061924 4.175148 4.029964 3.707658 3.574236 6 7 8 9 10 6 C 0.000000 7 H 4.879069 0.000000 8 H 2.183454 4.766089 0.000000 9 H 3.442448 2.436575 2.494834 0.000000 10 C 4.218698 1.080289 4.573107 2.635844 0.000000 11 C 3.675220 4.021497 5.304609 4.657237 2.941330 12 H 2.130074 5.614210 4.305100 5.012647 4.658403 13 H 1.088662 5.937880 2.458336 4.306825 5.305198 14 H 4.043704 5.101599 5.935694 5.612351 4.021468 15 H 4.600908 3.721786 6.002489 4.922862 2.699155 16 H 4.919539 1.800486 5.560748 3.716401 1.080574 17 O 4.911180 3.888721 5.003129 3.951726 3.746191 18 S 3.935539 4.484778 4.252900 3.936670 4.118958 19 O 3.755446 5.400770 4.667828 4.851284 4.797453 11 12 13 14 15 11 C 0.000000 12 H 2.637460 0.000000 13 H 4.572702 2.492567 0.000000 14 H 1.080176 2.436518 4.763686 0.000000 15 H 1.080286 3.717729 5.560340 1.800853 0.000000 16 H 2.698777 4.924022 6.002798 3.721842 2.079782 17 O 4.763307 5.537697 5.692785 5.498831 4.835562 18 S 4.482885 4.595068 4.565086 5.063312 4.862803 19 O 4.238664 3.901337 4.208234 4.528499 4.803640 16 17 18 19 16 H 0.000000 17 O 4.170579 0.000000 18 S 4.643066 1.406423 0.000000 19 O 5.174310 2.628500 1.406127 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1888563 0.7450888 0.6890584 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0022767165 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\Exo\E3x_exo_IRC1_vhp115.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) = -0.129277983864E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=4.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.54D-07 Max=1.08D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.04D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.27D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.37D-09 Max=8.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000203515 -0.000034261 0.000156307 2 6 0.000221892 -0.000017972 0.000167390 3 6 0.000100580 -0.000012810 0.000101865 4 6 0.000046109 -0.000014931 0.000059010 5 6 -0.000011610 -0.000010135 0.000036855 6 6 0.000068549 0.000006055 0.000086449 7 1 0.000010469 -0.000001464 0.000003433 8 1 0.000029557 -0.000000774 0.000010029 9 1 0.000033492 -0.000008150 0.000009392 10 6 0.000057166 -0.000012205 0.000045013 11 6 0.000053337 -0.000017126 0.000056114 12 1 -0.000014697 0.000007266 0.000007600 13 1 0.000002286 0.000002712 0.000007184 14 1 0.000000035 0.000000427 0.000004345 15 1 0.000008069 -0.000005444 0.000007031 16 1 -0.000010473 -0.000007893 0.000006825 17 8 -0.000168680 -0.000003159 -0.000090365 18 16 -0.000319695 0.000024874 -0.000388536 19 8 -0.000309902 0.000104989 -0.000285942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388536 RMS 0.000109144 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 26 Maximum DWI gradient std dev = 0.022302240 at pt 50 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 13.72920 # 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 0.118526 -1.337732 1.863752 2 6 0 0.294997 -0.003190 1.910738 3 6 0 1.112176 0.715684 0.917461 4 6 0 1.742958 -0.095561 -0.157341 5 6 0 1.499176 -1.548661 -0.133834 6 6 0 0.737502 -2.133527 0.810436 7 1 0 0.800664 2.648524 1.776344 8 1 0 -0.480238 -1.867142 2.603113 9 1 0 -0.156946 0.604893 2.694907 10 6 0 1.260586 2.048066 1.005025 11 6 0 2.502699 0.444405 -1.124909 12 1 0 1.964782 -2.130254 -0.930550 13 1 0 0.557896 -3.207211 0.822665 14 1 0 2.960716 -0.135355 -1.912867 15 1 0 2.716981 1.500528 -1.200461 16 1 0 1.844136 2.633637 0.309165 17 8 0 -2.097876 1.622438 -0.632106 18 16 0 -1.974989 0.233667 -0.816856 19 8 0 -1.551211 -0.659170 -1.817062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346979 0.000000 3 C 2.469681 1.473486 0.000000 4 C 2.875167 2.526277 1.487012 0.000000 5 C 2.437424 2.831749 2.526311 1.473595 0.000000 6 C 1.458045 2.438198 2.875732 2.469987 1.346797 7 H 4.045144 2.702840 2.137894 3.486697 4.664018 8 H 1.088783 2.134172 3.471051 3.962475 3.392697 9 H 2.130844 1.090385 2.186838 3.497941 3.922030 10 C 3.674961 2.441378 1.343478 2.485742 3.780260 11 C 4.218101 3.780137 2.485643 1.343486 2.441638 12 H 3.441638 3.922436 3.498778 2.187929 1.090777 13 H 2.184459 3.393932 3.962994 3.470901 2.133469 14 H 4.877151 4.662990 3.485989 2.136911 2.701571 15 H 4.919054 4.219803 2.770735 2.141103 3.452289 16 H 4.600678 3.452205 2.141105 2.770629 4.219818 17 O 4.461429 3.851566 3.678015 4.234257 4.821092 18 S 3.746699 3.556502 3.573623 3.790314 3.963967 19 O 4.098397 4.211329 4.057274 3.731472 3.595736 6 7 8 9 10 6 C 0.000000 7 H 4.879034 0.000000 8 H 2.183471 4.766077 0.000000 9 H 3.442414 2.436638 2.494775 0.000000 10 C 4.218672 1.080283 4.573095 2.635877 0.000000 11 C 3.675215 4.021483 5.304649 4.657302 2.941290 12 H 2.130084 5.614193 4.305128 5.012654 4.658401 13 H 1.088672 5.937851 2.458354 4.306789 5.305183 14 H 4.043729 5.101576 5.935766 5.612430 4.021425 15 H 4.600913 3.721765 6.002549 4.922958 2.699084 16 H 4.919528 1.800463 5.560748 3.716436 1.080576 17 O 4.922151 3.905767 5.025989 3.983920 3.760402 18 S 3.950860 4.501163 4.282974 3.971847 4.132824 19 O 3.783607 5.420768 4.705755 4.888732 4.816587 11 12 13 14 15 11 C 0.000000 12 H 2.637422 0.000000 13 H 4.572701 2.492574 0.000000 14 H 1.080176 2.436483 4.763715 0.000000 15 H 1.080288 3.717692 5.560351 1.800845 0.000000 16 H 2.698705 4.924033 6.002799 3.721760 2.079607 17 O 4.774506 5.538679 5.700438 5.506319 4.849819 18 S 4.493216 4.595959 4.576371 5.069379 4.875107 19 O 4.258068 3.913081 4.231903 4.543243 4.823066 16 17 18 19 16 H 0.000000 17 O 4.177077 0.000000 18 S 4.649031 1.406385 0.000000 19 O 5.185731 2.628441 1.406114 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1874611 0.7384499 0.6840343 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6136191608 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\Exo\E3x_exo_IRC1_vhp115.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) = -0.129870828492E-01 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.87D-06 Max=4.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.47D-07 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.01D-07 Max=2.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.23D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.31D-09 Max=8.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000192232 -0.000033262 0.000144467 2 6 0.000210823 -0.000015648 0.000157170 3 6 0.000091623 -0.000011043 0.000096664 4 6 0.000039420 -0.000013988 0.000054499 5 6 -0.000019692 -0.000008514 0.000032557 6 6 0.000057997 0.000009636 0.000079744 7 1 0.000009900 -0.000001437 0.000002712 8 1 0.000028970 -0.000000473 0.000008008 9 1 0.000033153 -0.000008719 0.000006984 10 6 0.000049968 -0.000011696 0.000040604 11 6 0.000049005 -0.000015757 0.000053103 12 1 -0.000015914 0.000008390 0.000008668 13 1 0.000001239 0.000003413 0.000006807 14 1 -0.000000284 0.000000725 0.000004317 15 1 0.000007619 -0.000006039 0.000006834 16 1 -0.000011455 -0.000008580 0.000007542 17 8 -0.000162017 -0.000004616 -0.000087170 18 16 -0.000270723 0.000015068 -0.000359943 19 8 -0.000291865 0.000102543 -0.000263567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359943 RMS 0.000100631 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 7 Maximum DWI gradient std dev = 0.026671145 at pt 67 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.03430 # 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 0.131755 -1.339278 1.875239 2 6 0 0.309853 -0.004989 1.922810 3 6 0 1.119171 0.714702 0.923714 4 6 0 1.745834 -0.096326 -0.153659 5 6 0 1.498082 -1.548781 -0.132350 6 6 0 0.741490 -2.134032 0.815753 7 1 0 0.807136 2.647961 1.781463 8 1 0 -0.461568 -1.869239 2.618575 9 1 0 -0.135447 0.602335 2.711351 10 6 0 1.263928 2.047686 1.008151 11 6 0 2.506164 0.443151 -1.121037 12 1 0 1.956951 -2.129622 -0.933519 13 1 0 0.559489 -3.207337 0.826773 14 1 0 2.961295 -0.136445 -1.910787 15 1 0 2.724108 1.498678 -1.194456 16 1 0 1.841067 2.633979 0.307565 17 8 0 -2.106814 1.622475 -0.636760 18 16 0 -1.982196 0.234483 -0.825920 19 8 0 -1.566457 -0.654862 -1.832586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346963 0.000000 3 C 2.469661 1.473480 0.000000 4 C 2.875171 2.526283 1.487013 0.000000 5 C 2.437449 2.831760 2.526302 1.473588 0.000000 6 C 1.458055 2.438178 2.875689 2.469962 1.346792 7 H 4.045121 2.702853 2.137893 3.486684 4.663982 8 H 1.088778 2.134152 3.471028 3.962464 3.392714 9 H 2.130807 1.090381 2.186855 3.497946 3.922034 10 C 3.674940 2.441380 1.343477 2.485725 3.780232 11 C 4.218121 3.780161 2.485658 1.343487 2.441624 12 H 3.441672 3.922450 3.498767 2.187931 1.090783 13 H 2.184464 3.393913 3.962957 3.470886 2.133467 14 H 4.877202 4.663034 3.486010 2.136926 2.701578 15 H 4.919077 4.219833 2.770756 2.141102 3.452278 16 H 4.600665 3.452215 2.141121 2.770625 4.219792 17 O 4.482556 3.878186 3.696770 4.246241 4.827688 18 S 3.773827 3.586970 3.593091 3.802575 3.971574 19 O 4.135253 4.248044 4.084787 3.755266 3.616806 6 7 8 9 10 6 C 0.000000 7 H 4.878971 0.000000 8 H 2.183491 4.766073 0.000000 9 H 3.442385 2.436748 2.494722 0.000000 10 C 4.218617 1.080277 4.573085 2.635940 0.000000 11 C 3.675201 4.021490 5.304647 4.657321 2.941279 12 H 2.130098 5.614134 4.305160 5.012663 4.658355 13 H 1.088682 5.937783 2.458377 4.306758 5.305130 14 H 4.043749 5.101570 5.935797 5.612465 4.021403 15 H 4.600902 3.721791 6.002550 4.922988 2.699077 16 H 4.919477 1.800440 5.560743 3.716500 1.080578 17 O 4.932948 3.923076 5.049366 4.017066 3.774711 18 S 3.965276 4.517045 4.313061 4.007253 4.145943 19 O 3.811595 5.440949 4.744293 4.927036 4.835766 11 12 13 14 15 11 C 0.000000 12 H 2.637415 0.000000 13 H 4.572699 2.492589 0.000000 14 H 1.080176 2.436497 4.763747 0.000000 15 H 1.080291 3.717685 5.560353 1.800837 0.000000 16 H 2.698700 4.923983 6.002749 3.721726 2.079600 17 O 4.785906 5.538997 5.707730 5.513862 4.864583 18 S 4.502889 4.595372 4.586685 5.074705 4.887055 19 O 4.277636 3.923982 4.255228 4.558005 4.842922 16 17 18 19 16 H 0.000000 17 O 4.183378 0.000000 18 S 4.653999 1.406355 0.000000 19 O 5.196916 2.628355 1.406111 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1861459 0.7319828 0.6791221 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2321702265 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\Exo\E3x_exo_IRC1_vhp115.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) = -0.130421508659E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.85D-06 Max=4.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.40D-07 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.99D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.18D-08 Max=5.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.25D-09 Max=7.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000181480 -0.000032498 0.000132830 2 6 0.000200036 -0.000013505 0.000147028 3 6 0.000083126 -0.000009399 0.000091699 4 6 0.000033400 -0.000013233 0.000050253 5 6 -0.000026478 -0.000007103 0.000028959 6 6 0.000048602 0.000012948 0.000073742 7 1 0.000009344 -0.000001420 0.000002005 8 1 0.000028400 -0.000000192 0.000005980 9 1 0.000032792 -0.000009317 0.000004512 10 6 0.000043185 -0.000011427 0.000036380 11 6 0.000044885 -0.000014512 0.000050152 12 1 -0.000016958 0.000009501 0.000009849 13 1 0.000000332 0.000004110 0.000006520 14 1 -0.000000564 0.000001010 0.000004296 15 1 0.000007131 -0.000006665 0.000006617 16 1 -0.000012390 -0.000009310 0.000008313 17 8 -0.000155416 -0.000006127 -0.000083840 18 16 -0.000226091 0.000006672 -0.000334075 19 8 -0.000274816 0.000100468 -0.000241220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334075 RMS 0.000092831 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 9 Maximum DWI gradient std dev = 0.031753461 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.33940 # 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 0.145099 -1.340817 1.886829 2 6 0 0.324963 -0.006803 1.935049 3 6 0 1.126084 0.713747 0.929989 4 6 0 1.748484 -0.097054 -0.150025 5 6 0 1.496435 -1.548796 -0.131071 6 6 0 0.745099 -2.134451 0.820949 7 1 0 0.813437 2.647424 1.786569 8 1 0 -0.442545 -1.871366 2.634239 9 1 0 -0.113322 0.599710 2.728126 10 6 0 1.266993 2.047341 1.011213 11 6 0 2.509575 0.441880 -1.117106 12 1 0 1.948201 -2.128818 -0.936864 13 1 0 0.560481 -3.207332 0.830661 14 1 0 2.961716 -0.137543 -1.908701 15 1 0 2.731456 1.496745 -1.188236 16 1 0 1.837435 2.634372 0.305774 17 8 0 -2.116043 1.622402 -0.641570 18 16 0 -1.988726 0.235241 -0.834821 19 8 0 -1.581790 -0.650540 -1.848209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346948 0.000000 3 C 2.469637 1.473476 0.000000 4 C 2.875163 2.526280 1.487014 0.000000 5 C 2.437474 2.831773 2.526284 1.473582 0.000000 6 C 1.458066 2.438159 2.875635 2.469931 1.346788 7 H 4.045094 2.702882 2.137892 3.486670 4.663914 8 H 1.088775 2.134135 3.471005 3.962438 3.392732 9 H 2.130776 1.090378 2.186877 3.497936 3.922041 10 C 3.674910 2.441393 1.343475 2.485706 3.780166 11 C 4.218101 3.780144 2.485670 1.343486 2.441620 12 H 3.441709 3.922465 3.498742 2.187937 1.090789 13 H 2.184471 3.393896 3.962908 3.470869 2.133467 14 H 4.877217 4.663043 3.486029 2.136940 2.701602 15 H 4.919047 4.219807 2.770773 2.141101 3.452275 16 H 4.600637 3.452233 2.141136 2.770623 4.219717 17 O 4.504023 3.905352 3.715755 4.258252 4.833953 18 S 3.800598 3.617170 3.611865 3.813936 3.977990 19 O 4.172426 4.285224 4.112450 3.779007 3.637430 6 7 8 9 10 6 C 0.000000 7 H 4.878875 0.000000 8 H 2.183514 4.766078 0.000000 9 H 3.442361 2.436913 2.494678 0.000000 10 C 4.218526 1.080273 4.573073 2.636039 0.000000 11 C 3.675175 4.021522 5.304593 4.657286 2.941302 12 H 2.130115 5.614024 4.305197 5.012673 4.658256 13 H 1.088693 5.937669 2.458405 4.306733 5.305031 14 H 4.043763 5.101584 5.935776 5.612447 4.021405 15 H 4.600873 3.721871 6.002481 4.922940 2.699145 16 H 4.919378 1.800416 5.560731 3.716598 1.080580 17 O 4.943586 3.940606 5.073257 4.051128 3.789089 18 S 3.978796 4.532375 4.343138 4.042842 4.158276 19 O 3.839376 5.461253 4.783371 4.966121 4.854937 11 12 13 14 15 11 C 0.000000 12 H 2.637445 0.000000 13 H 4.572692 2.492610 0.000000 14 H 1.080178 2.436566 4.763784 0.000000 15 H 1.080293 3.717713 5.560344 1.800829 0.000000 16 H 2.698774 4.923860 6.002635 3.721749 2.079792 17 O 4.797510 5.538675 5.714680 5.521473 4.879844 18 S 4.511884 4.593320 4.596042 5.079278 4.898614 19 O 4.297343 3.934043 4.278184 4.572775 4.863177 16 17 18 19 16 H 0.000000 17 O 4.189455 0.000000 18 S 4.657929 1.406332 0.000000 19 O 5.207820 2.628244 1.406115 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1849205 0.7256888 0.6743221 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8582887396 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\Exo\E3x_exo_IRC1_vhp115.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) = -0.130932753914E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.50D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=4.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.34D-07 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.14D-08 Max=5.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.20D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000171307 -0.000031962 0.000121463 2 6 0.000189614 -0.000011524 0.000137048 3 6 0.000075089 -0.000007856 0.000086998 4 6 0.000028003 -0.000012644 0.000046263 5 6 -0.000032114 -0.000005888 0.000025973 6 6 0.000040287 0.000016018 0.000068402 7 1 0.000008807 -0.000001411 0.000001319 8 1 0.000027856 0.000000069 0.000003954 9 1 0.000032419 -0.000009940 0.000001992 10 6 0.000036864 -0.000011394 0.000032378 11 6 0.000040988 -0.000013367 0.000047283 12 1 -0.000017847 0.000010598 0.000011124 13 1 -0.000000450 0.000004804 0.000006312 14 1 -0.000000813 0.000001282 0.000004279 15 1 0.000006613 -0.000007316 0.000006385 16 1 -0.000013279 -0.000010084 0.000009137 17 8 -0.000148812 -0.000007826 -0.000080429 18 16 -0.000186066 -0.000000133 -0.000310867 19 8 -0.000258466 0.000098574 -0.000219012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310867 RMS 0.000085723 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.037581406 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.64451 # 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 0.158559 -1.342356 1.898503 2 6 0 0.340318 -0.008638 1.947431 3 6 0 1.132907 0.712815 0.936277 4 6 0 1.750907 -0.097747 -0.146443 5 6 0 1.494249 -1.548707 -0.129985 6 6 0 0.748340 -2.134788 0.826027 7 1 0 0.819538 2.646905 1.791651 8 1 0 -0.423169 -1.873537 2.650077 9 1 0 -0.090587 0.597007 2.745197 10 6 0 1.269761 2.047024 1.014203 11 6 0 2.512924 0.440586 -1.113125 12 1 0 1.938557 -2.127840 -0.940559 13 1 0 0.560887 -3.207200 0.834341 14 1 0 2.961978 -0.138653 -1.906612 15 1 0 2.739005 1.494723 -1.181819 16 1 0 1.833220 2.634808 0.303794 17 8 0 -2.125559 1.622229 -0.646526 18 16 0 -1.994583 0.235959 -0.843569 19 8 0 -1.597185 -0.646217 -1.863878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346934 0.000000 3 C 2.469607 1.473473 0.000000 4 C 2.875140 2.526264 1.487016 0.000000 5 C 2.437502 2.831789 2.526255 1.473578 0.000000 6 C 1.458080 2.438143 2.875568 2.469894 1.346785 7 H 4.045061 2.702930 2.137889 3.486656 4.663806 8 H 1.088772 2.134120 3.470979 3.962393 3.392750 9 H 2.130750 1.090375 2.186902 3.497909 3.922049 10 C 3.674867 2.441419 1.343471 2.485687 3.780058 11 C 4.218035 3.780082 2.485680 1.343483 2.441628 12 H 3.441751 3.922482 3.498700 2.187946 1.090795 13 H 2.184480 3.393879 3.962842 3.470848 2.133469 14 H 4.877188 4.663009 3.486046 2.136952 2.701645 15 H 4.918953 4.219716 2.770788 2.141098 3.452280 16 H 4.600589 3.452261 2.141152 2.770621 4.219581 17 O 4.525829 3.933051 3.734956 4.270291 4.839902 18 S 3.827016 3.647091 3.629936 3.824400 3.983238 19 O 4.209840 4.322789 4.140198 3.802647 3.657573 6 7 8 9 10 6 C 0.000000 7 H 4.878739 0.000000 8 H 2.183540 4.766090 0.000000 9 H 3.442343 2.437142 2.494644 0.000000 10 C 4.218393 1.080270 4.573061 2.636178 0.000000 11 C 3.675135 4.021582 5.304478 4.657187 2.941364 12 H 2.130138 5.613854 4.305239 5.012685 4.658096 13 H 1.088703 5.937499 2.458439 4.306714 5.304877 14 H 4.043768 5.101620 5.935693 5.612369 4.021435 15 H 4.600820 3.722015 6.002328 4.922798 2.699301 16 H 4.919221 1.800393 5.560711 3.716734 1.080582 17 O 4.954077 3.958315 5.097656 4.086071 3.803507 18 S 3.991443 4.547122 4.373200 4.078578 4.169797 19 O 3.866901 5.481614 4.822905 5.005899 4.874041 11 12 13 14 15 11 C 0.000000 12 H 2.637515 0.000000 13 H 4.572681 2.492641 0.000000 14 H 1.080180 2.436701 4.763826 0.000000 15 H 1.080295 3.717779 5.560322 1.800822 0.000000 16 H 2.698938 4.923649 6.002447 3.721838 2.080213 17 O 4.809316 5.537734 5.721306 5.529155 4.895587 18 S 4.520194 4.589830 4.604471 5.083099 4.909761 19 O 4.317149 3.943247 4.300732 4.587529 4.883787 16 17 18 19 16 H 0.000000 17 O 4.195277 0.000000 18 S 4.660792 1.406316 0.000000 19 O 5.218391 2.628112 1.406126 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1837940 0.7195676 0.6696336 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.4923084756 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\Exo\E3x_exo_IRC1_vhp115.chk" B after Tr= 0.000443 -0.000071 0.000487 Rot= 1.000000 0.000005 -0.000077 0.000015 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131407167187E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=7.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.83D-06 Max=4.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.28D-07 Max=1.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.96D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.10D-08 Max=5.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.16D-09 Max=7.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000161705 -0.000031631 0.000110421 2 6 0.000179620 -0.000009697 0.000127282 3 6 0.000067541 -0.000006414 0.000082582 4 6 0.000023195 -0.000012198 0.000042516 5 6 -0.000036716 -0.000004861 0.000023541 6 6 0.000032987 0.000018864 0.000063660 7 1 0.000008306 -0.000001412 0.000000664 8 1 0.000027346 0.000000317 0.000001935 9 1 0.000032033 -0.000010575 -0.000000539 10 6 0.000031013 -0.000011575 0.000028617 11 6 0.000037296 -0.000012309 0.000044493 12 1 -0.000018604 0.000011683 0.000012480 13 1 -0.000001115 0.000005492 0.000006173 14 1 -0.000001032 0.000001547 0.000004270 15 1 0.000006066 -0.000007986 0.000006138 16 1 -0.000014122 -0.000010899 0.000010008 17 8 -0.000142148 -0.000009761 -0.000076995 18 16 -0.000150815 -0.000005216 -0.000290088 19 8 -0.000242556 0.000096630 -0.000197159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290088 RMS 0.000079264 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 12 Maximum DWI gradient std dev = 0.044148714 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.94961 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001497 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.009535 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.02268 -14.94961 2 -0.02263 -14.64451 3 -0.02258 -14.33940 4 -0.02252 -14.03430 5 -0.02246 -13.72920 6 -0.02240 -13.42410 7 -0.02233 -13.11900 8 -0.02226 -12.81389 9 -0.02218 -12.50879 10 -0.02209 -12.20369 11 -0.02200 -11.89858 12 -0.02191 -11.59348 13 -0.02180 -11.28837 14 -0.02169 -10.98327 15 -0.02157 -10.67817 16 -0.02144 -10.37306 17 -0.02131 -10.06796 18 -0.02116 -9.76286 19 -0.02100 -9.45775 20 -0.02083 -9.15265 21 -0.02064 -8.84754 22 -0.02044 -8.54243 23 -0.02022 -8.23731 24 -0.01998 -7.93220 25 -0.01972 -7.62709 26 -0.01944 -7.32198 27 -0.01913 -7.01688 28 -0.01880 -6.71178 29 -0.01843 -6.40669 30 -0.01803 -6.10160 31 -0.01759 -5.79652 32 -0.01712 -5.49143 33 -0.01659 -5.18635 34 -0.01602 -4.88126 35 -0.01540 -4.57617 36 -0.01471 -4.27107 37 -0.01396 -3.96596 38 -0.01314 -3.66085 39 -0.01224 -3.35574 40 -0.01126 -3.05062 41 -0.01020 -2.74550 42 -0.00906 -2.44039 43 -0.00784 -2.13529 44 -0.00654 -1.83020 45 -0.00518 -1.52512 46 -0.00380 -1.22006 47 -0.00246 -0.91502 48 -0.00126 -0.61000 49 -0.00036 -0.30501 50 0.00000 0.00000 51 -0.00046 0.30508 52 -0.00199 0.61012 53 -0.00469 0.91520 54 -0.00846 1.22028 55 -0.01299 1.52536 56 -0.01785 1.83040 57 -0.02262 2.13534 58 -0.02692 2.44004 59 -0.03054 2.74435 60 -0.03346 3.04845 61 -0.03574 3.35260 62 -0.03745 3.65644 63 -0.03870 3.95979 64 -0.03964 4.26334 65 -0.04035 4.56740 66 -0.04090 4.87179 67 -0.04131 5.17640 68 -0.04161 5.48118 69 -0.04179 5.78586 70 -0.04188 6.08697 -------------------------------------------------------------------------- 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 0.158559 -1.342356 1.898503 2 6 0 0.340318 -0.008638 1.947431 3 6 0 1.132907 0.712815 0.936277 4 6 0 1.750907 -0.097747 -0.146443 5 6 0 1.494249 -1.548707 -0.129985 6 6 0 0.748340 -2.134788 0.826027 7 1 0 0.819538 2.646905 1.791651 8 1 0 -0.423169 -1.873537 2.650077 9 1 0 -0.090587 0.597007 2.745197 10 6 0 1.269761 2.047024 1.014203 11 6 0 2.512924 0.440586 -1.113125 12 1 0 1.938557 -2.127840 -0.940559 13 1 0 0.560887 -3.207200 0.834341 14 1 0 2.961978 -0.138653 -1.906612 15 1 0 2.739005 1.494723 -1.181819 16 1 0 1.833220 2.634808 0.303794 17 8 0 -2.125559 1.622229 -0.646526 18 16 0 -1.994583 0.235959 -0.843569 19 8 0 -1.597185 -0.646217 -1.863878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346934 0.000000 3 C 2.469607 1.473473 0.000000 4 C 2.875140 2.526264 1.487016 0.000000 5 C 2.437502 2.831789 2.526255 1.473578 0.000000 6 C 1.458080 2.438143 2.875568 2.469894 1.346785 7 H 4.045061 2.702930 2.137889 3.486656 4.663806 8 H 1.088772 2.134120 3.470979 3.962393 3.392750 9 H 2.130750 1.090375 2.186902 3.497909 3.922049 10 C 3.674867 2.441419 1.343471 2.485687 3.780058 11 C 4.218035 3.780082 2.485680 1.343483 2.441628 12 H 3.441751 3.922482 3.498700 2.187946 1.090795 13 H 2.184480 3.393879 3.962842 3.470848 2.133469 14 H 4.877188 4.663009 3.486046 2.136952 2.701645 15 H 4.918953 4.219716 2.770788 2.141098 3.452280 16 H 4.600589 3.452261 2.141152 2.770621 4.219581 17 O 4.525829 3.933051 3.734956 4.270291 4.839902 18 S 3.827016 3.647091 3.629936 3.824400 3.983238 19 O 4.209840 4.322789 4.140198 3.802647 3.657573 6 7 8 9 10 6 C 0.000000 7 H 4.878739 0.000000 8 H 2.183540 4.766090 0.000000 9 H 3.442343 2.437142 2.494644 0.000000 10 C 4.218393 1.080270 4.573061 2.636178 0.000000 11 C 3.675135 4.021582 5.304478 4.657187 2.941364 12 H 2.130138 5.613854 4.305239 5.012685 4.658096 13 H 1.088703 5.937499 2.458439 4.306714 5.304877 14 H 4.043768 5.101620 5.935693 5.612369 4.021435 15 H 4.600820 3.722015 6.002328 4.922798 2.699301 16 H 4.919221 1.800393 5.560711 3.716734 1.080582 17 O 4.954077 3.958315 5.097656 4.086071 3.803507 18 S 3.991443 4.547122 4.373200 4.078578 4.169797 19 O 3.866901 5.481614 4.822905 5.005899 4.874041 11 12 13 14 15 11 C 0.000000 12 H 2.637515 0.000000 13 H 4.572681 2.492641 0.000000 14 H 1.080180 2.436701 4.763826 0.000000 15 H 1.080295 3.717779 5.560322 1.800822 0.000000 16 H 2.698938 4.923649 6.002447 3.721838 2.080213 17 O 4.809316 5.537734 5.721306 5.529155 4.895587 18 S 4.520194 4.589830 4.604471 5.083099 4.909761 19 O 4.317149 3.943247 4.300732 4.587529 4.883787 16 17 18 19 16 H 0.000000 17 O 4.195277 0.000000 18 S 4.660792 1.406316 0.000000 19 O 5.218391 2.628112 1.406126 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1837940 0.7195676 0.6696336 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18791 -1.11979 -1.09016 -1.01293 -0.99034 Alpha occ. eigenvalues -- -0.90308 -0.83645 -0.76737 -0.73636 -0.71973 Alpha occ. eigenvalues -- -0.62902 -0.60539 -0.59213 -0.56052 -0.54537 Alpha occ. eigenvalues -- -0.54082 -0.52826 -0.52407 -0.50572 -0.49315 Alpha occ. eigenvalues -- -0.48686 -0.44855 -0.44073 -0.44007 -0.42680 Alpha occ. eigenvalues -- -0.40082 -0.39845 -0.35217 -0.31891 Alpha virt. eigenvalues -- -0.02848 -0.01374 0.01563 0.03732 0.03872 Alpha virt. eigenvalues -- 0.09392 0.11306 0.13991 0.14255 0.15367 Alpha virt. eigenvalues -- 0.16714 0.18830 0.19675 0.19810 0.21134 Alpha virt. eigenvalues -- 0.21482 0.21774 0.21930 0.22186 0.22397 Alpha virt. eigenvalues -- 0.22759 0.22830 0.23975 0.30626 0.31412 Alpha virt. eigenvalues -- 0.31741 0.32912 0.35496 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.142630 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.177491 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.960363 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.953018 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.152240 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.152302 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.841909 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853949 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847356 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.343640 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.352663 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846280 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850906 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841811 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841589 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841098 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572100 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.859348 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.569307 Mulliken charges: 1 1 C -0.142630 2 C -0.177491 3 C 0.039637 4 C 0.046982 5 C -0.152240 6 C -0.152302 7 H 0.158091 8 H 0.146051 9 H 0.152644 10 C -0.343640 11 C -0.352663 12 H 0.153720 13 H 0.149094 14 H 0.158189 15 H 0.158411 16 H 0.158902 17 O -0.572100 18 S 1.140652 19 O -0.569307 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003420 2 C -0.024847 3 C 0.039637 4 C 0.046982 5 C 0.001480 6 C -0.003207 10 C -0.026647 11 C -0.036063 17 O -0.572100 18 S 1.140652 19 O -0.569307 APT charges: 1 1 C -0.142630 2 C -0.177491 3 C 0.039637 4 C 0.046982 5 C -0.152240 6 C -0.152302 7 H 0.158091 8 H 0.146051 9 H 0.152644 10 C -0.343640 11 C -0.352663 12 H 0.153720 13 H 0.149094 14 H 0.158189 15 H 0.158411 16 H 0.158902 17 O -0.572100 18 S 1.140652 19 O -0.569307 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.003420 2 C -0.024847 3 C 0.039637 4 C 0.046982 5 C 0.001480 6 C -0.003207 10 C -0.026647 11 C -0.036063 17 O -0.572100 18 S 1.140652 19 O -0.569307 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3213 Y= -0.2597 Z= 1.5564 Tot= 1.6103 N-N= 3.274923084756D+02 E-N=-5.836308501005D+02 KE=-3.417619795693D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 39.954 4.717 123.804 -33.553 14.534 67.095 This type of calculation cannot be archived. AND THIS OUR LIFE, EXEMPT FROM PUBLIC HAUNT, FINDS TONGUES IN TREES, BOOKS IN THE RUNNING BROOKS, SERMONS IN STONES, AND GOOD IN EVERYTHING. I WOULD NOT CHANGE IT. -- W. SHAKESPEARE AS YOU LIKE IT, ACT II, SCENE 1. Job cpu time: 0 days 0 hours 3 minutes 16.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 16 20:53:28 2017.