Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3140. 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 17-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.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 -0.65589 -0.72981 -0.64523 C -0.65608 0.73008 -0.64508 C -1.80187 1.41348 -0.05858 C -2.85298 0.7237 0.4465 C -2.85275 -0.7243 0.44638 C -1.80143 -1.41367 -0.05884 C 0.48523 -1.41304 -0.99113 C 0.48472 1.41378 -0.99085 H -1.7843 2.50323 -0.05863 H -3.71983 1.23135 0.86832 H -3.71945 -1.2323 0.86811 H -1.78351 -2.50341 -0.05905 H 0.60155 -2.46552 -0.75909 H 0.60074 2.4662 -0.75848 O 1.42227 0.00012 1.74051 O 3.12548 -0.00008 -0.18105 S 1.81088 -0.00014 0.37067 H 1.17752 1.09286 -1.76297 H 1.17751 -1.09182 -1.76364 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 -0.655893 -0.729811 -0.645227 2 6 0 -0.656076 0.730084 -0.645083 3 6 0 -1.801870 1.413479 -0.058584 4 6 0 -2.852975 0.723695 0.446501 5 6 0 -2.852754 -0.724299 0.446376 6 6 0 -1.801429 -1.413667 -0.058837 7 6 0 0.485233 -1.413043 -0.991134 8 6 0 0.484720 1.413780 -0.990852 9 1 0 -1.784295 2.503230 -0.058627 10 1 0 -3.719832 1.231352 0.868318 11 1 0 -3.719449 -1.232298 0.868110 12 1 0 -1.783510 -2.503413 -0.059053 13 1 0 0.601551 -2.465517 -0.759092 14 1 0 0.600737 2.466202 -0.758484 15 8 0 1.422269 0.000115 1.740507 16 8 0 3.125481 -0.000079 -0.181045 17 16 0 1.810878 -0.000138 0.370673 18 1 0 1.177518 1.092862 -1.762966 19 1 0 1.177506 -1.091815 -1.763641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459895 0.000000 3 C 2.500221 1.457345 0.000000 4 C 2.851617 2.453153 1.354893 0.000000 5 C 2.453126 2.851650 2.435043 1.447994 0.000000 6 C 1.457314 2.500237 2.827146 2.435042 1.354900 7 C 1.374273 2.452617 3.753627 4.216168 3.699049 8 C 2.452639 1.374195 2.469335 3.698974 4.216128 9 H 3.474183 2.181938 1.089893 2.136346 3.437088 10 H 3.940140 3.453730 2.137965 1.089535 2.180466 11 H 3.453702 3.940171 3.396470 2.180468 1.089533 12 H 2.181922 3.474197 3.916935 3.437087 2.136349 13 H 2.146347 3.436057 4.616682 4.853687 4.051816 14 H 3.436051 2.146286 2.714886 4.051721 4.853616 15 O 3.247041 3.247062 3.953403 4.525012 4.524972 16 O 3.879016 3.879258 5.127566 6.054717 6.054539 17 S 2.765761 2.766016 3.903143 4.720298 4.720127 18 H 2.816536 2.177920 3.447385 4.611171 4.942303 19 H 2.177900 2.816471 4.249753 4.942224 4.611100 6 7 8 9 10 6 C 0.000000 7 C 2.469413 0.000000 8 C 3.753610 2.826823 0.000000 9 H 3.916934 4.621420 2.684096 0.000000 10 H 3.396471 5.304051 4.600875 2.494635 0.000000 11 H 2.137972 4.600957 5.304008 4.307880 2.463650 12 H 1.089893 2.684190 4.621419 5.006643 4.307880 13 H 2.714969 1.084009 3.887970 5.556200 5.915205 14 H 4.616632 3.887931 1.083996 2.485870 4.778981 15 O 3.953308 3.215107 3.215240 4.447979 5.358905 16 O 5.127144 3.102196 3.102967 5.512481 7.033910 17 S 3.902730 2.368154 2.368884 4.401865 5.687967 18 H 4.249808 2.711926 1.085872 3.696789 5.561193 19 H 3.447318 1.085908 2.712040 4.960210 6.025631 11 12 13 14 15 11 H 0.000000 12 H 2.494639 0.000000 13 H 4.779085 2.485962 0.000000 14 H 5.915126 5.556160 4.931719 0.000000 15 O 5.358842 4.447818 3.605678 3.605753 0.000000 16 O 7.033645 5.511783 3.575297 3.576354 2.567741 17 S 5.687722 4.401213 2.969332 2.970231 1.423890 18 H 6.025713 4.960262 3.741866 1.796587 3.678087 19 H 5.561117 3.696734 1.796636 3.741990 3.678488 16 17 18 19 16 O 0.000000 17 S 1.425684 0.000000 18 H 2.737070 2.479558 0.000000 19 H 2.736988 2.479559 2.184677 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0049247 0.7010917 0.6546200 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7058337372 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400169976973E-02 A.U. after 22 cycles NFock= 21 Conv=0.35D-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=1.45D-02 Max=1.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=7.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.65D-03 Max=2.89D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.23D-04 Max=5.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.62D-05 Max=8.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.82D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.96D-06 Max=6.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.18D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.36D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.04D-08 Max=6.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.33D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-09 Max=3.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17908 -1.10951 -1.09182 -1.03166 -0.99735 Alpha occ. eigenvalues -- -0.91016 -0.85895 -0.78218 -0.73672 -0.73124 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60121 -0.55492 -0.55255 Alpha occ. eigenvalues -- -0.54159 -0.53718 -0.53271 -0.52192 -0.51224 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43512 -0.43164 Alpha occ. eigenvalues -- -0.41520 -0.39893 -0.32948 -0.32939 Alpha virt. eigenvalues -- -0.05483 -0.01557 0.01626 0.02778 0.04669 Alpha virt. eigenvalues -- 0.08205 0.10208 0.13076 0.13405 0.14854 Alpha virt. eigenvalues -- 0.15964 0.16995 0.17581 0.18357 0.19663 Alpha virt. eigenvalues -- 0.19752 0.20193 0.20424 0.20818 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21531 0.22060 0.28961 0.29303 Alpha virt. eigenvalues -- 0.30129 0.30221 0.33750 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948844 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948672 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172207 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125494 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125517 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172173 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 C 4.412443 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412526 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844508 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849771 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849770 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844515 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 0.834131 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834118 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.643717 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.672704 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.660322 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824289 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.824278 Mulliken charges: 1 1 C 0.051156 2 C 0.051328 3 C -0.172207 4 C -0.125494 5 C -0.125517 6 C -0.172173 7 C -0.412443 8 C -0.412526 9 H 0.155492 10 H 0.150229 11 H 0.150230 12 H 0.155485 13 H 0.165869 14 H 0.165882 15 O -0.643717 16 O -0.672704 17 S 1.339678 18 H 0.175711 19 H 0.175722 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051156 2 C 0.051328 3 C -0.016715 4 C 0.024735 5 C 0.024712 6 C -0.016688 7 C -0.070852 8 C -0.070933 15 O -0.643717 16 O -0.672704 17 S 1.339678 APT charges: 1 1 C 0.051156 2 C 0.051328 3 C -0.172207 4 C -0.125494 5 C -0.125517 6 C -0.172173 7 C -0.412443 8 C -0.412526 9 H 0.155492 10 H 0.150229 11 H 0.150230 12 H 0.155485 13 H 0.165869 14 H 0.165882 15 O -0.643717 16 O -0.672704 17 S 1.339678 18 H 0.175711 19 H 0.175722 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.051156 2 C 0.051328 3 C -0.016715 4 C 0.024735 5 C 0.024712 6 C -0.016688 7 C -0.070852 8 C -0.070933 15 O -0.643717 16 O -0.672704 17 S 1.339678 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2242 Y= -0.0012 Z= -1.9517 Tot= 3.7689 N-N= 3.377058337372D+02 E-N=-6.035108512202D+02 KE=-3.434114048897D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.002 0.000 83.309 -27.327 0.002 56.610 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000067323 -0.000050349 -0.000032895 2 6 0.000019898 0.000033124 -0.000020778 3 6 -0.000018010 0.000003631 0.000018323 4 6 0.000007524 0.000022095 -0.000001432 5 6 0.000009696 -0.000023205 -0.000001780 6 6 -0.000020485 -0.000005063 0.000022264 7 6 -0.000120885 0.000003529 -0.000048093 8 6 -0.000062685 0.000000457 -0.000036844 9 1 -0.000000434 0.000000953 -0.000000394 10 1 -0.000000691 0.000000251 -0.000000537 11 1 -0.000000734 -0.000000296 -0.000000837 12 1 -0.000000558 -0.000000725 -0.000001055 13 1 0.000008481 0.000006533 0.000005092 14 1 0.000006191 0.000000430 0.000001061 15 8 -0.000005324 -0.000009088 0.000015474 16 8 0.000017784 -0.000002500 0.000003595 17 16 0.000068336 0.000020427 0.000039904 18 1 0.000009854 -0.000004563 0.000011456 19 1 0.000014721 0.000004358 0.000027477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120885 RMS 0.000027748 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 0.2443 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 -0.701578 -0.727017 -0.663456 2 6 0 -0.701759 0.727295 -0.663314 3 6 0 -1.844212 1.412806 -0.080063 4 6 0 -2.896920 0.722517 0.426082 5 6 0 -2.896700 -0.723114 0.425957 6 6 0 -1.843773 -1.412987 -0.080318 7 6 0 0.453988 -1.404357 -0.998622 8 6 0 0.453471 1.405100 -0.998354 9 1 0 -1.826912 2.502425 -0.079963 10 1 0 -3.762935 1.231762 0.847640 11 1 0 -3.762553 -1.232700 0.847432 12 1 0 -1.826130 -2.502601 -0.080391 13 1 0 0.572226 -2.455183 -0.759273 14 1 0 0.571426 2.455865 -0.758660 15 8 0 1.379767 0.000114 1.716308 16 8 0 3.079936 -0.000076 -0.199463 17 16 0 1.759084 -0.000130 0.341647 18 1 0 1.125748 1.095799 -1.794043 19 1 0 1.125735 -1.094756 -1.794697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454312 0.000000 3 C 2.494955 1.454409 0.000000 4 C 2.847414 2.450620 1.356789 0.000000 5 C 2.450591 2.847448 2.434326 1.445631 0.000000 6 C 1.454377 2.494972 2.825793 2.434324 1.356796 7 C 1.380746 2.447881 3.749918 4.216866 3.704137 8 C 2.447901 1.380662 2.474402 3.704059 4.216824 9 H 3.469313 2.181136 1.089756 2.137538 3.435768 10 H 3.936004 3.450836 2.138904 1.089506 2.179385 11 H 3.450806 3.936037 3.396907 2.179387 1.089504 12 H 2.181119 3.469328 3.915449 3.435766 2.137541 13 H 2.149027 3.429346 4.611056 4.851579 4.054415 14 H 3.429335 2.148964 2.717310 4.054323 4.851508 15 O 3.244070 3.244093 3.951796 4.525108 4.525068 16 O 3.878606 3.878846 5.124229 6.052789 6.052612 17 S 2.755622 2.755874 3.893324 4.712507 4.712339 18 H 2.817801 2.180396 3.443673 4.609788 4.941349 19 H 2.180370 2.817736 4.248344 4.941264 4.609708 6 7 8 9 10 6 C 0.000000 7 C 2.474482 0.000000 8 C 3.749898 2.809457 0.000000 9 H 3.915448 4.616209 2.692157 0.000000 10 H 3.396908 5.304738 4.606063 2.494638 0.000000 11 H 2.138911 4.606148 5.304693 4.307891 2.464462 12 H 1.089757 2.692253 4.616207 5.005026 4.307890 13 H 2.717389 1.084207 3.869503 5.549343 5.913489 14 H 4.611003 3.869456 1.084193 2.492955 4.781769 15 O 3.951699 3.193814 3.193963 4.446452 5.359004 16 O 5.123809 3.083222 3.084002 5.509442 7.031268 17 S 3.892916 2.339113 2.339850 4.393165 5.680342 18 H 4.248401 2.708271 1.086621 3.692542 5.558435 19 H 3.443595 1.086661 2.708391 4.959652 6.024428 11 12 13 14 15 11 H 0.000000 12 H 2.494642 0.000000 13 H 4.781869 2.493039 0.000000 14 H 5.913410 5.549298 4.911049 0.000000 15 O 5.358939 4.446288 3.578981 3.579050 0.000000 16 O 7.031003 5.508747 3.553807 3.554852 2.561397 17 S 5.680098 4.392520 2.940739 2.941619 1.426035 18 H 6.024515 4.959704 3.739867 1.796962 3.686138 19 H 5.558348 3.692476 1.797008 3.739992 3.686520 16 17 18 19 16 O 0.000000 17 S 1.427393 0.000000 18 H 2.749996 2.482608 0.000000 19 H 2.749908 2.482600 2.190555 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0203780 0.7029456 0.6560716 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9967791788 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.082146 0.000007 -0.037867 Rot= 1.000000 0.000000 -0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.371075328422E-02 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.49D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=6.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.69D-03 Max=2.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.52D-04 Max=5.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.12D-04 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.43D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.00D-05 Max=8.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.35D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.62D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=7.62D-08 Max=6.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.62D-08 Max=2.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.58D-09 Max=3.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000975863 0.000917655 0.000602177 2 6 -0.001022947 -0.000935441 0.000613713 3 6 0.000502336 -0.000134714 -0.000471699 4 6 -0.000222179 -0.000502178 -0.000004299 5 6 -0.000220369 0.000500962 -0.000004626 6 6 0.000499470 0.000133453 -0.000468111 7 6 0.003415603 0.001996412 0.002714706 8 6 0.003473132 -0.001992325 0.002723052 9 1 0.000017684 -0.000015584 -0.000015878 10 1 0.000014162 0.000004846 -0.000005049 11 1 0.000014116 -0.000004875 -0.000005353 12 1 0.000017506 0.000015807 -0.000016576 13 1 0.000228833 0.000208365 0.000298384 14 1 0.000226865 -0.000201778 0.000294480 15 8 0.000308022 -0.000010510 -0.001218924 16 8 -0.000643371 -0.000002795 0.000509482 17 16 -0.004934354 0.000023095 -0.005330575 18 1 -0.000351853 0.000206371 -0.000115711 19 1 -0.000346792 -0.000206765 -0.000099192 ------------------------------------------------------------------- Cartesian Forces: Max 0.005330575 RMS 0.001378026 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 = 0.000004747 at pt 43 Maximum DWI gradient std dev = 0.055590960 at pt 41 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 = 0.24418 NET REACTION COORDINATE UP TO THIS POINT = 0.24418 # 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 -0.704538 -0.723732 -0.661254 2 6 0 -0.704731 0.724001 -0.661103 3 6 0 -1.842764 1.412065 -0.081746 4 6 0 -2.897531 0.720919 0.425916 5 6 0 -2.897309 -0.721519 0.425792 6 6 0 -1.842328 -1.412249 -0.082000 7 6 0 0.467013 -1.395519 -0.986415 8 6 0 0.466578 1.396211 -0.986124 9 1 0 -1.825941 2.501520 -0.080911 10 1 0 -3.762293 1.232204 0.847461 11 1 0 -3.761909 -1.233145 0.847253 12 1 0 -1.825169 -2.501699 -0.081350 13 1 0 0.584231 -2.445545 -0.742426 14 1 0 0.583519 2.446190 -0.741836 15 8 0 1.380788 0.000078 1.712524 16 8 0 3.077975 -0.000084 -0.197824 17 16 0 1.751152 -0.000080 0.333097 18 1 0 1.115061 1.101092 -1.806963 19 1 0 1.115186 -1.100094 -1.807411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447733 0.000000 3 C 2.488577 1.450588 0.000000 4 C 2.842212 2.447446 1.359389 0.000000 5 C 2.447431 2.842230 2.433484 1.442438 0.000000 6 C 1.450571 2.488584 2.824314 2.433483 1.359392 7 C 1.389087 2.443600 3.746468 4.218311 3.710427 8 C 2.443606 1.389054 2.480163 3.710405 4.218297 9 H 3.463610 2.180208 1.089585 2.139093 3.434029 10 H 3.930874 3.447132 2.140180 1.089461 2.177851 11 H 3.447116 3.930890 3.397542 2.177852 1.089460 12 H 2.180199 3.463616 3.913804 3.434028 2.139093 13 H 2.152245 3.422581 4.605210 4.849143 4.056861 14 H 3.422571 2.152217 2.718819 4.056835 4.849113 15 O 3.241498 3.241537 3.950241 4.525371 4.525317 16 O 3.878897 3.879149 5.120675 6.051080 6.050900 17 S 2.746419 2.746651 3.883617 4.705178 4.705024 18 H 2.820208 2.183309 3.438285 4.607730 4.940265 19 H 2.183282 2.820185 4.247155 4.940216 4.607671 6 7 8 9 10 6 C 0.000000 7 C 2.480182 0.000000 8 C 3.746456 2.791730 0.000000 9 H 3.913804 4.611344 2.701253 0.000000 10 H 3.397542 5.306134 4.612189 2.494493 0.000000 11 H 2.140182 4.612211 5.306118 4.307804 2.465348 12 H 1.089585 2.701273 4.611337 5.003219 4.307803 13 H 2.718833 1.084355 3.851275 5.542562 5.911502 14 H 4.605178 3.851250 1.084347 2.499076 4.783901 15 O 3.950122 3.172846 3.172959 4.444855 5.358894 16 O 5.120255 3.063697 3.064384 5.506368 7.028544 17 S 3.883249 2.310276 2.310866 4.384632 5.672845 18 H 4.247179 2.706720 1.086923 3.686455 5.554435 19 H 3.438222 1.086940 2.706795 4.960106 6.023102 11 12 13 14 15 11 H 0.000000 12 H 2.494492 0.000000 13 H 4.783924 2.499077 0.000000 14 H 5.911467 5.542529 4.891736 0.000000 15 O 5.358811 4.444664 3.555609 3.555698 0.000000 16 O 7.028274 5.505676 3.534916 3.535891 2.555362 17 S 5.672622 4.384055 2.915262 2.916005 1.428281 18 H 6.023152 4.960121 3.740810 1.796197 3.697247 19 H 5.554368 3.686390 1.796203 3.740889 3.697413 16 17 18 19 16 O 0.000000 17 S 1.429104 0.000000 18 H 2.766758 2.489388 0.000000 19 H 2.766465 2.489228 2.201186 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0356807 0.7046500 0.6574779 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2718646021 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= 0.000064 -0.000001 0.000056 Rot= 1.000000 0.000001 -0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.266241193725E-02 A.U. after 15 cycles NFock= 14 Conv=0.41D-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=1.44D-02 Max=1.59D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=7.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.68D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.72D-04 Max=7.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.28D-04 Max=1.17D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.78D-05 Max=3.54D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.03D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.42D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.88D-07 Max=5.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=8.44D-08 Max=6.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.46D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.34D-09 Max=3.47D-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 -0.002087032 0.001953132 0.001425249 2 6 -0.002086900 -0.001956388 0.001426266 3 6 0.001043564 -0.000379729 -0.001105108 4 6 -0.000478519 -0.001115287 -0.000035088 5 6 -0.000479381 0.001115039 -0.000034547 6 6 0.001041230 0.000379559 -0.001105745 7 6 0.007897297 0.004903508 0.006633798 8 6 0.007909416 -0.004913401 0.006629706 9 1 0.000045384 -0.000042077 -0.000038666 10 1 0.000035460 0.000017322 -0.000003965 11 1 0.000035397 -0.000017273 -0.000003829 12 1 0.000045131 0.000042042 -0.000038784 13 1 0.000530479 0.000448901 0.000719212 14 1 0.000532370 -0.000450002 0.000719452 15 8 0.000737924 -0.000009224 -0.002843154 16 8 -0.001539849 -0.000001329 0.001173090 17 16 -0.011774592 0.000025247 -0.012631498 18 1 -0.000705274 0.000387140 -0.000442562 19 1 -0.000702104 -0.000387179 -0.000443827 ------------------------------------------------------------------- Cartesian Forces: Max 0.012631498 RMS 0.003254193 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 = 0.000005488 at pt 69 Maximum DWI gradient std dev = 0.026168523 at pt 21 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 = 0.24414 NET REACTION COORDINATE UP TO THIS POINT = 0.48832 # 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 -0.707941 -0.720374 -0.658772 2 6 0 -0.708131 0.720640 -0.658621 3 6 0 -1.841124 1.411334 -0.083644 4 6 0 -2.898288 0.719046 0.425811 5 6 0 -2.898068 -0.719646 0.425687 6 6 0 -1.840691 -1.411518 -0.083899 7 6 0 0.480534 -1.386761 -0.974445 8 6 0 0.480111 1.387439 -0.974157 9 1 0 -1.824994 2.500612 -0.081692 10 1 0 -3.761540 1.232668 0.847468 11 1 0 -3.761156 -1.233608 0.847262 12 1 0 -1.824227 -2.500791 -0.082134 13 1 0 0.595125 -2.436511 -0.727306 14 1 0 0.594445 2.437135 -0.726706 15 8 0 1.381743 0.000068 1.708837 16 8 0 3.075949 -0.000086 -0.196305 17 16 0 1.743391 -0.000067 0.324770 18 1 0 1.103004 1.107836 -1.820237 19 1 0 1.103144 -1.106853 -1.820664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441014 0.000000 3 C 2.481745 1.446143 0.000000 4 C 2.836525 2.443928 1.362499 0.000000 5 C 2.443913 2.836543 2.432618 1.438693 0.000000 6 C 1.446127 2.481752 2.822852 2.432616 1.362502 7 C 1.398639 2.440042 3.743388 4.220377 3.717575 8 C 2.440043 1.398608 2.486305 3.717558 4.220363 9 H 3.457684 2.179112 1.089398 2.140910 3.432052 10 H 3.925252 3.442932 2.141702 1.089406 2.176009 11 H 3.442916 3.925268 3.398357 2.176010 1.089404 12 H 2.179104 3.457691 3.912162 3.432050 2.140909 13 H 2.155877 3.416255 4.599513 4.846768 4.059485 14 H 3.416239 2.155851 2.719888 4.059472 4.846744 15 O 3.239041 3.239082 3.948611 4.525677 4.525621 16 O 3.879499 3.879748 5.116874 6.049437 6.049258 17 S 2.737741 2.737962 3.873964 4.698140 4.697991 18 H 2.823273 2.186203 3.431582 4.605022 4.938871 19 H 2.186181 2.823259 4.245847 4.938827 4.604967 6 7 8 9 10 6 C 0.000000 7 C 2.486317 0.000000 8 C 3.743373 2.774200 0.000000 9 H 3.912162 4.606965 2.710933 0.000000 10 H 3.398356 5.308103 4.618860 2.494239 0.000000 11 H 2.141704 4.618875 5.308088 4.307676 2.466276 12 H 1.089399 2.710942 4.606953 5.001403 4.307674 13 H 2.719887 1.084521 3.833635 5.536152 5.909595 14 H 4.599480 3.833605 1.084512 2.504747 4.785746 15 O 3.948488 3.152058 3.152173 4.443183 5.358602 16 O 5.116457 3.043772 3.044446 5.503260 7.025695 17 S 3.873609 2.281598 2.282161 4.376297 5.665431 18 H 4.245863 2.706630 1.087210 3.679067 5.549416 19 H 3.431522 1.087234 2.706701 4.961030 6.021415 11 12 13 14 15 11 H 0.000000 12 H 2.494237 0.000000 13 H 4.785752 2.504725 0.000000 14 H 5.909567 5.536114 4.873646 0.000000 15 O 5.358514 4.442985 3.534187 3.534261 0.000000 16 O 7.025426 5.502571 3.517474 3.518413 2.549490 17 S 5.665215 4.375739 2.891650 2.892340 1.430535 18 H 6.021458 4.961035 3.743639 1.794848 3.709340 19 H 5.549352 3.679002 1.794856 3.743710 3.709483 16 17 18 19 16 O 0.000000 17 S 1.430815 0.000000 18 H 2.785167 2.497718 0.000000 19 H 2.784858 2.497554 2.214688 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0508041 0.7062825 0.6588415 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5362208859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= 0.000011 0.000000 0.000016 Rot= 1.000000 0.000000 -0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.654932107182E-03 A.U. after 15 cycles NFock= 14 Conv=0.39D-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=1.44D-02 Max=1.45D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.33D-03 Max=7.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.62D-03 Max=3.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.77D-04 Max=7.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.81D-05 Max=4.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.94D-06 Max=1.35D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.37D-06 Max=2.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.00D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.86D-08 Max=7.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.54D-08 Max=1.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.84D-09 Max=3.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003415180 0.003010140 0.002514026 2 6 -0.003413166 -0.003013739 0.002513792 3 6 0.001715067 -0.000665730 -0.001947531 4 6 -0.000835885 -0.001938991 -0.000061847 5 6 -0.000837449 0.001938810 -0.000061116 6 6 0.001712041 0.000665688 -0.001948463 7 6 0.013288811 0.008458741 0.011263874 8 6 0.013296675 -0.008468735 0.011258968 9 1 0.000077201 -0.000072626 -0.000057100 10 1 0.000065918 0.000035762 0.000006877 11 1 0.000065850 -0.000035654 0.000007019 12 1 0.000076841 0.000072579 -0.000057216 13 1 0.000852890 0.000730061 0.001157947 14 1 0.000855093 -0.000731596 0.001158760 15 8 0.001167881 -0.000009801 -0.004775283 16 8 -0.002683809 -0.000000803 0.001875214 17 16 -0.019698222 0.000026911 -0.021145269 18 1 -0.001145795 0.000658293 -0.000852073 19 1 -0.001144762 -0.000659310 -0.000850579 ------------------------------------------------------------------- Cartesian Forces: Max 0.021145269 RMS 0.005473853 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 = 0.000003372 at pt 70 Maximum DWI gradient std dev = 0.011098764 at pt 15 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 = 0.24419 NET REACTION COORDINATE UP TO THIS POINT = 0.73251 # 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 -0.711480 -0.717263 -0.656085 2 6 0 -0.711668 0.717525 -0.655935 3 6 0 -1.839380 1.410637 -0.085696 4 6 0 -2.899153 0.717009 0.425732 5 6 0 -2.898935 -0.717608 0.425609 6 6 0 -1.838950 -1.410821 -0.085951 7 6 0 0.494281 -1.377965 -0.962582 8 6 0 0.493865 1.378634 -0.962299 9 1 0 -1.824089 2.499737 -0.082340 10 1 0 -3.760703 1.233165 0.847622 11 1 0 -3.760320 -1.234103 0.847417 12 1 0 -1.823327 -2.499916 -0.082783 13 1 0 0.605449 -2.427771 -0.713190 14 1 0 0.604794 2.428377 -0.712580 15 8 0 1.382613 0.000061 1.705109 16 8 0 3.073824 -0.000086 -0.194888 17 16 0 1.735740 -0.000058 0.316548 18 1 0 1.090203 1.115536 -1.832979 19 1 0 1.090353 -1.114563 -1.833386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434789 0.000000 3 C 2.474968 1.441288 0.000000 4 C 2.830792 2.440307 1.365943 0.000000 5 C 2.440292 2.830810 2.431773 1.434617 0.000000 6 C 1.441272 2.474976 2.821459 2.431771 1.365945 7 C 1.408661 2.437094 3.740482 4.222763 3.725193 8 C 2.437090 1.408628 2.492688 3.725179 4.222750 9 H 3.451981 2.177790 1.089212 2.142900 3.429958 10 H 3.919575 3.438485 2.143376 1.089347 2.173995 11 H 3.438469 3.919592 3.399318 2.173997 1.089345 12 H 2.177782 3.451988 3.910588 3.429956 2.142899 13 H 2.159490 3.410420 4.593944 4.844484 4.062293 14 H 3.410399 2.159466 2.720802 4.062288 4.844462 15 O 3.236513 3.236556 3.946891 4.525963 4.525906 16 O 3.880151 3.880397 5.112889 6.047798 6.047620 17 S 2.729338 2.729552 3.864368 4.691305 4.691160 18 H 2.826710 2.188740 3.423820 4.601691 4.937090 19 H 2.188717 2.826697 4.244336 4.937046 4.601635 6 7 8 9 10 6 C 0.000000 7 C 2.492696 0.000000 8 C 3.740465 2.756599 0.000000 9 H 3.910588 4.602851 2.721050 0.000000 10 H 3.399316 5.310342 4.625833 2.493894 0.000000 11 H 2.143377 4.625843 5.310326 4.307551 2.467268 12 H 1.089212 2.721053 4.602834 4.999653 4.307548 13 H 2.720791 1.084734 3.816180 5.530006 5.907780 14 H 4.593908 3.816144 1.084724 2.510332 4.787518 15 O 3.946766 3.131241 3.131358 4.441429 5.358127 16 O 5.112475 3.023565 3.024232 5.500122 7.022713 17 S 3.864023 2.253003 2.253552 4.368120 5.658070 18 H 4.244352 2.707445 1.087623 3.670674 5.543532 19 H 3.423757 1.087649 2.707512 4.962187 6.019333 11 12 13 14 15 11 H 0.000000 12 H 2.493892 0.000000 13 H 4.787513 2.510293 0.000000 14 H 5.907755 5.529963 4.856149 0.000000 15 O 5.358037 4.441227 3.513762 3.513822 0.000000 16 O 7.022444 5.499437 3.500738 3.501650 2.543656 17 S 5.657859 4.367576 2.869096 2.869746 1.432760 18 H 6.019377 4.962191 3.747524 1.792894 3.721271 19 H 5.543466 3.670605 1.792899 3.747586 3.721391 16 17 18 19 16 O 0.000000 17 S 1.432493 0.000000 18 H 2.804052 2.506339 0.000000 19 H 2.803728 2.506165 2.230099 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0659219 0.7078856 0.6601759 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7978364945 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000016 0.000000 0.000012 Rot= 1.000000 0.000000 -0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.240026798161E-02 A.U. after 15 cycles NFock= 14 Conv=0.61D-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=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.10D-03 Max=6.47D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.51D-03 Max=3.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.64D-04 Max=7.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.47D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.59D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.98D-06 Max=1.28D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.17D-06 Max=2.79D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.81D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.57D-08 Max=7.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=1.51D-08 Max=1.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.51D-09 Max=4.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004642202 0.003714177 0.003747803 2 6 -0.004640329 -0.003718686 0.003746767 3 6 0.002397121 -0.000904374 -0.002869897 4 6 -0.001242856 -0.002816609 -0.000102541 5 6 -0.001244879 0.002816392 -0.000101714 6 6 0.002393548 0.000904488 -0.002870861 7 6 0.018756893 0.012126640 0.015979736 8 6 0.018765497 -0.012137995 0.015972572 9 1 0.000104107 -0.000098501 -0.000068365 10 1 0.000100404 0.000057944 0.000024613 11 1 0.000100307 -0.000057805 0.000024740 12 1 0.000103665 0.000098454 -0.000068512 13 1 0.001168657 0.001006592 0.001571610 14 1 0.001171245 -0.001008459 0.001572734 15 8 0.001492026 -0.000010430 -0.006905948 16 8 -0.004001765 -0.000000275 0.002483326 17 16 -0.027594024 0.000029460 -0.029738988 18 1 -0.001594326 0.000970528 -0.001199576 19 1 -0.001593090 -0.000971542 -0.001197499 ------------------------------------------------------------------- Cartesian Forces: Max 0.029738988 RMS 0.007716186 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 = 0.000002923 at pt 13 Maximum DWI gradient std dev = 0.007519777 at pt 12 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 = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 0.97671 # 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 -0.714867 -0.714621 -0.653235 2 6 0 -0.715054 0.714880 -0.653086 3 6 0 -1.837623 1.409993 -0.087844 4 6 0 -2.900082 0.714912 0.425642 5 6 0 -2.899865 -0.715512 0.425520 6 6 0 -1.837196 -1.410177 -0.088100 7 6 0 0.508068 -1.369032 -0.950685 8 6 0 0.507658 1.369693 -0.950408 9 1 0 -1.823245 2.498923 -0.082889 10 1 0 -3.759805 1.233705 0.847882 11 1 0 -3.759422 -1.234642 0.847679 12 1 0 -1.822487 -2.499103 -0.083333 13 1 0 0.615623 -2.419100 -0.699514 14 1 0 0.614989 2.419690 -0.698895 15 8 0 1.383388 0.000056 1.701225 16 8 0 3.071550 -0.000086 -0.193563 17 16 0 1.728130 -0.000050 0.308327 18 1 0 1.077163 1.123832 -1.844554 19 1 0 1.077322 -1.122867 -1.844941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429502 0.000000 3 C 2.468651 1.436260 0.000000 4 C 2.825369 2.436801 1.369535 0.000000 5 C 2.436787 2.825387 2.430982 1.430424 0.000000 6 C 1.436244 2.468659 2.820170 2.430979 1.369537 7 C 1.418555 2.434601 3.737612 4.225232 3.732966 8 C 2.434593 1.418522 2.499197 3.732954 4.225218 9 H 3.446834 2.176240 1.089035 2.144965 3.427854 10 H 3.914202 3.434034 2.145098 1.089292 2.171943 11 H 3.434019 3.914219 3.400384 2.171944 1.089290 12 H 2.176232 3.446841 3.909128 3.427851 2.144964 13 H 2.162774 3.405098 4.588520 4.842333 4.065288 14 H 3.405071 2.162750 2.721796 4.065289 4.842314 15 O 3.233716 3.233761 3.945073 4.526174 4.526115 16 O 3.880568 3.880812 5.108765 6.046075 6.045899 17 S 2.720928 2.721137 3.854837 4.684579 4.684438 18 H 2.830286 2.190634 3.415244 4.597769 4.934893 19 H 2.190609 2.830274 4.242603 4.934848 4.597712 6 7 8 9 10 6 C 0.000000 7 C 2.499202 0.000000 8 C 3.737591 2.738725 0.000000 9 H 3.909128 4.598822 2.731457 0.000000 10 H 3.400383 5.312610 4.632880 2.493466 0.000000 11 H 2.145099 4.632888 5.312594 4.307464 2.468348 12 H 1.089036 2.731455 4.598801 4.998026 4.307461 13 H 2.721777 1.085034 3.798626 5.524061 5.906081 14 H 4.588482 3.798585 1.085022 2.516094 4.789353 15 O 3.944946 3.110179 3.110299 4.439583 5.357473 16 O 5.108352 3.003112 3.003772 5.496937 7.019562 17 S 3.854499 2.224359 2.224895 4.360067 5.650726 18 H 4.242619 2.708734 1.088247 3.661517 5.536925 19 H 3.415180 1.088275 2.708793 4.963414 6.016854 11 12 13 14 15 11 H 0.000000 12 H 2.493464 0.000000 13 H 4.789339 2.516040 0.000000 14 H 5.906057 5.524014 4.838791 0.000000 15 O 5.357380 4.439378 3.493613 3.493657 0.000000 16 O 7.019294 5.496256 3.484135 3.485021 2.537738 17 S 5.650518 4.359535 2.846967 2.847582 1.434926 18 H 6.016899 4.963418 3.751867 1.790360 3.732184 19 H 5.536858 3.661445 1.790361 3.751918 3.732282 16 17 18 19 16 O 0.000000 17 S 1.434110 0.000000 18 H 2.822506 2.514312 0.000000 19 H 2.822168 2.514127 2.246699 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0811923 0.7095020 0.6614972 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0635453764 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000024 0.000000 0.000032 Rot= 1.000000 0.000000 -0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.643220989485E-02 A.U. after 15 cycles NFock= 14 Conv=0.75D-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=1.42D-02 Max=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=5.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.39D-03 Max=2.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.54D-04 Max=6.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.25D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.79D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.34D-07 Max=5.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.83D-08 Max=8.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.42D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.71D-09 Max=4.53D-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 -0.005337404 0.003811749 0.004931881 2 6 -0.005335989 -0.003816950 0.004930228 3 6 0.002916976 -0.001032386 -0.003689992 4 6 -0.001607849 -0.003520143 -0.000187643 5 6 -0.001610228 0.003519881 -0.000186764 6 6 0.002912953 0.001032589 -0.003690844 7 6 0.023350877 0.015447454 0.020192926 8 6 0.023361450 -0.015461009 0.020184586 9 1 0.000119112 -0.000112616 -0.000074077 10 1 0.000132113 0.000080789 0.000043157 11 1 0.000131996 -0.000080621 0.000043253 12 1 0.000118605 0.000112553 -0.000074250 13 1 0.001464152 0.001254676 0.001940656 14 1 0.001467111 -0.001256870 0.001942021 15 8 0.001643460 -0.000010846 -0.009083444 16 8 -0.005376757 0.000000370 0.002911554 17 16 -0.034458087 0.000032291 -0.037405323 18 1 -0.001947058 0.001250437 -0.001365224 19 1 -0.001945432 -0.001251349 -0.001362701 ------------------------------------------------------------------- Cartesian Forces: Max 0.037405323 RMS 0.009673248 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 = 0.000005089 at pt 27 Maximum DWI gradient std dev = 0.005940153 at pt 24 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 = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 1.22091 # 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 -0.717895 -0.712537 -0.650247 2 6 0 -0.718081 0.712793 -0.650099 3 6 0 -1.835925 1.409422 -0.090038 4 6 0 -2.901037 0.712847 0.425506 5 6 0 -2.900822 -0.713448 0.425385 6 6 0 -1.835500 -1.409605 -0.090294 7 6 0 0.521753 -1.359910 -0.938661 8 6 0 0.521350 1.360563 -0.938388 9 1 0 -1.822485 2.498195 -0.083377 10 1 0 -3.758868 1.234294 0.848208 11 1 0 -3.758487 -1.235230 0.848005 12 1 0 -1.821729 -2.498376 -0.083822 13 1 0 0.625947 -2.410349 -0.685865 14 1 0 0.625334 2.410924 -0.685236 15 8 0 1.384060 0.000052 1.697096 16 8 0 3.069090 -0.000086 -0.192323 17 16 0 1.720516 -0.000043 0.300029 18 1 0 1.064338 1.132418 -1.854493 19 1 0 1.064508 -1.131459 -1.854862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425331 0.000000 3 C 2.463034 1.431270 0.000000 4 C 2.820475 2.433562 1.373123 0.000000 5 C 2.433548 2.820494 2.430276 1.426295 0.000000 6 C 1.431256 2.463043 2.819027 2.430273 1.373124 7 C 1.427936 2.432398 3.734704 4.227620 3.740662 8 C 2.432385 1.427902 2.505759 3.740652 4.227606 9 H 3.442421 2.174520 1.088876 2.147022 3.425828 10 H 3.909353 3.429763 2.146785 1.089246 2.169959 11 H 3.429747 3.909370 3.401522 2.169961 1.089245 12 H 2.174513 3.442428 3.907828 3.425825 2.147021 13 H 2.165582 3.400252 4.583282 4.840364 4.068470 14 H 3.400220 2.165559 2.723062 4.068477 4.840346 15 O 3.230482 3.230529 3.943155 4.526265 4.526206 16 O 3.880533 3.880776 5.104542 6.044205 6.044030 17 S 2.712291 2.712496 3.845389 4.677896 4.677758 18 H 2.833800 2.191727 3.406106 4.593325 4.932297 19 H 2.191701 2.833787 4.240660 4.932251 4.593267 6 7 8 9 10 6 C 0.000000 7 C 2.505762 0.000000 8 C 3.734680 2.720473 0.000000 9 H 3.907828 4.594773 2.742045 0.000000 10 H 3.401520 5.314745 4.639842 2.492965 0.000000 11 H 2.146786 4.639846 5.314729 4.307440 2.469524 12 H 1.088877 2.742036 4.594748 4.996570 4.307437 13 H 2.723035 1.085442 3.780805 5.518298 5.904525 14 H 4.583242 3.780760 1.085429 2.522234 4.791361 15 O 3.943027 3.088735 3.088857 4.437649 5.356647 16 O 5.104132 2.982460 2.983113 5.493704 7.016225 17 S 3.845058 2.195592 2.196117 4.352131 5.643380 18 H 4.240677 2.710138 1.089098 3.651841 5.529764 19 H 3.406041 1.089127 2.710188 4.964602 6.014012 11 12 13 14 15 11 H 0.000000 12 H 2.492963 0.000000 13 H 4.791338 2.522167 0.000000 14 H 5.904503 5.518246 4.821273 0.000000 15 O 5.356553 4.437442 3.473222 3.473251 0.000000 16 O 7.015958 5.493027 3.467261 3.468123 2.531646 17 S 5.643176 4.351610 2.824826 2.825409 1.437010 18 H 6.014058 4.964607 3.756205 1.787306 3.741424 19 H 5.529696 3.651768 1.787302 3.756245 3.741502 16 17 18 19 16 O 0.000000 17 S 1.435640 0.000000 18 H 2.839790 2.520913 0.000000 19 H 2.839435 2.520715 2.263877 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0967358 0.7111623 0.6628172 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3382970407 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000017 0.000000 0.000069 Rot= 1.000000 0.000000 -0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112563655542E-01 A.U. after 15 cycles NFock= 14 Conv=0.53D-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=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=5.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=2.53D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.32D-04 Max=5.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.32D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.88D-05 Max=3.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.63D-06 Max=9.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=2.08D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=4.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.93D-08 Max=8.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.11D-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 -0.005348460 0.003373391 0.005948674 2 6 -0.005347517 -0.003379040 0.005946657 3 6 0.003190995 -0.001030787 -0.004297538 4 6 -0.001871606 -0.003928330 -0.000332238 5 6 -0.001874244 0.003928053 -0.000331351 6 6 0.003186628 0.001030992 -0.004298184 7 6 0.026605766 0.018145993 0.023600825 8 6 0.026619020 -0.018162332 0.023592414 9 1 0.000120246 -0.000113161 -0.000077489 10 1 0.000156251 0.000101436 0.000057303 11 1 0.000156118 -0.000101240 0.000057360 12 1 0.000119685 0.000113072 -0.000077680 13 1 0.001727191 0.001461072 0.002257051 14 1 0.001730460 -0.001463575 0.002258574 15 8 0.001608993 -0.000010967 -0.011175639 16 8 -0.006699281 0.000001153 0.003134666 17 16 -0.039790037 0.000035059 -0.043619040 18 1 -0.002146108 0.001453554 -0.001323559 19 1 -0.002144099 -0.001454345 -0.001320807 ------------------------------------------------------------------- Cartesian Forces: Max 0.043619040 RMS 0.011194468 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 = 0.000005480 at pt 28 Maximum DWI gradient std dev = 0.004716541 at pt 24 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 = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 1.46511 # 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 -0.720447 -0.710997 -0.647130 2 6 0 -0.720633 0.711250 -0.646982 3 6 0 -1.834332 1.408941 -0.092238 4 6 0 -2.901993 0.710878 0.425301 5 6 0 -2.901778 -0.711478 0.425180 6 6 0 -1.833909 -1.409124 -0.092495 7 6 0 0.535239 -1.350605 -0.926465 8 6 0 0.534842 1.351249 -0.926196 9 1 0 -1.821829 2.497573 -0.083835 10 1 0 -3.757916 1.234927 0.848561 11 1 0 -3.757536 -1.235862 0.848358 12 1 0 -1.821077 -2.497754 -0.084281 13 1 0 0.636589 -2.401449 -0.671985 14 1 0 0.635995 2.402009 -0.671347 15 8 0 1.384616 0.000048 1.692666 16 8 0 3.066428 -0.000085 -0.191168 17 16 0 1.712880 -0.000037 0.291617 18 1 0 1.052102 1.141067 -1.862514 19 1 0 1.052284 -1.140112 -1.862867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422247 0.000000 3 C 2.458206 1.426478 0.000000 4 C 2.816199 2.430663 1.376604 0.000000 5 C 2.430649 2.816218 2.429679 1.422357 0.000000 6 C 1.426464 2.458216 2.818064 2.429675 1.376605 7 C 1.436619 2.430344 3.731741 4.229840 3.748135 8 C 2.430326 1.436585 2.512330 3.748127 4.229825 9 H 3.438788 2.172721 1.088737 2.149012 3.423945 10 H 3.905116 3.425781 2.148386 1.089212 2.168114 11 H 3.425767 3.905133 3.402707 2.168116 1.089210 12 H 2.172714 3.438796 3.906726 3.423941 2.149011 13 H 2.167900 3.395817 4.578277 4.838613 4.071832 14 H 3.395780 2.167879 2.724714 4.071844 4.838596 15 O 3.226689 3.226738 3.941128 4.526203 4.526143 16 O 3.879912 3.880154 5.100253 6.042147 6.041974 17 S 2.703293 2.703495 3.836050 4.671223 4.671088 18 H 2.837117 2.191997 3.396635 4.588466 4.929365 19 H 2.191970 2.837103 4.238555 4.929318 4.588408 6 7 8 9 10 6 C 0.000000 7 C 2.512328 0.000000 8 C 3.731715 2.701854 0.000000 9 H 3.906725 4.590672 2.752731 0.000000 10 H 3.402704 5.316660 4.646619 2.492403 0.000000 11 H 2.148386 4.646620 5.316643 4.307491 2.470789 12 H 1.088737 2.752717 4.590643 4.995328 4.307488 13 H 2.724680 1.085958 3.762674 5.512727 5.903132 14 H 4.578234 3.762625 1.085945 2.528873 4.793606 15 O 3.940999 3.066847 3.066969 4.435637 5.355659 16 O 5.099846 2.961669 2.962312 5.490434 7.012700 17 S 3.835725 2.166702 2.167213 4.344328 5.636039 18 H 4.238573 2.711414 1.090149 3.641879 5.522229 19 H 3.396571 1.090179 2.711453 4.965706 6.010880 11 12 13 14 15 11 H 0.000000 12 H 2.492401 0.000000 13 H 4.793576 2.528792 0.000000 14 H 5.903111 5.512669 4.803458 0.000000 15 O 5.355563 4.435428 3.452290 3.452305 0.000000 16 O 7.012435 5.489761 3.449906 3.450743 2.525336 17 S 5.635839 4.343817 2.802448 2.802999 1.438991 18 H 6.010926 4.965712 3.760244 1.783815 3.748573 19 H 5.522162 3.641807 1.783808 3.760271 3.748629 16 17 18 19 16 O 0.000000 17 S 1.437071 0.000000 18 H 2.855370 2.525674 0.000000 19 H 2.854998 2.525462 2.281180 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1126216 0.7128842 0.6641415 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6249268754 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= 0.000000 0.000000 0.000117 Rot= 1.000000 0.000000 -0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.166543560580E-01 A.U. after 15 cycles NFock= 14 Conv=0.65D-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=1.41D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=4.51D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=2.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.03D-04 Max=5.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.20D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.68D-06 Max=7.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.12D-07 Max=4.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=6.02D-08 Max=7.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.16D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-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 -0.004780442 0.002638129 0.006775309 2 6 -0.004779784 -0.002644074 0.006773152 3 6 0.003235577 -0.000915945 -0.004671221 4 6 -0.002020635 -0.004041430 -0.000533690 5 6 -0.002023403 0.004041220 -0.000532843 6 6 0.003230952 0.000916030 -0.004671641 7 6 0.028518872 0.020116802 0.026145839 8 6 0.028535143 -0.020136268 0.026138315 9 1 0.000109526 -0.000102263 -0.000081584 10 1 0.000171270 0.000117841 0.000064036 11 1 0.000171098 -0.000117630 0.000064067 12 1 0.000108925 0.000102168 -0.000081785 13 1 0.001947874 0.001618880 0.002519415 14 1 0.001951381 -0.001621640 0.002521047 15 8 0.001406305 -0.000010837 -0.013091069 16 8 -0.007891663 0.000002021 0.003161304 17 16 -0.043520725 0.000037720 -0.048268378 18 1 -0.002186273 0.001571449 -0.001116523 19 1 -0.002183999 -0.001572173 -0.001113749 ------------------------------------------------------------------- Cartesian Forces: Max 0.048268378 RMS 0.012265933 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004995 at pt 29 Maximum DWI gradient std dev = 0.003802385 at pt 47 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 = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 1.70931 # 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 -0.722470 -0.709933 -0.643877 2 6 0 -0.722656 0.710183 -0.643730 3 6 0 -1.832864 1.408562 -0.094419 4 6 0 -2.902930 0.709042 0.425005 5 6 0 -2.902717 -0.709643 0.424885 6 6 0 -1.832443 -1.408745 -0.094676 7 6 0 0.548461 -1.341157 -0.914080 8 6 0 0.548072 1.341791 -0.913814 9 1 0 -1.821292 2.497071 -0.084293 10 1 0 -3.756969 1.235595 0.848905 11 1 0 -3.756589 -1.236528 0.848702 12 1 0 -1.820544 -2.497253 -0.084740 13 1 0 0.647616 -2.392388 -0.657716 14 1 0 0.647042 2.392932 -0.657069 15 8 0 1.385043 0.000044 1.687902 16 8 0 3.063556 -0.000084 -0.190110 17 16 0 1.705223 -0.000030 0.283076 18 1 0 1.040745 1.149629 -1.868494 19 1 0 1.040940 -1.148678 -1.868831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420116 0.000000 3 C 2.454159 1.421984 0.000000 4 C 2.812544 2.428125 1.379917 0.000000 5 C 2.428112 2.812563 2.429209 1.418685 0.000000 6 C 1.421971 2.454169 2.817307 2.429205 1.379918 7 C 1.444548 2.428337 3.728740 4.231851 3.755298 8 C 2.428316 1.444515 2.518874 3.755293 4.231837 9 H 3.435901 2.170930 1.088617 2.150900 3.422244 10 H 3.901494 3.422144 2.149874 1.089188 2.166446 11 H 3.422130 3.901511 3.403924 2.166448 1.089187 12 H 2.170924 3.435909 3.905846 3.422240 2.150899 13 H 2.169789 3.391724 4.573544 4.837100 4.075356 14 H 3.391682 2.169769 2.726810 4.075374 4.837084 15 O 3.222247 3.222298 3.938974 4.525958 4.525898 16 O 3.878632 3.878873 5.095917 6.039883 6.039711 17 S 2.693863 2.694062 3.826839 4.664548 4.664416 18 H 2.840174 2.191516 3.387037 4.583321 4.926193 19 H 2.191489 2.840160 4.236362 4.926147 4.583264 6 7 8 9 10 6 C 0.000000 7 C 2.518868 0.000000 8 C 3.728712 2.682948 0.000000 9 H 3.905846 4.586531 2.763452 0.000000 10 H 3.403921 5.318317 4.653153 2.491791 0.000000 11 H 2.149874 4.653150 5.318299 4.307623 2.472123 12 H 1.088618 2.763430 4.586498 4.994323 4.307619 13 H 2.726768 1.086574 3.744274 5.507371 5.901910 14 H 4.573498 3.744221 1.086559 2.536058 4.796113 15 O 3.938844 3.044503 3.044623 4.433554 5.354511 16 O 5.095512 2.940801 2.941434 5.487141 7.008995 17 S 3.826521 2.137733 2.138230 4.336679 5.628719 18 H 4.236381 2.712428 1.091360 3.631836 5.514500 19 H 3.386974 1.091390 2.712455 4.966733 6.007560 11 12 13 14 15 11 H 0.000000 12 H 2.491789 0.000000 13 H 4.796075 2.535964 0.000000 14 H 5.901889 5.507308 4.785321 0.000000 15 O 5.354414 4.433344 3.430664 3.430663 0.000000 16 O 7.008731 5.486473 3.431988 3.432800 2.518796 17 S 5.628522 4.336178 2.779748 2.780268 1.440851 18 H 6.007605 4.966739 3.763831 1.779988 3.753404 19 H 5.514435 3.631765 1.779977 3.763845 3.753441 16 17 18 19 16 O 0.000000 17 S 1.438392 0.000000 18 H 2.868899 2.528340 0.000000 19 H 2.868510 2.528116 2.298308 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1288820 0.7146770 0.6654723 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9247912700 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= 0.000024 0.000000 0.000169 Rot= 1.000000 0.000000 -0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224231853895E-01 A.U. after 17 cycles NFock= 16 Conv=0.58D-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=1.40D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.27D-03 Max=4.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.71D-04 Max=4.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.07D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.31D-05 Max=2.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.58D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.15D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.04D-08 Max=8.77D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.07D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003833155 0.001832531 0.007436646 2 6 -0.003832491 -0.001838683 0.007434545 3 6 0.003113063 -0.000720141 -0.004838515 4 6 -0.002066195 -0.003919797 -0.000781125 5 6 -0.002069034 0.003919712 -0.000780327 6 6 0.003108221 0.000720040 -0.004838706 7 6 0.029292190 0.021347323 0.027884181 8 6 0.029311542 -0.021370056 0.027878331 9 1 0.000090689 -0.000083491 -0.000088414 10 1 0.000177274 0.000128995 0.000062236 11 1 0.000177068 -0.000128765 0.000062245 12 1 0.000090054 0.000083383 -0.000088615 13 1 0.002118940 0.001725705 0.002729139 14 1 0.002122603 -0.001728684 0.002730813 15 8 0.001061706 -0.000010487 -0.014770220 16 8 -0.008904806 0.000002954 0.003008979 17 16 -0.045775627 0.000040170 -0.051430385 18 1 -0.002092218 0.001616492 -0.000806696 19 1 -0.002089826 -0.001617200 -0.000804113 ------------------------------------------------------------------- Cartesian Forces: Max 0.051430385 RMS 0.012931765 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 = 0.000004363 at pt 67 Maximum DWI gradient std dev = 0.003179702 at pt 47 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 = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 1.95351 # 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 -0.723952 -0.709260 -0.640472 2 6 0 -0.724137 0.709507 -0.640327 3 6 0 -1.831525 1.408294 -0.096562 4 6 0 -2.903837 0.707362 0.424603 5 6 0 -2.903625 -0.707963 0.424482 6 6 0 -1.831107 -1.408477 -0.096819 7 6 0 0.561377 -1.331629 -0.901503 8 6 0 0.560998 1.332252 -0.901239 9 1 0 -1.820882 2.496694 -0.084783 10 1 0 -3.756042 1.236284 0.849206 11 1 0 -3.755664 -1.237216 0.849003 12 1 0 -1.820137 -2.496877 -0.085231 13 1 0 0.659038 -2.383191 -0.642953 14 1 0 0.658483 2.383719 -0.642297 15 8 0 1.385322 0.000041 1.682784 16 8 0 3.060477 -0.000083 -0.189163 17 16 0 1.697556 -0.000023 0.274407 18 1 0 1.030482 1.158022 -1.872424 19 1 0 1.030688 -1.157074 -1.872748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418767 0.000000 3 C 2.450835 1.417848 0.000000 4 C 2.809466 2.425937 1.383029 0.000000 5 C 2.425924 2.809485 2.428873 1.415325 0.000000 6 C 1.417836 2.450845 2.816771 2.428869 1.383029 7 C 1.451741 2.426313 3.725734 4.233645 3.762105 8 C 2.426287 1.451709 2.525362 3.762104 4.233630 9 H 3.433684 2.169220 1.088516 2.152666 3.420747 10 H 3.898443 3.418867 2.151239 1.089174 2.164971 11 H 3.418853 3.898460 3.405162 2.164973 1.089173 12 H 2.169214 3.433693 3.905204 3.420743 2.152665 13 H 2.171339 3.387914 4.569115 4.835832 4.079017 14 H 3.387867 2.171319 2.729363 4.079040 4.835817 15 O 3.217089 3.217142 3.936668 4.525506 4.525445 16 O 3.876662 3.876902 5.091540 6.037402 6.037231 17 S 2.683975 2.684170 3.817773 4.657872 4.657743 18 H 2.842970 2.190415 3.377485 4.578022 4.922892 19 H 2.190388 2.842956 4.234172 4.922847 4.577967 6 7 8 9 10 6 C 0.000000 7 C 2.525352 0.000000 8 C 3.725702 2.663881 0.000000 9 H 3.905203 4.582385 2.774145 0.000000 10 H 3.405158 5.319706 4.659410 2.491147 0.000000 11 H 2.151239 4.659402 5.319688 4.307833 2.473501 12 H 1.088516 2.774115 4.582347 4.993571 4.307829 13 H 2.729314 1.087276 3.725700 5.502258 5.900854 14 H 4.569065 3.725644 1.087261 2.543785 4.798877 15 O 3.936537 3.021716 3.021833 4.431401 5.353202 16 O 5.091139 2.919921 2.920542 5.483836 7.005123 17 S 3.817462 2.108753 2.109233 4.329206 5.621440 18 H 4.234192 2.713135 1.092690 3.621876 5.506742 19 H 3.377425 1.092720 2.713150 4.967725 6.004164 11 12 13 14 15 11 H 0.000000 12 H 2.491144 0.000000 13 H 4.798831 2.543676 0.000000 14 H 5.900834 5.502190 4.766910 0.000000 15 O 5.353105 4.431190 3.408274 3.408257 0.000000 16 O 7.004860 5.483172 3.413508 3.414296 2.512036 17 S 5.621247 4.328716 2.756730 2.757217 1.442573 18 H 6.004208 4.967733 3.766929 1.775930 3.755840 19 H 5.506679 3.621807 1.775916 3.766930 3.755860 16 17 18 19 16 O 0.000000 17 S 1.439600 0.000000 18 H 2.880183 2.528821 0.000000 19 H 2.879779 2.528587 2.315096 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1455250 0.7165458 0.6668091 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2383145897 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= 0.000052 0.000000 0.000223 Rot= 1.000000 0.000000 -0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.283895784850E-01 A.U. after 17 cycles NFock= 16 Conv=0.42D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.11D-03 Max=3.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.40D-04 Max=4.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.55D-05 Max=1.10D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.48D-06 Max=5.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.19D-07 Max=2.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.63D-08 Max=5.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.45D-09 Max=8.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002694171 0.001100840 0.007967218 2 6 -0.002693203 -0.001107175 0.007965356 3 6 0.002889700 -0.000477817 -0.004840927 4 6 -0.002027180 -0.003635714 -0.001062165 5 6 -0.002030081 0.003635792 -0.001061402 6 6 0.002884641 0.000477503 -0.004840896 7 6 0.029157351 0.021865374 0.028900189 8 6 0.029179639 -0.021891320 0.028896629 9 1 0.000067559 -0.000060304 -0.000099138 10 1 0.000175392 0.000134545 0.000051680 11 1 0.000175160 -0.000134289 0.000051671 12 1 0.000066895 0.000060172 -0.000099331 13 1 0.002235955 0.001781845 0.002888723 14 1 0.002239696 -0.001785006 0.002890377 15 8 0.000600957 -0.000009947 -0.016172896 16 8 -0.009709044 0.000003941 0.002694915 17 16 -0.046723656 0.000042312 -0.053230432 18 1 -0.001898977 0.001608387 -0.000450894 19 1 -0.001896632 -0.001609141 -0.000448676 ------------------------------------------------------------------- Cartesian Forces: Max 0.053230432 RMS 0.013245315 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 = 0.000003769 at pt 67 Maximum DWI gradient std dev = 0.002677461 at pt 47 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 = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 2.19771 # 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 -0.724900 -0.708891 -0.636890 2 6 0 -0.725085 0.709136 -0.636745 3 6 0 -1.830310 1.408139 -0.098657 4 6 0 -2.904703 0.705846 0.424075 5 6 0 -2.904492 -0.706446 0.423955 6 6 0 -1.829894 -1.408322 -0.098914 7 6 0 0.573961 -1.322098 -0.888737 8 6 0 0.573592 1.322710 -0.888474 9 1 0 -1.820598 2.496445 -0.085336 10 1 0 -3.755151 1.236983 0.849426 11 1 0 -3.754774 -1.237913 0.849223 12 1 0 -1.819857 -2.496628 -0.085785 13 1 0 0.670826 -2.373902 -0.627614 14 1 0 0.670291 2.374413 -0.626949 15 8 0 1.385431 0.000038 1.677298 16 8 0 3.057196 -0.000082 -0.188351 17 16 0 1.689895 -0.000016 0.265619 18 1 0 1.021450 1.166225 -1.874372 19 1 0 1.021668 -1.165281 -1.874685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418027 0.000000 3 C 2.448151 1.414096 0.000000 4 C 2.806897 2.424064 1.385923 0.000000 5 C 2.424051 2.806916 2.428675 1.412293 0.000000 6 C 1.414085 2.448162 2.816462 2.428670 1.385923 7 C 1.458249 2.424239 3.722760 4.235226 3.768531 8 C 2.424207 1.458219 2.531769 3.768533 4.235212 9 H 3.432047 2.167643 1.088431 2.154304 3.419462 10 H 3.895893 3.415937 2.152479 1.089170 2.163692 11 H 3.415923 3.895910 3.406410 2.163694 1.089169 12 H 2.167637 3.432056 3.904803 3.419458 2.154303 13 H 2.172648 3.384343 4.565010 4.834802 4.082782 14 H 3.384291 2.172629 2.732359 4.082811 4.834788 15 O 3.211159 3.211214 3.934179 4.524819 4.524758 16 O 3.873997 3.874235 5.087126 6.034703 6.034534 17 S 2.673623 2.673814 3.808864 4.651202 4.651076 18 H 2.845551 2.188843 3.368119 4.572689 4.919576 19 H 2.188818 2.845537 4.232085 4.919532 4.572637 6 7 8 9 10 6 C 0.000000 7 C 2.531754 0.000000 8 C 3.722726 2.644808 0.000000 9 H 3.904802 4.578279 2.784750 0.000000 10 H 3.406406 5.320838 4.665368 2.490486 0.000000 11 H 2.152479 4.665355 5.320821 4.308116 2.474896 12 H 1.088431 2.784712 4.578237 4.993074 4.308113 13 H 2.732301 1.088053 3.707080 5.497413 5.899950 14 H 4.564958 3.707021 1.088038 2.552012 4.801871 15 O 3.934047 2.998510 2.998621 4.429171 5.351728 16 O 5.086728 2.899090 2.899696 5.480524 7.001099 17 S 3.808560 2.079842 2.080304 4.321927 5.614225 18 H 4.232105 2.713572 1.094103 3.612115 5.499091 19 H 3.368061 1.094132 2.713574 4.968751 6.000804 11 12 13 14 15 11 H 0.000000 12 H 2.490484 0.000000 13 H 4.801817 2.551890 0.000000 14 H 5.899931 5.497339 4.748316 0.000000 15 O 5.351629 4.428959 3.385095 3.385061 0.000000 16 O 7.000837 5.479864 3.394516 3.395278 2.505084 17 S 5.614036 4.321448 2.733441 2.733895 1.444139 18 H 6.000847 4.968758 3.769595 1.771750 3.755907 19 H 5.499031 3.612050 1.771734 3.769582 3.755912 16 17 18 19 16 O 0.000000 17 S 1.440695 0.000000 18 H 2.889152 2.527152 0.000000 19 H 2.888735 2.526909 2.331506 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1625420 0.7184929 0.6681503 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5653534483 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= 0.000082 0.000000 0.000275 Rot= 1.000000 0.000000 -0.000002 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.344077304441E-01 A.U. after 17 cycles NFock= 16 Conv=0.42D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.97D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=3.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.47D-05 Max=9.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=4.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.57D-07 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 52 RMS=2.04D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.38D-08 Max=4.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.67D-09 Max=7.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001503894 0.000509342 0.008394930 2 6 -0.001502364 -0.000515898 0.008393461 3 6 0.002618346 -0.000218782 -0.004717399 4 6 -0.001922164 -0.003252338 -0.001365634 5 6 -0.001925118 0.003252626 -0.001364887 6 6 0.002613029 0.000218224 -0.004717164 7 6 0.028309256 0.021712899 0.029271598 8 6 0.028334217 -0.021741858 0.029270790 9 1 0.000043326 -0.000035548 -0.000114205 10 1 0.000166971 0.000134645 0.000032550 11 1 0.000166708 -0.000134363 0.000032535 12 1 0.000042634 0.000035398 -0.000114383 13 1 0.002296959 0.001789124 0.003001110 14 1 0.002300707 -0.001792419 0.003002702 15 8 0.000047346 -0.000009263 -0.017269788 16 8 -0.010286697 0.000004959 0.002234682 17 16 -0.046517947 0.000044123 -0.053788093 18 1 -0.001641725 0.001567047 -0.000092274 19 1 -0.001639589 -0.001567919 -0.000090531 ------------------------------------------------------------------- Cartesian Forces: Max 0.053788093 RMS 0.013252031 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 = 0.000003286 at pt 67 Maximum DWI gradient std dev = 0.002289597 at pt 47 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 = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 2.44190 # 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 -0.725334 -0.708752 -0.633096 2 6 0 -0.725518 0.708994 -0.632951 3 6 0 -1.829206 1.408096 -0.100702 4 6 0 -2.905522 0.704495 0.423403 5 6 0 -2.905312 -0.705096 0.423283 6 6 0 -1.828793 -1.408280 -0.100958 7 6 0 0.586195 -1.312653 -0.875782 8 6 0 0.585837 1.313251 -0.875519 9 1 0 -1.820435 2.496322 -0.085987 10 1 0 -3.754307 1.237677 0.849527 11 1 0 -3.753931 -1.238606 0.849324 12 1 0 -1.819697 -2.496506 -0.086437 13 1 0 0.682932 -2.364580 -0.611614 14 1 0 0.682417 2.365073 -0.610941 15 8 0 1.385346 0.000035 1.671434 16 8 0 3.053722 -0.000080 -0.187705 17 16 0 1.682260 -0.000009 0.256725 18 1 0 1.013727 1.174278 -1.874451 19 1 0 1.013955 -1.173339 -1.874755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417746 0.000000 3 C 2.446022 1.410731 0.000000 4 C 2.804759 2.422461 1.388594 0.000000 5 C 2.422448 2.804778 2.428610 1.409591 0.000000 6 C 1.410720 2.446033 2.816376 2.428605 1.388594 7 C 1.464139 2.422109 3.719864 4.236609 3.774562 8 C 2.422073 1.464111 2.538065 3.774569 4.236595 9 H 3.430899 2.166230 1.088360 2.155814 3.418390 10 H 3.893768 3.413328 2.153599 1.089174 2.162600 11 H 3.413314 3.893786 3.407660 2.162603 1.089173 12 H 2.166225 3.430908 3.904640 3.418386 2.155812 13 H 2.173808 3.380983 4.561245 4.833993 4.086612 14 H 3.380925 2.173791 2.735763 4.086648 4.833980 15 O 3.204404 3.204460 3.931469 4.523869 4.523808 16 O 3.870640 3.870877 5.082669 6.031788 6.031621 17 S 2.662820 2.663007 3.800120 4.644550 4.644428 18 H 2.847999 2.186958 3.359037 4.567421 4.916350 19 H 2.186935 2.847985 4.230206 4.916308 4.567372 6 7 8 9 10 6 C 0.000000 7 C 2.538043 0.000000 8 C 3.719828 2.625904 0.000000 9 H 3.904639 4.574268 2.795203 0.000000 10 H 3.407655 5.321732 4.671011 2.489826 0.000000 11 H 2.153598 4.670992 5.321715 4.308468 2.476283 12 H 1.088361 2.795155 4.574221 4.992828 4.308464 13 H 2.735698 1.088895 3.688565 5.492859 5.899176 14 H 4.561190 3.688505 1.088879 2.560677 4.805050 15 O 3.931337 2.974912 2.975016 4.426851 5.350077 16 O 5.082274 2.878366 2.878955 5.477205 6.996939 17 S 3.799823 2.051089 2.051529 4.314856 5.607097 18 H 4.230225 2.713843 1.095568 3.602621 5.491650 19 H 3.358983 1.095597 2.713833 4.969896 5.997585 11 12 13 14 15 11 H 0.000000 12 H 2.489824 0.000000 13 H 4.804989 2.560541 0.000000 14 H 5.899158 5.492780 4.729653 0.000000 15 O 5.349978 4.426638 3.361115 3.361064 0.000000 16 O 6.996679 5.476551 3.375086 3.375821 2.497975 17 S 5.606913 4.314390 2.709957 2.710377 1.445531 18 H 5.997626 4.969903 3.771962 1.767546 3.753698 19 H 5.491594 3.602559 1.767528 3.771937 3.753691 16 17 18 19 16 O 0.000000 17 S 1.441675 0.000000 18 H 2.895826 2.523449 0.000000 19 H 2.895398 2.523201 2.347617 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1799133 0.7205203 0.6694932 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9054209029 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= 0.000112 0.000000 0.000326 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.403529445473E-01 A.U. after 17 cycles NFock= 16 Conv=0.34D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.85D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.57D-04 Max=1.32D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.86D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=8.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.53D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.54D-07 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.88D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=4.09D-08 Max=4.05D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.84D-09 Max=7.22D-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 -0.000356690 0.000072345 0.008737395 2 6 -0.000354393 -0.000079190 0.008736454 3 6 0.002336281 0.000033874 -0.004499451 4 6 -0.001767638 -0.002819033 -0.001681788 5 6 -0.001770663 0.002819569 -0.001681025 6 6 0.002330640 -0.000034694 -0.004499044 7 6 0.026895116 0.020934748 0.029060372 8 6 0.026922384 -0.020966378 0.029062629 9 1 0.000020306 -0.000011331 -0.000133507 10 1 0.000153204 0.000129778 0.000005165 11 1 0.000152908 -0.000129465 0.000005157 12 1 0.000019585 0.000011164 -0.000133664 13 1 0.002301829 0.001750133 0.003069220 14 1 0.002305518 -0.001753515 0.003070719 15 8 -0.000577853 -0.000008468 -0.018037560 16 8 -0.010627061 0.000005990 0.001642773 17 16 -0.045281868 0.000045530 -0.053204026 18 1 -0.001351700 0.001509837 0.000239489 19 1 -0.001349904 -0.001510892 0.000240692 ------------------------------------------------------------------- Cartesian Forces: Max 0.053204026 RMS 0.012987013 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= -0.0001179884 Current lowest Hessian eigenvalue = 0.0003978338 Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002924 at pt 67 Maximum DWI gradient std dev = 0.001998157 at pt 47 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 = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 2.68610 # 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 -0.725276 -0.708779 -0.629044 2 6 0 -0.725458 0.709017 -0.628900 3 6 0 -1.828195 1.408163 -0.102693 4 6 0 -2.906287 0.703306 0.422564 5 6 0 -2.906079 -0.703905 0.422445 6 6 0 -1.827785 -1.408347 -0.102950 7 6 0 0.598062 -1.303394 -0.862641 8 6 0 0.597717 1.303978 -0.862376 9 1 0 -1.820383 2.496320 -0.086774 10 1 0 -3.753523 1.238355 0.849461 11 1 0 -3.753149 -1.239282 0.849257 12 1 0 -1.819649 -2.496505 -0.087225 13 1 0 0.695298 -2.355291 -0.594856 14 1 0 0.694802 2.355766 -0.594175 15 8 0 1.385034 0.000032 1.665181 16 8 0 3.050063 -0.000078 -0.187261 17 16 0 1.674676 -0.000001 0.247741 18 1 0 1.007336 1.182276 -1.872791 19 1 0 1.007572 -1.181344 -1.873089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417796 0.000000 3 C 2.444365 1.407738 0.000000 4 C 2.802975 2.421078 1.391043 0.000000 5 C 2.421065 2.802995 2.428670 1.407211 0.000000 6 C 1.407728 2.444377 2.816511 2.428664 1.391042 7 C 1.469475 2.419947 3.717095 4.237813 3.780190 8 C 2.419906 1.469450 2.544214 3.780201 4.237800 9 H 3.430157 2.164997 1.088301 2.157200 3.417526 10 H 3.891990 3.411000 2.154604 1.089187 2.161684 11 H 3.410986 3.892008 3.408903 2.161687 1.089185 12 H 2.164991 3.430166 3.904708 3.417522 2.157199 13 H 2.174902 3.377824 4.557832 4.833380 4.090463 14 H 3.377761 2.174885 2.739529 4.090504 4.833368 15 O 3.196762 3.196818 3.928493 4.522624 4.522562 16 O 3.866602 3.866837 5.078160 6.028660 6.028495 17 S 2.651582 2.651764 3.791548 4.637933 4.637814 18 H 2.850428 2.184907 3.350300 4.562293 4.913309 19 H 2.184886 2.850415 4.228644 4.913270 4.562246 6 7 8 9 10 6 C 0.000000 7 C 2.544185 0.000000 8 C 3.717055 2.607372 0.000000 9 H 3.904708 4.570413 2.805432 0.000000 10 H 3.408898 5.322412 4.676322 2.489185 0.000000 11 H 2.154602 4.676296 5.322396 4.308882 2.477637 12 H 1.088302 2.805372 4.570360 4.992825 4.308878 13 H 2.739456 1.089794 3.670332 5.488618 5.898504 14 H 4.557773 3.670271 1.089777 2.569701 4.808356 15 O 3.928361 2.950954 2.951048 4.424421 5.348235 16 O 5.077769 2.857811 2.858381 5.473879 6.992660 17 S 3.791261 2.022593 2.023008 4.308011 5.600084 18 H 4.228661 2.714123 1.097059 3.593406 5.484485 19 H 3.350250 1.097087 2.714102 4.971264 5.994601 11 12 13 14 15 11 H 0.000000 12 H 2.489183 0.000000 13 H 4.808286 2.569550 0.000000 14 H 5.898486 5.488533 4.711057 0.000000 15 O 5.348136 4.424208 3.336323 3.336254 0.000000 16 O 6.992403 5.473231 3.355307 3.356015 2.490756 17 S 5.599904 4.307557 2.686363 2.686748 1.446730 18 H 5.994640 4.971270 3.774237 1.763411 3.749347 19 H 5.484432 3.593347 1.763391 3.774201 3.749331 16 17 18 19 16 O 0.000000 17 S 1.442539 0.000000 18 H 2.900294 2.517892 0.000000 19 H 2.899858 2.517642 2.363620 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1976086 0.7226304 0.6708342 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2577922003 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= 0.000142 0.000000 0.000374 Rot= 1.000000 0.000000 0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.461159452506E-01 A.U. after 16 cycles NFock= 15 Conv=0.94D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.73D-03 Max=3.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.20D-04 Max=1.17D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.67D-05 Max=7.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.15D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.62D-07 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=1.74D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.79D-08 Max=3.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.02D-09 Max=7.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000688062 -0.000223683 0.009002648 2 6 0.000691256 0.000216465 0.009002351 3 6 0.002067508 0.000263630 -0.004210751 4 6 -0.001578210 -0.002372355 -0.002001980 5 6 -0.001581339 0.002373171 -0.002001164 6 6 0.002061450 -0.000264724 -0.004210202 7 6 0.025022523 0.019575530 0.028313983 8 6 0.025051625 -0.019609347 0.028319447 9 1 -0.000000035 0.000010926 -0.000156479 10 1 0.000135043 0.000120582 -0.000030150 11 1 0.000134713 -0.000120230 -0.000030139 12 1 -0.000000791 -0.000011111 -0.000156614 13 1 0.002251593 0.001667917 0.003095532 14 1 0.002255163 -0.001671334 0.003096908 15 8 -0.001254344 -0.000007591 -0.018455868 16 8 -0.010723229 0.000007024 0.000933380 17 16 -0.043112281 0.000046416 -0.051562488 18 1 -0.001055033 0.001450763 0.000525472 19 1 -0.001053675 -0.001452049 0.000526115 ------------------------------------------------------------------- Cartesian Forces: Max 0.051562488 RMS 0.012477387 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 = 0.000002662 at pt 67 Maximum DWI gradient std dev = 0.001788709 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 2.93030 # 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 -0.724741 -0.708923 -0.624677 2 6 0 -0.724922 0.709158 -0.624533 3 6 0 -1.827257 1.408336 -0.104633 4 6 0 -2.906994 0.702268 0.421529 5 6 0 -2.906788 -0.702867 0.421410 6 6 0 -1.826849 -1.408521 -0.104890 7 6 0 0.609543 -1.294442 -0.849310 8 6 0 0.609213 1.295009 -0.849041 9 1 0 -1.820435 2.496437 -0.087741 10 1 0 -3.752814 1.239004 0.849167 11 1 0 -3.752442 -1.239929 0.848964 12 1 0 -1.819705 -2.496623 -0.088193 13 1 0 0.707853 -2.346113 -0.577210 14 1 0 0.707377 2.346569 -0.576522 15 8 0 1.384456 0.000029 1.658523 16 8 0 3.046228 -0.000075 -0.187069 17 16 0 1.667174 0.000008 0.238683 18 1 0 1.002258 1.190375 -1.869523 19 1 0 1.002500 -1.189451 -1.869819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418082 0.000000 3 C 2.443108 1.405094 0.000000 4 C 2.801471 2.419862 1.393274 0.000000 5 C 2.419848 2.801491 2.428845 1.405135 0.000000 6 C 1.405083 2.443121 2.816858 2.428839 1.393272 7 C 1.474316 2.417796 3.714506 4.238858 3.785403 8 C 2.417751 1.474293 2.550171 3.785420 4.238846 9 H 3.429749 2.163945 1.088253 2.158474 3.416862 10 H 3.890484 3.408909 2.155499 1.089206 2.160926 11 H 3.408894 3.890503 3.410131 2.160929 1.089205 12 H 2.163939 3.429759 3.905001 3.416857 2.158472 13 H 2.175998 3.374873 4.554778 4.832931 4.094280 14 H 3.374806 2.175982 2.743598 4.094326 4.832920 15 O 3.188155 3.188211 3.925195 4.521044 4.520983 16 O 3.861887 3.862118 5.073586 6.025324 6.025161 17 S 2.639930 2.640106 3.783160 4.631373 4.631258 18 H 2.852981 2.182824 3.341931 4.557348 4.910538 19 H 2.182807 2.852971 4.227518 4.910501 4.557305 6 7 8 9 10 6 C 0.000000 7 C 2.550134 0.000000 8 C 3.714463 2.589452 0.000000 9 H 3.905001 4.566787 2.815349 0.000000 10 H 3.410125 5.322907 4.681274 2.488578 0.000000 11 H 2.155497 4.681241 5.322891 4.309350 2.478933 12 H 1.088253 2.815277 4.566728 4.993059 4.309346 13 H 2.743516 1.090740 3.652588 5.484716 5.897895 14 H 4.554716 3.652526 1.090725 2.578992 4.811714 15 O 3.925064 2.926666 2.926748 4.421857 5.346182 16 O 5.073200 2.837496 2.838044 5.470543 6.988281 17 S 3.782882 1.994470 1.994857 4.301409 5.593216 18 H 4.227534 2.714660 1.098553 3.584430 5.477623 19 H 3.341883 1.098580 2.714628 4.972980 5.991935 11 12 13 14 15 11 H 0.000000 12 H 2.488576 0.000000 13 H 4.811636 2.578825 0.000000 14 H 5.897878 5.484625 4.692682 0.000000 15 O 5.346084 4.421645 3.310692 3.310606 0.000000 16 O 6.988027 5.469903 3.335282 3.335961 2.483485 17 S 5.593042 4.300969 2.662755 2.663103 1.447714 18 H 5.991972 4.972984 3.776705 1.759430 3.743009 19 H 5.477572 3.584373 1.759410 3.776659 3.742987 16 17 18 19 16 O 0.000000 17 S 1.443279 0.000000 18 H 2.902695 2.510702 0.000000 19 H 2.902255 2.510455 2.379826 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2155859 0.7248266 0.6721684 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6215081873 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= 0.000169 0.000000 0.000419 Rot= 1.000000 0.000000 0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.515991399598E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.63D-03 Max=4.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.89D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.45D-04 Max=2.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.95D-05 Max=6.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.34D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.82D-06 Max=3.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.81D-07 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.59D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.50D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.37D-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 0.001594616 -0.000404154 0.009190761 2 6 0.001598786 0.000396478 0.009191198 3 6 0.001826069 0.000459623 -0.003868342 4 6 -0.001367349 -0.001938549 -0.002318192 5 6 -0.001370618 0.001939682 -0.002317276 6 6 0.001819496 -0.000461010 -0.003867700 7 6 0.022771824 0.017681441 0.027070398 8 6 0.022802169 -0.017716797 0.027079016 9 1 -0.000016941 0.000030122 -0.000182171 10 1 0.000113023 0.000107847 -0.000072996 11 1 0.000112655 -0.000107452 -0.000072953 12 1 -0.000017740 -0.000030320 -0.000182280 13 1 0.002147915 0.001545871 0.003081761 14 1 0.002151311 -0.001549263 0.003082995 15 8 -0.001961568 -0.000006661 -0.018505493 16 8 -0.010570144 0.000008047 0.000121188 17 16 -0.040088692 0.000046640 -0.048939393 18 1 -0.000772837 0.001400383 0.000754688 19 1 -0.000771973 -0.001401928 0.000754792 ------------------------------------------------------------------- Cartesian Forces: Max 0.048939393 RMS 0.011745921 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 = 0.000002477 at pt 29 Maximum DWI gradient std dev = 0.001653271 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24419 NET REACTION COORDINATE UP TO THIS POINT = 3.17449 # 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 -0.723738 -0.709150 -0.619922 2 6 0 -0.723917 0.709380 -0.619778 3 6 0 -1.826369 1.408613 -0.106525 4 6 0 -2.907641 0.701373 0.420260 5 6 0 -2.907437 -0.701971 0.420142 6 6 0 -1.825964 -1.408799 -0.106781 7 6 0 0.620608 -1.285945 -0.835783 8 6 0 0.620294 1.286494 -0.835509 9 1 0 -1.820582 2.496668 -0.088940 10 1 0 -3.752200 1.239613 0.848566 11 1 0 -3.751830 -1.240536 0.848364 12 1 0 -1.819858 -2.496855 -0.089392 13 1 0 0.720514 -2.337140 -0.558504 14 1 0 0.720059 2.337575 -0.557808 15 8 0 1.383562 0.000027 1.651443 16 8 0 3.042224 -0.000072 -0.187195 17 16 0 1.659792 0.000017 0.229569 18 1 0 0.998436 1.198802 -1.864766 19 1 0 0.998681 -1.197888 -1.865062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418530 0.000000 3 C 2.442189 1.402767 0.000000 4 C 2.800176 2.418759 1.395293 0.000000 5 C 2.418744 2.800197 2.429126 1.403344 0.000000 6 C 1.402756 2.442203 2.817412 2.429119 1.395290 7 C 1.478701 2.415726 3.712163 4.239767 3.790181 8 C 2.415676 1.478682 2.555873 3.790204 4.239756 9 H 3.429617 2.163067 1.088212 2.159645 3.416388 10 H 3.889179 3.407004 2.156290 1.089233 2.160306 11 H 3.406989 3.889199 3.411335 2.160309 1.089232 12 H 2.163061 3.429627 3.905511 3.416384 2.159644 13 H 2.177152 3.372154 4.552094 4.832603 4.097994 14 H 3.372082 2.177136 2.747893 4.098046 4.832592 15 O 3.178482 3.178536 3.921507 4.519084 4.519023 16 O 3.856491 3.856718 5.068935 6.021788 6.021627 17 S 2.627883 2.628052 3.774973 4.624901 4.624790 18 H 2.855836 2.180832 3.333909 4.552606 4.908114 19 H 2.180818 2.855827 4.226962 4.908079 4.552565 6 7 8 9 10 6 C 0.000000 7 C 2.555827 0.000000 8 C 3.712118 2.572439 0.000000 9 H 3.905511 4.563480 2.824847 0.000000 10 H 3.411328 5.323244 4.685830 2.488021 0.000000 11 H 2.156287 4.685790 5.323229 4.309866 2.480149 12 H 1.088213 2.824761 4.563415 4.993523 4.309862 13 H 2.747804 1.091730 3.635587 5.481182 5.897303 14 H 4.552030 3.635527 1.091715 2.588437 4.815029 15 O 3.921377 2.902088 2.902155 4.419127 5.343897 16 O 5.068554 2.817510 2.818033 5.467198 6.983826 17 S 3.774704 1.966869 1.967224 4.295081 5.586539 18 H 4.226976 2.715792 1.100024 3.575595 5.471049 19 H 3.333865 1.100050 2.715752 4.975198 5.989663 11 12 13 14 15 11 H 0.000000 12 H 2.488019 0.000000 13 H 4.814944 2.588255 0.000000 14 H 5.897286 5.481086 4.674715 0.000000 15 O 5.343798 4.418917 3.284181 3.284076 0.000000 16 O 6.983574 5.466566 3.315131 3.315780 2.476237 17 S 5.586370 4.294656 2.639243 2.639553 1.448457 18 H 5.989697 4.975200 3.779741 1.755687 3.734851 19 H 5.471001 3.575539 1.755667 3.779688 3.734828 16 17 18 19 16 O 0.000000 17 S 1.443888 0.000000 18 H 2.903208 2.502143 0.000000 19 H 2.902770 2.501904 2.396690 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2337854 0.7271136 0.6734886 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9952698871 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= 0.000194 0.000000 0.000463 Rot= 1.000000 0.000000 0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.567151715816E-01 A.U. after 16 cycles NFock= 15 Conv=0.85D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.54D-03 Max=3.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.62D-04 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.34D-05 Max=6.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.21D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.55D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.12D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.47D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=3.23D-08 Max=2.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.93D-09 Max=7.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002341989 -0.000496967 0.009295039 2 6 0.002347135 0.000488761 0.009296271 3 6 0.001618476 0.000615004 -0.003484045 4 6 -0.001148276 -0.001535858 -0.002622385 5 6 -0.001151733 0.001537335 -0.002621329 6 6 0.001611288 -0.000616687 -0.003483362 7 6 0.020208658 0.015305886 0.025364821 8 6 0.020239501 -0.015341943 0.025376304 9 1 -0.000030170 0.000045662 -0.000209233 10 1 0.000087426 0.000092369 -0.000123007 11 1 0.000087018 -0.000091921 -0.000122920 12 1 -0.000031022 -0.000045876 -0.000209315 13 1 0.001992868 0.001387938 0.003028623 14 1 0.001996037 -0.001391239 0.003029692 15 8 -0.002677060 -0.000005701 -0.018167622 16 8 -0.010163724 0.000009047 -0.000777617 17 16 -0.036285276 0.000045988 -0.045413170 18 1 -0.000521747 0.001365869 0.000921819 19 1 -0.000521389 -0.001367670 0.000921438 ------------------------------------------------------------------- Cartesian Forces: Max 0.045413170 RMS 0.010815099 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 = 0.000002321 at pt 29 Maximum DWI gradient std dev = 0.001591973 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24418 NET REACTION COORDINATE UP TO THIS POINT = 3.41868 # 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 -0.722264 -0.709432 -0.614685 2 6 0 -0.722440 0.709659 -0.614539 3 6 0 -1.825504 1.408991 -0.108369 4 6 0 -2.908227 0.700608 0.418704 5 6 0 -2.908025 -0.701205 0.418586 6 6 0 -1.825104 -1.409178 -0.108625 7 6 0 0.631208 -1.278095 -0.822053 8 6 0 0.630910 1.278623 -0.821772 9 1 0 -1.820820 2.497012 -0.090434 10 1 0 -3.751710 1.240170 0.847550 11 1 0 -3.751344 -1.241089 0.847349 12 1 0 -1.820102 -2.497201 -0.090887 13 1 0 0.733172 -2.328489 -0.538511 14 1 0 0.732736 2.328902 -0.537809 15 8 0 1.382282 0.000025 1.643918 16 8 0 3.038067 -0.000068 -0.187727 17 16 0 1.652588 0.000026 0.220421 18 1 0 0.995776 1.207869 -1.858618 19 1 0 0.996022 -1.206968 -1.858917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419091 0.000000 3 C 2.441559 1.400723 0.000000 4 C 2.799025 2.417714 1.397106 0.000000 5 C 2.417698 2.799047 2.429499 1.401813 0.000000 6 C 1.400712 2.441574 2.818170 2.429491 1.397102 7 C 1.482655 2.413833 3.710150 4.240560 3.794490 8 C 2.413780 1.482641 2.561232 3.794520 4.240551 9 H 3.429716 2.162350 1.088178 2.160728 3.416096 10 H 3.888010 3.405235 2.156978 1.089266 2.159804 11 H 3.405220 3.888031 3.412504 2.159807 1.089265 12 H 2.162343 3.429726 3.906235 3.416091 2.160727 13 H 2.178403 3.369707 4.549791 4.832336 4.101512 14 H 3.369631 2.178388 2.752317 4.101570 4.832327 15 O 3.167606 3.167659 3.917345 4.516684 4.516624 16 O 3.850400 3.850622 5.064195 6.018066 6.017908 17 S 2.615465 2.615626 3.767016 4.618568 4.618462 18 H 2.859210 2.179040 3.326176 4.548050 4.906108 19 H 2.179029 2.859204 4.227136 4.906075 4.548011 6 7 8 9 10 6 C 0.000000 7 C 2.561177 0.000000 8 C 3.710103 2.556719 0.000000 9 H 3.906235 4.560608 2.833780 0.000000 10 H 3.412496 5.323458 4.689934 2.487530 0.000000 11 H 2.156974 4.689886 5.323445 4.310424 2.481259 12 H 1.088179 2.833680 4.560538 4.994213 4.310419 13 H 2.752219 1.092758 3.619662 5.478057 5.896665 14 H 4.549724 3.619604 1.092743 2.597895 4.818176 15 O 3.917216 2.877276 2.877325 4.416196 5.341352 16 O 5.063821 2.797981 2.798476 5.463850 6.979331 17 S 3.766759 1.939991 1.940310 4.289072 5.580116 18 H 4.227148 2.717977 1.101446 3.566732 5.464707 19 H 3.326134 1.101470 2.717930 4.978113 5.987856 11 12 13 14 15 11 H 0.000000 12 H 2.487528 0.000000 13 H 4.818083 2.597698 0.000000 14 H 5.896649 5.477955 4.657391 0.000000 15 O 5.341254 4.415987 3.256734 3.256610 0.000000 16 O 6.979084 5.463228 3.295017 3.295634 2.469119 17 S 5.579954 4.288663 2.615968 2.616238 1.448933 18 H 5.987888 4.978111 3.783844 1.752267 3.725055 19 H 5.464661 3.566677 1.752247 3.783785 3.725035 16 17 18 19 16 O 0.000000 17 S 1.444346 0.000000 18 H 2.902058 2.492528 0.000000 19 H 2.901626 2.492301 2.414838 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2521171 0.7294971 0.6747840 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3771515317 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= 0.000213 0.000000 0.000507 Rot= 1.000000 0.000000 0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.613876697617E-01 A.U. after 15 cycles NFock= 14 Conv=0.86D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.46D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.37D-04 Max=8.82D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.85D-05 Max=5.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.10D-05 Max=1.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.31D-06 Max=3.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.53D-07 Max=9.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 47 RMS=1.35D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.99D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.50D-09 Max=7.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002917533 -0.000527838 0.009302639 2 6 0.002923580 0.000519059 0.009304689 3 6 0.001445432 0.000725693 -0.003065847 4 6 -0.000934869 -0.001176348 -0.002906033 5 6 -0.000938569 0.001178193 -0.002904803 6 6 0.001437549 -0.000727669 -0.003065185 7 6 0.017396689 0.012519618 0.023238349 8 6 0.017427099 -0.012555317 0.023252122 9 1 -0.000039814 0.000057131 -0.000235872 10 1 0.000058250 0.000074970 -0.000179670 11 1 0.000057802 -0.000074460 -0.000179528 12 1 -0.000040732 -0.000057360 -0.000235932 13 1 0.001789056 0.001199118 0.002935646 14 1 0.001791947 -0.001202251 0.002936532 15 8 -0.003374013 -0.000004741 -0.017425053 16 8 -0.009501490 0.000010009 -0.001743572 17 16 -0.031786368 0.000044215 -0.041079063 18 1 -0.000314482 0.001350903 0.001025682 19 1 -0.000314599 -0.001352925 0.001024897 ------------------------------------------------------------------- Cartesian Forces: Max 0.041079063 RMS 0.009712031 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 = 0.000002162 at pt 29 Maximum DWI gradient std dev = 0.001613569 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 = 0.24417 NET REACTION COORDINATE UP TO THIS POINT = 3.66284 # 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 -0.720301 -0.709756 -0.608842 2 6 0 -0.720473 0.709977 -0.608695 3 6 0 -1.824635 1.409471 -0.110163 4 6 0 -2.908756 0.699962 0.416789 5 6 0 -2.908556 -0.700558 0.416672 6 6 0 -1.824240 -1.409659 -0.110419 7 6 0 0.641258 -1.271153 -0.808120 8 6 0 0.640980 1.271659 -0.807829 9 1 0 -1.821147 2.497469 -0.092301 10 1 0 -3.751395 1.240658 0.845961 11 1 0 -3.751032 -1.241574 0.845761 12 1 0 -1.820436 -2.497660 -0.092754 13 1 0 0.745659 -2.320321 -0.516943 14 1 0 0.745244 2.320711 -0.516235 15 8 0 1.380527 0.000023 1.635929 16 8 0 3.033779 -0.000063 -0.188793 17 16 0 1.645648 0.000036 0.211274 18 1 0 0.994145 1.218006 -1.851156 19 1 0 0.994388 -1.217121 -1.851462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419733 0.000000 3 C 2.441180 1.398928 0.000000 4 C 2.797956 2.416671 1.398714 0.000000 5 C 2.416655 2.797980 2.429952 1.400520 0.000000 6 C 1.398918 2.441196 2.819131 2.429943 1.398710 7 C 1.486177 2.412252 3.708574 4.241261 3.798272 8 C 2.412196 1.486168 2.566123 3.798309 4.241255 9 H 3.430010 2.161776 1.088150 2.161735 3.415975 10 H 3.886914 3.403548 2.157563 1.089304 2.159395 11 H 3.403531 3.886937 3.413625 2.159399 1.089303 12 H 2.161768 3.430021 3.907172 3.415971 2.161734 13 H 2.179771 3.367590 4.547882 4.832050 4.104699 14 H 3.367511 2.179757 2.756724 4.104763 4.832042 15 O 3.155355 3.155404 3.912602 4.513775 4.513716 16 O 3.843596 3.843811 5.059363 6.014191 6.014036 17 S 2.602713 2.602862 3.759347 4.612453 4.612352 18 H 2.863379 2.177549 3.318619 4.543631 4.904590 19 H 2.177541 2.863376 4.228239 4.904559 4.543593 6 7 8 9 10 6 C 0.000000 7 C 2.566058 0.000000 8 C 3.708525 2.542813 0.000000 9 H 3.907172 4.558328 2.841946 0.000000 10 H 3.413616 5.323588 4.693500 2.487120 0.000000 11 H 2.157558 4.693443 5.323576 4.311015 2.482232 12 H 1.088150 2.841831 4.558252 4.995129 4.311010 13 H 2.756619 1.093817 3.605259 5.475391 5.895895 14 H 4.547813 3.605204 1.093804 2.607168 4.820981 15 O 3.912476 2.852329 2.852358 4.413019 5.338525 16 O 5.058998 2.779099 2.779563 5.460521 6.974862 17 S 3.759103 1.914128 1.914407 4.283456 5.574051 18 H 4.228249 2.721832 1.102785 3.557593 5.458489 19 H 3.318579 1.102807 2.721782 4.981974 5.986588 11 12 13 14 15 11 H 0.000000 12 H 2.487119 0.000000 13 H 4.820880 2.606958 0.000000 14 H 5.895880 5.475285 4.641032 0.000000 15 O 5.338429 4.412814 3.228298 3.228156 0.000000 16 O 6.974619 5.459910 3.275175 3.275760 2.462287 17 S 5.573897 4.283066 2.593133 2.593362 1.449114 18 H 5.986618 4.981969 3.789674 1.749264 3.713831 19 H 5.458445 3.557537 1.749245 3.789612 3.713818 16 17 18 19 16 O 0.000000 17 S 1.444632 0.000000 18 H 2.899526 2.482242 0.000000 19 H 2.899106 2.482034 2.435127 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2704374 0.7319814 0.6760371 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7640317714 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= 0.000225 0.000000 0.000550 Rot= 1.000000 0.000000 0.000049 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.655548113321E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.39D-03 Max=3.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.16D-04 Max=8.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.60D-05 Max=4.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.00D-05 Max=1.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.11D-06 Max=3.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.04D-07 Max=8.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.25D-07 Max=1.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.79D-08 Max=2.75D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.08D-09 Max=7.80D-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 0.003312285 -0.000517890 0.009194917 2 6 0.003319081 0.000508537 0.009197728 3 6 0.001302650 0.000789211 -0.002619428 4 6 -0.000742549 -0.000867397 -0.003159551 5 6 -0.000746524 0.000869643 -0.003158129 6 6 0.001294027 -0.000791483 -0.002618873 7 6 0.014412226 0.009426381 0.020749700 8 6 0.014441095 -0.009460447 0.020764873 9 1 -0.000046144 0.000064182 -0.000259666 10 1 0.000025263 0.000056545 -0.000242117 11 1 0.000024770 -0.000055966 -0.000241913 12 1 -0.000047142 -0.000064421 -0.000259707 13 1 0.001540386 0.000986616 0.002801294 14 1 0.001542944 -0.000989496 0.002801987 15 8 -0.004017613 -0.000003824 -0.016266596 16 8 -0.008585413 0.000010901 -0.002750907 17 16 -0.026708488 0.000041080 -0.036069471 18 1 -0.000160169 0.001355078 0.001068466 19 1 -0.000160684 -0.001357250 0.001067393 ------------------------------------------------------------------- Cartesian Forces: Max 0.036069471 RMS 0.008474914 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 = 0.000001969 at pt 33 Maximum DWI gradient std dev = 0.001733571 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 = 0.24413 NET REACTION COORDINATE UP TO THIS POINT = 3.90697 # 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 -0.717820 -0.710112 -0.602246 2 6 0 -0.717986 0.710326 -0.602097 3 6 0 -1.823732 1.410053 -0.111894 4 6 0 -2.909238 0.699423 0.414414 5 6 0 -2.909041 -0.700018 0.414298 6 6 0 -1.823343 -1.410243 -0.112149 7 6 0 0.650622 -1.265475 -0.793998 8 6 0 0.650364 1.265957 -0.793696 9 1 0 -1.821565 2.498038 -0.094631 10 1 0 -3.751336 1.241060 0.843570 11 1 0 -3.750977 -1.241970 0.843371 12 1 0 -1.820863 -2.498231 -0.095084 13 1 0 0.757706 -2.312862 -0.493463 14 1 0 0.757311 2.313228 -0.492750 15 8 0 1.378181 0.000021 1.627480 16 8 0 3.029412 -0.000056 -0.190575 17 16 0 1.639106 0.000047 0.202184 18 1 0 0.993344 1.229782 -1.842441 19 1 0 0.993581 -1.228915 -1.842757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420438 0.000000 3 C 2.441022 1.397351 0.000000 4 C 2.796909 2.415574 1.400114 0.000000 5 C 2.415557 2.796936 2.430468 1.399440 0.000000 6 C 1.397341 2.441040 2.820296 2.430458 1.400110 7 C 1.489238 2.411162 3.707579 4.241897 3.801437 8 C 2.411106 1.489234 2.570363 3.801481 4.241895 9 H 3.430475 2.161325 1.088124 2.162678 3.416017 10 H 3.885830 3.401888 2.158038 1.089346 2.159055 11 H 3.401871 3.885855 3.414679 2.159059 1.089345 12 H 2.161316 3.430486 3.908321 3.416012 2.162677 13 H 2.181242 3.365877 4.546373 4.831623 4.107351 14 H 3.365797 2.181228 2.760898 4.107420 4.831617 15 O 3.141526 3.141570 3.907155 4.510283 4.510226 16 O 3.836065 3.836272 5.054463 6.010228 6.010078 17 S 2.589697 2.589835 3.752067 4.606691 4.606596 18 H 2.868685 2.176451 3.311073 4.539254 4.903632 19 H 2.176446 2.868686 4.230519 4.903602 4.539217 6 7 8 9 10 6 C 0.000000 7 C 2.570288 0.000000 8 C 3.707531 2.531432 0.000000 9 H 3.908321 4.556848 2.849061 0.000000 10 H 3.414669 5.323681 4.696405 2.486811 0.000000 11 H 2.158033 4.696340 5.323673 4.311628 2.483030 12 H 1.088125 2.848931 4.556768 4.996269 4.311623 13 H 2.760785 1.094901 3.592995 5.473250 5.894869 14 H 4.546303 3.592945 1.094889 2.615962 4.823193 15 O 3.907034 2.827433 2.827439 4.409550 5.335414 16 O 5.054108 2.761167 2.761597 5.457258 6.970535 17 S 3.751837 1.889716 1.889952 4.278353 5.568514 18 H 4.230528 2.728186 1.103997 3.547820 5.452226 19 H 3.311034 1.104016 2.728134 4.987101 5.985931 11 12 13 14 15 11 H 0.000000 12 H 2.486811 0.000000 13 H 4.823086 2.615738 0.000000 14 H 5.894855 5.473140 4.626090 0.000000 15 O 5.335319 4.409351 3.198877 3.198716 0.000000 16 O 6.970299 5.456662 3.255988 3.256537 2.455990 17 S 5.568368 4.277984 2.571058 2.571245 1.448982 18 H 5.985961 4.987093 3.798104 1.746779 3.701455 19 H 5.452182 3.547763 1.746760 3.798042 3.701452 16 17 18 19 16 O 0.000000 17 S 1.444718 0.000000 18 H 2.895987 2.471791 0.000000 19 H 2.895584 2.471606 2.458697 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2885091 0.7345650 0.6772190 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1505480065 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= 0.000225 0.000000 0.000592 Rot= 1.000000 0.000000 0.000060 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.691762102591E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.32D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.97D-04 Max=7.73D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.43D-05 Max=3.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=9.23D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.95D-06 Max=2.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.63D-07 Max=7.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.16D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.62D-08 Max=2.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.68D-09 Max=7.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003518450 -0.000482822 0.008948231 2 6 0.003525732 0.000472967 0.008951671 3 6 0.001181330 0.000804068 -0.002150441 4 6 -0.000589750 -0.000612865 -0.003371511 5 6 -0.000594019 0.000615528 -0.003369899 6 6 0.001171990 -0.000806605 -0.002150086 7 6 0.011361976 0.006186377 0.017992091 8 6 0.011388031 -0.006217375 0.018007456 9 1 -0.000049444 0.000066514 -0.000277289 10 1 -0.000011775 0.000038106 -0.000308735 11 1 -0.000012312 -0.000037452 -0.000308468 12 1 -0.000050535 -0.000066762 -0.000277323 13 1 0.001254113 0.000761313 0.002623557 14 1 0.001256290 -0.000763851 0.002624051 15 8 -0.004559549 -0.000002994 -0.014699041 16 8 -0.007429784 0.000011687 -0.003762171 17 16 -0.021232122 0.000036380 -0.030582506 18 1 -0.000063913 0.001372802 0.001055819 19 1 -0.000064709 -0.001375014 0.001054594 ------------------------------------------------------------------- Cartesian Forces: Max 0.030582506 RMS 0.007161557 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 = 0.000001717 at pt 33 Maximum DWI gradient std dev = 0.001971169 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 = 0.24406 NET REACTION COORDINATE UP TO THIS POINT = 4.15104 # 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 -0.714790 -0.710495 -0.594737 2 6 0 -0.714950 0.710700 -0.594585 3 6 0 -1.822766 1.410733 -0.113528 4 6 0 -2.909703 0.698981 0.411450 5 6 0 -2.909509 -0.699573 0.411335 6 6 0 -1.822386 -1.410925 -0.113782 7 6 0 0.659085 -1.261526 -0.779753 8 6 0 0.658847 1.261984 -0.779438 9 1 0 -1.822080 2.498715 -0.097512 10 1 0 -3.751666 1.241352 0.840053 11 1 0 -3.751313 -1.242255 0.839858 12 1 0 -1.821390 -2.498910 -0.097966 13 1 0 0.768872 -2.306424 -0.467756 14 1 0 0.768497 2.306766 -0.467039 15 8 0 1.375111 0.000019 1.618632 16 8 0 3.025066 -0.000049 -0.193318 17 16 0 1.633173 0.000058 0.193257 18 1 0 0.993081 1.243898 -1.832545 19 1 0 0.993309 -1.243053 -1.832873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421195 0.000000 3 C 2.441062 1.395965 0.000000 4 C 2.795832 2.414369 1.401294 0.000000 5 C 2.414351 2.795860 2.431026 1.398554 0.000000 6 C 1.395954 2.441081 2.821659 2.431014 1.401288 7 C 1.491777 2.410796 3.707346 4.242499 3.803860 8 C 2.410740 1.491779 2.573707 3.803911 4.242501 9 H 3.431086 2.160975 1.088100 2.163563 3.416207 10 H 3.884707 3.400209 2.158394 1.089390 2.158754 11 H 3.400192 3.884734 3.415638 2.158758 1.089389 12 H 2.160966 3.431098 3.909675 3.416202 2.163563 13 H 2.182743 3.364648 4.545253 4.830877 4.109168 14 H 3.364568 2.182731 2.764506 4.109242 4.830875 15 O 3.125943 3.125980 3.900886 4.506159 4.506103 16 O 3.827845 3.828042 5.049569 6.006319 6.006174 17 S 2.576578 2.576702 3.745349 4.601502 4.601414 18 H 2.875525 2.175826 3.303309 4.534773 4.903294 19 H 2.175822 2.875528 4.234266 4.903263 4.534737 6 7 8 9 10 6 C 0.000000 7 C 2.573623 0.000000 8 C 3.707298 2.523510 0.000000 9 H 3.909674 4.556429 2.854738 0.000000 10 H 3.415626 5.323805 4.698490 2.486622 0.000000 11 H 2.158388 4.698417 5.323800 4.312245 2.483607 12 H 1.088100 2.854595 4.556348 4.997625 4.312239 13 H 2.764387 1.095996 3.583683 5.471698 5.893416 14 H 4.545184 3.583639 1.095987 2.623831 4.824467 15 O 3.900771 2.802934 2.802914 4.405753 5.332067 16 O 5.049227 2.744649 2.745042 5.454157 6.966566 17 S 3.745135 1.867402 1.867593 4.273946 5.563781 18 H 4.234275 2.738078 1.105022 3.536954 5.445679 19 H 3.303270 1.105038 2.738028 4.993869 5.985950 11 12 13 14 15 11 H 0.000000 12 H 2.486624 0.000000 13 H 4.824353 2.623595 0.000000 14 H 5.893405 5.471586 4.613191 0.000000 15 O 5.331975 4.405562 3.168631 3.168451 0.000000 16 O 6.966337 5.453580 3.238070 3.238583 2.450615 17 S 5.563644 4.273600 2.550258 2.550404 1.448547 18 H 5.985981 4.993858 3.810211 1.744917 3.688334 19 H 5.445634 3.536893 1.744900 3.810153 3.688345 16 17 18 19 16 O 0.000000 17 S 1.444578 0.000000 18 H 2.891960 2.461856 0.000000 19 H 2.891580 2.461698 2.486951 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3059434 0.7372273 0.6782824 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5274358046 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= 0.000207 0.000000 0.000631 Rot= 1.000000 0.000000 0.000073 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.722432053154E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.26D-03 Max=3.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.80D-04 Max=7.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.29D-05 Max=3.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.58D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.81D-06 Max=2.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.32D-07 Max=5.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=1.09D-07 Max=1.66D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.47D-08 Max=2.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.30D-09 Max=7.20D-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 0.003530100 -0.000432697 0.008537907 2 6 0.003537505 0.000422519 0.008541708 3 6 0.001068083 0.000769985 -0.001667908 4 6 -0.000498522 -0.000413454 -0.003528519 5 6 -0.000503059 0.000416543 -0.003526779 6 6 0.001058163 -0.000772732 -0.001667856 7 6 0.008402640 0.003042777 0.015114480 8 6 0.008424613 -0.003069314 0.015128623 9 1 -0.000049885 0.000063922 -0.000284279 10 1 -0.000052684 0.000020882 -0.000376481 11 1 -0.000053261 -0.000020153 -0.000376157 12 1 -0.000051072 -0.000064170 -0.000284321 13 1 0.000944472 0.000539835 0.002401914 14 1 0.000946221 -0.000541957 0.002402214 15 8 -0.004931864 -0.000002316 -0.012771339 16 8 -0.006076842 0.000012305 -0.004720493 17 16 -0.015643439 0.000030133 -0.024916931 18 1 -0.000025124 0.001391599 0.000997722 19 1 -0.000026044 -0.001393705 0.000996495 ------------------------------------------------------------------- Cartesian Forces: Max 0.024916931 RMS 0.005857947 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 = 0.000001363 at pt 33 Maximum DWI gradient std dev = 0.002339317 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 = 0.24395 NET REACTION COORDINATE UP TO THIS POINT = 4.39499 # 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 -0.711224 -0.710898 -0.586209 2 6 0 -0.711376 0.711092 -0.586052 3 6 0 -1.821726 1.411495 -0.114995 4 6 0 -2.910212 0.698626 0.407750 5 6 0 -2.910024 -0.699215 0.407638 6 6 0 -1.821356 -1.411690 -0.115250 7 6 0 0.666351 -1.259822 -0.765539 8 6 0 0.666134 1.260255 -0.765211 9 1 0 -1.822692 2.499479 -0.100973 10 1 0 -3.752591 1.241509 0.835001 11 1 0 -3.752245 -1.242402 0.834810 12 1 0 -1.822016 -2.499677 -0.101427 13 1 0 0.778503 -2.301384 -0.439722 14 1 0 0.778147 2.301702 -0.439002 15 8 0 1.371219 0.000018 1.609569 16 8 0 3.020931 -0.000039 -0.197321 17 16 0 1.628154 0.000068 0.184674 18 1 0 0.992939 1.261047 -1.821604 19 1 0 0.993156 -1.260227 -1.821946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421990 0.000000 3 C 2.441272 1.394752 0.000000 4 C 2.794685 2.413023 1.402230 0.000000 5 C 2.413004 2.794716 2.431591 1.397840 0.000000 6 C 1.394742 2.441293 2.823185 2.431577 1.402223 7 C 1.493717 2.411400 3.708055 4.243104 3.805402 8 C 2.411348 1.493724 2.575868 3.805459 4.243112 9 H 3.431812 2.160706 1.088075 2.164387 3.416521 10 H 3.883509 3.398488 2.158617 1.089434 2.158464 11 H 3.398470 3.883538 3.416461 2.158469 1.089433 12 H 2.160695 3.431825 3.911196 3.416515 2.164387 13 H 2.184122 3.363951 4.544459 4.829585 4.109768 14 H 3.363874 2.184111 2.767090 4.109846 4.829586 15 O 3.108602 3.108630 3.893749 4.501453 4.501400 16 O 3.819101 3.819285 5.044852 6.002725 6.002586 17 S 2.563673 2.563781 3.739464 4.597229 4.597147 18 H 2.884257 2.175713 3.295069 4.530002 4.903596 19 H 2.175711 2.884261 4.239733 4.903563 4.529965 6 7 8 9 10 6 C 0.000000 7 C 2.575777 0.000000 8 C 3.708011 2.520077 0.000000 9 H 3.911195 4.557338 2.858521 0.000000 10 H 3.416447 5.324043 4.699591 2.486573 0.000000 11 H 2.158611 4.699512 5.324042 4.312834 2.483911 12 H 1.088075 2.858367 4.557257 4.999156 4.312828 13 H 2.766966 1.097081 3.578246 5.470763 5.891334 14 H 4.544393 3.578208 1.097074 2.630160 4.824383 15 O 3.893643 2.779419 2.779374 4.401627 5.328666 16 O 5.044525 2.730196 2.730551 5.451381 6.963313 17 S 3.739269 1.848051 1.848198 4.270478 5.560262 18 H 4.239743 2.752583 1.105788 3.524494 5.438564 19 H 3.295031 1.105801 2.752537 5.002612 5.986665 11 12 13 14 15 11 H 0.000000 12 H 2.486576 0.000000 13 H 4.824266 2.629917 0.000000 14 H 5.891326 5.470653 4.603086 0.000000 15 O 5.328578 4.401447 3.138049 3.137854 0.000000 16 O 6.963093 5.450828 3.222333 3.222809 2.446712 17 S 5.560135 4.270159 2.531494 2.531600 1.447874 18 H 5.986698 5.002602 3.827074 1.743756 3.675083 19 H 5.438520 3.524431 1.743739 3.827022 3.675111 16 17 18 19 16 O 0.000000 17 S 1.444212 0.000000 18 H 2.888145 2.453307 0.000000 19 H 2.887793 2.453179 2.521274 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3221640 0.7399083 0.6791555 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8799573750 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= 0.000162 0.000000 0.000660 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.747892687972E-01 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.22D-03 Max=3.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=6.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.18D-05 Max=3.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.09D-06 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.08D-07 Max=5.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=1.04D-07 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.36D-08 Max=3.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.97D-09 Max=6.83D-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 0.003349952 -0.000372916 0.007950029 2 6 0.003357015 0.000362720 0.007953788 3 6 0.000946026 0.000690002 -0.001189248 4 6 -0.000492091 -0.000266701 -0.003617184 5 6 -0.000496805 0.000270191 -0.003615446 6 6 0.000935815 -0.000692837 -0.001189581 7 6 0.005746990 0.000325401 0.012333811 8 6 0.005763930 -0.000346523 0.012345395 9 1 -0.000047455 0.000056546 -0.000275373 10 1 -0.000096070 0.000006316 -0.000440059 11 1 -0.000096677 -0.000005524 -0.000439704 12 1 -0.000048728 -0.000056787 -0.000275442 13 1 0.000637115 0.000344984 0.002141549 14 1 0.000638412 -0.000346653 0.002141673 15 8 -0.005046819 -0.000001859 -0.010611049 16 8 -0.004619944 0.000012681 -0.005543827 17 16 -0.010360977 0.000022809 -0.019487041 18 1 -0.000034407 0.001391440 0.000909399 19 1 -0.000035282 -0.001393290 0.000908310 ------------------------------------------------------------------- Cartesian Forces: Max 0.019487041 RMS 0.004675703 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 = 0.000000912 at pt 33 Maximum DWI gradient std dev = 0.002828828 at pt 36 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 = 0.24380 NET REACTION COORDINATE UP TO THIS POINT = 4.63879 # 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 -0.707230 -0.711304 -0.576716 2 6 0 -0.707374 0.711486 -0.576555 3 6 0 -1.820635 1.412297 -0.116190 4 6 0 -2.910887 0.698347 0.403203 5 6 0 -2.910704 -0.698932 0.403092 6 6 0 -1.820278 -1.412495 -0.116446 7 6 0 0.672131 -1.260698 -0.751606 8 6 0 0.671931 1.261108 -0.751266 9 1 0 -1.823379 2.500282 -0.104883 10 1 0 -3.754368 1.241517 0.828013 11 1 0 -3.754031 -1.242399 0.827827 12 1 0 -1.822723 -2.500484 -0.105338 13 1 0 0.785860 -2.298032 -0.409751 14 1 0 0.785520 2.298326 -0.409031 15 8 0 1.366553 0.000016 1.600638 16 8 0 3.017279 -0.000027 -0.202844 17 16 0 1.624388 0.000077 0.176682 18 1 0 0.992416 1.281542 -1.809867 19 1 0 0.992622 -1.280746 -1.810224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422790 0.000000 3 C 2.441605 1.393708 0.000000 4 C 2.793468 2.411549 1.402905 0.000000 5 C 2.411530 2.793501 2.432116 1.397279 0.000000 6 C 1.393698 2.441628 2.824792 2.432102 1.402898 7 C 1.495010 2.413128 3.709789 4.243755 3.805998 8 C 2.413081 1.495022 2.576638 3.806059 4.243769 9 H 3.432594 2.160494 1.088048 2.165131 3.416912 10 H 3.882245 3.396751 2.158705 1.089476 2.158163 11 H 3.396734 3.882277 3.417103 2.158169 1.089475 12 H 2.160483 3.432608 3.912797 3.416905 2.165132 13 H 2.185155 3.363743 4.543845 4.827538 4.108823 14 H 3.363673 2.185146 2.768185 4.108903 4.827543 15 O 3.089891 3.089909 3.885898 4.496445 4.496396 16 O 3.810205 3.810374 5.040593 5.999848 5.999718 17 S 2.551493 2.551585 3.734745 4.594303 4.594229 18 H 2.894977 2.176077 3.286167 4.524773 4.904469 19 H 2.176075 2.894981 4.246957 4.904432 4.524736 6 7 8 9 10 6 C 0.000000 7 C 2.576543 0.000000 8 C 3.709751 2.521806 0.000000 9 H 3.912796 4.559692 2.860059 0.000000 10 H 3.417088 5.324487 4.699641 2.486665 0.000000 11 H 2.158700 4.699559 5.324492 4.313354 2.483916 12 H 1.088049 2.859900 4.559616 5.000767 4.313348 13 H 2.768061 1.098117 3.577302 5.470365 5.888475 14 H 4.543785 3.577271 1.098112 2.634321 4.822624 15 O 3.885803 2.757658 2.757591 4.397250 5.325609 16 O 5.040287 2.718484 2.718802 5.449139 6.961272 17 S 3.734570 1.832503 1.832611 4.268185 5.558455 18 H 4.246971 2.772270 1.106239 3.510129 5.430651 19 H 3.286130 1.106249 2.772229 5.013405 5.987989 11 12 13 14 15 11 H 0.000000 12 H 2.486670 0.000000 13 H 4.822507 2.634077 0.000000 14 H 5.888470 5.470260 4.596358 0.000000 15 O 5.325525 4.397084 3.108037 3.107829 0.000000 16 O 6.961064 5.448616 3.209808 3.210248 2.444882 17 S 5.558339 4.267894 2.515619 2.515693 1.447111 18 H 5.988027 5.013397 3.849200 1.743272 3.662490 19 H 5.430608 3.510066 1.743257 3.849155 3.662534 16 17 18 19 16 O 0.000000 17 S 1.443671 0.000000 18 H 2.885309 2.447022 0.000000 19 H 2.884987 2.446923 2.562288 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3365257 0.7424893 0.6797499 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1895183846 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= 0.000085 0.000000 0.000669 Rot= 1.000000 0.000000 0.000100 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.768897223113E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.18D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.54D-04 Max=6.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.77D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.10D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.75D-06 Max=9.78D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.01D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.28D-08 Max=2.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.68D-09 Max=6.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003003644 -0.000307089 0.007202817 2 6 0.003009904 0.000297263 0.007206065 3 6 0.000799112 0.000574178 -0.000742922 4 6 -0.000584872 -0.000166267 -0.003630595 5 6 -0.000589589 0.000170092 -0.003629049 6 6 0.000789051 -0.000576918 -0.000743678 7 6 0.003615794 -0.001631279 0.009897012 8 6 0.003627489 0.001615610 0.009905233 9 1 -0.000042225 0.000045494 -0.000246600 10 1 -0.000138541 -0.000004254 -0.000492114 11 1 -0.000139160 0.000005085 -0.000491770 12 1 -0.000043545 -0.000045714 -0.000246713 13 1 0.000368388 0.000199576 0.001858357 14 1 0.000369252 -0.000200826 0.001858338 15 8 -0.004819100 -0.000001669 -0.008439670 16 8 -0.003213195 0.000012743 -0.006136811 17 16 -0.005868634 0.000015462 -0.014746373 18 1 -0.000071539 0.001349601 0.000809665 19 1 -0.000072232 -0.001351088 0.000808808 ------------------------------------------------------------------- Cartesian Forces: Max 0.014746373 RMS 0.003715729 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 = 0.000000450 at pt 33 Maximum DWI gradient std dev = 0.003432464 at pt 36 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 = 0.24370 NET REACTION COORDINATE UP TO THIS POINT = 4.88249 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.703043 -0.711688 -0.566529 2 6 0 -0.703179 0.711856 -0.566364 3 6 0 -1.819573 1.413072 -0.117000 4 6 0 -2.911910 0.698133 0.397778 5 6 0 -2.911734 -0.698712 0.397670 6 6 0 -1.819230 -1.413275 -0.117257 7 6 0 0.676332 -1.263981 -0.738177 8 6 0 0.676147 1.264371 -0.737827 9 1 0 -1.824094 2.501053 -0.108878 10 1 0 -3.757243 1.241394 0.818867 11 1 0 -3.756917 -1.242260 0.818686 12 1 0 -1.823462 -2.501259 -0.109336 13 1 0 0.790532 -2.296315 -0.378750 14 1 0 0.790204 2.296589 -0.378032 15 8 0 1.361429 0.000014 1.592253 16 8 0 3.014371 -0.000013 -0.209975 17 16 0 1.622096 0.000084 0.169496 18 1 0 0.991110 1.304909 -1.797648 19 1 0 0.991305 -1.304136 -1.798018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423544 0.000000 3 C 2.441991 1.392827 0.000000 4 C 2.792235 2.410031 1.403330 0.000000 5 C 2.410013 2.792271 2.432557 1.396845 0.000000 6 C 1.392818 2.442017 2.826347 2.432541 1.403323 7 C 1.495716 2.415885 3.712414 4.244498 3.805772 8 C 2.415847 1.495731 2.576073 3.805834 4.244518 9 H 3.433352 2.160318 1.088020 2.165770 3.417315 10 H 3.880978 3.395082 2.158677 1.089512 2.157847 11 H 3.395066 3.881012 3.417544 2.157853 1.089511 12 H 2.160307 3.433368 3.914340 3.417308 2.165771 13 H 2.185652 3.363847 4.543206 4.824707 4.106330 14 H 3.363785 2.185644 2.767611 4.106408 4.824716 15 O 3.070653 3.070660 3.877764 4.491722 4.491678 16 O 3.801682 3.801835 5.037109 5.998131 5.998011 17 S 2.540595 2.540671 3.731447 4.593103 4.593037 18 H 2.907314 2.176783 3.276616 4.519030 4.905722 19 H 2.176781 2.907313 4.255593 4.905680 4.518993 6 7 8 9 10 6 C 0.000000 7 C 2.575978 0.000000 8 C 3.712384 2.528351 0.000000 9 H 3.914340 4.563292 2.859399 0.000000 10 H 3.417527 5.325212 4.698805 2.486868 0.000000 11 H 2.158673 4.698723 5.325222 4.313766 2.483654 12 H 1.088021 2.859243 4.563223 5.002312 4.313759 13 H 2.767490 1.099065 3.580573 5.470269 5.884891 14 H 4.543153 3.580549 1.099062 2.636059 4.819261 15 O 3.877681 2.738238 2.738153 4.392790 5.323529 16 O 5.036825 2.709804 2.710090 5.447596 6.960917 17 S 3.731291 1.821043 1.821119 4.267149 5.558761 18 H 4.255614 2.796562 1.106375 3.494006 5.421903 19 H 3.276580 1.106383 2.796526 5.025847 5.989701 11 12 13 14 15 11 H 0.000000 12 H 2.486876 0.000000 13 H 4.819148 2.635821 0.000000 14 H 5.884888 5.470173 4.592904 0.000000 15 O 5.323450 4.392642 3.079595 3.079379 0.000000 16 O 6.960724 5.447108 3.201086 3.201491 2.445453 17 S 5.558655 4.266888 2.503102 2.503151 1.446439 18 H 5.989744 5.025846 3.875864 1.743302 3.651207 19 H 5.421862 3.493947 1.743287 3.875826 3.651265 16 17 18 19 16 O 0.000000 17 S 1.443062 0.000000 18 H 2.883941 2.443433 0.000000 19 H 2.883646 2.443358 2.609045 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3486906 0.7448144 0.6799924 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4417499674 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000013 0.000000 0.000656 Rot= 1.000000 0.000000 0.000111 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786388116795E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.15D-03 Max=3.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.44D-04 Max=6.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.74D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.04D-05 Max=4.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.55D-06 Max=9.19D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.88D-08 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.22D-08 Max=2.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.44D-09 Max=6.13D-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 0.002547815 -0.000240764 0.006359664 2 6 0.002552943 0.000231677 0.006362038 3 6 0.000620425 0.000440658 -0.000361084 4 6 -0.000767565 -0.000102158 -0.003576337 5 6 -0.000772065 0.000106204 -0.003575194 6 6 0.000611018 -0.000443101 -0.000362207 7 6 0.002121138 -0.002673535 0.007965834 8 6 0.002128281 0.002662347 0.007970702 9 1 -0.000034986 0.000033098 -0.000198933 10 1 -0.000175406 -0.000010307 -0.000526046 11 1 -0.000176015 0.000011138 -0.000525767 12 1 -0.000036291 -0.000033283 -0.000199096 13 1 0.000170371 0.000113042 0.001577176 14 1 0.000170874 -0.000113969 0.001577051 15 8 -0.004215015 -0.000001725 -0.006497899 16 8 -0.002023660 0.000012469 -0.006434108 17 16 -0.002498829 0.000009327 -0.010984244 18 1 -0.000111289 0.001253502 0.000714527 19 1 -0.000111743 -0.001254622 0.000713924 ------------------------------------------------------------------- Cartesian Forces: Max 0.010984244 RMS 0.003005289 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 = 0.000000115 at pt 32 Maximum DWI gradient std dev = 0.004176355 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24376 NET REACTION COORDINATE UP TO THIS POINT = 5.12624 # 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 -0.698943 -0.712028 -0.555995 2 6 0 -0.699070 0.712181 -0.555827 3 6 0 -1.818657 1.413756 -0.117357 4 6 0 -2.913502 0.697968 0.391501 5 6 0 -2.913334 -0.698539 0.391394 6 6 0 -1.818331 -1.413963 -0.117616 7 6 0 0.679169 -1.268963 -0.725269 8 6 0 0.678993 1.269336 -0.724912 9 1 0 -1.824783 2.501721 -0.112452 10 1 0 -3.761381 1.241188 0.807570 11 1 0 -3.761068 -1.242037 0.807395 12 1 0 -1.824177 -2.501931 -0.112914 13 1 0 0.792764 -2.295762 -0.347678 14 1 0 0.792443 2.296016 -0.346963 15 8 0 1.356407 0.000012 1.584683 16 8 0 3.012310 0.000004 -0.218606 17 16 0 1.621246 0.000089 0.163171 18 1 0 0.988896 1.330007 -1.785152 19 1 0 0.989084 -1.329254 -1.785533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424209 0.000000 3 C 2.442361 1.392099 0.000000 4 C 2.791077 2.408597 1.403558 0.000000 5 C 2.408580 2.791115 2.432887 1.396507 0.000000 6 C 1.392091 2.442388 2.827719 2.432869 1.403550 7 C 1.496002 2.419335 3.715599 4.245383 3.805049 8 C 2.419307 1.496018 2.574536 3.805109 4.245407 9 H 3.434011 2.160154 1.087993 2.166288 3.417670 10 H 3.879806 3.393589 2.158575 1.089541 2.157528 11 H 3.393575 3.879841 3.417801 2.157535 1.089541 12 H 2.160144 3.434028 3.915693 3.417662 2.166289 13 H 2.185588 3.364017 4.542366 4.821329 4.102744 14 H 3.363965 2.185583 2.765673 4.102818 4.821340 15 O 3.051879 3.051877 3.869967 4.488089 4.488050 16 O 3.793971 3.794108 5.034600 5.997886 5.997776 17 S 2.531321 2.531383 3.729622 4.593812 4.593754 18 H 2.920536 2.177654 3.266636 4.512870 4.907112 19 H 2.177651 2.920530 4.265012 4.907065 4.512835 6 7 8 9 10 6 C 0.000000 7 C 2.574446 0.000000 8 C 3.715579 2.538299 0.000000 9 H 3.915693 4.567645 2.857057 0.000000 10 H 3.417783 5.326250 4.697469 2.487126 0.000000 11 H 2.158571 4.697391 5.326265 4.314052 2.483225 12 H 1.087994 2.856909 4.567588 5.003652 4.314045 13 H 2.765559 1.099906 3.586805 5.470167 5.880889 14 H 4.542321 3.586785 1.099904 2.635751 4.814865 15 O 3.869897 2.721181 2.721085 4.388483 5.323173 16 O 5.034341 2.703800 2.704056 5.446773 6.962505 17 S 3.729486 1.813098 1.813152 4.267229 5.561317 18 H 4.265040 2.823814 1.106268 3.476727 5.412507 19 H 3.266604 1.106274 2.823781 5.039188 5.991517 11 12 13 14 15 11 H 0.000000 12 H 2.487136 0.000000 13 H 4.814760 2.635527 0.000000 14 H 5.880886 5.470080 4.591778 0.000000 15 O 5.323101 4.388356 3.053242 3.053023 0.000000 16 O 6.962327 5.446325 3.195870 3.196242 2.448238 17 S 5.561223 4.266997 2.493647 2.493679 1.445973 18 H 5.991566 5.039197 3.905252 1.743604 3.641393 19 H 5.412470 3.476675 1.743590 3.905219 3.641460 16 17 18 19 16 O 0.000000 17 S 1.442503 0.000000 18 H 2.883952 2.442234 0.000000 19 H 2.883683 2.442176 2.659260 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3589210 0.7467498 0.6798538 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6344291425 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000111 0.000000 0.000628 Rot= 1.000000 0.000000 0.000120 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.801166789229E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.13D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.37D-04 Max=6.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.73D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.01D-05 Max=4.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.45D-06 Max=8.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.74D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.19D-08 Max=2.78D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.37D-09 Max=5.84D-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 0.002052559 -0.000181573 0.005506951 2 6 0.002056463 0.000173465 0.005508332 3 6 0.000416865 0.000309321 -0.000064159 4 6 -0.001004328 -0.000063201 -0.003475227 5 6 -0.001008427 0.000067319 -0.003474639 6 6 0.000408506 -0.000311314 -0.000065515 7 6 0.001195437 -0.002933461 0.006528919 8 6 0.001199270 0.002925317 0.006531098 9 1 -0.000027578 0.000021851 -0.000139808 10 1 -0.000203127 -0.000012533 -0.000539928 11 1 -0.000203700 0.000013328 -0.000539754 12 1 -0.000028801 -0.000021995 -0.000140011 13 1 0.000050730 0.000075375 0.001319180 14 1 0.000050978 -0.000076087 0.001318972 15 8 -0.003283157 -0.000001937 -0.004910627 16 8 -0.001143654 0.000011906 -0.006440784 17 16 -0.000254472 0.000005058 -0.008184668 18 1 -0.000136663 0.001110447 0.000631026 19 1 -0.000136901 -0.001111286 0.000630644 ------------------------------------------------------------------- Cartesian Forces: Max 0.008184668 RMS 0.002490176 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 = 0.000000051 at pt 73 Maximum DWI gradient std dev = 0.004997382 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24390 NET REACTION COORDINATE UP TO THIS POINT = 5.37014 # 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 -0.695154 -0.712316 -0.545361 2 6 0 -0.695275 0.712452 -0.545191 3 6 0 -1.818017 1.414305 -0.117252 4 6 0 -2.915880 0.697836 0.384378 5 6 0 -2.915720 -0.698398 0.384272 6 6 0 -1.817706 -1.414515 -0.117515 7 6 0 0.681010 -1.274772 -0.712720 8 6 0 0.680839 1.275129 -0.712361 9 1 0 -1.825424 2.502248 -0.115143 10 1 0 -3.766869 1.240959 0.794237 11 1 0 -3.766569 -1.241789 0.794064 12 1 0 -1.824848 -2.502461 -0.115611 13 1 0 0.793259 -2.295732 -0.317164 14 1 0 0.792942 2.295969 -0.316455 15 8 0 1.352169 0.000008 1.578014 16 8 0 3.011026 0.000022 -0.228549 17 16 0 1.621637 0.000092 0.157632 18 1 0 0.985905 1.355546 -1.772432 19 1 0 0.986089 -1.354811 -1.772821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424768 0.000000 3 C 2.442665 1.391502 0.000000 4 C 2.790083 2.407363 1.403661 0.000000 5 C 2.407348 2.790121 2.433104 1.396234 0.000000 6 C 1.391496 2.442693 2.828820 2.433086 1.403654 7 C 1.496059 2.423073 3.718985 4.246459 3.804216 8 C 2.423053 1.496075 2.572509 3.804273 4.246487 9 H 3.434534 2.159988 1.087971 2.166684 3.417938 10 H 3.878819 3.392356 2.158446 1.089564 2.157228 11 H 3.392343 3.878854 3.417922 2.157234 1.089563 12 H 2.159980 3.434551 3.916772 3.417929 2.166686 13 H 2.185099 3.364061 4.541267 4.817813 4.098782 14 H 3.364016 2.185094 2.762991 4.098848 4.817824 15 O 3.034413 3.034403 3.863190 4.486421 4.486387 16 O 3.787290 3.787411 5.033114 5.999236 5.999137 17 S 2.523736 2.523787 3.729179 4.596446 4.596396 18 H 2.933891 2.178544 3.256539 4.506477 4.908435 19 H 2.178540 2.933878 4.274567 4.908384 4.506445 6 7 8 9 10 6 C 0.000000 7 C 2.572427 0.000000 8 C 3.718973 2.549901 0.000000 9 H 3.916772 4.572219 2.853743 0.000000 10 H 3.417904 5.327611 4.696074 2.487374 0.000000 11 H 2.158443 4.696003 5.327630 4.314222 2.482747 12 H 1.087971 2.853609 4.572173 5.004709 4.314216 13 H 2.762887 1.100647 3.594422 5.469820 5.876918 14 H 4.541228 3.594404 1.100646 2.634183 4.810256 15 O 3.863134 2.706101 2.706000 4.384642 5.325299 16 O 5.032881 2.699721 2.699952 5.446581 6.966051 17 S 3.729062 1.807642 1.807681 4.268188 5.566059 18 H 4.274603 2.852108 1.106021 3.459061 5.402757 19 H 3.256513 1.106027 2.852076 5.052664 5.993198 11 12 13 14 15 11 H 0.000000 12 H 2.487385 0.000000 13 H 4.810162 2.633979 0.000000 14 H 5.876915 5.469743 4.591701 0.000000 15 O 5.325234 4.384536 3.028945 3.028727 0.000000 16 O 6.965890 5.446177 3.193247 3.193587 2.452647 17 S 5.565975 4.267984 2.486453 2.486473 1.445717 18 H 5.993251 5.052683 3.935321 1.743990 3.632785 19 H 5.402725 3.459020 1.743977 3.935289 3.632857 16 17 18 19 16 O 0.000000 17 S 1.442060 0.000000 18 H 2.884811 2.442655 0.000000 19 H 2.884565 2.442608 2.710357 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3678662 0.7482111 0.6793377 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7746269326 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000192 0.000000 0.000597 Rot= 1.000000 0.000000 0.000127 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.813769803806E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=3.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.31D-04 Max=6.54D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.99D-05 Max=4.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.62D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.16D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.32D-09 Max=5.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001574463 -0.000134758 0.004716310 2 6 0.001577256 0.000127712 0.004716827 3 6 0.000204181 0.000194297 0.000144871 4 6 -0.001248651 -0.000039969 -0.003349663 5 6 -0.001252240 0.000044012 -0.003349671 6 6 0.000197066 -0.000195798 0.000143436 7 6 0.000664624 -0.002704675 0.005459758 8 6 0.000666381 0.002698331 0.005460089 9 1 -0.000022228 0.000013039 -0.000079957 10 1 -0.000220739 -0.000012371 -0.000537044 11 1 -0.000221262 0.000013100 -0.000536990 12 1 -0.000023320 -0.000013141 -0.000080177 13 1 -0.000007537 0.000066818 0.001092928 14 1 -0.000007435 -0.000067390 0.001092651 15 8 -0.002130058 -0.000002200 -0.003655570 16 8 -0.000563728 0.000011130 -0.006221230 17 16 0.001103065 0.000002538 -0.006132440 18 1 -0.000144873 0.000941812 0.000558039 19 1 -0.000144964 -0.000942487 0.000557832 ------------------------------------------------------------------- Cartesian Forces: Max 0.006221230 RMS 0.002101120 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 = 0.000000100 at pt 70 Maximum DWI gradient std dev = 0.005754022 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24398 NET REACTION COORDINATE UP TO THIS POINT = 5.61412 # 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 -0.691837 -0.712553 -0.534754 2 6 0 -0.691952 0.712674 -0.534583 3 6 0 -1.817774 1.414700 -0.116727 4 6 0 -2.919218 0.697723 0.376385 5 6 0 -2.919066 -0.698276 0.376278 6 6 0 -1.817480 -1.414913 -0.116993 7 6 0 0.682173 -1.280685 -0.700372 8 6 0 0.682005 1.281028 -0.700014 9 1 0 -1.826060 2.502625 -0.116663 10 1 0 -3.773744 1.240753 0.778984 11 1 0 -3.773459 -1.241563 0.778811 12 1 0 -1.825513 -2.502840 -0.117136 13 1 0 0.792750 -2.295707 -0.287613 14 1 0 0.792434 2.295927 -0.286913 15 8 0 1.349442 0.000004 1.572280 16 8 0 3.010357 0.000041 -0.239608 17 16 0 1.623034 0.000093 0.152790 18 1 0 0.982343 1.380411 -1.759515 19 1 0 0.982527 -1.379693 -1.759908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425227 0.000000 3 C 2.442885 1.391014 0.000000 4 C 2.789315 2.406408 1.403707 0.000000 5 C 2.406393 2.789352 2.433222 1.396000 0.000000 6 C 1.391009 2.442913 2.829614 2.433204 1.403701 7 C 1.496031 2.426764 3.722295 4.247767 3.803590 8 C 2.426752 1.496046 2.570407 3.803642 4.247796 9 H 3.434914 2.159810 1.087956 2.166970 3.418101 10 H 3.878075 3.391426 2.158327 1.089579 2.156961 11 H 3.391415 3.878109 3.417957 2.156967 1.089579 12 H 2.159803 3.434931 3.917548 3.418093 2.166971 13 H 2.184366 3.363880 4.539952 4.814584 4.095133 14 H 3.363843 2.184361 2.760201 4.095189 4.814593 15 O 3.018965 3.018950 3.858156 4.487587 4.487558 16 O 3.781686 3.781792 5.032615 6.002172 6.002085 17 S 2.517779 2.517819 3.730001 4.600949 4.600906 18 H 2.946765 2.179357 3.246627 4.500034 4.909536 19 H 2.179352 2.946745 4.283733 4.909483 4.500005 6 7 8 9 10 6 C 0.000000 7 C 2.570333 0.000000 8 C 3.722290 2.561713 0.000000 9 H 3.917547 4.576612 2.850086 0.000000 10 H 3.417939 5.329291 4.694972 2.487564 0.000000 11 H 2.158326 4.694909 5.329311 4.314299 2.482316 12 H 1.087956 2.849968 4.576577 5.005464 4.314293 13 H 2.760110 1.101303 3.602135 5.469129 5.873419 14 H 4.539919 3.602119 1.101302 2.632151 4.806195 15 O 3.858112 2.692649 2.692548 4.381718 5.330649 16 O 5.032409 2.696851 2.697058 5.446923 6.971437 17 S 3.729901 1.803745 1.803775 4.269838 5.572842 18 H 4.283775 2.879812 1.105722 3.441723 5.392945 19 H 3.246606 1.105727 2.879780 5.065650 5.994567 11 12 13 14 15 11 H 0.000000 12 H 2.487576 0.000000 13 H 4.806115 2.631970 0.000000 14 H 5.873413 5.469062 4.591634 0.000000 15 O 5.330591 4.381632 3.006559 3.006346 0.000000 16 O 6.971293 5.446564 3.192264 3.192572 2.457962 17 S 5.572768 4.269662 2.480731 2.480744 1.445615 18 H 5.994623 5.065679 3.964377 1.744360 3.625071 19 H 5.392919 3.441693 1.744348 3.964346 3.625144 16 17 18 19 16 O 0.000000 17 S 1.441750 0.000000 18 H 2.885893 2.443905 0.000000 19 H 2.885667 2.443865 2.760105 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3761345 0.7491435 0.6784555 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8703674201 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000255 0.000000 0.000566 Rot= 1.000000 0.000000 0.000133 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.824569559720E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=3.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.26D-04 Max=6.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.98D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.49D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.13D-08 Max=2.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.28D-09 Max=5.37D-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 0.001147527 -0.000100542 0.004029115 2 6 0.001149441 0.000094539 0.004029046 3 6 -0.000001135 0.000102605 0.000274016 4 6 -0.001460779 -0.000025825 -0.003215049 5 6 -0.001463836 0.000029653 -0.003215565 6 6 -0.000007001 -0.000103663 0.000272634 7 6 0.000359978 -0.002261678 0.004629100 8 6 0.000360586 0.002256373 0.004628284 9 1 -0.000020506 0.000006671 -0.000028900 10 1 -0.000229132 -0.000011248 -0.000523087 11 1 -0.000229596 0.000011905 -0.000523147 12 1 -0.000021442 -0.000006739 -0.000029111 13 1 -0.000029225 0.000069265 0.000898483 14 1 -0.000029192 -0.000069729 0.000898144 15 8 -0.000880007 -0.000002423 -0.002649564 16 8 -0.000219480 0.000010213 -0.005860539 17 16 0.001856626 0.000001226 -0.004596772 18 1 -0.000141407 0.000770399 0.000491492 19 1 -0.000141418 -0.000771002 0.000491421 ------------------------------------------------------------------- Cartesian Forces: Max 0.005860539 RMS 0.001798259 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 = 0.000000103 at pt 35 Maximum DWI gradient std dev = 0.006335535 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24396 NET REACTION COORDINATE UP TO THIS POINT = 5.85808 # 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 -0.689102 -0.712747 -0.524240 2 6 0 -0.689213 0.712852 -0.524070 3 6 0 -1.818036 1.414945 -0.115860 4 6 0 -2.923606 0.697623 0.367513 5 6 0 -2.923462 -0.698165 0.367404 6 6 0 -1.817757 -1.415160 -0.116130 7 6 0 0.682846 -1.286216 -0.688191 8 6 0 0.682679 1.286546 -0.687836 9 1 0 -1.826793 2.502859 -0.116950 10 1 0 -3.781973 1.240599 0.761960 11 1 0 -3.781702 -1.241389 0.761783 12 1 0 -1.826275 -2.503077 -0.117430 13 1 0 0.791754 -2.295400 -0.259440 14 1 0 0.791438 2.295604 -0.258752 15 8 0 1.348926 -0.000001 1.567563 16 8 0 3.010128 0.000062 -0.251573 17 16 0 1.625225 0.000094 0.148609 18 1 0 0.978381 1.403695 -1.746519 19 1 0 0.978565 -1.402996 -1.746915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425600 0.000000 3 C 2.443018 1.390615 0.000000 4 C 2.788795 2.405757 1.403740 0.000000 5 C 2.405745 2.788829 2.433258 1.395788 0.000000 6 C 1.390611 2.443044 2.830105 2.433242 1.403735 7 C 1.495991 2.430176 3.725351 4.249309 3.803360 8 C 2.430169 1.496005 2.568505 3.803405 4.249337 9 H 3.435164 2.159620 1.087951 2.167161 3.418164 10 H 3.877592 3.390804 2.158243 1.089589 2.156738 11 H 3.390795 3.877624 3.417946 2.156744 1.089588 12 H 2.159615 3.435181 3.918030 3.418155 2.167162 13 H 2.183539 3.363462 4.538532 4.811981 4.092301 14 H 3.363430 2.183535 2.757778 4.092348 4.811987 15 O 3.006195 3.006177 3.855598 4.492364 4.492340 16 O 3.777135 3.777228 5.033039 6.006585 6.006509 17 S 2.513360 2.513393 3.731996 4.607204 4.607168 18 H 2.958681 2.180026 3.237147 4.493682 4.910282 19 H 2.180020 2.958656 4.292098 4.910228 4.493656 6 7 8 9 10 6 C 0.000000 7 C 2.568442 0.000000 8 C 3.725352 2.572762 0.000000 9 H 3.918030 4.580578 2.846538 0.000000 10 H 3.417929 5.331260 4.694373 2.487672 0.000000 11 H 2.158242 4.694318 5.331281 4.314307 2.481988 12 H 1.087951 2.846437 4.580552 5.005936 4.314301 13 H 2.757700 1.101880 3.609121 5.468124 5.870735 14 H 4.538503 3.609106 1.101880 2.630247 4.803226 15 O 3.855565 2.680753 2.680656 4.380306 5.339870 16 O 5.032859 2.694696 2.694881 5.447745 6.978454 17 S 3.731910 1.800807 1.800831 4.272093 5.581473 18 H 4.292144 2.905687 1.105429 3.425297 5.383311 19 H 3.237132 1.105433 2.905655 5.077649 5.995478 11 12 13 14 15 11 H 0.000000 12 H 2.487684 0.000000 13 H 4.803159 2.630090 0.000000 14 H 5.870727 5.468065 4.591004 0.000000 15 O 5.339820 4.380239 2.986174 2.985971 0.000000 16 O 6.978327 5.447430 3.192239 3.192515 2.463503 17 S 5.581409 4.271942 2.475978 2.475986 1.445605 18 H 5.995535 5.077685 3.991182 1.744678 3.618122 19 H 5.383291 3.425277 1.744668 3.991151 3.618194 16 17 18 19 16 O 0.000000 17 S 1.441563 0.000000 18 H 2.886702 2.445406 0.000000 19 H 2.886497 2.445371 2.806690 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3840659 0.7495089 0.6772217 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9264569124 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000305 0.000000 0.000528 Rot= 1.000000 0.000000 0.000138 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.833893498033E-01 A.U. after 14 cycles NFock= 13 Conv=0.18D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.23D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.97D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.33D-08 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.10D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.26D-09 Max=5.18D-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 0.000787559 -0.000075884 0.003460567 2 6 0.000788843 0.000070841 0.003460169 3 6 -0.000186340 0.000035970 0.000335639 4 6 -0.001616390 -0.000016436 -0.003079290 5 6 -0.001618951 0.000019953 -0.003080154 6 6 -0.000191090 -0.000036679 0.000334394 7 6 0.000169039 -0.001782858 0.003958176 8 6 0.000169085 0.001778239 0.003956706 9 1 -0.000022698 0.000002202 0.000007835 10 1 -0.000229964 -0.000010122 -0.000503271 11 1 -0.000230365 0.000010692 -0.000503416 12 1 -0.000023478 -0.000002247 0.000007648 13 1 -0.000033826 0.000071282 0.000734478 14 1 -0.000033814 -0.000071647 0.000734091 15 8 0.000347695 -0.000002550 -0.001826800 16 8 -0.000040386 0.000009214 -0.005438570 17 16 0.002230177 0.000000604 -0.003415716 18 1 -0.000132559 0.000613130 0.000428740 19 1 -0.000132535 -0.000613705 0.000428775 ------------------------------------------------------------------- Cartesian Forces: Max 0.005438570 RMS 0.001567002 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000089 at pt 46 Maximum DWI gradient std dev = 0.006616555 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24391 NET REACTION COORDINATE UP TO THIS POINT = 6.10199 # 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 -0.687018 -0.712901 -0.513892 2 6 0 -0.687125 0.712992 -0.513724 3 6 0 -1.818873 1.415057 -0.114771 4 6 0 -2.929009 0.697530 0.357836 5 6 0 -2.928873 -0.698062 0.357724 6 6 0 -1.818608 -1.415275 -0.115044 7 6 0 0.683107 -1.291082 -0.676269 8 6 0 0.682940 1.291398 -0.675919 9 1 0 -1.827755 2.502975 -0.116180 10 1 0 -3.791400 1.240504 0.743421 11 1 0 -3.791144 -1.241275 0.743238 12 1 0 -1.827265 -2.503194 -0.116667 13 1 0 0.790562 -2.294733 -0.233122 14 1 0 0.790246 2.294923 -0.232450 15 8 0 1.351162 -0.000007 1.563981 16 8 0 3.010165 0.000083 -0.264190 17 16 0 1.628017 0.000095 0.145100 18 1 0 0.974131 1.424695 -1.733680 19 1 0 0.974317 -1.424017 -1.734074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425893 0.000000 3 C 2.443072 1.390292 0.000000 4 C 2.788504 2.405390 1.403783 0.000000 5 C 2.405379 2.788535 2.433234 1.395592 0.000000 6 C 1.390289 2.443096 2.830332 2.433219 1.403778 7 C 1.495962 2.433160 3.728052 4.251039 3.803579 8 C 2.433157 1.495974 2.566953 3.803618 4.251066 9 H 3.435305 2.159425 1.087955 2.167275 3.418140 10 H 3.877347 3.390458 2.158200 1.089594 2.156561 11 H 3.390450 3.877376 3.417914 2.156566 1.089593 12 H 2.159421 3.435320 3.918261 3.418133 2.167277 13 H 2.182720 3.362842 4.537147 4.810206 4.090556 14 H 3.362815 2.182715 2.755996 4.090594 4.810209 15 O 2.996657 2.996638 3.856130 4.501246 4.501226 16 O 3.773574 3.773654 5.034291 6.012250 6.012184 17 S 2.510383 2.510409 3.735064 4.614993 4.614962 18 H 2.969279 2.180502 3.228286 4.487506 4.910551 19 H 2.180496 2.969251 4.299348 4.910500 4.487485 6 7 8 9 10 6 C 0.000000 7 C 2.566899 0.000000 8 C 3.728056 2.582480 0.000000 9 H 3.918261 4.583994 2.843381 0.000000 10 H 3.417899 5.333447 4.694341 2.487699 0.000000 11 H 2.158200 4.694295 5.333467 4.314267 2.481778 12 H 1.087955 2.843296 4.583974 5.006169 4.314262 13 H 2.755931 1.102380 3.614968 5.466925 5.869064 14 H 4.537121 3.614953 1.102380 2.628827 4.801625 15 O 3.856105 2.670560 2.670469 4.381025 5.353329 16 O 5.034136 2.692975 2.693138 5.449023 6.986789 17 S 3.734992 1.798510 1.798530 4.274932 5.591662 18 H 4.299396 2.928867 1.105178 3.410214 5.374034 19 H 3.228275 1.105182 2.928835 5.088267 5.995808 11 12 13 14 15 11 H 0.000000 12 H 2.487710 0.000000 13 H 4.801571 2.628694 0.000000 14 H 5.869054 5.466872 4.589656 0.000000 15 O 5.353286 4.380972 2.968101 2.967911 0.000000 16 O 6.986679 5.448751 3.192771 3.193015 2.468704 17 S 5.591608 4.274804 2.471967 2.471971 1.445639 18 H 5.995863 5.088307 4.014912 1.744936 3.611994 19 H 5.374020 3.410203 1.744926 4.014881 3.612061 16 17 18 19 16 O 0.000000 17 S 1.441475 0.000000 18 H 2.886928 2.446807 0.000000 19 H 2.886745 2.446776 2.848713 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3917305 0.7492973 0.6756659 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9453834752 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000345 0.000000 0.000476 Rot= 1.000000 0.000000 0.000141 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.842067409641E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.67D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.20D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.61D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.13D-08 Max=1.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.08D-08 Max=2.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.23D-09 Max=5.02D-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 0.000498382 -0.000057444 0.003007632 2 6 0.000499251 0.000053250 0.003007098 3 6 -0.000343255 -0.000007656 0.000344124 4 6 -0.001708406 -0.000009453 -0.002945944 5 6 -0.001710530 0.000012588 -0.002946982 6 6 -0.000347067 0.000007195 0.000343045 7 6 0.000034714 -0.001356777 0.003414407 8 6 0.000034527 0.001352707 0.003412611 9 1 -0.000027864 -0.000000884 0.000029334 10 1 -0.000225189 -0.000009344 -0.000480995 11 1 -0.000225525 0.000009840 -0.000481187 12 1 -0.000028503 0.000000852 0.000029177 13 1 -0.000032391 0.000068522 0.000600505 14 1 -0.000032378 -0.000068798 0.000600091 15 8 0.001452129 -0.000002551 -0.001158319 16 8 0.000030238 0.000008183 -0.005019046 17 16 0.002376407 0.000000325 -0.002495991 18 1 -0.000122289 0.000479725 0.000370162 19 1 -0.000122253 -0.000480280 0.000370277 ------------------------------------------------------------------- Cartesian Forces: Max 0.005019046 RMS 0.001400730 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 = 0.000000069 at pt 46 Maximum DWI gradient std dev = 0.006481328 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24387 NET REACTION COORDINATE UP TO THIS POINT = 6.34587 # 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 -0.685598 -0.713018 -0.503797 2 6 0 -0.685702 0.713095 -0.503631 3 6 0 -1.820297 1.415071 -0.113605 4 6 0 -2.935256 0.697446 0.347527 5 6 0 -2.935126 -0.697968 0.347411 6 6 0 -1.820043 -1.415289 -0.113882 7 6 0 0.682990 -1.295163 -0.664746 8 6 0 0.682822 1.295465 -0.664403 9 1 0 -1.829065 2.503000 -0.114701 10 1 0 -3.801733 1.240461 0.723781 11 1 0 -3.801491 -1.241213 0.723590 12 1 0 -1.828599 -2.503221 -0.115194 13 1 0 0.789300 -2.293764 -0.209044 14 1 0 0.788984 2.293940 -0.208390 15 8 0 1.356365 -0.000014 1.561596 16 8 0 3.010309 0.000103 -0.277178 17 16 0 1.631223 0.000095 0.142277 18 1 0 0.969690 1.443005 -1.721256 19 1 0 0.969878 -1.442349 -1.721646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426113 0.000000 3 C 2.443062 1.390034 0.000000 4 C 2.788391 2.405245 1.403838 0.000000 5 C 2.405236 2.788418 2.433169 1.395414 0.000000 6 C 1.390031 2.443083 2.830360 2.433156 1.403834 7 C 1.495937 2.435647 3.730357 4.252868 3.804191 8 C 2.435646 1.495949 2.565792 3.804224 4.252892 9 H 3.435358 2.159237 1.087965 2.167334 3.418057 10 H 3.877284 3.390325 2.158193 1.089594 2.156425 11 H 3.390319 3.877309 3.417875 2.156429 1.089593 12 H 2.159234 3.435372 3.918301 3.418051 2.167336 13 H 2.181962 3.362085 4.535918 4.809306 4.089934 14 H 3.362061 2.181958 2.754949 4.089963 4.809306 15 O 2.990624 2.990606 3.860044 4.514246 4.514230 16 O 3.770892 3.770960 5.036233 6.018828 6.018772 17 S 2.508705 2.508726 3.739066 4.623976 4.623950 18 H 2.978358 2.180758 3.220147 4.481554 4.910268 19 H 2.180752 2.978329 4.305313 4.910221 4.481535 6 7 8 9 10 6 C 0.000000 7 C 2.565747 0.000000 8 C 3.730362 2.590628 0.000000 9 H 3.918300 4.586830 2.840756 0.000000 10 H 3.417862 5.335741 4.694818 2.487665 0.000000 11 H 2.158193 4.694780 5.335759 4.314201 2.481673 12 H 1.087966 2.840685 4.586816 5.006221 4.314196 13 H 2.754895 1.102801 3.619565 5.465682 5.868432 14 H 4.535895 3.619552 1.102801 2.628054 4.801401 15 O 3.860026 2.662224 2.662141 4.384292 5.370911 16 O 5.036101 2.691531 2.691673 5.450728 6.996022 17 S 3.739006 1.796698 1.796714 4.278337 5.603005 18 H 4.305358 2.948893 1.104988 3.396710 5.365232 19 H 3.220139 1.104992 2.948862 5.097267 5.995486 11 12 13 14 15 11 H 0.000000 12 H 2.487675 0.000000 13 H 4.801357 2.627942 0.000000 14 H 5.868420 5.465637 4.587704 0.000000 15 O 5.370875 4.384252 2.952628 2.952456 0.000000 16 O 6.995929 5.450496 3.193642 3.193854 2.473180 17 S 5.602959 4.278230 2.468613 2.468615 1.445687 18 H 5.995537 5.097308 4.035191 1.745138 3.606790 19 H 5.365221 3.396706 1.745130 4.035161 3.606851 16 17 18 19 16 O 0.000000 17 S 1.441465 0.000000 18 H 2.886426 2.447932 0.000000 19 H 2.886264 2.447904 2.885354 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3990440 0.7485470 0.6738434 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9300825243 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000377 0.000000 0.000412 Rot= 1.000000 0.000000 0.000142 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.849400423967E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.90D-08 Max=1.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.05D-08 Max=1.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.21D-09 Max=4.88D-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 0.000276207 -0.000043019 0.002655694 2 6 0.000276805 0.000039546 0.002655134 3 6 -0.000467949 -0.000032965 0.000315391 4 6 -0.001743676 -0.000003938 -0.002817144 5 6 -0.001745432 0.000006671 -0.002818220 6 6 -0.000471013 0.000032669 0.000314480 7 6 -0.000065505 -0.001014261 0.002985948 8 6 -0.000065766 0.001010691 0.002984040 9 1 -0.000034425 -0.000002891 0.000038189 10 1 -0.000216899 -0.000008843 -0.000458030 11 1 -0.000217175 0.000009272 -0.000458239 12 1 -0.000034945 0.000002866 0.000038059 13 1 -0.000029806 0.000061728 0.000495710 14 1 -0.000029785 -0.000061930 0.000495288 15 8 0.002365733 -0.000002435 -0.000634612 16 8 0.000033869 0.000007172 -0.004643978 17 16 0.002394488 0.000000192 -0.001784567 18 1 -0.000112380 0.000373710 0.000318346 19 1 -0.000112346 -0.000374236 0.000318510 ------------------------------------------------------------------- Cartesian Forces: Max 0.004643978 RMS 0.001289350 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 = 0.000000049 at pt 46 Maximum DWI gradient std dev = 0.005952306 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24390 NET REACTION COORDINATE UP TO THIS POINT = 6.58976 # 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 -0.684792 -0.713099 -0.494035 2 6 0 -0.684894 0.713164 -0.493871 3 6 0 -1.822254 1.415019 -0.112501 4 6 0 -2.942092 0.697373 0.336820 5 6 0 -2.941969 -0.697884 0.336700 6 6 0 -1.822012 -1.415238 -0.112781 7 6 0 0.682534 -1.298470 -0.653713 8 6 0 0.682366 1.298760 -0.653378 9 1 0 -1.830780 2.502965 -0.112908 10 1 0 -3.812606 1.240455 0.703529 11 1 0 -3.812376 -1.241190 0.703329 12 1 0 -1.830336 -2.503186 -0.113406 13 1 0 0.788012 -2.292592 -0.187305 14 1 0 0.787696 2.292758 -0.186671 15 8 0 1.364358 -0.000021 1.560346 16 8 0 3.010428 0.000123 -0.290287 17 16 0 1.634671 0.000095 0.140113 18 1 0 0.965152 1.458595 -1.709416 19 1 0 0.965342 -1.457962 -1.709800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426263 0.000000 3 C 2.443005 1.389831 0.000000 4 C 2.788397 2.405252 1.403902 0.000000 5 C 2.405245 2.788420 2.433084 1.395257 0.000000 6 C 1.389829 2.443023 2.830257 2.433073 1.403899 7 C 1.495907 2.437638 3.732278 4.254699 3.805081 8 C 2.437639 1.495916 2.564993 3.805109 4.254720 9 H 3.435348 2.159068 1.087980 2.167356 3.417941 10 H 3.877339 3.390337 2.158211 1.089591 2.156324 11 H 3.390331 3.877361 3.417836 2.156327 1.089590 12 H 2.159065 3.435360 3.918213 3.417935 2.167357 13 H 2.181291 3.361250 4.534916 4.809186 4.090285 14 H 3.361230 2.181287 2.754591 4.090308 4.809185 15 O 2.987972 2.987955 3.867202 4.530882 4.530869 16 O 3.768931 3.768989 5.038686 6.025937 6.025890 17 S 2.508126 2.508143 3.743815 4.633751 4.633730 18 H 2.985920 2.180796 3.212736 4.475835 4.909438 19 H 2.180790 2.985892 4.309998 4.909396 4.475819 6 7 8 9 10 6 C 0.000000 7 C 2.564955 0.000000 8 C 3.732283 2.597230 0.000000 9 H 3.918213 4.589131 2.838683 0.000000 10 H 3.417826 5.338027 4.695675 2.487595 0.000000 11 H 2.158211 4.695643 5.338043 4.314123 2.481645 12 H 1.087980 2.838625 4.589121 5.006151 4.314119 13 H 2.754547 1.103151 3.623009 5.464519 5.868704 14 H 4.534895 3.622997 1.103151 2.627936 4.802351 15 O 3.867189 2.655732 2.655658 4.390174 5.392020 16 O 5.038574 2.690262 2.690384 5.452795 7.005704 17 S 3.743766 1.795271 1.795284 4.282257 5.615047 18 H 4.310040 2.965769 1.104867 3.384787 5.356945 19 H 3.212731 1.104870 2.965741 5.104636 5.994531 11 12 13 14 15 11 H 0.000000 12 H 2.487604 0.000000 13 H 4.802316 2.627842 0.000000 14 H 5.868693 5.464480 4.585350 0.000000 15 O 5.391990 4.390143 2.939786 2.939633 0.000000 16 O 7.005625 5.452599 3.194727 3.194909 2.476770 17 S 5.615008 4.282168 2.465857 2.465858 1.445728 18 H 5.994577 5.104675 4.052111 1.745299 3.602536 19 H 5.356937 3.384787 1.745292 4.052084 3.602591 16 17 18 19 16 O 0.000000 17 S 1.441511 0.000000 18 H 2.885172 2.448721 0.000000 19 H 2.885031 2.448696 2.916557 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4059016 0.7473445 0.6718274 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8854973267 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000399 0.000000 0.000344 Rot= 1.000000 0.000000 0.000141 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.856149984013E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.67D-08 Max=1.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.02D-08 Max=1.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.19D-09 Max=4.76D-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 0.000112182 -0.000031629 0.002384765 2 6 0.000112616 0.000028749 0.002384242 3 6 -0.000560386 -0.000045738 0.000265021 4 6 -0.001736240 0.000000162 -0.002694685 5 6 -0.001737678 0.000002192 -0.002695696 6 6 -0.000562858 0.000045539 0.000264257 7 6 -0.000139681 -0.000756170 0.002660981 8 6 -0.000139935 0.000753064 0.002659100 9 1 -0.000040895 -0.000004027 0.000038487 10 1 -0.000206924 -0.000008417 -0.000435346 11 1 -0.000207147 0.000008785 -0.000435546 12 1 -0.000041316 0.000004009 0.000038382 13 1 -0.000027777 0.000053696 0.000417202 14 1 -0.000027751 -0.000053847 0.000416799 15 8 0.003064684 -0.000002231 -0.000244990 16 8 -0.000000233 0.000006209 -0.004331840 17 16 0.002346244 0.000000139 -0.001243175 18 1 -0.000103469 0.000293908 0.000275928 19 1 -0.000103437 -0.000294394 0.000276114 ------------------------------------------------------------------- Cartesian Forces: Max 0.004331840 RMS 0.001217609 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 = 0.000000033 at pt 35 Maximum DWI gradient std dev = 0.005243407 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24397 NET REACTION COORDINATE UP TO THIS POINT = 6.83373 # 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 -0.684503 -0.713148 -0.484644 2 6 0 -0.684605 0.713202 -0.484482 3 6 0 -1.824652 1.414928 -0.111557 4 6 0 -2.949267 0.697310 0.325929 5 6 0 -2.949148 -0.697812 0.325805 6 6 0 -1.824420 -1.415149 -0.111840 7 6 0 0.681796 -1.301108 -0.643166 8 6 0 0.681627 1.301386 -0.642839 9 1 0 -1.832892 2.502892 -0.111121 10 1 0 -3.823682 1.240474 0.683092 11 1 0 -3.823464 -1.241193 0.682883 12 1 0 -1.832467 -2.503114 -0.111624 13 1 0 0.786698 -2.291305 -0.167682 14 1 0 0.786384 2.291461 -0.167068 15 8 0 1.374698 -0.000027 1.560063 16 8 0 3.010426 0.000141 -0.303359 17 16 0 1.638229 0.000096 0.138532 18 1 0 0.960605 1.471779 -1.698178 19 1 0 0.960797 -1.471170 -1.698556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426350 0.000000 3 C 2.442917 1.389677 0.000000 4 C 2.788471 2.405351 1.403968 0.000000 5 C 2.405344 2.788491 2.432991 1.395122 0.000000 6 C 1.389675 2.442932 2.830077 2.432982 1.403966 7 C 1.495861 2.439196 3.733865 4.256458 3.806130 8 C 2.439198 1.495870 2.564486 3.806154 4.256476 9 H 3.435291 2.158924 1.087995 2.167356 3.417811 10 H 3.877459 3.390435 2.158245 1.089585 2.156251 11 H 3.390431 3.877478 3.417801 2.156254 1.089585 12 H 2.158921 3.435301 3.918050 3.417807 2.167357 13 H 2.180706 3.360380 4.534145 4.809667 4.091369 14 H 3.360363 2.180702 2.754796 4.091387 4.809665 15 O 2.988256 2.988241 3.877145 4.550388 4.550378 16 O 3.767512 3.767561 5.041468 6.033240 6.033201 17 S 2.508417 2.508431 3.749113 4.643958 4.643940 18 H 2.992149 2.180645 3.205973 4.470337 4.908137 19 H 2.180641 2.992123 4.313567 4.908100 4.470324 6 7 8 9 10 6 C 0.000000 7 C 2.564455 0.000000 8 C 3.733870 2.602495 0.000000 9 H 3.918049 4.590985 2.837101 0.000000 10 H 3.417792 5.340219 4.696766 2.487512 0.000000 11 H 2.158245 4.696739 5.340233 4.314045 2.481667 12 H 1.087995 2.837054 4.590978 5.006005 4.314042 13 H 2.754760 1.103439 3.625499 5.463495 5.869658 14 H 4.534126 3.625488 1.103440 2.628391 4.804170 15 O 3.877135 2.650875 2.650811 4.398419 5.415817 16 O 5.041374 2.689095 2.689199 5.455130 7.015451 17 S 3.749072 1.794143 1.794153 4.286607 5.627394 18 H 4.313605 2.979881 1.104810 3.374251 5.349145 19 H 3.205970 1.104813 2.979856 5.110559 5.993038 11 12 13 14 15 11 H 0.000000 12 H 2.487519 0.000000 13 H 4.804142 2.628313 0.000000 14 H 5.869647 5.463461 4.582767 0.000000 15 O 5.415793 4.398395 2.929300 2.929166 0.000000 16 O 7.015385 5.454966 3.195951 3.196105 2.479506 17 S 5.627362 4.286533 2.463613 2.463613 1.445752 18 H 5.993078 5.110595 4.066137 1.745431 3.599142 19 H 5.349140 3.374254 1.745425 4.066112 3.599190 16 17 18 19 16 O 0.000000 17 S 1.441593 0.000000 18 H 2.883228 2.449190 0.000000 19 H 2.883107 2.449169 2.942949 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4122554 0.7457996 0.6696913 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8179852810 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000412 0.000000 0.000281 Rot= 1.000000 0.000000 0.000139 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.862500206602E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.70D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.53D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.43D-08 Max=1.49D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.99D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.17D-09 Max=4.66D-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 -0.000004932 -0.000022637 0.002174630 2 6 -0.000004604 0.000020238 0.002174156 3 6 -0.000624060 -0.000051156 0.000205994 4 6 -0.001700352 0.000003153 -0.002580037 5 6 -0.001701527 -0.000001141 -0.002580939 6 6 -0.000626060 0.000051017 0.000205355 7 6 -0.000192496 -0.000570208 0.002422041 8 6 -0.000192720 0.000567520 0.002420282 9 1 -0.000046345 -0.000004543 0.000034040 10 1 -0.000196446 -0.000007946 -0.000413603 11 1 -0.000196627 0.000008261 -0.000413785 12 1 -0.000046688 0.000004528 0.000033953 13 1 -0.000026655 0.000046675 0.000360330 14 1 -0.000026626 -0.000046790 0.000359954 15 8 0.003563041 -0.000001971 0.000030563 16 8 -0.000053356 0.000005330 -0.004081926 17 16 0.002267797 0.000000108 -0.000838667 18 1 -0.000095686 0.000236269 0.000243737 19 1 -0.000095658 -0.000236708 0.000243922 ------------------------------------------------------------------- Cartesian Forces: Max 0.004081926 RMS 0.001169990 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 = 0.000000022 at pt 35 Maximum DWI gradient std dev = 0.004598823 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24406 NET REACTION COORDINATE UP TO THIS POINT = 7.07780 # 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 -0.684623 -0.713170 -0.475619 2 6 0 -0.684723 0.713214 -0.475459 3 6 0 -1.827386 1.414817 -0.110825 4 6 0 -2.956582 0.697257 0.315002 5 6 0 -2.956469 -0.697751 0.314874 6 6 0 -1.827161 -1.415038 -0.111110 7 6 0 0.680838 -1.303219 -0.633023 8 6 0 0.680668 1.303486 -0.632703 9 1 0 -1.835349 2.502797 -0.109541 10 1 0 -3.834721 1.240507 0.662754 11 1 0 -3.834513 -1.241213 0.662537 12 1 0 -1.834940 -2.503019 -0.110048 13 1 0 0.785345 -2.289954 -0.149758 14 1 0 0.785032 2.290102 -0.149164 15 8 0 1.386857 -0.000033 1.560530 16 8 0 3.010245 0.000157 -0.316328 17 16 0 1.641814 0.000096 0.137433 18 1 0 0.956117 1.483048 -1.687446 19 1 0 0.956311 -1.482460 -1.687817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426384 0.000000 3 C 2.442808 1.389562 0.000000 4 C 2.788581 2.405499 1.404032 0.000000 5 C 2.405494 2.788598 2.432898 1.395009 0.000000 6 C 1.389561 2.442821 2.829856 2.432890 1.404029 7 C 1.495800 2.440407 3.735184 4.258108 3.807243 8 C 2.440409 1.495807 2.564193 3.807262 4.258123 9 H 3.435204 2.158805 1.088009 2.167343 3.417682 10 H 3.877611 3.390583 2.158287 1.089578 2.156199 11 H 3.390580 3.877627 3.417768 2.156202 1.089578 12 H 2.158803 3.435212 3.917844 3.417678 2.167344 13 H 2.180192 3.359494 4.533565 4.810556 4.092940 14 H 3.359479 2.180189 2.755417 4.092955 4.810554 15 O 2.990902 2.990889 3.889292 4.571982 4.571974 16 O 3.766465 3.766506 5.044420 6.040493 6.040461 17 S 2.509361 2.509373 3.754786 4.654333 4.654318 18 H 2.997320 2.180347 3.199731 4.465029 4.906475 19 H 2.180343 2.997297 4.316258 4.906443 4.465018 6 7 8 9 10 6 C 0.000000 7 C 2.564168 0.000000 8 C 3.735189 2.606705 0.000000 9 H 3.917844 4.592492 2.835909 0.000000 10 H 3.417760 5.342271 4.697969 2.487430 0.000000 11 H 2.158287 4.697947 5.342283 4.313973 2.481720 12 H 1.088010 2.835870 4.592486 5.005816 4.313971 13 H 2.755387 1.103681 3.627258 5.462610 5.871060 14 H 4.533549 3.627249 1.103681 2.629297 4.806556 15 O 3.889284 2.647343 2.647288 4.408617 5.441491 16 O 5.044343 2.687977 2.688065 5.457632 7.025001 17 S 3.754753 1.793239 1.793248 4.291290 5.639772 18 H 4.316292 2.991801 1.104807 3.364811 5.341760 19 H 3.199729 1.104809 2.991779 5.115329 5.991137 11 12 13 14 15 11 H 0.000000 12 H 2.487436 0.000000 13 H 4.806533 2.629233 0.000000 14 H 5.871050 5.462581 4.580056 0.000000 15 O 5.441472 4.408599 2.920725 2.920610 0.000000 16 O 7.024947 5.457496 3.197270 3.197400 2.481529 17 S 5.639746 4.291229 2.461777 2.461776 1.445755 18 H 5.991172 5.115361 4.077890 1.745543 3.596445 19 H 5.341755 3.364814 1.745538 4.077868 3.596486 16 17 18 19 16 O 0.000000 17 S 1.441701 0.000000 18 H 2.880690 2.449390 0.000000 19 H 2.880587 2.449372 2.965508 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4181208 0.7440169 0.6674933 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7338342426 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000418 0.000000 0.000232 Rot= 1.000000 0.000000 0.000136 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.868566199546E-01 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.62D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.91D-07 Max=5.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.20D-08 Max=1.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.95D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.14D-09 Max=4.57D-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 -0.000086475 -0.000015661 0.002008468 2 6 -0.000086215 0.000013650 0.002008057 3 6 -0.000664068 -0.000052839 0.000146982 4 6 -0.001647196 0.000005289 -0.002473872 5 6 -0.001648152 -0.000003572 -0.002474652 6 6 -0.000665691 0.000052735 0.000146453 7 6 -0.000228431 -0.000440244 0.002249167 8 6 -0.000228619 0.000437924 0.002247576 9 1 -0.000050423 -0.000004691 0.000027564 10 1 -0.000186012 -0.000007433 -0.000393265 11 1 -0.000186158 0.000007702 -0.000393422 12 1 -0.000050703 0.000004679 0.000027493 13 1 -0.000026304 0.000041505 0.000320027 14 1 -0.000026275 -0.000041597 0.000319689 15 8 0.003895279 -0.000001692 0.000216383 16 8 -0.000114612 0.000004542 -0.003883421 17 16 0.002177849 0.000000093 -0.000540712 18 1 -0.000088910 0.000195828 0.000220655 19 1 -0.000088885 -0.000196217 0.000220828 ------------------------------------------------------------------- Cartesian Forces: Max 0.003895279 RMS 0.001134955 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 = 0.000000014 at pt 47 Maximum DWI gradient std dev = 0.004127296 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24413 NET REACTION COORDINATE UP TO THIS POINT = 7.32193 # 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 -0.685050 -0.713169 -0.466925 2 6 0 -0.685149 0.713206 -0.466766 3 6 0 -1.830363 1.414695 -0.110318 4 6 0 -2.963909 0.697214 0.304120 5 6 0 -2.963800 -0.697701 0.303989 6 6 0 -1.830145 -1.414917 -0.110606 7 6 0 0.679716 -1.304940 -0.623173 8 6 0 0.679545 1.305198 -0.622860 9 1 0 -1.838082 2.502689 -0.108264 10 1 0 -3.845579 1.240549 0.642662 11 1 0 -3.845378 -1.241242 0.642437 12 1 0 -1.837686 -2.502913 -0.108774 13 1 0 0.783937 -2.288559 -0.133073 14 1 0 0.783625 2.288701 -0.132496 15 8 0 1.400365 -0.000039 1.561543 16 8 0 3.009854 0.000171 -0.329187 17 16 0 1.645376 0.000096 0.136715 18 1 0 0.951729 1.492907 -1.677072 19 1 0 0.951924 -1.492338 -1.677437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426375 0.000000 3 C 2.442687 1.389481 0.000000 4 C 2.788708 2.405675 1.404089 0.000000 5 C 2.405670 2.788722 2.432807 1.394916 0.000000 6 C 1.389480 2.442697 2.829612 2.432800 1.404087 7 C 1.495724 2.441358 3.736299 4.259636 3.808355 8 C 2.441360 1.495730 2.564045 3.808371 4.259649 9 H 3.435094 2.158710 1.088023 2.167323 3.417557 10 H 3.877776 3.390759 2.158334 1.089571 2.156166 11 H 3.390756 3.877789 3.417738 2.156168 1.089571 12 H 2.158709 3.435101 3.917615 3.417553 2.167324 13 H 2.179732 3.358594 4.533120 4.811687 4.094799 14 H 3.358582 2.179729 2.756322 4.094811 4.811685 15 O 2.995361 2.995350 3.903100 4.595015 4.595009 16 O 3.765652 3.765686 5.047423 6.047544 6.047518 17 S 2.510779 2.510789 3.760702 4.664709 4.664697 18 H 3.001711 2.179941 3.193880 4.459873 4.904562 19 H 2.179937 3.001691 4.318312 4.904534 4.459864 6 7 8 9 10 6 C 0.000000 7 C 2.564024 0.000000 8 C 3.736304 2.610138 0.000000 9 H 3.917615 4.593744 2.835002 0.000000 10 H 3.417732 5.344170 4.699199 2.487355 0.000000 11 H 2.158334 4.699181 5.344180 4.313909 2.481791 12 H 1.088023 2.834970 4.593739 5.005602 4.313907 13 H 2.756298 1.103887 3.628481 5.461837 5.872716 14 H 4.533106 3.628473 1.103887 2.630537 4.809265 15 O 3.903095 2.644822 2.644776 4.420343 5.468393 16 O 5.047359 2.686873 2.686946 5.460209 7.034201 17 S 3.760674 1.792498 1.792505 4.296215 5.652017 18 H 4.318341 3.002106 1.104845 3.356168 5.334699 19 H 3.193878 1.104847 3.002087 5.119246 5.988954 11 12 13 14 15 11 H 0.000000 12 H 2.487360 0.000000 13 H 4.809246 2.630484 0.000000 14 H 5.872707 5.461812 4.577260 0.000000 15 O 5.468378 4.420329 2.913594 2.913497 0.000000 16 O 7.034157 5.460096 3.198664 3.198773 2.483005 17 S 5.651996 4.296166 2.460245 2.460244 1.445740 18 H 5.988984 5.119274 4.087979 1.745641 3.594271 19 H 5.334696 3.356172 1.745637 4.087960 3.594307 16 17 18 19 16 O 0.000000 17 S 1.441826 0.000000 18 H 2.877661 2.449378 0.000000 19 H 2.877574 2.449363 2.985244 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4235484 0.7420808 0.6652737 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6382929008 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000419 0.000000 0.000197 Rot= 1.000000 0.000000 0.000133 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.874413362462E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.38D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.90D-07 Max=5.82D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.97D-08 Max=1.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.92D-08 Max=2.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.12D-09 Max=4.49D-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 -0.000142108 -0.000010332 0.001873764 2 6 -0.000141906 0.000008636 0.001873412 3 6 -0.000685698 -0.000052856 0.000092751 4 6 -0.001584373 0.000006836 -0.002376094 5 6 -0.001585148 -0.000005372 -0.002376751 6 6 -0.000687021 0.000052771 0.000092316 7 6 -0.000251675 -0.000351190 0.002124101 8 6 -0.000251830 0.000349188 0.002122703 9 1 -0.000053139 -0.000004661 0.000020679 10 1 -0.000175832 -0.000006928 -0.000374546 11 1 -0.000175950 0.000007159 -0.000374679 12 1 -0.000053366 0.000004652 0.000020622 13 1 -0.000026469 0.000038089 0.000291798 14 1 -0.000026441 -0.000038167 0.000291500 15 8 0.004099956 -0.000001418 0.000335367 16 8 -0.000178213 0.000003852 -0.003723075 17 16 0.002085085 0.000000082 -0.000323338 18 1 -0.000082947 0.000167992 0.000204657 19 1 -0.000082924 -0.000168333 0.000204812 ------------------------------------------------------------------- Cartesian Forces: Max 0.004099956 RMS 0.001105636 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 = 0.000000010 at pt 71 Maximum DWI gradient std dev = 0.003821185 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24418 NET REACTION COORDINATE UP TO THIS POINT = 7.56610 # 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 -0.685702 -0.713151 -0.458516 2 6 0 -0.685800 0.713180 -0.458359 3 6 0 -1.833508 1.414567 -0.110029 4 6 0 -2.971169 0.697180 0.293317 5 6 0 -2.971062 -0.697661 0.293184 6 6 0 -1.833295 -1.414789 -0.110318 7 6 0 0.678474 -1.306387 -0.613510 8 6 0 0.678302 1.306636 -0.613203 9 1 0 -1.841025 2.502574 -0.107315 10 1 0 -3.856180 1.240595 0.622870 11 1 0 -3.855986 -1.241277 0.622638 12 1 0 -1.840641 -2.502798 -0.107828 13 1 0 0.782461 -2.287126 -0.117221 14 1 0 0.782151 2.287261 -0.116661 15 8 0 1.414850 -0.000043 1.562931 16 8 0 3.009234 0.000183 -0.341960 17 16 0 1.648891 0.000096 0.136289 18 1 0 0.947462 1.501788 -1.666911 19 1 0 0.947659 -1.501237 -1.667270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426331 0.000000 3 C 2.442557 1.389428 0.000000 4 C 2.788843 2.405864 1.404139 0.000000 5 C 2.405860 2.788855 2.432718 1.394841 0.000000 6 C 1.389427 2.442566 2.829356 2.432713 1.404137 7 C 1.495636 2.442123 3.737263 4.261045 3.809429 8 C 2.442125 1.495641 2.563986 3.809442 4.261056 9 H 3.434968 2.158636 1.088036 2.167298 3.417439 10 H 3.877944 3.390949 2.158381 1.089564 2.156145 11 H 3.390946 3.877956 3.417708 2.156147 1.089564 12 H 2.158634 3.434973 3.917372 3.417436 2.167299 13 H 2.179308 3.357678 4.532756 4.812937 4.096800 14 H 3.357667 2.179305 2.757410 4.096810 4.812935 15 O 3.001182 3.001172 3.918131 4.619004 4.618999 16 O 3.764968 3.764996 5.050389 6.054305 6.054283 17 S 2.512536 2.512544 3.766763 4.674990 4.674981 18 H 3.005561 2.179460 3.188304 4.454835 4.902487 19 H 2.179457 3.005544 4.319931 4.902463 4.454827 6 7 8 9 10 6 C 0.000000 7 C 2.563969 0.000000 8 C 3.737267 2.613023 0.000000 9 H 3.917372 4.594811 2.834290 0.000000 10 H 3.417703 5.345918 4.700401 2.487290 0.000000 11 H 2.158382 4.700386 5.345927 4.313853 2.481873 12 H 1.088036 2.834264 4.594808 5.005372 4.313851 13 H 2.757390 1.104067 3.629321 5.461136 5.874483 14 H 4.532745 3.629313 1.104068 2.632014 4.812124 15 O 3.918127 2.643044 2.643005 4.433231 5.496059 16 O 5.050336 2.685761 2.685822 5.462786 7.042971 17 S 3.766740 1.791872 1.791878 4.301308 5.664045 18 H 4.319955 3.011288 1.104913 3.348070 5.327879 19 H 3.188303 1.104915 3.011272 5.122570 5.986589 11 12 13 14 15 11 H 0.000000 12 H 2.487294 0.000000 13 H 4.812108 2.631970 0.000000 14 H 5.874476 5.461115 4.574387 0.000000 15 O 5.496047 4.433220 2.907503 2.907421 0.000000 16 O 7.042935 5.462694 3.200126 3.200216 2.484084 17 S 5.664028 4.301267 2.458933 2.458932 1.445712 18 H 5.986615 5.122594 4.096905 1.745730 3.592469 19 H 5.327876 3.348074 1.745727 4.096889 3.592499 16 17 18 19 16 O 0.000000 17 S 1.441963 0.000000 18 H 2.874234 2.449207 0.000000 19 H 2.874161 2.449194 3.003025 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4285989 0.7400531 0.6630586 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5353397944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000416 0.000000 0.000174 Rot= 1.000000 0.000000 0.000131 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.880077104084E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.19D-04 Max=6.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.34D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.89D-07 Max=5.66D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.74D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.89D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.09D-09 Max=4.42D-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 -0.000179300 -0.000006317 0.001761713 2 6 -0.000179134 0.000004875 0.001761413 3 6 -0.000693547 -0.000052214 0.000045317 4 6 -0.001516763 0.000007969 -0.002286078 5 6 -0.001517388 -0.000006717 -0.002286624 6 6 -0.000694622 0.000052141 0.000044961 7 6 -0.000265744 -0.000290872 0.002032194 8 6 -0.000265873 0.000289145 0.002030990 9 1 -0.000054670 -0.000004559 0.000014223 10 1 -0.000165984 -0.000006469 -0.000357453 11 1 -0.000166079 0.000006665 -0.000357564 12 1 -0.000054854 0.000004552 0.000014176 13 1 -0.000026906 0.000036016 0.000272059 14 1 -0.000026881 -0.000036083 0.000271802 15 8 0.004210967 -0.000001162 0.000406190 16 8 -0.000241122 0.000003251 -0.003589243 17 16 0.001993151 0.000000076 -0.000165663 18 1 -0.000077635 0.000149064 0.000193726 19 1 -0.000077614 -0.000149360 0.000193859 ------------------------------------------------------------------- Cartesian Forces: Max 0.004210967 RMS 0.001078537 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 = 0.000000008 at pt 72 Maximum DWI gradient std dev = 0.003634454 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 7.81031 # 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 -0.686519 -0.713118 -0.450349 2 6 0 -0.686616 0.713141 -0.450193 3 6 0 -1.836764 1.414435 -0.109937 4 6 0 -2.978315 0.697153 0.282604 5 6 0 -2.978211 -0.697628 0.282468 6 6 0 -1.836556 -1.414657 -0.110228 7 6 0 0.677145 -1.307646 -0.603946 8 6 0 0.676973 1.307888 -0.603645 9 1 0 -1.844120 2.502454 -0.106682 10 1 0 -3.866492 1.240644 0.603378 11 1 0 -3.866304 -1.241317 0.603141 12 1 0 -1.843746 -2.502678 -0.107198 13 1 0 0.780912 -2.285649 -0.101883 14 1 0 0.780603 2.285779 -0.101336 15 8 0 1.430039 -0.000047 1.564565 16 8 0 3.008380 0.000194 -0.354672 17 16 0 1.652346 0.000096 0.136086 18 1 0 0.943323 1.510030 -1.656842 19 1 0 0.943522 -1.509494 -1.657195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426259 0.000000 3 C 2.442422 1.389398 0.000000 4 C 2.788981 2.406061 1.404180 0.000000 5 C 2.406058 2.788991 2.432631 1.394780 0.000000 6 C 1.389397 2.442430 2.829092 2.432626 1.404179 7 C 1.495538 2.442758 3.738116 4.262344 3.810444 8 C 2.442759 1.495542 2.563976 3.810455 4.262353 9 H 3.434829 2.158577 1.088049 2.167269 3.417327 10 H 3.878113 3.391147 2.158429 1.089558 2.156136 11 H 3.391145 3.878122 3.417679 2.156138 1.089558 12 H 2.158576 3.434834 3.917120 3.417325 2.167270 13 H 2.178906 3.356739 4.532429 4.814221 4.098846 14 H 3.356731 2.178904 2.758609 4.098854 4.814219 15 O 3.008017 3.008009 3.934047 4.643609 4.643605 16 O 3.764339 3.764361 5.053256 6.060725 6.060708 17 S 2.514531 2.514538 3.772900 4.685123 4.685116 18 H 3.009053 2.178931 3.182914 4.449884 4.900318 19 H 2.178928 3.009039 4.321269 4.900298 4.449878 6 7 8 9 10 6 C 0.000000 7 C 2.563962 0.000000 8 C 3.738119 2.615534 0.000000 9 H 3.917120 4.595749 2.833702 0.000000 10 H 3.417674 5.347528 4.701542 2.487235 0.000000 11 H 2.158429 4.701530 5.347535 4.313802 2.481961 12 H 1.088049 2.833681 4.595747 5.005132 4.313801 13 H 2.758593 1.104230 3.629886 5.460471 5.876265 14 H 4.532420 3.629880 1.104231 2.633656 4.815020 15 O 3.934044 2.641800 2.641768 4.446987 5.524169 16 O 5.053213 2.684630 2.684681 5.465305 7.051272 17 S 3.772881 1.791327 1.791332 4.306507 5.675817 18 H 4.321289 3.019725 1.105002 3.340321 5.321230 19 H 3.182913 1.105004 3.019712 5.125502 5.984120 11 12 13 14 15 11 H 0.000000 12 H 2.487238 0.000000 13 H 4.815007 2.633620 0.000000 14 H 5.876260 5.460454 4.571428 0.000000 15 O 5.524159 4.446979 2.902136 2.902068 0.000000 16 O 7.051243 5.465230 3.201655 3.201730 2.484881 17 S 5.675803 4.306474 2.457775 2.457774 1.445674 18 H 5.984141 5.125522 4.105052 1.745813 3.590918 19 H 5.321227 3.340324 1.745810 4.105039 3.590943 16 17 18 19 16 O 0.000000 17 S 1.442107 0.000000 18 H 2.870490 2.448919 0.000000 19 H 2.870429 2.448908 3.019525 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4333287 0.7379773 0.6608638 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4278459969 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000412 0.000000 0.000160 Rot= 1.000000 0.000000 0.000129 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.885576448488E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.21D-04 Max=6.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.30D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=5.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.52D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.86D-08 Max=2.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.07D-09 Max=4.35D-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 -0.000203532 -0.000003319 0.001666246 2 6 -0.000203398 0.000002088 0.001665996 3 6 -0.000691340 -0.000051349 0.000005134 4 6 -0.001447365 0.000008845 -0.002202934 5 6 -0.001447871 -0.000007775 -0.002203383 6 6 -0.000692211 0.000051284 0.000004847 7 6 -0.000273276 -0.000250298 0.001962550 8 6 -0.000273384 0.000248804 0.001961530 9 1 -0.000055241 -0.000004443 0.000008539 10 1 -0.000156522 -0.000006067 -0.000341886 11 1 -0.000156598 0.000006236 -0.000341976 12 1 -0.000055391 0.000004437 0.000008501 13 1 -0.000027458 0.000034901 0.000258113 14 1 -0.000027436 -0.000034962 0.000257894 15 8 0.004254963 -0.000000932 0.000442957 16 8 -0.000301842 0.000002733 -0.003473007 17 16 0.001903576 0.000000072 -0.000051733 18 1 -0.000072847 0.000136239 0.000186250 19 1 -0.000072827 -0.000136494 0.000186362 ------------------------------------------------------------------- Cartesian Forces: Max 0.004254963 RMS 0.001052092 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 = 0.000000006 at pt 73 Maximum DWI gradient std dev = 0.003530862 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 8.05452 # 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 -0.687455 -0.713074 -0.442382 2 6 0 -0.687552 0.713092 -0.442227 3 6 0 -1.840090 1.414300 -0.110021 4 6 0 -2.985325 0.697131 0.271974 5 6 0 -2.985223 -0.697601 0.271836 6 6 0 -1.839885 -1.414522 -0.110313 7 6 0 0.675754 -1.308782 -0.594415 8 6 0 0.675581 1.309017 -0.594118 9 1 0 -1.847320 2.502330 -0.106337 10 1 0 -3.876504 1.240694 0.584163 11 1 0 -3.876320 -1.241358 0.583921 12 1 0 -1.846954 -2.502554 -0.106855 13 1 0 0.779285 -2.284122 -0.086822 14 1 0 0.778977 2.284248 -0.086287 15 8 0 1.445735 -0.000050 1.566348 16 8 0 3.007287 0.000203 -0.367348 17 16 0 1.655736 0.000096 0.136051 18 1 0 0.939314 1.517879 -1.646772 19 1 0 0.939514 -1.517357 -1.647121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426166 0.000000 3 C 2.442284 1.389387 0.000000 4 C 2.789120 2.406262 1.404213 0.000000 5 C 2.406260 2.789128 2.432544 1.394733 0.000000 6 C 1.389386 2.442290 2.828822 2.432541 1.404212 7 C 1.495433 2.443304 3.738887 4.263544 3.811388 8 C 2.443305 1.495436 2.563987 3.811397 4.263552 9 H 3.434682 2.158531 1.088060 2.167237 3.417221 10 H 3.878278 3.391350 2.158475 1.089552 2.156136 11 H 3.391349 3.878286 3.417647 2.156137 1.089552 12 H 2.158531 3.434686 3.916861 3.417219 2.167237 13 H 2.178518 3.355773 4.532106 4.815484 4.100878 14 H 3.355766 2.178516 2.759870 4.100885 4.815483 15 O 3.015609 3.015603 3.950600 4.668592 4.668589 16 O 3.763710 3.763729 5.055981 6.066781 6.066767 17 S 2.516692 2.516698 3.779063 4.695080 4.695074 18 H 3.012322 2.178372 3.177643 4.444997 4.898102 19 H 2.178369 3.012310 4.322439 4.898086 4.444992 6 7 8 9 10 6 C 0.000000 7 C 2.563976 0.000000 8 C 3.738890 2.617799 0.000000 9 H 3.916861 4.596596 2.833189 0.000000 10 H 3.417644 5.349012 4.702605 2.487187 0.000000 11 H 2.158475 4.702595 5.349018 4.313757 2.482053 12 H 1.088060 2.833171 4.596594 5.004884 4.313756 13 H 2.759856 1.104381 3.630255 5.459813 5.878003 14 H 4.532098 3.630249 1.104381 2.635412 4.817884 15 O 3.950598 2.640936 2.640910 4.461389 5.552510 16 O 5.055946 2.683477 2.683518 5.467722 7.059092 17 S 3.779049 1.790840 1.790844 4.311766 5.687317 18 H 4.322456 3.027694 1.105106 3.332779 5.314697 19 H 3.177643 1.105108 3.027683 5.128191 5.981597 11 12 13 14 15 11 H 0.000000 12 H 2.487190 0.000000 13 H 4.817874 2.635383 0.000000 14 H 5.877999 5.459799 4.568370 0.000000 15 O 5.552502 4.461382 2.897259 2.897203 0.000000 16 O 7.059068 5.467660 3.203253 3.203314 2.485483 17 S 5.687306 4.311740 2.456724 2.456723 1.445631 18 H 5.981615 5.128208 4.112696 1.745893 3.589528 19 H 5.314695 3.332782 1.745891 4.112684 3.589549 16 17 18 19 16 O 0.000000 17 S 1.442256 0.000000 18 H 2.866493 2.448547 0.000000 19 H 2.866443 2.448539 3.035236 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4377852 0.7358835 0.6586992 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3178377817 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000407 0.000000 0.000154 Rot= 1.000000 0.000000 0.000128 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.890921957428E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.25D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=5.34D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.40D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.82D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.04D-09 Max=4.28D-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 -0.000218690 -0.000001108 0.001583169 2 6 -0.000218581 0.000000052 0.001582961 3 6 -0.000681912 -0.000050425 -0.000028191 4 6 -0.001378063 0.000009531 -0.002125736 5 6 -0.001378468 -0.000008612 -0.002126102 6 6 -0.000682616 0.000050365 -0.000028419 7 6 -0.000276231 -0.000222996 0.001907423 8 6 -0.000276323 0.000221701 0.001906572 9 1 -0.000055066 -0.000004330 0.000003732 10 1 -0.000147464 -0.000005728 -0.000327666 11 1 -0.000147525 0.000005873 -0.000327739 12 1 -0.000055187 0.000004325 0.000003701 13 1 -0.000028005 0.000034437 0.000248019 14 1 -0.000027985 -0.000034492 0.000247834 15 8 0.004251735 -0.000000731 0.000455952 16 8 -0.000359495 0.000002289 -0.003368099 17 16 0.001816875 0.000000069 0.000030398 18 1 -0.000068510 0.000127516 0.000181050 19 1 -0.000068492 -0.000127735 0.000181142 ------------------------------------------------------------------- Cartesian Forces: Max 0.004251735 RMS 0.001025705 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 = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003484222 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 8.29874 # 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 -0.688478 -0.713021 -0.434583 2 6 0 -0.688574 0.713034 -0.434430 3 6 0 -1.843452 1.414162 -0.110258 4 6 0 -2.992184 0.697115 0.261419 5 6 0 -2.992084 -0.697581 0.261280 6 6 0 -1.843251 -1.414385 -0.110551 7 6 0 0.674317 -1.309839 -0.584869 8 6 0 0.674144 1.310067 -0.584576 9 1 0 -1.850588 2.502203 -0.106244 10 1 0 -3.886219 1.240745 0.565194 11 1 0 -3.886039 -1.241402 0.564949 12 1 0 -1.850228 -2.502428 -0.106764 13 1 0 0.777582 -2.282538 -0.071872 14 1 0 0.777275 2.282659 -0.071348 15 8 0 1.461798 -0.000052 1.568207 16 8 0 3.005955 0.000211 -0.380003 17 16 0 1.659059 0.000097 0.136145 18 1 0 0.935428 1.525509 -1.636635 19 1 0 0.935630 -1.524999 -1.636980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426055 0.000000 3 C 2.442143 1.389392 0.000000 4 C 2.789259 2.406465 1.404238 0.000000 5 C 2.406463 2.789265 2.432458 1.394696 0.000000 6 C 1.389392 2.442148 2.828547 2.432455 1.404237 7 C 1.495321 2.443792 3.739599 4.264656 3.812259 8 C 2.443793 1.495324 2.564001 3.812266 4.264662 9 H 3.434527 2.158496 1.088072 2.167201 3.417119 10 H 3.878441 3.391557 2.158519 1.089547 2.156142 11 H 3.391555 3.878447 3.417614 2.156143 1.089547 12 H 2.158496 3.434530 3.916597 3.417118 2.167201 13 H 2.178135 3.354775 4.531764 4.816695 4.102860 14 H 3.354769 2.178134 2.761162 4.102865 4.816694 15 O 3.023769 3.023764 3.967609 4.693792 4.693790 16 O 3.763046 3.763061 5.058535 6.072460 6.072449 17 S 2.518967 2.518971 3.785219 4.704847 4.704842 18 H 3.015463 2.177797 3.172444 4.440156 4.895871 19 H 2.177795 3.015453 4.323522 4.895858 4.440151 6 7 8 9 10 6 C 0.000000 7 C 2.563992 0.000000 8 C 3.739601 2.619906 0.000000 9 H 3.916597 4.597378 2.832712 0.000000 10 H 3.417611 5.350384 4.703582 2.487147 0.000000 11 H 2.158519 4.703574 5.350389 4.313715 2.482147 12 H 1.088072 2.832698 4.597377 5.004631 4.313714 13 H 2.761151 1.104524 3.630479 5.459140 5.879661 14 H 4.531758 3.630475 1.104524 2.637249 4.820679 15 O 3.967608 2.640342 2.640320 4.476267 5.580940 16 O 5.058507 2.682301 2.682335 5.470002 7.066427 17 S 3.785207 1.790393 1.790397 4.317049 5.698543 18 H 4.323536 3.035389 1.105221 3.325344 5.308241 19 H 3.172444 1.105222 3.035380 5.130742 5.979058 11 12 13 14 15 11 H 0.000000 12 H 2.487149 0.000000 13 H 4.820671 2.637225 0.000000 14 H 5.879658 5.459128 4.565197 0.000000 15 O 5.580935 4.476262 2.892707 2.892661 0.000000 16 O 7.066408 5.469952 3.204924 3.204973 2.485950 17 S 5.698535 4.317027 2.455747 2.455746 1.445584 18 H 5.979072 5.130756 4.120027 1.745971 3.588233 19 H 5.308239 3.325347 1.745969 4.120017 3.588250 16 17 18 19 16 O 0.000000 17 S 1.442408 0.000000 18 H 2.862297 2.448117 0.000000 19 H 2.862256 2.448109 3.050508 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4420062 0.7337917 0.6565707 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2067308463 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000401 0.000000 0.000153 Rot= 1.000000 0.000000 0.000127 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.896119932044E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.24D-04 Max=6.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.20D-06 Max=8.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=5.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.37D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.79D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.01D-09 Max=4.21D-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 -0.000227510 0.000000490 0.001509541 2 6 -0.000227425 -0.000001401 0.001509371 3 6 -0.000667398 -0.000049496 -0.000055397 4 6 -0.001309980 0.000010066 -0.002053589 5 6 -0.001310302 -0.000009277 -0.002053887 6 6 -0.000667965 0.000049441 -0.000055574 7 6 -0.000275995 -0.000204482 0.001861481 8 6 -0.000276073 0.000203355 0.001860782 9 1 -0.000054332 -0.000004225 -0.000000233 10 1 -0.000138819 -0.000005445 -0.000314613 11 1 -0.000138868 0.000005571 -0.000314673 12 1 -0.000054430 0.000004220 -0.000000257 13 1 -0.000028479 0.000034409 0.000240413 14 1 -0.000028462 -0.000034461 0.000240258 15 8 0.004215554 -0.000000557 0.000452519 16 8 -0.000413640 0.000001914 -0.003270279 17 16 0.001733245 0.000000064 0.000089440 18 1 -0.000064569 0.000121486 0.000177311 19 1 -0.000064551 -0.000121673 0.000177385 ------------------------------------------------------------------- Cartesian Forces: Max 0.004215554 RMS 0.000999224 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 = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003478708 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 8.54297 # 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 -0.689564 -0.712961 -0.426926 2 6 0 -0.689661 0.712969 -0.426773 3 6 0 -1.846829 1.414023 -0.110626 4 6 0 -2.998887 0.697103 0.250928 5 6 0 -2.998788 -0.697565 0.250787 6 6 0 -1.846631 -1.414246 -0.110920 7 6 0 0.672847 -1.310847 -0.575278 8 6 0 0.672673 1.311070 -0.574988 9 1 0 -1.853893 2.502074 -0.106370 10 1 0 -3.895643 1.240796 0.546438 11 1 0 -3.895466 -1.241446 0.546189 12 1 0 -1.853539 -2.502299 -0.106891 13 1 0 0.775807 -2.280890 -0.056921 14 1 0 0.775501 2.281007 -0.056406 15 8 0 1.478127 -0.000054 1.570092 16 8 0 3.004386 0.000218 -0.392648 17 16 0 1.662314 0.000097 0.136337 18 1 0 0.931658 1.533039 -1.626387 19 1 0 0.931861 -1.532540 -1.626728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425930 0.000000 3 C 2.442001 1.389411 0.000000 4 C 2.789397 2.406669 1.404255 0.000000 5 C 2.406667 2.789402 2.432372 1.394668 0.000000 6 C 1.389411 2.442005 2.828269 2.432369 1.404254 7 C 1.495205 2.444240 3.740265 4.265689 3.813057 8 C 2.444241 1.495208 2.564005 3.813062 4.265694 9 H 3.434366 2.158470 1.088082 2.167162 3.417021 10 H 3.878601 3.391764 2.158560 1.089542 2.156154 11 H 3.391763 3.878606 3.417577 2.156155 1.089541 12 H 2.158469 3.434369 3.916329 3.417020 2.167163 13 H 2.177755 3.353741 4.531389 4.817834 4.104774 14 H 3.353736 2.177754 2.762465 4.104778 4.817833 15 O 3.032359 3.032355 3.984942 4.719097 4.719095 16 O 3.762322 3.762334 5.060896 6.077756 6.077747 17 S 2.521318 2.521322 3.791340 4.714418 4.714414 18 H 3.018540 2.177214 3.167284 4.435345 4.893647 19 H 2.177213 3.018532 4.324571 4.893636 4.435341 6 7 8 9 10 6 C 0.000000 7 C 2.563998 0.000000 8 C 3.740267 2.621917 0.000000 9 H 3.916329 4.598114 2.832249 0.000000 10 H 3.417575 5.351657 4.704471 2.487111 0.000000 11 H 2.158560 4.704465 5.351661 4.313675 2.482242 12 H 1.088082 2.832237 4.598113 5.004373 4.313675 13 H 2.762456 1.104662 3.630593 5.458435 5.881221 14 H 4.531384 3.630590 1.104663 2.639144 4.823385 15 O 3.984941 2.639936 2.639919 4.491495 5.609366 16 O 5.060873 2.681104 2.681131 5.472122 7.073282 17 S 3.791331 1.789976 1.789979 4.322327 5.709501 18 H 4.324583 3.042942 1.105342 3.317948 5.301831 19 H 3.167283 1.105343 3.042935 5.133228 5.976524 11 12 13 14 15 11 H 0.000000 12 H 2.487113 0.000000 13 H 4.823378 2.639124 0.000000 14 H 5.881218 5.458426 4.561897 0.000000 15 O 5.609362 4.491492 2.888362 2.888325 0.000000 16 O 7.073267 5.472082 3.206670 3.206710 2.486325 17 S 5.709494 4.322310 2.454821 2.454820 1.445537 18 H 5.976536 5.133239 4.127174 1.746047 3.586987 19 H 5.301830 3.317950 1.746046 4.127166 3.587001 16 17 18 19 16 O 0.000000 17 S 1.442561 0.000000 18 H 2.857945 2.447645 0.000000 19 H 2.857912 2.447639 3.065579 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4460217 0.7317158 0.6544820 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0955098787 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000394 0.000000 0.000155 Rot= 1.000000 0.000000 0.000126 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.901174544113E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.25D-04 Max=6.73D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.14D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.33D-08 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.75D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.99D-09 Max=4.15D-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 -0.000231903 0.000001631 0.001443261 2 6 -0.000231834 -0.000002420 0.001443120 3 6 -0.000649407 -0.000048577 -0.000077321 4 6 -0.001243763 0.000010501 -0.001985708 5 6 -0.001244019 -0.000009818 -0.001985946 6 6 -0.000649861 0.000048524 -0.000077462 7 6 -0.000273540 -0.000191690 0.001821139 8 6 -0.000273607 0.000190706 0.001820571 9 1 -0.000053190 -0.000004128 -0.000003441 10 1 -0.000130583 -0.000005212 -0.000302553 11 1 -0.000130621 0.000005322 -0.000302601 12 1 -0.000053269 0.000004124 -0.000003460 13 1 -0.000028846 0.000034671 0.000234362 14 1 -0.000028831 -0.000034720 0.000234234 15 8 0.004156545 -0.000000410 0.000437857 16 8 -0.000464068 0.000001595 -0.003176793 17 16 0.001652731 0.000000063 0.000131719 18 1 -0.000060977 0.000117179 0.000174482 19 1 -0.000060960 -0.000117340 0.000174540 ------------------------------------------------------------------- Cartesian Forces: Max 0.004156545 RMS 0.000972670 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 = 0.000000005 at pt 74 Maximum DWI gradient std dev = 0.003504613 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 8.78719 # 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 -0.690697 -0.712895 -0.419387 2 6 0 -0.690793 0.712899 -0.419235 3 6 0 -1.850202 1.413882 -0.111109 4 6 0 -3.005431 0.697094 0.240490 5 6 0 -3.005334 -0.697553 0.240348 6 6 0 -1.850006 -1.414106 -0.111403 7 6 0 0.671352 -1.311827 -0.565621 8 6 0 0.671178 1.312045 -0.565334 9 1 0 -1.857214 2.501944 -0.106681 10 1 0 -3.904787 1.240847 0.527864 11 1 0 -3.904613 -1.241490 0.527613 12 1 0 -1.856864 -2.502169 -0.107203 13 1 0 0.773964 -2.279173 -0.041893 14 1 0 0.773658 2.279286 -0.041386 15 8 0 1.494653 -0.000056 1.571962 16 8 0 3.002581 0.000224 -0.405287 17 16 0 1.665502 0.000097 0.136604 18 1 0 0.927997 1.540549 -1.615996 19 1 0 0.928201 -1.540060 -1.616335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425795 0.000000 3 C 2.441858 1.389442 0.000000 4 C 2.789534 2.406872 1.404265 0.000000 5 C 2.406871 2.789538 2.432285 1.394647 0.000000 6 C 1.389441 2.441861 2.827988 2.432283 1.404265 7 C 1.495086 2.444665 3.740897 4.266652 3.813783 8 C 2.444665 1.495088 2.563992 3.813788 4.266656 9 H 3.434201 2.158450 1.088093 2.167121 3.416927 10 H 3.878758 3.391973 2.158598 1.089537 2.156171 11 H 3.391972 3.878762 3.417538 2.156172 1.089537 12 H 2.158449 3.434203 3.916059 3.416926 2.167121 13 H 2.177374 3.352670 4.530970 4.818893 4.106613 14 H 3.352666 2.177373 2.763771 4.106617 4.818893 15 O 3.041277 3.041274 4.002500 4.744428 4.744427 16 O 3.761521 3.761531 5.063050 6.082669 6.082662 17 S 2.523719 2.523722 3.797410 4.723792 4.723789 18 H 3.021598 2.176631 3.162139 4.430555 4.891442 19 H 2.176630 3.021592 4.325622 4.891434 4.430552 6 7 8 9 10 6 C 0.000000 7 C 2.563986 0.000000 8 C 3.740898 2.623872 0.000000 9 H 3.916059 4.598817 2.831782 0.000000 10 H 3.417537 5.352840 4.705275 2.487080 0.000000 11 H 2.158598 4.705269 5.352844 4.313637 2.482337 12 H 1.088093 2.831773 4.598816 5.004113 4.313637 13 H 2.763764 1.104798 3.630620 5.457689 5.882675 14 H 4.530966 3.630617 1.104798 2.641085 4.825997 15 O 4.002500 2.639665 2.639650 4.506979 5.637724 16 O 5.063032 2.679890 2.679912 5.474064 7.079664 17 S 3.797403 1.789580 1.789582 4.327580 5.720197 18 H 4.325631 3.050443 1.105469 3.310545 5.295447 19 H 3.162139 1.105469 3.050437 5.135697 5.974011 11 12 13 14 15 11 H 0.000000 12 H 2.487082 0.000000 13 H 4.825992 2.641069 0.000000 14 H 5.882673 5.457682 4.558458 0.000000 15 O 5.637721 4.506976 2.884145 2.884116 0.000000 16 O 7.079652 5.474032 3.208495 3.208527 2.486636 17 S 5.720192 4.327567 2.453929 2.453929 1.445490 18 H 5.974020 5.135706 4.134223 1.746124 3.585755 19 H 5.295446 3.310547 1.746123 4.134217 3.585766 16 17 18 19 16 O 0.000000 17 S 1.442715 0.000000 18 H 2.853474 2.447144 0.000000 19 H 2.853448 2.447139 3.080609 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4498549 0.7296649 0.6524351 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9848575767 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000388 0.000000 0.000160 Rot= 1.000000 0.000000 0.000125 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.906088893453E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.27D-04 Max=6.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.91D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.09D-06 Max=8.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=4.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.30D-08 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.71D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.96D-09 Max=4.08D-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 -0.000233209 0.000002409 0.001382790 2 6 -0.000233153 -0.000003095 0.001382677 3 6 -0.000629090 -0.000047667 -0.000094794 4 6 -0.001179769 0.000010845 -0.001921407 5 6 -0.001179970 -0.000010253 -0.001921594 6 6 -0.000629451 0.000047617 -0.000094901 7 6 -0.000269548 -0.000182552 0.001784047 8 6 -0.000269606 0.000181688 0.001783589 9 1 -0.000051759 -0.000004038 -0.000006001 10 1 -0.000122743 -0.000005019 -0.000291334 11 1 -0.000122774 0.000005115 -0.000291371 12 1 -0.000051821 0.000004034 -0.000006016 13 1 -0.000029090 0.000035120 0.000229242 14 1 -0.000029077 -0.000035168 0.000229137 15 8 0.004081837 -0.000000287 0.000415622 16 8 -0.000510716 0.000001327 -0.003085910 17 16 0.001575308 0.000000061 0.000161791 18 1 -0.000057693 0.000113942 0.000172194 19 1 -0.000057676 -0.000114079 0.000172238 ------------------------------------------------------------------- Cartesian Forces: Max 0.004081837 RMS 0.000946126 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003553527 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 9.03142 # 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 -0.691865 -0.712825 -0.411949 2 6 0 -0.691961 0.712826 -0.411798 3 6 0 -1.853560 1.413741 -0.111689 4 6 0 -3.011818 0.697089 0.230096 5 6 0 -3.011722 -0.697545 0.229952 6 6 0 -1.853365 -1.413964 -0.111984 7 6 0 0.669840 -1.312792 -0.555885 8 6 0 0.669665 1.313006 -0.555601 9 1 0 -1.860532 2.501812 -0.107150 10 1 0 -3.913660 1.240896 0.509445 11 1 0 -3.913488 -1.241535 0.509192 12 1 0 -1.860186 -2.502038 -0.107673 13 1 0 0.772058 -2.277381 -0.026742 14 1 0 0.771753 2.277490 -0.026241 15 8 0 1.511324 -0.000057 1.573790 16 8 0 3.000542 0.000229 -0.417922 17 16 0 1.668623 0.000097 0.136930 18 1 0 0.924435 1.548091 -1.605445 19 1 0 0.924641 -1.547611 -1.605783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425650 0.000000 3 C 2.441715 1.389482 0.000000 4 C 2.789671 2.407076 1.404268 0.000000 5 C 2.407075 2.789674 2.432198 1.394634 0.000000 6 C 1.389481 2.441717 2.827705 2.432196 1.404268 7 C 1.494964 2.445074 3.741502 4.267551 3.814442 8 C 2.445075 1.494965 2.563956 3.814446 4.267555 9 H 3.434032 2.158435 1.088103 2.167076 3.416835 10 H 3.878912 3.392181 2.158633 1.089532 2.156192 11 H 3.392180 3.878915 3.417497 2.156192 1.089532 12 H 2.158435 3.434034 3.915786 3.416834 2.167077 13 H 2.176991 3.351560 4.530503 4.819871 4.108377 14 H 3.351556 2.176990 2.765074 4.108380 4.819871 15 O 3.050450 3.050447 4.020213 4.769732 4.769732 16 O 3.760632 3.760640 5.064988 6.087202 6.087196 17 S 2.526149 2.526151 3.803415 4.732970 4.732968 18 H 3.024666 2.176052 3.156995 4.425778 4.889264 19 H 2.176051 3.024661 4.326698 4.889257 4.425776 6 7 8 9 10 6 C 0.000000 7 C 2.563952 0.000000 8 C 3.741503 2.625797 0.000000 9 H 3.915786 4.599495 2.831302 0.000000 10 H 3.417495 5.353945 4.705996 2.487053 0.000000 11 H 2.158633 4.705992 5.353947 4.313601 2.482431 12 H 1.088103 2.831295 4.599494 5.003850 4.313600 13 H 2.765068 1.104931 3.630571 5.456893 5.884023 14 H 4.530500 3.630569 1.104931 2.643065 4.828518 15 O 4.020212 2.639486 2.639475 4.522646 5.665973 16 O 5.064974 2.678663 2.678680 5.475815 7.085581 17 S 3.803410 1.789200 1.789202 4.332792 5.730640 18 H 4.326705 3.057948 1.105598 3.303107 5.289074 19 H 3.156994 1.105598 3.057944 5.138182 5.971525 11 12 13 14 15 11 H 0.000000 12 H 2.487054 0.000000 13 H 4.828513 2.643053 0.000000 14 H 5.884021 5.456887 4.554870 0.000000 15 O 5.665971 4.522644 2.880004 2.879980 0.000000 16 O 7.085572 5.475790 3.210400 3.210426 2.486904 17 S 5.730636 4.332782 2.453063 2.453063 1.445445 18 H 5.971533 5.138189 4.141227 1.746201 3.584514 19 H 5.289073 3.303109 1.746200 4.141222 3.584523 16 17 18 19 16 O 0.000000 17 S 1.442869 0.000000 18 H 2.848914 2.446625 0.000000 19 H 2.848892 2.446621 3.095702 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4535242 0.7276449 0.6504309 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8752458979 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000381 0.000000 0.000166 Rot= 1.000000 0.000000 0.000125 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.910865531775E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.29D-04 Max=6.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.03D-06 Max=8.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=4.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.26D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.67D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.93D-09 Max=4.01D-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 -0.000232360 0.000002902 0.001326992 2 6 -0.000232315 -0.000003503 0.001326900 3 6 -0.000607290 -0.000046765 -0.000108565 4 6 -0.001118161 0.000011112 -0.001860112 5 6 -0.001118317 -0.000010595 -0.001860260 6 6 -0.000607575 0.000046719 -0.000108644 7 6 -0.000264492 -0.000175696 0.001748689 8 6 -0.000264543 0.000174932 0.001748328 9 1 -0.000050129 -0.000003954 -0.000008017 10 1 -0.000115282 -0.000004860 -0.000280820 11 1 -0.000115305 0.000004944 -0.000280849 12 1 -0.000050179 0.000003950 -0.000008028 13 1 -0.000029212 0.000035687 0.000224645 14 1 -0.000029201 -0.000035734 0.000224559 15 8 0.003996419 -0.000000186 0.000388387 16 8 -0.000553624 0.000001104 -0.002996593 17 16 0.001500911 0.000000059 0.000182943 18 1 -0.000054681 0.000111341 0.000170207 19 1 -0.000054665 -0.000111459 0.000170239 ------------------------------------------------------------------- Cartesian Forces: Max 0.003996419 RMS 0.000919679 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003624772 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 9.27565 # 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 -0.693059 -0.712751 -0.404599 2 6 0 -0.693154 0.712748 -0.404447 3 6 0 -1.856892 1.413598 -0.112354 4 6 0 -3.018049 0.697086 0.219737 5 6 0 -3.017954 -0.697539 0.219593 6 6 0 -1.856699 -1.413822 -0.112650 7 6 0 0.668313 -1.313750 -0.546064 8 6 0 0.668139 1.313960 -0.545781 9 1 0 -1.863836 2.501680 -0.107752 10 1 0 -3.922272 1.240946 0.491158 11 1 0 -3.922102 -1.241579 0.490903 12 1 0 -1.863492 -2.501906 -0.108276 13 1 0 0.770095 -2.275510 -0.011438 14 1 0 0.769791 2.275615 -0.010943 15 8 0 1.528103 -0.000057 1.575555 16 8 0 2.998273 0.000233 -0.430552 17 16 0 1.671678 0.000097 0.137302 18 1 0 0.920966 1.555699 -1.594723 19 1 0 0.921173 -1.555225 -1.595059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425499 0.000000 3 C 2.441572 1.389530 0.000000 4 C 2.789806 2.407278 1.404265 0.000000 5 C 2.407277 2.789808 2.432110 1.394626 0.000000 6 C 1.389530 2.441574 2.827421 2.432108 1.404265 7 C 1.494840 2.445475 3.742084 4.268394 3.815038 8 C 2.445475 1.494841 2.563897 3.815041 4.268397 9 H 3.433861 2.158425 1.088114 2.167030 3.416745 10 H 3.879063 3.392390 2.158665 1.089528 2.156215 11 H 3.392389 3.879066 3.417452 2.156215 1.089528 12 H 2.158425 3.433862 3.915512 3.416745 2.167030 13 H 2.176605 3.350409 4.529985 4.820768 4.110071 14 H 3.350407 2.176605 2.766373 4.110073 4.820768 15 O 3.059820 3.059818 4.038025 4.794971 4.794971 16 O 3.759648 3.759654 5.066703 6.091356 6.091352 17 S 2.528594 2.528595 3.809346 4.741954 4.741953 18 H 3.027760 2.175478 3.151841 4.421009 4.887117 19 H 2.175477 3.027756 4.327813 4.887112 4.421007 6 7 8 9 10 6 C 0.000000 7 C 2.563893 0.000000 8 C 3.742086 2.627711 0.000000 9 H 3.915512 4.600153 2.830803 0.000000 10 H 3.417451 5.354977 4.706639 2.487028 0.000000 11 H 2.158665 4.706636 5.354980 4.313564 2.482525 12 H 1.088114 2.830797 4.600152 5.003586 4.313564 13 H 2.766368 1.105064 3.630456 5.456044 5.885268 14 H 4.529982 3.630454 1.105064 2.645083 4.830953 15 O 4.038025 2.639374 2.639365 4.538442 5.694084 16 O 5.066692 2.677426 2.677439 5.477366 7.091042 17 S 3.809342 1.788833 1.788835 4.337952 5.740836 18 H 4.327819 3.065494 1.105729 3.295616 5.282701 19 H 3.151841 1.105729 3.065491 5.140703 5.969073 11 12 13 14 15 11 H 0.000000 12 H 2.487029 0.000000 13 H 4.830949 2.645073 0.000000 14 H 5.885267 5.456039 4.551126 0.000000 15 O 5.694083 4.538441 2.875901 2.875883 0.000000 16 O 7.091034 5.477347 3.212389 3.212409 2.487140 17 S 5.740833 4.337944 2.452216 2.452216 1.445402 18 H 5.969079 5.140709 4.148218 1.746279 3.583246 19 H 5.282700 3.295616 1.746279 4.148214 3.583253 16 17 18 19 16 O 0.000000 17 S 1.443022 0.000000 18 H 2.844287 2.446093 0.000000 19 H 2.844270 2.446090 3.110924 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4570443 0.7256597 0.6484700 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7670001284 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000374 0.000000 0.000173 Rot= 1.000000 0.000000 0.000125 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.915506722260E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.30D-04 Max=6.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.98D-06 Max=8.54D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=4.55D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.23D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 13 RMS=1.63D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.90D-09 Max=3.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000229992 0.000003187 0.001274995 2 6 -0.000229961 -0.000003715 0.001274919 3 6 -0.000584631 -0.000045871 -0.000119281 4 6 -0.001058974 0.000011329 -0.001801356 5 6 -0.001059093 -0.000010875 -0.001801471 6 6 -0.000584856 0.000045828 -0.000119340 7 6 -0.000258706 -0.000170216 0.001714136 8 6 -0.000258750 0.000169537 0.001713855 9 1 -0.000048369 -0.000003873 -0.000009585 10 1 -0.000108177 -0.000004727 -0.000270900 11 1 -0.000108195 0.000004801 -0.000270923 12 1 -0.000048407 0.000003870 -0.000009592 13 1 -0.000029218 0.000036322 0.000220308 14 1 -0.000029208 -0.000036368 0.000220239 15 8 0.003903782 -0.000000103 0.000357966 16 8 -0.000592889 0.000000918 -0.002908258 17 16 0.001429441 0.000000059 0.000197533 18 1 -0.000051907 0.000109095 0.000168366 19 1 -0.000051892 -0.000109196 0.000168389 ------------------------------------------------------------------- Cartesian Forces: Max 0.003903782 RMS 0.000893406 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003713467 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 9.51988 # 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 -0.694272 -0.712673 -0.397324 2 6 0 -0.694367 0.712668 -0.397173 3 6 0 -1.860190 1.413456 -0.113093 4 6 0 -3.024126 0.697086 0.209408 5 6 0 -3.024031 -0.697536 0.209264 6 6 0 -1.859999 -1.413680 -0.113389 7 6 0 0.666777 -1.314708 -0.536153 8 6 0 0.666603 1.314914 -0.535872 9 1 0 -1.867113 2.501548 -0.108468 10 1 0 -3.930633 1.240994 0.472984 11 1 0 -3.930463 -1.241623 0.472728 12 1 0 -1.866772 -2.501774 -0.108991 13 1 0 0.768080 -2.273557 0.004034 14 1 0 0.767776 2.273659 0.004525 15 8 0 1.544962 -0.000058 1.577240 16 8 0 2.995776 0.000237 -0.443174 17 16 0 1.674669 0.000097 0.137710 18 1 0 0.917582 1.563390 -1.583822 19 1 0 0.917790 -1.562923 -1.584157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425342 0.000000 3 C 2.441430 1.389586 0.000000 4 C 2.789940 2.407480 1.404257 0.000000 5 C 2.407479 2.789942 2.432021 1.394622 0.000000 6 C 1.389586 2.441431 2.827135 2.432020 1.404257 7 C 1.494715 2.445870 3.742649 4.269185 3.815575 8 C 2.445871 1.494716 2.563813 3.815577 4.269187 9 H 3.433688 2.158419 1.088124 2.166981 3.416658 10 H 3.879212 3.392598 2.158694 1.089524 2.156241 11 H 3.392597 3.879214 3.417405 2.156241 1.089524 12 H 2.158419 3.433689 3.915237 3.416657 2.166981 13 H 2.176217 3.349218 4.529414 4.821589 4.111699 14 H 3.349216 2.176216 2.767669 4.111701 4.821589 15 O 3.069347 3.069345 4.055898 4.820118 4.820118 16 O 3.758563 3.758568 5.068190 6.095136 6.095133 17 S 2.531043 2.531045 3.815195 4.750748 4.750746 18 H 3.030893 2.174912 3.146672 4.416245 4.885003 19 H 2.174911 3.030890 4.328976 4.884999 4.416243 6 7 8 9 10 6 C 0.000000 7 C 2.563810 0.000000 8 C 3.742650 2.629621 0.000000 9 H 3.915237 4.600795 2.830281 0.000000 10 H 3.417404 5.355945 4.707210 2.487005 0.000000 11 H 2.158694 4.707208 5.355947 4.313529 2.482617 12 H 1.088124 2.830277 4.600795 5.003321 4.313528 13 H 2.767666 1.105196 3.630278 5.455137 5.886415 14 H 4.529412 3.630277 1.105196 2.647138 4.833311 15 O 4.055899 2.639308 2.639301 4.554327 5.722039 16 O 5.068182 2.676184 2.676195 5.478711 7.096053 17 S 3.815192 1.788477 1.788478 4.343049 5.750795 18 H 4.328980 3.073103 1.105861 3.288059 5.276322 19 H 3.146671 1.105862 3.073100 5.143274 5.966656 11 12 13 14 15 11 H 0.000000 12 H 2.487006 0.000000 13 H 4.833309 2.647131 0.000000 14 H 5.886415 5.455134 4.547216 0.000000 15 O 5.722038 4.554327 2.871815 2.871801 0.000000 16 O 7.096048 5.478696 3.214462 3.214478 2.487355 17 S 5.750792 4.343043 2.451383 2.451382 1.445362 18 H 5.966660 5.143278 4.155214 1.746359 3.581939 19 H 5.276321 3.288060 1.746358 4.155211 3.581945 16 17 18 19 16 O 0.000000 17 S 1.443174 0.000000 18 H 2.839616 2.445555 0.000000 19 H 2.839602 2.445552 3.126313 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4604266 0.7237119 0.6465522 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6603438056 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000368 0.000000 0.000180 Rot= 1.000000 0.000000 0.000125 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.920014572966E-01 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.32D-04 Max=6.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.63D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.89D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.92D-06 Max=8.49D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.19D-08 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.59D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.86D-09 Max=3.88D-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 -0.000226555 0.000003321 0.001226130 2 6 -0.000226527 -0.000003788 0.001226071 3 6 -0.000561564 -0.000044985 -0.000127497 4 6 -0.001002167 0.000011518 -0.001744751 5 6 -0.001002261 -0.000011115 -0.001744842 6 6 -0.000561737 0.000044943 -0.000127537 7 6 -0.000252422 -0.000165534 0.001679823 8 6 -0.000252462 0.000164926 0.001679608 9 1 -0.000046528 -0.000003796 -0.000010787 10 1 -0.000101408 -0.000004615 -0.000261482 11 1 -0.000101422 0.000004682 -0.000261499 12 1 -0.000046558 0.000003793 -0.000010792 13 1 -0.000029119 0.000036993 0.000216072 14 1 -0.000029110 -0.000037037 0.000216016 15 8 0.003806367 -0.000000035 0.000325645 16 8 -0.000628651 0.000000765 -0.002820607 17 16 0.001360791 0.000000054 0.000207262 18 1 -0.000049341 0.000107024 0.000166576 19 1 -0.000049327 -0.000107112 0.000166590 ------------------------------------------------------------------- Cartesian Forces: Max 0.003806367 RMS 0.000867369 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003817651 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 9.76411 # 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 -0.695499 -0.712594 -0.390115 2 6 0 -0.695594 0.712586 -0.389964 3 6 0 -1.863451 1.413313 -0.113896 4 6 0 -3.030050 0.697088 0.199103 5 6 0 -3.029956 -0.697536 0.198958 6 6 0 -1.863260 -1.413537 -0.114192 7 6 0 0.665233 -1.315666 -0.526152 8 6 0 0.665059 1.315869 -0.525872 9 1 0 -1.870357 2.501415 -0.109279 10 1 0 -3.938749 1.241042 0.454907 11 1 0 -3.938581 -1.241666 0.454649 12 1 0 -1.870018 -2.501641 -0.109803 13 1 0 0.766018 -2.271519 0.019684 14 1 0 0.765715 2.271617 0.020171 15 8 0 1.561883 -0.000058 1.578833 16 8 0 2.993054 0.000240 -0.455784 17 16 0 1.677596 0.000097 0.138148 18 1 0 0.914276 1.571177 -1.572740 19 1 0 0.914485 -1.570716 -1.573075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425180 0.000000 3 C 2.441288 1.389648 0.000000 4 C 2.790073 2.407680 1.404244 0.000000 5 C 2.407680 2.790075 2.431932 1.394624 0.000000 6 C 1.389648 2.441289 2.826850 2.431931 1.404243 7 C 1.494589 2.446264 3.743198 4.269929 3.816057 8 C 2.446264 1.494589 2.563705 3.816059 4.269931 9 H 3.433513 2.158416 1.088134 2.166930 3.416572 10 H 3.879359 3.392805 2.158721 1.089521 2.156269 11 H 3.392805 3.879360 3.417356 2.156270 1.089521 12 H 2.158416 3.433514 3.914962 3.416572 2.166930 13 H 2.175825 3.347985 4.528790 4.822338 4.113268 14 H 3.347984 2.175825 2.768966 4.113270 4.822339 15 O 3.078999 3.078997 4.073801 4.845153 4.845153 16 O 3.757375 3.757379 5.069448 6.098546 6.098543 17 S 2.533489 2.533490 3.820957 4.759353 4.759352 18 H 3.034071 2.174355 3.141483 4.411481 4.882923 19 H 2.174354 3.034069 4.330192 4.882920 4.411480 6 7 8 9 10 6 C 0.000000 7 C 2.563702 0.000000 8 C 3.743198 2.631535 0.000000 9 H 3.914962 4.601425 2.829735 0.000000 10 H 3.417355 5.356854 4.707714 2.486985 0.000000 11 H 2.158721 4.707712 5.356856 4.313493 2.482708 12 H 1.088134 2.829732 4.601425 5.003056 4.313493 13 H 2.768963 1.105328 3.630038 5.454173 5.887473 14 H 4.528788 3.630037 1.105328 2.649233 4.835603 15 O 4.073801 2.639274 2.639269 4.570269 5.749825 16 O 5.069442 2.674941 2.674949 5.479846 7.100623 17 S 3.820955 1.788129 1.788130 4.348077 5.760521 18 H 4.330195 3.080785 1.105994 3.280433 5.269933 19 H 3.141483 1.105995 3.080782 5.145901 5.964275 11 12 13 14 15 11 H 0.000000 12 H 2.486985 0.000000 13 H 4.835601 2.649228 0.000000 14 H 5.887472 5.454170 4.543137 0.000000 15 O 5.749824 4.570268 2.867732 2.867720 0.000000 16 O 7.100618 5.479834 3.216621 3.216633 2.487553 17 S 5.760520 4.348073 2.450561 2.450561 1.445325 18 H 5.964278 5.145904 4.162224 1.746439 3.580584 19 H 5.269932 3.280433 1.746439 4.162222 3.580589 16 17 18 19 16 O 0.000000 17 S 1.443325 0.000000 18 H 2.834917 2.445012 0.000000 19 H 2.834906 2.445011 3.141894 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4636807 0.7218029 0.6446776 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5554301871 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000361 0.000000 0.000188 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.924391106239E-01 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.33D-04 Max=7.08D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.87D-06 Max=8.45D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.16D-08 Max=9.89D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.54D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.83D-09 Max=3.81D-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 -0.000222403 0.000003257 0.001179885 2 6 -0.000222383 -0.000003674 0.001179839 3 6 -0.000538300 -0.000044104 -0.000133690 4 6 -0.000947727 0.000011599 -0.001689986 5 6 -0.000947797 -0.000011239 -0.001690054 6 6 -0.000538435 0.000044066 -0.000133716 7 6 -0.000245797 -0.000161282 0.001645437 8 6 -0.000245833 0.000160732 0.001645277 9 1 -0.000044644 -0.000003721 -0.000011691 10 1 -0.000094954 -0.000004520 -0.000252484 11 1 -0.000094964 0.000004580 -0.000252496 12 1 -0.000044667 0.000003718 -0.000011695 13 1 -0.000028927 0.000037674 0.000211841 14 1 -0.000028919 -0.000037718 0.000211795 15 8 0.003705887 0.000000018 0.000292326 16 8 -0.000661069 0.000000639 -0.002733532 17 16 0.001294829 0.000000052 0.000213383 18 1 -0.000046957 0.000105019 0.000164777 19 1 -0.000046943 -0.000105096 0.000164784 ------------------------------------------------------------------- Cartesian Forces: Max 0.003705887 RMS 0.000841614 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003935584 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 10.00833 # 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 -0.696737 -0.712513 -0.382965 2 6 0 -0.696832 0.712502 -0.382815 3 6 0 -1.866669 1.413170 -0.114755 4 6 0 -3.035824 0.697091 0.188818 5 6 0 -3.035730 -0.697537 0.188673 6 6 0 -1.866479 -1.413395 -0.115051 7 6 0 0.663684 -1.316628 -0.516060 8 6 0 0.663509 1.316827 -0.515781 9 1 0 -1.873561 2.501282 -0.110173 10 1 0 -3.946628 1.241088 0.436913 11 1 0 -3.946461 -1.241709 0.436655 12 1 0 -1.873224 -2.501509 -0.110697 13 1 0 0.763913 -2.269393 0.035514 14 1 0 0.763610 2.269487 0.035997 15 8 0 1.578848 -0.000058 1.580324 16 8 0 2.990109 0.000243 -0.468379 17 16 0 1.680460 0.000097 0.138609 18 1 0 0.911043 1.579066 -1.561475 19 1 0 0.911253 -1.578610 -1.561811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425015 0.000000 3 C 2.441148 1.389715 0.000000 4 C 2.790206 2.407880 1.404226 0.000000 5 C 2.407879 2.790207 2.431843 1.394628 0.000000 6 C 1.389715 2.441149 2.826565 2.431842 1.404226 7 C 1.494462 2.446657 3.743732 4.270630 3.816489 8 C 2.446657 1.494462 2.563573 3.816491 4.270631 9 H 3.433338 2.158416 1.088144 2.166877 3.416488 10 H 3.879503 3.393012 2.158745 1.089517 2.156299 11 H 3.393012 3.879505 3.417304 2.156299 1.089517 12 H 2.158416 3.433338 3.914686 3.416488 2.166877 13 H 2.175431 3.346711 4.528113 4.823021 4.114788 14 H 3.346710 2.175430 2.770266 4.114789 4.823021 15 O 3.088751 3.088750 4.091710 4.870062 4.870062 16 O 3.756082 3.756085 5.070474 6.101588 6.101586 17 S 2.535926 2.535926 3.826629 4.767773 4.767772 18 H 3.037297 2.173807 3.136273 4.406719 4.880877 19 H 2.173806 3.037296 4.331462 4.880875 4.406718 6 7 8 9 10 6 C 0.000000 7 C 2.563571 0.000000 8 C 3.743733 2.633455 0.000000 9 H 3.914686 4.602043 2.829166 0.000000 10 H 3.417304 5.357709 4.708155 2.486965 0.000000 11 H 2.158745 4.708154 5.357711 4.313457 2.482797 12 H 1.088144 2.829163 4.602043 5.002791 4.313457 13 H 2.770264 1.105460 3.629736 5.453149 5.888446 14 H 4.528112 3.629735 1.105460 2.651371 4.837839 15 O 4.091710 2.639263 2.639259 4.586241 5.777432 16 O 5.070469 2.673701 2.673707 5.480766 7.104757 17 S 3.826628 1.787790 1.787790 4.353032 5.770023 18 H 4.331465 3.088547 1.106127 3.272734 5.263531 19 H 3.136272 1.106128 3.088545 5.148588 5.961929 11 12 13 14 15 11 H 0.000000 12 H 2.486966 0.000000 13 H 4.837837 2.651367 0.000000 14 H 5.888446 5.453147 4.538881 0.000000 15 O 5.777431 4.586241 2.863641 2.863633 0.000000 16 O 7.104754 5.480758 3.218867 3.218876 2.487738 17 S 5.770022 4.353029 2.449750 2.449750 1.445291 18 H 5.961932 5.148591 4.169251 1.746521 3.579175 19 H 5.263530 3.272734 1.746521 4.169249 3.579178 16 17 18 19 16 O 0.000000 17 S 1.443473 0.000000 18 H 2.830204 2.444469 0.000000 19 H 2.830196 2.444468 3.157675 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4668142 0.7199336 0.6428456 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4523641340 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000355 0.000000 0.000196 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.928638296824E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.35D-04 Max=7.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.81D-06 Max=8.40D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.13D-08 Max=9.42D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.49D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.79D-09 Max=3.74D-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 -0.000217686 0.000003149 0.001135845 2 6 -0.000217671 -0.000003523 0.001135810 3 6 -0.000515197 -0.000043231 -0.000138211 4 6 -0.000895488 0.000011705 -0.001636820 5 6 -0.000895540 -0.000011380 -0.001636871 6 6 -0.000515301 0.000043196 -0.000138227 7 6 -0.000238950 -0.000157232 0.001610814 8 6 -0.000238982 0.000156731 0.001610698 9 1 -0.000042744 -0.000003648 -0.000012358 10 1 -0.000088796 -0.000004439 -0.000243848 11 1 -0.000088804 0.000004494 -0.000243857 12 1 -0.000042761 0.000003645 -0.000012360 13 1 -0.000028657 0.000038351 0.000207559 14 1 -0.000028650 -0.000038395 0.000207522 15 8 0.003603545 0.000000060 0.000258662 16 8 -0.000690309 0.000000536 -0.002647025 17 16 0.001231436 0.000000051 0.000216788 18 1 -0.000044729 0.000103013 0.000162938 19 1 -0.000044716 -0.000103081 0.000162939 ------------------------------------------------------------------- Cartesian Forces: Max 0.003603545 RMS 0.000816175 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004066986 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 10.25256 # 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 -0.697983 -0.712430 -0.375868 2 6 0 -0.698079 0.712417 -0.375718 3 6 0 -1.869841 1.413028 -0.115664 4 6 0 -3.041451 0.697096 0.178549 5 6 0 -3.041357 -0.697540 0.178404 6 6 0 -1.869651 -1.413252 -0.115960 7 6 0 0.662131 -1.317593 -0.505879 8 6 0 0.661955 1.317789 -0.505600 9 1 0 -1.876722 2.501150 -0.111137 10 1 0 -3.954276 1.241134 0.418993 11 1 0 -3.954109 -1.241751 0.418734 12 1 0 -1.876386 -2.501376 -0.111661 13 1 0 0.761769 -2.267176 0.051523 14 1 0 0.761466 2.267267 0.052004 15 8 0 1.595847 -0.000057 1.581705 16 8 0 2.986943 0.000245 -0.480955 17 16 0 1.683263 0.000098 0.139090 18 1 0 0.907879 1.587056 -1.550028 19 1 0 0.908090 -1.586605 -1.550364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424847 0.000000 3 C 2.441009 1.389788 0.000000 4 C 2.790337 2.408078 1.404204 0.000000 5 C 2.408078 2.790338 2.431753 1.394637 0.000000 6 C 1.389788 2.441010 2.826280 2.431752 1.404204 7 C 1.494335 2.447050 3.744254 4.271291 3.816874 8 C 2.447050 1.494335 2.563418 3.816875 4.271292 9 H 3.433162 2.158418 1.088153 2.166823 3.416406 10 H 3.879646 3.393218 2.158767 1.089514 2.156331 11 H 3.393218 3.879647 3.417251 2.156331 1.089514 12 H 2.158417 3.433162 3.914411 3.416405 2.166823 13 H 2.175034 3.345395 4.527385 4.823642 4.116263 14 H 3.345394 2.175034 2.771573 4.116264 4.823642 15 O 3.098584 3.098583 4.109606 4.894834 4.894834 16 O 3.754681 3.754683 5.071266 6.104267 6.104266 17 S 2.538348 2.538348 3.832208 4.776011 4.776010 18 H 3.040573 2.173269 3.131040 4.401955 4.878865 19 H 2.173268 3.040572 4.332789 4.878863 4.401955 6 7 8 9 10 6 C 0.000000 7 C 2.563417 0.000000 8 C 3.744254 2.635382 0.000000 9 H 3.914411 4.602650 2.828573 0.000000 10 H 3.417250 5.358515 4.708539 2.486947 0.000000 11 H 2.158767 4.708538 5.358516 4.313422 2.482885 12 H 1.088153 2.828571 4.602650 5.002526 4.313422 13 H 2.771571 1.105591 3.629370 5.452066 5.889342 14 H 4.527385 3.629369 1.105591 2.653555 4.840026 15 O 4.109606 2.639267 2.639264 4.602226 5.804853 16 O 5.071263 2.672465 2.672470 5.481471 7.108462 17 S 3.832207 1.787457 1.787458 4.357908 5.779304 18 H 4.332791 3.096390 1.106260 3.264962 5.257114 19 H 3.131040 1.106261 3.096388 5.151339 5.959620 11 12 13 14 15 11 H 0.000000 12 H 2.486948 0.000000 13 H 4.840025 2.653552 0.000000 14 H 5.889342 5.452064 4.534443 0.000000 15 O 5.804853 4.602226 2.859540 2.859533 0.000000 16 O 7.108460 5.481464 3.221201 3.221208 2.487914 17 S 5.779303 4.357906 2.448949 2.448948 1.445261 18 H 5.959622 5.151340 4.176293 1.746605 3.577706 19 H 5.257114 3.264962 1.746605 4.176291 3.577708 16 17 18 19 16 O 0.000000 17 S 1.443620 0.000000 18 H 2.825490 2.443927 0.000000 19 H 2.825484 2.443926 3.173662 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4698336 0.7181045 0.6410559 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3512179680 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000348 0.000000 0.000204 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.932758093929E-01 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.36D-04 Max=7.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.61D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.87D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.76D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.09D-08 Max=8.94D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.44D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.76D-09 Max=3.67D-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 -0.000212579 0.000002979 0.001093692 2 6 -0.000212567 -0.000003319 0.001093665 3 6 -0.000492368 -0.000042367 -0.000141383 4 6 -0.000845379 0.000011815 -0.001585049 5 6 -0.000845417 -0.000011518 -0.001585086 6 6 -0.000492445 0.000042334 -0.000141390 7 6 -0.000231964 -0.000153256 0.001575893 8 6 -0.000231992 0.000152795 0.001575812 9 1 -0.000040847 -0.000003576 -0.000012835 10 1 -0.000082917 -0.000004369 -0.000235522 11 1 -0.000082922 0.000004419 -0.000235528 12 1 -0.000040860 0.000003574 -0.000012835 13 1 -0.000028319 0.000039014 0.000203201 14 1 -0.000028313 -0.000039057 0.000203171 15 8 0.003500196 0.000000092 0.000225128 16 8 -0.000716534 0.000000452 -0.002561146 17 16 0.001170493 0.000000049 0.000218139 18 1 -0.000042640 0.000100970 0.000161039 19 1 -0.000042626 -0.000101029 0.000161035 ------------------------------------------------------------------- Cartesian Forces: Max 0.003500196 RMS 0.000791079 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004210949 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 10.49679 # 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 -0.699236 -0.712346 -0.368818 2 6 0 -0.699331 0.712331 -0.368669 3 6 0 -1.872965 1.412885 -0.116618 4 6 0 -3.046931 0.697103 0.168294 5 6 0 -3.046837 -0.697545 0.168148 6 6 0 -1.872776 -1.413110 -0.116914 7 6 0 0.660574 -1.318561 -0.495608 8 6 0 0.660399 1.318755 -0.495330 9 1 0 -1.879834 2.501018 -0.112162 10 1 0 -3.961697 1.241179 0.401137 11 1 0 -3.961531 -1.241793 0.400877 12 1 0 -1.879499 -2.501244 -0.112687 13 1 0 0.759589 -2.264865 0.067711 14 1 0 0.759287 2.264952 0.068190 15 8 0 1.612870 -0.000057 1.582970 16 8 0 2.983558 0.000247 -0.493507 17 16 0 1.686004 0.000098 0.139587 18 1 0 0.904778 1.595150 -1.538398 19 1 0 0.904991 -1.594703 -1.538735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424677 0.000000 3 C 2.440871 1.389864 0.000000 4 C 2.790467 2.408275 1.404178 0.000000 5 C 2.408275 2.790468 2.431663 1.394648 0.000000 6 C 1.389864 2.440872 2.825996 2.431663 1.404178 7 C 1.494208 2.447444 3.744764 4.271916 3.817216 8 C 2.447444 1.494208 2.563243 3.817216 4.271916 9 H 3.432986 2.158422 1.088163 2.166767 3.416325 10 H 3.879787 3.393423 2.158786 1.089510 2.156363 11 H 3.393423 3.879788 3.417196 2.156364 1.089510 12 H 2.158421 3.432986 3.914137 3.416324 2.166767 13 H 2.174636 3.344035 4.526607 4.824206 4.117701 14 H 3.344035 2.174636 2.772891 4.117702 4.824206 15 O 3.108483 3.108482 4.127475 4.919459 4.919459 16 O 3.753173 3.753174 5.071825 6.106585 6.106584 17 S 2.540752 2.540752 3.837691 4.784069 4.784068 18 H 3.043898 2.172740 3.125786 4.397191 4.876886 19 H 2.172740 3.043897 4.334171 4.876885 4.397191 6 7 8 9 10 6 C 0.000000 7 C 2.563242 0.000000 8 C 3.744764 2.637316 0.000000 9 H 3.914137 4.603248 2.827958 0.000000 10 H 3.417195 5.359274 4.708869 2.486931 0.000000 11 H 2.158786 4.708868 5.359275 4.313386 2.482972 12 H 1.088163 2.827957 4.603248 5.002262 4.313386 13 H 2.772889 1.105723 3.628938 5.450922 5.890167 14 H 4.526606 3.628937 1.105723 2.655789 4.842175 15 O 4.127475 2.639282 2.639279 4.618206 5.832083 16 O 5.071822 2.671238 2.671242 5.481958 7.111742 17 S 3.837690 1.787132 1.787133 4.362703 5.788370 18 H 4.334173 3.104313 1.106393 3.257117 5.250683 19 H 3.125786 1.106393 3.104312 5.154152 5.957347 11 12 13 14 15 11 H 0.000000 12 H 2.486931 0.000000 13 H 4.842174 2.655786 0.000000 14 H 5.890167 5.450921 4.529818 0.000000 15 O 5.832083 4.618206 2.855426 2.855421 0.000000 16 O 7.111740 5.481953 3.223622 3.223628 2.488080 17 S 5.788369 4.362702 2.448156 2.448156 1.445234 18 H 5.957348 5.154153 4.183346 1.746690 3.576173 19 H 5.250683 3.257117 1.746690 4.183345 3.576175 16 17 18 19 16 O 0.000000 17 S 1.443764 0.000000 18 H 2.820786 2.443387 0.000000 19 H 2.820782 2.443386 3.189853 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4727441 0.7163157 0.6393080 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2520410021 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000342 0.000000 0.000212 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936752433842E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.38D-04 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.86D-05 Max=4.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.70D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.06D-08 Max=8.45D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.38D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.71D-09 Max=3.60D-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 -0.000207177 0.000002788 0.001053173 2 6 -0.000207169 -0.000003097 0.001053150 3 6 -0.000469938 -0.000041510 -0.000143451 4 6 -0.000797294 0.000011928 -0.001534522 5 6 -0.000797320 -0.000011655 -0.001534549 6 6 -0.000469999 0.000041479 -0.000143452 7 6 -0.000224897 -0.000149281 0.001540661 8 6 -0.000224925 0.000148853 0.001540607 9 1 -0.000038968 -0.000003506 -0.000013156 10 1 -0.000077301 -0.000004307 -0.000227465 11 1 -0.000077306 0.000004354 -0.000227470 12 1 -0.000038979 0.000003503 -0.000013157 13 1 -0.000027925 0.000039654 0.000198754 14 1 -0.000027918 -0.000039697 0.000198729 15 8 0.003396457 0.000000117 0.000192065 16 8 -0.000739899 0.000000385 -0.002475981 17 16 0.001111887 0.000000045 0.000217928 18 1 -0.000040671 0.000098866 0.000159072 19 1 -0.000040658 -0.000098921 0.000159065 ------------------------------------------------------------------- Cartesian Forces: Max 0.003396457 RMS 0.000766343 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004366963 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 10.74102 # 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 -0.700492 -0.712261 -0.361814 2 6 0 -0.700587 0.712244 -0.361664 3 6 0 -1.876038 1.412744 -0.117613 4 6 0 -3.052266 0.697111 0.158050 5 6 0 -3.052173 -0.697551 0.157904 6 6 0 -1.875849 -1.412969 -0.117909 7 6 0 0.659016 -1.319533 -0.485251 8 6 0 0.658840 1.319723 -0.484973 9 1 0 -1.882896 2.500886 -0.113241 10 1 0 -3.968897 1.241223 0.383339 11 1 0 -3.968731 -1.241833 0.383080 12 1 0 -1.882561 -2.501113 -0.113766 13 1 0 0.757376 -2.262459 0.084074 14 1 0 0.757075 2.262542 0.084551 15 8 0 1.629909 -0.000056 1.584113 16 8 0 2.979956 0.000249 -0.506032 17 16 0 1.688685 0.000098 0.140098 18 1 0 0.901739 1.603344 -1.526586 19 1 0 0.901952 -1.602901 -1.526924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424505 0.000000 3 C 2.440735 1.389945 0.000000 4 C 2.790597 2.408470 1.404148 0.000000 5 C 2.408470 2.790597 2.431573 1.394662 0.000000 6 C 1.389945 2.440736 2.825713 2.431573 1.404148 7 C 1.494081 2.447838 3.745263 4.272505 3.817517 8 C 2.447838 1.494081 2.563048 3.817517 4.272506 9 H 3.432810 2.158427 1.088173 2.166710 3.416245 10 H 3.879926 3.393627 2.158803 1.089507 2.156397 11 H 3.393627 3.879927 3.417139 2.156397 1.089507 12 H 2.158427 3.432810 3.913864 3.416245 2.166710 13 H 2.174237 3.342633 4.525778 4.824717 4.119108 14 H 3.342633 2.174237 2.774223 4.119108 4.824717 15 O 3.118435 3.118434 4.145303 4.943932 4.943932 16 O 3.751555 3.751556 5.072149 6.108545 6.108544 17 S 2.543135 2.543135 3.843076 4.791948 4.791948 18 H 3.047271 2.172222 3.120510 4.392427 4.874941 19 H 2.172222 3.047271 4.335609 4.874940 4.392427 6 7 8 9 10 6 C 0.000000 7 C 2.563048 0.000000 8 C 3.745263 2.639256 0.000000 9 H 3.913864 4.603836 2.827323 0.000000 10 H 3.417138 5.359991 4.709149 2.486915 0.000000 11 H 2.158803 4.709148 5.359991 4.313350 2.483056 12 H 1.088173 2.827322 4.603836 5.001999 4.313350 13 H 2.774222 1.105855 3.628437 5.449718 5.890926 14 H 4.525777 3.628436 1.105855 2.658077 4.844293 15 O 4.145304 2.639303 2.639301 4.634169 5.859118 16 O 5.072147 2.670022 2.670025 5.482226 7.114602 17 S 3.843076 1.786814 1.786814 4.367415 5.797223 18 H 4.335610 3.112314 1.106525 3.249202 5.244239 19 H 3.120510 1.106525 3.112314 5.157029 5.955109 11 12 13 14 15 11 H 0.000000 12 H 2.486915 0.000000 13 H 4.844292 2.658075 0.000000 14 H 5.890926 5.449717 4.525001 0.000000 15 O 5.859118 4.634169 2.851298 2.851294 0.000000 16 O 7.114600 5.482222 3.226133 3.226137 2.488239 17 S 5.797222 4.367413 2.447374 2.447374 1.445211 18 H 5.955110 5.157030 4.190405 1.746777 3.574573 19 H 5.244239 3.249202 1.746777 4.190404 3.574575 16 17 18 19 16 O 0.000000 17 S 1.443906 0.000000 18 H 2.816102 2.442850 0.000000 19 H 2.816098 2.442849 3.206245 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4755502 0.7145673 0.6376016 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1548674261 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000335 0.000000 0.000220 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.940623247878E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.39D-04 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.85D-05 Max=4.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.65D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.75D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=7.03D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.32D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=3.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000201629 0.000002456 0.001014105 2 6 -0.000201623 -0.000002742 0.001014087 3 6 -0.000447844 -0.000040659 -0.000144652 4 6 -0.000751215 0.000011932 -0.001485094 5 6 -0.000751235 -0.000011678 -0.001485116 6 6 -0.000447889 0.000040632 -0.000144649 7 6 -0.000217790 -0.000145255 0.001505139 8 6 -0.000217813 0.000144855 0.001505107 9 1 -0.000037117 -0.000003437 -0.000013357 10 1 -0.000071937 -0.000004252 -0.000219649 11 1 -0.000071940 0.000004295 -0.000219652 12 1 -0.000037125 0.000003435 -0.000013357 13 1 -0.000027484 0.000040269 0.000194218 14 1 -0.000027477 -0.000040311 0.000194196 15 8 0.003292771 0.000000135 0.000159715 16 8 -0.000760561 0.000000331 -0.002391622 17 16 0.001055515 0.000000044 0.000216512 18 1 -0.000038809 0.000096699 0.000157039 19 1 -0.000038796 -0.000096749 0.000157029 ------------------------------------------------------------------- Cartesian Forces: Max 0.003292771 RMS 0.000741982 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004535339 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 10.98525 # 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 -0.701751 -0.712175 -0.354850 2 6 0 -0.701845 0.712157 -0.354701 3 6 0 -1.879059 1.412603 -0.118644 4 6 0 -3.057458 0.697120 0.147817 5 6 0 -3.057365 -0.697559 0.147671 6 6 0 -1.878871 -1.412829 -0.118941 7 6 0 0.657457 -1.320506 -0.474808 8 6 0 0.657281 1.320694 -0.474530 9 1 0 -1.885904 2.500755 -0.114368 10 1 0 -3.975879 1.241266 0.365595 11 1 0 -3.975713 -1.241873 0.365335 12 1 0 -1.885570 -2.500982 -0.114892 13 1 0 0.755133 -2.259954 0.100608 14 1 0 0.754832 2.260033 0.101083 15 8 0 1.646958 -0.000055 1.585131 16 8 0 2.976138 0.000251 -0.518525 17 16 0 1.691305 0.000098 0.140620 18 1 0 0.898758 1.611636 -1.514592 19 1 0 0.898972 -1.611197 -1.514931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424332 0.000000 3 C 2.440601 1.390029 0.000000 4 C 2.790725 2.408664 1.404116 0.000000 5 C 2.408664 2.790725 2.431483 1.394678 0.000000 6 C 1.390029 2.440601 2.825432 2.431483 1.404116 7 C 1.493954 2.448233 3.745751 4.273063 3.817780 8 C 2.448233 1.493955 2.562835 3.817780 4.273063 9 H 3.432634 2.158434 1.088182 2.166652 3.416167 10 H 3.880063 3.393829 2.158818 1.089504 2.156432 11 H 3.393829 3.880064 3.417080 2.156432 1.089504 12 H 2.158434 3.432634 3.913593 3.416167 2.166652 13 H 2.173837 3.341187 4.524899 4.825180 4.120489 14 H 3.341187 2.173837 2.775572 4.120490 4.825180 15 O 3.128430 3.128430 4.163082 4.968245 4.968245 16 O 3.749827 3.749828 5.072237 6.110149 6.110148 17 S 2.545494 2.545494 3.848363 4.799651 4.799650 18 H 3.050693 2.171714 3.115213 4.387663 4.873029 19 H 2.171714 3.050693 4.337101 4.873028 4.387663 6 7 8 9 10 6 C 0.000000 7 C 2.562835 0.000000 8 C 3.745751 2.641200 0.000000 9 H 3.913593 4.604415 2.826668 0.000000 10 H 3.417080 5.360667 4.709383 2.486900 0.000000 11 H 2.158818 4.709382 5.360667 4.313315 2.483139 12 H 1.088182 2.826667 4.604415 5.001738 4.313315 13 H 2.775572 1.105986 3.627864 5.448453 5.891624 14 H 4.524899 3.627864 1.105986 2.660423 4.846388 15 O 4.163083 2.639328 2.639327 4.650104 5.885953 16 O 5.072235 2.668819 2.668821 5.482273 7.117045 17 S 3.848362 1.786502 1.786502 4.372040 5.805867 18 H 4.337102 3.120391 1.106656 3.241220 5.237782 19 H 3.115213 1.106656 3.120390 5.159968 5.952907 11 12 13 14 15 11 H 0.000000 12 H 2.486900 0.000000 13 H 4.846387 2.660422 0.000000 14 H 5.891624 5.448453 4.519987 0.000000 15 O 5.885953 4.650104 2.847157 2.847154 0.000000 16 O 7.117044 5.482270 3.228733 3.228735 2.488391 17 S 5.805867 4.372039 2.446601 2.446600 1.445192 18 H 5.952908 5.159968 4.197465 1.746866 3.572904 19 H 5.237782 3.241219 1.746866 4.197464 3.572905 16 17 18 19 16 O 0.000000 17 S 1.444045 0.000000 18 H 2.811444 2.442318 0.000000 19 H 2.811442 2.442317 3.222834 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4782557 0.7128592 0.6359362 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0597212205 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000329 0.000000 0.000227 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.944372466893E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.41D-04 Max=7.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.59D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.60D-06 Max=8.20D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.99D-08 Max=7.45D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.26D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=3.46D-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 -0.000195918 0.000002125 0.000976314 2 6 -0.000195914 -0.000002389 0.000976303 3 6 -0.000426279 -0.000039818 -0.000145114 4 6 -0.000706993 0.000011958 -0.001436699 5 6 -0.000707006 -0.000011719 -0.001436712 6 6 -0.000426313 0.000039793 -0.000145107 7 6 -0.000210676 -0.000141169 0.001469374 8 6 -0.000210698 0.000140793 0.001469356 9 1 -0.000035302 -0.000003369 -0.000013459 10 1 -0.000066810 -0.000004202 -0.000212044 11 1 -0.000066812 0.000004242 -0.000212045 12 1 -0.000035307 0.000003367 -0.000013459 13 1 -0.000027003 0.000040854 0.000189593 14 1 -0.000026998 -0.000040894 0.000189576 15 8 0.003189466 0.000000149 0.000128257 16 8 -0.000778664 0.000000287 -0.002308160 17 16 0.001001294 0.000000040 0.000214158 18 1 -0.000037040 0.000094461 0.000154940 19 1 -0.000037027 -0.000094507 0.000154928 ------------------------------------------------------------------- Cartesian Forces: Max 0.003189466 RMS 0.000718005 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004716557 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 11.22948 # 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 -0.703010 -0.712089 -0.347926 2 6 0 -0.703105 0.712069 -0.347776 3 6 0 -1.882027 1.412463 -0.119711 4 6 0 -3.062508 0.697130 0.137593 5 6 0 -3.062415 -0.697567 0.137447 6 6 0 -1.881838 -1.412689 -0.120007 7 6 0 0.655897 -1.321481 -0.464280 8 6 0 0.655721 1.321666 -0.464003 9 1 0 -1.888857 2.500625 -0.115536 10 1 0 -3.982645 1.241308 0.347901 11 1 0 -3.982480 -1.241912 0.347640 12 1 0 -1.888523 -2.500853 -0.116061 13 1 0 0.752861 -2.257348 0.117309 14 1 0 0.752561 2.257423 0.117784 15 8 0 1.664012 -0.000055 1.586020 16 8 0 2.972105 0.000252 -0.530985 17 16 0 1.693866 0.000098 0.141152 18 1 0 0.895833 1.620024 -1.502418 19 1 0 0.896048 -1.619588 -1.502758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424158 0.000000 3 C 2.440468 1.390116 0.000000 4 C 2.790852 2.408856 1.404081 0.000000 5 C 2.408856 2.790852 2.431393 1.394697 0.000000 6 C 1.390116 2.440469 2.825152 2.431393 1.404081 7 C 1.493829 2.448629 3.746229 4.273590 3.818008 8 C 2.448629 1.493829 2.562605 3.818008 4.273590 9 H 3.432459 2.158443 1.088191 2.166593 3.416090 10 H 3.880199 3.394031 2.158831 1.089501 2.156468 11 H 3.394031 3.880199 3.417021 2.156468 1.089501 12 H 2.158443 3.432459 3.913323 3.416090 2.166593 13 H 2.173437 3.339697 4.523972 4.825597 4.121850 14 H 3.339697 2.173437 2.776943 4.121851 4.825598 15 O 3.138460 3.138460 4.180803 4.992393 4.992394 16 O 3.747988 3.747988 5.072088 6.111398 6.111397 17 S 2.547828 2.547828 3.853549 4.807178 4.807178 18 H 3.054162 2.171217 3.109897 4.382902 4.871150 19 H 2.171216 3.054161 4.338647 4.871150 4.382901 6 7 8 9 10 6 C 0.000000 7 C 2.562605 0.000000 8 C 3.746229 2.643147 0.000000 9 H 3.913323 4.604985 2.825996 0.000000 10 H 3.417021 5.361306 4.709574 2.486886 0.000000 11 H 2.158831 4.709574 5.361306 4.313279 2.483221 12 H 1.088191 2.825995 4.604985 5.001478 4.313279 13 H 2.776942 1.106117 3.627216 5.447128 5.892265 14 H 4.523972 3.627216 1.106117 2.662832 4.848466 15 O 4.180803 2.639355 2.639354 4.666002 5.912585 16 O 5.072087 2.667630 2.667631 5.482099 7.119074 17 S 3.853548 1.786197 1.786197 4.376578 5.814304 18 H 4.338647 3.128538 1.106787 3.233171 5.231314 19 H 3.109897 1.106787 3.128537 5.162968 5.950741 11 12 13 14 15 11 H 0.000000 12 H 2.486886 0.000000 13 H 4.848465 2.662831 0.000000 14 H 5.892266 5.447128 4.514771 0.000000 15 O 5.912585 4.666002 2.843005 2.843003 0.000000 16 O 7.119073 5.482098 3.231422 3.231424 2.488537 17 S 5.814304 4.376577 2.445837 2.445837 1.445176 18 H 5.950742 5.162969 4.204518 1.746957 3.571162 19 H 5.231314 3.233171 1.746956 4.204517 3.571163 16 17 18 19 16 O 0.000000 17 S 1.444182 0.000000 18 H 2.806822 2.441790 0.000000 19 H 2.806820 2.441790 3.239612 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4808638 0.7111914 0.6343113 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9666208476 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000322 0.000000 0.000235 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.948002024147E-01 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.42D-04 Max=7.68D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.58D-06 Max=8.14D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.96D-08 Max=7.03D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.56D-09 Max=3.39D-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 -0.000190126 0.000001736 0.000939692 2 6 -0.000190122 -0.000001983 0.000939683 3 6 -0.000405197 -0.000038982 -0.000144986 4 6 -0.000664594 0.000011934 -0.001389245 5 6 -0.000664602 -0.000011708 -0.001389253 6 6 -0.000405222 0.000038960 -0.000144977 7 6 -0.000203577 -0.000137023 0.001433396 8 6 -0.000203597 0.000136667 0.001433391 9 1 -0.000033528 -0.000003301 -0.000013484 10 1 -0.000061913 -0.000004156 -0.000204634 11 1 -0.000061914 0.000004194 -0.000204634 12 1 -0.000033532 0.000003300 -0.000013483 13 1 -0.000026492 0.000041406 0.000184889 14 1 -0.000026486 -0.000041447 0.000184875 15 8 0.003086791 0.000000158 0.000097844 16 8 -0.000794291 0.000000249 -0.002225715 17 16 0.000949108 0.000000039 0.000211104 18 1 -0.000035360 0.000092160 0.000152775 19 1 -0.000035348 -0.000092202 0.000152762 ------------------------------------------------------------------- Cartesian Forces: Max 0.003086791 RMS 0.000694419 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004909433 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 11.47371 # 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 -0.704270 -0.712003 -0.341038 2 6 0 -0.704365 0.711981 -0.340889 3 6 0 -1.884939 1.412325 -0.120809 4 6 0 -3.067416 0.697141 0.127378 5 6 0 -3.067323 -0.697577 0.127232 6 6 0 -1.884750 -1.412550 -0.121105 7 6 0 0.654337 -1.322456 -0.453670 8 6 0 0.654161 1.322638 -0.453393 9 1 0 -1.891753 2.500496 -0.116743 10 1 0 -3.989200 1.241350 0.330253 11 1 0 -3.989034 -1.241951 0.329992 12 1 0 -1.891420 -2.500724 -0.117268 13 1 0 0.750563 -2.254638 0.134174 14 1 0 0.750263 2.254710 0.134647 15 8 0 1.681065 -0.000054 1.586775 16 8 0 2.967858 0.000254 -0.543406 17 16 0 1.696368 0.000098 0.141693 18 1 0 0.892961 1.628504 -1.490062 19 1 0 0.893178 -1.628072 -1.490404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423984 0.000000 3 C 2.440337 1.390205 0.000000 4 C 2.790978 2.409046 1.404043 0.000000 5 C 2.409046 2.790978 2.431304 1.394718 0.000000 6 C 1.390205 2.440338 2.824875 2.431304 1.404043 7 C 1.493704 2.449025 3.746697 4.274089 3.818203 8 C 2.449025 1.493704 2.562359 3.818203 4.274089 9 H 3.432284 2.158453 1.088201 2.166533 3.416015 10 H 3.880333 3.394231 2.158843 1.089498 2.156504 11 H 3.394231 3.880333 3.416960 2.156504 1.089498 12 H 2.158453 3.432284 3.913055 3.416015 2.166533 13 H 2.173037 3.338163 4.522997 4.825973 4.123196 14 H 3.338163 2.173037 2.778338 4.123196 4.825973 15 O 3.148517 3.148517 4.198457 5.016372 5.016373 16 O 3.746036 3.746037 5.071703 6.112294 6.112293 17 S 2.550133 2.550133 3.858633 4.814531 4.814531 18 H 3.057675 2.170729 3.104564 4.378143 4.869306 19 H 2.170729 3.057675 4.340246 4.869306 4.378143 6 7 8 9 10 6 C 0.000000 7 C 2.562359 0.000000 8 C 3.746698 2.645094 0.000000 9 H 3.913055 4.605546 2.825308 0.000000 10 H 3.416960 5.361909 4.709725 2.486873 0.000000 11 H 2.158843 4.709725 5.361909 4.313243 2.483300 12 H 1.088201 2.825307 4.605546 5.001220 4.313243 13 H 2.778337 1.106248 3.626491 5.445742 5.892854 14 H 4.522997 3.626491 1.106248 2.665307 4.850533 15 O 4.198457 2.639382 2.639381 4.681854 5.939010 16 O 5.071702 2.666457 2.666458 5.481704 7.120692 17 S 3.858633 1.785898 1.785899 4.381026 5.822537 18 H 4.340246 3.136752 1.106916 3.225060 5.224838 19 H 3.104564 1.106916 3.136752 5.166029 5.948612 11 12 13 14 15 11 H 0.000000 12 H 2.486873 0.000000 13 H 4.850532 2.665306 0.000000 14 H 5.892855 5.445742 4.509349 0.000000 15 O 5.939010 4.681855 2.838844 2.838843 0.000000 16 O 7.120691 5.481703 3.234200 3.234201 2.488676 17 S 5.822537 4.381026 2.445085 2.445085 1.445164 18 H 5.948612 5.166030 4.211557 1.747049 3.569347 19 H 5.224838 3.225060 1.747049 4.211557 3.569348 16 17 18 19 16 O 0.000000 17 S 1.444316 0.000000 18 H 2.802241 2.441268 0.000000 19 H 2.802239 2.441268 3.256575 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4833775 0.7095637 0.6327268 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8755779473 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000316 0.000000 0.000242 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.951513856010E-01 A.U. after 12 cycles NFock= 11 Conv=0.94D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.43D-04 Max=7.78D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.83D-05 Max=4.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.56D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.93D-08 Max=6.89D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.32D-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 -0.000184252 0.000001345 0.000904128 2 6 -0.000184249 -0.000001575 0.000904124 3 6 -0.000384690 -0.000038155 -0.000144355 4 6 -0.000623919 0.000011923 -0.001342701 5 6 -0.000623923 -0.000011709 -0.001342701 6 6 -0.000384708 0.000038135 -0.000144343 7 6 -0.000196507 -0.000132805 0.001397268 8 6 -0.000196527 0.000132465 0.001397273 9 1 -0.000031797 -0.000003235 -0.000013441 10 1 -0.000057234 -0.000004114 -0.000197397 11 1 -0.000057235 0.000004149 -0.000197397 12 1 -0.000031799 0.000003234 -0.000013440 13 1 -0.000025954 0.000041925 0.000180110 14 1 -0.000025948 -0.000041966 0.000180098 15 8 0.002984939 0.000000165 0.000068544 16 8 -0.000807606 0.000000220 -0.002144335 17 16 0.000898913 0.000000037 0.000207472 18 1 -0.000033758 0.000089796 0.000150554 19 1 -0.000033746 -0.000089836 0.000150539 ------------------------------------------------------------------- Cartesian Forces: Max 0.002984939 RMS 0.000671232 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.005117079 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 11.71794 # 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 -0.705529 -0.711917 -0.334186 2 6 0 -0.705623 0.711893 -0.334037 3 6 0 -1.887794 1.412187 -0.121937 4 6 0 -3.072183 0.697153 0.117172 5 6 0 -3.072090 -0.697587 0.117025 6 6 0 -1.887606 -1.412413 -0.122234 7 6 0 0.652778 -1.323430 -0.442979 8 6 0 0.652602 1.323610 -0.442701 9 1 0 -1.894591 2.500368 -0.117985 10 1 0 -3.995544 1.241390 0.312649 11 1 0 -3.995378 -1.241988 0.312389 12 1 0 -1.894258 -2.500596 -0.118510 13 1 0 0.748240 -2.251823 0.151198 14 1 0 0.747941 2.251891 0.151671 15 8 0 1.698114 -0.000053 1.587395 16 8 0 2.963399 0.000255 -0.555786 17 16 0 1.698810 0.000098 0.142241 18 1 0 0.890143 1.637072 -1.477526 19 1 0 0.890361 -1.636644 -1.477870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423810 0.000000 3 C 2.440208 1.390297 0.000000 4 C 2.791103 2.409235 1.404002 0.000000 5 C 2.409234 2.791103 2.431215 1.394741 0.000000 6 C 1.390297 2.440209 2.824599 2.431215 1.404002 7 C 1.493580 2.449421 3.747156 4.274560 3.818367 8 C 2.449421 1.493580 2.562099 3.818368 4.274560 9 H 3.432111 2.158464 1.088210 2.166473 3.415941 10 H 3.880464 3.394429 2.158853 1.089496 2.156541 11 H 3.394429 3.880465 3.416898 2.156541 1.089496 12 H 2.158464 3.432111 3.912789 3.415941 2.166473 13 H 2.172638 3.336583 4.521974 4.826309 4.124529 14 H 3.336583 2.172638 2.779760 4.124530 4.826309 15 O 3.158595 3.158595 4.216038 5.040177 5.040178 16 O 3.743971 3.743972 5.071080 6.112838 6.112838 17 S 2.552409 2.552409 3.863614 4.821710 4.821710 18 H 3.061232 2.170252 3.099214 4.373389 4.867496 19 H 2.170252 3.061232 4.341896 4.867496 4.373389 6 7 8 9 10 6 C 0.000000 7 C 2.562099 0.000000 8 C 3.747156 2.647040 0.000000 9 H 3.912789 4.606099 2.824605 0.000000 10 H 3.416898 5.362479 4.709838 2.486860 0.000000 11 H 2.158853 4.709838 5.362479 4.313208 2.483378 12 H 1.088210 2.824605 4.606099 5.000964 4.313208 13 H 2.779759 1.106379 3.625684 5.444294 5.893394 14 H 4.521974 3.625684 1.106379 2.667851 4.852594 15 O 4.216039 2.639408 2.639407 4.697655 5.965224 16 O 5.071079 2.665302 2.665302 5.481086 7.121901 17 S 3.863614 1.785606 1.785607 4.385385 5.830567 18 H 4.341897 3.145029 1.107044 3.216889 5.218355 19 H 3.099214 1.107044 3.145028 5.169150 5.946520 11 12 13 14 15 11 H 0.000000 12 H 2.486860 0.000000 13 H 4.852594 2.667851 0.000000 14 H 5.893394 5.444294 4.503714 0.000000 15 O 5.965224 4.697655 2.834677 2.834676 0.000000 16 O 7.121901 5.481085 3.237068 3.237069 2.488810 17 S 5.830567 4.385384 2.444343 2.444343 1.445155 18 H 5.946520 5.169150 4.218577 1.747142 3.567456 19 H 5.218355 3.216889 1.747142 4.218576 3.567456 16 17 18 19 16 O 0.000000 17 S 1.444447 0.000000 18 H 2.797707 2.440752 0.000000 19 H 2.797706 2.440752 3.273716 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4857994 0.7079761 0.6311821 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7866033403 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000310 0.000000 0.000250 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.954909902812E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.45D-04 Max=7.88D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.82D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.54D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.90D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.25D-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 -0.000178301 0.000000995 0.000869552 2 6 -0.000178301 -0.000001214 0.000869545 3 6 -0.000364812 -0.000037337 -0.000143295 4 6 -0.000584890 0.000011958 -0.001297011 5 6 -0.000584893 -0.000011753 -0.001297018 6 6 -0.000364827 0.000037319 -0.000143283 7 6 -0.000189495 -0.000128544 0.001361025 8 6 -0.000189514 0.000128221 0.001361037 9 1 -0.000030112 -0.000003169 -0.000013349 10 1 -0.000052767 -0.000004073 -0.000190328 11 1 -0.000052769 0.000004108 -0.000190328 12 1 -0.000030115 0.000003168 -0.000013348 13 1 -0.000025394 0.000042409 0.000175268 14 1 -0.000025388 -0.000042448 0.000175256 15 8 0.002884058 0.000000166 0.000040457 16 8 -0.000818682 0.000000199 -0.002064116 17 16 0.000850642 0.000000033 0.000203400 18 1 -0.000032227 0.000087371 0.000148276 19 1 -0.000032215 -0.000087409 0.000148260 ------------------------------------------------------------------- Cartesian Forces: Max 0.002884058 RMS 0.000648446 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005338311 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 11.96217 # 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 -0.706785 -0.711830 -0.327369 2 6 0 -0.706880 0.711805 -0.327220 3 6 0 -1.890593 1.412050 -0.123095 4 6 0 -3.076810 0.697166 0.106973 5 6 0 -3.076717 -0.697599 0.106827 6 6 0 -1.890404 -1.412276 -0.123391 7 6 0 0.651221 -1.324403 -0.432208 8 6 0 0.651045 1.324580 -0.431930 9 1 0 -1.897369 2.500241 -0.119260 10 1 0 -4.001680 1.241430 0.295089 11 1 0 -4.001515 -1.242025 0.294828 12 1 0 -1.897036 -2.500469 -0.119784 13 1 0 0.745894 -2.248900 0.168378 14 1 0 0.745595 2.248964 0.168849 15 8 0 1.715154 -0.000052 1.587877 16 8 0 2.958727 0.000256 -0.568123 17 16 0 1.701193 0.000098 0.142795 18 1 0 0.887375 1.645726 -1.464810 19 1 0 0.887595 -1.645301 -1.465155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423635 0.000000 3 C 2.440081 1.390391 0.000000 4 C 2.791226 2.409421 1.403960 0.000000 5 C 2.409421 2.791227 2.431126 1.394765 0.000000 6 C 1.390391 2.440081 2.824327 2.431126 1.403960 7 C 1.493458 2.449817 3.747605 4.275006 3.818503 8 C 2.449817 1.493458 2.561826 3.818503 4.275006 9 H 3.431939 2.158476 1.088219 2.166412 3.415869 10 H 3.880595 3.394625 2.158861 1.089493 2.156578 11 H 3.394625 3.880595 3.416836 2.156578 1.089493 12 H 2.158476 3.431939 3.912526 3.415868 2.166412 13 H 2.172239 3.334957 4.520904 4.826608 4.125855 14 H 3.334957 2.172239 2.781212 4.125855 4.826608 15 O 3.168688 3.168687 4.233540 5.063804 5.063804 16 O 3.741792 3.741792 5.070218 6.113031 6.113031 17 S 2.554653 2.554653 3.868492 4.828716 4.828716 18 H 3.064832 2.169786 3.093851 4.368642 4.865722 19 H 2.169786 3.064832 4.343598 4.865721 4.368642 6 7 8 9 10 6 C 0.000000 7 C 2.561826 0.000000 8 C 3.747605 2.648983 0.000000 9 H 3.912526 4.606642 2.823890 0.000000 10 H 3.416836 5.363017 4.709917 2.486849 0.000000 11 H 2.158861 4.709917 5.363017 4.313172 2.483455 12 H 1.088219 2.823890 4.606642 5.000710 4.313172 13 H 2.781211 1.106508 3.624793 5.442786 5.893888 14 H 4.520904 3.624793 1.106508 2.670469 4.854655 15 O 4.233541 2.639432 2.639431 4.713396 5.991224 16 O 5.070218 2.664165 2.664166 5.480244 7.122704 17 S 3.868492 1.785321 1.785321 4.389651 5.838395 18 H 4.343598 3.153364 1.107171 3.208661 5.211868 19 H 3.093850 1.107171 3.153364 5.172328 5.944466 11 12 13 14 15 11 H 0.000000 12 H 2.486849 0.000000 13 H 4.854655 2.670469 0.000000 14 H 5.893888 5.442786 4.497863 0.000000 15 O 5.991224 4.713397 2.830505 2.830504 0.000000 16 O 7.122704 5.480243 3.240025 3.240026 2.488937 17 S 5.838395 4.389651 2.443613 2.443612 1.445149 18 H 5.944466 5.172328 4.225569 1.747238 3.565487 19 H 5.211868 3.208661 1.747238 4.225569 3.565488 16 17 18 19 16 O 0.000000 17 S 1.444575 0.000000 18 H 2.793227 2.440243 0.000000 19 H 2.793226 2.440243 3.291027 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4881316 0.7064282 0.6296771 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6997041653 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000303 0.000000 0.000257 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.958192108042E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.46D-04 Max=7.98D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.81D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.51D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.87D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.52D-09 Max=3.18D-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 -0.000172385 0.000000533 0.000835920 2 6 -0.000172384 -0.000000738 0.000835914 3 6 -0.000345398 -0.000036526 -0.000141909 4 6 -0.000547546 0.000011884 -0.001252143 5 6 -0.000547548 -0.000011687 -0.001252144 6 6 -0.000345409 0.000036510 -0.000141899 7 6 -0.000182541 -0.000124232 0.001324714 8 6 -0.000182559 0.000123920 0.001324730 9 1 -0.000028477 -0.000003104 -0.000013215 10 1 -0.000048505 -0.000004036 -0.000183418 11 1 -0.000048505 0.000004069 -0.000183417 12 1 -0.000028478 0.000003103 -0.000013214 13 1 -0.000024817 0.000042858 0.000170366 14 1 -0.000024811 -0.000042896 0.000170355 15 8 0.002784268 0.000000168 0.000013615 16 8 -0.000827624 0.000000178 -0.001985110 17 16 0.000804234 0.000000032 0.000198976 18 1 -0.000030763 0.000084894 0.000145947 19 1 -0.000030752 -0.000084931 0.000145931 ------------------------------------------------------------------- Cartesian Forces: Max 0.002784268 RMS 0.000626065 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005574706 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 12.20640 # 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 -0.708038 -0.711744 -0.320585 2 6 0 -0.708133 0.711717 -0.320436 3 6 0 -1.893332 1.411915 -0.124279 4 6 0 -3.081298 0.697180 0.096783 5 6 0 -3.081205 -0.697611 0.096636 6 6 0 -1.893144 -1.412141 -0.124575 7 6 0 0.649666 -1.325373 -0.421358 8 6 0 0.649489 1.325548 -0.421080 9 1 0 -1.900086 2.500116 -0.120564 10 1 0 -4.007610 1.241469 0.277571 11 1 0 -4.007445 -1.242060 0.277310 12 1 0 -1.899753 -2.500343 -0.121088 13 1 0 0.743525 -2.245865 0.185709 14 1 0 0.743226 2.245925 0.186179 15 8 0 1.732181 -0.000051 1.588218 16 8 0 2.953844 0.000257 -0.580412 17 16 0 1.703517 0.000098 0.143355 18 1 0 0.884658 1.654462 -1.451913 19 1 0 0.884879 -1.654040 -1.452260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423461 0.000000 3 C 2.439956 1.390487 0.000000 4 C 2.791349 2.409605 1.403915 0.000000 5 C 2.409605 2.791349 2.431038 1.394791 0.000000 6 C 1.390487 2.439956 2.824057 2.431038 1.403915 7 C 1.493336 2.450211 3.748045 4.275427 3.818612 8 C 2.450211 1.493337 2.561541 3.818612 4.275427 9 H 3.431768 2.158489 1.088228 2.166351 3.415798 10 H 3.880723 3.394820 2.158867 1.089490 2.156616 11 H 3.394820 3.880723 3.416773 2.156616 1.089490 12 H 2.158489 3.431768 3.912265 3.415798 2.166351 13 H 2.171842 3.333285 4.519786 4.826873 4.127177 14 H 3.333285 2.171842 2.782696 4.127177 4.826873 15 O 3.178790 3.178789 4.250957 5.087247 5.087248 16 O 3.739496 3.739496 5.069117 6.112874 6.112874 17 S 2.556864 2.556864 3.873264 4.835550 4.835550 18 H 3.068471 2.169330 3.088474 4.363904 4.863983 19 H 2.169330 3.068471 4.345351 4.863983 4.363904 6 7 8 9 10 6 C 0.000000 7 C 2.561540 0.000000 8 C 3.748045 2.650920 0.000000 9 H 3.912265 4.607176 2.823164 0.000000 10 H 3.416773 5.363524 4.709964 2.486838 0.000000 11 H 2.158867 4.709964 5.363525 4.313137 2.483529 12 H 1.088228 2.823164 4.607176 5.000459 4.313137 13 H 2.782696 1.106637 3.623814 5.441215 5.894339 14 H 4.519787 3.623814 1.106637 2.673164 4.856721 15 O 4.250957 2.639453 2.639453 4.729073 6.017007 16 O 5.069117 2.663049 2.663049 5.479178 7.123102 17 S 3.873264 1.785042 1.785042 4.393825 5.846023 18 H 4.345351 3.161753 1.107297 3.200379 5.205379 19 H 3.088474 1.107297 3.161753 5.175563 5.942452 11 12 13 14 15 11 H 0.000000 12 H 2.486838 0.000000 13 H 4.856721 2.673164 0.000000 14 H 5.894339 5.441215 4.491791 0.000000 15 O 6.017007 4.729073 2.826333 2.826332 0.000000 16 O 7.123102 5.479177 3.243072 3.243072 2.489060 17 S 5.846023 4.393824 2.442894 2.442894 1.445147 18 H 5.942452 5.175563 4.232527 1.747335 3.563440 19 H 5.205379 3.200379 1.747335 4.232526 3.563440 16 17 18 19 16 O 0.000000 17 S 1.444700 0.000000 18 H 2.788805 2.439740 0.000000 19 H 2.788805 2.439740 3.308503 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4903764 0.7049201 0.6282115 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6148868347 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000297 0.000000 0.000265 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.961362417253E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.47D-04 Max=8.08D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.80D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.49D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.55D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.84D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.51D-09 Max=3.13D-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 -0.000166443 0.000000094 0.000803170 2 6 -0.000166443 -0.000000290 0.000803169 3 6 -0.000326605 -0.000035724 -0.000140219 4 6 -0.000511763 0.000011834 -0.001208085 5 6 -0.000511763 -0.000011644 -0.001208088 6 6 -0.000326613 0.000035711 -0.000140209 7 6 -0.000175660 -0.000119887 0.001288374 8 6 -0.000175677 0.000119588 0.001288392 9 1 -0.000026891 -0.000003040 -0.000013045 10 1 -0.000044440 -0.000003999 -0.000176657 11 1 -0.000044441 0.000004030 -0.000176656 12 1 -0.000026892 0.000003039 -0.000013045 13 1 -0.000024225 0.000043269 0.000165413 14 1 -0.000024219 -0.000043306 0.000165404 15 8 0.002685666 0.000000169 -0.000011940 16 8 -0.000834515 0.000000162 -0.001907378 17 16 0.000759639 0.000000030 0.000194275 18 1 -0.000029363 0.000082369 0.000143571 19 1 -0.000029352 -0.000082404 0.000143555 ------------------------------------------------------------------- Cartesian Forces: Max 0.002685666 RMS 0.000604089 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005827094 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 12.45063 # 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 -0.709287 -0.711658 -0.313834 2 6 0 -0.709381 0.711629 -0.313685 3 6 0 -1.896012 1.411782 -0.125490 4 6 0 -3.085646 0.697195 0.086601 5 6 0 -3.085554 -0.697624 0.086455 6 6 0 -1.895824 -1.412008 -0.125786 7 6 0 0.648112 -1.326339 -0.410431 8 6 0 0.647936 1.326511 -0.410153 9 1 0 -1.902742 2.499992 -0.121896 10 1 0 -4.013336 1.241506 0.260094 11 1 0 -4.013171 -1.242095 0.259834 12 1 0 -1.902409 -2.500219 -0.122420 13 1 0 0.741136 -2.242718 0.203187 14 1 0 0.740837 2.242774 0.203657 15 8 0 1.749191 -0.000050 1.588417 16 8 0 2.948749 0.000258 -0.592652 17 16 0 1.705781 0.000098 0.143920 18 1 0 0.881991 1.663277 -1.438836 19 1 0 0.882212 -1.662858 -1.439184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423287 0.000000 3 C 2.439834 1.390584 0.000000 4 C 2.791469 2.409787 1.403869 0.000000 5 C 2.409787 2.791469 2.430951 1.394819 0.000000 6 C 1.390584 2.439834 2.823790 2.430951 1.403869 7 C 1.493216 2.450605 3.748475 4.275826 3.818696 8 C 2.450605 1.493217 2.561245 3.818696 4.275826 9 H 3.431599 2.158502 1.088236 2.166290 3.415728 10 H 3.880849 3.395012 2.158872 1.089488 2.156654 11 H 3.395012 3.880849 3.416709 2.156654 1.089488 12 H 2.158502 3.431599 3.912008 3.415728 2.166290 13 H 2.171446 3.331565 4.518622 4.827105 4.128498 14 H 3.331565 2.171446 2.784216 4.128498 4.827105 15 O 3.188896 3.188896 4.268284 5.110504 5.110504 16 O 3.737083 3.737083 5.067776 6.112368 6.112368 17 S 2.559041 2.559041 3.877931 4.842211 4.842211 18 H 3.072150 2.168885 3.083087 4.359176 4.862280 19 H 2.168885 3.072151 4.347152 4.862280 4.359176 6 7 8 9 10 6 C 0.000000 7 C 2.561245 0.000000 8 C 3.748475 2.652850 0.000000 9 H 3.912008 4.607702 2.822429 0.000000 10 H 3.416709 5.364004 4.709980 2.486827 0.000000 11 H 2.158872 4.709980 5.364004 4.313101 2.483602 12 H 1.088236 2.822429 4.607702 5.000211 4.313101 13 H 2.784216 1.106766 3.622743 5.439583 5.894749 14 H 4.518622 3.622743 1.106766 2.675940 4.858795 15 O 4.268284 2.639471 2.639471 4.744680 6.042567 16 O 5.067776 2.661953 2.661953 5.477887 7.123097 17 S 3.877931 1.784770 1.784770 4.397904 5.853452 18 H 4.347152 3.170192 1.107421 3.192046 5.198892 19 H 3.083087 1.107421 3.170192 5.178854 5.940478 11 12 13 14 15 11 H 0.000000 12 H 2.486827 0.000000 13 H 4.858795 2.675940 0.000000 14 H 5.894749 5.439583 4.485492 0.000000 15 O 6.042568 4.744680 2.822162 2.822162 0.000000 16 O 7.123097 5.477886 3.246207 3.246207 2.489177 17 S 5.853452 4.397904 2.442188 2.442188 1.445149 18 H 5.940478 5.178854 4.239443 1.747433 3.561313 19 H 5.198892 3.192046 1.747433 4.239443 3.561313 16 17 18 19 16 O 0.000000 17 S 1.444821 0.000000 18 H 2.784448 2.439244 0.000000 19 H 2.784447 2.439244 3.326135 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4925357 0.7034516 0.6267849 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5321566690 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000291 0.000000 0.000272 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.964422776825E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.48D-04 Max=8.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.79D-05 Max=4.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.47D-06 Max=7.85D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.82D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.81D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-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 -0.000160513 -0.000000355 0.000771277 2 6 -0.000160513 0.000000169 0.000771274 3 6 -0.000308394 -0.000034932 -0.000138272 4 6 -0.000477518 0.000011772 -0.001164825 5 6 -0.000477517 -0.000011589 -0.001164826 6 6 -0.000308401 0.000034919 -0.000138264 7 6 -0.000168860 -0.000115518 0.001252038 8 6 -0.000168876 0.000115230 0.001252060 9 1 -0.000025356 -0.000002977 -0.000012848 10 1 -0.000040566 -0.000003963 -0.000170042 11 1 -0.000040567 0.000003994 -0.000170041 12 1 -0.000025357 0.000002976 -0.000012847 13 1 -0.000023621 0.000043641 0.000160417 14 1 -0.000023616 -0.000043677 0.000160407 15 8 0.002588336 0.000000168 -0.000036182 16 8 -0.000839434 0.000000147 -0.001830967 17 16 0.000716806 0.000000028 0.000189356 18 1 -0.000028022 0.000079798 0.000141150 19 1 -0.000028012 -0.000079832 0.000141134 ------------------------------------------------------------------- Cartesian Forces: Max 0.002588336 RMS 0.000582522 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006096447 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 12.69486 # 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 -0.710530 -0.711573 -0.307115 2 6 0 -0.710625 0.711542 -0.306966 3 6 0 -1.898631 1.411650 -0.126725 4 6 0 -3.089856 0.697210 0.076428 5 6 0 -3.089763 -0.697637 0.076282 6 6 0 -1.898443 -1.411876 -0.127021 7 6 0 0.646562 -1.327300 -0.399428 8 6 0 0.646385 1.327470 -0.399149 9 1 0 -1.905334 2.499869 -0.123254 10 1 0 -4.018859 1.241543 0.242659 11 1 0 -4.018693 -1.242129 0.242399 12 1 0 -1.905001 -2.500097 -0.123779 13 1 0 0.738726 -2.239455 0.220808 14 1 0 0.738428 2.239507 0.221277 15 8 0 1.766181 -0.000049 1.588471 16 8 0 2.943445 0.000259 -0.604840 17 16 0 1.707987 0.000099 0.144490 18 1 0 0.879372 1.672166 -1.425578 19 1 0 0.879595 -1.671750 -1.425928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423115 0.000000 3 C 2.439713 1.390682 0.000000 4 C 2.791588 2.409966 1.403821 0.000000 5 C 2.409966 2.791588 2.430864 1.394847 0.000000 6 C 1.390682 2.439713 2.823526 2.430864 1.403821 7 C 1.493098 2.450997 3.748896 4.276202 3.818757 8 C 2.450997 1.493098 2.560939 3.818757 4.276202 9 H 3.431431 2.158516 1.088245 2.166228 3.415660 10 H 3.880973 3.395203 2.158876 1.089485 2.156692 11 H 3.395203 3.880973 3.416645 2.156692 1.089485 12 H 2.158516 3.431431 3.911753 3.415660 2.166228 13 H 2.171053 3.329797 4.517411 4.827306 4.129821 14 H 3.329797 2.171053 2.785773 4.129821 4.827306 15 O 3.199002 3.199002 4.285515 5.133570 5.133570 16 O 3.734552 3.734552 5.066194 6.111513 6.111513 17 S 2.561181 2.561181 3.882490 4.848701 4.848701 18 H 3.075867 2.168451 3.077692 4.354461 4.860616 19 H 2.168451 3.075867 4.349003 4.860616 4.354461 6 7 8 9 10 6 C 0.000000 7 C 2.560939 0.000000 8 C 3.748896 2.654771 0.000000 9 H 3.911753 4.608218 2.821686 0.000000 10 H 3.416645 5.364456 4.709969 2.486818 0.000000 11 H 2.158876 4.709969 5.364456 4.313066 2.483673 12 H 1.088245 2.821686 4.608218 4.999966 4.313066 13 H 2.785773 1.106893 3.621578 5.437888 5.895120 14 H 4.517411 3.621578 1.106893 2.678800 4.860881 15 O 4.285516 2.639486 2.639486 4.760212 6.067903 16 O 5.066194 2.660879 2.660880 5.476370 7.122690 17 S 3.882490 1.784505 1.784505 4.401889 5.860682 18 H 4.349003 3.178677 1.107544 3.183665 5.192409 19 H 3.077692 1.107544 3.178677 5.182200 5.938544 11 12 13 14 15 11 H 0.000000 12 H 2.486818 0.000000 13 H 4.860881 2.678800 0.000000 14 H 5.895120 5.437888 4.478962 0.000000 15 O 6.067903 4.760212 2.817997 2.817997 0.000000 16 O 7.122690 5.476370 3.249431 3.249431 2.489289 17 S 5.860682 4.401889 2.441494 2.441494 1.445153 18 H 5.938544 5.182200 4.246310 1.747533 3.559104 19 H 5.192409 3.183665 1.747533 4.246310 3.559104 16 17 18 19 16 O 0.000000 17 S 1.444939 0.000000 18 H 2.780159 2.438755 0.000000 19 H 2.780158 2.438755 3.343917 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4946114 0.7020226 0.6253973 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4515181240 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000285 0.000000 0.000279 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967375132302E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.50D-04 Max=8.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.78D-05 Max=4.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.44D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=6.78D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-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 -0.000154607 -0.000000812 0.000740208 2 6 -0.000154607 0.000000634 0.000740207 3 6 -0.000290772 -0.000034150 -0.000136103 4 6 -0.000444767 0.000011704 -0.001122349 5 6 -0.000444766 -0.000011526 -0.001122353 6 6 -0.000290778 0.000034140 -0.000136093 7 6 -0.000162147 -0.000111135 0.001215742 8 6 -0.000162162 0.000110857 0.001215765 9 1 -0.000023872 -0.000002914 -0.000012626 10 1 -0.000036879 -0.000003929 -0.000163568 11 1 -0.000036879 0.000003959 -0.000163568 12 1 -0.000023873 0.000002914 -0.000012625 13 1 -0.000023008 0.000043973 0.000155382 14 1 -0.000023002 -0.000044009 0.000155373 15 8 0.002492348 0.000000167 -0.000059099 16 8 -0.000842455 0.000000136 -0.001755915 17 16 0.000675695 0.000000025 0.000184263 18 1 -0.000026739 0.000077188 0.000138687 19 1 -0.000026729 -0.000077221 0.000138671 ------------------------------------------------------------------- Cartesian Forces: Max 0.002492348 RMS 0.000561362 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006384019 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 12.93909 # 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 -0.711768 -0.711488 -0.300429 2 6 0 -0.711862 0.711456 -0.300279 3 6 0 -1.901189 1.411520 -0.127986 4 6 0 -3.093927 0.697226 0.066264 5 6 0 -3.093834 -0.697652 0.066118 6 6 0 -1.901001 -1.411746 -0.128282 7 6 0 0.645015 -1.328256 -0.388350 8 6 0 0.644838 1.328423 -0.388072 9 1 0 -1.907863 2.499748 -0.124638 10 1 0 -4.024180 1.241579 0.225266 11 1 0 -4.024015 -1.242162 0.225005 12 1 0 -1.907530 -2.499976 -0.125162 13 1 0 0.736297 -2.236074 0.238568 14 1 0 0.735999 2.236122 0.239037 15 8 0 1.783148 -0.000048 1.588378 16 8 0 2.937931 0.000260 -0.616972 17 16 0 1.710134 0.000099 0.145063 18 1 0 0.876801 1.681127 -1.412139 19 1 0 0.877025 -1.680714 -1.412491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422943 0.000000 3 C 2.439594 1.390781 0.000000 4 C 2.791706 2.410143 1.403771 0.000000 5 C 2.410143 2.791706 2.430778 1.394877 0.000000 6 C 1.390781 2.439594 2.823266 2.430778 1.403771 7 C 1.492981 2.451387 3.749309 4.276557 3.818795 8 C 2.451387 1.492981 2.560626 3.818795 4.276557 9 H 3.431265 2.158531 1.088254 2.166167 3.415594 10 H 3.881095 3.395390 2.158879 1.089483 2.156731 11 H 3.395390 3.881095 3.416580 2.156731 1.089483 12 H 2.158531 3.431265 3.911502 3.415594 2.166167 13 H 2.170662 3.327981 4.516153 4.827479 4.131149 14 H 3.327981 2.170662 2.787371 4.131149 4.827479 15 O 3.209103 3.209103 4.302647 5.156441 5.156441 16 O 3.731901 3.731901 5.064370 6.110310 6.110310 17 S 2.563284 2.563284 3.886942 4.855018 4.855018 18 H 3.079619 2.168028 3.072290 4.349761 4.858989 19 H 2.168028 3.079619 4.350901 4.858989 4.349761 6 7 8 9 10 6 C 0.000000 7 C 2.560626 0.000000 8 C 3.749309 2.656679 0.000000 9 H 3.911502 4.608725 2.820936 0.000000 10 H 3.416580 5.364882 4.709931 2.486809 0.000000 11 H 2.158879 4.709931 5.364882 4.313032 2.483742 12 H 1.088254 2.820936 4.608725 4.999724 4.313032 13 H 2.787371 1.107020 3.620316 5.436130 5.895455 14 H 4.516153 3.620316 1.107020 2.681747 4.862984 15 O 4.302647 2.639496 2.639496 4.775664 6.093010 16 O 5.064370 2.659828 2.659828 5.474628 7.121883 17 S 3.886942 1.784246 1.784246 4.405779 5.867714 18 H 4.350901 3.187202 1.107664 3.175241 5.185934 19 H 3.072290 1.107664 3.187202 5.185598 5.936654 11 12 13 14 15 11 H 0.000000 12 H 2.486809 0.000000 13 H 4.862984 2.681747 0.000000 14 H 5.895455 5.436130 4.472197 0.000000 15 O 6.093010 4.775664 2.813841 2.813841 0.000000 16 O 7.121883 5.474628 3.252742 3.252742 2.489396 17 S 5.867714 4.405779 2.440814 2.440814 1.445161 18 H 5.936654 5.185598 4.253121 1.747634 3.556813 19 H 5.185934 3.175240 1.747634 4.253121 3.556813 16 17 18 19 16 O 0.000000 17 S 1.445054 0.000000 18 H 2.775943 2.438273 0.000000 19 H 2.775943 2.438273 3.361841 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4966053 0.7006328 0.6240482 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3729750304 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000278 0.000000 0.000287 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.970221426079E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.51D-04 Max=8.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.77D-05 Max=4.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.42D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.59D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.75D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.19D-08 Max=1.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.49D-09 Max=3.12D-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 -0.000148738 -0.000001272 0.000709944 2 6 -0.000148738 0.000001102 0.000709943 3 6 -0.000273737 -0.000033379 -0.000133735 4 6 -0.000413473 0.000011625 -0.001080657 5 6 -0.000413471 -0.000011453 -0.001080658 6 6 -0.000273742 0.000033370 -0.000133728 7 6 -0.000155529 -0.000106749 0.001179515 8 6 -0.000155543 0.000106480 0.001179537 9 1 -0.000022440 -0.000002853 -0.000012384 10 1 -0.000033371 -0.000003896 -0.000157234 11 1 -0.000033372 0.000003924 -0.000157233 12 1 -0.000022440 0.000002852 -0.000012383 13 1 -0.000022386 0.000044265 0.000150316 14 1 -0.000022381 -0.000044299 0.000150306 15 8 0.002397757 0.000000164 -0.000080684 16 8 -0.000843650 0.000000125 -0.001682258 17 16 0.000636267 0.000000024 0.000179038 18 1 -0.000025511 0.000074543 0.000136184 19 1 -0.000025501 -0.000074575 0.000136168 ------------------------------------------------------------------- Cartesian Forces: Max 0.002397757 RMS 0.000540609 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006691044 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 13.18332 # 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 -0.712998 -0.711403 -0.293773 2 6 0 -0.713093 0.711370 -0.293624 3 6 0 -1.903684 1.411392 -0.129269 4 6 0 -3.097860 0.697242 0.056110 5 6 0 -3.097767 -0.697666 0.055964 6 6 0 -1.903496 -1.411618 -0.129565 7 6 0 0.643472 -1.329205 -0.377199 8 6 0 0.643295 1.329369 -0.376920 9 1 0 -1.910327 2.499629 -0.126046 10 1 0 -4.029301 1.241615 0.207914 11 1 0 -4.029135 -1.242195 0.207653 12 1 0 -1.909994 -2.499857 -0.126570 13 1 0 0.733850 -2.232573 0.256463 14 1 0 0.733553 2.232617 0.256930 15 8 0 1.800088 -0.000046 1.588138 16 8 0 2.932208 0.000261 -0.629047 17 16 0 1.712222 0.000099 0.145639 18 1 0 0.874278 1.690155 -1.398520 19 1 0 0.874503 -1.689745 -1.398874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422773 0.000000 3 C 2.439478 1.390881 0.000000 4 C 2.791821 2.410317 1.403721 0.000000 5 C 2.410317 2.791821 2.430694 1.394908 0.000000 6 C 1.390881 2.439478 2.823010 2.430694 1.403721 7 C 1.492866 2.451774 3.749712 4.276892 3.818814 8 C 2.451774 1.492866 2.560305 3.818814 4.276892 9 H 3.431101 2.158546 1.088262 2.166106 3.415529 10 H 3.881215 3.395576 2.158880 1.089480 2.156769 11 H 3.395576 3.881215 3.416516 2.156769 1.089480 12 H 2.158546 3.431101 3.911254 3.415529 2.166106 13 H 2.170274 3.326115 4.514849 4.827625 4.132485 14 H 3.326115 2.170274 2.789011 4.132485 4.827625 15 O 3.219196 3.219195 4.319673 5.179114 5.179114 16 O 3.729128 3.729129 5.062303 6.108759 6.108759 17 S 2.565348 2.565348 3.891285 4.861164 4.861164 18 H 3.083406 2.167616 3.066884 4.345078 4.857402 19 H 2.167616 3.083406 4.352846 4.857402 4.345078 6 7 8 9 10 6 C 0.000000 7 C 2.560305 0.000000 8 C 3.749712 2.658574 0.000000 9 H 3.911254 4.609222 2.820182 0.000000 10 H 3.416516 5.365284 4.709870 2.486801 0.000000 11 H 2.158880 4.709870 5.365284 4.312997 2.483809 12 H 1.088262 2.820182 4.609222 4.999485 4.312997 13 H 2.789011 1.107145 3.618951 5.434310 5.895757 14 H 4.514849 3.618951 1.107145 2.684785 4.865107 15 O 4.319673 2.639502 2.639502 4.791031 6.117885 16 O 5.062303 2.658800 2.658800 5.472659 7.120678 17 S 3.891285 1.783994 1.783994 4.409572 5.874549 18 H 4.352846 3.195763 1.107784 3.166775 5.179469 19 H 3.066884 1.107784 3.195763 5.189048 5.934806 11 12 13 14 15 11 H 0.000000 12 H 2.486801 0.000000 13 H 4.865107 2.684785 0.000000 14 H 5.895757 5.434310 4.465191 0.000000 15 O 6.117885 4.791032 2.809697 2.809697 0.000000 16 O 7.120678 5.472658 3.256141 3.256141 2.489499 17 S 5.874549 4.409572 2.440147 2.440147 1.445172 18 H 5.934806 5.189048 4.259869 1.747737 3.554438 19 H 5.179469 3.166774 1.747737 4.259869 3.554438 16 17 18 19 16 O 0.000000 17 S 1.445166 0.000000 18 H 2.771805 2.437800 0.000000 19 H 2.771805 2.437800 3.379900 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4985192 0.6992823 0.6227376 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2965311408 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000272 0.000000 0.000294 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.972963595310E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.52D-04 Max=8.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.76D-05 Max=4.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.40D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.60D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.72D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.48D-09 Max=3.12D-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 -0.000142929 -0.000001758 0.000680464 2 6 -0.000142929 0.000001596 0.000680463 3 6 -0.000257258 -0.000032615 -0.000131198 4 6 -0.000383613 0.000011511 -0.001039737 5 6 -0.000383612 -0.000011343 -0.001039742 6 6 -0.000257263 0.000032608 -0.000131189 7 6 -0.000149014 -0.000102371 0.001143388 8 6 -0.000149027 0.000102110 0.001143409 9 1 -0.000021056 -0.000002793 -0.000012123 10 1 -0.000030044 -0.000003862 -0.000151034 11 1 -0.000030045 0.000003889 -0.000151034 12 1 -0.000021057 0.000002792 -0.000012122 13 1 -0.000021759 0.000044514 0.000145222 14 1 -0.000021753 -0.000044547 0.000145212 15 8 0.002304614 0.000000161 -0.000100930 16 8 -0.000843104 0.000000116 -0.001610014 17 16 0.000598514 0.000000021 0.000173695 18 1 -0.000024338 0.000071866 0.000133643 19 1 -0.000024328 -0.000071897 0.000133629 ------------------------------------------------------------------- Cartesian Forces: Max 0.002304614 RMS 0.000520262 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007018769 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 13.42755 # 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 -0.714221 -0.711320 -0.287149 2 6 0 -0.714316 0.711285 -0.287000 3 6 0 -1.906116 1.411265 -0.130576 4 6 0 -3.101655 0.697259 0.045966 5 6 0 -3.101562 -0.697681 0.045819 6 6 0 -1.905928 -1.411492 -0.130872 7 6 0 0.641932 -1.330145 -0.365976 8 6 0 0.641755 1.330307 -0.365697 9 1 0 -1.912726 2.499511 -0.127476 10 1 0 -4.034223 1.241649 0.190603 11 1 0 -4.034057 -1.242226 0.190342 12 1 0 -1.912393 -2.499739 -0.128000 13 1 0 0.731386 -2.228950 0.274487 14 1 0 0.731089 2.228990 0.274954 15 8 0 1.816998 -0.000045 1.587748 16 8 0 2.926276 0.000262 -0.641062 17 16 0 1.714251 0.000099 0.146219 18 1 0 0.871801 1.699246 -1.384720 19 1 0 0.872027 -1.698840 -1.385076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422605 0.000000 3 C 2.439364 1.390982 0.000000 4 C 2.791935 2.410488 1.403669 0.000000 5 C 2.410488 2.791935 2.430610 1.394940 0.000000 6 C 1.390982 2.439364 2.822757 2.430610 1.403669 7 C 1.492752 2.452158 3.750106 4.277208 3.818814 8 C 2.452158 1.492752 2.559977 3.818814 4.277208 9 H 3.430940 2.158562 1.088270 2.166045 3.415465 10 H 3.881333 3.395758 2.158880 1.089478 2.156808 11 H 3.395758 3.881333 3.416451 2.156808 1.089478 12 H 2.158562 3.430940 3.911011 3.415465 2.166045 13 H 2.169888 3.324200 4.513498 4.827746 4.133832 14 H 3.324200 2.169889 2.790695 4.133832 4.827746 15 O 3.229275 3.229275 4.336590 5.201584 5.201584 16 O 3.726234 3.726234 5.059994 6.106862 6.106862 17 S 2.567372 2.567372 3.895519 4.867138 4.867139 18 H 3.087225 2.167215 3.061475 4.340414 4.855854 19 H 2.167215 3.087225 4.354837 4.855854 4.340414 6 7 8 9 10 6 C 0.000000 7 C 2.559977 0.000000 8 C 3.750106 2.660452 0.000000 9 H 3.911011 4.609710 2.819426 0.000000 10 H 3.416451 5.365662 4.709787 2.486793 0.000000 11 H 2.158880 4.709787 5.365662 4.312963 2.483875 12 H 1.088270 2.819426 4.609710 4.999251 4.312963 13 H 2.790695 1.107269 3.617483 5.432426 5.896026 14 H 4.513498 3.617483 1.107269 2.687916 4.867253 15 O 4.336590 2.639504 2.639504 4.806310 6.142524 16 O 5.059994 2.657796 2.657796 5.470462 7.119076 17 S 3.895519 1.783749 1.783749 4.413268 5.881188 18 H 4.354837 3.204355 1.107901 3.158271 5.173017 19 H 3.061475 1.107901 3.204355 5.192549 5.933003 11 12 13 14 15 11 H 0.000000 12 H 2.486793 0.000000 13 H 4.867253 2.687916 0.000000 14 H 5.896026 5.432426 4.457940 0.000000 15 O 6.142524 4.806310 2.805570 2.805570 0.000000 16 O 7.119076 5.470462 3.259625 3.259625 2.489596 17 S 5.881188 4.413268 2.439495 2.439495 1.445186 18 H 5.933003 5.192549 4.266546 1.747840 3.551979 19 H 5.173017 3.158271 1.747840 4.266546 3.551979 16 17 18 19 16 O 0.000000 17 S 1.445273 0.000000 18 H 2.767751 2.437334 0.000000 19 H 2.767750 2.437334 3.398087 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5003548 0.6979709 0.6214652 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2221888017 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000266 0.000000 0.000301 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.975603569513E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=8.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.75D-05 Max=4.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.37D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.61D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.70D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-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 -0.000137164 -0.000002225 0.000651755 2 6 -0.000137164 0.000002069 0.000651756 3 6 -0.000241396 -0.000031868 -0.000128498 4 6 -0.000355120 0.000011417 -0.000999598 5 6 -0.000355119 -0.000011254 -0.000999597 6 6 -0.000241400 0.000031863 -0.000128491 7 6 -0.000142600 -0.000098005 0.001107378 8 6 -0.000142613 0.000097753 0.001107399 9 1 -0.000019726 -0.000002733 -0.000011848 10 1 -0.000026881 -0.000003829 -0.000144973 11 1 -0.000026881 0.000003856 -0.000144971 12 1 -0.000019727 0.000002733 -0.000011847 13 1 -0.000021125 0.000044719 0.000140109 14 1 -0.000021119 -0.000044751 0.000140100 15 8 0.002212968 0.000000157 -0.000119851 16 8 -0.000840842 0.000000108 -0.001539225 17 16 0.000562328 0.000000020 0.000168283 18 1 -0.000023214 0.000069161 0.000131067 19 1 -0.000023205 -0.000069192 0.000131052 ------------------------------------------------------------------- Cartesian Forces: Max 0.002212968 RMS 0.000500319 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007369367 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 13.67177 # 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 -0.715435 -0.711237 -0.280555 2 6 0 -0.715530 0.711201 -0.280406 3 6 0 -1.908484 1.411141 -0.131905 4 6 0 -3.105313 0.697276 0.035832 5 6 0 -3.105220 -0.697697 0.035685 6 6 0 -1.908296 -1.411368 -0.132201 7 6 0 0.640397 -1.331076 -0.354682 8 6 0 0.640220 1.331236 -0.354403 9 1 0 -1.915059 2.499396 -0.128928 10 1 0 -4.038947 1.241682 0.173334 11 1 0 -4.038782 -1.242256 0.173073 12 1 0 -1.914726 -2.499624 -0.129452 13 1 0 0.728906 -2.225202 0.292637 14 1 0 0.728609 2.225238 0.293104 15 8 0 1.833873 -0.000044 1.587207 16 8 0 2.920136 0.000263 -0.653014 17 16 0 1.716221 0.000099 0.146801 18 1 0 0.869370 1.708398 -1.370739 19 1 0 0.869597 -1.707995 -1.371097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422438 0.000000 3 C 2.439253 1.391082 0.000000 4 C 2.792047 2.410656 1.403616 0.000000 5 C 2.410656 2.792047 2.430527 1.394973 0.000000 6 C 1.391082 2.439253 2.822509 2.430527 1.403616 7 C 1.492641 2.452540 3.750491 4.277506 3.818796 8 C 2.452540 1.492641 2.559645 3.818796 4.277506 9 H 3.430780 2.158578 1.088278 2.165984 3.415404 10 H 3.881448 3.395938 2.158879 1.089476 2.156846 11 H 3.395938 3.881448 3.416387 2.156846 1.089476 12 H 2.158578 3.430780 3.910771 3.415404 2.165984 13 H 2.169507 3.322233 4.512101 4.827842 4.135193 14 H 3.322234 2.169507 2.792427 4.135193 4.827842 15 O 3.239337 3.239337 4.353393 5.223847 5.223847 16 O 3.723216 3.723216 5.057441 6.104619 6.104619 17 S 2.569354 2.569354 3.899642 4.872941 4.872941 18 H 3.091074 2.166826 3.056067 4.335771 4.854347 19 H 2.166826 3.091074 4.356873 4.854347 4.335771 6 7 8 9 10 6 C 0.000000 7 C 2.559645 0.000000 8 C 3.750491 2.662312 0.000000 9 H 3.910771 4.610189 2.818668 0.000000 10 H 3.416387 5.366018 4.709685 2.486786 0.000000 11 H 2.158879 4.709685 5.366018 4.312930 2.483938 12 H 1.088278 2.818668 4.610189 4.999020 4.312930 13 H 2.792427 1.107392 3.615907 5.430479 5.896265 14 H 4.512101 3.615907 1.107392 2.691144 4.869427 15 O 4.353393 2.639501 2.639501 4.821495 6.166923 16 O 5.057441 2.656817 2.656817 5.468038 7.117079 17 S 3.899642 1.783510 1.783510 4.416866 5.887630 18 H 4.356873 3.212974 1.108016 3.149733 5.166581 19 H 3.056067 1.108016 3.212974 5.196098 5.931245 11 12 13 14 15 11 H 0.000000 12 H 2.486786 0.000000 13 H 4.869427 2.691144 0.000000 14 H 5.896265 5.430479 4.450441 0.000000 15 O 6.166923 4.821495 2.801463 2.801463 0.000000 16 O 7.117079 5.468038 3.263195 3.263195 2.489690 17 S 5.887630 4.416866 2.438857 2.438857 1.445203 18 H 5.931245 5.196097 4.273144 1.747945 3.549434 19 H 5.166581 3.149733 1.747945 4.273144 3.549434 16 17 18 19 16 O 0.000000 17 S 1.445377 0.000000 18 H 2.763783 2.436877 0.000000 19 H 2.763783 2.436877 3.416392 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5021140 0.6966984 0.6202309 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1499509368 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000259 0.000000 0.000308 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.978143268100E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.54D-04 Max=8.66D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.74D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.35D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.62D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.67D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-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 -0.000131469 -0.000002691 0.000623804 2 6 -0.000131469 0.000002543 0.000623802 3 6 -0.000226112 -0.000031135 -0.000125656 4 6 -0.000327974 0.000011317 -0.000960225 5 6 -0.000327974 -0.000011159 -0.000960232 6 6 -0.000226116 0.000031132 -0.000125648 7 6 -0.000136295 -0.000093664 0.001071516 8 6 -0.000136308 0.000093421 0.001071536 9 1 -0.000018447 -0.000002675 -0.000011561 10 1 -0.000023881 -0.000003798 -0.000139043 11 1 -0.000023882 0.000003824 -0.000139043 12 1 -0.000018448 0.000002674 -0.000011560 13 1 -0.000020488 0.000044879 0.000134980 14 1 -0.000020482 -0.000044910 0.000134971 15 8 0.002122854 0.000000154 -0.000137449 16 8 -0.000836946 0.000000101 -0.001469902 17 16 0.000527706 0.000000017 0.000162815 18 1 -0.000022139 0.000066432 0.000128455 19 1 -0.000022131 -0.000066462 0.000128441 ------------------------------------------------------------------- Cartesian Forces: Max 0.002122854 RMS 0.000480779 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007744230 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 13.91600 # 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 -0.716639 -0.711156 -0.273991 2 6 0 -0.716734 0.711118 -0.273842 3 6 0 -1.910787 1.411020 -0.133255 4 6 0 -3.108833 0.697293 0.025709 5 6 0 -3.108740 -0.697713 0.025562 6 6 0 -1.910599 -1.411246 -0.133551 7 6 0 0.638867 -1.331997 -0.343319 8 6 0 0.638690 1.332154 -0.343040 9 1 0 -1.917325 2.499283 -0.130401 10 1 0 -4.043475 1.241715 0.156107 11 1 0 -4.043309 -1.242286 0.155846 12 1 0 -1.916992 -2.499511 -0.130925 13 1 0 0.726410 -2.221328 0.310908 14 1 0 0.726114 2.221360 0.311374 15 8 0 1.850712 -0.000043 1.586513 16 8 0 2.913789 0.000264 -0.664901 17 16 0 1.718132 0.000099 0.147385 18 1 0 0.866985 1.717604 -1.356578 19 1 0 0.867213 -1.717205 -1.356938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422273 0.000000 3 C 2.439144 1.391183 0.000000 4 C 2.792157 2.410821 1.403563 0.000000 5 C 2.410821 2.792157 2.430446 1.395006 0.000000 6 C 1.391183 2.439144 2.822266 2.430446 1.403563 7 C 1.492531 2.452917 3.750867 4.277787 3.818763 8 C 2.452917 1.492531 2.559309 3.818763 4.277787 9 H 3.430623 2.158594 1.088286 2.165924 3.415344 10 H 3.881561 3.396114 2.158877 1.089474 2.156884 11 H 3.396114 3.881561 3.416323 2.156884 1.089474 12 H 2.158594 3.430623 3.910536 3.415344 2.165924 13 H 2.169129 3.320216 4.510658 4.827917 4.136569 14 H 3.320216 2.169129 2.794207 4.136569 4.827917 15 O 3.249377 3.249377 4.370077 5.245901 5.245901 16 O 3.720073 3.720073 5.054643 6.102030 6.102030 17 S 2.571294 2.571294 3.903653 4.878573 4.878573 18 H 3.094953 2.166448 3.050660 4.331152 4.852881 19 H 2.166448 3.094953 4.358953 4.852881 4.331152 6 7 8 9 10 6 C 0.000000 7 C 2.559309 0.000000 8 C 3.750867 2.664151 0.000000 9 H 3.910536 4.610657 2.817910 0.000000 10 H 3.416323 5.366353 4.709564 2.486780 0.000000 11 H 2.158877 4.709564 5.366353 4.312897 2.484000 12 H 1.088286 2.817910 4.610657 4.998793 4.312897 13 H 2.794207 1.107514 3.614219 5.428467 5.896476 14 H 4.510659 3.614219 1.107514 2.694472 4.871631 15 O 4.370078 2.639493 2.639493 4.836583 6.191079 16 O 5.054643 2.655862 2.655862 5.465387 7.114687 17 S 3.903653 1.783279 1.783279 4.420366 5.893878 18 H 4.358953 3.221615 1.108129 3.141164 5.160164 19 H 3.050660 1.108129 3.221615 5.199693 5.929533 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 4.871631 2.694472 0.000000 14 H 5.896476 5.428467 4.442688 0.000000 15 O 6.191079 4.836583 2.797379 2.797379 0.000000 16 O 7.114687 5.465387 3.266849 3.266849 2.489779 17 S 5.893878 4.420366 2.438235 2.438235 1.445222 18 H 5.929533 5.199693 4.279657 1.748050 3.546804 19 H 5.160164 3.141164 1.748050 4.279657 3.546804 16 17 18 19 16 O 0.000000 17 S 1.445478 0.000000 18 H 2.759907 2.436428 0.000000 19 H 2.759907 2.436428 3.434809 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5037982 0.6954647 0.6190344 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0798197716 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000253 0.000000 0.000315 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.980584597337E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.55D-04 Max=8.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.73D-05 Max=4.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.32D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.64D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.46D-09 Max=3.10D-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 -0.000125851 -0.000003160 0.000596591 2 6 -0.000125851 0.000003018 0.000596595 3 6 -0.000211404 -0.000030417 -0.000122684 4 6 -0.000302142 0.000011208 -0.000921632 5 6 -0.000302140 -0.000011055 -0.000921628 6 6 -0.000211408 0.000030415 -0.000122677 7 6 -0.000130103 -0.000089356 0.001035819 8 6 -0.000130115 0.000089121 0.001035838 9 1 -0.000017218 -0.000002617 -0.000011262 10 1 -0.000021041 -0.000003767 -0.000133247 11 1 -0.000021041 0.000003792 -0.000133244 12 1 -0.000017219 0.000002617 -0.000011261 13 1 -0.000019847 0.000044992 0.000129841 14 1 -0.000019841 -0.000045022 0.000129832 15 8 0.002034301 0.000000150 -0.000153734 16 8 -0.000831478 0.000000093 -0.001402058 17 16 0.000494615 0.000000017 0.000157307 18 1 -0.000021114 0.000063684 0.000125809 19 1 -0.000021105 -0.000063713 0.000125796 ------------------------------------------------------------------- Cartesian Forces: Max 0.002034301 RMS 0.000461637 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008145256 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 14.16023 # 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 -0.717834 -0.711075 -0.267457 2 6 0 -0.717928 0.711036 -0.267308 3 6 0 -1.913024 1.410900 -0.134626 4 6 0 -3.112216 0.697311 0.015597 5 6 0 -3.112123 -0.697729 0.015451 6 6 0 -1.912836 -1.411127 -0.134922 7 6 0 0.637342 -1.332907 -0.331889 8 6 0 0.637165 1.333061 -0.331609 9 1 0 -1.919524 2.499172 -0.131894 10 1 0 -4.047807 1.241746 0.138921 11 1 0 -4.047641 -1.242314 0.138661 12 1 0 -1.919191 -2.499399 -0.132418 13 1 0 0.723900 -2.217325 0.329295 14 1 0 0.723605 2.217353 0.329760 15 8 0 1.867511 -0.000042 1.585666 16 8 0 2.907236 0.000264 -0.676721 17 16 0 1.719984 0.000099 0.147971 18 1 0 0.864644 1.726862 -1.342237 19 1 0 0.864874 -1.726466 -1.342599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422111 0.000000 3 C 2.439037 1.391283 0.000000 4 C 2.792264 2.410983 1.403509 0.000000 5 C 2.410983 2.792264 2.430366 1.395040 0.000000 6 C 1.391283 2.439037 2.822027 2.430366 1.403509 7 C 1.492423 2.453289 3.751234 4.278051 3.818715 8 C 2.453289 1.492423 2.558969 3.818715 4.278051 9 H 3.430469 2.158610 1.088294 2.165864 3.415286 10 H 3.881672 3.396287 2.158874 1.089472 2.156922 11 H 3.396287 3.881672 3.416259 2.156922 1.089472 12 H 2.158610 3.430469 3.910305 3.415286 2.165864 13 H 2.168755 3.318147 4.509170 4.827971 4.137964 14 H 3.318147 2.168755 2.796039 4.137964 4.827971 15 O 3.259393 3.259393 4.386640 5.267742 5.267742 16 O 3.716804 3.716804 5.051600 6.099097 6.099097 17 S 2.573189 2.573189 3.907552 4.884033 4.884033 18 H 3.098859 2.166082 3.045258 4.326558 4.851457 19 H 2.166082 3.098859 4.361076 4.851457 4.326558 6 7 8 9 10 6 C 0.000000 7 C 2.558969 0.000000 8 C 3.751234 2.665968 0.000000 9 H 3.910305 4.611115 2.817154 0.000000 10 H 3.416259 5.366668 4.709426 2.486775 0.000000 11 H 2.158874 4.709426 5.366668 4.312864 2.484060 12 H 1.088294 2.817154 4.611115 4.998571 4.312864 13 H 2.796039 1.107634 3.612418 5.426392 5.896661 14 H 4.509170 3.612418 1.107634 2.697902 4.873869 15 O 4.386640 2.639481 2.639481 4.851568 6.214989 16 O 5.051600 2.654933 2.654934 5.462507 7.111903 17 S 3.907552 1.783054 1.783054 4.423766 5.899930 18 H 4.361076 3.230272 1.108240 3.132568 5.153770 19 H 3.045258 1.108240 3.230272 5.203334 5.927868 11 12 13 14 15 11 H 0.000000 12 H 2.486775 0.000000 13 H 4.873869 2.697902 0.000000 14 H 5.896661 5.426392 4.434678 0.000000 15 O 6.214990 4.851568 2.793324 2.793324 0.000000 16 O 7.111903 5.462507 3.270585 3.270585 2.489864 17 S 5.899930 4.423766 2.437628 2.437628 1.445245 18 H 5.927868 5.203334 4.286076 1.748156 3.544088 19 H 5.153770 3.132568 1.748156 4.286076 3.544088 16 17 18 19 16 O 0.000000 17 S 1.445574 0.000000 18 H 2.756126 2.435988 0.000000 19 H 2.756126 2.435988 3.453328 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5054094 0.6942698 0.6178757 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0117972505 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000247 0.000000 0.000322 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.982929447979E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.56D-04 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.72D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.29D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.64D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.62D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.16D-08 Max=1.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.45D-09 Max=3.09D-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 -0.000120316 -0.000003623 0.000570115 2 6 -0.000120317 0.000003488 0.000570111 3 6 -0.000197271 -0.000029713 -0.000119596 4 6 -0.000277583 0.000011097 -0.000883796 5 6 -0.000277582 -0.000010948 -0.000883803 6 6 -0.000197275 0.000029712 -0.000119586 7 6 -0.000124027 -0.000085089 0.001000309 8 6 -0.000124039 0.000084863 0.001000327 9 1 -0.000016040 -0.000002561 -0.000010953 10 1 -0.000018353 -0.000003737 -0.000127579 11 1 -0.000018354 0.000003761 -0.000127580 12 1 -0.000016040 0.000002561 -0.000010952 13 1 -0.000019203 0.000045058 0.000124698 14 1 -0.000019197 -0.000045086 0.000124688 15 8 0.001947337 0.000000146 -0.000168721 16 8 -0.000824494 0.000000087 -0.001335705 17 16 0.000463015 0.000000014 0.000151774 18 1 -0.000020134 0.000060919 0.000123131 19 1 -0.000020126 -0.000060948 0.000123119 ------------------------------------------------------------------- Cartesian Forces: Max 0.001947337 RMS 0.000442890 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008571807 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 14.40446 # 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 -0.719017 -0.710996 -0.260953 2 6 0 -0.719111 0.710955 -0.260804 3 6 0 -1.915195 1.410783 -0.136017 4 6 0 -3.115462 0.697329 0.005497 5 6 0 -3.115369 -0.697745 0.005351 6 6 0 -1.915007 -1.411010 -0.136313 7 6 0 0.635823 -1.333803 -0.320392 8 6 0 0.635645 1.333955 -0.320112 9 1 0 -1.921654 2.499063 -0.133407 10 1 0 -4.051945 1.241777 0.121778 11 1 0 -4.051779 -1.242342 0.121518 12 1 0 -1.921322 -2.499291 -0.133931 13 1 0 0.721377 -2.213192 0.347793 14 1 0 0.721082 2.213215 0.348257 15 8 0 1.884267 -0.000041 1.584664 16 8 0 2.900477 0.000265 -0.688471 17 16 0 1.721776 0.000099 0.148558 18 1 0 0.862348 1.736167 -1.327717 19 1 0 0.862579 -1.735774 -1.328080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421950 0.000000 3 C 2.438934 1.391383 0.000000 4 C 2.792369 2.411141 1.403455 0.000000 5 C 2.411141 2.792369 2.430287 1.395074 0.000000 6 C 1.391383 2.438934 2.821793 2.430287 1.403455 7 C 1.492318 2.453657 3.751592 4.278299 3.818655 8 C 2.453657 1.492318 2.558628 3.818655 4.278299 9 H 3.430318 2.158627 1.088302 2.165806 3.415229 10 H 3.881780 3.396457 2.158871 1.089470 2.156959 11 H 3.396457 3.881780 3.416195 2.156959 1.089470 12 H 2.158627 3.430318 3.910079 3.415229 2.165806 13 H 2.168386 3.316026 4.507636 4.828005 4.139380 14 H 3.316026 2.168386 2.797923 4.139380 4.828006 15 O 3.269379 3.269379 4.403075 5.289365 5.289365 16 O 3.713408 3.713408 5.048313 6.095819 6.095819 17 S 2.575039 2.575039 3.911339 4.889322 4.889323 18 H 3.102790 2.165728 3.039863 4.321993 4.850076 19 H 2.165728 3.102790 4.363241 4.850076 4.321993 6 7 8 9 10 6 C 0.000000 7 C 2.558628 0.000000 8 C 3.751592 2.667759 0.000000 9 H 3.910079 4.611563 2.816401 0.000000 10 H 3.416195 5.366963 4.709274 2.486770 0.000000 11 H 2.158871 4.709274 5.366963 4.312833 2.484118 12 H 1.088302 2.816401 4.611563 4.998353 4.312833 13 H 2.797923 1.107752 3.610499 5.424252 5.896820 14 H 4.507636 3.610499 1.107752 2.701438 4.876143 15 O 4.403076 2.639464 2.639464 4.866448 6.238650 16 O 5.048312 2.654031 2.654031 5.459399 7.108729 17 S 3.911339 1.782836 1.782836 4.427066 5.905788 18 H 4.363240 3.238941 1.108348 3.123949 5.147401 19 H 3.039863 1.108348 3.238941 5.207019 5.926251 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 4.876143 2.701438 0.000000 14 H 5.896821 5.424252 4.426407 0.000000 15 O 6.238650 4.866448 2.789301 2.789301 0.000000 16 O 7.108729 5.459399 3.274403 3.274403 2.489945 17 S 5.905788 4.427066 2.437037 2.437037 1.445270 18 H 5.926251 5.207019 4.292394 1.748261 3.541285 19 H 5.147401 3.123949 1.748261 4.292394 3.541285 16 17 18 19 16 O 0.000000 17 S 1.445666 0.000000 18 H 2.752446 2.435556 0.000000 19 H 2.752446 2.435556 3.471942 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5069492 0.6931134 0.6167545 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9458875385 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000240 0.000000 0.000328 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.985179692334E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.57D-04 Max=8.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.71D-05 Max=3.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.27D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.65D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.59D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 6 RMS=1.16D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.44D-09 Max=3.09D-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 -0.000114873 -0.000004075 0.000544356 2 6 -0.000114873 0.000003945 0.000544360 3 6 -0.000183702 -0.000029026 -0.000116401 4 6 -0.000254268 0.000010976 -0.000846739 5 6 -0.000254266 -0.000010833 -0.000846735 6 6 -0.000183706 0.000029026 -0.000116396 7 6 -0.000118092 -0.000080917 0.000965002 8 6 -0.000118103 0.000080698 0.000965018 9 1 -0.000014913 -0.000002504 -0.000010634 10 1 -0.000015817 -0.000003706 -0.000122042 11 1 -0.000015817 0.000003730 -0.000122040 12 1 -0.000014914 0.000002504 -0.000010633 13 1 -0.000018555 0.000045073 0.000119565 14 1 -0.000018550 -0.000045101 0.000119557 15 8 0.001861997 0.000000142 -0.000182362 16 8 -0.000816033 0.000000079 -0.001270869 17 16 0.000432873 0.000000014 0.000146216 18 1 -0.000019199 0.000058132 0.000120395 19 1 -0.000019191 -0.000058158 0.000120383 ------------------------------------------------------------------- Cartesian Forces: Max 0.001861997 RMS 0.000424536 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 49 Maximum DWI gradient std dev = 0.009023170 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 14.64869 # 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 -0.720188 -0.710918 -0.254477 2 6 0 -0.720282 0.710875 -0.254328 3 6 0 -1.917298 1.410669 -0.137428 4 6 0 -3.118572 0.697347 -0.004591 5 6 0 -3.118479 -0.697762 -0.004737 6 6 0 -1.917110 -1.410895 -0.137724 7 6 0 0.634310 -1.334686 -0.308830 8 6 0 0.634132 1.334835 -0.308550 9 1 0 -1.923716 2.498956 -0.134937 10 1 0 -4.055890 1.241806 0.104677 11 1 0 -4.055724 -1.242368 0.104417 12 1 0 -1.923384 -2.499184 -0.135461 13 1 0 0.718841 -2.208927 0.366397 14 1 0 0.718547 2.208946 0.366860 15 8 0 1.900975 -0.000039 1.583506 16 8 0 2.893513 0.000266 -0.700148 17 16 0 1.723510 0.000099 0.149146 18 1 0 0.860096 1.745515 -1.313017 19 1 0 0.860328 -1.745125 -1.313383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421793 0.000000 3 C 2.438832 1.391482 0.000000 4 C 2.792472 2.411295 1.403400 0.000000 5 C 2.411295 2.792472 2.430210 1.395109 0.000000 6 C 1.391482 2.438832 2.821564 2.430210 1.403400 7 C 1.492215 2.454020 3.751940 4.278533 3.818582 8 C 2.454020 1.492215 2.558286 3.818582 4.278533 9 H 3.430169 2.158644 1.088309 2.165748 3.415174 10 H 3.881885 3.396623 2.158866 1.089468 2.156997 11 H 3.396623 3.881885 3.416132 2.156997 1.089468 12 H 2.158644 3.430169 3.909858 3.415174 2.165748 13 H 2.168022 3.313853 4.506056 4.828023 4.140820 14 H 3.313853 2.168022 2.799863 4.140820 4.828023 15 O 3.279333 3.279333 4.419381 5.310768 5.310768 16 O 3.709884 3.709884 5.044779 6.092199 6.092199 17 S 2.576842 2.576842 3.915012 4.894441 4.894441 18 H 3.106745 2.165386 3.034477 4.317456 4.848737 19 H 2.165386 3.106745 4.365445 4.848737 4.317456 6 7 8 9 10 6 C 0.000000 7 C 2.558286 0.000000 8 C 3.751940 2.669522 0.000000 9 H 3.909858 4.612001 2.815654 0.000000 10 H 3.416132 5.367241 4.709110 2.486766 0.000000 11 H 2.158866 4.709110 5.367241 4.312801 2.484175 12 H 1.088309 2.815654 4.612001 4.998140 4.312801 13 H 2.799863 1.107869 3.608460 5.422049 5.896958 14 H 4.506056 3.608460 1.107869 2.705081 4.878457 15 O 4.419381 2.639443 2.639443 4.881219 6.262057 16 O 5.044779 2.653154 2.653154 5.456062 7.105165 17 S 3.915012 1.782625 1.782625 4.430265 5.911453 18 H 4.365445 3.247616 1.108454 3.115310 5.141059 19 H 3.034477 1.108454 3.247616 5.210745 5.924681 11 12 13 14 15 11 H 0.000000 12 H 2.486766 0.000000 13 H 4.878457 2.705081 0.000000 14 H 5.896958 5.422049 4.417873 0.000000 15 O 6.262057 4.881219 2.785315 2.785315 0.000000 16 O 7.105165 5.456062 3.278300 3.278300 2.490022 17 S 5.911453 4.430265 2.436463 2.436463 1.445297 18 H 5.924681 5.210745 4.298603 1.748368 3.538395 19 H 5.141059 3.115310 1.748368 4.298603 3.538395 16 17 18 19 16 O 0.000000 17 S 1.445755 0.000000 18 H 2.748870 2.435134 0.000000 19 H 2.748870 2.435134 3.490640 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5084192 0.6919955 0.6156706 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8820870177 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000234 0.000000 0.000335 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.987337180445E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.58D-04 Max=9.02D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.70D-05 Max=3.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.24D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.66D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.57D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.16D-08 Max=1.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-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 -0.000109537 -0.000004542 0.000519300 2 6 -0.000109538 0.000004419 0.000519299 3 6 -0.000170696 -0.000028357 -0.000113107 4 6 -0.000232160 0.000010854 -0.000810425 5 6 -0.000232160 -0.000010714 -0.000810433 6 6 -0.000170699 0.000028357 -0.000113099 7 6 -0.000112244 -0.000076751 0.000929915 8 6 -0.000112255 0.000076542 0.000929932 9 1 -0.000013834 -0.000002451 -0.000010309 10 1 -0.000013422 -0.000003676 -0.000116631 11 1 -0.000013423 0.000003699 -0.000116632 12 1 -0.000013834 0.000002452 -0.000010309 13 1 -0.000017909 0.000045038 0.000114427 14 1 -0.000017903 -0.000045064 0.000114416 15 8 0.001778268 0.000000138 -0.000194801 16 8 -0.000806191 0.000000074 -0.001207520 17 16 0.000404143 0.000000011 0.000140683 18 1 -0.000018307 0.000055345 0.000117652 19 1 -0.000018300 -0.000055374 0.000117641 ------------------------------------------------------------------- Cartesian Forces: Max 0.001778268 RMS 0.000406566 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009515388 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 14.89292 # 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 -0.721346 -0.710841 -0.248030 2 6 0 -0.721441 0.710797 -0.247881 3 6 0 -1.919333 1.410557 -0.138857 4 6 0 -3.121545 0.697366 -0.014666 5 6 0 -3.121452 -0.697778 -0.014813 6 6 0 -1.919146 -1.410784 -0.139153 7 6 0 0.632803 -1.335554 -0.297205 8 6 0 0.632625 1.335701 -0.296926 9 1 0 -1.925709 2.498852 -0.136485 10 1 0 -4.059643 1.241835 0.087619 11 1 0 -4.059477 -1.242394 0.087358 12 1 0 -1.925377 -2.499080 -0.137009 13 1 0 0.716294 -2.204528 0.385101 14 1 0 0.716001 2.204543 0.385563 15 8 0 1.917634 -0.000038 1.582192 16 8 0 2.886345 0.000267 -0.711751 17 16 0 1.725185 0.000099 0.149734 18 1 0 0.857886 1.754900 -1.298139 19 1 0 0.858120 -1.754513 -1.298507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421638 0.000000 3 C 2.438734 1.391581 0.000000 4 C 2.792573 2.411446 1.403346 0.000000 5 C 2.411446 2.792573 2.430135 1.395144 0.000000 6 C 1.391581 2.438734 2.821341 2.430135 1.403346 7 C 1.492114 2.454376 3.752279 4.278752 3.818499 8 C 2.454376 1.492114 2.557945 3.818499 4.278752 9 H 3.430024 2.158660 1.088317 2.165691 3.415121 10 H 3.881987 3.396786 2.158861 1.089466 2.157033 11 H 3.396786 3.881987 3.416070 2.157033 1.089466 12 H 2.158660 3.430024 3.909642 3.415121 2.165691 13 H 2.167663 3.311626 4.504432 4.828024 4.142285 14 H 3.311626 2.167664 2.801860 4.142285 4.828024 15 O 3.289251 3.289251 4.435551 5.331947 5.331947 16 O 3.706231 3.706231 5.040999 6.088237 6.088237 17 S 2.578598 2.578598 3.918570 4.899388 4.899388 18 H 3.110720 2.165056 3.029101 4.312952 4.847442 19 H 2.165056 3.110721 4.367689 4.847442 4.312952 6 7 8 9 10 6 C 0.000000 7 C 2.557945 0.000000 8 C 3.752279 2.671255 0.000000 9 H 3.909642 4.612428 2.814913 0.000000 10 H 3.416070 5.367501 4.708934 2.486762 0.000000 11 H 2.158861 4.708934 5.367501 4.312771 2.484229 12 H 1.088317 2.814913 4.612428 4.997932 4.312771 13 H 2.801860 1.107984 3.606297 5.419781 5.897074 14 H 4.504432 3.606297 1.107984 2.708835 4.880814 15 O 4.435551 2.639418 2.639418 4.895875 6.285208 16 O 5.040999 2.652305 2.652305 5.452498 7.101213 17 S 3.918570 1.782421 1.782421 4.433364 5.916924 18 H 4.367689 3.256292 1.108557 3.106656 5.134749 19 H 3.029101 1.108557 3.256292 5.214510 5.923161 11 12 13 14 15 11 H 0.000000 12 H 2.486762 0.000000 13 H 4.880814 2.708835 0.000000 14 H 5.897075 5.419781 4.409071 0.000000 15 O 6.285208 4.895875 2.781370 2.781370 0.000000 16 O 7.101213 5.452498 3.282274 3.282274 2.490096 17 S 5.916924 4.433364 2.435906 2.435906 1.445327 18 H 5.923161 5.214510 4.304696 1.748474 3.535418 19 H 5.134749 3.106656 1.748474 4.304697 3.535418 16 17 18 19 16 O 0.000000 17 S 1.445840 0.000000 18 H 2.745402 2.434722 0.000000 19 H 2.745402 2.434722 3.509413 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5098211 0.6909160 0.6146240 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8203993007 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000228 0.000000 0.000342 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.989403730373E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.11D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.69D-05 Max=3.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.22D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.67D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.93D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.55D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-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 -0.000104304 -0.000004999 0.000494929 2 6 -0.000104305 0.000004880 0.000494931 3 6 -0.000158241 -0.000027704 -0.000109721 4 6 -0.000211226 0.000010727 -0.000774876 5 6 -0.000211224 -0.000010592 -0.000774873 6 6 -0.000158245 0.000027706 -0.000109716 7 6 -0.000106527 -0.000072658 0.000895065 8 6 -0.000106537 0.000072456 0.000895079 9 1 -0.000012802 -0.000002399 -0.000009978 10 1 -0.000011167 -0.000003647 -0.000111349 11 1 -0.000011168 0.000003669 -0.000111347 12 1 -0.000012802 0.000002400 -0.000009976 13 1 -0.000017261 0.000044952 0.000109293 14 1 -0.000017256 -0.000044978 0.000109286 15 8 0.001696180 0.000000134 -0.000205993 16 8 -0.000794994 0.000000067 -0.001145674 17 16 0.000376788 0.000000011 0.000135167 18 1 -0.000017458 0.000052555 0.000114882 19 1 -0.000017451 -0.000052580 0.000114870 ------------------------------------------------------------------- Cartesian Forces: Max 0.001696180 RMS 0.000388976 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010044461 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 15.13715 # 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 -0.722491 -0.710766 -0.241610 2 6 0 -0.722586 0.710721 -0.241461 3 6 0 -1.921300 1.410448 -0.140305 4 6 0 -3.124383 0.697384 -0.024729 5 6 0 -3.124290 -0.697795 -0.024875 6 6 0 -1.921112 -1.410675 -0.140601 7 6 0 0.631302 -1.336406 -0.285519 8 6 0 0.631124 1.336550 -0.285239 9 1 0 -1.927633 2.498751 -0.138050 10 1 0 -4.063205 1.241863 0.070602 11 1 0 -4.063039 -1.242418 0.070341 12 1 0 -1.927300 -2.498979 -0.138574 13 1 0 0.713737 -2.199994 0.403900 14 1 0 0.713445 2.200004 0.404361 15 8 0 1.934240 -0.000037 1.580719 16 8 0 2.878974 0.000267 -0.723278 17 16 0 1.726800 0.000099 0.150324 18 1 0 0.855718 1.764318 -1.283084 19 1 0 0.855953 -1.763935 -1.283454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421487 0.000000 3 C 2.438638 1.391678 0.000000 4 C 2.792670 2.411593 1.403291 0.000000 5 C 2.411593 2.792670 2.430061 1.395179 0.000000 6 C 1.391678 2.438638 2.821123 2.430061 1.403291 7 C 1.492015 2.454726 3.752609 4.278958 3.818407 8 C 2.454726 1.492015 2.557604 3.818407 4.278958 9 H 3.429882 2.158677 1.088324 2.165635 3.415070 10 H 3.882087 3.396944 2.158855 1.089464 2.157069 11 H 3.396944 3.882087 3.416009 2.157069 1.089464 12 H 2.158677 3.429882 3.909432 3.415070 2.165635 13 H 2.167310 3.309346 4.502763 4.828011 4.143779 14 H 3.309346 2.167310 2.803915 4.143779 4.828011 15 O 3.299128 3.299128 4.451582 5.352899 5.352899 16 O 3.702449 3.702449 5.036974 6.083933 6.083933 17 S 2.580304 2.580304 3.922013 4.904164 4.904164 18 H 3.114716 2.164738 3.023739 4.308481 4.846190 19 H 2.164738 3.114716 4.369970 4.846190 4.308481 6 7 8 9 10 6 C 0.000000 7 C 2.557604 0.000000 8 C 3.752609 2.672956 0.000000 9 H 3.909432 4.612843 2.814181 0.000000 10 H 3.416009 5.367745 4.708748 2.486759 0.000000 11 H 2.158855 4.708748 5.367745 4.312741 2.484281 12 H 1.088324 2.814181 4.612843 4.997730 4.312741 13 H 2.803915 1.108096 3.604009 5.417448 5.897172 14 H 4.502763 3.604009 1.108096 2.712701 4.883217 15 O 4.451582 2.639389 2.639389 4.910414 6.308099 16 O 5.036974 2.651482 2.651482 5.448705 7.096876 17 S 3.922013 1.782224 1.782224 4.436361 5.922203 18 H 4.369970 3.264963 1.108658 3.097989 5.128472 19 H 3.023739 1.108658 3.264963 5.218313 5.921689 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 4.883217 2.712701 0.000000 14 H 5.897172 5.417448 4.399998 0.000000 15 O 6.308099 4.910415 2.777471 2.777471 0.000000 16 O 7.096876 5.448705 3.286324 3.286325 2.490166 17 S 5.922203 4.436361 2.435366 2.435366 1.445359 18 H 5.921689 5.218313 4.310666 1.748581 3.532354 19 H 5.128472 3.097989 1.748581 4.310666 3.532354 16 17 18 19 16 O 0.000000 17 S 1.445920 0.000000 18 H 2.742047 2.434319 0.000000 19 H 2.742047 2.434319 3.528253 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5111566 0.6898747 0.6136145 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7608250623 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000222 0.000000 0.000348 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.991381149819E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.67D-05 Max=3.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.19D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.68D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.53D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.42D-09 Max=3.07D-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 -0.000099186 -0.000005448 0.000471235 2 6 -0.000099187 0.000005337 0.000471235 3 6 -0.000146333 -0.000027070 -0.000106256 4 6 -0.000191430 0.000010595 -0.000740061 5 6 -0.000191429 -0.000010466 -0.000740068 6 6 -0.000146336 0.000027073 -0.000106248 7 6 -0.000100933 -0.000068638 0.000860459 8 6 -0.000100943 0.000068446 0.000860474 9 1 -0.000011817 -0.000002349 -0.000009639 10 1 -0.000009046 -0.000003620 -0.000106188 11 1 -0.000009047 0.000003641 -0.000106189 12 1 -0.000011817 0.000002349 -0.000009640 13 1 -0.000016614 0.000044815 0.000104177 14 1 -0.000016608 -0.000044838 0.000104166 15 8 0.001615736 0.000000130 -0.000215966 16 8 -0.000782501 0.000000063 -0.001085329 17 16 0.000350786 0.000000009 0.000129687 18 1 -0.000016651 0.000049760 0.000112081 19 1 -0.000016644 -0.000049788 0.000112071 ------------------------------------------------------------------- Cartesian Forces: Max 0.001615736 RMS 0.000371760 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010613890 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 15.38138 # 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 -0.723622 -0.710693 -0.235218 2 6 0 -0.723717 0.710646 -0.235069 3 6 0 -1.923198 1.410342 -0.141770 4 6 0 -3.127084 0.697402 -0.034778 5 6 0 -3.126991 -0.697812 -0.034925 6 6 0 -1.923010 -1.410568 -0.142065 7 6 0 0.629809 -1.337240 -0.273773 8 6 0 0.629631 1.337382 -0.273493 9 1 0 -1.929485 2.498652 -0.139630 10 1 0 -4.066577 1.241890 0.053627 11 1 0 -4.066411 -1.242442 0.053366 12 1 0 -1.929153 -2.498880 -0.140154 13 1 0 0.711171 -2.195323 0.422788 14 1 0 0.710879 2.195329 0.423248 15 8 0 1.950790 -0.000036 1.579088 16 8 0 2.871401 0.000268 -0.734725 17 16 0 1.728357 0.000099 0.150913 18 1 0 0.853592 1.773764 -1.267853 19 1 0 0.853828 -1.773385 -1.268224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421338 0.000000 3 C 2.438545 1.391774 0.000000 4 C 2.792765 2.411735 1.403237 0.000000 5 C 2.411735 2.792765 2.429989 1.395214 0.000000 6 C 1.391774 2.438545 2.820911 2.429989 1.403237 7 C 1.491919 2.455069 3.752929 4.279151 3.818307 8 C 2.455069 1.491919 2.557266 3.818307 4.279151 9 H 3.429743 2.158693 1.088330 2.165580 3.415021 10 H 3.882184 3.397098 2.158849 1.089462 2.157105 11 H 3.397098 3.882184 3.415949 2.157105 1.089462 12 H 2.158693 3.429743 3.909227 3.415021 2.165580 13 H 2.166963 3.307013 4.501050 4.827984 4.145303 14 H 3.307013 2.166963 2.806031 4.145303 4.827985 15 O 3.308961 3.308961 4.467471 5.373620 5.373621 16 O 3.698536 3.698536 5.032701 6.079289 6.079289 17 S 2.581961 2.581961 3.925340 4.908770 4.908770 18 H 3.118728 2.164432 3.018394 4.304046 4.844981 19 H 2.164432 3.118728 4.372287 4.844981 4.304046 6 7 8 9 10 6 C 0.000000 7 C 2.557266 0.000000 8 C 3.752929 2.674622 0.000000 9 H 3.909227 4.613248 2.813458 0.000000 10 H 3.415949 5.367973 4.708555 2.486757 0.000000 11 H 2.158849 4.708555 5.367973 4.312712 2.484332 12 H 1.088330 2.813458 4.613248 4.997532 4.312712 13 H 2.806031 1.108207 3.601591 5.415052 5.897252 14 H 4.501050 3.601591 1.108207 2.716682 4.885668 15 O 4.467471 2.639357 2.639357 4.924833 6.330728 16 O 5.032701 2.650687 2.650687 5.444683 7.092155 17 S 3.925340 1.782033 1.782033 4.439256 5.927289 18 H 4.372287 3.273625 1.108756 3.089315 5.122232 19 H 3.018393 1.108756 3.273625 5.222151 5.920266 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 4.885668 2.716682 0.000000 14 H 5.897252 5.415052 4.390652 0.000000 15 O 6.330728 4.924833 2.773621 2.773621 0.000000 16 O 7.092155 5.444683 3.290448 3.290448 2.490232 17 S 5.927289 4.439256 2.434843 2.434843 1.445393 18 H 5.920266 5.222151 4.316503 1.748687 3.529204 19 H 5.122232 3.089315 1.748687 4.316504 3.529204 16 17 18 19 16 O 0.000000 17 S 1.445996 0.000000 18 H 2.738808 2.433926 0.000000 19 H 2.738808 2.433926 3.547149 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5124275 0.6888715 0.6126419 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7033644558 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000215 0.000000 0.000354 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.993271206814E-01 A.U. after 12 cycles NFock= 11 Conv=0.98D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.60D-04 Max=9.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.66D-05 Max=3.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.16D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.69D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.51D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.41D-09 Max=3.06D-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 -0.000094197 -0.000005915 0.000448198 2 6 -0.000094197 0.000005807 0.000448200 3 6 -0.000134943 -0.000026454 -0.000102720 4 6 -0.000172751 0.000010441 -0.000705988 5 6 -0.000172749 -0.000010316 -0.000705983 6 6 -0.000134946 0.000026458 -0.000102713 7 6 -0.000095457 -0.000064691 0.000826117 8 6 -0.000095465 0.000064504 0.000826129 9 1 -0.000010879 -0.000002300 -0.000009298 10 1 -0.000007054 -0.000003592 -0.000101153 11 1 -0.000007054 0.000003612 -0.000101150 12 1 -0.000010879 0.000002300 -0.000009295 13 1 -0.000015966 0.000044623 0.000099073 14 1 -0.000015961 -0.000044647 0.000099066 15 8 0.001536939 0.000000125 -0.000224757 16 8 -0.000768781 0.000000056 -0.001026463 17 16 0.000326102 0.000000009 0.000124244 18 1 -0.000015883 0.000046972 0.000109252 19 1 -0.000015877 -0.000046993 0.000109242 ------------------------------------------------------------------- Cartesian Forces: Max 0.001536939 RMS 0.000354911 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.011229331 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 15.62561 # 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 -0.724738 -0.710621 -0.228852 2 6 0 -0.724833 0.710572 -0.228703 3 6 0 -1.925025 1.410239 -0.143251 4 6 0 -3.129650 0.697421 -0.044815 5 6 0 -3.129558 -0.697828 -0.044961 6 6 0 -1.924837 -1.410465 -0.143547 7 6 0 0.628323 -1.338056 -0.261969 8 6 0 0.628145 1.338195 -0.261689 9 1 0 -1.931268 2.498557 -0.141226 10 1 0 -4.069760 1.241915 0.036693 11 1 0 -4.069594 -1.242465 0.036433 12 1 0 -1.930935 -2.498784 -0.141750 13 1 0 0.708597 -2.190515 0.441759 14 1 0 0.708306 2.190516 0.442218 15 8 0 1.967281 -0.000034 1.577298 16 8 0 2.863627 0.000269 -0.746091 17 16 0 1.729854 0.000099 0.151502 18 1 0 0.851506 1.783234 -1.252446 19 1 0 0.851744 -1.782858 -1.252819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421193 0.000000 3 C 2.438455 1.391868 0.000000 4 C 2.792858 2.411874 1.403183 0.000000 5 C 2.411874 2.792858 2.429919 1.395249 0.000000 6 C 1.391868 2.438455 2.820705 2.429919 1.403183 7 C 1.491826 2.455405 3.753239 4.279332 3.818200 8 C 2.455405 1.491826 2.556930 3.818200 4.279332 9 H 3.429608 2.158709 1.088337 2.165527 3.414973 10 H 3.882278 3.397249 2.158842 1.089460 2.157140 11 H 3.397249 3.882278 3.415890 2.157140 1.089460 12 H 2.158709 3.429608 3.909028 3.414973 2.165527 13 H 2.166623 3.304625 4.499292 4.827947 4.146859 14 H 3.304625 2.166623 2.808209 4.146859 4.827947 15 O 3.318746 3.318746 4.483214 5.394108 5.394108 16 O 3.694491 3.694491 5.028183 6.074306 6.074306 17 S 2.583566 2.583566 3.928551 4.913205 4.913205 18 H 3.122756 2.164139 3.013066 4.299648 4.843817 19 H 2.164139 3.122756 4.374638 4.843817 4.299648 6 7 8 9 10 6 C 0.000000 7 C 2.556930 0.000000 8 C 3.753239 2.676251 0.000000 9 H 3.909028 4.613641 2.812746 0.000000 10 H 3.415890 5.368187 4.708355 2.486755 0.000000 11 H 2.158842 4.708355 5.368187 4.312684 2.484380 12 H 1.088337 2.812746 4.613641 4.997341 4.312684 13 H 2.808209 1.108316 3.599042 5.412592 5.897317 14 H 4.499292 3.599042 1.108316 2.720780 4.888170 15 O 4.483214 2.639321 2.639321 4.939126 6.353091 16 O 5.028183 2.649920 2.649920 5.440434 7.087051 17 S 3.928551 1.781850 1.781850 4.442048 5.932184 18 H 4.374638 3.282272 1.108851 3.080638 5.116030 19 H 3.013066 1.108851 3.282272 5.226022 5.918893 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 H 4.888170 2.720780 0.000000 14 H 5.897317 5.412592 4.381031 0.000000 15 O 6.353091 4.939126 2.769826 2.769826 0.000000 16 O 7.087051 5.440434 3.294643 3.294643 2.490295 17 S 5.932184 4.442048 2.434339 2.434339 1.445430 18 H 5.918893 5.226022 4.322202 1.748792 3.525968 19 H 5.116030 3.080638 1.748792 4.322202 3.525968 16 17 18 19 16 O 0.000000 17 S 1.446068 0.000000 18 H 2.735689 2.433543 0.000000 19 H 2.735688 2.433543 3.566092 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5136353 0.6879062 0.6117061 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6480180580 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000209 0.000000 0.000360 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995075636452E-01 A.U. after 12 cycles NFock= 11 Conv=0.89D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.65D-05 Max=3.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.14D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 34 RMS=6.49D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.06D-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 -0.000089308 -0.000006318 0.000425799 2 6 -0.000089310 0.000006219 0.000425796 3 6 -0.000124136 -0.000025860 -0.000099105 4 6 -0.000155117 0.000010336 -0.000672632 5 6 -0.000155116 -0.000010216 -0.000672647 6 6 -0.000124140 0.000025864 -0.000099102 7 6 -0.000090114 -0.000060843 0.000792043 8 6 -0.000090123 0.000060667 0.000792058 9 1 -0.000009985 -0.000002252 -0.000008949 10 1 -0.000005187 -0.000003565 -0.000096230 11 1 -0.000005188 0.000003584 -0.000096233 12 1 -0.000009986 0.000002253 -0.000008952 13 1 -0.000015321 0.000044379 0.000093997 14 1 -0.000015314 -0.000044398 0.000093982 15 8 0.001459787 0.000000121 -0.000232351 16 8 -0.000753879 0.000000052 -0.000969076 17 16 0.000302732 0.000000007 0.000118829 18 1 -0.000015151 0.000044178 0.000106390 19 1 -0.000015144 -0.000044208 0.000106383 ------------------------------------------------------------------- Cartesian Forces: Max 0.001459787 RMS 0.000338422 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.011892055 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 15.86984 # 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 -0.725839 -0.710551 -0.222512 2 6 0 -0.725933 0.710501 -0.222363 3 6 0 -1.926782 1.410139 -0.144749 4 6 0 -3.132081 0.697439 -0.054837 5 6 0 -3.131989 -0.697844 -0.054983 6 6 0 -1.926594 -1.410365 -0.145044 7 6 0 0.626844 -1.338852 -0.250109 8 6 0 0.626666 1.338988 -0.249828 9 1 0 -1.932979 2.498464 -0.142836 10 1 0 -4.072755 1.241940 0.019801 11 1 0 -4.072590 -1.242487 0.019541 12 1 0 -1.932646 -2.498691 -0.143360 13 1 0 0.706016 -2.185568 0.460809 14 1 0 0.705725 2.185565 0.461267 15 8 0 1.983710 -0.000033 1.575348 16 8 0 2.855653 0.000269 -0.757373 17 16 0 1.731292 0.000099 0.152090 18 1 0 0.849461 1.792722 -1.236865 19 1 0 0.849700 -1.792350 -1.237240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421052 0.000000 3 C 2.438368 1.391961 0.000000 4 C 2.792947 2.412009 1.403130 0.000000 5 C 2.412009 2.792947 2.429851 1.395283 0.000000 6 C 1.391961 2.438368 2.820505 2.429851 1.403130 7 C 1.491735 2.455733 3.753540 4.279502 3.818087 8 C 2.455733 1.491735 2.556599 3.818087 4.279502 9 H 3.429477 2.158725 1.088344 2.165475 3.414927 10 H 3.882369 3.397395 2.158835 1.089459 2.157174 11 H 3.397395 3.882369 3.415832 2.157174 1.089459 12 H 2.158725 3.429477 3.908835 3.414927 2.165475 13 H 2.166289 3.302184 4.497492 4.827899 4.148451 14 H 3.302184 2.166289 2.810451 4.148451 4.827899 15 O 3.328481 3.328481 4.498807 5.414359 5.414359 16 O 3.690315 3.690315 5.023418 6.068984 6.068984 17 S 2.585119 2.585119 3.931645 4.917469 4.917469 18 H 3.126797 2.163858 3.007759 4.295290 4.842696 19 H 2.163858 3.126797 4.377022 4.842696 4.295290 6 7 8 9 10 6 C 0.000000 7 C 2.556599 0.000000 8 C 3.753540 2.677841 0.000000 9 H 3.908835 4.614022 2.812048 0.000000 10 H 3.415832 5.368387 4.708150 2.486754 0.000000 11 H 2.158835 4.708150 5.368387 4.312657 2.484427 12 H 1.088344 2.812048 4.614022 4.997155 4.312657 13 H 2.810451 1.108422 3.596359 5.410067 5.897369 14 H 4.497492 3.596359 1.108422 2.724996 4.890726 15 O 4.498807 2.639283 2.639283 4.953291 6.375186 16 O 5.023418 2.649180 2.649180 5.435957 7.081567 17 S 3.931645 1.781674 1.781674 4.444737 5.936888 18 H 4.377022 3.290897 1.108943 3.071961 5.109871 19 H 3.007758 1.108943 3.290897 5.229924 5.917570 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 4.890726 2.724997 0.000000 14 H 5.897369 5.410068 4.371133 0.000000 15 O 6.375186 4.953291 2.766091 2.766091 0.000000 16 O 7.081567 5.435957 3.298907 3.298907 2.490355 17 S 5.936888 4.444737 2.433853 2.433853 1.445468 18 H 5.917570 5.229923 4.327755 1.748896 3.522646 19 H 5.109871 3.071960 1.748896 4.327755 3.522645 16 17 18 19 16 O 0.000000 17 S 1.446136 0.000000 18 H 2.732692 2.433171 0.000000 19 H 2.732693 2.433171 3.585072 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5147816 0.6869789 0.6108069 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5947858981 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000203 0.000000 0.000366 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.996796137060E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.16D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.64D-05 Max=3.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.11D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.47D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.05D-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 -0.000084541 -0.000006716 0.000404001 2 6 -0.000084540 0.000006618 0.000404008 3 6 -0.000113848 -0.000025286 -0.000095435 4 6 -0.000138516 0.000010232 -0.000640006 5 6 -0.000138515 -0.000010116 -0.000640002 6 6 -0.000113850 0.000025291 -0.000095431 7 6 -0.000084892 -0.000057098 0.000758255 8 6 -0.000084899 0.000056926 0.000758263 9 1 -0.000009140 -0.000002206 -0.000008601 10 1 -0.000003441 -0.000003539 -0.000091432 11 1 -0.000003441 0.000003558 -0.000091428 12 1 -0.000009140 0.000002207 -0.000008598 13 1 -0.000014675 0.000044076 0.000088940 14 1 -0.000014670 -0.000044097 0.000088935 15 8 0.001384283 0.000000117 -0.000238743 16 8 -0.000737822 0.000000046 -0.000913165 17 16 0.000280599 0.000000007 0.000113441 18 1 -0.000014479 0.000041400 0.000103504 19 1 -0.000014475 -0.000041419 0.000103495 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384283 RMS 0.000322285 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.012607674 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 16.11407 # 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 -0.726923 -0.710483 -0.216197 2 6 0 -0.727018 0.710432 -0.216048 3 6 0 -1.928468 1.410042 -0.146261 4 6 0 -3.134377 0.697457 -0.064846 5 6 0 -3.134285 -0.697861 -0.064992 6 6 0 -1.928280 -1.410269 -0.146557 7 6 0 0.625374 -1.339628 -0.238194 8 6 0 0.625195 1.339761 -0.237913 9 1 0 -1.934619 2.498374 -0.144459 10 1 0 -4.075564 1.241964 0.002950 11 1 0 -4.075399 -1.242508 0.002690 12 1 0 -1.934286 -2.498601 -0.144983 13 1 0 0.703430 -2.180481 0.479930 14 1 0 0.703140 2.180474 0.480387 15 8 0 2.000073 -0.000032 1.573237 16 8 0 2.847481 0.000270 -0.768569 17 16 0 1.732672 0.000099 0.152677 18 1 0 0.847454 1.802224 -1.221112 19 1 0 0.847694 -1.801855 -1.221489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420915 0.000000 3 C 2.438284 1.392052 0.000000 4 C 2.793034 2.412139 1.403077 0.000000 5 C 2.412139 2.793034 2.429785 1.395318 0.000000 6 C 1.392052 2.438284 2.820311 2.429785 1.403077 7 C 1.491648 2.456053 3.753830 4.279660 3.817970 8 C 2.456053 1.491648 2.556273 3.817970 4.279660 9 H 3.429349 2.158741 1.088350 2.165424 3.414883 10 H 3.882457 3.397536 2.158828 1.089457 2.157207 11 H 3.397536 3.882457 3.415775 2.157207 1.089457 12 H 2.158741 3.429349 3.908648 3.414883 2.165424 13 H 2.165963 3.299688 4.495649 4.827843 4.150079 14 H 3.299688 2.165963 2.812758 4.150079 4.827843 15 O 3.338161 3.338161 4.514245 5.434371 5.434371 16 O 3.686007 3.686007 5.018407 6.063326 6.063326 17 S 2.586620 2.586620 3.934621 4.921564 4.921564 18 H 3.130848 2.163590 3.002474 4.290972 4.841619 19 H 2.163590 3.130849 4.379438 4.841619 4.290972 6 7 8 9 10 6 C 0.000000 7 C 2.556273 0.000000 8 C 3.753830 2.679389 0.000000 9 H 3.908648 4.614391 2.811363 0.000000 10 H 3.415775 5.368573 4.707942 2.486753 0.000000 11 H 2.158828 4.707942 5.368573 4.312631 2.484472 12 H 1.088350 2.811363 4.614391 4.996974 4.312631 13 H 2.812758 1.108525 3.593539 5.407480 5.897408 14 H 4.495649 3.593539 1.108525 2.729333 4.893338 15 O 4.514246 2.639242 2.639242 4.967324 6.397009 16 O 5.018407 2.648468 2.648468 5.431253 7.075704 17 S 3.934621 1.781504 1.781504 4.447323 5.941401 18 H 4.379437 3.299497 1.109031 3.063288 5.103756 19 H 3.002474 1.109031 3.299497 5.233853 5.916296 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 4.893338 2.729333 0.000000 14 H 5.897408 5.407480 4.360955 0.000000 15 O 6.397009 4.967324 2.762419 2.762419 0.000000 16 O 7.075704 5.431253 3.303238 3.303238 2.490412 17 S 5.941401 4.447323 2.433385 2.433385 1.445507 18 H 5.916296 5.233853 4.333154 1.748999 3.519238 19 H 5.103756 3.063288 1.748999 4.333154 3.519238 16 17 18 19 16 O 0.000000 17 S 1.446200 0.000000 18 H 2.729824 2.432809 0.000000 19 H 2.729824 2.432809 3.604079 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5158682 0.6860892 0.6099444 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5436682737 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000197 0.000000 0.000372 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.998434368075E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.63D-05 Max=3.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.08D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.45D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.39D-09 Max=3.05D-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 -0.000079946 -0.000007180 0.000382837 2 6 -0.000079948 0.000007091 0.000382832 3 6 -0.000103997 -0.000024731 -0.000091722 4 6 -0.000122967 0.000010054 -0.000608048 5 6 -0.000122965 -0.000009943 -0.000608061 6 6 -0.000104001 0.000024736 -0.000091720 7 6 -0.000079785 -0.000053418 0.000724745 8 6 -0.000079793 0.000053257 0.000724757 9 1 -0.000008337 -0.000002163 -0.000008247 10 1 -0.000001809 -0.000003514 -0.000086742 11 1 -0.000001811 0.000003531 -0.000086746 12 1 -0.000008337 0.000002163 -0.000008250 13 1 -0.000014034 0.000043720 0.000083916 14 1 -0.000014027 -0.000043737 0.000083902 15 8 0.001310417 0.000000114 -0.000244023 16 8 -0.000720658 0.000000042 -0.000858704 17 16 0.000259634 0.000000005 0.000108103 18 1 -0.000013822 0.000038632 0.000100588 19 1 -0.000013816 -0.000038660 0.000100582 ------------------------------------------------------------------- Cartesian Forces: Max 0.001310417 RMS 0.000306490 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 = 0.000000012 at pt 37 Maximum DWI gradient std dev = 0.013386591 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 16.35830 # 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 -0.727991 -0.710417 -0.209906 2 6 0 -0.728085 0.710364 -0.209757 3 6 0 -1.930081 1.409949 -0.147788 4 6 0 -3.136539 0.697475 -0.074840 5 6 0 -3.136446 -0.697877 -0.074986 6 6 0 -1.929894 -1.410175 -0.148084 7 6 0 0.623911 -1.340381 -0.226226 8 6 0 0.623733 1.340512 -0.225946 9 1 0 -1.936186 2.498287 -0.146095 10 1 0 -4.078187 1.241987 -0.013860 11 1 0 -4.078021 -1.242527 -0.014121 12 1 0 -1.935854 -2.498514 -0.146619 13 1 0 0.700839 -2.175253 0.499117 14 1 0 0.700550 2.175242 0.499572 15 8 0 2.016368 -0.000030 1.570964 16 8 0 2.839110 0.000271 -0.779678 17 16 0 1.733992 0.000099 0.153264 18 1 0 0.845485 1.811733 -1.205188 19 1 0 0.845726 -1.811369 -1.205567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420782 0.000000 3 C 2.438203 1.392140 0.000000 4 C 2.793118 2.412264 1.403026 0.000000 5 C 2.412264 2.793118 2.429721 1.395351 0.000000 6 C 1.392140 2.438203 2.820124 2.429721 1.403026 7 C 1.491563 2.456364 3.754111 4.279808 3.817849 8 C 2.456364 1.491563 2.555953 3.817849 4.279808 9 H 3.429226 2.158756 1.088356 2.165375 3.414841 10 H 3.882542 3.397673 2.158820 1.089455 2.157240 11 H 3.397673 3.882542 3.415720 2.157240 1.089455 12 H 2.158756 3.429226 3.908467 3.414841 2.165375 13 H 2.165644 3.297138 4.493763 4.827780 4.151746 14 H 3.297138 2.165644 2.815132 4.151746 4.827780 15 O 3.347783 3.347783 4.529527 5.454139 5.454139 16 O 3.681565 3.681565 5.013149 6.057332 6.057332 17 S 2.588065 2.588065 3.937479 4.925488 4.925488 18 H 3.134909 2.163335 2.997214 4.286697 4.840586 19 H 2.163335 3.134909 4.381882 4.840586 4.286697 6 7 8 9 10 6 C 0.000000 7 C 2.555953 0.000000 8 C 3.754111 2.680893 0.000000 9 H 3.908467 4.614747 2.810695 0.000000 10 H 3.415720 5.368748 4.707731 2.486753 0.000000 11 H 2.158820 4.707731 5.368748 4.312605 2.484515 12 H 1.088356 2.810695 4.614747 4.996800 4.312605 13 H 2.815132 1.108626 3.590580 5.404829 5.897437 14 H 4.493763 3.590580 1.108626 2.733792 4.896008 15 O 4.529527 2.639199 2.639199 4.981221 6.418557 16 O 5.013149 2.647784 2.647784 5.426322 7.069465 17 S 3.937479 1.781342 1.781342 4.449805 5.945724 18 H 4.381882 3.308064 1.109117 3.054624 5.097687 19 H 2.997214 1.109117 3.308064 5.237809 5.915071 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 4.896008 2.733792 0.000000 14 H 5.897438 5.404829 4.350496 0.000000 15 O 6.418557 4.981221 2.758817 2.758817 0.000000 16 O 7.069465 5.426322 3.307631 3.307631 2.490466 17 S 5.945724 4.449805 2.432936 2.432936 1.445549 18 H 5.915071 5.237809 4.338392 1.749101 3.515747 19 H 5.097687 3.054624 1.749101 4.338392 3.515747 16 17 18 19 16 O 0.000000 17 S 1.446259 0.000000 18 H 2.727086 2.432458 0.000000 19 H 2.727086 2.432458 3.623102 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5168965 0.6852372 0.6091182 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4946641113 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000190 0.000000 0.000378 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.999991946516E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.63D-04 Max=9.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.62D-05 Max=3.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.05D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.72D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.03D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.43D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.04D-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 -0.000075445 -0.000007533 0.000362226 2 6 -0.000075444 0.000007444 0.000362235 3 6 -0.000094758 -0.000024198 -0.000087938 4 6 -0.000108337 0.000009973 -0.000576797 5 6 -0.000108336 -0.000009866 -0.000576793 6 6 -0.000094760 0.000024204 -0.000087934 7 6 -0.000074815 -0.000049882 0.000691526 8 6 -0.000074821 0.000049725 0.000691533 9 1 -0.000007576 -0.000002121 -0.000007895 10 1 -0.000000293 -0.000003488 -0.000082177 11 1 -0.000000292 0.000003506 -0.000082172 12 1 -0.000007577 0.000002121 -0.000007891 13 1 -0.000013393 0.000043304 0.000078919 14 1 -0.000013388 -0.000043324 0.000078914 15 8 0.001238164 0.000000108 -0.000248191 16 8 -0.000702443 0.000000037 -0.000805692 17 16 0.000239889 0.000000006 0.000102849 18 1 -0.000013190 0.000035880 0.000097642 19 1 -0.000013186 -0.000035898 0.000097634 ------------------------------------------------------------------- Cartesian Forces: Max 0.001238164 RMS 0.000291030 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 = 0.000000012 at pt 41 Maximum DWI gradient std dev = 0.014227013 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 16.60253 # 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 -0.729041 -0.710353 -0.203639 2 6 0 -0.729135 0.710299 -0.203490 3 6 0 -1.931623 1.409859 -0.149328 4 6 0 -3.138566 0.697492 -0.084821 5 6 0 -3.138473 -0.697892 -0.084967 6 6 0 -1.931435 -1.410085 -0.149624 7 6 0 0.622457 -1.341111 -0.214208 8 6 0 0.622279 1.341239 -0.213927 9 1 0 -1.937682 2.498203 -0.147742 10 1 0 -4.080624 1.242009 -0.030632 11 1 0 -4.080459 -1.242546 -0.030892 12 1 0 -1.937349 -2.498430 -0.148266 13 1 0 0.698245 -2.169885 0.518363 14 1 0 0.697956 2.169870 0.518818 15 8 0 2.032592 -0.000029 1.568530 16 8 0 2.830543 0.000271 -0.790696 17 16 0 1.735253 0.000099 0.153849 18 1 0 0.843553 1.821246 -1.189095 19 1 0 0.843796 -1.820885 -1.189476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420652 0.000000 3 C 2.438125 1.392226 0.000000 4 C 2.793199 2.412385 1.402975 0.000000 5 C 2.412385 2.793199 2.429659 1.395384 0.000000 6 C 1.392226 2.438125 2.819944 2.429659 1.402975 7 C 1.491481 2.456665 3.754381 4.279946 3.817726 8 C 2.456665 1.491481 2.555640 3.817726 4.279946 9 H 3.429106 2.158771 1.088362 2.165327 3.414801 10 H 3.882624 3.397805 2.158812 1.089454 2.157271 11 H 3.397805 3.882624 3.415666 2.157271 1.089454 12 H 2.158771 3.429106 3.908293 3.414801 2.165327 13 H 2.165333 3.294533 4.491836 4.827712 4.153454 14 H 3.294533 2.165333 2.817574 4.153454 4.827712 15 O 3.357344 3.357344 4.544647 5.473662 5.473662 16 O 3.676991 3.676991 5.007646 6.051003 6.051003 17 S 2.589456 2.589456 3.940218 4.929242 4.929242 18 H 3.138976 2.163093 2.991982 4.282466 4.839596 19 H 2.163093 3.138976 4.384354 4.839596 4.282466 6 7 8 9 10 6 C 0.000000 7 C 2.555640 0.000000 8 C 3.754381 2.682351 0.000000 9 H 3.908293 4.615091 2.810043 0.000000 10 H 3.415666 5.368910 4.707520 2.486753 0.000000 11 H 2.158812 4.707520 5.368910 4.312581 2.484556 12 H 1.088362 2.810043 4.615091 4.996633 4.312581 13 H 2.817574 1.108725 3.587480 5.402116 5.897458 14 H 4.491836 3.587480 1.108725 2.738374 4.898740 15 O 4.544648 2.639155 2.639155 4.994980 6.439828 16 O 5.007646 2.647129 2.647129 5.421164 7.062850 17 S 3.940218 1.781187 1.781187 4.452182 5.949857 18 H 4.384354 3.316594 1.109199 3.045973 5.091667 19 H 2.991982 1.109199 3.316594 5.241788 5.913895 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 4.898740 2.738374 0.000000 14 H 5.897459 5.402116 4.339755 0.000000 15 O 6.439828 4.994980 2.755287 2.755287 0.000000 16 O 7.062850 5.421164 3.312086 3.312086 2.490518 17 S 5.949857 4.452182 2.432507 2.432507 1.445591 18 H 5.913895 5.241788 4.343462 1.749200 3.512172 19 H 5.091667 3.045973 1.749200 4.343462 3.512172 16 17 18 19 16 O 0.000000 17 S 1.446315 0.000000 18 H 2.724482 2.432119 0.000000 19 H 2.724482 2.432119 3.642131 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5178682 0.6844228 0.6083283 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4477737067 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000184 0.000000 0.000383 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100147044452 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.68D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.60D-05 Max=3.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.03D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.42D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.03D-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 -0.000071102 -0.000007941 0.000342209 2 6 -0.000071104 0.000007861 0.000342208 3 6 -0.000085948 -0.000023687 -0.000084137 4 6 -0.000094688 0.000009829 -0.000546198 5 6 -0.000094687 -0.000009728 -0.000546200 6 6 -0.000085951 0.000023694 -0.000084131 7 6 -0.000069958 -0.000046431 0.000658595 8 6 -0.000069965 0.000046285 0.000658607 9 1 -0.000006859 -0.000002080 -0.000007537 10 1 0.000001122 -0.000003465 -0.000077705 11 1 0.000001121 0.000003481 -0.000077706 12 1 -0.000006859 0.000002081 -0.000007537 13 1 -0.000012755 0.000042833 0.000073962 14 1 -0.000012750 -0.000042851 0.000073952 15 8 0.001167527 0.000000105 -0.000251248 16 8 -0.000683174 0.000000034 -0.000754114 17 16 0.000221214 0.000000003 0.000097649 18 1 -0.000012594 0.000033143 0.000094670 19 1 -0.000012590 -0.000033166 0.000094661 ------------------------------------------------------------------- Cartesian Forces: Max 0.001167527 RMS 0.000275895 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 = 0.000000019 at pt 37 Maximum DWI gradient std dev = 0.015141050 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 16.84676 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730073 -0.710292 -0.197394 2 6 0 -0.730168 0.710236 -0.197245 3 6 0 -1.933092 1.409772 -0.150881 4 6 0 -3.140459 0.697509 -0.094787 5 6 0 -3.140366 -0.697908 -0.094933 6 6 0 -1.932904 -1.409998 -0.151177 7 6 0 0.621012 -1.341818 -0.202141 8 6 0 0.620834 1.341942 -0.201859 9 1 0 -1.939105 2.498122 -0.149401 10 1 0 -4.082878 1.242031 -0.047363 11 1 0 -4.082713 -1.242564 -0.047624 12 1 0 -1.938772 -2.498349 -0.149924 13 1 0 0.695650 -2.164376 0.537663 14 1 0 0.695362 2.164356 0.538116 15 8 0 2.048741 -0.000028 1.565935 16 8 0 2.821781 0.000272 -0.801623 17 16 0 1.736455 0.000099 0.154432 18 1 0 0.841658 1.830757 -1.172835 19 1 0 0.841902 -1.830399 -1.173218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420528 0.000000 3 C 2.438050 1.392310 0.000000 4 C 2.793276 2.412501 1.402925 0.000000 5 C 2.412501 2.793276 2.429600 1.395417 0.000000 6 C 1.392310 2.438050 2.819770 2.429600 1.402925 7 C 1.491402 2.456956 3.754640 4.280075 3.817601 8 C 2.456956 1.491402 2.555335 3.817601 4.280075 9 H 3.428991 2.158786 1.088368 2.165281 3.414762 10 H 3.882702 3.397932 2.158804 1.089453 2.157302 11 H 3.397932 3.882702 3.415614 2.157302 1.089453 12 H 2.158786 3.428991 3.908126 3.414762 2.165281 13 H 2.165030 3.291875 4.489868 4.827640 4.155204 14 H 3.291875 2.165030 2.820085 4.155204 4.827640 15 O 3.366840 3.366840 4.559604 5.492936 5.492936 16 O 3.672283 3.672283 5.001897 6.044341 6.044341 17 S 2.590791 2.590791 3.942838 4.932827 4.932827 18 H 3.143048 2.162863 2.986780 4.278281 4.838649 19 H 2.162863 3.143048 4.386852 4.838649 4.278281 6 7 8 9 10 6 C 0.000000 7 C 2.555335 0.000000 8 C 3.754640 2.683760 0.000000 9 H 3.908126 4.615422 2.809410 0.000000 10 H 3.415614 5.369061 4.707309 2.486754 0.000000 11 H 2.158804 4.707309 5.369061 4.312557 2.484595 12 H 1.088368 2.809410 4.615422 4.996471 4.312557 13 H 2.820085 1.108820 3.584238 5.399340 5.897473 14 H 4.489868 3.584238 1.108820 2.743081 4.901535 15 O 4.559604 2.639110 2.639110 5.008597 6.460820 16 O 5.001897 2.646501 2.646501 5.415781 7.055862 17 S 3.942838 1.781039 1.781039 4.454455 5.953802 18 H 4.386852 3.325081 1.109277 3.037340 5.085699 19 H 2.986780 1.109277 3.325081 5.245788 5.912768 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 4.901535 2.743081 0.000000 14 H 5.897473 5.399340 4.328732 0.000000 15 O 6.460820 5.008597 2.751836 2.751836 0.000000 16 O 7.055862 5.415781 3.316598 3.316598 2.490566 17 S 5.953802 4.454455 2.432097 2.432097 1.445635 18 H 5.912768 5.245788 4.348357 1.749298 3.508515 19 H 5.085699 3.037340 1.749298 4.348357 3.508515 16 17 18 19 16 O 0.000000 17 S 1.446366 0.000000 18 H 2.722014 2.431791 0.000000 19 H 2.722014 2.431791 3.661156 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5187848 0.6836457 0.6075747 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4029964601 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000178 0.000000 0.000389 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100287138689 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.59D-05 Max=3.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.00D-06 Max=7.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.41D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.37D-09 Max=3.03D-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 -0.000066893 -0.000008320 0.000322723 2 6 -0.000066894 0.000008243 0.000322728 3 6 -0.000077642 -0.000023197 -0.000080298 4 6 -0.000081945 0.000009704 -0.000516256 5 6 -0.000081943 -0.000009606 -0.000516254 6 6 -0.000077644 0.000023203 -0.000080291 7 6 -0.000065228 -0.000043109 0.000625961 8 6 -0.000065234 0.000042969 0.000625970 9 1 -0.000006183 -0.000002041 -0.000007179 10 1 0.000002431 -0.000003443 -0.000073340 11 1 0.000002431 0.000003458 -0.000073337 12 1 -0.000006183 0.000002042 -0.000007177 13 1 -0.000012121 0.000042303 0.000069041 14 1 -0.000012116 -0.000042320 0.000069033 15 8 0.001098476 0.000000097 -0.000253223 16 8 -0.000662907 0.000000030 -0.000703952 17 16 0.000203643 0.000000006 0.000092524 18 1 -0.000012026 0.000030430 0.000091666 19 1 -0.000012023 -0.000030450 0.000091659 ------------------------------------------------------------------- Cartesian Forces: Max 0.001098476 RMS 0.000261073 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.016137062 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 17.09098 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731087 -0.710232 -0.191171 2 6 0 -0.731181 0.710175 -0.191022 3 6 0 -1.934487 1.409689 -0.152446 4 6 0 -3.142218 0.697526 -0.104739 5 6 0 -3.142125 -0.697922 -0.104885 6 6 0 -1.934300 -1.409915 -0.152741 7 6 0 0.619576 -1.342498 -0.190026 8 6 0 0.619398 1.342621 -0.189745 9 1 0 -1.940455 2.498045 -0.151069 10 1 0 -4.084949 1.242051 -0.064057 11 1 0 -4.084783 -1.242581 -0.064317 12 1 0 -1.940122 -2.498272 -0.151593 13 1 0 0.693054 -2.158725 0.557010 14 1 0 0.692767 2.158700 0.557462 15 8 0 2.064813 -0.000026 1.563176 16 8 0 2.812825 0.000272 -0.812455 17 16 0 1.737599 0.000099 0.155014 18 1 0 0.839798 1.840260 -1.156410 19 1 0 0.840043 -1.839906 -1.156795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420408 0.000000 3 C 2.437979 1.392391 0.000000 4 C 2.793350 2.412613 1.402877 0.000000 5 C 2.412613 2.793350 2.429543 1.395449 0.000000 6 C 1.392391 2.437979 2.819604 2.429543 1.402877 7 C 1.491326 2.457237 3.754889 4.280195 3.817476 8 C 2.457237 1.491326 2.555038 3.817476 4.280195 9 H 3.428881 2.158800 1.088373 2.165236 3.414726 10 H 3.882777 3.398053 2.158796 1.089451 2.157332 11 H 3.398053 3.882777 3.415564 2.157332 1.089451 12 H 2.158800 3.428881 3.907965 3.414726 2.165236 13 H 2.164736 3.289162 4.487859 4.827565 4.156999 14 H 3.289162 2.164736 2.822667 4.156999 4.827565 15 O 3.376268 3.376268 4.574392 5.511959 5.511959 16 O 3.667441 3.667441 4.995903 6.037347 6.037347 17 S 2.592069 2.592069 3.945338 4.936242 4.936242 18 H 3.147122 2.162647 2.981609 4.274143 4.837746 19 H 2.162647 3.147122 4.389374 4.837746 4.274143 6 7 8 9 10 6 C 0.000000 7 C 2.555038 0.000000 8 C 3.754889 2.685119 0.000000 9 H 3.907965 4.615739 2.808798 0.000000 10 H 3.415564 5.369201 4.707100 2.486754 0.000000 11 H 2.158796 4.707100 5.369201 4.312535 2.484632 12 H 1.088373 2.808798 4.615739 4.996317 4.312535 13 H 2.822667 1.108913 3.580850 5.396503 5.897483 14 H 4.487859 3.580850 1.108913 2.747913 4.904395 15 O 4.574392 2.639064 2.639064 5.022068 6.481529 16 O 4.995903 2.645901 2.645901 5.410173 7.048503 17 S 3.945338 1.780897 1.780897 4.456624 5.957558 18 H 4.389374 3.333519 1.109352 3.028728 5.079785 19 H 2.981609 1.109352 3.333519 5.249807 5.911690 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 4.904395 2.747913 0.000000 14 H 5.897483 5.396503 4.317425 0.000000 15 O 6.481529 5.022068 2.748467 2.748467 0.000000 16 O 7.048503 5.410172 3.321164 3.321164 2.490612 17 S 5.957558 4.456624 2.431706 2.431706 1.445680 18 H 5.911690 5.249807 4.353070 1.749394 3.504778 19 H 5.079785 3.028728 1.749394 4.353070 3.504778 16 17 18 19 16 O 0.000000 17 S 1.446412 0.000000 18 H 2.719687 2.431475 0.000000 19 H 2.719687 2.431475 3.680166 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5196477 0.6829059 0.6068571 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3603311372 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000171 0.000000 0.000394 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100419624796 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=9.82D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.58D-05 Max=3.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.97D-06 Max=7.85D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.39D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-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 -0.000062826 -0.000008687 0.000303764 2 6 -0.000062828 0.000008616 0.000303763 3 6 -0.000069810 -0.000022728 -0.000076431 4 6 -0.000070087 0.000009578 -0.000486935 5 6 -0.000070086 -0.000009485 -0.000486940 6 6 -0.000069813 0.000022735 -0.000076426 7 6 -0.000060616 -0.000039909 0.000593618 8 6 -0.000060621 0.000039778 0.000593628 9 1 -0.000005547 -0.000002004 -0.000006818 10 1 0.000003642 -0.000003421 -0.000069071 11 1 0.000003641 0.000003436 -0.000069072 12 1 -0.000005548 0.000002004 -0.000006819 13 1 -0.000011490 0.000041716 0.000064164 14 1 -0.000011484 -0.000041730 0.000064154 15 8 0.001030991 0.000000096 -0.000254141 16 8 -0.000641681 0.000000027 -0.000655174 17 16 0.000187134 0.000000001 0.000087475 18 1 -0.000011487 0.000027737 0.000088634 19 1 -0.000011484 -0.000027759 0.000088629 ------------------------------------------------------------------- Cartesian Forces: Max 0.001030991 RMS 0.000246556 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 41 Maximum DWI gradient std dev = 0.017227800 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 17.33521 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732082 -0.710176 -0.184969 2 6 0 -0.732176 0.710117 -0.184820 3 6 0 -1.935809 1.409610 -0.154022 4 6 0 -3.143843 0.697542 -0.114676 5 6 0 -3.143750 -0.697937 -0.114822 6 6 0 -1.935621 -1.409835 -0.154317 7 6 0 0.618150 -1.343153 -0.177867 8 6 0 0.617971 1.343272 -0.177586 9 1 0 -1.941731 2.497971 -0.152746 10 1 0 -4.086837 1.242070 -0.080712 11 1 0 -4.086672 -1.242597 -0.080972 12 1 0 -1.941399 -2.498197 -0.153270 13 1 0 0.690459 -2.152932 0.576397 14 1 0 0.690173 2.152903 0.576848 15 8 0 2.080806 -0.000025 1.560255 16 8 0 2.803677 0.000273 -0.823191 17 16 0 1.738683 0.000099 0.155593 18 1 0 0.837972 1.849751 -1.139822 19 1 0 0.838218 -1.849400 -1.140210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420292 0.000000 3 C 2.437910 1.392469 0.000000 4 C 2.793421 2.412719 1.402831 0.000000 5 C 2.412719 2.793421 2.429488 1.395479 0.000000 6 C 1.392469 2.437910 2.819445 2.429488 1.402831 7 C 1.491253 2.457508 3.755127 4.280306 3.817351 8 C 2.457508 1.491253 2.554750 3.817351 4.280306 9 H 3.428775 2.158813 1.088378 2.165194 3.414691 10 H 3.882849 3.398170 2.158788 1.089450 2.157360 11 H 3.398170 3.882849 3.415516 2.157360 1.089450 12 H 2.158813 3.428775 3.907811 3.414691 2.165194 13 H 2.164451 3.286395 4.485811 4.827490 4.158841 14 H 3.286395 2.164451 2.825321 4.158841 4.827490 15 O 3.385625 3.385625 4.589009 5.530727 5.530728 16 O 3.662465 3.662465 4.989664 6.030022 6.030022 17 S 2.593290 2.593290 3.947717 4.939487 4.939487 18 H 3.151196 2.162444 2.976473 4.270054 4.836884 19 H 2.162444 3.151196 4.391918 4.836885 4.270054 6 7 8 9 10 6 C 0.000000 7 C 2.554750 0.000000 8 C 3.755127 2.686425 0.000000 9 H 3.907811 4.616043 2.808206 0.000000 10 H 3.415516 5.369331 4.706893 2.486756 0.000000 11 H 2.158788 4.706893 5.369331 4.312513 2.484667 12 H 1.088378 2.808206 4.616043 4.996168 4.312513 13 H 2.825321 1.109002 3.577316 5.393605 5.897490 14 H 4.485811 3.577316 1.109002 2.752871 4.907323 15 O 4.589010 2.639019 2.639019 5.035391 6.501952 16 O 4.989664 2.645329 2.645329 5.404340 7.040775 17 S 3.947717 1.780763 1.780763 4.458686 5.961125 18 H 4.391918 3.341903 1.109423 3.020142 5.073927 19 H 2.976473 1.109423 3.341903 5.253841 5.910660 11 12 13 14 15 11 H 0.000000 12 H 2.486756 0.000000 13 H 4.907323 2.752871 0.000000 14 H 5.897490 5.393605 4.305835 0.000000 15 O 6.501953 5.035391 2.745186 2.745186 0.000000 16 O 7.040775 5.404340 3.325782 3.325782 2.490655 17 S 5.961125 4.458687 2.431336 2.431336 1.445726 18 H 5.910659 5.253841 4.357596 1.749487 3.500960 19 H 5.073927 3.020142 1.749487 4.357596 3.500960 16 17 18 19 16 O 0.000000 17 S 1.446454 0.000000 18 H 2.717502 2.431171 0.000000 19 H 2.717502 2.431171 3.699151 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5204583 0.6822033 0.6061755 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3197768451 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000165 0.000000 0.000399 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100544644926 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.57D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.94D-06 Max=7.88D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.38D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-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 -0.000058914 -0.000009068 0.000285295 2 6 -0.000058915 0.000009000 0.000285301 3 6 -0.000062421 -0.000022284 -0.000072544 4 6 -0.000059098 0.000009431 -0.000458228 5 6 -0.000059097 -0.000009343 -0.000458221 6 6 -0.000062424 0.000022290 -0.000072535 7 6 -0.000056119 -0.000036831 0.000561568 8 6 -0.000056123 0.000036706 0.000561575 9 1 -0.000004951 -0.000001968 -0.000006461 10 1 0.000004756 -0.000003400 -0.000064905 11 1 0.000004756 0.000003414 -0.000064900 12 1 -0.000004951 0.000001969 -0.000006458 13 1 -0.000010864 0.000041068 0.000059326 14 1 -0.000010859 -0.000041083 0.000059320 15 8 0.000965045 0.000000088 -0.000254028 16 8 -0.000619531 0.000000023 -0.000607749 17 16 0.000171654 0.000000005 0.000082499 18 1 -0.000010974 0.000025075 0.000085575 19 1 -0.000010972 -0.000025091 0.000085569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000965045 RMS 0.000232332 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 46 Maximum DWI gradient std dev = 0.018434733 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 17.57944 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.733057 -0.710121 -0.178786 2 6 0 -0.733152 0.710061 -0.178637 3 6 0 -1.937057 1.409534 -0.155608 4 6 0 -3.145335 0.697558 -0.124599 5 6 0 -3.145242 -0.697951 -0.124745 6 6 0 -1.936869 -1.409759 -0.155903 7 6 0 0.616733 -1.343780 -0.165665 8 6 0 0.616554 1.343897 -0.165384 9 1 0 -1.942935 2.497900 -0.154433 10 1 0 -4.088543 1.242088 -0.097330 11 1 0 -4.088378 -1.242612 -0.097590 12 1 0 -1.942602 -2.498127 -0.154956 13 1 0 0.687867 -2.146998 0.595819 14 1 0 0.687581 2.146965 0.596269 15 8 0 2.096715 -0.000024 1.557171 16 8 0 2.794337 0.000273 -0.833829 17 16 0 1.739708 0.000099 0.156170 18 1 0 0.836180 1.859224 -1.123075 19 1 0 0.836428 -1.858877 -1.123465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420182 0.000000 3 C 2.437845 1.392545 0.000000 4 C 2.793489 2.412821 1.402786 0.000000 5 C 2.412821 2.793489 2.429435 1.395509 0.000000 6 C 1.392545 2.437845 2.819293 2.429435 1.402786 7 C 1.491184 2.457767 3.755353 4.280409 3.817227 8 C 2.457767 1.491184 2.554473 3.817227 4.280409 9 H 3.428673 2.158826 1.088383 2.165153 3.414658 10 H 3.882917 3.398282 2.158780 1.089449 2.157388 11 H 3.398282 3.882917 3.415469 2.157388 1.089449 12 H 2.158826 3.428673 3.907665 3.414658 2.165153 13 H 2.164175 3.283575 4.483725 4.827415 4.160730 14 H 3.283574 2.164175 2.828046 4.160730 4.827415 15 O 3.394907 3.394907 4.603453 5.549239 5.549239 16 O 3.657356 3.657356 4.983180 6.022368 6.022368 17 S 2.594451 2.594451 3.949976 4.942563 4.942563 18 H 3.155268 2.162253 2.971373 4.266015 4.836065 19 H 2.162253 3.155268 4.394482 4.836065 4.266015 6 7 8 9 10 6 C 0.000000 7 C 2.554473 0.000000 8 C 3.755353 2.687677 0.000000 9 H 3.907665 4.616333 2.807637 0.000000 10 H 3.415469 5.369452 4.706691 2.486757 0.000000 11 H 2.158780 4.706691 5.369452 4.312493 2.484701 12 H 1.088383 2.807637 4.616333 4.996027 4.312493 13 H 2.828046 1.109089 3.573634 5.390647 5.897496 14 H 4.483724 3.573634 1.109089 2.757956 4.910320 15 O 4.603453 2.638976 2.638976 5.048562 6.522088 16 O 4.983180 2.644784 2.644784 5.398283 7.032679 17 S 3.949976 1.780636 1.780636 4.460644 5.964505 18 H 4.394482 3.350227 1.109491 3.011587 5.068127 19 H 2.971373 1.109491 3.350227 5.257888 5.909677 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 4.910320 2.757956 0.000000 14 H 5.897496 5.390647 4.293963 0.000000 15 O 6.522088 5.048562 2.741997 2.741997 0.000000 16 O 7.032679 5.398284 3.330448 3.330448 2.490695 17 S 5.964505 4.460644 2.430985 2.430985 1.445772 18 H 5.909677 5.257888 4.361927 1.749577 3.497066 19 H 5.068127 3.011587 1.749577 4.361927 3.497066 16 17 18 19 16 O 0.000000 17 S 1.446493 0.000000 18 H 2.715462 2.430879 0.000000 19 H 2.715462 2.430879 3.718100 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5212182 0.6815378 0.6055299 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2813329227 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000159 0.000000 0.000404 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100662335719 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.96D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.56D-05 Max=3.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.92D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.37D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.35D-09 Max=3.01D-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 -0.000055121 -0.000009380 0.000267308 2 6 -0.000055123 0.000009319 0.000267307 3 6 -0.000055541 -0.000021862 -0.000068631 4 6 -0.000048911 0.000009338 -0.000430092 5 6 -0.000048910 -0.000009255 -0.000430107 6 6 -0.000055545 0.000021869 -0.000068630 7 6 -0.000051745 -0.000033898 0.000529802 8 6 -0.000051750 0.000033781 0.000529809 9 1 -0.000004394 -0.000001934 -0.000006097 10 1 0.000005779 -0.000003380 -0.000060822 11 1 0.000005778 0.000003393 -0.000060826 12 1 -0.000004395 0.000001935 -0.000006102 13 1 -0.000010242 0.000040364 0.000054542 14 1 -0.000010235 -0.000040374 0.000054528 15 8 0.000900613 0.000000091 -0.000252878 16 8 -0.000596466 0.000000018 -0.000561679 17 16 0.000157178 -0.000000001 0.000077610 18 1 -0.000010487 0.000022432 0.000082481 19 1 -0.000010483 -0.000022457 0.000082479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900613 RMS 0.000218390 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 45 Maximum DWI gradient std dev = 0.019756801 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 17.82367 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734013 -0.710069 -0.172622 2 6 0 -0.734107 0.710007 -0.172473 3 6 0 -1.938230 1.409462 -0.157202 4 6 0 -3.146694 0.697574 -0.134507 5 6 0 -3.146601 -0.697964 -0.134654 6 6 0 -1.938042 -1.409687 -0.157498 7 6 0 0.615326 -1.344379 -0.153422 8 6 0 0.615147 1.344493 -0.153141 9 1 0 -1.944064 2.497833 -0.156126 10 1 0 -4.090069 1.242106 -0.113912 11 1 0 -4.089904 -1.242626 -0.114173 12 1 0 -1.943732 -2.498059 -0.156650 13 1 0 0.685278 -2.140923 0.615269 14 1 0 0.684994 2.140885 0.615717 15 8 0 2.112538 -0.000022 1.553925 16 8 0 2.784808 0.000274 -0.844367 17 16 0 1.740675 0.000099 0.156745 18 1 0 0.834421 1.868673 -1.106171 19 1 0 0.834670 -1.868330 -1.106562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420077 0.000000 3 C 2.437783 1.392617 0.000000 4 C 2.793554 2.412918 1.402742 0.000000 5 C 2.412918 2.793554 2.429386 1.395538 0.000000 6 C 1.392617 2.437783 2.819149 2.429386 1.402742 7 C 1.491118 2.458015 3.755569 4.280505 3.817106 8 C 2.458015 1.491118 2.554206 3.817106 4.280505 9 H 3.428576 2.158839 1.088388 2.165114 3.414627 10 H 3.882982 3.398388 2.158772 1.089448 2.157414 11 H 3.398388 3.882982 3.415424 2.157414 1.089448 12 H 2.158839 3.428576 3.907525 3.414627 2.165114 13 H 2.163909 3.280701 4.481600 4.827343 4.162669 14 H 3.280701 2.163909 2.830845 4.162669 4.827343 15 O 3.404113 3.404113 4.617718 5.567492 5.567492 16 O 3.652112 3.652112 4.976454 6.014386 6.014386 17 S 2.595554 2.595554 3.952114 4.945470 4.945470 18 H 3.159336 2.162077 2.966312 4.262028 4.835288 19 H 2.162077 3.159336 4.397064 4.835288 4.262028 6 7 8 9 10 6 C 0.000000 7 C 2.554206 0.000000 8 C 3.755569 2.688872 0.000000 9 H 3.907525 4.616609 2.807092 0.000000 10 H 3.415424 5.369563 4.706493 2.486759 0.000000 11 H 2.158772 4.706493 5.369563 4.312473 2.484732 12 H 1.088388 2.807092 4.616609 4.995893 4.312473 13 H 2.830845 1.109172 3.569803 5.387630 5.897502 14 H 4.481600 3.569803 1.109172 2.763168 4.913389 15 O 4.617719 2.638934 2.638934 5.061579 6.541934 16 O 4.976454 2.644267 2.644267 5.392005 7.024218 17 S 3.952114 1.780516 1.780516 4.462496 5.967697 18 H 4.397064 3.358486 1.109555 3.003067 5.062387 19 H 2.966312 1.109555 3.358487 5.261946 5.908741 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 4.913389 2.763169 0.000000 14 H 5.897502 5.387630 4.281808 0.000000 15 O 6.541934 5.061579 2.738905 2.738905 0.000000 16 O 7.024218 5.392004 3.335159 3.335159 2.490733 17 S 5.967698 4.462496 2.430655 2.430655 1.445819 18 H 5.908741 5.261946 4.366057 1.749664 3.493095 19 H 5.062387 3.003066 1.749664 4.366057 3.493095 16 17 18 19 16 O 0.000000 17 S 1.446526 0.000000 18 H 2.713570 2.430600 0.000000 19 H 2.713570 2.430600 3.737003 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5219285 0.6809092 0.6049200 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2449974626 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000153 0.000000 0.000408 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100772828074 A.U. after 12 cycles NFock= 11 Conv=0.78D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.54D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.89D-06 Max=7.94D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.36D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-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 -0.000051476 -0.000009694 0.000249763 2 6 -0.000051476 0.000009631 0.000249771 3 6 -0.000049102 -0.000021460 -0.000064715 4 6 -0.000039535 0.000009233 -0.000402541 5 6 -0.000039534 -0.000009153 -0.000402522 6 6 -0.000049103 0.000021466 -0.000064700 7 6 -0.000047485 -0.000031103 0.000498318 8 6 -0.000047488 0.000030990 0.000498324 9 1 -0.000003874 -0.000001902 -0.000005746 10 1 0.000006711 -0.000003361 -0.000056841 11 1 0.000006712 0.000003375 -0.000056833 12 1 -0.000003874 0.000001903 -0.000005738 13 1 -0.000009622 0.000039596 0.000049796 14 1 -0.000009620 -0.000039612 0.000049795 15 8 0.000837663 0.000000076 -0.000250727 16 8 -0.000572521 0.000000017 -0.000516915 17 16 0.000143663 0.000000006 0.000072794 18 1 -0.000010020 0.000019833 0.000079361 19 1 -0.000010020 -0.000019843 0.000079355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000837663 RMS 0.000204717 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 47 Maximum DWI gradient std dev = 0.021224246 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 18.06790 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734948 -0.710020 -0.166476 2 6 0 -0.735042 0.709957 -0.166327 3 6 0 -1.939328 1.409394 -0.158806 4 6 0 -3.147920 0.697588 -0.144401 5 6 0 -3.147827 -0.697977 -0.144547 6 6 0 -1.939140 -1.409618 -0.159101 7 6 0 0.613929 -1.344948 -0.141141 8 6 0 0.613750 1.345060 -0.140859 9 1 0 -1.945120 2.497770 -0.157826 10 1 0 -4.091415 1.242122 -0.130459 11 1 0 -4.091249 -1.242640 -0.130719 12 1 0 -1.944788 -2.497996 -0.158349 13 1 0 0.682696 -2.134707 0.634740 14 1 0 0.682411 2.134665 0.635187 15 8 0 2.128273 -0.000021 1.550515 16 8 0 2.775090 0.000274 -0.854803 17 16 0 1.741583 0.000099 0.157317 18 1 0 0.832693 1.878094 -1.089111 19 1 0 0.832943 -1.877754 -1.089505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419976 0.000000 3 C 2.437725 1.392685 0.000000 4 C 2.793615 2.413009 1.402701 0.000000 5 C 2.413009 2.793615 2.429338 1.395566 0.000000 6 C 1.392685 2.437725 2.819012 2.429338 1.402701 7 C 1.491055 2.458250 3.755773 4.280593 3.816988 8 C 2.458250 1.491055 2.553952 3.816988 4.280593 9 H 3.428485 2.158851 1.088392 2.165078 3.414598 10 H 3.883043 3.398488 2.158764 1.089447 2.157439 11 H 3.398488 3.883043 3.415382 2.157439 1.089447 12 H 2.158851 3.428485 3.907393 3.414598 2.165078 13 H 2.163653 3.277774 4.479439 4.827274 4.164659 14 H 3.277774 2.163653 2.833719 4.164659 4.827274 15 O 3.413238 3.413238 4.631804 5.585483 5.585483 16 O 3.646736 3.646735 4.969484 6.006078 6.006078 17 S 2.596597 2.596597 3.954131 4.948208 4.948208 18 H 3.163398 2.161913 2.961292 4.258093 4.834551 19 H 2.161913 3.163398 4.399663 4.834551 4.258093 6 7 8 9 10 6 C 0.000000 7 C 2.553952 0.000000 8 C 3.755773 2.690008 0.000000 9 H 3.907393 4.616871 2.806572 0.000000 10 H 3.415382 5.369666 4.706302 2.486761 0.000000 11 H 2.158764 4.706302 5.369666 4.312455 2.484762 12 H 1.088392 2.806572 4.616871 4.995766 4.312455 13 H 2.833719 1.109251 3.565822 5.384554 5.897511 14 H 4.479439 3.565821 1.109251 2.768508 4.916530 15 O 4.631804 2.638895 2.638895 5.074438 6.561487 16 O 4.969484 2.643777 2.643777 5.385504 7.015394 17 S 3.954131 1.780403 1.780403 4.464242 5.970703 18 H 4.399663 3.366676 1.109614 2.994585 5.056710 19 H 2.961292 1.109614 3.366676 5.266011 5.907851 11 12 13 14 15 11 H 0.000000 12 H 2.486761 0.000000 13 H 4.916530 2.768508 0.000000 14 H 5.897511 5.384554 4.269372 0.000000 15 O 6.561487 5.074438 2.735914 2.735914 0.000000 16 O 7.015394 5.385504 3.339910 3.339910 2.490768 17 S 5.970703 4.464242 2.430344 2.430344 1.445867 18 H 5.907851 5.266012 4.369981 1.749748 3.489050 19 H 5.056710 2.994585 1.749748 4.369981 3.489050 16 17 18 19 16 O 0.000000 17 S 1.446556 0.000000 18 H 2.711828 2.430334 0.000000 19 H 2.711828 2.430334 3.755848 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5225906 0.6803175 0.6043458 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2107692635 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000146 0.000000 0.000413 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100876246903 A.U. after 12 cycles NFock= 11 Conv=0.80D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.53D-05 Max=3.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.86D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-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 -0.000047984 -0.000010007 0.000232654 2 6 -0.000047987 0.000009955 0.000232640 3 6 -0.000043077 -0.000021083 -0.000060767 4 6 -0.000030947 0.000009115 -0.000375494 5 6 -0.000030945 -0.000009041 -0.000375515 6 6 -0.000043083 0.000021091 -0.000060772 7 6 -0.000043331 -0.000028435 0.000467108 8 6 -0.000043336 0.000028334 0.000467114 9 1 -0.000003390 -0.000001873 -0.000005381 10 1 0.000007561 -0.000003344 -0.000052929 11 1 0.000007559 0.000003354 -0.000052937 12 1 -0.000003391 0.000001873 -0.000005387 13 1 -0.000009013 0.000038776 0.000045113 14 1 -0.000009006 -0.000038783 0.000045096 15 8 0.000776162 0.000000085 -0.000247591 16 8 -0.000547728 0.000000014 -0.000473425 17 16 0.000131088 -0.000000005 0.000068056 18 1 -0.000009579 0.000017252 0.000076209 19 1 -0.000009574 -0.000017279 0.000076206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000776162 RMS 0.000191303 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 47 Maximum DWI gradient std dev = 0.022864303 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 18.31213 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.735862 -0.709973 -0.160346 2 6 0 -0.735957 0.709909 -0.160198 3 6 0 -1.940351 1.409329 -0.160416 4 6 0 -3.149014 0.697603 -0.154281 5 6 0 -3.148921 -0.697989 -0.154427 6 6 0 -1.940163 -1.409554 -0.160712 7 6 0 0.612543 -1.345488 -0.128822 8 6 0 0.612364 1.345596 -0.128541 9 1 0 -1.946102 2.497710 -0.159531 10 1 0 -4.092581 1.242138 -0.146971 11 1 0 -4.092416 -1.242652 -0.147232 12 1 0 -1.945770 -2.497936 -0.160055 13 1 0 0.680120 -2.128351 0.654226 14 1 0 0.679836 2.128305 0.654672 15 8 0 2.143917 -0.000019 1.546942 16 8 0 2.765186 0.000275 -0.865135 17 16 0 1.742432 0.000099 0.157885 18 1 0 0.830996 1.887481 -1.071901 19 1 0 0.831248 -1.887146 -1.072296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419882 0.000000 3 C 2.437670 1.392751 0.000000 4 C 2.793672 2.413095 1.402661 0.000000 5 C 2.413095 2.793672 2.429294 1.395592 0.000000 6 C 1.392751 2.437670 2.818883 2.429294 1.402661 7 C 1.490996 2.458473 3.755966 4.280674 3.816873 8 C 2.458473 1.490996 2.553709 3.816873 4.280674 9 H 3.428398 2.158862 1.088396 2.165043 3.414571 10 H 3.883101 3.398583 2.158756 1.089446 2.157462 11 H 3.398583 3.883101 3.415342 2.157462 1.089446 12 H 2.158862 3.428398 3.907269 3.414571 2.165043 13 H 2.163407 3.274794 4.477241 4.827210 4.166702 14 H 3.274795 2.163407 2.836666 4.166702 4.827210 15 O 3.422279 3.422279 4.645705 5.603209 5.603209 16 O 3.641225 3.641225 4.962272 5.997444 5.997444 17 S 2.597579 2.597579 3.956025 4.950777 4.950777 18 H 3.167451 2.161763 2.956315 4.254211 4.833855 19 H 2.161763 3.167451 4.402276 4.833855 4.254211 6 7 8 9 10 6 C 0.000000 7 C 2.553709 0.000000 8 C 3.755966 2.691084 0.000000 9 H 3.907269 4.617118 2.806078 0.000000 10 H 3.415342 5.369760 4.706118 2.486763 0.000000 11 H 2.158756 4.706118 5.369760 4.312438 2.484790 12 H 1.088396 2.806078 4.617118 4.995646 4.312438 13 H 2.836666 1.109327 3.561689 5.381420 5.897524 14 H 4.477242 3.561689 1.109327 2.773976 4.919745 15 O 4.645706 2.638859 2.638859 5.087137 6.580745 16 O 4.962272 2.643314 2.643314 5.378782 7.006208 17 S 3.956025 1.780296 1.780296 4.465881 5.973522 18 H 4.402275 3.374789 1.109670 2.986147 5.051097 19 H 2.956315 1.109670 3.374790 5.270083 5.907007 11 12 13 14 15 11 H 0.000000 12 H 2.486763 0.000000 13 H 4.919745 2.773976 0.000000 14 H 5.897524 5.381421 4.256656 0.000000 15 O 6.580745 5.087137 2.733028 2.733028 0.000000 16 O 7.006208 5.378782 3.344699 3.344699 2.490801 17 S 5.973523 4.465881 2.430054 2.430054 1.445914 18 H 5.907007 5.270082 4.373692 1.749828 3.484932 19 H 5.051096 2.986147 1.749828 4.373693 3.484932 16 17 18 19 16 O 0.000000 17 S 1.446582 0.000000 18 H 2.710238 2.430082 0.000000 19 H 2.710238 2.430082 3.774626 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5232058 0.6797626 0.6038073 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1786481218 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000140 0.000000 0.000417 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100972710961 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.52D-05 Max=3.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.83D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 30 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-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 -0.000044602 -0.000010247 0.000215921 2 6 -0.000044602 0.000010193 0.000215943 3 6 -0.000037564 -0.000020729 -0.000056837 4 6 -0.000023074 0.000009067 -0.000348997 5 6 -0.000023074 -0.000008996 -0.000348973 6 6 -0.000037564 0.000020735 -0.000056826 7 6 -0.000039291 -0.000025925 0.000436162 8 6 -0.000039293 0.000025826 0.000436168 9 1 -0.000002943 -0.000001844 -0.000005032 10 1 0.000008325 -0.000003325 -0.000049115 11 1 0.000008326 0.000003338 -0.000049104 12 1 -0.000002942 0.000001845 -0.000005024 13 1 -0.000008407 0.000037890 0.000040465 14 1 -0.000008403 -0.000037902 0.000040466 15 8 0.000716077 0.000000064 -0.000243479 16 8 -0.000522058 0.000000009 -0.000431222 17 16 0.000119395 0.000000011 0.000063436 18 1 -0.000009153 0.000014724 0.000073025 19 1 -0.000009153 -0.000014731 0.000073022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000716077 RMS 0.000178135 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 13 Maximum DWI gradient std dev = 0.024705958 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 18.55636 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.736756 -0.709929 -0.154232 2 6 0 -0.736850 0.709863 -0.154084 3 6 0 -1.941298 1.409269 -0.162034 4 6 0 -3.149975 0.697616 -0.164146 5 6 0 -3.149882 -0.698001 -0.164292 6 6 0 -1.941110 -1.409493 -0.162329 7 6 0 0.611167 -1.345996 -0.116470 8 6 0 0.610988 1.346102 -0.116187 9 1 0 -1.947010 2.497654 -0.161243 10 1 0 -4.093568 1.242153 -0.163450 11 1 0 -4.093403 -1.242663 -0.163710 12 1 0 -1.946677 -2.497879 -0.161765 13 1 0 0.677552 -2.121857 0.673721 14 1 0 0.677269 2.121806 0.674166 15 8 0 2.159467 -0.000018 1.543206 16 8 0 2.755097 0.000275 -0.875362 17 16 0 1.743222 0.000099 0.158451 18 1 0 0.829329 1.896829 -1.054541 19 1 0 0.829582 -1.896497 -1.054939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419793 0.000000 3 C 2.437618 1.392812 0.000000 4 C 2.793726 2.413176 1.402624 0.000000 5 C 2.413176 2.793726 2.429252 1.395617 0.000000 6 C 1.392812 2.437618 2.818762 2.429252 1.402624 7 C 1.490940 2.458683 3.756147 4.280749 3.816762 8 C 2.458683 1.490940 2.553479 3.816762 4.280749 9 H 3.428316 2.158873 1.088400 2.165010 3.414545 10 H 3.883156 3.398673 2.158749 1.089445 2.157485 11 H 3.398673 3.883156 3.415304 2.157485 1.089445 12 H 2.158873 3.428316 3.907152 3.414545 2.165010 13 H 2.163172 3.271763 4.475010 4.827153 4.168798 14 H 3.271763 2.163172 2.839689 4.168798 4.827153 15 O 3.431235 3.431235 4.659421 5.620668 5.620668 16 O 3.635582 3.635582 4.954819 5.988488 5.988488 17 S 2.598500 2.598500 3.957797 4.953178 4.953178 18 H 3.171493 2.161627 2.951383 4.250385 4.833199 19 H 2.161627 3.171493 4.404900 4.833198 4.250385 6 7 8 9 10 6 C 0.000000 7 C 2.553479 0.000000 8 C 3.756147 2.692098 0.000000 9 H 3.907152 4.617350 2.805611 0.000000 10 H 3.415304 5.369847 4.705942 2.486765 0.000000 11 H 2.158749 4.705942 5.369847 4.312422 2.484816 12 H 1.088400 2.805611 4.617350 4.995533 4.312422 13 H 2.839689 1.109400 3.557404 5.378231 5.897542 14 H 4.475009 3.557404 1.109400 2.779570 4.923036 15 O 4.659421 2.638828 2.638828 5.099673 6.599705 16 O 4.954819 2.642877 2.642877 5.371841 6.996663 17 S 3.957797 1.780197 1.780197 4.467415 5.976156 18 H 4.404901 3.382823 1.109722 2.977756 5.045549 19 H 2.951383 1.109722 3.382823 5.274156 5.906207 11 12 13 14 15 11 H 0.000000 12 H 2.486765 0.000000 13 H 4.923036 2.779570 0.000000 14 H 5.897542 5.378231 4.243662 0.000000 15 O 6.599705 5.099672 2.730252 2.730252 0.000000 16 O 6.996663 5.371841 3.349522 3.349522 2.490832 17 S 5.976156 4.467415 2.429785 2.429785 1.445962 18 H 5.906208 5.274156 4.377187 1.749905 3.480745 19 H 5.045549 2.977757 1.749905 4.377187 3.480745 16 17 18 19 16 O 0.000000 17 S 1.446603 0.000000 18 H 2.708801 2.429843 0.000000 19 H 2.708801 2.429842 3.793327 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5237751 0.6792444 0.6033043 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1486303497 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000134 0.000000 0.000421 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101062332604 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.51D-05 Max=3.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.81D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-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 -0.000041376 -0.000010493 0.000199604 2 6 -0.000041380 0.000010450 0.000199581 3 6 -0.000032438 -0.000020397 -0.000052891 4 6 -0.000015951 0.000008996 -0.000322939 5 6 -0.000015950 -0.000008930 -0.000322962 6 6 -0.000032444 0.000020405 -0.000052888 7 6 -0.000035339 -0.000023544 0.000405471 8 6 -0.000035345 0.000023456 0.000405480 9 1 -0.000002529 -0.000001818 -0.000004671 10 1 0.000009013 -0.000003311 -0.000045360 11 1 0.000009011 0.000003320 -0.000045367 12 1 -0.000002530 0.000001818 -0.000004679 13 1 -0.000007811 0.000036951 0.000035886 14 1 -0.000007803 -0.000036957 0.000035870 15 8 0.000657348 0.000000077 -0.000238466 16 8 -0.000495607 0.000000010 -0.000390196 17 16 0.000108629 -0.000000008 0.000058905 18 1 -0.000008752 0.000012216 0.000069811 19 1 -0.000008749 -0.000012241 0.000069809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000657348 RMS 0.000165203 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 15 Maximum DWI gradient std dev = 0.026804393 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 18.80059 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.737628 -0.709888 -0.148133 2 6 0 -0.737722 0.709821 -0.147984 3 6 0 -1.942169 1.409212 -0.163657 4 6 0 -3.150803 0.697629 -0.173997 5 6 0 -3.150710 -0.698012 -0.174143 6 6 0 -1.941982 -1.409437 -0.163952 7 6 0 0.609803 -1.346473 -0.104084 8 6 0 0.609623 1.346575 -0.103802 9 1 0 -1.947843 2.497601 -0.162957 10 1 0 -4.094377 1.242166 -0.179896 11 1 0 -4.094212 -1.242674 -0.180157 12 1 0 -1.947511 -2.497826 -0.163481 13 1 0 0.674994 -2.115224 0.693219 14 1 0 0.674713 2.115169 0.693661 15 8 0 2.174920 -0.000016 1.539307 16 8 0 2.744825 0.000275 -0.885481 17 16 0 1.743954 0.000099 0.159013 18 1 0 0.827691 1.906133 -1.037038 19 1 0 0.827945 -1.905806 -1.037437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419709 0.000000 3 C 2.437570 1.392870 0.000000 4 C 2.793777 2.413252 1.402588 0.000000 5 C 2.413252 2.793777 2.429213 1.395641 0.000000 6 C 1.392870 2.437570 2.818649 2.429213 1.402588 7 C 1.490889 2.458881 3.756316 4.280817 3.816657 8 C 2.458881 1.490889 2.553263 3.816657 4.280817 9 H 3.428240 2.158883 1.088404 2.164979 3.414522 10 H 3.883206 3.398756 2.158742 1.089444 2.157506 11 H 3.398756 3.883206 3.415268 2.157506 1.089444 12 H 2.158883 3.428240 3.907042 3.414522 2.164979 13 H 2.162948 3.268680 4.472743 4.827104 4.170950 14 H 3.268680 2.162948 2.842788 4.170950 4.827104 15 O 3.440102 3.440102 4.672947 5.637858 5.637858 16 O 3.629806 3.629806 4.947125 5.979209 5.979209 17 S 2.599359 2.599359 3.959447 4.955410 4.955410 18 H 3.175523 2.161504 2.946499 4.246615 4.832581 19 H 2.161504 3.175523 4.407536 4.832581 4.246615 6 7 8 9 10 6 C 0.000000 7 C 2.553263 0.000000 8 C 3.756316 2.693048 0.000000 9 H 3.907042 4.617567 2.805173 0.000000 10 H 3.415268 5.369926 4.705774 2.486767 0.000000 11 H 2.158742 4.705774 5.369926 4.312407 2.484840 12 H 1.088404 2.805173 4.617567 4.995428 4.312407 13 H 2.842788 1.109469 3.552967 5.374986 5.897568 14 H 4.472744 3.552967 1.109469 2.785292 4.926404 15 O 4.672947 2.638801 2.638801 5.112042 6.618366 16 O 4.947125 2.642466 2.642466 5.364682 6.986761 17 S 3.959447 1.780105 1.780105 4.468841 5.978603 18 H 4.407536 3.390770 1.109769 2.969418 5.040070 19 H 2.946499 1.109769 3.390770 5.278230 5.905452 11 12 13 14 15 11 H 0.000000 12 H 2.486767 0.000000 13 H 4.926404 2.785292 0.000000 14 H 5.897568 5.374986 4.230393 0.000000 15 O 6.618366 5.112042 2.727590 2.727590 0.000000 16 O 6.986760 5.364681 3.354374 3.354374 2.490861 17 S 5.978603 4.468842 2.429535 2.429535 1.446009 18 H 5.905452 5.278230 4.380459 1.749977 3.476490 19 H 5.040070 2.969418 1.749977 4.380459 3.476490 16 17 18 19 16 O 0.000000 17 S 1.446620 0.000000 18 H 2.707520 2.429617 0.000000 19 H 2.707520 2.429617 3.811940 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5242997 0.6787628 0.6028368 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1207159298 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000128 0.000000 0.000425 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101145217666 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.49D-05 Max=3.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-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 -0.000038289 -0.000010714 0.000183598 2 6 -0.000038288 0.000010667 0.000183608 3 6 -0.000027742 -0.000020090 -0.000048964 4 6 -0.000009534 0.000008941 -0.000297379 5 6 -0.000009532 -0.000008880 -0.000297362 6 6 -0.000027742 0.000020096 -0.000048959 7 6 -0.000031507 -0.000021328 0.000375035 8 6 -0.000031509 0.000021243 0.000375040 9 1 -0.000002150 -0.000001793 -0.000004322 10 1 0.000009619 -0.000003295 -0.000041692 11 1 0.000009621 0.000003306 -0.000041685 12 1 -0.000002150 0.000001794 -0.000004315 13 1 -0.000007213 0.000035948 0.000031345 14 1 -0.000007209 -0.000035957 0.000031344 15 8 0.000599960 0.000000057 -0.000232492 16 8 -0.000468361 0.000000004 -0.000350347 17 16 0.000098757 0.000000008 0.000054428 18 1 -0.000008366 0.000009762 0.000066561 19 1 -0.000008366 -0.000009768 0.000066560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000599960 RMS 0.000152495 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 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 64 Maximum DWI gradient std dev = 0.029205673 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 19.04482 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.738478 -0.709850 -0.142046 2 6 0 -0.738573 0.709781 -0.141898 3 6 0 -1.942965 1.409160 -0.165285 4 6 0 -3.151500 0.697641 -0.183834 5 6 0 -3.151407 -0.698022 -0.183980 6 6 0 -1.942777 -1.409384 -0.165580 7 6 0 0.608449 -1.346916 -0.091669 8 6 0 0.608270 1.347017 -0.091386 9 1 0 -1.948602 2.497553 -0.164676 10 1 0 -4.095008 1.242179 -0.196312 11 1 0 -4.094843 -1.242683 -0.196571 12 1 0 -1.948270 -2.497777 -0.165198 13 1 0 0.672448 -2.108455 0.712712 14 1 0 0.672168 2.108395 0.713154 15 8 0 2.190274 -0.000015 1.535245 16 8 0 2.734370 0.000276 -0.895490 17 16 0 1.744626 0.000099 0.159572 18 1 0 0.826081 1.915389 -1.019392 19 1 0 0.826336 -1.915065 -1.019794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419632 0.000000 3 C 2.437526 1.392924 0.000000 4 C 2.793824 2.413322 1.402555 0.000000 5 C 2.413322 2.793824 2.429176 1.395663 0.000000 6 C 1.392924 2.437526 2.818544 2.429176 1.402555 7 C 1.490840 2.459064 3.756473 4.280879 3.816557 8 C 2.459064 1.490840 2.553061 3.816557 4.280879 9 H 3.428169 2.158892 1.088407 2.164951 3.414500 10 H 3.883254 3.398834 2.158735 1.089443 2.157525 11 H 3.398834 3.883254 3.415235 2.157525 1.089443 12 H 2.158892 3.428169 3.906941 3.414500 2.164951 13 H 2.162734 3.265546 4.470445 4.827064 4.173158 14 H 3.265546 2.162734 2.845962 4.173158 4.827064 15 O 3.448878 3.448878 4.686282 5.654777 5.654777 16 O 3.623897 3.623897 4.939192 5.969610 5.969610 17 S 2.600156 2.600156 3.960973 4.957474 4.957474 18 H 3.179538 2.161395 2.941663 4.242902 4.832002 19 H 2.161395 3.179538 4.410180 4.832002 4.242902 6 7 8 9 10 6 C 0.000000 7 C 2.553061 0.000000 8 C 3.756473 2.693933 0.000000 9 H 3.906941 4.617768 2.804764 0.000000 10 H 3.415235 5.369998 4.705617 2.486770 0.000000 11 H 2.158735 4.705617 5.369998 4.312393 2.484862 12 H 1.088407 2.804764 4.617768 4.995330 4.312393 13 H 2.845962 1.109534 3.548376 5.371687 5.897603 14 H 4.470445 3.548376 1.109534 2.791140 4.929850 15 O 4.686281 2.638780 2.638780 5.124243 6.636724 16 O 4.939192 2.642082 2.642082 5.357304 6.976502 17 S 3.960973 1.780020 1.780020 4.470162 5.980865 18 H 4.410180 3.398628 1.109812 2.961135 5.034660 19 H 2.941663 1.109812 3.398628 5.282301 5.904739 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 4.929850 2.791140 0.000000 14 H 5.897602 5.371686 4.216850 0.000000 15 O 6.636724 5.124243 2.725046 2.725045 0.000000 16 O 6.976502 5.357304 3.359253 3.359253 2.490887 17 S 5.980865 4.470162 2.429306 2.429306 1.446056 18 H 5.904740 5.282301 4.383504 1.750044 3.472170 19 H 5.034660 2.961136 1.750044 4.383504 3.472170 16 17 18 19 16 O 0.000000 17 S 1.446634 0.000000 18 H 2.706395 2.429406 0.000000 19 H 2.706395 2.429406 3.830454 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5247806 0.6783177 0.6024047 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0949030324 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000121 0.000000 0.000428 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101221465245 A.U. after 12 cycles NFock= 11 Conv=0.81D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.48D-05 Max=3.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 54 RMS=3.88D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-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 -0.000035375 -0.000010974 0.000167934 2 6 -0.000035377 0.000010937 0.000167928 3 6 -0.000023376 -0.000019804 -0.000045029 4 6 -0.000003843 0.000008829 -0.000272210 5 6 -0.000003841 -0.000008772 -0.000272235 6 6 -0.000023381 0.000019810 -0.000045025 7 6 -0.000027757 -0.000019243 0.000344832 8 6 -0.000027761 0.000019170 0.000344835 9 1 -0.000001805 -0.000001771 -0.000003962 10 1 0.000010154 -0.000003282 -0.000038081 11 1 0.000010152 0.000003290 -0.000038088 12 1 -0.000001806 0.000001771 -0.000003969 13 1 -0.000006628 0.000034888 0.000026871 14 1 -0.000006621 -0.000034893 0.000026856 15 8 0.000543865 0.000000070 -0.000225593 16 8 -0.000440320 0.000000005 -0.000311640 17 16 0.000089716 -0.000000009 0.000050020 18 1 -0.000008000 0.000007333 0.000063278 19 1 -0.000007997 -0.000007356 0.000063277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000543865 RMS 0.000139999 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 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 15 Maximum DWI gradient std dev = 0.031984689 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 19.28905 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739306 -0.709815 -0.135972 2 6 0 -0.739401 0.709745 -0.135824 3 6 0 -1.943684 1.409112 -0.166916 4 6 0 -3.152065 0.697652 -0.193656 5 6 0 -3.151972 -0.698031 -0.193802 6 6 0 -1.943496 -1.409335 -0.167211 7 6 0 0.607107 -1.347327 -0.079225 8 6 0 0.606928 1.347424 -0.078943 9 1 0 -1.949286 2.497508 -0.166396 10 1 0 -4.095462 1.242191 -0.212696 11 1 0 -4.095297 -1.242692 -0.212957 12 1 0 -1.948954 -2.497732 -0.166920 13 1 0 0.669915 -2.101550 0.732195 14 1 0 0.669636 2.101486 0.732635 15 8 0 2.205525 -0.000013 1.531021 16 8 0 2.723735 0.000276 -0.905389 17 16 0 1.745240 0.000099 0.160127 18 1 0 0.824498 1.924590 -1.001609 19 1 0 0.824755 -1.924271 -1.002012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419560 0.000000 3 C 2.437484 1.392974 0.000000 4 C 2.793867 2.413387 1.402524 0.000000 5 C 2.413387 2.793867 2.429143 1.395684 0.000000 6 C 1.392974 2.437484 2.818447 2.429143 1.402524 7 C 1.490796 2.459234 3.756618 4.280936 3.816463 8 C 2.459234 1.490796 2.552874 3.816463 4.280936 9 H 3.428104 2.158901 1.088411 2.164925 3.414480 10 H 3.883297 3.398905 2.158729 1.089442 2.157544 11 H 3.398905 3.883297 3.415204 2.157544 1.089442 12 H 2.158901 3.428104 3.906847 3.414480 2.164925 13 H 2.162533 3.262362 4.468114 4.827035 4.175423 14 H 3.262362 2.162533 2.849212 4.175423 4.827035 15 O 3.457560 3.457560 4.699421 5.671421 5.671422 16 O 3.617857 3.617857 4.931020 5.959692 5.959692 17 S 2.600890 2.600890 3.962377 4.959369 4.959369 18 H 3.183536 2.161299 2.936880 4.239247 4.831460 19 H 2.161299 3.183536 4.412830 4.831461 4.239247 6 7 8 9 10 6 C 0.000000 7 C 2.552874 0.000000 8 C 3.756618 2.694751 0.000000 9 H 3.906847 4.617954 2.804384 0.000000 10 H 3.415204 5.370063 4.705469 2.486772 0.000000 11 H 2.158729 4.705469 5.370063 4.312380 2.484883 12 H 1.088411 2.804384 4.617954 4.995240 4.312380 13 H 2.849212 1.109595 3.543633 5.368334 5.897648 14 H 4.468114 3.543633 1.109595 2.797113 4.933376 15 O 4.699421 2.638766 2.638766 5.136273 6.654778 16 O 4.931020 2.641722 2.641722 5.349711 6.965891 17 S 3.962377 1.779942 1.779942 4.471375 5.982942 18 H 4.412830 3.406390 1.109851 2.952913 5.029321 19 H 2.936880 1.109851 3.406390 5.286368 5.904069 11 12 13 14 15 11 H 0.000000 12 H 2.486772 0.000000 13 H 4.933376 2.797113 0.000000 14 H 5.897648 5.368335 4.203036 0.000000 15 O 6.654778 5.136273 2.722623 2.722623 0.000000 16 O 6.965891 5.349711 3.364154 3.364154 2.490911 17 S 5.982942 4.471375 2.429098 2.429098 1.446103 18 H 5.904069 5.286367 4.386317 1.750107 3.467788 19 H 5.029321 2.952913 1.750107 4.386317 3.467788 16 17 18 19 16 O 0.000000 17 S 1.446643 0.000000 18 H 2.705429 2.429210 0.000000 19 H 2.705429 2.429210 3.848861 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5252188 0.6779090 0.6020079 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0711886980 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000115 0.000000 0.000431 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101291167563 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.47D-05 Max=3.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.06D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.98D-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 -0.000032591 -0.000011202 0.000152567 2 6 -0.000032592 0.000011163 0.000152574 3 6 -0.000019437 -0.000019541 -0.000041119 4 6 0.000001184 0.000008742 -0.000247490 5 6 0.000001184 -0.000008690 -0.000247472 6 6 -0.000019436 0.000019547 -0.000041117 7 6 -0.000024107 -0.000017317 0.000314844 8 6 -0.000024108 0.000017244 0.000314846 9 1 -0.000001491 -0.000001750 -0.000003614 10 1 0.000010614 -0.000003267 -0.000034539 11 1 0.000010616 0.000003277 -0.000034532 12 1 -0.000001490 0.000001751 -0.000003607 13 1 -0.000006044 0.000033768 0.000022438 14 1 -0.000006041 -0.000033775 0.000022438 15 8 0.000488992 0.000000046 -0.000217859 16 8 -0.000411514 -0.000000001 -0.000274028 17 16 0.000081554 0.000000010 0.000045751 18 1 -0.000007646 0.000004962 0.000059961 19 1 -0.000007648 -0.000004967 0.000059960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488992 RMS 0.000127708 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 15 Maximum DWI gradient std dev = 0.035246945 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 19.53328 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.740113 -0.709783 -0.129909 2 6 0 -0.740207 0.709711 -0.129761 3 6 0 -1.944326 1.409067 -0.168550 4 6 0 -3.152498 0.697663 -0.203465 5 6 0 -3.152405 -0.698040 -0.203611 6 6 0 -1.944138 -1.409291 -0.168845 7 6 0 0.605777 -1.347703 -0.066756 8 6 0 0.605598 1.347798 -0.066474 9 1 0 -1.949896 2.497466 -0.168118 10 1 0 -4.095740 1.242202 -0.229052 11 1 0 -4.095574 -1.242699 -0.229312 12 1 0 -1.949564 -2.497691 -0.168641 13 1 0 0.667397 -2.094512 0.751661 14 1 0 0.667118 2.094443 0.752100 15 8 0 2.220673 -0.000012 1.526635 16 8 0 2.712922 0.000277 -0.915175 17 16 0 1.745796 0.000099 0.160678 18 1 0 0.822942 1.933733 -0.983691 19 1 0 0.823199 -1.933417 -0.984097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419494 0.000000 3 C 2.437447 1.393020 0.000000 4 C 2.793907 2.413446 1.402496 0.000000 5 C 2.413446 2.793907 2.429112 1.395703 0.000000 6 C 1.393020 2.437447 2.818358 2.429112 1.402496 7 C 1.490755 2.459390 3.756750 4.280986 3.816376 8 C 2.459390 1.490755 2.552701 3.816376 4.280986 9 H 3.428044 2.158909 1.088414 2.164900 3.414462 10 H 3.883337 3.398971 2.158723 1.089441 2.157560 11 H 3.398971 3.883337 3.415176 2.157560 1.089441 12 H 2.158909 3.428044 3.906762 3.414462 2.164900 13 H 2.162343 3.259129 4.465754 4.827018 4.177747 14 H 3.259129 2.162343 2.852539 4.177747 4.827018 15 O 3.466145 3.466145 4.712364 5.687790 5.687790 16 O 3.611686 3.611686 4.922611 5.949457 5.949457 17 S 2.601560 2.601560 3.963658 4.961096 4.961096 18 H 3.187516 2.161217 2.932149 4.235651 4.830956 19 H 2.161217 3.187515 4.415485 4.830955 4.235651 6 7 8 9 10 6 C 0.000000 7 C 2.552701 0.000000 8 C 3.756750 2.695501 0.000000 9 H 3.906762 4.618124 2.804036 0.000000 10 H 3.415176 5.370122 4.705333 2.486774 0.000000 11 H 2.158723 4.705333 5.370122 4.312368 2.484901 12 H 1.088414 2.804036 4.618124 4.995157 4.312368 13 H 2.852539 1.109652 3.538737 5.364931 5.897706 14 H 4.465753 3.538737 1.109652 2.803212 4.936982 15 O 4.712363 2.638760 2.638760 5.148129 6.672525 16 O 4.922611 2.641387 2.641387 5.341903 6.954928 17 S 3.963658 1.779871 1.779871 4.472481 5.984835 18 H 4.415485 3.414052 1.109886 2.944755 5.024054 19 H 2.932149 1.109886 3.414052 5.290426 5.903440 11 12 13 14 15 11 H 0.000000 12 H 2.486774 0.000000 13 H 4.936982 2.803211 0.000000 14 H 5.897705 5.364931 4.188955 0.000000 15 O 6.672525 5.148129 2.720327 2.720327 0.000000 16 O 6.954928 5.341903 3.369073 3.369073 2.490933 17 S 5.984835 4.472481 2.428910 2.428910 1.446149 18 H 5.903440 5.290426 4.388895 1.750166 3.463345 19 H 5.024054 2.944756 1.750166 4.388895 3.463345 16 17 18 19 16 O 0.000000 17 S 1.446649 0.000000 18 H 2.704621 2.429028 0.000000 19 H 2.704621 2.429028 3.867149 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5256152 0.6775367 0.6016464 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0495751756 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000109 0.000000 0.000435 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101354409873 A.U. after 12 cycles NFock= 11 Conv=0.68D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.46D-05 Max=3.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.76D-06 Max=8.08D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029944 -0.000011406 0.000137477 2 6 -0.000029946 0.000011375 0.000137481 3 6 -0.000015880 -0.000019299 -0.000037211 4 6 0.000005552 0.000008662 -0.000223099 5 6 0.000005553 -0.000008614 -0.000223118 6 6 -0.000015885 0.000019306 -0.000037206 7 6 -0.000020550 -0.000015546 0.000285056 8 6 -0.000020553 0.000015486 0.000285060 9 1 -0.000001209 -0.000001731 -0.000003263 10 1 0.000011006 -0.000003256 -0.000031048 11 1 0.000011004 0.000003264 -0.000031052 12 1 -0.000001210 0.000001731 -0.000003269 13 1 -0.000005473 0.000032591 0.000018074 14 1 -0.000005467 -0.000032594 0.000018060 15 8 0.000435351 0.000000060 -0.000209151 16 8 -0.000381858 0.000000001 -0.000237567 17 16 0.000074125 -0.000000008 0.000041564 18 1 -0.000007310 0.000002619 0.000056605 19 1 -0.000007307 -0.000002641 0.000056605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000435351 RMS 0.000115608 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 17 Maximum DWI gradient std dev = 0.039110656 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 19.77751 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.740897 -0.709753 -0.123856 2 6 0 -0.740991 0.709681 -0.123707 3 6 0 -1.944891 1.409027 -0.170186 4 6 0 -3.152799 0.697672 -0.213259 5 6 0 -3.152707 -0.698047 -0.213405 6 6 0 -1.944704 -1.409250 -0.170482 7 6 0 0.604459 -1.348045 -0.054263 8 6 0 0.604280 1.348137 -0.053981 9 1 0 -1.950431 2.497429 -0.169841 10 1 0 -4.095840 1.242212 -0.245379 11 1 0 -4.095675 -1.242706 -0.245640 12 1 0 -1.950099 -2.497653 -0.170365 13 1 0 0.664895 -2.087342 0.771105 14 1 0 0.664618 2.087269 0.771542 15 8 0 2.235713 -0.000010 1.522087 16 8 0 2.701933 0.000277 -0.924847 17 16 0 1.746293 0.000099 0.161225 18 1 0 0.821410 1.942811 -0.965644 19 1 0 0.821669 -1.942500 -0.966050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419434 0.000000 3 C 2.437413 1.393062 0.000000 4 C 2.793943 2.413500 1.402470 0.000000 5 C 2.413500 2.793943 2.429084 1.395720 0.000000 6 C 1.393062 2.437413 2.818278 2.429084 1.402470 7 C 1.490718 2.459531 3.756870 4.281032 3.816296 8 C 2.459531 1.490718 2.552545 3.816296 4.281032 9 H 3.427989 2.158916 1.088416 2.164878 3.414445 10 H 3.883373 3.399030 2.158718 1.089441 2.157575 11 H 3.399030 3.883373 3.415150 2.157575 1.089441 12 H 2.158916 3.427989 3.906684 3.414445 2.164878 13 H 2.162165 3.255847 4.463363 4.827015 4.180130 14 H 3.255847 2.162165 2.855941 4.180130 4.827015 15 O 3.474632 3.474632 4.725106 5.703880 5.703880 16 O 3.605385 3.605385 4.913966 5.938906 5.938906 17 S 2.602167 2.602167 3.964814 4.962656 4.962656 18 H 3.191474 2.161149 2.927474 4.232115 4.830486 19 H 2.161149 3.191474 4.418143 4.830487 4.232115 6 7 8 9 10 6 C 0.000000 7 C 2.552545 0.000000 8 C 3.756870 2.696182 0.000000 9 H 3.906684 4.618278 2.803720 0.000000 10 H 3.415150 5.370174 4.705208 2.486776 0.000000 11 H 2.158718 4.705208 5.370174 4.312358 2.484918 12 H 1.088416 2.803720 4.618278 4.995082 4.312358 13 H 2.855942 1.109705 3.533688 5.361477 5.897777 14 H 4.463364 3.533689 1.109705 2.809433 4.940669 15 O 4.725106 2.638762 2.638762 5.159809 6.689964 16 O 4.913966 2.641076 2.641076 5.333882 6.943616 17 S 3.964814 1.779807 1.779807 4.473481 5.986543 18 H 4.418143 3.421610 1.109916 2.936666 5.018862 19 H 2.927474 1.109916 3.421610 5.294474 5.902851 11 12 13 14 15 11 H 0.000000 12 H 2.486776 0.000000 13 H 4.940669 2.809433 0.000000 14 H 5.897777 5.361478 4.174611 0.000000 15 O 6.689964 5.159809 2.718160 2.718160 0.000000 16 O 6.943615 5.333881 3.374007 3.374007 2.490953 17 S 5.986543 4.473481 2.428741 2.428741 1.446194 18 H 5.902851 5.294474 4.391233 1.750219 3.458845 19 H 5.018862 2.936666 1.750219 4.391233 3.458845 16 17 18 19 16 O 0.000000 17 S 1.446651 0.000000 18 H 2.703973 2.428862 0.000000 19 H 2.703973 2.428862 3.885311 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5259708 0.6772007 0.6013202 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0300593746 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000102 0.000000 0.000437 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101411270219 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.43D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.44D-05 Max=3.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.77D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027434 -0.000011609 0.000122623 2 6 -0.000027435 0.000011578 0.000122626 3 6 -0.000012703 -0.000019085 -0.000033312 4 6 0.000009275 0.000008581 -0.000199096 5 6 0.000009276 -0.000008539 -0.000199078 6 6 -0.000012703 0.000019090 -0.000033309 7 6 -0.000017088 -0.000013936 0.000255459 8 6 -0.000017089 0.000013879 0.000255461 9 1 -0.000000961 -0.000001714 -0.000002917 10 1 0.000011326 -0.000003245 -0.000027619 11 1 0.000011327 0.000003253 -0.000027613 12 1 -0.000000960 0.000001714 -0.000002912 13 1 -0.000004905 0.000031353 0.000013751 14 1 -0.000004902 -0.000031358 0.000013751 15 8 0.000382879 0.000000036 -0.000199524 16 8 -0.000351409 -0.000000004 -0.000202168 17 16 0.000067472 0.000000010 0.000037450 18 1 -0.000006982 0.000000338 0.000053213 19 1 -0.000006984 -0.000000342 0.000053213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000382879 RMS 0.000103695 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 21 Maximum DWI gradient std dev = 0.043788210 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 20.02175 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.741658 -0.709727 -0.117811 2 6 0 -0.741752 0.709653 -0.117663 3 6 0 -1.945380 1.408991 -0.171824 4 6 0 -3.152970 0.697681 -0.223040 5 6 0 -3.152877 -0.698054 -0.223186 6 6 0 -1.945193 -1.409214 -0.172119 7 6 0 0.603153 -1.348352 -0.041749 8 6 0 0.602973 1.348441 -0.041466 9 1 0 -1.950892 2.497396 -0.171565 10 1 0 -4.095765 1.242221 -0.261680 11 1 0 -4.095600 -1.242712 -0.261940 12 1 0 -1.950559 -2.497620 -0.172087 13 1 0 0.662412 -2.080042 0.790519 14 1 0 0.662135 2.079964 0.790956 15 8 0 2.250643 -0.000009 1.517377 16 8 0 2.690768 0.000277 -0.934402 17 16 0 1.746731 0.000099 0.161768 18 1 0 0.819903 1.951821 -0.947470 19 1 0 0.820163 -1.951513 -0.947879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419380 0.000000 3 C 2.437382 1.393100 0.000000 4 C 2.793975 2.413548 1.402447 0.000000 5 C 2.413548 2.793975 2.429059 1.395736 0.000000 6 C 1.393100 2.437382 2.818206 2.429059 1.402447 7 C 1.490685 2.459658 3.756978 4.281072 3.816224 8 C 2.459658 1.490685 2.552404 3.816224 4.281072 9 H 3.427940 2.158923 1.088418 2.164859 3.414430 10 H 3.883405 3.399084 2.158713 1.089440 2.157589 11 H 3.399084 3.883405 3.415127 2.157589 1.089440 12 H 2.158923 3.427940 3.906614 3.414430 2.164859 13 H 2.161999 3.252518 4.460946 4.827027 4.182573 14 H 3.252517 2.161999 2.859420 4.182573 4.827026 15 O 3.483017 3.483017 4.737646 5.719690 5.719690 16 O 3.598954 3.598954 4.905086 5.928041 5.928041 17 S 2.602710 2.602710 3.965847 4.964047 4.964047 18 H 3.195410 2.161095 2.922855 4.228639 4.830053 19 H 2.161095 3.195410 4.420801 4.830052 4.228638 6 7 8 9 10 6 C 0.000000 7 C 2.552404 0.000000 8 C 3.756978 2.696792 0.000000 9 H 3.906614 4.618416 2.803435 0.000000 10 H 3.415127 5.370221 4.705095 2.486778 0.000000 11 H 2.158713 4.705095 5.370221 4.312348 2.484933 12 H 1.088418 2.803435 4.618416 4.995015 4.312348 13 H 2.859420 1.109753 3.528488 5.357975 5.897864 14 H 4.460945 3.528488 1.109753 2.815777 4.944438 15 O 4.737646 2.638773 2.638773 5.171310 6.707092 16 O 4.905086 2.640789 2.640789 5.325648 6.931956 17 S 3.965847 1.779750 1.779750 4.474373 5.988066 18 H 4.420801 3.429060 1.109941 2.928649 5.013744 19 H 2.922855 1.109941 3.429060 5.298509 5.902301 11 12 13 14 15 11 H 0.000000 12 H 2.486778 0.000000 13 H 4.944438 2.815777 0.000000 14 H 5.897864 5.357975 4.160006 0.000000 15 O 6.707091 5.171310 2.716125 2.716125 0.000000 16 O 6.931956 5.325648 3.378951 3.378951 2.490970 17 S 5.988066 4.474373 2.428593 2.428593 1.446238 18 H 5.902301 5.298510 4.393328 1.750267 3.454292 19 H 5.013744 2.928649 1.750267 4.393328 3.454292 16 17 18 19 16 O 0.000000 17 S 1.446649 0.000000 18 H 2.703485 2.428711 0.000000 19 H 2.703485 2.428711 3.903335 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5262861 0.6769009 0.6010291 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0126398887 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000096 0.000000 0.000440 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101461819401 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.43D-05 Max=3.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.79D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025054 -0.000011782 0.000107998 2 6 -0.000025057 0.000011758 0.000107996 3 6 -0.000009904 -0.000018889 -0.000029432 4 6 0.000012371 0.000008509 -0.000175371 5 6 0.000012373 -0.000008469 -0.000175387 6 6 -0.000009909 0.000018893 -0.000029431 7 6 -0.000013708 -0.000012477 0.000226026 8 6 -0.000013710 0.000012429 0.000226032 9 1 -0.000000740 -0.000001698 -0.000002568 10 1 0.000011582 -0.000003236 -0.000024229 11 1 0.000011580 0.000003242 -0.000024233 12 1 -0.000000742 0.000001699 -0.000002570 13 1 -0.000004351 0.000030057 0.000009495 14 1 -0.000004345 -0.000030059 0.000009482 15 8 0.000331530 0.000000053 -0.000188999 16 8 -0.000320165 -0.000000001 -0.000167793 17 16 0.000061586 -0.000000010 0.000033416 18 1 -0.000006669 -0.000001912 0.000049784 19 1 -0.000006668 0.000001894 0.000049784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000331530 RMS 0.000091966 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 23 Maximum DWI gradient std dev = 0.049568411 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 20.26598 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.742397 -0.709704 -0.111774 2 6 0 -0.742491 0.709629 -0.111625 3 6 0 -1.945792 1.408960 -0.173460 4 6 0 -3.153008 0.697689 -0.232807 5 6 0 -3.152916 -0.698060 -0.232954 6 6 0 -1.945604 -1.409182 -0.173756 7 6 0 0.601859 -1.348623 -0.029215 8 6 0 0.601680 1.348709 -0.028933 9 1 0 -1.951277 2.497366 -0.173286 10 1 0 -4.095514 1.242230 -0.277954 11 1 0 -4.095348 -1.242717 -0.278215 12 1 0 -1.950945 -2.497590 -0.173810 13 1 0 0.659948 -2.072614 0.809900 14 1 0 0.659672 2.072533 0.810333 15 8 0 2.265461 -0.000007 1.512506 16 8 0 2.679430 0.000277 -0.943840 17 16 0 1.747111 0.000099 0.162306 18 1 0 0.818420 1.960758 -0.929175 19 1 0 0.818681 -1.960455 -0.929585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419333 0.000000 3 C 2.437356 1.393133 0.000000 4 C 2.794003 2.413591 1.402426 0.000000 5 C 2.413591 2.794003 2.429037 1.395750 0.000000 6 C 1.393133 2.437356 2.818142 2.429037 1.402426 7 C 1.490656 2.459770 3.757072 4.281107 3.816160 8 C 2.459770 1.490656 2.552279 3.816160 4.281107 9 H 3.427897 2.158928 1.088421 2.164842 3.414417 10 H 3.883434 3.399131 2.158709 1.089440 2.157601 11 H 3.399131 3.883434 3.415107 2.157601 1.089440 12 H 2.158928 3.427897 3.906553 3.414417 2.164842 13 H 2.161845 3.249141 4.458501 4.827054 4.185077 14 H 3.249141 2.161845 2.862974 4.185077 4.827055 15 O 3.491298 3.491298 4.749981 5.735217 5.735217 16 O 3.592395 3.592395 4.895972 5.916865 5.916865 17 S 2.603188 2.603188 3.966757 4.965271 4.965271 18 H 3.199322 2.161054 2.918296 4.225223 4.829652 19 H 2.161054 3.199322 4.423458 4.829652 4.225223 6 7 8 9 10 6 C 0.000000 7 C 2.552279 0.000000 8 C 3.757072 2.697331 0.000000 9 H 3.906553 4.618538 2.803184 0.000000 10 H 3.415107 5.370261 4.704995 2.486780 0.000000 11 H 2.158709 4.704995 5.370261 4.312340 2.484947 12 H 1.088421 2.803184 4.618538 4.994956 4.312340 13 H 2.862974 1.109798 3.523136 5.354425 5.897968 14 H 4.458501 3.523136 1.109798 2.822241 4.948289 15 O 4.749982 2.638795 2.638795 5.182630 6.723906 16 O 4.895972 2.640524 2.640524 5.317204 6.919950 17 S 3.966757 1.779700 1.779700 4.475158 5.989406 18 H 4.423458 3.436397 1.109962 2.920708 5.008704 19 H 2.918296 1.109962 3.436397 5.302530 5.901789 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 4.948289 2.822241 0.000000 14 H 5.897969 5.354426 4.145147 0.000000 15 O 6.723906 5.182630 2.714227 2.714227 0.000000 16 O 6.919950 5.317204 3.383902 3.383902 2.490985 17 S 5.989406 4.475158 2.428465 2.428465 1.446280 18 H 5.901789 5.302529 4.395177 1.750310 3.449687 19 H 5.008704 2.920708 1.750310 4.395178 3.449687 16 17 18 19 16 O 0.000000 17 S 1.446644 0.000000 18 H 2.703157 2.428576 0.000000 19 H 2.703157 2.428576 3.921212 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5265620 0.6766374 0.6007732 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9973182903 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000090 0.000000 0.000443 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101506120894 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.42D-05 Max=3.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.79D-06 Max=8.11D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-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 -0.000022818 -0.000011960 0.000093568 2 6 -0.000022818 0.000011935 0.000093575 3 6 -0.000007465 -0.000018715 -0.000025577 4 6 0.000014841 0.000008428 -0.000151964 5 6 0.000014842 -0.000008396 -0.000151956 6 6 -0.000007466 0.000018720 -0.000025564 7 6 -0.000010424 -0.000011200 0.000196743 8 6 -0.000010425 0.000011157 0.000196742 9 1 -0.000000551 -0.000001685 -0.000002236 10 1 0.000011770 -0.000003228 -0.000020886 11 1 0.000011771 0.000003234 -0.000020882 12 1 -0.000000550 0.000001685 -0.000002234 13 1 -0.000003804 0.000028702 0.000005283 14 1 -0.000003802 -0.000028705 0.000005284 15 8 0.000281311 0.000000025 -0.000177441 16 8 -0.000288077 -0.000000008 -0.000134454 17 16 0.000056387 0.000000012 0.000029368 18 1 -0.000006361 -0.000004100 0.000046314 19 1 -0.000006362 0.000004097 0.000046314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000288077 RMS 0.000080422 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 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 21 Maximum DWI gradient std dev = 0.056896867 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 84 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 20.51021 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.743112 -0.709684 -0.105743 2 6 0 -0.743207 0.709608 -0.105594 3 6 0 -1.946126 1.408932 -0.175097 4 6 0 -3.152916 0.697696 -0.242561 5 6 0 -3.152823 -0.698065 -0.242707 6 6 0 -1.945939 -1.409155 -0.175392 7 6 0 0.600579 -1.348857 -0.016665 8 6 0 0.600399 1.348941 -0.016382 9 1 0 -1.951588 2.497341 -0.175007 10 1 0 -4.095087 1.242237 -0.294205 11 1 0 -4.094922 -1.242721 -0.294465 12 1 0 -1.951255 -2.497564 -0.175529 13 1 0 0.657505 -2.065061 0.829238 14 1 0 0.657230 2.064975 0.829671 15 8 0 2.280165 -0.000006 1.507475 16 8 0 2.667921 0.000278 -0.953159 17 16 0 1.747432 0.000099 0.162840 18 1 0 0.816959 1.969617 -0.910762 19 1 0 0.817221 -1.969317 -0.911175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419292 0.000000 3 C 2.437332 1.393162 0.000000 4 C 2.794028 2.413628 1.402409 0.000000 5 C 2.413628 2.794028 2.429018 1.395762 0.000000 6 C 1.393162 2.437332 2.818087 2.429018 1.402409 7 C 1.490631 2.459867 3.757154 4.281137 3.816104 8 C 2.459867 1.490631 2.552172 3.816104 4.281137 9 H 3.427860 2.158933 1.088422 2.164827 3.414406 10 H 3.883459 3.399172 2.158705 1.089439 2.157611 11 H 3.399172 3.883459 3.415089 2.157611 1.089439 12 H 2.158933 3.427860 3.906500 3.414406 2.164827 13 H 2.161704 3.245719 4.456032 4.827100 4.187642 14 H 3.245719 2.161704 2.866603 4.187642 4.827100 15 O 3.499474 3.499474 4.762110 5.750460 5.750460 16 O 3.585709 3.585709 4.886626 5.905377 5.905378 17 S 2.603602 2.603602 3.967542 4.966327 4.966327 18 H 3.203207 2.161027 2.913797 4.221870 4.829285 19 H 2.161027 3.203207 4.426112 4.829285 4.221870 6 7 8 9 10 6 C 0.000000 7 C 2.552172 0.000000 8 C 3.757154 2.697798 0.000000 9 H 3.906500 4.618643 2.802967 0.000000 10 H 3.415089 5.370296 4.704908 2.486782 0.000000 11 H 2.158705 4.704908 5.370296 4.312333 2.484958 12 H 1.088422 2.802967 4.618643 4.994905 4.312333 13 H 2.866603 1.109838 3.517633 5.350831 5.898091 14 H 4.456031 3.517633 1.109838 2.828825 4.952223 15 O 4.762110 2.638828 2.638828 5.193767 6.740405 16 O 4.886627 2.640282 2.640282 5.308550 6.907602 17 S 3.967542 1.779657 1.779657 4.475836 5.990562 18 H 4.426113 3.443618 1.109979 2.912847 5.003741 19 H 2.913797 1.109979 3.443618 5.306532 5.901314 11 12 13 14 15 11 H 0.000000 12 H 2.486782 0.000000 13 H 4.952223 2.828824 0.000000 14 H 5.898091 5.350830 4.130036 0.000000 15 O 6.740405 5.193767 2.712468 2.712468 0.000000 16 O 6.907602 5.308550 3.388855 3.388855 2.490999 17 S 5.990562 4.475836 2.428357 2.428357 1.446322 18 H 5.901314 5.306533 4.396778 1.750347 3.445034 19 H 5.003741 2.912847 1.750347 4.396778 3.445034 16 17 18 19 16 O 0.000000 17 S 1.446635 0.000000 18 H 2.702990 2.428457 0.000000 19 H 2.702990 2.428457 3.938935 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5267989 0.6764099 0.6005524 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9840883208 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000083 0.000000 0.000445 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101544230616 A.U. after 12 cycles NFock= 11 Conv=0.94D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.72D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.52D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.41D-05 Max=3.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.12D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.34D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-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 -0.000020691 -0.000012090 0.000079308 2 6 -0.000020694 0.000012074 0.000079309 3 6 -0.000005415 -0.000018568 -0.000021725 4 6 0.000016716 0.000008380 -0.000128790 5 6 0.000016718 -0.000008350 -0.000128804 6 6 -0.000005420 0.000018571 -0.000021734 7 6 -0.000007209 -0.000010069 0.000167591 8 6 -0.000007211 0.000010034 0.000167595 9 1 -0.000000389 -0.000001673 -0.000001897 10 1 0.000011897 -0.000003220 -0.000017577 11 1 0.000011895 0.000003225 -0.000017579 12 1 -0.000000391 0.000001673 -0.000001897 13 1 -0.000003267 0.000027293 0.000001136 14 1 -0.000003263 -0.000027292 0.000001122 15 8 0.000232085 0.000000044 -0.000165085 16 8 -0.000255198 -0.000000002 -0.000102063 17 16 0.000051969 -0.000000011 0.000025484 18 1 -0.000006066 -0.000006255 0.000042803 19 1 -0.000006066 0.000006236 0.000042805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255198 RMS 0.000069086 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 38 Maximum DWI gradient std dev = 0.066549040 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 20.75444 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001434 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 -0.697312 -0.732598 -0.667235 2 6 0 -0.697497 0.732880 -0.667088 3 6 0 -1.846632 1.414159 -0.077341 4 6 0 -2.896134 0.724880 0.426684 5 6 0 -2.895912 -0.725477 0.426559 6 6 0 -1.846189 -1.414340 -0.077592 7 6 0 0.429374 -1.421722 -1.023882 8 6 0 0.428865 1.422467 -1.023586 9 1 0 -1.828782 2.504042 -0.077528 10 1 0 -3.763833 1.230950 0.848760 11 1 0 -3.763449 -1.231889 0.848552 12 1 0 -1.827994 -2.504218 -0.077951 13 1 0 0.543772 -2.475843 -0.799147 14 1 0 0.542944 2.476546 -0.798544 15 8 0 1.377667 0.000124 1.724470 16 8 0 3.083922 -0.000074 -0.202863 17 16 0 1.775568 -0.000139 0.359463 18 1 0 1.142184 1.089932 -1.772125 19 1 0 1.142173 -1.088867 -1.772821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465479 0.000000 3 C 2.505490 1.460292 0.000000 4 C 2.855822 2.455689 1.352997 0.000000 5 C 2.455662 2.855853 2.435764 1.450357 0.000000 6 C 1.460264 2.505505 2.828499 2.435763 1.353004 7 C 1.368031 2.457529 3.757441 4.215572 3.694058 8 C 2.457553 1.367959 2.464414 3.693986 4.215534 9 H 3.479055 2.182751 1.090029 2.135155 3.438410 10 H 3.944276 3.456629 2.137028 1.089566 2.181546 11 H 3.456602 3.944306 3.396032 2.181548 1.089565 12 H 2.182735 3.479068 3.918421 3.438409 2.135158 13 H 2.143967 3.442978 4.622462 4.855950 4.049391 14 H 3.442976 2.143909 2.712724 4.049293 4.855879 15 O 3.250026 3.250045 3.955013 4.524919 4.524881 16 O 3.879428 3.879672 5.130904 6.056646 6.056467 17 S 2.775921 2.776180 3.912975 4.728105 4.727932 18 H 2.815341 2.175550 3.451150 4.612596 4.943293 19 H 2.175535 2.815278 4.251205 4.943220 4.612532 6 7 8 9 10 6 C 0.000000 7 C 2.464489 0.000000 8 C 3.757426 2.844189 0.000000 9 H 3.918421 4.626714 2.676154 0.000000 10 H 3.396033 5.303436 4.595767 2.494633 0.000000 11 H 2.137035 4.595847 5.303396 4.307870 2.462838 12 H 1.090030 2.676246 4.626715 5.008260 4.307870 13 H 2.712811 1.083866 3.906456 5.563183 5.917041 14 H 4.622415 3.906426 1.083854 2.479053 4.776343 15 O 3.954919 3.236409 3.236525 4.449508 5.358808 16 O 5.130481 3.121183 3.121944 5.515521 7.036553 17 S 3.912558 2.397245 2.397966 4.410581 5.695608 18 H 4.251258 2.715948 1.086146 3.701082 5.563985 19 H 3.451093 1.086179 2.716055 4.960805 6.026867 11 12 13 14 15 11 H 0.000000 12 H 2.494638 0.000000 13 H 4.776451 2.479154 0.000000 14 H 5.916962 5.563147 4.952389 0.000000 15 O 5.358747 4.449350 3.632415 3.632496 0.000000 16 O 7.036287 5.514822 3.596853 3.597923 2.574086 17 S 5.695360 4.409921 2.998135 2.999051 1.421819 18 H 6.026943 4.960857 3.744268 1.797122 3.670057 19 H 5.563917 3.701039 1.797173 3.744390 3.670477 16 17 18 19 16 O 0.000000 17 S 1.424079 0.000000 18 H 2.724160 2.476510 0.000000 19 H 2.724083 2.476521 2.178799 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9895642 0.6992196 0.6531580 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4118852670 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= 0.014215 0.000013 -0.026968 Rot= 0.999997 0.000017 -0.002393 -0.000004 Ang= 0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.376078373205E-02 A.U. after 20 cycles NFock= 19 Conv=0.69D-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=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.19D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=3.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.90D-04 Max=5.77D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.24D-05 Max=7.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.60D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.55D-06 Max=6.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.04D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.72D-08 Max=8.34D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.31D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.12D-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 -0.000099999 -0.000176068 -0.000172965 2 6 -0.000147853 0.000158981 -0.000160618 3 6 -0.000002516 0.000137624 0.000093614 4 6 -0.000054666 -0.000008528 0.000115150 5 6 -0.000052323 0.000007373 0.000114861 6 6 -0.000004663 -0.000139023 0.000097959 7 6 -0.001578060 -0.001524393 -0.002393143 8 6 -0.001518938 0.001528777 -0.002379251 9 1 -0.000014521 0.000011409 0.000024524 10 1 -0.000001196 -0.000009102 0.000013156 11 1 -0.000001226 0.000009049 0.000012850 12 1 -0.000014600 -0.000011186 0.000023901 13 1 -0.000249884 -0.000138913 -0.000371959 14 1 -0.000252320 0.000145843 -0.000376025 15 8 -0.000250013 -0.000007826 0.000993732 16 8 0.000444158 -0.000002210 -0.000395676 17 16 0.003948268 0.000018226 0.004259530 18 1 -0.000077352 0.000104038 0.000242278 19 1 -0.000072296 -0.000104070 0.000258082 ------------------------------------------------------------------- Cartesian Forces: Max 0.004259530 RMS 0.000998444 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001061 at pt 11 Maximum DWI gradient std dev = 0.048424453 at pt 1 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 = 0.24419 NET REACTION COORDINATE UP TO THIS POINT = 0.24419 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696007 -0.734774 -0.668859 2 6 0 -0.696206 0.735051 -0.668700 3 6 0 -1.847642 1.414716 -0.076298 4 6 0 -2.895954 0.725673 0.427141 5 6 0 -2.895728 -0.726271 0.427017 6 6 0 -1.847202 -1.414901 -0.076546 7 6 0 0.417798 -1.430012 -1.036935 8 6 0 0.417388 1.430696 -1.036585 9 1 0 -1.829647 2.504695 -0.076104 10 1 0 -3.764081 1.230595 0.849739 11 1 0 -3.763695 -1.231537 0.849533 12 1 0 -1.828867 -2.504874 -0.076536 13 1 0 0.527390 -2.486563 -0.822138 14 1 0 0.526651 2.487232 -0.821552 15 8 0 1.376684 0.000088 1.728922 16 8 0 3.085981 -0.000083 -0.204531 17 16 0 1.784083 -0.000087 0.368705 18 1 0 1.147638 1.089208 -1.763825 19 1 0 1.147771 -1.088185 -1.764327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469825 0.000000 3 C 2.509522 1.462425 0.000000 4 C 2.859001 2.457609 1.351736 0.000000 5 C 2.457598 2.859013 2.436316 1.451944 0.000000 6 C 1.462415 2.509528 2.829617 2.436316 1.351737 7 C 1.363597 2.462539 3.761318 4.215619 3.690238 8 C 2.462546 1.363581 2.460237 3.690228 4.215611 9 H 3.482910 2.183460 1.090127 2.134288 3.439302 10 H 3.947391 3.458768 2.136395 1.089578 2.182214 11 H 3.458757 3.947403 3.395744 2.182215 1.089578 12 H 2.183454 3.482914 3.919635 3.439301 2.134288 13 H 2.142185 3.449569 4.627853 4.857822 4.046820 14 H 3.449569 2.142167 2.709789 4.046794 4.857798 15 O 3.253525 3.253557 3.956800 4.525101 4.525047 16 O 3.880568 3.880827 5.134076 6.058818 6.058634 17 S 2.786961 2.787198 3.922897 4.736337 4.736177 18 H 2.815118 2.173589 3.453318 4.613364 4.944144 19 H 2.173583 2.815109 4.252816 4.944119 4.613334 6 7 8 9 10 6 C 0.000000 7 C 2.460244 0.000000 8 C 3.761312 2.860708 0.000000 9 H 3.919635 4.632075 2.669301 0.000000 10 H 3.395744 5.303440 4.591617 2.494504 0.000000 11 H 2.136396 4.591627 5.303431 4.307758 2.462132 12 H 1.090127 2.669307 4.632069 5.009569 4.307757 13 H 2.709807 1.083720 3.924666 5.569995 5.918544 14 H 4.627834 3.924670 1.083718 2.471465 4.773126 15 O 3.956683 3.258007 3.258054 4.451037 5.358598 16 O 5.133652 3.139553 3.140196 5.518497 7.039134 17 S 3.922522 2.426364 2.426899 4.419371 5.703341 18 H 4.252827 2.721673 1.085706 3.703544 5.565581 19 H 3.453289 1.085728 2.721732 4.962247 6.027965 11 12 13 14 15 11 H 0.000000 12 H 2.494504 0.000000 13 H 4.773152 2.471478 0.000000 14 H 5.918516 5.569976 4.973794 0.000000 15 O 5.358518 4.450850 3.662327 3.662425 0.000000 16 O 7.038863 5.517798 3.620830 3.621826 2.580686 17 S 5.703114 4.418779 3.029842 3.030611 1.419917 18 H 6.027992 4.962252 3.749349 1.796656 3.665777 19 H 5.565546 3.703514 1.796678 3.749429 3.665996 16 17 18 19 16 O 0.000000 17 S 1.422511 0.000000 18 H 2.715718 2.477763 0.000000 19 H 2.715435 2.477635 2.177393 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9742035 0.6971865 0.6516722 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1043915094 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000250 -0.000001 -0.000260 Rot= 1.000000 0.000001 -0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.316957431585E-02 A.U. after 15 cycles NFock= 14 Conv=0.10D-07 -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=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.54D-03 Max=3.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.60D-04 Max=5.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.37D-05 Max=7.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=5.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.66D-08 Max=4.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.40D-08 Max=1.40D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.37D-09 Max=2.94D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042864 -0.000354708 -0.000339733 2 6 0.000044907 0.000354065 -0.000338450 3 6 -0.000141420 0.000160511 0.000194425 4 6 -0.000025857 0.000081820 0.000166353 5 6 -0.000026345 -0.000081679 0.000167077 6 6 -0.000142554 -0.000160941 0.000194396 7 6 -0.002763863 -0.002293908 -0.003700454 8 6 -0.002759335 0.002287920 -0.003691601 9 1 -0.000020879 0.000013869 0.000036227 10 1 -0.000002279 -0.000010744 0.000025268 11 1 -0.000002259 0.000010820 0.000025438 12 1 -0.000021007 -0.000013929 0.000036308 13 1 -0.000411432 -0.000219687 -0.000591773 14 1 -0.000410318 0.000218752 -0.000590893 15 8 -0.000340828 -0.000005074 0.001660975 16 8 0.000721301 -0.000000855 -0.000606313 17 16 0.006288353 0.000015617 0.006860333 18 1 -0.000013490 0.000083195 0.000245065 19 1 -0.000015558 -0.000085044 0.000247352 ------------------------------------------------------------------- Cartesian Forces: Max 0.006860333 RMS 0.001597359 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003084 at pt 14 Maximum DWI gradient std dev = 0.029235811 at pt 12 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 = 0.24415 NET REACTION COORDINATE UP TO THIS POINT = 0.48834 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695061 -0.736584 -0.670365 2 6 0 -0.695257 0.736857 -0.670201 3 6 0 -1.848562 1.415160 -0.075418 4 6 0 -2.895856 0.726295 0.427681 5 6 0 -2.895631 -0.726893 0.427560 6 6 0 -1.848127 -1.415346 -0.075665 7 6 0 0.406646 -1.437910 -1.050155 8 6 0 0.406257 1.438574 -1.049784 9 1 0 -1.830445 2.505215 -0.074644 10 1 0 -3.764212 1.230282 0.850936 11 1 0 -3.763827 -1.231221 0.850738 12 1 0 -1.829671 -2.505396 -0.075073 13 1 0 0.509926 -2.497198 -0.846731 14 1 0 0.509222 2.497845 -0.846120 15 8 0 1.375839 0.000077 1.733611 16 8 0 3.088012 -0.000084 -0.206152 17 16 0 1.792668 -0.000070 0.378111 18 1 0 1.151642 1.089504 -1.757209 19 1 0 1.151775 -1.088505 -1.757705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473441 0.000000 3 C 2.512872 1.464231 0.000000 4 C 2.861681 2.459287 1.350729 0.000000 5 C 2.459277 2.861693 2.436746 1.453188 0.000000 6 C 1.464222 2.512879 2.830506 2.436744 1.350729 7 C 1.360095 2.467421 3.765114 4.215958 3.687035 8 C 2.467422 1.360083 2.456450 3.687031 4.215953 9 H 3.486150 2.184131 1.090206 2.133539 3.439964 10 H 3.950014 3.460608 2.135890 1.089583 2.182708 11 H 3.460598 3.950026 3.395487 2.182709 1.089582 12 H 2.184126 3.486155 3.920601 3.439962 2.133539 13 H 2.140762 3.455827 4.632918 4.859464 4.044208 14 H 3.455824 2.140747 2.706536 4.044196 4.859447 15 O 3.257360 3.257391 3.958763 4.525508 4.525452 16 O 3.881954 3.882209 5.137097 6.061027 6.060844 17 S 2.798312 2.798534 3.932826 4.744715 4.744562 18 H 2.815340 2.171862 3.454808 4.613882 4.944991 19 H 2.171856 2.815340 4.254462 4.944970 4.613853 6 7 8 9 10 6 C 0.000000 7 C 2.456449 0.000000 8 C 3.765105 2.876484 0.000000 9 H 3.920601 4.637287 2.662979 0.000000 10 H 3.395486 5.303721 4.587912 2.494315 0.000000 11 H 2.135891 4.587915 5.303715 4.307581 2.461503 12 H 1.090206 2.662973 4.637277 5.010611 4.307579 13 H 2.706540 1.083578 3.942370 5.576522 5.919835 14 H 4.632900 3.942375 1.083576 2.463590 4.769587 15 O 3.958644 3.279709 3.279733 4.452613 5.358419 16 O 5.136678 3.157436 3.158047 5.521326 7.041606 17 S 3.932468 2.455277 2.455752 4.428136 5.711064 18 H 4.254466 2.728143 1.085311 3.705146 5.566675 19 H 3.454778 1.085323 2.728201 4.963986 6.028989 11 12 13 14 15 11 H 0.000000 12 H 2.494315 0.000000 13 H 4.769598 2.463582 0.000000 14 H 5.919815 5.576501 4.995044 0.000000 15 O 5.358333 4.452418 3.693826 3.693898 0.000000 16 O 7.041336 5.520631 3.645880 3.646830 2.587318 17 S 5.710844 4.427569 3.062893 3.063586 1.418142 18 H 6.029012 4.963982 3.755690 1.796166 3.663734 19 H 5.566640 3.705111 1.796179 3.755765 3.663946 16 17 18 19 16 O 0.000000 17 S 1.421013 0.000000 18 H 2.709707 2.481468 0.000000 19 H 2.709426 2.481360 2.178010 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9589922 0.6950736 0.6501991 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.7922723077 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000302 0.000000 -0.000327 Rot= 1.000000 0.000000 -0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.236659192097E-02 A.U. after 15 cycles NFock= 14 Conv=0.68D-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=1.45D-02 Max=2.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.49D-03 Max=2.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.35D-04 Max=4.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.89D-06 Max=5.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.52D-07 Max=3.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.31D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.49D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.45D-09 Max=3.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079074 -0.000412978 -0.000432940 2 6 0.000080044 0.000411502 -0.000431540 3 6 -0.000210073 0.000146613 0.000221040 4 6 -0.000028240 0.000104360 0.000218089 5 6 -0.000028728 -0.000103907 0.000218764 6 6 -0.000211492 -0.000147129 0.000221236 7 6 -0.003413961 -0.002604895 -0.004512813 8 6 -0.003407997 0.002599593 -0.004505883 9 1 -0.000022970 0.000012892 0.000043147 10 1 -0.000000729 -0.000010437 0.000036788 11 1 -0.000000756 0.000010552 0.000036953 12 1 -0.000023143 -0.000012943 0.000043214 13 1 -0.000516360 -0.000253267 -0.000741434 14 1 -0.000515561 0.000252828 -0.000740824 15 8 -0.000337183 -0.000004020 0.002132981 16 8 0.000881921 -0.000000409 -0.000693843 17 16 0.007691122 0.000012200 0.008453175 18 1 -0.000007456 0.000089342 0.000216868 19 1 -0.000007509 -0.000089898 0.000217021 ------------------------------------------------------------------- Cartesian Forces: Max 0.008453175 RMS 0.001951004 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002204 at pt 67 Maximum DWI gradient std dev = 0.016257832 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 = 0.24418 NET REACTION COORDINATE UP TO THIS POINT = 0.73252 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694440 -0.738083 -0.671826 2 6 0 -0.694634 0.738352 -0.671658 3 6 0 -1.849427 1.415493 -0.074673 4 6 0 -2.895836 0.726782 0.428316 5 6 0 -2.895612 -0.727379 0.428196 6 6 0 -1.848996 -1.415681 -0.074920 7 6 0 0.395803 -1.445300 -1.063579 8 6 0 0.395430 1.445950 -1.063188 9 1 0 -1.831183 2.505609 -0.073173 10 1 0 -3.764242 1.230016 0.852357 11 1 0 -3.763858 -1.230951 0.852164 12 1 0 -1.830415 -2.505792 -0.073600 13 1 0 0.491713 -2.507454 -0.872590 14 1 0 0.491031 2.508088 -0.871960 15 8 0 1.375190 0.000069 1.738546 16 8 0 3.090038 -0.000085 -0.207658 17 16 0 1.801313 -0.000059 0.387661 18 1 0 1.154264 1.090515 -1.752300 19 1 0 1.154398 -1.089529 -1.752796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476435 0.000000 3 C 2.515646 1.465761 0.000000 4 C 2.863963 2.460765 1.349923 0.000000 5 C 2.460756 2.863975 2.437064 1.454161 0.000000 6 C 1.465754 2.515653 2.831174 2.437062 1.349923 7 C 1.357298 2.472042 3.768704 4.216465 3.684321 8 C 2.472040 1.357288 2.453054 3.684320 4.216461 9 H 3.488855 2.184749 1.090270 2.132886 3.440435 10 H 3.952243 3.462202 2.135486 1.089580 2.183076 11 H 3.462194 3.952255 3.395252 2.183078 1.089579 12 H 2.184744 3.488860 3.921331 3.440433 2.132886 13 H 2.139612 3.461654 4.637577 4.860877 4.041619 14 H 3.461650 2.139600 2.703179 4.041613 4.860864 15 O 3.261615 3.261643 3.960978 4.526199 4.526140 16 O 3.883602 3.883855 5.140025 6.063289 6.063107 17 S 2.809978 2.810188 3.942771 4.753226 4.753077 18 H 2.815831 2.170307 3.455749 4.614184 4.945786 19 H 2.170303 2.815835 4.256077 4.945769 4.614159 6 7 8 9 10 6 C 0.000000 7 C 2.453049 0.000000 8 C 3.768694 2.891250 0.000000 9 H 3.921331 4.642204 2.657220 0.000000 10 H 3.395250 5.304158 4.584628 2.494085 0.000000 11 H 2.135487 4.584626 5.304154 4.307361 2.460967 12 H 1.090270 2.657207 4.642191 5.011402 4.307359 13 H 2.703176 1.083442 3.959167 5.582627 5.920918 14 H 4.637560 3.959174 1.083441 2.455758 4.765930 15 O 3.960856 3.301544 3.301547 4.454311 5.358345 16 O 5.139610 3.174925 3.175509 5.524039 7.043999 17 S 3.942426 2.484004 2.484434 4.436865 5.718778 18 H 4.256078 2.734951 1.084914 3.706056 5.567351 19 H 3.455723 1.084924 2.735003 4.965868 6.029936 11 12 13 14 15 11 H 0.000000 12 H 2.494085 0.000000 13 H 4.765933 2.455741 0.000000 14 H 5.920903 5.582606 5.015542 0.000000 15 O 5.358255 4.454112 3.726424 3.726477 0.000000 16 O 7.043730 5.523350 3.671557 3.672473 2.593918 17 S 5.718565 4.436317 3.096824 3.097464 1.416500 18 H 6.029955 4.965860 3.762745 1.795658 3.663862 19 H 5.567320 3.706024 1.795669 3.762814 3.664074 16 17 18 19 16 O 0.000000 17 S 1.419583 0.000000 18 H 2.706021 2.487460 0.000000 19 H 2.705742 2.487368 2.180044 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9439930 0.6928760 0.6487435 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4775503663 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000343 0.000000 -0.000387 Rot= 1.000000 0.000000 -0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.144755999355E-02 A.U. after 15 cycles NFock= 14 Conv=0.75D-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=1.45D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=2.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.13D-04 Max=4.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.95D-06 Max=6.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.44D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.27D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.04D-08 Max=7.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.46D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.11D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046068 -0.000397062 -0.000489679 2 6 0.000046918 0.000395494 -0.000488452 3 6 -0.000242301 0.000113027 0.000210849 4 6 -0.000040607 0.000096584 0.000265495 5 6 -0.000041089 -0.000095998 0.000266120 6 6 -0.000243701 -0.000113548 0.000211115 7 6 -0.003702397 -0.002620799 -0.004956496 8 6 -0.003697474 0.002616677 -0.004950026 9 1 -0.000022635 0.000009974 0.000046174 10 1 0.000001801 -0.000009171 0.000046899 11 1 0.000001764 0.000009301 0.000047052 12 1 -0.000022816 -0.000010023 0.000046250 13 1 -0.000578146 -0.000255108 -0.000833405 14 1 -0.000577518 0.000254757 -0.000832800 15 8 -0.000256626 -0.000003294 0.002444066 16 8 0.000959943 -0.000000145 -0.000687285 17 16 0.008411437 0.000009731 0.009323237 18 1 -0.000021272 0.000096427 0.000165433 19 1 -0.000021347 -0.000096823 0.000165453 ------------------------------------------------------------------- Cartesian Forces: Max 0.009323237 RMS 0.002130545 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001566 at pt 45 Maximum DWI gradient std dev = 0.011026744 at pt 24 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 = 0.24419 NET REACTION COORDINATE UP TO THIS POINT = 0.97672 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694121 -0.739317 -0.673304 2 6 0 -0.694313 0.739582 -0.673133 3 6 0 -1.850258 1.415719 -0.074045 4 6 0 -2.895878 0.727162 0.429052 5 6 0 -2.895656 -0.727757 0.428934 6 6 0 -1.849831 -1.415908 -0.074291 7 6 0 0.385211 -1.452103 -1.077209 8 6 0 0.384851 1.452744 -1.076802 9 1 0 -1.831865 2.505883 -0.071715 10 1 0 -3.764173 1.229798 0.854006 11 1 0 -3.763790 -1.230729 0.853817 12 1 0 -1.831102 -2.506068 -0.072140 13 1 0 0.472998 -2.517124 -0.899452 14 1 0 0.472334 2.517747 -0.898803 15 8 0 1.374797 0.000063 1.743733 16 8 0 3.092058 -0.000085 -0.209003 17 16 0 1.809995 -0.000050 0.397341 18 1 0 1.155627 1.091963 -1.749060 19 1 0 1.155761 -1.090985 -1.749558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478899 0.000000 3 C 2.517924 1.467063 0.000000 4 C 2.865918 2.462084 1.349273 0.000000 5 C 2.462076 2.865929 2.437280 1.454919 0.000000 6 C 1.467057 2.517930 2.831627 2.437278 1.349273 7 C 1.355051 2.476315 3.772010 4.217057 3.682015 8 C 2.476312 1.355043 2.450021 3.682017 4.217054 9 H 3.491088 2.185303 1.090322 2.132309 3.440746 10 H 3.954150 3.463597 2.135162 1.089570 2.183352 11 H 3.463590 3.954161 3.395028 2.183354 1.089570 12 H 2.185299 3.491092 3.921833 3.440744 2.132309 13 H 2.138670 3.466982 4.641773 4.862061 4.039093 14 H 3.466978 2.138659 2.699838 4.039090 4.862051 15 O 3.266370 3.266397 3.963506 4.527221 4.527161 16 O 3.885510 3.885760 5.142878 6.065590 6.065409 17 S 2.821949 2.822150 3.952728 4.761837 4.761692 18 H 2.816453 2.168886 3.456275 4.614320 4.946507 19 H 2.168884 2.816459 4.257588 4.946492 4.614298 6 7 8 9 10 6 C 0.000000 7 C 2.450014 0.000000 8 C 3.772001 2.904847 0.000000 9 H 3.921834 4.646730 2.652005 0.000000 10 H 3.395026 5.304675 4.581716 2.493826 0.000000 11 H 2.135162 4.581712 5.304671 4.307112 2.460526 12 H 1.090322 2.651990 4.646717 5.011951 4.307110 13 H 2.699833 1.083316 3.974804 5.588214 5.921794 14 H 4.641758 3.974812 1.083315 2.448172 4.762263 15 O 3.963384 3.323520 3.323507 4.456194 5.358440 16 O 5.142467 3.192046 3.192610 5.526639 7.046311 17 S 3.952394 2.512523 2.512916 4.445544 5.726467 18 H 4.257587 2.741751 1.084522 3.706448 5.567709 19 H 3.456252 1.084531 2.741798 4.967749 6.030782 11 12 13 14 15 11 H 0.000000 12 H 2.493827 0.000000 13 H 4.762262 2.448151 0.000000 14 H 5.921782 5.588194 5.034871 0.000000 15 O 5.358346 4.455993 3.759773 3.759810 0.000000 16 O 7.046043 5.525955 3.697523 3.698412 2.600416 17 S 5.726258 4.445012 3.131277 3.131873 1.414980 18 H 6.030799 4.967740 3.770056 1.795184 3.666046 19 H 5.567682 3.706419 1.795193 3.770120 3.666258 16 17 18 19 16 O 0.000000 17 S 1.418216 0.000000 18 H 2.704461 2.495542 0.000000 19 H 2.704185 2.495464 2.182948 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9292411 0.6905948 0.6473111 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1618769992 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000377 0.000000 -0.000441 Rot= 1.000000 0.000000 -0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.478510147843E-03 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=2.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.96D-04 Max=3.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=7.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.71D-05 Max=2.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.69D-06 Max=6.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.99D-07 Max=2.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.27D-08 Max=6.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.35D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.68D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019528 -0.000349842 -0.000535034 2 6 -0.000018783 0.000348308 -0.000533941 3 6 -0.000255675 0.000073773 0.000185005 4 6 -0.000053748 0.000078869 0.000307363 5 6 -0.000054188 -0.000078250 0.000307929 6 6 -0.000256963 -0.000074258 0.000185311 7 6 -0.003764354 -0.002448640 -0.005140045 8 6 -0.003760193 0.002445417 -0.005134182 9 1 -0.000021125 0.000006481 0.000046162 10 1 0.000004567 -0.000007477 0.000055270 11 1 0.000004531 0.000007607 0.000055407 12 1 -0.000021299 -0.000006528 0.000046242 13 1 -0.000602279 -0.000234280 -0.000876186 14 1 -0.000601752 0.000234015 -0.000875599 15 8 -0.000119611 -0.000002759 0.002632985 16 8 0.000981850 0.000000028 -0.000612694 17 16 0.008644082 0.000007813 0.009673384 18 1 -0.000042735 0.000097300 0.000106331 19 1 -0.000042797 -0.000097578 0.000106292 ------------------------------------------------------------------- Cartesian Forces: Max 0.009673384 RMS 0.002189713 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001104 at pt 45 Maximum DWI gradient std dev = 0.008552467 at pt 71 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 = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 1.22092 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694100 -0.740327 -0.674866 2 6 0 -0.694289 0.740588 -0.674693 3 6 0 -1.851073 1.415848 -0.073518 4 6 0 -2.895971 0.727459 0.429899 5 6 0 -2.895749 -0.728051 0.429783 6 6 0 -1.850649 -1.416039 -0.073763 7 6 0 0.374824 -1.458259 -1.091057 8 6 0 0.374474 1.458891 -1.090635 9 1 0 -1.832496 2.506050 -0.070288 10 1 0 -3.764009 1.229626 0.855891 11 1 0 -3.763628 -1.230553 0.855707 12 1 0 -1.831739 -2.506236 -0.070710 13 1 0 0.454058 -2.526028 -0.927040 14 1 0 0.453409 2.526643 -0.926373 15 8 0 1.374724 0.000058 1.749183 16 8 0 3.094073 -0.000085 -0.210143 17 16 0 1.818693 -0.000043 0.407141 18 1 0 1.155833 1.093578 -1.747438 19 1 0 1.155968 -1.092605 -1.747939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480915 0.000000 3 C 2.519781 1.468174 0.000000 4 C 2.867601 2.463269 1.348747 0.000000 5 C 2.463263 2.867611 2.437409 1.455510 0.000000 6 C 1.468169 2.519787 2.831886 2.437407 1.348747 7 C 1.353232 2.480180 3.774982 4.217673 3.680055 8 C 2.480176 1.353226 2.447333 3.680058 4.217671 9 H 3.492910 2.185789 1.090365 2.131795 3.440928 10 H 3.955790 3.464826 2.134901 1.089556 2.183562 11 H 3.464820 3.955800 3.394814 2.183564 1.089556 12 H 2.185786 3.492914 3.922132 3.440927 2.131795 13 H 2.137892 3.471766 4.645483 4.863039 4.036694 14 H 3.471761 2.137884 2.696640 4.036692 4.863030 15 O 3.271729 3.271754 3.966417 4.528626 4.528565 16 O 3.887696 3.887942 5.145678 6.067915 6.067735 17 S 2.834234 2.834427 3.962696 4.770516 4.770374 18 H 2.817067 2.167565 3.456494 4.614321 4.947115 19 H 2.167564 2.817074 4.258910 4.947101 4.614302 6 7 8 9 10 6 C 0.000000 7 C 2.447325 0.000000 8 C 3.774973 2.917150 0.000000 9 H 3.922132 4.650803 2.647332 0.000000 10 H 3.394811 5.305211 4.579145 2.493553 0.000000 11 H 2.134901 4.579139 5.305208 4.306847 2.460179 12 H 1.090365 2.647316 4.650790 5.012285 4.306846 13 H 2.696634 1.083194 3.989069 5.593224 5.922488 14 H 4.645468 3.989078 1.083194 2.441038 4.758711 15 O 3.966294 3.345661 3.345633 4.458332 5.358767 16 O 5.145270 3.208831 3.209376 5.529137 7.048539 17 S 3.962371 2.540816 2.541178 4.454168 5.734110 18 H 4.258908 2.748214 1.084144 3.706484 5.567825 19 H 3.456475 1.084151 2.748256 4.969481 6.031489 11 12 13 14 15 11 H 0.000000 12 H 2.493553 0.000000 13 H 4.758709 2.441016 0.000000 14 H 5.922477 5.593204 5.052671 0.000000 15 O 5.358671 4.458129 3.793534 3.793554 0.000000 16 O 7.048273 5.528459 3.723440 3.724305 2.606746 17 S 5.733905 4.453649 3.165891 3.166449 1.413572 18 H 6.031504 4.969473 3.777179 1.794778 3.670158 19 H 5.567802 3.706459 1.794785 3.777237 3.670371 16 17 18 19 16 O 0.000000 17 S 1.416910 0.000000 18 H 2.704838 2.505514 0.000000 19 H 2.704564 2.505447 2.186182 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9147530 0.6882296 0.6459055 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8463539777 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000402 0.000000 -0.000487 Rot= 1.000000 0.000000 -0.000048 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.495444632008E-03 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.10D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.83D-04 Max=3.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.02D-05 Max=6.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.35D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.71D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.23D-08 Max=6.27D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.23D-08 Max=9.64D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.65D-09 Max=2.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101909 -0.000293157 -0.000581085 2 6 -0.000101240 0.000291712 -0.000580111 3 6 -0.000259387 0.000037778 0.000153727 4 6 -0.000063340 0.000059857 0.000343826 5 6 -0.000063724 -0.000059256 0.000344331 6 6 -0.000260530 -0.000038210 0.000154033 7 6 -0.003681708 -0.002164642 -0.005141255 8 6 -0.003678172 0.002162152 -0.005136078 9 1 -0.000019157 0.000003236 0.000044111 10 1 0.000007322 -0.000005736 0.000062088 11 1 0.000007290 0.000005859 0.000062213 12 1 -0.000019314 -0.000003276 0.000044190 13 1 -0.000596202 -0.000199916 -0.000879628 14 1 -0.000595741 0.000199728 -0.000879067 15 8 0.000055462 -0.000002353 0.002730878 16 8 0.000967393 0.000000144 -0.000492137 17 16 0.008533910 0.000006286 0.009654574 18 1 -0.000065444 0.000090269 0.000047725 19 1 -0.000065509 -0.000090476 0.000047666 ------------------------------------------------------------------- Cartesian Forces: Max 0.009654574 RMS 0.002166797 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= -0.0001755101 Current lowest Hessian eigenvalue = 0.0000543414 Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000773 at pt 45 Maximum DWI gradient std dev = 0.007285884 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 1.46511 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694388 -0.741150 -0.676582 2 6 0 -0.694576 0.741408 -0.676406 3 6 0 -1.851889 1.415896 -0.073078 4 6 0 -2.896098 0.727689 0.430870 5 6 0 -2.895877 -0.728281 0.430755 6 6 0 -1.851468 -1.416089 -0.073322 7 6 0 0.364611 -1.463713 -1.105128 8 6 0 0.364270 1.464339 -1.104693 9 1 0 -1.833087 2.506126 -0.068903 10 1 0 -3.763746 1.229497 0.858033 11 1 0 -3.763365 -1.230420 0.857853 12 1 0 -1.832334 -2.506313 -0.069323 13 1 0 0.435166 -2.534022 -0.955087 14 1 0 0.434530 2.534632 -0.954402 15 8 0 1.375038 0.000053 1.754911 16 8 0 3.096088 -0.000084 -0.211033 17 16 0 1.827381 -0.000037 0.417048 18 1 0 1.154963 1.095108 -1.747390 19 1 0 1.155097 -1.094139 -1.747893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482557 0.000000 3 C 2.521284 1.469119 0.000000 4 C 2.869053 2.464335 1.348319 0.000000 5 C 2.464329 2.869062 2.437469 1.455970 0.000000 6 C 1.469115 2.521289 2.831985 2.437467 1.348319 7 C 1.351750 2.483594 3.777585 4.218265 3.678394 8 C 2.483590 1.351745 2.444982 3.678397 4.218263 9 H 3.494383 2.186206 1.090400 2.131338 3.441013 10 H 3.957202 3.465910 2.134692 1.089537 2.183725 11 H 3.465905 3.957211 3.394608 2.183726 1.089537 12 H 2.186204 3.494386 3.922260 3.441011 2.131338 13 H 2.137252 3.475978 4.648700 4.863842 4.034490 14 H 3.475973 2.137245 2.693699 4.034489 4.863833 15 O 3.277814 3.277836 3.969788 4.530468 4.530406 16 O 3.890196 3.890439 5.148447 6.070254 6.070075 17 S 2.846857 2.847042 3.972672 4.779229 4.779090 18 H 2.817547 2.166312 3.456499 4.614207 4.947562 19 H 2.166311 2.817554 4.259959 4.947550 4.614191 6 7 8 9 10 6 C 0.000000 7 C 2.444974 0.000000 8 C 3.777577 2.928052 0.000000 9 H 3.922260 4.654381 2.643210 0.000000 10 H 3.394606 5.305724 4.576894 2.493278 0.000000 11 H 2.134692 4.576888 5.305722 4.306580 2.459917 12 H 1.090400 2.643194 4.654368 5.012439 4.306578 13 H 2.693693 1.083075 4.001787 5.597623 5.923035 14 H 4.648686 4.001796 1.083074 2.434545 4.755399 15 O 3.969665 3.367996 3.367955 4.460803 5.359386 16 O 5.148043 3.225304 3.225832 5.531551 7.050680 17 S 3.972354 2.568865 2.569199 4.462738 5.741683 18 H 4.259958 2.754037 1.083784 3.706310 5.567763 19 H 3.456483 1.083790 2.754074 4.970931 6.032010 11 12 13 14 15 11 H 0.000000 12 H 2.493279 0.000000 13 H 4.755397 2.434524 0.000000 14 H 5.923024 5.597604 5.068654 0.000000 15 O 5.359288 4.460599 3.827399 3.827404 0.000000 16 O 7.050415 5.530878 3.748995 3.749837 2.612843 17 S 5.741481 4.462230 3.200328 3.200852 1.412265 18 H 6.032025 4.970924 3.783706 1.794459 3.676097 19 H 5.567743 3.706290 1.794465 3.783758 3.676312 16 17 18 19 16 O 0.000000 17 S 1.415663 0.000000 18 H 2.706992 2.517197 0.000000 19 H 2.706721 2.517140 2.189247 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9005328 0.6857790 0.6445283 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5316265020 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000421 0.000000 -0.000527 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.144400855214E-02 A.U. after 13 cycles NFock= 12 Conv=0.53D-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=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=2.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.26D-05 Max=7.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.64D-05 Max=2.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.98D-06 Max=6.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.44D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.00D-08 Max=6.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.14D-08 Max=9.18D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000192516 -0.000237997 -0.000632802 2 6 -0.000191908 0.000236684 -0.000631937 3 6 -0.000258717 0.000009828 0.000121474 4 6 -0.000067346 0.000043191 0.000375466 5 6 -0.000067665 -0.000042638 0.000375921 6 6 -0.000259712 -0.000010206 0.000121747 7 6 -0.003507663 -0.001823263 -0.005014749 8 6 -0.003504637 0.001821368 -0.005010275 9 1 -0.000017133 0.000000667 0.000040791 10 1 0.000010019 -0.000004191 0.000067721 11 1 0.000009992 0.000004300 0.000067833 12 1 -0.000017270 -0.000000700 0.000040866 13 1 -0.000567343 -0.000159252 -0.000853084 14 1 -0.000566934 0.000159129 -0.000852567 15 8 0.000252902 -0.000002034 0.002762130 16 8 0.000931046 0.000000221 -0.000343432 17 16 0.008187162 0.000005048 0.009377182 18 1 -0.000086105 0.000076151 -0.000006111 19 1 -0.000086172 -0.000076307 -0.000006173 ------------------------------------------------------------------- Cartesian Forces: Max 0.009377182 RMS 0.002089035 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000536 at pt 45 Maximum DWI gradient std dev = 0.006517027 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 = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 1.70931 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695013 -0.741816 -0.678524 2 6 0 -0.695199 0.742070 -0.678346 3 6 0 -1.852722 1.415885 -0.072721 4 6 0 -2.896244 0.727870 0.431981 5 6 0 -2.896025 -0.728460 0.431868 6 6 0 -1.852304 -1.416078 -0.072964 7 6 0 0.354556 -1.468422 -1.119424 8 6 0 0.354223 1.469043 -1.118977 9 1 0 -1.833647 2.506133 -0.067571 10 1 0 -3.763373 1.229403 0.860465 11 1 0 -3.762993 -1.230323 0.860288 12 1 0 -1.832899 -2.506322 -0.067989 13 1 0 0.416587 -2.540998 -0.983333 14 1 0 0.415963 2.541603 -0.982632 15 8 0 1.375813 0.000049 1.760937 16 8 0 3.098111 -0.000084 -0.211626 17 16 0 1.836034 -0.000032 0.427047 18 1 0 1.153076 1.096329 -1.748880 19 1 0 1.153209 -1.095364 -1.749386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483886 0.000000 3 C 2.522491 1.469921 0.000000 4 C 2.870300 2.465284 1.347971 0.000000 5 C 2.465280 2.870308 2.437479 1.456330 0.000000 6 C 1.469917 2.522496 2.831963 2.437477 1.347971 7 C 1.350534 2.486526 3.779800 4.218798 3.676999 8 C 2.486522 1.350530 2.442967 3.677003 4.218797 9 H 3.495558 2.186556 1.090428 2.130935 3.441028 10 H 3.958412 3.466860 2.134525 1.089516 2.183853 11 H 3.466855 3.958420 3.394415 2.183854 1.089516 12 H 2.186554 3.495561 3.922259 3.441027 2.130935 13 H 2.136731 3.479601 4.651441 4.864511 4.032553 14 H 3.479596 2.136725 2.691118 4.032552 4.864503 15 O 3.284761 3.284782 3.973705 4.532805 4.532742 16 O 3.893064 3.893305 5.151214 6.072598 6.072419 17 S 2.859848 2.860026 3.982651 4.787935 4.787798 18 H 2.817777 2.165101 3.456364 4.613991 4.947801 19 H 2.165101 2.817783 4.260657 4.947789 4.613977 6 7 8 9 10 6 C 0.000000 7 C 2.442959 0.000000 8 C 3.779792 2.937464 0.000000 9 H 3.922259 4.657436 2.639657 0.000000 10 H 3.394413 5.306181 4.574955 2.493016 0.000000 11 H 2.134525 4.574949 5.306179 4.306321 2.459726 12 H 1.090427 2.639643 4.657424 5.012455 4.306320 13 H 2.691113 1.082954 4.012819 5.601403 5.923477 14 H 4.651427 4.012827 1.082954 2.428856 4.752444 15 O 3.973582 3.390554 3.390501 4.463691 5.360354 16 O 5.150813 3.241482 3.241996 5.533906 7.052728 17 S 3.982341 2.596636 2.596947 4.471249 5.749149 18 H 4.260657 2.758948 1.083448 3.706057 5.567572 19 H 3.456351 1.083453 2.758980 4.971980 6.032299 11 12 13 14 15 11 H 0.000000 12 H 2.493017 0.000000 13 H 4.752441 2.428837 0.000000 14 H 5.923467 5.601384 5.082602 0.000000 15 O 5.360253 4.463485 3.861095 3.861085 0.000000 16 O 7.052463 5.533238 3.773903 3.774723 2.618648 17 S 5.748949 4.470752 3.234272 3.234765 1.411051 18 H 6.032313 4.971975 3.789278 1.794238 3.683784 19 H 5.567554 3.706041 1.794243 3.789323 3.684000 16 17 18 19 16 O 0.000000 17 S 1.414476 0.000000 18 H 2.710799 2.530435 0.000000 19 H 2.710533 2.530388 2.191693 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8865774 0.6832413 0.6431800 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.2180132186 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000432 0.000000 -0.000560 Rot= 1.000000 0.000000 -0.000060 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.234756494268E-02 A.U. after 13 cycles NFock= 12 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=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.87D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=3.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=8.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.60D-05 Max=2.67D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.63D-06 Max=6.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.59D-07 Max=8.87D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.19D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=5.70D-08 Max=6.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.08D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.66D-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 -0.000285818 -0.000189133 -0.000690690 2 6 -0.000285269 0.000187986 -0.000689923 3 6 -0.000256655 -0.000008359 0.000089457 4 6 -0.000065061 0.000030023 0.000403004 5 6 -0.000065323 -0.000029540 0.000403407 6 6 -0.000257512 0.000008037 0.000089689 7 6 -0.003277859 -0.001463666 -0.004799670 8 6 -0.003275250 0.001462246 -0.004795882 9 1 -0.000015313 -0.000001079 0.000036705 10 1 0.000012737 -0.000002968 0.000072564 11 1 0.000012719 0.000003063 0.000072664 12 1 -0.000015431 0.000001050 0.000036772 13 1 -0.000522682 -0.000117791 -0.000805015 14 1 -0.000522317 0.000117717 -0.000804555 15 8 0.000459570 -0.000001775 0.002745440 16 8 0.000883151 0.000000273 -0.000180756 17 16 0.007682584 0.000004032 0.008922766 18 1 -0.000103102 0.000056895 -0.000052959 19 1 -0.000103168 -0.000057012 -0.000053017 ------------------------------------------------------------------- Cartesian Forces: Max 0.008922766 RMS 0.001976068 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000363 at pt 45 Maximum DWI gradient std dev = 0.006019121 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 = 0.24419 NET REACTION COORDINATE UP TO THIS POINT = 1.95350 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696008 -0.742350 -0.680769 2 6 0 -0.696193 0.742602 -0.680588 3 6 0 -1.853590 1.415834 -0.072448 4 6 0 -2.896393 0.728012 0.433252 5 6 0 -2.896174 -0.728600 0.433139 6 6 0 -1.853175 -1.416028 -0.072690 7 6 0 0.344654 -1.472350 -1.133934 8 6 0 0.344329 1.472967 -1.133476 9 1 0 -1.834190 2.506093 -0.066306 10 1 0 -3.762871 1.229338 0.863232 11 1 0 -3.762492 -1.230254 0.863058 12 1 0 -1.833446 -2.506282 -0.066721 13 1 0 0.398568 -2.546886 -1.011526 14 1 0 0.397956 2.547488 -1.010808 15 8 0 1.377123 0.000045 1.767287 16 8 0 3.100151 -0.000083 -0.211876 17 16 0 1.844618 -0.000028 0.437119 18 1 0 1.150222 1.097047 -1.751874 19 1 0 1.150353 -1.096084 -1.752382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484952 0.000000 3 C 2.523452 1.470593 0.000000 4 C 2.871359 2.466116 1.347690 0.000000 5 C 2.466112 2.871365 2.437457 1.456613 0.000000 6 C 1.470591 2.523456 2.831863 2.437456 1.347690 7 C 1.349531 2.488955 3.781618 4.219247 3.675846 8 C 2.488951 1.349528 2.441290 3.675850 4.219246 9 H 3.496485 2.186843 1.090448 2.130587 3.441002 10 H 3.959437 3.467680 2.134392 1.089493 2.183956 11 H 3.467676 3.959444 3.394240 2.183957 1.089493 12 H 2.186842 3.496487 3.922172 3.441001 2.130587 13 H 2.136316 3.482636 4.653734 4.865091 4.030949 14 H 3.482631 2.136310 2.688982 4.030947 4.865083 15 O 3.292720 3.292738 3.978264 4.535694 4.535630 16 O 3.896364 3.896602 5.154010 6.074936 6.074759 17 S 2.873238 2.873411 3.992626 4.796586 4.796451 18 H 2.817661 2.163916 3.456152 4.613681 4.947786 19 H 2.163916 2.817666 4.260938 4.947775 4.613668 6 7 8 9 10 6 C 0.000000 7 C 2.441283 0.000000 8 C 3.781611 2.945316 0.000000 9 H 3.922172 4.659957 2.636693 0.000000 10 H 3.394238 5.306557 4.573324 2.492780 0.000000 11 H 2.134392 4.573318 5.306556 4.306084 2.459592 12 H 1.090448 2.636680 4.659946 5.012375 4.306082 13 H 2.688977 1.082829 4.022068 5.604574 5.923864 14 H 4.653721 4.022076 1.082829 2.424103 4.749950 15 O 3.978141 3.413359 3.413295 4.467087 5.361717 16 O 5.153612 3.257380 3.257879 5.536229 7.054673 17 S 3.992322 2.624087 2.624376 4.479699 5.756461 18 H 4.260939 2.762714 1.083141 3.705842 5.567294 19 H 3.456141 1.083146 2.762742 4.972528 6.032313 11 12 13 14 15 11 H 0.000000 12 H 2.492780 0.000000 13 H 4.749948 2.424087 0.000000 14 H 5.923854 5.604556 5.094374 0.000000 15 O 5.361614 4.466880 3.894384 3.894360 0.000000 16 O 7.054408 5.535566 3.797920 3.798719 2.624102 17 S 5.756263 4.479210 3.267433 3.267898 1.409928 18 H 6.032326 4.972525 3.793593 1.794117 3.693154 19 H 5.567278 3.705830 1.794122 3.793633 3.693371 16 17 18 19 16 O 0.000000 17 S 1.413350 0.000000 18 H 2.716158 2.545084 0.000000 19 H 2.715896 2.545046 2.193132 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8728789 0.6806155 0.6418604 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9056123983 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000437 0.000000 -0.000586 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.319436353095E-02 A.U. after 13 cycles NFock= 12 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=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=2.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=8.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.54D-05 Max=2.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.30D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.78D-07 Max=7.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.96D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=5.40D-08 Max=5.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.04D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000377124 -0.000148101 -0.000752418 2 6 -0.000376624 0.000147123 -0.000751746 3 6 -0.000254921 -0.000017234 0.000057248 4 6 -0.000056545 0.000020396 0.000427147 5 6 -0.000056753 -0.000019987 0.000427500 6 6 -0.000255646 0.000016963 0.000057425 7 6 -0.003017324 -0.001114094 -0.004525111 8 6 -0.003015069 0.001113057 -0.004521968 9 1 -0.000013872 -0.000002023 0.000032059 10 1 0.000015571 -0.000002105 0.000076914 11 1 0.000015558 0.000002186 0.000077003 12 1 -0.000013972 0.000001999 0.000032115 13 1 -0.000468460 -0.000079409 -0.000742785 14 1 -0.000468134 0.000079377 -0.000742385 15 8 0.000664610 -0.000001565 0.002694819 16 8 0.000830839 0.000000306 -0.000015311 17 16 0.007079547 0.000003201 0.008352889 18 1 -0.000115806 0.000034955 -0.000091673 19 1 -0.000115874 -0.000035046 -0.000091721 ------------------------------------------------------------------- Cartesian Forces: Max 0.008352889 RMS 0.001842332 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000238 at pt 45 Maximum DWI gradient std dev = 0.005650827 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 = 0.24418 NET REACTION COORDINATE UP TO THIS POINT = 2.19768 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.697412 -0.742775 -0.683391 2 6 0 -0.697595 0.743023 -0.683208 3 6 0 -1.854511 1.415766 -0.072270 4 6 0 -2.896523 0.728125 0.434704 5 6 0 -2.896304 -0.728712 0.434592 6 6 0 -1.854098 -1.415961 -0.072512 7 6 0 0.334911 -1.475479 -1.148632 8 6 0 0.334593 1.476093 -1.148164 9 1 0 -1.834734 2.506026 -0.065130 10 1 0 -3.762214 1.229292 0.866391 11 1 0 -3.761836 -1.230205 0.866221 12 1 0 -1.833994 -2.506216 -0.065542 13 1 0 0.381331 -2.551654 -1.039421 14 1 0 0.380730 2.552253 -1.038689 15 8 0 1.379044 0.000041 1.773983 16 8 0 3.102222 -0.000082 -0.211734 17 16 0 1.853092 -0.000024 0.447236 18 1 0 1.146451 1.097109 -1.756323 19 1 0 1.146581 -1.096148 -1.756833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485798 0.000000 3 C 2.524212 1.471150 0.000000 4 C 2.872241 2.466826 1.347464 0.000000 5 C 2.466822 2.872247 2.437423 1.456838 0.000000 6 C 1.471148 2.524216 2.831728 2.437422 1.347464 7 C 1.348701 2.490871 3.783044 4.219595 3.674916 8 C 2.490868 1.348698 2.439952 3.674919 4.219595 9 H 3.497207 2.187072 1.090463 2.130295 3.440957 10 H 3.960288 3.468372 2.134288 1.089469 2.184040 11 H 3.468368 3.960294 3.394086 2.184041 1.089469 12 H 2.187071 3.497209 3.922042 3.440956 2.130295 13 H 2.135998 3.485092 4.655620 4.865626 4.029730 14 H 3.485088 2.135993 2.687354 4.029729 4.865619 15 O 3.301837 3.301853 3.983566 4.539189 4.539124 16 O 3.900163 3.900398 5.156867 6.077261 6.077085 17 S 2.887051 2.887218 4.002583 4.805122 4.804988 18 H 2.817124 2.162744 3.455916 4.613284 4.947485 19 H 2.162744 2.817128 4.260754 4.947474 4.613272 6 7 8 9 10 6 C 0.000000 7 C 2.439946 0.000000 8 C 3.783038 2.951571 0.000000 9 H 3.922042 4.661943 2.634332 0.000000 10 H 3.394084 5.306838 4.571999 2.492581 0.000000 11 H 2.134289 4.571993 5.306838 4.305875 2.459497 12 H 1.090463 2.634322 4.661934 5.012243 4.305874 13 H 2.687351 1.082698 4.029485 5.607167 5.924241 14 H 4.655608 4.029492 1.082698 2.420380 4.748004 15 O 3.983442 3.436429 3.436356 4.471092 5.363517 16 O 5.156472 3.273008 3.273494 5.538557 7.056500 17 S 4.002283 2.651157 2.651426 4.488081 5.763555 18 H 4.260756 2.765158 1.082867 3.705759 5.566965 19 H 3.455907 1.082871 2.765181 4.972501 6.032019 11 12 13 14 15 11 H 0.000000 12 H 2.492581 0.000000 13 H 4.748003 2.420366 0.000000 14 H 5.924232 5.607150 5.103907 0.000000 15 O 5.363411 4.470883 3.927063 3.927026 0.000000 16 O 7.056237 5.537897 3.820841 3.821621 2.629147 17 S 5.763359 4.487599 3.299552 3.299991 1.408893 18 H 6.032032 4.972499 3.796423 1.794093 3.704148 19 H 5.566951 3.705750 1.794097 3.796458 3.704366 16 17 18 19 16 O 0.000000 17 S 1.412292 0.000000 18 H 2.722980 2.560999 0.000000 19 H 2.722723 2.560970 2.193258 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8594263 0.6779025 0.6405688 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5943827261 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000437 0.000000 -0.000605 Rot= 1.000000 0.000000 -0.000070 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.397848328601E-02 A.U. after 12 cycles NFock= 11 Conv=0.85D-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=1.47D-02 Max=2.37D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.53D-05 Max=8.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.18D-07 Max=7.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.78D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=5.14D-08 Max=5.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.02D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.96D-09 Max=1.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000461959 -0.000114907 -0.000814121 2 6 -0.000461505 0.000114097 -0.000813537 3 6 -0.000254420 -0.000018617 0.000023809 4 6 -0.000042336 0.000013875 0.000448417 5 6 -0.000042500 -0.000013541 0.000448718 6 6 -0.000255026 0.000018397 0.000023930 7 6 -0.002744396 -0.000794783 -0.004213271 8 6 -0.002742446 0.000794047 -0.004210719 9 1 -0.000012949 -0.000002316 0.000026864 10 1 0.000018603 -0.000001578 0.000080942 11 1 0.000018596 0.000001645 0.000081020 12 1 -0.000013031 0.000002298 0.000026909 13 1 -0.000410094 -0.000046559 -0.000672710 14 1 -0.000409806 0.000046557 -0.000672372 15 8 0.000859215 -0.000001391 0.002620497 16 8 0.000778572 0.000000325 0.000144237 17 16 0.006423765 0.000002521 0.007714987 18 1 -0.000124108 0.000012768 -0.000121781 19 1 -0.000124176 -0.000012838 -0.000121818 ------------------------------------------------------------------- Cartesian Forces: Max 0.007714987 RMS 0.001698562 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000144 at pt 33 Maximum DWI gradient std dev = 0.005322382 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 = 0.24418 NET REACTION COORDINATE UP TO THIS POINT = 2.44186 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.699255 -0.743108 -0.686457 2 6 0 -0.699437 0.743354 -0.686272 3 6 0 -1.855504 1.415700 -0.072209 4 6 0 -2.896610 0.728218 0.436362 5 6 0 -2.896392 -0.728803 0.436252 6 6 0 -1.855093 -1.415896 -0.072450 7 6 0 0.325338 -1.477813 -1.163475 8 6 0 0.325027 1.478425 -1.162998 9 1 0 -1.835304 2.505953 -0.064084 10 1 0 -3.761368 1.229256 0.870007 11 1 0 -3.760989 -1.230168 0.869841 12 1 0 -1.834567 -2.506144 -0.064495 13 1 0 0.365056 -2.555315 -1.066789 14 1 0 0.364466 2.555913 -1.066043 15 8 0 1.381649 0.000038 1.781047 16 8 0 3.104336 -0.000081 -0.211158 17 16 0 1.861409 -0.000021 0.457360 18 1 0 1.141826 1.096415 -1.762155 19 1 0 1.141954 -1.095456 -1.762667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486462 0.000000 3 C 2.524810 1.471602 0.000000 4 C 2.872958 2.467409 1.347286 0.000000 5 C 2.467405 2.872963 2.437392 1.457021 0.000000 6 C 1.471601 2.524813 2.831597 2.437391 1.347286 7 C 1.348010 2.492282 3.784092 4.219834 3.674192 8 C 2.492279 1.348008 2.438949 3.674196 4.219834 9 H 3.497764 2.187251 1.090470 2.130061 3.440914 10 H 3.960976 3.468937 2.134209 1.089446 2.184107 11 H 3.468934 3.960982 3.393958 2.184108 1.089446 12 H 2.187251 3.497766 3.921908 3.440914 2.130061 13 H 2.135768 3.486998 4.657149 4.866160 4.028936 14 H 3.486994 2.135764 2.686272 4.028934 4.866153 15 O 3.312251 3.312265 3.989714 4.543339 4.543272 16 O 3.904524 3.904756 5.159822 6.079561 6.079385 17 S 2.901292 2.901453 4.012499 4.813472 4.813340 18 H 2.816124 2.161580 3.455698 4.612810 4.946880 19 H 2.161580 2.816126 4.260083 4.946869 4.612799 6 7 8 9 10 6 C 0.000000 7 C 2.438944 0.000000 8 C 3.784087 2.956238 0.000000 9 H 3.921908 4.663414 2.632577 0.000000 10 H 3.393957 5.307018 4.570976 2.492428 0.000000 11 H 2.134209 4.570971 5.307018 4.305703 2.459424 12 H 1.090470 2.632568 4.663405 5.012097 4.305702 13 H 2.686270 1.082560 4.035086 5.609228 5.924655 14 H 4.657138 4.035092 1.082560 2.417728 4.746663 15 O 3.989589 3.459775 3.459694 4.475814 5.365780 16 O 5.159429 3.288378 3.288851 5.540929 7.058193 17 S 4.012205 2.677776 2.678028 4.496387 5.770357 18 H 4.260086 2.766174 1.082627 3.705880 5.566618 19 H 3.455691 1.082631 2.766194 4.971860 6.031403 11 12 13 14 15 11 H 0.000000 12 H 2.492429 0.000000 13 H 4.746662 2.417717 0.000000 14 H 5.924646 5.609213 5.111228 0.000000 15 O 5.365672 4.475603 3.958972 3.958924 0.000000 16 O 7.057930 5.540274 3.842523 3.843283 2.633730 17 S 5.770161 4.495912 3.330410 3.330825 1.407948 18 H 6.031417 4.971861 3.797636 1.794156 3.716698 19 H 5.566605 3.705875 1.794159 3.797666 3.716917 16 17 18 19 16 O 0.000000 17 S 1.411307 0.000000 18 H 2.731180 2.578026 0.000000 19 H 2.730928 2.578005 2.191871 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8462066 0.6751059 0.6393035 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2842046212 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000430 0.000000 -0.000617 Rot= 1.000000 0.000000 -0.000074 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.469828454288E-02 A.U. after 12 cycles NFock= 11 Conv=0.74D-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=1.48D-02 Max=2.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.42D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.79D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.76D-07 Max=6.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.65D-07 Max=1.99D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.91D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.01D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000536180 -0.000088671 -0.000871226 2 6 -0.000535775 0.000088026 -0.000870730 3 6 -0.000255447 -0.000014981 -0.000011826 4 6 -0.000023357 0.000009814 0.000467081 5 6 -0.000023483 -0.000009548 0.000467332 6 6 -0.000255952 0.000014807 -0.000011765 7 6 -0.002472776 -0.000519401 -0.003881788 8 6 -0.002471092 0.000518895 -0.003879756 9 1 -0.000012651 -0.000002147 0.000021027 10 1 0.000021853 -0.000001329 0.000084671 11 1 0.000021850 0.000001382 0.000084737 12 1 -0.000012718 0.000002132 0.000021059 13 1 -0.000352034 -0.000020446 -0.000599913 14 1 -0.000351782 0.000020462 -0.000599638 15 8 0.001036373 -0.000001246 0.002530028 16 8 0.000729079 0.000000333 0.000291166 17 16 0.005750689 0.000001970 0.007046290 18 1 -0.000128265 -0.000007475 -0.000143362 19 1 -0.000128331 0.000007423 -0.000143389 ------------------------------------------------------------------- Cartesian Forces: Max 0.007046290 RMS 0.001552746 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000076 at pt 33 Maximum DWI gradient std dev = 0.004986143 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 = 0.24417 NET REACTION COORDINATE UP TO THIS POINT = 2.68603 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701561 -0.743365 -0.690023 2 6 0 -0.701741 0.743609 -0.689836 3 6 0 -1.856588 1.415652 -0.072296 4 6 0 -2.896630 0.728294 0.438253 5 6 0 -2.896413 -0.728879 0.438144 6 6 0 -1.856179 -1.415849 -0.072537 7 6 0 0.315951 -1.479387 -1.178405 8 6 0 0.315646 1.479997 -1.177921 9 1 0 -1.835934 2.505889 -0.063228 10 1 0 -3.760291 1.229225 0.874147 11 1 0 -3.759913 -1.230134 0.873983 12 1 0 -1.835200 -2.506081 -0.063638 13 1 0 0.349866 -2.557929 -1.093421 14 1 0 0.349286 2.558526 -1.092663 15 8 0 1.385005 0.000034 1.788496 16 8 0 3.106508 -0.000080 -0.210110 17 16 0 1.869517 -0.000018 0.467448 18 1 0 1.136423 1.094930 -1.769264 19 1 0 1.136548 -1.093973 -1.769777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486974 0.000000 3 C 2.525278 1.471962 0.000000 4 C 2.873520 2.467865 1.347148 0.000000 5 C 2.467863 2.873525 2.437375 1.457174 0.000000 6 C 1.471960 2.525281 2.831501 2.437374 1.347148 7 C 1.347432 2.493212 3.784792 4.219966 3.673659 8 C 2.493209 1.347431 2.438267 3.673662 4.219967 9 H 3.498190 2.187388 1.090471 2.129883 3.440889 10 H 3.961512 3.469380 2.134150 1.089425 2.184161 11 H 3.469378 3.961517 3.393858 2.184162 1.089425 12 H 2.187388 3.498191 3.921801 3.440888 2.129883 13 H 2.135619 3.488396 4.658378 4.866726 4.028578 14 H 3.488393 2.135615 2.685739 4.028576 4.866720 15 O 3.324073 3.324086 3.996805 4.548178 4.548110 16 O 3.909498 3.909728 5.162908 6.081823 6.081648 17 S 2.915946 2.916102 4.022350 4.821560 4.821429 18 H 2.814654 2.160425 3.455529 4.612274 4.945977 19 H 2.160425 2.814655 4.258934 4.945966 4.612264 6 7 8 9 10 6 C 0.000000 7 C 2.438263 0.000000 8 C 3.784788 2.959384 0.000000 9 H 3.921801 4.664403 2.631405 0.000000 10 H 3.393858 5.307099 4.570244 2.492327 0.000000 11 H 2.134150 4.570240 5.307100 4.305570 2.459360 12 H 1.090471 2.631398 4.664395 5.011971 4.305570 13 H 2.685738 1.082417 4.038955 5.610818 5.925137 14 H 4.658367 4.038961 1.082417 2.416132 4.745947 15 O 3.996679 3.483399 3.483311 4.481367 5.368522 16 O 5.162518 3.303506 3.303967 5.543392 7.059727 17 S 4.022060 2.703873 2.704108 4.504615 5.776780 18 H 4.258939 2.765755 1.082422 3.706248 5.566279 19 H 3.455524 1.082426 2.765772 4.970610 6.030474 11 12 13 14 15 11 H 0.000000 12 H 2.492327 0.000000 13 H 4.745946 2.416124 0.000000 14 H 5.925130 5.610804 5.116455 0.000000 15 O 5.368411 4.481154 3.990004 3.989946 0.000000 16 O 7.059464 5.542741 3.862888 3.863630 2.637802 17 S 5.776585 4.504146 3.359844 3.360237 1.407096 18 H 6.030488 4.970612 3.797212 1.794292 3.730717 19 H 5.566268 3.706245 1.794295 3.797237 3.730937 16 17 18 19 16 O 0.000000 17 S 1.410402 0.000000 18 H 2.740666 2.596001 0.000000 19 H 2.740420 2.595988 2.188903 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8332039 0.6722327 0.6380625 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9748941470 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000420 0.000000 -0.000622 Rot= 1.000000 0.000000 -0.000078 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.535515294951E-02 A.U. after 12 cycles NFock= 11 Conv=0.60D-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=1.48D-02 Max=2.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.20D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.27D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.59D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.62D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=6.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.59D-07 Max=1.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.72D-08 Max=5.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.99D-09 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=1.86D-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 -0.000596385 -0.000068302 -0.000919425 2 6 -0.000596029 0.000067801 -0.000919006 3 6 -0.000257836 -0.000008899 -0.000050039 4 6 -0.000000814 0.000007528 0.000483044 5 6 -0.000000911 -0.000007322 0.000483244 6 6 -0.000258253 0.000008768 -0.000050034 7 6 -0.002212590 -0.000295654 -0.003544750 8 6 -0.002211148 0.000295326 -0.003543170 9 1 -0.000013032 -0.000001710 0.000014483 10 1 0.000025287 -0.000001279 0.000087995 11 1 0.000025287 0.000001321 0.000088049 12 1 -0.000013086 0.000001700 0.000014502 13 1 -0.000297667 -0.000001266 -0.000528391 14 1 -0.000297450 0.000001296 -0.000528171 15 8 0.001190842 -0.000001124 0.002428835 16 8 0.000683603 0.000000332 0.000420554 17 16 0.005087826 0.000001527 0.006376073 18 1 -0.000128790 -0.000024089 -0.000156889 19 1 -0.000128853 0.000024045 -0.000156906 ------------------------------------------------------------------- Cartesian Forces: Max 0.006376073 RMS 0.001410688 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 33 Maximum DWI gradient std dev = 0.004623130 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 = 0.24417 NET REACTION COORDINATE UP TO THIS POINT = 2.93020 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.704333 -0.743561 -0.694129 2 6 0 -0.704511 0.743803 -0.693941 3 6 0 -1.857782 1.415631 -0.072571 4 6 0 -2.896554 0.728361 0.440400 5 6 0 -2.896337 -0.728945 0.440292 6 6 0 -1.857375 -1.415828 -0.072812 7 6 0 0.306759 -1.480268 -1.193352 8 6 0 0.306460 1.480877 -1.192863 9 1 0 -1.836667 2.505847 -0.062646 10 1 0 -3.758943 1.229193 0.878870 11 1 0 -3.758565 -1.230100 0.878709 12 1 0 -1.835936 -2.506039 -0.063055 13 1 0 0.335816 -2.559599 -1.119141 14 1 0 0.335246 2.560196 -1.118372 15 8 0 1.389167 0.000031 1.796337 16 8 0 3.108749 -0.000079 -0.208561 17 16 0 1.877363 -0.000016 0.477451 18 1 0 1.130337 1.092695 -1.777509 19 1 0 1.130460 -1.091739 -1.778022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487364 0.000000 3 C 2.525646 1.472239 0.000000 4 C 2.873943 2.468202 1.347044 0.000000 5 C 2.468199 2.873947 2.437381 1.457305 0.000000 6 C 1.472238 2.525649 2.831459 2.437381 1.347044 7 C 1.346948 2.493706 3.785185 4.220001 3.673297 8 C 2.493704 1.346947 2.437880 3.673300 4.220002 9 H 3.498514 2.187489 1.090466 2.129759 3.440890 10 H 3.961910 3.469711 2.134106 1.089405 2.184203 11 H 3.469708 3.961914 3.393789 2.184204 1.089405 12 H 2.187489 3.498515 3.921742 3.440889 2.129759 13 H 2.135541 3.489346 4.659359 4.867346 4.028640 14 H 3.489343 2.135537 2.685722 4.028638 4.867341 15 O 3.337378 3.337390 4.004924 4.553727 4.553659 16 O 3.915116 3.915343 5.166156 6.084032 6.083857 17 S 2.930974 2.931126 4.032107 4.829305 4.829175 18 H 2.812749 2.159285 3.455424 4.611693 4.944807 19 H 2.159286 2.812750 4.257353 4.944795 4.611684 6 7 8 9 10 6 C 0.000000 7 C 2.437876 0.000000 8 C 3.785181 2.961145 0.000000 9 H 3.921743 4.664963 2.630769 0.000000 10 H 3.393788 5.307092 4.569784 2.492276 0.000000 11 H 2.134107 4.569780 5.307093 4.305478 2.459294 12 H 1.090465 2.630764 4.664957 5.011886 4.305478 13 H 2.685722 1.082269 4.041255 5.612005 5.925710 14 H 4.659350 4.041260 1.082269 2.415516 4.745833 15 O 4.004798 3.507297 3.507203 4.487865 5.371743 16 O 5.165768 3.318421 3.318871 5.545998 7.061077 17 S 4.031821 2.729381 2.729602 4.512767 5.782736 18 H 4.257359 2.763993 1.082252 3.706867 5.565971 19 H 3.455420 1.082255 2.764008 4.968800 6.029267 11 12 13 14 15 11 H 0.000000 12 H 2.492277 0.000000 13 H 4.745832 2.415510 0.000000 14 H 5.925704 5.611992 5.119794 0.000000 15 O 5.371629 4.487651 4.020107 4.020040 0.000000 16 O 7.060815 5.545351 3.881939 3.882664 2.641322 17 S 5.782542 4.512303 3.387762 3.388135 1.406341 18 H 6.029281 4.968804 3.795255 1.794488 3.746103 19 H 5.565961 3.706866 1.794490 3.795277 3.746322 16 17 18 19 16 O 0.000000 17 S 1.409584 0.000000 18 H 2.751340 2.614749 0.000000 19 H 2.751101 2.614743 2.184434 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8203985 0.6692930 0.6368426 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6662155951 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000406 0.000000 -0.000621 Rot= 1.000000 0.000000 -0.000081 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.595245675487E-02 A.U. after 12 cycles NFock= 11 Conv=0.54D-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=1.48D-02 Max=2.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.22D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.31D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.49D-06 Max=4.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.33D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.55D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.56D-08 Max=5.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.85D-09 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000640373 -0.000052678 -0.000955348 2 6 -0.000640060 0.000052302 -0.000955001 3 6 -0.000261143 -0.000002572 -0.000090255 4 6 0.000023913 0.000006453 0.000495814 5 6 0.000023839 -0.000006294 0.000495959 6 6 -0.000261487 0.000002482 -0.000090300 7 6 -0.001970939 -0.000125717 -0.003213309 8 6 -0.001969717 0.000125518 -0.003212111 9 1 -0.000014071 -0.000001176 0.000007283 10 1 0.000028812 -0.000001354 0.000090711 11 1 0.000028815 0.000001387 0.000090755 12 1 -0.000014115 0.000001170 0.000007292 13 1 -0.000249241 0.000011541 -0.000460979 14 1 -0.000249056 -0.000011505 -0.000460806 15 8 0.001319140 -0.000001023 0.002320782 16 8 0.000642313 0.000000325 0.000529121 17 16 0.004456012 0.000001175 0.005726994 18 1 -0.000126292 -0.000036053 -0.000163298 19 1 -0.000126350 0.000036020 -0.000163304 ------------------------------------------------------------------- Cartesian Forces: Max 0.005726994 RMS 0.001276397 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 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 73 Maximum DWI gradient std dev = 0.004236690 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 = 0.24416 NET REACTION COORDINATE UP TO THIS POINT = 3.17436 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707559 -0.743708 -0.698793 2 6 0 -0.707736 0.743948 -0.698604 3 6 0 -1.859104 1.415641 -0.073077 4 6 0 -2.896357 0.728419 0.442822 5 6 0 -2.896140 -0.729003 0.442714 6 6 0 -1.858698 -1.415838 -0.073319 7 6 0 0.297770 -1.480556 -1.208241 8 6 0 0.297477 1.481164 -1.207746 9 1 0 -1.837551 2.505831 -0.062432 10 1 0 -3.757282 1.229158 0.884224 11 1 0 -3.756904 -1.230063 0.884065 12 1 0 -1.836822 -2.506023 -0.062841 13 1 0 0.322886 -2.560464 -1.143812 14 1 0 0.322325 2.561061 -1.143035 15 8 0 1.394169 0.000027 1.804568 16 8 0 3.111068 -0.000078 -0.206498 17 16 0 1.884897 -0.000014 0.487323 18 1 0 1.123678 1.089820 -1.786719 19 1 0 1.123798 -1.088865 -1.787231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487656 0.000000 3 C 2.525938 1.472448 0.000000 4 C 2.874244 2.468432 1.346967 0.000000 5 C 2.468430 2.874248 2.437412 1.457422 0.000000 6 C 1.472447 2.525940 2.831479 2.437412 1.346967 7 C 1.346540 2.493831 3.785321 4.219956 3.673085 8 C 2.493829 1.346539 2.437746 3.673088 4.219958 9 H 3.498762 2.187562 1.090455 2.129682 3.440920 10 H 3.962190 3.469943 2.134076 1.089388 2.184236 11 H 3.469941 3.962195 3.393746 2.184236 1.089388 12 H 2.187562 3.498763 3.921741 3.440920 2.129682 13 H 2.135524 3.489919 4.660146 4.868027 4.029075 14 H 3.489915 2.135520 2.686156 4.029074 4.868022 15 O 3.352196 3.352207 4.014137 4.559991 4.559922 16 O 3.921384 3.921608 5.169591 6.086172 6.085997 17 S 2.946316 2.946464 4.041741 4.836630 4.836500 18 H 2.810486 2.158170 3.455389 4.611089 4.943422 19 H 2.158170 2.810486 4.255417 4.943411 4.611081 6 7 8 9 10 6 C 0.000000 7 C 2.437743 0.000000 8 C 3.785319 2.961720 0.000000 9 H 3.921741 4.665164 2.630595 0.000000 10 H 3.393746 5.307015 4.569564 2.492272 0.000000 11 H 2.134077 4.569560 5.307017 4.305424 2.459221 12 H 1.090455 2.630591 4.665158 5.011855 4.305424 13 H 2.686156 1.082120 4.042214 5.612862 5.926376 14 H 4.660138 4.042218 1.082120 2.415744 4.746256 15 O 4.014010 3.531464 3.531365 4.495415 5.375430 16 O 5.169206 3.333159 3.333598 5.548799 7.062219 17 S 4.041458 2.754253 2.754460 4.520853 5.788142 18 H 4.255423 2.761085 1.082112 3.707712 5.565709 19 H 3.455386 1.082115 2.761098 4.966524 6.027839 11 12 13 14 15 11 H 0.000000 12 H 2.492273 0.000000 13 H 4.746255 2.415740 0.000000 14 H 5.926371 5.612850 5.121525 0.000000 15 O 5.375314 4.495198 4.049285 4.049211 0.000000 16 O 7.061957 5.548154 3.899755 3.900465 2.644264 17 S 5.787948 4.520393 3.414144 3.414500 1.405685 18 H 6.027854 4.966528 3.791988 1.794727 3.762733 19 H 5.565700 3.707712 1.794729 3.792006 3.762952 16 17 18 19 16 O 0.000000 17 S 1.408859 0.000000 18 H 2.763095 2.634095 0.000000 19 H 2.762864 2.634096 2.178685 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8077678 0.6662994 0.6356400 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.3578911218 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000391 0.000000 -0.000614 Rot= 1.000000 0.000000 -0.000083 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.649470392045E-02 A.U. after 12 cycles NFock= 11 Conv=0.51D-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=1.48D-02 Max=2.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.27D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.22D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.53D-07 Max=1.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.41D-08 Max=4.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.68D-09 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.89D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000667463 -0.000040789 -0.000977019 2 6 -0.000667197 0.000040523 -0.000976734 3 6 -0.000264725 0.000002463 -0.000130973 4 6 0.000049356 0.000006166 0.000504568 5 6 0.000049295 -0.000006043 0.000504664 6 6 -0.000265012 -0.000002519 -0.000131058 7 6 -0.001752077 -0.000006781 -0.002895988 8 6 -0.001751052 0.000006673 -0.002895101 9 1 -0.000015652 -0.000000671 -0.000000336 10 1 0.000032292 -0.000001495 0.000092588 11 1 0.000032295 0.000001520 0.000092619 12 1 -0.000015687 0.000000667 -0.000000336 13 1 -0.000207901 0.000018997 -0.000399443 14 1 -0.000207746 -0.000018960 -0.000399313 15 8 0.001419498 -0.000000934 0.002208575 16 8 0.000604621 0.000000313 0.000615091 17 16 0.003870216 0.000000898 0.005115865 18 1 -0.000121505 -0.000043099 -0.000163835 19 1 -0.000121556 0.000043073 -0.000163835 ------------------------------------------------------------------- Cartesian Forces: Max 0.005115865 RMS 0.001152388 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 68 Maximum DWI gradient std dev = 0.003846613 at pt 47 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 = 0.24417 NET REACTION COORDINATE UP TO THIS POINT = 3.41853 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711208 -0.743816 -0.704011 2 6 0 -0.711384 0.744056 -0.703820 3 6 0 -1.860565 1.415679 -0.073856 4 6 0 -2.896015 0.728472 0.445529 5 6 0 -2.895799 -0.729054 0.445421 6 6 0 -1.860160 -1.415877 -0.074098 7 6 0 0.288980 -1.480373 -1.222996 8 6 0 0.288692 1.480981 -1.222497 9 1 0 -1.838636 2.505843 -0.062684 10 1 0 -3.755276 1.229118 0.890229 11 1 0 -3.754898 -1.230022 0.890072 12 1 0 -1.837909 -2.506036 -0.063094 13 1 0 0.310992 -2.560688 -1.167345 14 1 0 0.310439 2.561287 -1.166560 15 8 0 1.400026 0.000024 1.813179 16 8 0 3.113470 -0.000077 -0.203923 17 16 0 1.892082 -0.000013 0.497021 18 1 0 1.116563 1.086471 -1.796707 19 1 0 1.116681 -1.085516 -1.797219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487872 0.000000 3 C 2.526170 1.472599 0.000000 4 C 2.874448 2.468574 1.346912 0.000000 5 C 2.468572 2.874452 2.437466 1.457526 0.000000 6 C 1.472599 2.526172 2.831557 2.437466 1.346912 7 C 1.346194 2.493663 3.785259 4.219853 3.672997 8 C 2.493662 1.346193 2.437815 3.673001 4.219856 9 H 3.498954 2.187612 1.090442 2.129643 3.440978 10 H 3.962376 3.470095 2.134057 1.089374 2.184260 11 H 3.470093 3.962380 3.393728 2.184261 1.089374 12 H 2.187612 3.498955 3.921796 3.440977 2.129643 13 H 2.135555 3.490192 4.660781 4.868760 4.029814 14 H 3.490189 2.135551 2.686946 4.029813 4.868757 15 O 3.368509 3.368519 4.024480 4.566954 4.566884 16 O 3.928282 3.928503 5.173229 6.088224 6.088051 17 S 2.961898 2.962042 4.051227 4.843471 4.843342 18 H 2.807968 2.157090 3.455413 4.610484 4.941894 19 H 2.157091 2.807967 4.253228 4.941882 4.610476 6 7 8 9 10 6 C 0.000000 7 C 2.437813 0.000000 8 C 3.785257 2.961354 0.000000 9 H 3.921796 4.665082 2.630785 0.000000 10 H 3.393728 5.306889 4.569543 2.492305 0.000000 11 H 2.134057 4.569539 5.306892 4.305403 2.459139 12 H 1.090441 2.630782 4.665077 5.011879 4.305403 13 H 2.686947 1.081972 4.042107 5.613458 5.927122 14 H 4.660773 4.042111 1.081972 2.416638 4.747115 15 O 4.024352 3.555890 3.555788 4.504101 5.379559 16 O 5.172847 3.347764 3.348193 5.551840 7.063127 17 S 4.050947 2.778463 2.778659 4.528889 5.792929 18 H 4.253235 2.757304 1.082001 3.708726 5.565500 19 H 3.455411 1.082003 2.757314 4.963907 6.026265 11 12 13 14 15 11 H 0.000000 12 H 2.492305 0.000000 13 H 4.747115 2.416636 0.000000 14 H 5.927118 5.613448 5.121975 0.000000 15 O 5.379441 4.503882 4.077593 4.077513 0.000000 16 O 7.062865 5.551199 3.916477 3.917172 2.646618 17 S 5.792736 4.528434 3.439043 3.439382 1.405130 18 H 6.026280 4.963912 3.787718 1.794994 3.780476 19 H 5.565492 3.708728 1.794995 3.787734 3.780695 16 17 18 19 16 O 0.000000 17 S 1.408229 0.000000 18 H 2.775822 2.653877 0.000000 19 H 2.775597 2.653884 2.171987 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7952880 0.6632660 0.6344499 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0496376041 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000375 0.000000 -0.000603 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.698690518954E-02 A.U. after 12 cycles NFock= 11 Conv=0.47D-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=1.48D-02 Max=2.47D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.32D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.14D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.51D-07 Max=1.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=4.28D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.48D-09 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=1.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000678547 -0.000031773 -0.000983923 2 6 -0.000678323 0.000031592 -0.000983696 3 6 -0.000267857 0.000005436 -0.000169987 4 6 0.000074038 0.000006382 0.000508347 5 6 0.000073987 -0.000006286 0.000508394 6 6 -0.000268097 -0.000005463 -0.000170104 7 6 -0.001557785 0.000067874 -0.002598912 8 6 -0.001556939 -0.000067918 -0.002598277 9 1 -0.000017577 -0.000000276 -0.000007970 10 1 0.000035560 -0.000001659 0.000093407 11 1 0.000035562 0.000001679 0.000093427 12 1 -0.000017607 0.000000275 -0.000007978 13 1 -0.000173821 0.000022316 -0.000344651 14 1 -0.000173693 -0.000022281 -0.000344556 15 8 0.001491706 -0.000000859 0.002094179 16 8 0.000569529 0.000000297 0.000678027 17 16 0.003340170 0.000000686 0.004554143 18 1 -0.000115130 -0.000045643 -0.000159938 19 1 -0.000115174 0.000045622 -0.000159933 ------------------------------------------------------------------- Cartesian Forces: Max 0.004554143 RMS 0.001039959 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.003476418 at pt 47 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 = 0.24417 NET REACTION COORDINATE UP TO THIS POINT = 3.66270 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.715237 -0.743896 -0.709758 2 6 0 -0.715412 0.744135 -0.709566 3 6 0 -1.862173 1.415741 -0.074940 4 6 0 -2.895510 0.728519 0.448519 5 6 0 -2.895294 -0.729101 0.448411 6 6 0 -1.861770 -1.415939 -0.075183 7 6 0 0.280379 -1.479850 -1.237551 8 6 0 0.280095 1.480458 -1.237049 9 1 0 -1.839965 2.505881 -0.063484 10 1 0 -3.752904 1.229074 0.896883 11 1 0 -3.752525 -1.229978 0.896727 12 1 0 -1.839240 -2.506073 -0.063894 13 1 0 0.300002 -2.560441 -1.189692 14 1 0 0.299457 2.561041 -1.188902 15 8 0 1.406731 0.000020 1.822147 16 8 0 3.115952 -0.000076 -0.200856 17 16 0 1.898891 -0.000011 0.506515 18 1 0 1.109104 1.082841 -1.807292 19 1 0 1.109220 -1.081887 -1.807803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488031 0.000000 3 C 2.526359 1.472707 0.000000 4 C 2.874579 2.468650 1.346874 0.000000 5 C 2.468648 2.874582 2.437537 1.457620 0.000000 6 C 1.472707 2.526361 2.831681 2.437537 1.346874 7 C 1.345900 2.493287 3.785056 4.219716 3.673009 8 C 2.493286 1.345899 2.438031 3.673012 4.219719 9 H 3.499104 2.187644 1.090426 2.129633 3.441056 10 H 3.962490 3.470187 2.134045 1.089362 2.184279 11 H 3.470186 3.962494 3.393729 2.184279 1.089362 12 H 2.187645 3.499105 3.921897 3.441056 2.129633 13 H 2.135622 3.490245 4.661298 4.869527 4.030770 14 H 3.490242 2.135619 2.687985 4.030769 4.869524 15 O 3.386252 3.386262 4.035956 4.574587 4.574515 16 O 3.935767 3.935986 5.177077 6.090174 6.090001 17 S 2.977642 2.977782 4.060548 4.849784 4.849655 18 H 2.805311 2.156057 3.455482 4.609898 4.940297 19 H 2.156057 2.805310 4.250898 4.940286 4.609891 6 7 8 9 10 6 C 0.000000 7 C 2.438029 0.000000 8 C 3.785054 2.960309 0.000000 9 H 3.921898 4.664798 2.631235 0.000000 10 H 3.393729 5.306737 4.569676 2.492363 0.000000 11 H 2.134045 4.569672 5.306740 4.305407 2.459052 12 H 1.090425 2.631233 4.664794 5.011954 4.305407 13 H 2.687987 1.081828 4.041226 5.613859 5.927923 14 H 4.661292 4.041229 1.081828 2.418002 4.748290 15 O 4.035827 3.580564 3.580459 4.513975 5.384098 16 O 5.176696 3.362283 3.362702 5.555160 7.063782 17 S 4.060270 2.802012 2.802196 4.536897 5.797053 18 H 4.250905 2.752958 1.081912 3.709840 5.565345 19 H 3.455480 1.081914 2.752966 4.961090 6.024626 11 12 13 14 15 11 H 0.000000 12 H 2.492364 0.000000 13 H 4.748290 2.418001 0.000000 14 H 5.927920 5.613850 5.121482 0.000000 15 O 5.383978 4.513754 4.105117 4.105034 0.000000 16 O 7.063521 5.554521 3.932283 3.932963 2.648392 17 S 5.796860 4.536445 3.462566 3.462891 1.404674 18 H 6.024640 4.961096 3.782800 1.795275 3.799198 19 H 5.565337 3.709843 1.795276 3.782814 3.799417 16 17 18 19 16 O 0.000000 17 S 1.407697 0.000000 18 H 2.789405 2.673954 0.000000 19 H 2.789188 2.673967 2.164728 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7829375 0.6602070 0.6332677 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7412233644 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000360 0.000000 -0.000589 Rot= 1.000000 0.000000 -0.000087 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.743413342951E-02 A.U. after 12 cycles NFock= 11 Conv=0.44D-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=1.48D-02 Max=2.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.27D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.07D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.49D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=4.15D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.27D-09 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.79D-09 Max=1.66D-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 -0.000675745 -0.000024916 -0.000976813 2 6 -0.000675558 0.000024801 -0.000976636 3 6 -0.000269832 0.000006248 -0.000204849 4 6 0.000096596 0.000006934 0.000506278 5 6 0.000096550 -0.000006853 0.000506282 6 6 -0.000270037 -0.000006252 -0.000204991 7 6 -0.001387844 0.000107371 -0.002326064 8 6 -0.001387158 -0.000107373 -0.002325626 9 1 -0.000019602 -0.000000037 -0.000015128 10 1 0.000038444 -0.000001824 0.000093021 11 1 0.000038444 0.000001839 0.000093031 12 1 -0.000019628 0.000000037 -0.000015143 13 1 -0.000146454 0.000022705 -0.000296796 14 1 -0.000146349 -0.000022674 -0.000296728 15 8 0.001536873 -0.000000794 0.001979097 16 8 0.000535907 0.000000280 0.000718611 17 16 0.002871059 0.000000523 0.004048531 18 1 -0.000107815 -0.000044588 -0.000153043 19 1 -0.000107852 0.000044571 -0.000153034 ------------------------------------------------------------------- Cartesian Forces: Max 0.004048531 RMS 0.000939461 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 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 = 0.003151212 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 = 0.24418 NET REACTION COORDINATE UP TO THIS POINT = 3.90687 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719594 -0.743955 -0.715992 2 6 0 -0.719768 0.744193 -0.715799 3 6 0 -1.863930 1.415818 -0.076347 4 6 0 -2.894834 0.728562 0.451777 5 6 0 -2.894618 -0.729144 0.451669 6 6 0 -1.863528 -1.416016 -0.076591 7 6 0 0.271950 -1.479115 -1.251854 8 6 0 0.271670 1.479723 -1.251350 9 1 0 -1.841567 2.505938 -0.064883 10 1 0 -3.750158 1.229030 0.904149 11 1 0 -3.749780 -1.229932 0.903994 12 1 0 -1.840844 -2.506131 -0.065294 13 1 0 0.289763 -2.559882 -1.210850 14 1 0 0.289225 2.560483 -1.210055 15 8 0 1.414253 0.000016 1.831445 16 8 0 3.118508 -0.000074 -0.197336 17 16 0 1.905315 -0.000010 0.515786 18 1 0 1.101403 1.079122 -1.818307 19 1 0 1.101517 -1.078170 -1.818816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488148 0.000000 3 C 2.526513 1.472782 0.000000 4 C 2.874658 2.468682 1.346848 0.000000 5 C 2.468680 2.874661 2.437618 1.457706 0.000000 6 C 1.472781 2.526515 2.831835 2.437618 1.346848 7 C 1.345648 2.492781 3.784764 4.219564 3.673092 8 C 2.492781 1.345648 2.438340 3.673096 4.219567 9 H 3.499224 2.187663 1.090409 2.129642 3.441147 10 H 3.962555 3.470240 2.134038 1.089353 2.184292 11 H 3.470238 3.962559 3.393744 2.184292 1.089353 12 H 2.187664 3.499225 3.922033 3.441147 2.129642 13 H 2.135715 3.490149 4.661725 4.870302 4.031855 14 H 3.490146 2.135712 2.689168 4.031854 4.870300 15 O 3.405324 3.405333 4.048536 4.582847 4.582775 16 O 3.943779 3.943995 5.181127 6.092006 6.091833 17 S 2.993473 2.993610 4.069693 4.855548 4.855420 18 H 2.802631 2.155079 3.455574 4.609347 4.938705 19 H 2.155079 2.802629 4.248535 4.938693 4.609340 6 7 8 9 10 6 C 0.000000 7 C 2.438338 0.000000 8 C 3.784764 2.958839 0.000000 9 H 3.922033 4.664387 2.631842 0.000000 10 H 3.393744 5.306577 4.569915 2.492435 0.000000 11 H 2.134039 4.569911 5.306581 4.305430 2.458963 12 H 1.090409 2.631841 4.664384 5.012069 4.305430 13 H 2.689170 1.081691 4.039849 5.614119 5.928747 14 H 4.661720 4.039851 1.081691 2.419642 4.749657 15 O 4.048406 3.605471 3.605364 4.525048 5.389016 16 O 5.180748 3.376753 3.377163 5.558776 7.064173 17 S 4.069418 2.824922 2.825098 4.544896 5.800495 18 H 4.248542 2.748352 1.081840 3.710980 5.565239 19 H 3.455572 1.081843 2.748360 4.958211 6.022994 11 12 13 14 15 11 H 0.000000 12 H 2.492436 0.000000 13 H 4.749656 2.419643 0.000000 14 H 5.928744 5.614111 5.120365 0.000000 15 O 5.388893 4.524825 4.131962 4.131876 0.000000 16 O 7.063912 5.558140 3.947356 3.948024 2.649611 17 S 5.800303 4.544447 3.484856 3.485169 1.404315 18 H 6.023009 4.958217 3.777580 1.795559 3.818773 19 H 5.565232 3.710983 1.795561 3.777592 3.818991 16 17 18 19 16 O 0.000000 17 S 1.407260 0.000000 18 H 2.803734 2.694215 0.000000 19 H 2.803523 2.694233 2.157292 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7707001 0.6571357 0.6320886 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4325255079 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000347 0.000000 -0.000573 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784124303709E-02 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.50D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.59D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.01D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.48D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.10D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.12D-09 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.74D-09 Max=1.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000661850 -0.000019674 -0.000957319 2 6 -0.000661695 0.000019612 -0.000957178 3 6 -0.000270052 0.000005269 -0.000233405 4 6 0.000115885 0.000007707 0.000497822 5 6 0.000115840 -0.000007637 0.000497791 6 6 -0.000270232 -0.000005255 -0.000233565 7 6 -0.001240662 0.000121554 -0.002079558 8 6 -0.001240116 -0.000121530 -0.002079276 9 1 -0.000021481 0.000000035 -0.000021341 10 1 0.000040787 -0.000001975 0.000091372 11 1 0.000040787 0.000001987 0.000091374 12 1 -0.000021504 -0.000000033 -0.000021361 13 1 -0.000124827 0.000021232 -0.000255623 14 1 -0.000124743 -0.000021204 -0.000255578 15 8 0.001557132 -0.000000736 0.001864592 16 8 0.000502735 0.000000261 0.000738410 17 16 0.002464274 0.000000400 0.003601670 18 1 -0.000100124 -0.000041081 -0.000144419 19 1 -0.000100153 0.000041069 -0.000144408 ------------------------------------------------------------------- Cartesian Forces: Max 0.003601670 RMS 0.000850545 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002897128 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 = 0.24418 NET REACTION COORDINATE UP TO THIS POINT = 4.15105 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724225 -0.743998 -0.722657 2 6 0 -0.724397 0.744236 -0.722463 3 6 0 -1.865828 1.415903 -0.078074 4 6 0 -2.893986 0.728600 0.455272 5 6 0 -2.893771 -0.729182 0.455164 6 6 0 -1.865428 -1.416100 -0.078319 7 6 0 0.263674 -1.478275 -1.265871 8 6 0 0.263397 1.478883 -1.265365 9 1 0 -1.843456 2.506009 -0.066892 10 1 0 -3.747051 1.228987 0.911961 11 1 0 -3.746673 -1.229889 0.911806 12 1 0 -1.842734 -2.506201 -0.067305 13 1 0 0.280123 -2.559144 -1.230852 14 1 0 0.279591 2.559747 -1.230053 15 8 0 1.422541 0.000012 1.841037 16 8 0 3.121122 -0.000073 -0.193418 17 16 0 1.911364 -0.000009 0.524833 18 1 0 1.093540 1.075480 -1.829618 19 1 0 1.093651 -1.074529 -1.830126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488233 0.000000 3 C 2.526641 1.472833 0.000000 4 C 2.874704 2.468688 1.346830 0.000000 5 C 2.468686 2.874708 2.437703 1.457782 0.000000 6 C 1.472833 2.526643 2.832003 2.437702 1.346830 7 C 1.345433 2.492214 3.784429 4.219413 3.673222 8 C 2.492214 1.345432 2.438694 3.673226 4.219417 9 H 3.499321 2.187672 1.090393 2.129660 3.441244 10 H 3.962591 3.470269 2.134036 1.089345 2.184302 11 H 3.470267 3.962595 3.393767 2.184303 1.089345 12 H 2.187673 3.499321 3.922187 3.441244 2.129660 13 H 2.135822 3.489963 4.662081 4.871062 4.032990 14 H 3.489961 2.135819 2.690401 4.032990 4.871061 15 O 3.425591 3.425601 4.062155 4.591687 4.591613 16 O 3.952241 3.952455 5.185361 6.093709 6.093537 17 S 3.009331 3.009466 4.078662 4.860771 4.860644 18 H 2.800023 2.154161 3.455670 4.608841 4.937173 19 H 2.154162 2.800022 4.246228 4.937162 4.608834 6 7 8 9 10 6 C 0.000000 7 C 2.438692 0.000000 8 C 3.784429 2.957158 0.000000 9 H 3.922187 4.663911 2.632519 0.000000 10 H 3.393767 5.306425 4.570219 2.492512 0.000000 11 H 2.134036 4.570215 5.306429 4.305464 2.458876 12 H 1.090393 2.632518 4.663908 5.012210 4.305464 13 H 2.690403 1.081562 4.038210 5.614282 5.929563 14 H 4.662076 4.038212 1.081562 2.421396 4.751105 15 O 4.062024 3.630590 3.630483 4.537284 5.394279 16 O 5.184984 3.391201 3.391603 5.562687 7.064295 17 S 4.078389 2.847240 2.847407 4.552904 5.803272 18 H 4.246235 2.743748 1.081782 3.712083 5.565173 19 H 3.455669 1.081784 2.743755 4.955385 6.021431 11 12 13 14 15 11 H 0.000000 12 H 2.492512 0.000000 13 H 4.751104 2.421397 0.000000 14 H 5.929562 5.614275 5.118892 0.000000 15 O 5.394154 4.537058 4.158233 4.158145 0.000000 16 O 7.064034 5.562055 3.961867 3.962523 2.650318 17 S 5.803080 4.552459 3.506073 3.506375 1.404044 18 H 6.021445 4.955391 3.772355 1.795840 3.839086 19 H 5.565166 3.712086 1.795840 3.772366 3.839303 16 17 18 19 16 O 0.000000 17 S 1.406912 0.000000 18 H 2.818697 2.714582 0.000000 19 H 2.818493 2.714605 2.150009 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7585670 0.6540633 0.6309085 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1235616717 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000336 0.000000 -0.000556 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.821270403441E-02 A.U. after 12 cycles NFock= 11 Conv=0.41D-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=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.94D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.46D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.07D-08 Max=4.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.05D-09 Max=9.81D-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 -0.000639790 -0.000015654 -0.000927530 2 6 -0.000639664 0.000015629 -0.000927426 3 6 -0.000268089 0.000003087 -0.000254206 4 6 0.000131078 0.000008615 0.000482925 5 6 0.000131033 -0.000008552 0.000482864 6 6 -0.000268252 -0.000003058 -0.000254377 7 6 -0.001113900 0.000119517 -0.001859948 8 6 -0.001113472 -0.000119477 -0.001859782 9 1 -0.000023007 -0.000000048 -0.000026260 10 1 0.000042465 -0.000002107 0.000088506 11 1 0.000042462 0.000002117 0.000088502 12 1 -0.000023028 0.000000051 -0.000026283 13 1 -0.000107829 0.000018766 -0.000220621 14 1 -0.000107762 -0.000018743 -0.000220592 15 8 0.001555332 -0.000000685 0.001751821 16 8 0.000469253 0.000000245 0.000739637 17 16 0.002118209 0.000000307 0.003212914 18 1 -0.000092508 -0.000036229 -0.000135078 19 1 -0.000092530 0.000036220 -0.000135065 ------------------------------------------------------------------- Cartesian Forces: Max 0.003212914 RMS 0.000772384 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000056 at pt 45 Maximum DWI gradient std dev = 0.002743414 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 = 0.24419 NET REACTION COORDINATE UP TO THIS POINT = 4.39524 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729077 -0.744029 -0.729688 2 6 0 -0.729248 0.744267 -0.729493 3 6 0 -1.867857 1.415987 -0.080104 4 6 0 -2.892977 0.728634 0.458963 5 6 0 -2.892762 -0.729215 0.458854 6 6 0 -1.867458 -1.416185 -0.080350 7 6 0 0.255529 -1.477412 -1.279587 8 6 0 0.255255 1.478020 -1.279080 9 1 0 -1.845623 2.506087 -0.069482 10 1 0 -3.743611 1.228947 0.920230 11 1 0 -3.743234 -1.229848 0.920074 12 1 0 -1.844904 -2.506280 -0.069897 13 1 0 0.270944 -2.558333 -1.249764 14 1 0 0.270417 2.558937 -1.248964 15 8 0 1.431529 0.000009 1.850886 16 8 0 3.123774 -0.000072 -0.189172 17 16 0 1.917062 -0.000009 0.533668 18 1 0 1.085571 1.072035 -1.841127 19 1 0 1.085681 -1.071084 -1.841634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488297 0.000000 3 C 2.526747 1.472869 0.000000 4 C 2.874733 2.468682 1.346817 0.000000 5 C 2.468681 2.874737 2.437785 1.457849 0.000000 6 C 1.472869 2.526749 2.832172 2.437785 1.346817 7 C 1.345246 2.491636 3.784083 4.219275 3.673379 8 C 2.491635 1.345246 2.439057 3.673382 4.219279 9 H 3.499401 2.187674 1.090379 2.129681 3.441340 10 H 3.962611 3.470286 2.134035 1.089339 2.184310 11 H 3.470285 3.962614 3.393794 2.184310 1.089339 12 H 2.187674 3.499401 3.922347 3.441339 2.129681 13 H 2.135935 3.489733 4.662381 4.871786 4.034115 14 H 3.489731 2.135932 2.691614 4.034115 4.871785 15 O 3.446908 3.446917 4.076722 4.601054 4.600979 16 O 3.961072 3.961284 5.189749 6.095275 6.095104 17 S 3.025175 3.025307 4.087465 4.865488 4.865362 18 H 2.797559 2.153307 3.455756 4.608382 4.935742 19 H 2.153307 2.797557 4.244043 4.935732 4.608375 6 7 8 9 10 6 C 0.000000 7 C 2.439055 0.000000 8 C 3.784083 2.955432 0.000000 9 H 3.922348 4.663417 2.633199 0.000000 10 H 3.393794 5.306288 4.570551 2.492584 0.000000 11 H 2.134035 4.570547 5.306293 4.305503 2.458795 12 H 1.090378 2.633199 4.663415 5.012367 4.305504 13 H 2.691616 1.081442 4.036490 5.614381 5.930347 14 H 4.662377 4.036492 1.081442 2.423138 4.752547 15 O 4.076591 3.655901 3.655794 4.550601 5.399860 16 O 5.189375 3.405638 3.406032 5.566872 7.064152 17 S 4.087195 2.869025 2.869186 4.560933 5.805428 18 H 4.244049 2.739339 1.081733 3.713103 5.565135 19 H 3.455755 1.081735 2.739344 4.952698 6.019975 11 12 13 14 15 11 H 0.000000 12 H 2.492585 0.000000 13 H 4.752546 2.423140 0.000000 14 H 5.930347 5.614374 5.117270 0.000000 15 O 5.399734 4.550374 4.184029 4.183941 0.000000 16 O 7.063892 5.566243 3.975952 3.976597 2.650571 17 S 5.805236 4.560490 3.526380 3.526672 1.403854 18 H 6.019988 4.952704 3.767346 1.796110 3.860038 19 H 5.565128 3.713106 1.796111 3.767355 3.860253 16 17 18 19 16 O 0.000000 17 S 1.406645 0.000000 18 H 2.834191 2.735015 0.000000 19 H 2.833994 2.735042 2.143119 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7465366 0.6509980 0.6297238 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8144752784 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000328 0.000000 -0.000540 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.855251627996E-02 A.U. after 12 cycles NFock= 11 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=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.55D-05 Max=9.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.18D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.86D-07 Max=6.42D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.45D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.04D-08 Max=3.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.98D-09 Max=9.39D-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 -0.000612214 -0.000012574 -0.000889707 2 6 -0.000612112 0.000012575 -0.000889628 3 6 -0.000263714 0.000000311 -0.000266730 4 6 0.000141702 0.000009549 0.000462059 5 6 0.000141658 -0.000009489 0.000461977 6 6 -0.000263864 -0.000000273 -0.000266907 7 6 -0.001004976 0.000108600 -0.001666520 8 6 -0.001004646 -0.000108552 -0.001666443 9 1 -0.000024040 -0.000000249 -0.000029709 10 1 0.000043403 -0.000002216 0.000084565 11 1 0.000043399 0.000002224 0.000084556 12 1 -0.000024061 0.000000253 -0.000029735 13 1 -0.000094413 0.000015950 -0.000191146 14 1 -0.000094362 -0.000015930 -0.000191130 15 8 0.001534770 -0.000000640 0.001641907 16 8 0.000435069 0.000000225 0.000724925 17 16 0.001829002 0.000000243 0.002879128 18 1 -0.000085293 -0.000030941 -0.000125739 19 1 -0.000085309 0.000030935 -0.000125723 ------------------------------------------------------------------- Cartesian Forces: Max 0.002879128 RMS 0.000703875 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002711998 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 = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 4.63944 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734104 -0.744053 -0.737017 2 6 0 -0.734275 0.744291 -0.736822 3 6 0 -1.870000 1.416067 -0.082400 4 6 0 -2.891824 0.728664 0.462798 5 6 0 -2.891610 -0.729244 0.462689 6 6 0 -1.869601 -1.416264 -0.082649 7 6 0 0.247492 -1.476581 -1.293005 8 6 0 0.247221 1.477190 -1.292498 9 1 0 -1.848045 2.506168 -0.072586 10 1 0 -3.739881 1.228910 0.928849 11 1 0 -3.739504 -1.229811 0.928691 12 1 0 -1.847327 -2.506360 -0.073004 13 1 0 0.262113 -2.557517 -1.267681 14 1 0 0.261591 2.558123 -1.266879 15 8 0 1.441143 0.000005 1.860956 16 8 0 3.126438 -0.000070 -0.184673 17 16 0 1.922451 -0.000008 0.542316 18 1 0 1.077530 1.068859 -1.852771 19 1 0 1.077638 -1.067909 -1.853275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488344 0.000000 3 C 2.526836 1.472895 0.000000 4 C 2.874754 2.468674 1.346808 0.000000 5 C 2.468673 2.874757 2.437862 1.457909 0.000000 6 C 1.472895 2.526838 2.832332 2.437862 1.346808 7 C 1.345084 2.491080 3.783748 4.219154 3.673545 8 C 2.491080 1.345084 2.439404 3.673548 4.219157 9 H 3.499467 2.187670 1.090366 2.129702 3.441430 10 H 3.962624 3.470300 2.134036 1.089334 2.184317 11 H 3.470299 3.962627 3.393821 2.184317 1.089334 12 H 2.187671 3.499467 3.922504 3.441430 2.129702 13 H 2.136049 3.489490 4.662635 4.872460 4.035187 14 H 3.489488 2.136047 2.692760 4.035187 4.872460 15 O 3.469119 3.469129 4.092130 4.610899 4.610824 16 O 3.970186 3.970396 5.194256 6.096700 6.096529 17 S 3.040983 3.041113 4.096122 4.869757 4.869631 18 H 2.795277 2.152516 3.455821 4.607968 4.934430 19 H 2.152516 2.795275 4.242016 4.934420 4.607962 6 7 8 9 10 6 C 0.000000 7 C 2.439403 0.000000 8 C 3.783748 2.953771 0.000000 9 H 3.922504 4.662937 2.633841 0.000000 10 H 3.393821 5.306172 4.570886 2.492650 0.000000 11 H 2.134036 4.570883 5.306176 4.305544 2.458721 12 H 1.090365 2.633840 4.662935 5.012527 4.305544 13 H 2.692762 1.081332 4.034811 5.614439 5.931082 14 H 4.662632 4.034813 1.081332 2.424788 4.753925 15 O 4.091997 3.681382 3.681276 4.564887 5.405741 16 O 5.193883 3.420061 3.420448 5.571290 7.063757 17 S 4.095854 2.890356 2.890510 4.568989 5.807034 18 H 4.242022 2.735245 1.081691 3.714014 5.565112 19 H 3.455820 1.081692 2.735250 4.950202 6.018644 11 12 13 14 15 11 H 0.000000 12 H 2.492650 0.000000 13 H 4.753924 2.424791 0.000000 14 H 5.931082 5.614433 5.115640 0.000000 15 O 5.405614 4.564658 4.209441 4.209354 0.000000 16 O 7.063498 5.570664 3.989711 3.990348 2.650437 17 S 5.806843 4.568549 3.545936 3.546220 1.403734 18 H 6.018657 4.950207 3.762690 1.796367 3.881550 19 H 5.565106 3.714018 1.796368 3.762698 3.881763 16 17 18 19 16 O 0.000000 17 S 1.406449 0.000000 18 H 2.850120 2.755505 0.000000 19 H 2.849928 2.755535 2.136767 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7346120 0.6479451 0.6285315 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5054842099 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000321 0.000000 -0.000525 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.886418545673E-02 A.U. after 12 cycles NFock= 11 Conv=0.38D-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=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.52D-05 Max=9.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.79D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.43D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.00D-08 Max=3.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.90D-09 Max=8.98D-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 -0.000581274 -0.000010241 -0.000846069 2 6 -0.000581189 0.000010262 -0.000846009 3 6 -0.000256927 -0.000002558 -0.000271322 4 6 0.000147682 0.000010423 0.000436148 5 6 0.000147637 -0.000010366 0.000436051 6 6 -0.000257069 0.000002601 -0.000271503 7 6 -0.000911397 0.000094043 -0.001497617 8 6 -0.000911151 -0.000093991 -0.001497610 9 1 -0.000024522 -0.000000520 -0.000031691 10 1 0.000043582 -0.000002300 0.000079753 11 1 0.000043575 0.000002307 0.000079739 12 1 -0.000024542 0.000000525 -0.000031718 13 1 -0.000083710 0.000013201 -0.000166504 14 1 -0.000083670 -0.000013186 -0.000166498 15 8 0.001498983 -0.000000600 0.001535904 16 8 0.000400124 0.000000209 0.000697181 17 16 0.001591256 0.000000194 0.002595453 18 1 -0.000078688 -0.000025836 -0.000116851 19 1 -0.000078699 0.000025832 -0.000116835 ------------------------------------------------------------------- Cartesian Forces: Max 0.002595453 RMS 0.000643816 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 45 Maximum DWI gradient std dev = 0.002805063 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 = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 4.88365 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739267 -0.744071 -0.744577 2 6 0 -0.739437 0.744309 -0.744381 3 6 0 -1.872236 1.416140 -0.084920 4 6 0 -2.890554 0.728690 0.466723 5 6 0 -2.890340 -0.729270 0.466612 6 6 0 -1.871839 -1.416337 -0.085170 7 6 0 0.239540 -1.475814 -1.306145 8 6 0 0.239270 1.476424 -1.305638 9 1 0 -1.850684 2.506246 -0.076114 10 1 0 -3.735913 1.228878 0.937702 11 1 0 -3.735536 -1.229778 0.937543 12 1 0 -1.849968 -2.506438 -0.076535 13 1 0 0.253537 -2.556742 -1.284713 14 1 0 0.253018 2.557349 -1.283911 15 8 0 1.451303 0.000001 1.871211 16 8 0 3.129087 -0.000069 -0.180005 17 16 0 1.927579 -0.000007 0.550813 18 1 0 1.069428 1.065982 -1.864518 19 1 0 1.069536 -1.065032 -1.865020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488380 0.000000 3 C 2.526911 1.472915 0.000000 4 C 2.874771 2.468668 1.346799 0.000000 5 C 2.468666 2.874774 2.437931 1.457961 0.000000 6 C 1.472915 2.526912 2.832477 2.437931 1.346799 7 C 1.344942 2.490566 3.783436 4.219050 3.673710 8 C 2.490566 1.344942 2.439722 3.673713 4.219054 9 H 3.499522 2.187664 1.090355 2.129720 3.441512 10 H 3.962635 3.470314 2.134037 1.089330 2.184322 11 H 3.470312 3.962638 3.393847 2.184322 1.089330 12 H 2.187664 3.499522 3.922650 3.441511 2.129720 13 H 2.136161 3.489254 4.662854 4.873079 4.036181 14 H 3.489252 2.136158 2.693816 4.036181 4.873079 15 O 3.492075 3.492085 4.108261 4.621179 4.621103 16 O 3.979502 3.979710 5.198838 6.097985 6.097815 17 S 3.056752 3.056879 4.104659 4.873652 4.873526 18 H 2.793195 2.151784 3.455860 4.607593 4.933241 19 H 2.151784 2.793193 4.240164 4.933232 4.607587 6 7 8 9 10 6 C 0.000000 7 C 2.439721 0.000000 8 C 3.783436 2.952237 0.000000 9 H 3.922651 4.662490 2.634421 0.000000 10 H 3.393847 5.306075 4.571207 2.492705 0.000000 11 H 2.134037 4.571203 5.306079 4.305583 2.458656 12 H 1.090354 2.634420 4.662488 5.012684 4.305583 13 H 2.693817 1.081231 4.033245 5.614473 5.931758 14 H 4.662851 4.033246 1.081231 2.426304 4.755204 15 O 4.108127 3.707019 3.706915 4.580006 5.411911 16 O 5.198467 3.434457 3.434839 5.575888 7.063129 17 S 4.104393 2.911319 2.911468 4.577075 5.808182 18 H 4.240170 2.731523 1.081653 3.714809 5.565094 19 H 3.455860 1.081654 2.731528 4.947918 6.017442 11 12 13 14 15 11 H 0.000000 12 H 2.492706 0.000000 13 H 4.755204 2.426306 0.000000 14 H 5.931758 5.614467 5.114090 0.000000 15 O 5.411783 4.579775 4.234552 4.234467 0.000000 16 O 7.062871 5.575265 4.003216 4.003843 2.649990 17 S 5.807992 4.576639 3.564893 3.565170 1.403671 18 H 6.017453 4.947923 3.758454 1.796609 3.903565 19 H 5.565089 3.714813 1.796610 3.758461 3.903776 16 17 18 19 16 O 0.000000 17 S 1.406312 0.000000 18 H 2.866399 2.776073 0.000000 19 H 2.866212 2.776106 2.131014 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7227986 0.6449070 0.6273288 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1968176005 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000316 0.000000 -0.000512 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.915074919817E-02 A.U. after 12 cycles NFock= 11 Conv=0.36D-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=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=9.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.10D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.71D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.42D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.97D-08 Max=3.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=8.57D-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 -0.000548636 -0.000008505 -0.000798676 2 6 -0.000548568 0.000008537 -0.000798636 3 6 -0.000247928 -0.000005177 -0.000269015 4 6 0.000149270 0.000011140 0.000406418 5 6 0.000149222 -0.000011083 0.000406307 6 6 -0.000248062 0.000005224 -0.000269194 7 6 -0.000830913 0.000079086 -0.001350968 8 6 -0.000830732 -0.000079032 -0.001351010 9 1 -0.000024461 -0.000000809 -0.000032353 10 1 0.000043038 -0.000002355 0.000074312 11 1 0.000043029 0.000002361 0.000074297 12 1 -0.000024481 0.000000814 -0.000032380 13 1 -0.000075050 0.000010751 -0.000146001 14 1 -0.000075019 -0.000010737 -0.000146001 15 8 0.001451556 -0.000000563 0.001434777 16 8 0.000364682 0.000000193 0.000659397 17 16 0.001398635 0.000000160 0.002356029 18 1 -0.000072788 -0.000021262 -0.000108661 19 1 -0.000072794 0.000021259 -0.000108642 ------------------------------------------------------------------- Cartesian Forces: Max 0.002356029 RMS 0.000591042 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000050 at pt 45 Maximum DWI gradient std dev = 0.002998094 at pt 72 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 = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 5.12787 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.744530 -0.744085 -0.752303 2 6 0 -0.744700 0.744323 -0.752107 3 6 0 -1.874545 1.416205 -0.087613 4 6 0 -2.889194 0.728713 0.470680 5 6 0 -2.888981 -0.729293 0.470569 6 6 0 -1.874149 -1.416401 -0.087865 7 6 0 0.231649 -1.475124 -1.319037 8 6 0 0.231381 1.475734 -1.318530 9 1 0 -1.853495 2.506320 -0.079962 10 1 0 -3.731765 1.228850 0.946674 11 1 0 -3.731389 -1.229749 0.946513 12 1 0 -1.852782 -2.506511 -0.080386 13 1 0 0.245144 -2.556027 -1.300980 14 1 0 0.244628 2.556636 -1.300179 15 8 0 1.461933 -0.000003 1.881624 16 8 0 3.131691 -0.000068 -0.175249 17 16 0 1.932506 -0.000007 0.559202 18 1 0 1.061263 1.063404 -1.876361 19 1 0 1.061370 -1.062455 -1.876860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488408 0.000000 3 C 2.526974 1.472931 0.000000 4 C 2.874788 2.468665 1.346792 0.000000 5 C 2.468664 2.874790 2.437992 1.458006 0.000000 6 C 1.472931 2.526975 2.832606 2.437992 1.346792 7 C 1.344816 2.490103 3.783152 4.218963 3.673864 8 C 2.490103 1.344816 2.440005 3.673867 4.218966 9 H 3.499568 2.187655 1.090345 2.129733 3.441584 10 H 3.962646 3.470328 2.134038 1.089326 2.184327 11 H 3.470328 3.962649 3.393870 2.184327 1.089326 12 H 2.187656 3.499568 3.922782 3.441584 2.129733 13 H 2.136267 3.489035 4.663043 4.873641 4.037088 14 H 3.489034 2.136265 2.694771 4.037088 4.873640 15 O 3.515638 3.515650 4.125000 4.631857 4.631780 16 O 3.988940 3.989147 5.203452 6.099131 6.098962 17 S 3.072494 3.072620 4.113109 4.877259 4.877135 18 H 2.791310 2.151107 3.455873 4.607248 4.932167 19 H 2.151108 2.791309 4.238485 4.932158 4.607243 6 7 8 9 10 6 C 0.000000 7 C 2.440004 0.000000 8 C 3.783152 2.950858 0.000000 9 H 3.922783 4.662084 2.634932 0.000000 10 H 3.393870 5.305993 4.571502 2.492751 0.000000 11 H 2.134038 4.571498 5.305997 4.305618 2.458598 12 H 1.090345 2.634931 4.662082 5.012831 4.305618 13 H 2.694773 1.081138 4.031823 5.614493 5.932373 14 H 4.663040 4.031825 1.081138 2.427670 4.756371 15 O 4.124865 3.732802 3.732700 4.595817 5.418367 16 O 5.203083 3.448809 3.449186 5.580603 7.062292 17 S 4.112845 2.932007 2.932152 4.585194 5.808974 18 H 4.238490 2.728185 1.081618 3.715491 5.565071 19 H 3.455873 1.081619 2.728190 4.945850 6.016358 11 12 13 14 15 11 H 0.000000 12 H 2.492752 0.000000 13 H 4.756370 2.427672 0.000000 14 H 5.932372 5.614488 5.112663 0.000000 15 O 5.418238 4.595584 4.259437 4.259355 0.000000 16 O 7.062035 5.579984 4.016511 4.017130 2.649306 17 S 5.808785 4.584761 3.583394 3.583664 1.403652 18 H 6.016368 4.945854 3.754650 1.796836 3.926044 19 H 5.565067 3.715494 1.796837 3.754656 3.926252 16 17 18 19 16 O 0.000000 17 S 1.406223 0.000000 18 H 2.882954 2.796761 0.000000 19 H 2.882772 2.796796 2.125859 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7111019 0.6418833 0.6261131 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8886669500 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000314 0.000000 -0.000502 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.941483844502E-02 A.U. after 12 cycles NFock= 11 Conv=0.37D-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=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.44D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.64D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.40D-07 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.94D-08 Max=3.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.74D-09 Max=8.18D-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 -0.000515542 -0.000007244 -0.000749391 2 6 -0.000515486 0.000007284 -0.000749363 3 6 -0.000237087 -0.000007358 -0.000261233 4 6 0.000146980 0.000011628 0.000374222 5 6 0.000146932 -0.000011573 0.000374108 6 6 -0.000237217 0.000007406 -0.000261409 7 6 -0.000761550 0.000065431 -0.001223994 8 6 -0.000761420 -0.000065378 -0.001224073 9 1 -0.000023919 -0.000001074 -0.000031930 10 1 0.000041855 -0.000002378 0.000068499 11 1 0.000041845 0.000002384 0.000068482 12 1 -0.000023939 0.000001079 -0.000031957 13 1 -0.000067943 0.000008685 -0.000128968 14 1 -0.000067920 -0.000008674 -0.000128974 15 8 0.001396000 -0.000000530 0.001339337 16 8 0.000329224 0.000000178 0.000614567 17 16 0.001244403 0.000000136 0.002154573 18 1 -0.000067606 -0.000017354 -0.000101258 19 1 -0.000067609 0.000017352 -0.000101238 ------------------------------------------------------------------- Cartesian Forces: Max 0.002154573 RMS 0.000544520 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 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 45 Maximum DWI gradient std dev = 0.003249627 at pt 72 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 = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 5.37209 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.749868 -0.744095 -0.760139 2 6 0 -0.750037 0.744334 -0.759943 3 6 0 -1.876908 1.416260 -0.090432 4 6 0 -2.887776 0.728733 0.474617 5 6 0 -2.887563 -0.729312 0.474505 6 6 0 -1.876513 -1.416456 -0.090685 7 6 0 0.223796 -1.474514 -1.331714 8 6 0 0.223530 1.475125 -1.331208 9 1 0 -1.856430 2.506386 -0.084025 10 1 0 -3.727497 1.228824 0.955659 11 1 0 -3.727123 -1.229723 0.955496 12 1 0 -1.855719 -2.506577 -0.084453 13 1 0 0.236873 -2.555382 -1.316600 14 1 0 0.236360 2.555992 -1.315800 15 8 0 1.472963 -0.000008 1.892172 16 8 0 3.134224 -0.000066 -0.170481 17 16 0 1.937288 -0.000006 0.567528 18 1 0 1.053022 1.061107 -1.888307 19 1 0 1.053129 -1.060158 -1.888802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488429 0.000000 3 C 2.527027 1.472945 0.000000 4 C 2.874804 2.468666 1.346784 0.000000 5 C 2.468665 2.874807 2.438044 1.458046 0.000000 6 C 1.472945 2.527028 2.832717 2.438044 1.346784 7 C 1.344705 2.489691 3.782898 4.218888 3.674004 8 C 2.489690 1.344705 2.440252 3.674007 4.218891 9 H 3.499606 2.187647 1.090337 2.129743 3.441647 10 H 3.962657 3.470345 2.134038 1.089323 2.184330 11 H 3.470344 3.962660 3.393890 2.184330 1.089323 12 H 2.187647 3.499606 3.922899 3.441647 2.129743 13 H 2.136368 3.488838 4.663208 4.874147 4.037907 14 H 3.488836 2.136366 2.695629 4.037907 4.874147 15 O 3.539688 3.539701 4.142241 4.642905 4.642828 16 O 3.998430 3.998635 5.208054 6.100146 6.099977 17 S 3.088231 3.088354 4.121506 4.880669 4.880546 18 H 2.789611 2.150481 3.455861 4.606926 4.931195 19 H 2.150482 2.789609 4.236968 4.931188 4.606922 6 7 8 9 10 6 C 0.000000 7 C 2.440251 0.000000 8 C 3.782898 2.949638 0.000000 9 H 3.922899 4.661720 2.635375 0.000000 10 H 3.393890 5.305924 4.571766 2.492789 0.000000 11 H 2.134038 4.571763 5.305928 4.305648 2.458547 12 H 1.090337 2.635374 4.661719 5.012963 4.305649 13 H 2.695630 1.081053 4.030556 5.614505 5.932927 14 H 4.663205 4.030557 1.081053 2.428889 4.757422 15 O 4.142105 3.758726 3.758627 4.612181 5.425114 16 O 5.207688 3.463098 3.463469 5.585374 7.061273 17 S 4.121244 2.952515 2.952656 4.593345 5.809514 18 H 4.236973 2.725212 1.081585 3.716070 5.565037 19 H 3.455861 1.081587 2.725216 4.943985 6.015379 11 12 13 14 15 11 H 0.000000 12 H 2.492790 0.000000 13 H 4.757422 2.428891 0.000000 14 H 5.932926 5.614500 5.111374 0.000000 15 O 5.424984 4.611947 4.284165 4.284087 0.000000 16 O 7.061017 5.584759 4.029624 4.030236 2.648457 17 S 5.809326 4.592916 3.601568 3.601833 1.403666 18 H 6.015388 4.943989 3.751258 1.797048 3.948966 19 H 5.565033 3.716073 1.797049 3.751264 3.949170 16 17 18 19 16 O 0.000000 17 S 1.406170 0.000000 18 H 2.899727 2.817625 0.000000 19 H 2.899549 2.817661 2.121265 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6995264 0.6388721 0.6248816 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.5811647732 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000313 0.000000 -0.000495 Rot= 1.000000 0.000000 -0.000087 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.965875482569E-02 A.U. after 11 cycles NFock= 10 Conv=0.66D-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=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=9.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.56D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.39D-07 Max=1.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.90D-08 Max=3.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.66D-09 Max=7.99D-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 -0.000482904 -0.000006362 -0.000699822 2 6 -0.000482860 0.000006404 -0.000699803 3 6 -0.000224916 -0.000009034 -0.000249559 4 6 0.000141515 0.000011861 0.000340918 5 6 0.000141465 -0.000011804 0.000340797 6 6 -0.000225034 0.000009077 -0.000249722 7 6 -0.000701611 0.000053746 -0.001114077 8 6 -0.000701521 -0.000053694 -0.001114181 9 1 -0.000022993 -0.000001283 -0.000030696 10 1 0.000040146 -0.000002370 0.000062546 11 1 0.000040138 0.000002375 0.000062535 12 1 -0.000023012 0.000001289 -0.000030717 13 1 -0.000062034 0.000007005 -0.000114800 14 1 -0.000062019 -0.000006995 -0.000114811 15 8 0.001335601 -0.000000497 0.001250191 16 8 0.000294346 0.000000162 0.000565546 17 16 0.001121897 0.000000120 0.001984903 18 1 -0.000063100 -0.000014110 -0.000094631 19 1 -0.000063104 0.000014111 -0.000094617 ------------------------------------------------------------------- Cartesian Forces: Max 0.001984903 RMS 0.000503384 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 45 Maximum DWI gradient std dev = 0.003518322 at pt 72 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 5.61632 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.755255 -0.744103 -0.768034 2 6 0 -0.755424 0.744343 -0.767838 3 6 0 -1.879305 1.416308 -0.093330 4 6 0 -2.886330 0.728751 0.478487 5 6 0 -2.886118 -0.729329 0.478373 6 6 0 -1.878912 -1.416503 -0.093586 7 6 0 0.215961 -1.473979 -1.344212 8 6 0 0.215695 1.474591 -1.343708 9 1 0 -1.859444 2.506445 -0.088208 10 1 0 -3.723168 1.228802 0.964560 11 1 0 -3.722794 -1.229700 0.964395 12 1 0 -1.858736 -2.506635 -0.088639 13 1 0 0.228680 -2.554806 -1.331680 14 1 0 0.228169 2.555417 -1.330881 15 8 0 1.484332 -0.000012 1.902835 16 8 0 3.136661 -0.000065 -0.165768 17 16 0 1.941980 -0.000006 0.575831 18 1 0 1.044686 1.059064 -1.900370 19 1 0 1.044792 -1.058115 -1.900863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488446 0.000000 3 C 2.527071 1.472958 0.000000 4 C 2.874821 2.468669 1.346777 0.000000 5 C 2.468668 2.874823 2.438088 1.458081 0.000000 6 C 1.472958 2.527072 2.832811 2.438088 1.346777 7 C 1.344605 2.489327 3.782671 4.218822 3.674127 8 C 2.489327 1.344604 2.440465 3.674130 4.218825 9 H 3.499637 2.187638 1.090330 2.129749 3.441701 10 H 3.962669 3.470361 2.134038 1.089319 2.184333 11 H 3.470361 3.962671 3.393905 2.184333 1.089319 12 H 2.187639 3.499637 3.922999 3.441701 2.129749 13 H 2.136463 3.488662 4.663353 4.874602 4.038642 14 H 3.488661 2.136461 2.696396 4.038642 4.874602 15 O 3.564122 3.564136 4.159891 4.654305 4.654227 16 O 4.007908 4.008111 5.212607 6.101037 6.100869 17 S 3.103986 3.104108 4.129884 4.883968 4.883845 18 H 2.788079 2.149901 3.455827 4.606621 4.930313 19 H 2.149902 2.788078 4.235598 4.930306 4.606617 6 7 8 9 10 6 C 0.000000 7 C 2.440463 0.000000 8 C 3.782672 2.948570 0.000000 9 H 3.923000 4.661397 2.635755 0.000000 10 H 3.393905 5.305864 4.571997 2.492821 0.000000 11 H 2.134039 4.571994 5.305867 4.305674 2.458503 12 H 1.090330 2.635755 4.661396 5.013079 4.305674 13 H 2.696397 1.080975 4.029436 5.614513 5.933424 14 H 4.663351 4.029437 1.080975 2.429972 4.758363 15 O 4.159754 3.784793 3.784697 4.628976 5.432164 16 O 5.212243 3.477304 3.477670 5.590140 7.060099 17 S 4.129624 2.972929 2.973066 4.601529 5.809904 18 H 4.235602 2.722573 1.081555 3.716560 5.564986 19 H 3.455827 1.081556 2.722576 4.942307 6.014490 11 12 13 14 15 11 H 0.000000 12 H 2.492821 0.000000 13 H 4.758363 2.429975 0.000000 14 H 5.933424 5.614508 5.110224 0.000000 15 O 5.432032 4.628740 4.308796 4.308722 0.000000 16 O 7.059844 5.589528 4.042574 4.043180 2.647510 17 S 5.809716 4.601103 3.619530 3.619791 1.403703 18 H 6.014498 4.942310 3.748244 1.797246 3.972316 19 H 5.564982 3.716563 1.797246 3.748249 3.972517 16 17 18 19 16 O 0.000000 17 S 1.406141 0.000000 18 H 2.916668 2.838721 0.000000 19 H 2.916494 2.838759 2.117179 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6880761 0.6358706 0.6236316 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2743898304 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000313 0.000000 -0.000490 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.988454538515E-02 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.36D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.09D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.49D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.38D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.87D-08 Max=3.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.59D-09 Max=7.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000451432 -0.000005757 -0.000651332 2 6 -0.000451393 0.000005803 -0.000651324 3 6 -0.000211914 -0.000010205 -0.000235443 4 6 0.000133610 0.000011811 0.000307684 5 6 0.000133567 -0.000011761 0.000307577 6 6 -0.000212024 0.000010251 -0.000235592 7 6 -0.000649633 0.000044112 -0.001018739 8 6 -0.000649572 -0.000044062 -0.001018856 9 1 -0.000021799 -0.000001425 -0.000028921 10 1 0.000038054 -0.000002333 0.000056678 11 1 0.000038043 0.000002338 0.000056662 12 1 -0.000021816 0.000001430 -0.000028946 13 1 -0.000057071 0.000005664 -0.000102971 14 1 -0.000057058 -0.000005656 -0.000102982 15 8 0.001273290 -0.000000468 0.001167775 16 8 0.000260717 0.000000148 0.000514908 17 16 0.001024843 0.000000108 0.001841276 18 1 -0.000059208 -0.000011460 -0.000088738 19 1 -0.000059206 0.000011461 -0.000088717 ------------------------------------------------------------------- Cartesian Forces: Max 0.001841276 RMS 0.000466933 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 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 45 Maximum DWI gradient std dev = 0.003772013 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 5.86055 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760675 -0.744109 -0.775947 2 6 0 -0.760843 0.744349 -0.775751 3 6 0 -1.881722 1.416347 -0.096271 4 6 0 -2.884885 0.728767 0.482248 5 6 0 -2.884673 -0.729344 0.482133 6 6 0 -1.881329 -1.416542 -0.096528 7 6 0 0.208125 -1.473513 -1.356562 8 6 0 0.207860 1.474126 -1.356059 9 1 0 -1.862497 2.506495 -0.092427 10 1 0 -3.718829 1.228783 0.973296 11 1 0 -3.718457 -1.229680 0.973128 12 1 0 -1.861790 -2.506684 -0.092863 13 1 0 0.220528 -2.554296 -1.346313 14 1 0 0.220018 2.554908 -1.345515 15 8 0 1.495992 -0.000016 1.913600 16 8 0 3.138981 -0.000063 -0.161169 17 16 0 1.946631 -0.000005 0.584148 18 1 0 1.036237 1.057247 -1.912568 19 1 0 1.036344 -1.056298 -1.913057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488458 0.000000 3 C 2.527108 1.472971 0.000000 4 C 2.874836 2.468675 1.346769 0.000000 5 C 2.468674 2.874838 2.438126 1.458111 0.000000 6 C 1.472971 2.527109 2.832890 2.438125 1.346769 7 C 1.344514 2.489007 3.782471 4.218764 3.674233 8 C 2.489007 1.344514 2.440646 3.674235 4.218766 9 H 3.499662 2.187631 1.090323 2.129752 3.441746 10 H 3.962680 3.470378 2.134038 1.089315 2.184335 11 H 3.470377 3.962682 3.393917 2.184335 1.089315 12 H 2.187631 3.499662 3.923083 3.441746 2.129752 13 H 2.136552 3.488508 4.663482 4.875010 4.039299 14 H 3.488507 2.136550 2.697080 4.039298 4.875010 15 O 3.588856 3.588871 4.177872 4.666045 4.665967 16 O 4.017322 4.017523 5.217076 6.101814 6.101647 17 S 3.119784 3.119905 4.138274 4.887232 4.887110 18 H 2.786698 2.149362 3.455774 4.606326 4.929507 19 H 2.149363 2.786697 4.234359 4.929501 4.606323 6 7 8 9 10 6 C 0.000000 7 C 2.440645 0.000000 8 C 3.782471 2.947639 0.000000 9 H 3.923084 4.661113 2.636082 0.000000 10 H 3.393917 5.305809 4.572196 2.492847 0.000000 11 H 2.134038 4.572194 5.305812 4.305694 2.458463 12 H 1.090323 2.636081 4.661112 5.013178 4.305694 13 H 2.697082 1.080902 4.028453 5.614518 5.933869 14 H 4.663480 4.028454 1.080902 2.430934 4.759203 15 O 4.177734 3.811004 3.810911 4.646094 5.439530 16 O 5.216714 3.491409 3.491771 5.594849 7.058798 17 S 4.138016 2.993323 2.993458 4.609745 5.810232 18 H 4.234363 2.720232 1.081527 3.716973 5.564917 19 H 3.455774 1.081528 2.720235 4.940796 6.013677 11 12 13 14 15 11 H 0.000000 12 H 2.492847 0.000000 13 H 4.759203 2.430937 0.000000 14 H 5.933869 5.614515 5.109204 0.000000 15 O 5.439397 4.645856 4.333380 4.333310 0.000000 16 O 7.058544 5.594240 4.055371 4.055971 2.646521 17 S 5.810045 4.609322 3.637376 3.637633 1.403751 18 H 6.013684 4.940799 3.745566 1.797429 3.996090 19 H 5.564913 3.716976 1.797429 3.745571 3.996287 16 17 18 19 16 O 0.000000 17 S 1.406128 0.000000 18 H 2.933741 2.860103 0.000000 19 H 2.933569 2.860142 2.113545 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6767551 0.6328757 0.6223602 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9683852622 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000316 0.000000 -0.000488 Rot= 1.000000 0.000000 -0.000085 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100940621185E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-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=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.32D-05 Max=9.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.07D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.41D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.36D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.84D-08 Max=3.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.51D-09 Max=7.82D-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 -0.000421608 -0.000005375 -0.000605005 2 6 -0.000421573 0.000005425 -0.000605001 3 6 -0.000198662 -0.000010934 -0.000220167 4 6 0.000124063 0.000011536 0.000275541 5 6 0.000124019 -0.000011490 0.000275437 6 6 -0.000198775 0.000010984 -0.000220322 7 6 -0.000604395 0.000036333 -0.000935773 8 6 -0.000604358 -0.000036289 -0.000935910 9 1 -0.000020431 -0.000001500 -0.000026841 10 1 0.000035709 -0.000002268 0.000051055 11 1 0.000035696 0.000002272 0.000051035 12 1 -0.000020449 0.000001505 -0.000026870 13 1 -0.000052855 0.000004604 -0.000093027 14 1 -0.000052843 -0.000004597 -0.000093040 15 8 0.001211580 -0.000000446 0.001092181 16 8 0.000228844 0.000000139 0.000464922 17 16 0.000947728 0.000000102 0.001718716 18 1 -0.000055848 -0.000009313 -0.000083479 19 1 -0.000055841 0.000009312 -0.000083452 ------------------------------------------------------------------- Cartesian Forces: Max 0.001718716 RMS 0.000434605 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 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 = 0.003992825 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 6.10477 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.766113 -0.744113 -0.783846 2 6 0 -0.766281 0.744353 -0.783649 3 6 0 -1.884145 1.416380 -0.099224 4 6 0 -2.883465 0.728781 0.485869 5 6 0 -2.883254 -0.729358 0.485753 6 6 0 -1.883754 -1.416574 -0.099483 7 6 0 0.200275 -1.473109 -1.368787 8 6 0 0.200010 1.473722 -1.368286 9 1 0 -1.865553 2.506536 -0.096617 10 1 0 -3.714528 1.228765 0.981802 11 1 0 -3.714157 -1.229662 0.981631 12 1 0 -1.864849 -2.506725 -0.097057 13 1 0 0.212390 -2.553844 -1.360571 14 1 0 0.211881 2.554458 -1.359776 15 8 0 1.507905 -0.000020 1.924454 16 8 0 3.141169 -0.000062 -0.156726 17 16 0 1.951280 -0.000005 0.592505 18 1 0 1.027661 1.055630 -1.924914 19 1 0 1.027768 -1.054682 -1.925399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488466 0.000000 3 C 2.527139 1.472983 0.000000 4 C 2.874852 2.468682 1.346762 0.000000 5 C 2.468681 2.874853 2.438157 1.458139 0.000000 6 C 1.472983 2.527140 2.832954 2.438156 1.346762 7 C 1.344432 2.488726 3.782294 4.218711 3.674321 8 C 2.488726 1.344432 2.440801 3.674323 4.218713 9 H 3.499681 2.187624 1.090317 2.129753 3.441784 10 H 3.962690 3.470394 2.134038 1.089311 2.184336 11 H 3.470393 3.962691 3.393925 2.184336 1.089311 12 H 2.187625 3.499681 3.923153 3.441784 2.129753 13 H 2.136635 3.488373 4.663597 4.875375 4.039885 14 H 3.488371 2.136633 2.697691 4.039885 4.875375 15 O 3.613823 3.613840 4.196125 4.678120 4.678041 16 O 4.026629 4.026829 5.221436 6.102487 6.102321 17 S 3.135644 3.135763 4.146700 4.890528 4.890406 18 H 2.785450 2.148861 3.455705 4.606041 4.928768 19 H 2.148862 2.785450 4.233238 4.928762 4.606038 6 7 8 9 10 6 C 0.000000 7 C 2.440800 0.000000 8 C 3.782294 2.946832 0.000000 9 H 3.923153 4.660862 2.636360 0.000000 10 H 3.393925 5.305758 4.572365 2.492869 0.000000 11 H 2.134038 4.572363 5.305761 4.305709 2.458427 12 H 1.090317 2.636360 4.660861 5.013261 4.305709 13 H 2.697692 1.080834 4.027593 5.614523 5.934267 14 H 4.663595 4.027594 1.080834 2.431789 4.759951 15 O 4.195986 3.837359 3.837270 4.663451 5.447229 16 O 5.221076 3.505398 3.505757 5.599456 7.057396 17 S 4.146445 3.013756 3.013888 4.617992 5.810577 18 H 4.233241 2.718155 1.081500 3.717322 5.564829 19 H 3.455705 1.081501 2.718158 4.939435 6.012929 11 12 13 14 15 11 H 0.000000 12 H 2.492869 0.000000 13 H 4.759951 2.431791 0.000000 14 H 5.934267 5.614520 5.108302 0.000000 15 O 5.447097 4.663212 4.357955 4.357890 0.000000 16 O 7.057142 5.598851 4.068021 4.068615 2.645536 17 S 5.810392 4.617573 3.655180 3.655433 1.403806 18 H 6.012936 4.939438 3.743188 1.797599 4.020282 19 H 5.564826 3.717324 1.797599 3.743192 4.020474 16 17 18 19 16 O 0.000000 17 S 1.406123 0.000000 18 H 2.950913 2.881811 0.000000 19 H 2.950743 2.881850 2.110312 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6655681 0.6298846 0.6210647 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6631849669 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000319 0.000000 -0.000487 Rot= 1.000000 0.000000 -0.000084 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102890015489E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-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=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.27D-05 Max=9.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.34D-07 Max=6.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.35D-07 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.81D-08 Max=3.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.44D-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 -0.000393788 -0.000005158 -0.000561567 2 6 -0.000393759 0.000005206 -0.000561568 3 6 -0.000185664 -0.000011303 -0.000204834 4 6 0.000113602 0.000011083 0.000245294 5 6 0.000113552 -0.000011035 0.000245181 6 6 -0.000185779 0.000011346 -0.000204985 7 6 -0.000564871 0.000030130 -0.000863332 8 6 -0.000564854 -0.000030091 -0.000863479 9 1 -0.000018998 -0.000001514 -0.000024658 10 1 0.000033233 -0.000002186 0.000045789 11 1 0.000033220 0.000002189 0.000045772 12 1 -0.000019016 0.000001519 -0.000024683 13 1 -0.000049234 0.000003768 -0.000084598 14 1 -0.000049227 -0.000003762 -0.000084613 15 8 0.001152412 -0.000000423 0.001023425 16 8 0.000199251 0.000000127 0.000417344 17 16 0.000885778 0.000000101 0.001612994 18 1 -0.000052933 -0.000007572 -0.000078753 19 1 -0.000052927 0.000007574 -0.000078731 ------------------------------------------------------------------- Cartesian Forces: Max 0.001612994 RMS 0.000405935 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 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 68 Maximum DWI gradient std dev = 0.004166211 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 6.34900 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.771557 -0.744115 -0.791704 2 6 0 -0.771725 0.744356 -0.791507 3 6 0 -1.886566 1.416407 -0.102166 4 6 0 -2.882092 0.728793 0.489327 5 6 0 -2.881882 -0.729370 0.489209 6 6 0 -1.886177 -1.416600 -0.102428 7 6 0 0.192401 -1.472760 -1.380904 8 6 0 0.192136 1.473373 -1.380405 9 1 0 -1.868588 2.506569 -0.100730 10 1 0 -3.710300 1.228749 0.990031 11 1 0 -3.709931 -1.229645 0.989857 12 1 0 -1.867887 -2.506757 -0.101174 13 1 0 0.204246 -2.553447 -1.374511 14 1 0 0.203739 2.554061 -1.373719 15 8 0 1.520043 -0.000025 1.935390 16 8 0 3.143215 -0.000061 -0.152469 17 16 0 1.955957 -0.000004 0.600923 18 1 0 1.018947 1.054190 -1.937412 19 1 0 1.019056 -1.053242 -1.937893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488472 0.000000 3 C 2.527164 1.472995 0.000000 4 C 2.874866 2.468689 1.346754 0.000000 5 C 2.468688 2.874867 2.438182 1.458163 0.000000 6 C 1.472995 2.527165 2.833006 2.438182 1.346754 7 C 1.344357 2.488480 3.782136 4.218661 3.674393 8 C 2.488479 1.344357 2.440931 3.674395 4.218663 9 H 3.499696 2.187619 1.090312 2.129752 3.441815 10 H 3.962698 3.470409 2.134037 1.089307 2.184337 11 H 3.470408 3.962700 3.393930 2.184337 1.089307 12 H 2.187619 3.499696 3.923209 3.441815 2.129752 13 H 2.136712 3.488255 4.663700 4.875703 4.040408 14 H 3.488253 2.136710 2.698236 4.040408 4.875702 15 O 3.638975 3.638993 4.214606 4.690529 4.690450 16 O 4.035799 4.035998 5.225668 6.103069 6.102903 17 S 3.151578 3.151696 4.155183 4.893906 4.893786 18 H 2.784323 2.148395 3.455624 4.605763 4.928087 19 H 2.148396 2.784323 4.232221 4.928082 4.605760 6 7 8 9 10 6 C 0.000000 7 C 2.440930 0.000000 8 C 3.782136 2.946133 0.000000 9 H 3.923209 4.660641 2.636598 0.000000 10 H 3.393930 5.305710 4.572507 2.492888 0.000000 11 H 2.134037 4.572505 5.305712 4.305720 2.458394 12 H 1.090312 2.636597 4.660640 5.013327 4.305720 13 H 2.698238 1.080771 4.026843 5.614528 5.934622 14 H 4.663698 4.026843 1.080771 2.432549 4.760616 15 O 4.214466 3.863856 3.863772 4.680984 5.455280 16 O 5.225310 3.519261 3.519616 5.603930 7.055915 17 S 4.154930 3.034267 3.034397 4.626270 5.810999 18 H 4.232223 2.716313 1.081474 3.717615 5.564726 19 H 3.455624 1.081476 2.716316 4.938209 6.012240 11 12 13 14 15 11 H 0.000000 12 H 2.492888 0.000000 13 H 4.760616 2.432551 0.000000 14 H 5.934621 5.614525 5.107508 0.000000 15 O 5.455147 4.680744 4.382548 4.382489 0.000000 16 O 7.055663 5.603329 4.080527 4.081116 2.644587 17 S 5.810815 4.625855 3.672996 3.673245 1.403860 18 H 6.012245 4.938211 3.741075 1.797756 4.044881 19 H 5.564723 3.717617 1.797756 3.741079 4.045068 16 17 18 19 16 O 0.000000 17 S 1.406122 0.000000 18 H 2.968161 2.903869 0.000000 19 H 2.967993 2.903908 2.107432 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6545214 0.6268951 0.6197429 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3588293784 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000323 0.000000 -0.000488 Rot= 1.000000 0.000000 -0.000083 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104709257697E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-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=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.23D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.28D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.33D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.77D-08 Max=3.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.37D-09 Max=7.67D-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 -0.000368218 -0.000005054 -0.000521574 2 6 -0.000368191 0.000005101 -0.000521576 3 6 -0.000173296 -0.000011389 -0.000190122 4 6 0.000102814 0.000010502 0.000217408 5 6 0.000102765 -0.000010455 0.000217299 6 6 -0.000173407 0.000011430 -0.000190265 7 6 -0.000530189 0.000025215 -0.000799821 8 6 -0.000530186 -0.000025179 -0.000799973 9 1 -0.000017578 -0.000001485 -0.000022511 10 1 0.000030744 -0.000002088 0.000040975 11 1 0.000030732 0.000002091 0.000040960 12 1 -0.000017595 0.000001490 -0.000022534 13 1 -0.000046101 0.000003105 -0.000077401 14 1 -0.000046096 -0.000003100 -0.000077417 15 8 0.001097159 -0.000000403 0.000961248 16 8 0.000172225 0.000000116 0.000373446 17 16 0.000835213 0.000000101 0.001520812 18 1 -0.000050401 -0.000006162 -0.000074487 19 1 -0.000050394 0.000006163 -0.000074465 ------------------------------------------------------------------- Cartesian Forces: Max 0.001520812 RMS 0.000380528 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 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 68 Maximum DWI gradient std dev = 0.004294225 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 6.59323 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.777001 -0.744116 -0.799503 2 6 0 -0.777169 0.744358 -0.799307 3 6 0 -1.888981 1.416427 -0.105084 4 6 0 -2.880782 0.728804 0.492605 5 6 0 -2.880573 -0.729380 0.492485 6 6 0 -1.888593 -1.416620 -0.105348 7 6 0 0.184498 -1.472458 -1.392925 8 6 0 0.184233 1.473072 -1.392428 9 1 0 -1.871584 2.506595 -0.104734 10 1 0 -3.706176 1.228734 0.997951 11 1 0 -3.705808 -1.229630 0.997774 12 1 0 -1.870886 -2.506783 -0.105183 13 1 0 0.196087 -2.553097 -1.388174 14 1 0 0.195580 2.553712 -1.387385 15 8 0 1.532388 -0.000029 1.946397 16 8 0 3.145113 -0.000060 -0.148415 17 16 0 1.960682 -0.000004 0.609410 18 1 0 1.010092 1.052907 -1.950062 19 1 0 1.010201 -1.051959 -1.950539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488474 0.000000 3 C 2.527185 1.473006 0.000000 4 C 2.874879 2.468698 1.346747 0.000000 5 C 2.468697 2.874881 2.438203 1.458184 0.000000 6 C 1.473006 2.527186 2.833047 2.438203 1.346747 7 C 1.344288 2.488264 3.781997 4.218615 3.674451 8 C 2.488264 1.344288 2.441041 3.674453 4.218617 9 H 3.499705 2.187614 1.090307 2.129750 3.441840 10 H 3.962706 3.470423 2.134037 1.089302 2.184337 11 H 3.470423 3.962708 3.393932 2.184337 1.089302 12 H 2.187615 3.499706 3.923252 3.441840 2.129750 13 H 2.136784 3.488151 4.663791 4.875995 4.040874 14 H 3.488150 2.136783 2.698723 4.040873 4.875995 15 O 3.664275 3.664294 4.233284 4.703274 4.703194 16 O 4.044814 4.045011 5.229762 6.103570 6.103405 17 S 3.167594 3.167710 4.163735 4.897406 4.897286 18 H 2.783304 2.147962 3.455533 4.605493 4.927459 19 H 2.147962 2.783304 4.231299 4.927456 4.605491 6 7 8 9 10 6 C 0.000000 7 C 2.441040 0.000000 8 C 3.781997 2.945530 0.000000 9 H 3.923252 4.660447 2.636799 0.000000 10 H 3.393932 5.305663 4.572625 2.492904 0.000000 11 H 2.134037 4.572623 5.305665 4.305726 2.458364 12 H 1.090307 2.636799 4.660446 5.013378 4.305726 13 H 2.698724 1.080712 4.026189 5.614532 5.934938 14 H 4.663790 4.026189 1.080712 2.433224 4.761207 15 O 4.233143 3.890491 3.890411 4.698652 5.463695 16 O 5.229407 3.532988 3.533341 5.608251 7.054378 17 S 4.163484 3.054881 3.055009 4.634577 5.811544 18 H 4.231301 2.714678 1.081451 3.717862 5.564609 19 H 3.455533 1.081452 2.714681 4.937103 6.011602 11 12 13 14 15 11 H 0.000000 12 H 2.492904 0.000000 13 H 4.761207 2.433226 0.000000 14 H 5.934938 5.614529 5.106809 0.000000 15 O 5.463561 4.698411 4.407178 4.407125 0.000000 16 O 7.054127 5.607653 4.092891 4.093475 2.643693 17 S 5.811361 4.634167 3.690857 3.691103 1.403912 18 H 6.011607 4.937105 3.739196 1.797902 4.069872 19 H 5.564607 3.717864 1.797901 3.739200 4.070054 16 17 18 19 16 O 0.000000 17 S 1.406120 0.000000 18 H 2.985463 2.926285 0.000000 19 H 2.985296 2.926323 2.104867 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6436221 0.6239055 0.6183927 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0553756536 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000328 0.000000 -0.000489 Rot= 1.000000 0.000000 -0.000082 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106412702252E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-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=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.19D-05 Max=9.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.21D-07 Max=6.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.32D-07 Max=1.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.74D-08 Max=3.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.30D-09 Max=7.60D-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 -0.000345002 -0.000005021 -0.000485262 2 6 -0.000344978 0.000005067 -0.000485267 3 6 -0.000161843 -0.000011269 -0.000176524 4 6 0.000092194 0.000009837 0.000192184 5 6 0.000092145 -0.000009792 0.000192080 6 6 -0.000161951 0.000011308 -0.000176659 7 6 -0.000499650 0.000021327 -0.000743959 8 6 -0.000499657 -0.000021295 -0.000744112 9 1 -0.000016228 -0.000001428 -0.000020495 10 1 0.000028334 -0.000001983 0.000036650 11 1 0.000028321 0.000001986 0.000036635 12 1 -0.000016245 0.000001433 -0.000020517 13 1 -0.000043365 0.000002579 -0.000071213 14 1 -0.000043362 -0.000002575 -0.000071229 15 8 0.001046623 -0.000000384 0.000905290 16 8 0.000147926 0.000000105 0.000333986 17 16 0.000793097 0.000000104 0.001439600 18 1 -0.000048182 -0.000005020 -0.000070604 19 1 -0.000048175 0.000005021 -0.000070583 ------------------------------------------------------------------- Cartesian Forces: Max 0.001439600 RMS 0.000358031 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 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 68 Maximum DWI gradient std dev = 0.004380352 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 6.83746 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.782440 -0.744115 -0.807233 2 6 0 -0.782607 0.744358 -0.807037 3 6 0 -1.891386 1.416443 -0.107970 4 6 0 -2.879547 0.728814 0.495696 5 6 0 -2.879339 -0.729389 0.495575 6 6 0 -1.891000 -1.416635 -0.108236 7 6 0 0.176563 -1.472198 -1.404854 8 6 0 0.176299 1.472813 -1.404360 9 1 0 -1.874532 2.506615 -0.108614 10 1 0 -3.702174 1.228721 1.005547 11 1 0 -3.701808 -1.229616 1.005366 12 1 0 -1.873837 -2.506801 -0.109067 13 1 0 0.187906 -2.552790 -1.401588 14 1 0 0.187400 2.553406 -1.400802 15 8 0 1.544930 -0.000034 1.957466 16 8 0 3.146864 -0.000058 -0.144568 17 16 0 1.965467 -0.000003 0.617971 18 1 0 1.001095 1.051764 -1.962856 19 1 0 1.001205 -1.050816 -1.963328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488473 0.000000 3 C 2.527200 1.473018 0.000000 4 C 2.874892 2.468707 1.346740 0.000000 5 C 2.468706 2.874893 2.438219 1.458203 0.000000 6 C 1.473018 2.527201 2.833078 2.438219 1.346740 7 C 1.344226 2.488074 3.781874 4.218573 3.674498 8 C 2.488074 1.344226 2.441132 3.674499 4.218574 9 H 3.499711 2.187611 1.090302 2.129747 3.441860 10 H 3.962713 3.470437 2.134036 1.089297 2.184336 11 H 3.470437 3.962715 3.393931 2.184336 1.089297 12 H 2.187611 3.499711 3.923284 3.441860 2.129747 13 H 2.136851 3.488061 4.663873 4.876257 4.041289 14 H 3.488060 2.136850 2.699157 4.041288 4.876256 15 O 3.689697 3.689719 4.252140 4.716353 4.716274 16 O 4.053662 4.053858 5.233716 6.104001 6.103837 17 S 3.183693 3.183808 4.172364 4.901050 4.900932 18 H 2.782381 2.147559 3.455436 4.605232 4.926881 19 H 2.147560 2.782381 4.230462 4.926878 4.605230 6 7 8 9 10 6 C 0.000000 7 C 2.441131 0.000000 8 C 3.781874 2.945011 0.000000 9 H 3.923284 4.660276 2.636970 0.000000 10 H 3.393931 5.305619 4.572722 2.492918 0.000000 11 H 2.134037 4.572720 5.305621 4.305729 2.458336 12 H 1.090302 2.636970 4.660276 5.013416 4.305729 13 H 2.699159 1.080656 4.025620 5.614535 5.935221 14 H 4.663871 4.025620 1.080656 2.433825 4.761732 15 O 4.251999 3.917255 3.917180 4.716428 5.472484 16 O 5.233362 3.546576 3.546926 5.612407 7.052799 17 S 4.172117 3.075606 3.075732 4.642914 5.812240 18 H 4.230463 2.713227 1.081428 3.718068 5.564482 19 H 3.455436 1.081429 2.713230 4.936106 6.011013 11 12 13 14 15 11 H 0.000000 12 H 2.492919 0.000000 13 H 4.761732 2.433826 0.000000 14 H 5.935220 5.614532 5.106196 0.000000 15 O 5.472350 4.716185 4.431853 4.431806 0.000000 16 O 7.052550 5.611814 4.105115 4.105695 2.642866 17 S 5.812059 4.642507 3.708781 3.709025 1.403958 18 H 6.011017 4.936107 3.737527 1.798035 4.095236 19 H 5.564481 3.718070 1.798035 3.737530 4.095413 16 17 18 19 16 O 0.000000 17 S 1.406117 0.000000 18 H 3.002803 2.949050 0.000000 19 H 3.002637 2.949087 2.102580 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6328780 0.6209151 0.6170123 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7529006905 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000333 0.000000 -0.000491 Rot= 1.000000 0.000000 -0.000081 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108013440424E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-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=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.15D-05 Max=9.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.15D-07 Max=6.43D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.31D-07 Max=1.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.71D-08 Max=3.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.23D-09 Max=7.57D-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 -0.000324142 -0.000005034 -0.000452663 2 6 -0.000324120 0.000005078 -0.000452671 3 6 -0.000151476 -0.000011012 -0.000164289 4 6 0.000082107 0.000009157 0.000169722 5 6 0.000082059 -0.000009114 0.000169625 6 6 -0.000151580 0.000011049 -0.000164417 7 6 -0.000472652 0.000018266 -0.000694704 8 6 -0.000472666 -0.000018238 -0.000694857 9 1 -0.000014989 -0.000001355 -0.000018674 10 1 0.000026059 -0.000001875 0.000032815 11 1 0.000026046 0.000001878 0.000032800 12 1 -0.000015006 0.000001359 -0.000018695 13 1 -0.000040959 0.000002156 -0.000065848 14 1 -0.000040957 -0.000002153 -0.000065864 15 8 0.001001127 -0.000000367 0.000855033 16 8 0.000126361 0.000000095 0.000299264 17 16 0.000757246 0.000000108 0.001367496 18 1 -0.000046233 -0.000004089 -0.000067046 19 1 -0.000046225 0.000004091 -0.000067026 ------------------------------------------------------------------- Cartesian Forces: Max 0.001367496 RMS 0.000338123 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 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 35 Maximum DWI gradient std dev = 0.004436320 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 7.08169 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.787872 -0.744114 -0.814886 2 6 0 -0.788038 0.744357 -0.814690 3 6 0 -1.893782 1.416454 -0.110820 4 6 0 -2.878395 0.728823 0.498600 5 6 0 -2.878187 -0.729397 0.498477 6 6 0 -1.893397 -1.416646 -0.111089 7 6 0 0.168599 -1.471974 -1.416693 8 6 0 0.168335 1.472590 -1.416202 9 1 0 -1.877428 2.506628 -0.112365 10 1 0 -3.698306 1.228708 1.012815 11 1 0 -3.697941 -1.229602 1.012632 12 1 0 -1.876736 -2.506814 -0.112822 13 1 0 0.179704 -2.552520 -1.414773 14 1 0 0.179198 2.553137 -1.413990 15 8 0 1.557660 -0.000039 1.968590 16 8 0 3.148471 -0.000057 -0.140924 17 16 0 1.970316 -0.000002 0.626603 18 1 0 0.991963 1.050745 -1.975778 19 1 0 0.992074 -1.049797 -1.976246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488470 0.000000 3 C 2.527212 1.473030 0.000000 4 C 2.874904 2.468717 1.346734 0.000000 5 C 2.468716 2.874905 2.438232 1.458219 0.000000 6 C 1.473030 2.527213 2.833100 2.438232 1.346734 7 C 1.344168 2.487908 3.781764 4.218533 3.674534 8 C 2.487908 1.344168 2.441208 3.674536 4.218535 9 H 3.499713 2.187608 1.090297 2.129743 3.441875 10 H 3.962720 3.470451 2.134036 1.089292 2.184334 11 H 3.470451 3.962721 3.393929 2.184334 1.089292 12 H 2.187609 3.499713 3.923306 3.441875 2.129743 13 H 2.136913 3.487982 4.663946 4.876491 4.041658 14 H 3.487981 2.136912 2.699545 4.041657 4.876491 15 O 3.715226 3.715249 4.271165 4.729767 4.729687 16 O 4.062344 4.062538 5.237531 6.104373 6.104210 17 S 3.199874 3.199987 4.181076 4.904851 4.904734 18 H 2.781546 2.147185 3.455334 4.604981 4.926348 19 H 2.147186 2.781546 4.229702 4.926345 4.604979 6 7 8 9 10 6 C 0.000000 7 C 2.441207 0.000000 8 C 3.781764 2.944564 0.000000 9 H 3.923306 4.660126 2.637114 0.000000 10 H 3.393929 5.305577 4.572801 2.492931 0.000000 11 H 2.134037 4.572800 5.305579 4.305729 2.458311 12 H 1.090297 2.637113 4.660125 5.013442 4.305729 13 H 2.699546 1.080604 4.025126 5.614538 5.935472 14 H 4.663944 4.025126 1.080604 2.434358 4.762198 15 O 4.271023 3.944138 3.944069 4.734299 5.481651 16 O 5.237180 3.560023 3.560370 5.616400 7.051194 17 S 4.180831 3.096440 3.096565 4.651280 5.813103 18 H 4.229703 2.711940 1.081408 3.718240 5.564349 19 H 3.455334 1.081409 2.711943 4.935206 6.010469 11 12 13 14 15 11 H 0.000000 12 H 2.492931 0.000000 13 H 4.762199 2.434360 0.000000 14 H 5.935471 5.614535 5.105657 0.000000 15 O 5.481517 4.734055 4.456576 4.456536 0.000000 16 O 7.050946 5.615810 4.117200 4.117776 2.642107 17 S 5.812923 4.650878 3.726775 3.727015 1.404000 18 H 6.010473 4.935207 3.736042 1.798158 4.120947 19 H 5.564348 3.718241 1.798158 3.736045 4.121118 16 17 18 19 16 O 0.000000 17 S 1.406110 0.000000 18 H 3.020166 2.972143 0.000000 19 H 3.020001 2.972179 2.100542 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6222968 0.6179236 0.6156008 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4514962701 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000338 0.000000 -0.000493 Rot= 1.000000 0.000000 -0.000080 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109523280601E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-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=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.11D-05 Max=9.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.29D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.68D-08 Max=3.34D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.17D-09 Max=7.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000305556 -0.000005072 -0.000423650 2 6 -0.000305535 0.000005113 -0.000423658 3 6 -0.000142255 -0.000010677 -0.000153501 4 6 0.000072789 0.000008494 0.000149957 5 6 0.000072741 -0.000008453 0.000149863 6 6 -0.000142355 0.000010712 -0.000153620 7 6 -0.000448703 0.000015857 -0.000651162 8 6 -0.000448724 -0.000015832 -0.000651312 9 1 -0.000013881 -0.000001276 -0.000017069 10 1 0.000023964 -0.000001769 0.000029451 11 1 0.000023952 0.000001772 0.000029438 12 1 -0.000013897 0.000001280 -0.000017089 13 1 -0.000038827 0.000001817 -0.000061175 14 1 -0.000038826 -0.000001814 -0.000061191 15 8 0.000960592 -0.000000353 0.000809943 16 8 0.000107415 0.000000084 0.000269226 17 16 0.000726107 0.000000114 0.001303065 18 1 -0.000044505 -0.000003332 -0.000063768 19 1 -0.000044496 0.000003334 -0.000063748 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303065 RMS 0.000320503 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 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 35 Maximum DWI gradient std dev = 0.004474752 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 7.32591 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.793295 -0.744111 -0.822462 2 6 0 -0.793461 0.744354 -0.822266 3 6 0 -1.896171 1.416462 -0.113637 4 6 0 -2.877327 0.728830 0.501319 5 6 0 -2.877121 -0.729404 0.501194 6 6 0 -1.895788 -1.416652 -0.113908 7 6 0 0.160607 -1.471782 -1.428442 8 6 0 0.160342 1.472398 -1.427954 9 1 0 -1.880274 2.506636 -0.115992 10 1 0 -3.694576 1.228697 1.019763 11 1 0 -3.694214 -1.229590 1.019576 12 1 0 -1.879585 -2.506822 -0.116454 13 1 0 0.171481 -2.552283 -1.427743 14 1 0 0.170976 2.552901 -1.426963 15 8 0 1.570575 -0.000044 1.979761 16 8 0 3.149940 -0.000056 -0.137473 17 16 0 1.975230 -0.000001 0.635300 18 1 0 0.982704 1.049836 -1.988813 19 1 0 0.982817 -1.048888 -1.989275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488465 0.000000 3 C 2.527220 1.473042 0.000000 4 C 2.874916 2.468728 1.346728 0.000000 5 C 2.468727 2.874917 2.438241 1.458234 0.000000 6 C 1.473042 2.527221 2.833114 2.438241 1.346728 7 C 1.344116 2.487761 3.781667 4.218497 3.674563 8 C 2.487761 1.344116 2.441271 3.674564 4.218498 9 H 3.499711 2.187607 1.090293 2.129738 3.441886 10 H 3.962726 3.470465 2.134037 1.089287 2.184332 11 H 3.470464 3.962727 3.393924 2.184332 1.089287 12 H 2.187607 3.499712 3.923320 3.441886 2.129738 13 H 2.136971 3.487912 4.664010 4.876701 4.041987 14 H 3.487911 2.136969 2.699891 4.041987 4.876701 15 O 3.740851 3.740876 4.290353 4.743509 4.743429 16 O 4.070863 4.071057 5.241214 6.104693 6.104531 17 S 3.216131 3.216243 4.189871 4.908814 4.908698 18 H 2.780789 2.146838 3.455230 4.604741 4.925858 19 H 2.146838 2.780790 4.229012 4.925856 4.604740 6 7 8 9 10 6 C 0.000000 7 C 2.441270 0.000000 8 C 3.781667 2.944181 0.000000 9 H 3.923320 4.659993 2.637234 0.000000 10 H 3.393924 5.305538 4.572866 2.492943 0.000000 11 H 2.134037 4.572865 5.305539 4.305727 2.458287 12 H 1.090293 2.637234 4.659992 5.013459 4.305727 13 H 2.699893 1.080555 4.024696 5.614539 5.935696 14 H 4.664009 4.024697 1.080555 2.434833 4.762612 15 O 4.290210 3.971130 3.971065 4.752261 5.491194 16 O 5.240865 3.573330 3.573676 5.620233 7.049569 17 S 4.189629 3.117375 3.117498 4.659676 5.814139 18 H 4.229013 2.710796 1.081388 3.718382 5.564213 19 H 3.455230 1.081389 2.710799 4.934393 6.009967 11 12 13 14 15 11 H 0.000000 12 H 2.492943 0.000000 13 H 4.762613 2.434834 0.000000 14 H 5.935696 5.614537 5.105183 0.000000 15 O 5.491060 4.752016 4.481346 4.481313 0.000000 16 O 7.049323 5.619647 4.129149 4.129722 2.641414 17 S 5.813961 4.659279 3.744836 3.745073 1.404037 18 H 6.009970 4.934394 3.734721 1.798271 4.146976 19 H 5.564212 3.718383 1.798271 3.734724 4.147141 16 17 18 19 16 O 0.000000 17 S 1.406101 0.000000 18 H 3.037539 2.995536 0.000000 19 H 3.037374 2.995570 2.098724 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6118855 0.6149312 0.6141574 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.1512648672 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000343 0.000000 -0.000495 Rot= 1.000000 0.000000 -0.000078 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110952733314E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-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=1.16D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.07D-05 Max=9.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.08D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.28D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.65D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.10D-09 Max=7.49D-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 -0.000289079 -0.000005112 -0.000397953 2 6 -0.000289063 0.000005148 -0.000397968 3 6 -0.000134171 -0.000010305 -0.000144131 4 6 0.000064367 0.000007877 0.000132715 5 6 0.000064321 -0.000007837 0.000132627 6 6 -0.000134263 0.000010334 -0.000144234 7 6 -0.000427390 0.000013964 -0.000612588 8 6 -0.000427410 -0.000013941 -0.000612725 9 1 -0.000012909 -0.000001199 -0.000015682 10 1 0.000022076 -0.000001670 0.000026521 11 1 0.000022065 0.000001673 0.000026512 12 1 -0.000012921 0.000001203 -0.000015693 13 1 -0.000036923 0.000001544 -0.000057080 14 1 -0.000036926 -0.000001541 -0.000057095 15 8 0.000924680 -0.000000336 0.000769440 16 8 0.000090879 0.000000073 0.000243574 17 16 0.000698572 0.000000118 0.001245214 18 1 -0.000042956 -0.000002715 -0.000060733 19 1 -0.000042951 0.000002720 -0.000060720 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245214 RMS 0.000304888 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 35 Maximum DWI gradient std dev = 0.004507635 at pt 71 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 7.57014 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.798712 -0.744106 -0.829962 2 6 0 -0.798878 0.744351 -0.829766 3 6 0 -1.898555 1.416466 -0.116424 4 6 0 -2.876345 0.728837 0.503862 5 6 0 -2.876139 -0.729410 0.503736 6 6 0 -1.898173 -1.416656 -0.116696 7 6 0 0.152591 -1.471617 -1.440101 8 6 0 0.152326 1.472234 -1.439615 9 1 0 -1.883074 2.506641 -0.119506 10 1 0 -3.690983 1.228686 1.026405 11 1 0 -3.690622 -1.229579 1.026215 12 1 0 -1.882388 -2.506826 -0.119971 13 1 0 0.163244 -2.552074 -1.440508 14 1 0 0.162738 2.552693 -1.439732 15 8 0 1.583672 -0.000048 1.990968 16 8 0 3.151278 -0.000055 -0.134198 17 16 0 1.980205 -0.000001 0.644056 18 1 0 0.973329 1.049024 -2.001938 19 1 0 0.973443 -1.048076 -2.002396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488457 0.000000 3 C 2.527225 1.473053 0.000000 4 C 2.874927 2.468739 1.346723 0.000000 5 C 2.468739 2.874928 2.438248 1.458247 0.000000 6 C 1.473053 2.527225 2.833122 2.438248 1.346723 7 C 1.344067 2.487632 3.781579 4.218464 3.674586 8 C 2.487632 1.344067 2.441323 3.674587 4.218465 9 H 3.499707 2.187606 1.090289 2.129733 3.441894 10 H 3.962731 3.470479 2.134037 1.089282 2.184329 11 H 3.470478 3.962732 3.393918 2.184329 1.089282 12 H 2.187606 3.499707 3.923327 3.441893 2.129733 13 H 2.137024 3.487850 4.664067 4.876889 4.042281 14 H 3.487849 2.137023 2.700201 4.042281 4.876888 15 O 3.766566 3.766592 4.309700 4.757574 4.757493 16 O 4.079230 4.079422 5.244775 6.104969 6.104808 17 S 3.232460 3.232571 4.198749 4.912936 4.912821 18 H 2.780103 2.146516 3.455126 4.604513 4.925407 19 H 2.146517 2.780104 4.228384 4.925406 4.604512 6 7 8 9 10 6 C 0.000000 7 C 2.441322 0.000000 8 C 3.781579 2.943851 0.000000 9 H 3.923327 4.659875 2.637335 0.000000 10 H 3.393918 5.305501 4.572919 2.492953 0.000000 11 H 2.134038 4.572918 5.305502 4.305722 2.458265 12 H 1.090289 2.637335 4.659874 5.013466 4.305722 13 H 2.700202 1.080510 4.024322 5.614540 5.935896 14 H 4.664066 4.024323 1.080509 2.435254 4.762981 15 O 4.309556 3.998217 3.998158 4.770317 5.501105 16 O 5.244428 3.586503 3.586846 5.623917 7.047931 17 S 4.198509 3.138397 3.138519 4.668105 5.815345 18 H 4.228385 2.709779 1.081369 3.718499 5.564076 19 H 3.455126 1.081370 2.709782 4.933658 6.009505 11 12 13 14 15 11 H 0.000000 12 H 2.492953 0.000000 13 H 4.762982 2.435256 0.000000 14 H 5.935896 5.614538 5.104767 0.000000 15 O 5.500970 4.770070 4.506160 4.506134 0.000000 16 O 7.047686 5.623335 4.140966 4.141535 2.640780 17 S 5.815169 4.667712 3.762956 3.763191 1.404069 18 H 6.009508 4.933658 3.733544 1.798375 4.173292 19 H 5.564075 3.718500 1.798375 3.733547 4.173452 16 17 18 19 16 O 0.000000 17 S 1.406090 0.000000 18 H 3.054911 3.019194 0.000000 19 H 3.054747 3.019228 2.097101 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6016500 0.6126818 0.6119385 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8523155063 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000348 0.000000 -0.000496 Rot= 1.000000 0.000000 -0.000077 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112311023414E-01 A.U. after 11 cycles NFock= 10 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.04D-07 Max=6.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.26D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.62D-08 Max=3.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.04D-09 Max=7.44D-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 -0.000274534 -0.000005146 -0.000375289 2 6 -0.000274519 0.000005182 -0.000375301 3 6 -0.000127113 -0.000009918 -0.000136032 4 6 0.000056871 0.000007305 0.000117748 5 6 0.000056834 -0.000007269 0.000117679 6 6 -0.000127196 0.000009948 -0.000136129 7 6 -0.000408310 0.000012474 -0.000578275 8 6 -0.000408331 -0.000012452 -0.000578407 9 1 -0.000012066 -0.000001128 -0.000014491 10 1 0.000020391 -0.000001577 0.000023990 11 1 0.000020381 0.000001580 0.000023981 12 1 -0.000012078 0.000001132 -0.000014506 13 1 -0.000035224 0.000001322 -0.000053490 14 1 -0.000035223 -0.000001319 -0.000053502 15 8 0.000892859 -0.000000325 0.000732967 16 8 0.000076499 0.000000064 0.000221829 17 16 0.000673872 0.000000126 0.001193056 18 1 -0.000041561 -0.000002220 -0.000057923 19 1 -0.000041552 0.000002220 -0.000057905 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193056 RMS 0.000291009 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 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 37 Maximum DWI gradient std dev = 0.004540658 at pt 71 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 7.81437 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.804123 -0.744101 -0.837389 2 6 0 -0.804289 0.744346 -0.837193 3 6 0 -1.900938 1.416467 -0.119186 4 6 0 -2.875444 0.728843 0.506240 5 6 0 -2.875240 -0.729415 0.506113 6 6 0 -1.900558 -1.416657 -0.119461 7 6 0 0.144554 -1.471474 -1.451667 8 6 0 0.144289 1.472091 -1.451184 9 1 0 -1.885836 2.506641 -0.122920 10 1 0 -3.687520 1.228676 1.032760 11 1 0 -3.687161 -1.229568 1.032567 12 1 0 -1.885152 -2.506826 -0.123390 13 1 0 0.154995 -2.551889 -1.453079 14 1 0 0.154490 2.552509 -1.452306 15 8 0 1.596947 -0.000053 2.002205 16 8 0 3.152494 -0.000054 -0.131082 17 16 0 1.985238 0.000000 0.652863 18 1 0 0.963851 1.048297 -2.015133 19 1 0 0.963966 -1.047349 -2.015587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488447 0.000000 3 C 2.527226 1.473065 0.000000 4 C 2.874939 2.468752 1.346718 0.000000 5 C 2.468752 2.874940 2.438252 1.458258 0.000000 6 C 1.473065 2.527227 2.833124 2.438252 1.346718 7 C 1.344023 2.487517 3.781501 4.218434 3.674603 8 C 2.487517 1.344023 2.441365 3.674604 4.218435 9 H 3.499699 2.187605 1.090285 2.129727 3.441898 10 H 3.962737 3.470493 2.134039 1.089277 2.184325 11 H 3.470493 3.962738 3.393911 2.184325 1.089277 12 H 2.187605 3.499699 3.923327 3.441898 2.129727 13 H 2.137073 3.487794 4.664117 4.877058 4.042545 14 H 3.487793 2.137072 2.700478 4.042544 4.877057 15 O 3.792365 3.792393 4.329206 4.771947 4.771867 16 O 4.087455 4.087646 5.248223 6.105203 6.105043 17 S 3.248857 3.248965 4.207707 4.917209 4.917095 18 H 2.779480 2.146217 3.455022 4.604299 4.924994 19 H 2.146218 2.779480 4.227813 4.924992 4.604298 6 7 8 9 10 6 C 0.000000 7 C 2.441365 0.000000 8 C 3.781501 2.943566 0.000000 9 H 3.923327 4.659770 2.637420 0.000000 10 H 3.393911 5.305467 4.572963 2.492962 0.000000 11 H 2.134039 4.572962 5.305468 4.305716 2.458245 12 H 1.090285 2.637419 4.659769 5.013467 4.305716 13 H 2.700479 1.080467 4.023996 5.614539 5.936076 14 H 4.664115 4.023996 1.080467 2.435631 4.763310 15 O 4.329061 4.025388 4.025334 4.788470 5.511369 16 O 5.247878 3.599544 3.599886 5.627464 7.046282 17 S 4.207470 3.159493 3.159613 4.676569 5.816713 18 H 4.227814 2.708872 1.081352 3.718595 5.563941 19 H 3.455023 1.081353 2.708875 4.932992 6.009080 11 12 13 14 15 11 H 0.000000 12 H 2.492962 0.000000 13 H 4.763311 2.435632 0.000000 14 H 5.936075 5.614537 5.104399 0.000000 15 O 5.511234 4.788222 4.531013 4.530993 0.000000 16 O 7.046038 5.626885 4.152654 4.153221 2.640196 17 S 5.816539 4.676180 3.781127 3.781359 1.404099 18 H 6.009082 4.932992 3.732492 1.798470 4.199864 19 H 5.563941 3.718596 1.798470 3.732495 4.200017 16 17 18 19 16 O 0.000000 17 S 1.406078 0.000000 18 H 3.072271 3.043084 0.000000 19 H 3.072107 3.043117 2.095647 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5915948 0.6111742 0.6089463 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.5547567478 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000352 0.000000 -0.000497 Rot= 1.000000 0.000000 -0.000076 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113606126414E-01 A.U. after 11 cycles NFock= 10 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.00D-05 Max=9.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.01D-07 Max=6.35D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.24D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.59D-08 Max=3.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.99D-09 Max=7.39D-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 -0.000261653 -0.000005165 -0.000355241 2 6 -0.000261639 0.000005201 -0.000355258 3 6 -0.000120995 -0.000009548 -0.000129063 4 6 0.000050309 0.000006818 0.000104803 5 6 0.000050271 -0.000006783 0.000104730 6 6 -0.000121072 0.000009577 -0.000129145 7 6 -0.000391163 0.000011298 -0.000547665 8 6 -0.000391183 -0.000011280 -0.000547789 9 1 -0.000011339 -0.000001065 -0.000013484 10 1 0.000018904 -0.000001494 0.000021798 11 1 0.000018893 0.000001497 0.000021786 12 1 -0.000011352 0.000001068 -0.000013499 13 1 -0.000033688 0.000001144 -0.000050311 14 1 -0.000033688 -0.000001142 -0.000050325 15 8 0.000864575 -0.000000319 0.000699943 16 8 0.000063966 0.000000056 0.000203491 17 16 0.000651418 0.000000136 0.001145825 18 1 -0.000040285 -0.000001814 -0.000055305 19 1 -0.000040278 0.000001817 -0.000055290 ------------------------------------------------------------------- Cartesian Forces: Max 0.001145825 RMS 0.000278617 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 39 Maximum DWI gradient std dev = 0.004588071 at pt 71 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 8.05860 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.809532 -0.744094 -0.844748 2 6 0 -0.809697 0.744340 -0.844552 3 6 0 -1.903322 1.416466 -0.121929 4 6 0 -2.874621 0.728848 0.508464 5 6 0 -2.874417 -0.729419 0.508335 6 6 0 -1.902943 -1.416655 -0.122206 7 6 0 0.136502 -1.471350 -1.463140 8 6 0 0.136236 1.471968 -1.462660 9 1 0 -1.888565 2.506639 -0.126250 10 1 0 -3.684180 1.228667 1.038849 11 1 0 -3.683822 -1.229559 1.038653 12 1 0 -1.887884 -2.506823 -0.126722 13 1 0 0.146741 -2.551726 -1.465463 14 1 0 0.146235 2.552346 -1.464694 15 8 0 1.610396 -0.000058 2.013463 16 8 0 3.153594 -0.000053 -0.128107 17 16 0 1.990321 0.000002 0.661713 18 1 0 0.954281 1.047644 -2.028380 19 1 0 0.954398 -1.046696 -2.028829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488434 0.000000 3 C 2.527225 1.473076 0.000000 4 C 2.874950 2.468766 1.346714 0.000000 5 C 2.468765 2.874951 2.438254 1.458267 0.000000 6 C 1.473076 2.527226 2.833121 2.438254 1.346713 7 C 1.343983 2.487413 3.781430 4.218407 3.674617 8 C 2.487413 1.343983 2.441400 3.674618 4.218408 9 H 3.499689 2.187605 1.090281 2.129721 3.441900 10 H 3.962742 3.470507 2.134040 1.089271 2.184322 11 H 3.470507 3.962743 3.393903 2.184322 1.089271 12 H 2.187605 3.499689 3.923322 3.441900 2.129721 13 H 2.137119 3.487743 4.664160 4.877210 4.042781 14 H 3.487742 2.137117 2.700727 4.042780 4.877210 15 O 3.818247 3.818276 4.348869 4.786618 4.786536 16 O 4.095551 4.095741 5.251568 6.105399 6.105240 17 S 3.265315 3.265422 4.216744 4.921623 4.921510 18 H 2.778911 2.145941 3.454921 4.604096 4.924613 19 H 2.145941 2.778912 4.227292 4.924612 4.604096 6 7 8 9 10 6 C 0.000000 7 C 2.441400 0.000000 8 C 3.781430 2.943318 0.000000 9 H 3.923323 4.659675 2.637490 0.000000 10 H 3.393903 5.305436 4.572999 2.492970 0.000000 11 H 2.134040 4.572998 5.305437 4.305708 2.458226 12 H 1.090281 2.637490 4.659674 5.013462 4.305708 13 H 2.700728 1.080427 4.023709 5.614536 5.936236 14 H 4.664159 4.023709 1.080427 2.435967 4.763605 15 O 4.348722 4.052633 4.052584 4.806728 5.521972 16 O 5.251225 3.612461 3.612801 5.630886 7.044621 17 S 4.216510 3.180649 3.180767 4.685069 5.818231 18 H 4.227293 2.708061 1.081336 3.718674 5.563810 19 H 3.454921 1.081337 2.708063 4.932387 6.008688 11 12 13 14 15 11 H 0.000000 12 H 2.492970 0.000000 13 H 4.763606 2.435968 0.000000 14 H 5.936235 5.614535 5.104072 0.000000 15 O 5.521836 4.806477 4.555900 4.555888 0.000000 16 O 7.044379 5.630310 4.164219 4.164783 2.639655 17 S 5.818059 4.684685 3.799340 3.799569 1.404127 18 H 6.008689 4.932387 3.731550 1.798557 4.226661 19 H 5.563809 3.718675 1.798557 3.731552 4.226809 16 17 18 19 16 O 0.000000 17 S 1.406065 0.000000 18 H 3.089609 3.067171 0.000000 19 H 3.089445 3.067203 2.094340 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5817232 0.6096352 0.6059556 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2586947888 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000356 0.000000 -0.000498 Rot= 1.000000 0.000000 -0.000075 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114844830932E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.97D-05 Max=9.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.97D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.23D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.56D-08 Max=3.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.93D-09 Max=7.33D-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 -0.000250228 -0.000005168 -0.000337468 2 6 -0.000250213 0.000005201 -0.000337478 3 6 -0.000115668 -0.000009196 -0.000123063 4 6 0.000044609 0.000006377 0.000093602 5 6 0.000044573 -0.000006344 0.000093538 6 6 -0.000115744 0.000009223 -0.000123147 7 6 -0.000375617 0.000010372 -0.000520182 8 6 -0.000375639 -0.000010356 -0.000520302 9 1 -0.000010717 -0.000001011 -0.000012630 10 1 0.000017600 -0.000001418 0.000019895 11 1 0.000017590 0.000001420 0.000019887 12 1 -0.000010728 0.000001014 -0.000012643 13 1 -0.000032295 0.000001000 -0.000047487 14 1 -0.000032295 -0.000000999 -0.000047500 15 8 0.000839247 -0.000000310 0.000669849 16 8 0.000053004 0.000000046 0.000188035 17 16 0.000630726 0.000000146 0.001102807 18 1 -0.000039106 -0.000001486 -0.000052864 19 1 -0.000039098 0.000001487 -0.000052848 ------------------------------------------------------------------- Cartesian Forces: Max 0.001102807 RMS 0.000267477 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 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 45 Maximum DWI gradient std dev = 0.004651737 at pt 95 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 8.30283 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.814939 -0.744087 -0.852044 2 6 0 -0.815104 0.744333 -0.851849 3 6 0 -1.905711 1.416463 -0.124660 4 6 0 -2.873870 0.728852 0.510546 5 6 0 -2.873667 -0.729423 0.510416 6 6 0 -1.905333 -1.416651 -0.124938 7 6 0 0.128437 -1.471242 -1.474521 8 6 0 0.128171 1.471860 -1.474043 9 1 0 -1.891269 2.506635 -0.129509 10 1 0 -3.680951 1.228659 1.044694 11 1 0 -3.680595 -1.229549 1.044496 12 1 0 -1.890591 -2.506818 -0.129986 13 1 0 0.138485 -2.551579 -1.477672 14 1 0 0.137980 2.552201 -1.476906 15 8 0 1.624016 -0.000063 2.024736 16 8 0 3.154586 -0.000053 -0.125255 17 16 0 1.995450 0.000003 0.670601 18 1 0 0.944632 1.047055 -2.041658 19 1 0 0.944750 -1.046107 -2.042103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488420 0.000000 3 C 2.527222 1.473087 0.000000 4 C 2.874960 2.468780 1.346710 0.000000 5 C 2.468780 2.874961 2.438255 1.458275 0.000000 6 C 1.473087 2.527222 2.833115 2.438255 1.346710 7 C 1.343945 2.487320 3.781365 4.218382 3.674629 8 C 2.487320 1.343945 2.441430 3.674630 4.218383 9 H 3.499676 2.187604 1.090278 2.129715 3.441901 10 H 3.962747 3.470522 2.134042 1.089266 2.184318 11 H 3.470522 3.962748 3.393895 2.184318 1.089266 12 H 2.187605 3.499677 3.923314 3.441900 2.129715 13 H 2.137161 3.487696 4.664198 4.877348 4.042995 14 H 3.487695 2.137159 2.700952 4.042994 4.877347 15 O 3.844209 3.844240 4.368687 4.801569 4.801488 16 O 4.103528 4.103717 5.254819 6.105557 6.105399 17 S 3.281829 3.281935 4.225856 4.926166 4.926055 18 H 2.778392 2.145684 3.454823 4.603907 4.924263 19 H 2.145685 2.778393 4.226815 4.924262 4.603906 6 7 8 9 10 6 C 0.000000 7 C 2.441429 0.000000 8 C 3.781365 2.943102 0.000000 9 H 3.923314 4.659589 2.637550 0.000000 10 H 3.393895 5.305407 4.573029 2.492977 0.000000 11 H 2.134042 4.573028 5.305407 4.305699 2.458208 12 H 1.090278 2.637549 4.659589 5.013452 4.305699 13 H 2.700953 1.080389 4.023454 5.614532 5.936381 14 H 4.664197 4.023454 1.080389 2.436268 4.763870 15 O 4.368539 4.079942 4.079898 4.825095 5.532894 16 O 5.254478 3.625258 3.625596 5.634195 7.042945 17 S 4.225625 3.201851 3.201967 4.693609 5.819885 18 H 4.226815 2.707330 1.081321 3.718739 5.563683 19 H 3.454823 1.081322 2.707333 4.931835 6.008326 11 12 13 14 15 11 H 0.000000 12 H 2.492977 0.000000 13 H 4.763871 2.436270 0.000000 14 H 5.936380 5.614531 5.103780 0.000000 15 O 5.532758 4.824842 4.580818 4.580813 0.000000 16 O 7.042704 5.633623 4.175666 4.176227 2.639149 17 S 5.819715 4.693229 3.817586 3.817813 1.404153 18 H 6.008328 4.931835 3.730700 1.798637 4.253656 19 H 5.563682 3.718740 1.798637 3.730703 4.253797 16 17 18 19 16 O 0.000000 17 S 1.406052 0.000000 18 H 3.106917 3.091421 0.000000 19 H 3.106753 3.091452 2.093162 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5720368 0.6080654 0.6029676 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9642307636 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000360 0.000000 -0.000498 Rot= 1.000000 0.000000 -0.000073 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116032824292E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.93D-05 Max=9.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.89D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.93D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.21D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.53D-08 Max=3.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.87D-09 Max=7.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000239999 -0.000005160 -0.000321593 2 6 -0.000239988 0.000005191 -0.000321609 3 6 -0.000111010 -0.000008872 -0.000117856 4 6 0.000039691 0.000006016 0.000083875 5 6 0.000039656 -0.000005985 0.000083813 6 6 -0.000111083 0.000008898 -0.000117932 7 6 -0.000361414 0.000009636 -0.000495335 8 6 -0.000361433 -0.000009622 -0.000495448 9 1 -0.000010180 -0.000000963 -0.000011907 10 1 0.000016459 -0.000001354 0.000018239 11 1 0.000016449 0.000001356 0.000018229 12 1 -0.000010192 0.000000966 -0.000011920 13 1 -0.000031016 0.000000885 -0.000044960 14 1 -0.000031017 -0.000000884 -0.000044972 15 8 0.000816316 -0.000000304 0.000642188 16 8 0.000043324 0.000000036 0.000174950 17 16 0.000611429 0.000000159 0.001063373 18 1 -0.000038001 -0.000001222 -0.000050575 19 1 -0.000037993 0.000001223 -0.000050561 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063373 RMS 0.000257376 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 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 43 Maximum DWI gradient std dev = 0.004736326 at pt 95 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 8.54706 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.820347 -0.744079 -0.859284 2 6 0 -0.820513 0.744325 -0.859089 3 6 0 -1.908106 1.416459 -0.127383 4 6 0 -2.873184 0.728856 0.512497 5 6 0 -2.872982 -0.729426 0.512366 6 6 0 -1.907730 -1.416646 -0.127663 7 6 0 0.120363 -1.471145 -1.485810 8 6 0 0.120097 1.471764 -1.485335 9 1 0 -1.893955 2.506628 -0.132712 10 1 0 -3.677823 1.228651 1.050317 11 1 0 -3.677469 -1.229541 1.050116 12 1 0 -1.893279 -2.506811 -0.133193 13 1 0 0.130232 -2.551447 -1.489712 14 1 0 0.129727 2.552069 -1.488949 15 8 0 1.637803 -0.000069 2.036017 16 8 0 3.155476 -0.000052 -0.122512 17 16 0 2.000618 0.000004 0.679519 18 1 0 0.934915 1.046521 -2.054951 19 1 0 0.935035 -1.045572 -2.055392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488404 0.000000 3 C 2.527216 1.473098 0.000000 4 C 2.874971 2.468795 1.346707 0.000000 5 C 2.468794 2.874972 2.438254 1.458282 0.000000 6 C 1.473098 2.527216 2.833105 2.438254 1.346707 7 C 1.343911 2.487235 3.781305 4.218360 3.674639 8 C 2.487235 1.343911 2.441454 3.674639 4.218361 9 H 3.499662 2.187605 1.090275 2.129709 3.441899 10 H 3.962752 3.470537 2.134044 1.089261 2.184313 11 H 3.470537 3.962753 3.393886 2.184314 1.089261 12 H 2.187605 3.499663 3.923302 3.441899 2.129709 13 H 2.137200 3.487652 4.664230 4.877473 4.043189 14 H 3.487651 2.137199 2.701155 4.043188 4.877472 15 O 3.870248 3.870281 4.388658 4.816788 4.816706 16 O 4.111396 4.111585 5.257983 6.105676 6.105519 17 S 3.298396 3.298500 4.235039 4.930828 4.930718 18 H 2.777915 2.145445 3.454728 4.603729 4.923940 19 H 2.145446 2.777916 4.226377 4.923939 4.603729 6 7 8 9 10 6 C 0.000000 7 C 2.441454 0.000000 8 C 3.781305 2.942910 0.000000 9 H 3.923302 4.659510 2.637600 0.000000 10 H 3.393885 5.305380 4.573055 2.492984 0.000000 11 H 2.134044 4.573054 5.305381 4.305690 2.458191 12 H 1.090275 2.637600 4.659510 5.013439 4.305690 13 H 2.701156 1.080354 4.023227 5.614527 5.936512 14 H 4.664229 4.023227 1.080354 2.436541 4.764110 15 O 4.388509 4.107306 4.107268 4.843576 5.544117 16 O 5.257644 3.637940 3.638277 5.637402 7.041251 17 S 4.234811 3.223087 3.223202 4.702189 5.821662 18 H 4.226377 2.706670 1.081307 3.718793 5.563561 19 H 3.454728 1.081308 2.706672 4.931329 6.007992 11 12 13 14 15 11 H 0.000000 12 H 2.492984 0.000000 13 H 4.764111 2.436542 0.000000 14 H 5.936511 5.614526 5.103517 0.000000 15 O 5.543980 4.843322 4.605765 4.605767 0.000000 16 O 7.041011 5.636833 4.186998 4.187557 2.638670 17 S 5.821494 4.701814 3.835859 3.836082 1.404180 18 H 6.007993 4.931329 3.729931 1.798711 4.280821 19 H 5.563561 3.718794 1.798711 3.729933 4.280957 16 17 18 19 16 O 0.000000 17 S 1.406041 0.000000 18 H 3.124184 3.115806 0.000000 19 H 3.124019 3.115837 2.092093 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5625366 0.6064658 0.5999834 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6714629974 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000363 0.000000 -0.000499 Rot= 1.000000 0.000000 -0.000072 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117174772981E-01 A.U. after 11 cycles NFock= 10 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=1.48D-02 Max=2.55D-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=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.90D-05 Max=9.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.89D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.19D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.49D-08 Max=3.16D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.20D-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 -0.000230773 -0.000005132 -0.000307292 2 6 -0.000230757 0.000005161 -0.000307301 3 6 -0.000106876 -0.000008580 -0.000113306 4 6 0.000035449 0.000005691 0.000075390 5 6 0.000035418 -0.000005661 0.000075333 6 6 -0.000106947 0.000008604 -0.000113379 7 6 -0.000348275 0.000009050 -0.000472662 8 6 -0.000348299 -0.000009039 -0.000472771 9 1 -0.000009713 -0.000000922 -0.000011291 10 1 0.000015460 -0.000001295 0.000016784 11 1 0.000015451 0.000001297 0.000016777 12 1 -0.000009724 0.000000925 -0.000011302 13 1 -0.000029832 0.000000792 -0.000042674 14 1 -0.000029831 -0.000000791 -0.000042685 15 8 0.000795282 -0.000000295 0.000616523 16 8 0.000034676 0.000000021 0.000163787 17 16 0.000593186 0.000000172 0.001026901 18 1 -0.000036951 -0.000001007 -0.000048423 19 1 -0.000036944 0.000001008 -0.000048409 ------------------------------------------------------------------- Cartesian Forces: Max 0.001026901 RMS 0.000248119 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 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 45 Maximum DWI gradient std dev = 0.004841193 at pt 95 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 8.79129 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.825758 -0.744070 -0.866471 2 6 0 -0.825923 0.744317 -0.866277 3 6 0 -1.910510 1.416453 -0.130103 4 6 0 -2.872557 0.728859 0.514328 5 6 0 -2.872356 -0.729429 0.514196 6 6 0 -1.910136 -1.416639 -0.130385 7 6 0 0.112284 -1.471059 -1.497008 8 6 0 0.112017 1.471679 -1.496535 9 1 0 -1.896628 2.506620 -0.135873 10 1 0 -3.674786 1.228643 1.055737 11 1 0 -3.674433 -1.229532 1.055533 12 1 0 -1.895956 -2.506802 -0.136357 13 1 0 0.121986 -2.551327 -1.501594 14 1 0 0.121481 2.551950 -1.500834 15 8 0 1.651753 -0.000074 2.047301 16 8 0 3.156266 -0.000052 -0.119863 17 16 0 2.005818 0.000006 0.688465 18 1 0 0.925141 1.046033 -2.068244 19 1 0 0.925262 -1.045084 -2.068680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488386 0.000000 3 C 2.527208 1.473108 0.000000 4 C 2.874981 2.468810 1.346704 0.000000 5 C 2.468810 2.874982 2.438253 1.458288 0.000000 6 C 1.473108 2.527209 2.833092 2.438252 1.346704 7 C 1.343880 2.487156 3.781250 4.218340 3.674647 8 C 2.487156 1.343880 2.441476 3.674648 4.218341 9 H 3.499646 2.187605 1.090271 2.129703 3.441896 10 H 3.962757 3.470551 2.134047 1.089255 2.184309 11 H 3.470551 3.962757 3.393876 2.184309 1.089255 12 H 2.187605 3.499647 3.923287 3.441896 2.129703 13 H 2.137236 3.487610 4.664258 4.877587 4.043366 14 H 3.487610 2.137235 2.701341 4.043365 4.877586 15 O 3.896365 3.896400 4.408781 4.832259 4.832177 16 O 4.119163 4.119350 5.261065 6.105753 6.105596 17 S 3.315011 3.315114 4.244290 4.935595 4.935487 18 H 2.777476 2.145223 3.454637 4.603563 4.923641 19 H 2.145224 2.777477 4.225973 4.923641 4.603563 6 7 8 9 10 6 C 0.000000 7 C 2.441475 0.000000 8 C 3.781250 2.942738 0.000000 9 H 3.923287 4.659437 2.637643 0.000000 10 H 3.393876 5.305355 4.573077 2.492991 0.000000 11 H 2.134047 4.573076 5.305356 4.305680 2.458176 12 H 1.090271 2.637643 4.659437 5.013423 4.305679 13 H 2.701342 1.080321 4.023021 5.614520 5.936631 14 H 4.664257 4.023021 1.080321 2.436789 4.764329 15 O 4.408630 4.134718 4.134685 4.862178 5.555624 16 O 5.260728 3.650509 3.650845 5.640515 7.039531 17 S 4.244066 3.244349 3.244461 4.710811 5.823547 18 H 4.225973 2.706067 1.081294 3.718838 5.563446 19 H 3.454638 1.081294 2.706069 4.930863 6.007683 11 12 13 14 15 11 H 0.000000 12 H 2.492991 0.000000 13 H 4.764330 2.436790 0.000000 14 H 5.936631 5.614518 5.103277 0.000000 15 O 5.555486 4.861922 4.630738 4.630747 0.000000 16 O 7.039292 5.639948 4.198218 4.198775 2.638212 17 S 5.823380 4.710441 3.854151 3.854370 1.404207 18 H 6.007684 4.930863 3.729229 1.798780 4.308133 19 H 5.563446 3.718839 1.798779 3.729231 4.308263 16 17 18 19 16 O 0.000000 17 S 1.406031 0.000000 18 H 3.141400 3.140299 0.000000 19 H 3.141235 3.140328 2.091117 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5532227 0.6048374 0.5970043 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3804825191 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000366 0.000000 -0.000498 Rot= 1.000000 0.000000 -0.000071 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118274440950E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.40D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.86D-05 Max=9.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.85D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.16D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.46D-08 Max=3.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.77D-09 Max=7.14D-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 -0.000222301 -0.000005108 -0.000294242 2 6 -0.000222289 0.000005135 -0.000294256 3 6 -0.000103182 -0.000008311 -0.000109267 4 6 0.000031808 0.000005428 0.000067921 5 6 0.000031775 -0.000005400 0.000067865 6 6 -0.000103248 0.000008333 -0.000109332 7 6 -0.000336002 0.000008583 -0.000451764 8 6 -0.000336020 -0.000008574 -0.000451864 9 1 -0.000009308 -0.000000888 -0.000010761 10 1 0.000014581 -0.000001244 0.000015495 11 1 0.000014573 0.000001246 0.000015487 12 1 -0.000009318 0.000000890 -0.000010771 13 1 -0.000028725 0.000000719 -0.000040595 14 1 -0.000028726 -0.000000718 -0.000040606 15 8 0.000775709 -0.000000292 0.000592442 16 8 0.000026831 0.000000011 0.000154153 17 16 0.000575706 0.000000187 0.000992836 18 1 -0.000035935 -0.000000831 -0.000046376 19 1 -0.000035928 0.000000832 -0.000046363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000992836 RMS 0.000239532 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 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 45 Maximum DWI gradient std dev = 0.004969583 at pt 95 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 9.03552 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.831172 -0.744060 -0.873612 2 6 0 -0.831337 0.744307 -0.873417 3 6 0 -1.912924 1.416446 -0.132825 4 6 0 -2.871984 0.728862 0.516049 5 6 0 -2.871784 -0.729431 0.515915 6 6 0 -1.912551 -1.416632 -0.133109 7 6 0 0.104202 -1.470981 -1.508116 8 6 0 0.103935 1.471601 -1.507646 9 1 0 -1.899295 2.506611 -0.139002 10 1 0 -3.671829 1.228636 1.060972 11 1 0 -3.671478 -1.229525 1.060765 12 1 0 -1.898625 -2.506792 -0.139489 13 1 0 0.113750 -2.551216 -1.513324 14 1 0 0.113245 2.551839 -1.512568 15 8 0 1.665863 -0.000079 2.058583 16 8 0 3.156959 -0.000052 -0.117298 17 16 0 2.011046 0.000008 0.697433 18 1 0 0.915321 1.045585 -2.081520 19 1 0 0.915443 -1.044636 -2.081952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488367 0.000000 3 C 2.527199 1.473118 0.000000 4 C 2.874990 2.468825 1.346702 0.000000 5 C 2.468825 2.874991 2.438250 1.458293 0.000000 6 C 1.473118 2.527200 2.833077 2.438250 1.346702 7 C 1.343851 2.487082 3.781197 4.218322 3.674655 8 C 2.487082 1.343851 2.441494 3.674656 4.218322 9 H 3.499629 2.187605 1.090268 2.129697 3.441892 10 H 3.962761 3.470566 2.134050 1.089250 2.184304 11 H 3.470566 3.962761 3.393866 2.184304 1.089250 12 H 2.187605 3.499629 3.923270 3.441892 2.129697 13 H 2.137270 3.487570 4.664282 4.877692 4.043529 14 H 3.487569 2.137269 2.701512 4.043529 4.877691 15 O 3.922557 3.922594 4.429055 4.847971 4.847888 16 O 4.126833 4.127020 5.264069 6.105784 6.105628 17 S 3.331670 3.331771 4.253607 4.940457 4.940350 18 H 2.777069 2.145016 3.454551 4.603408 4.923364 19 H 2.145017 2.777069 4.225598 4.923364 4.603408 6 7 8 9 10 6 C 0.000000 7 C 2.441494 0.000000 8 C 3.781197 2.942582 0.000000 9 H 3.923270 4.659368 2.637681 0.000000 10 H 3.393866 5.305332 4.573097 2.492997 0.000000 11 H 2.134050 4.573097 5.305333 4.305669 2.458161 12 H 1.090268 2.637681 4.659368 5.013404 4.305669 13 H 2.701513 1.080290 4.022833 5.614511 5.936741 14 H 4.664281 4.022833 1.080290 2.437015 4.764531 15 O 4.428903 4.162172 4.162144 4.880904 5.567398 16 O 5.263733 3.662967 3.663302 5.643539 7.037779 17 S 4.253385 3.265626 3.265736 4.719476 5.825526 18 H 4.225598 2.705514 1.081281 3.718876 5.563336 19 H 3.454551 1.081282 2.705516 4.930432 6.007396 11 12 13 14 15 11 H 0.000000 12 H 2.492997 0.000000 13 H 4.764532 2.437017 0.000000 14 H 5.936740 5.614510 5.103055 0.000000 15 O 5.567260 4.880646 4.655736 4.655752 0.000000 16 O 7.037542 5.642975 4.209329 4.209884 2.637769 17 S 5.825362 4.719112 3.872457 3.872673 1.404236 18 H 6.007396 4.930432 3.728584 1.798843 4.335571 19 H 5.563336 3.718877 1.798843 3.728586 4.335696 16 17 18 19 16 O 0.000000 17 S 1.406024 0.000000 18 H 3.158554 3.164874 0.000000 19 H 3.158387 3.164903 2.090220 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5440946 0.6031814 0.5940315 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.0913758448 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000368 0.000000 -0.000498 Rot= 1.000000 0.000000 -0.000070 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119334791080E-01 A.U. after 11 cycles NFock= 10 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=1.48D-02 Max=2.55D-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=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.81D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.14D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.42D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.71D-09 Max=7.06D-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 -0.000214444 -0.000005053 -0.000282197 2 6 -0.000214432 0.000005078 -0.000282205 3 6 -0.000099807 -0.000008066 -0.000105632 4 6 0.000028647 0.000005192 0.000061284 5 6 0.000028617 -0.000005166 0.000061236 6 6 -0.000099872 0.000008089 -0.000105695 7 6 -0.000324348 0.000008194 -0.000432266 8 6 -0.000324368 -0.000008187 -0.000432366 9 1 -0.000008943 -0.000000857 -0.000010296 10 1 0.000013804 -0.000001201 0.000014343 11 1 0.000013796 0.000001203 0.000014336 12 1 -0.000008954 0.000000859 -0.000010307 13 1 -0.000027681 0.000000659 -0.000038679 14 1 -0.000027681 -0.000000658 -0.000038689 15 8 0.000757197 -0.000000290 0.000569589 16 8 0.000019579 0.000000001 0.000145699 17 16 0.000558765 0.000000203 0.000960684 18 1 -0.000034941 -0.000000689 -0.000044425 19 1 -0.000034934 0.000000690 -0.000044412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960684 RMS 0.000231465 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 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 47 Maximum DWI gradient std dev = 0.005118537 at pt 95 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 9.27975 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.836591 -0.744050 -0.880708 2 6 0 -0.836755 0.744297 -0.880514 3 6 0 -1.915349 1.416438 -0.135553 4 6 0 -2.871460 0.728864 0.517667 5 6 0 -2.871260 -0.729433 0.517532 6 6 0 -1.914978 -1.416623 -0.135839 7 6 0 0.096122 -1.470908 -1.519134 8 6 0 0.095854 1.471529 -1.518666 9 1 0 -1.901959 2.506601 -0.142109 10 1 0 -3.668944 1.228629 1.066036 11 1 0 -3.668595 -1.229517 1.065827 12 1 0 -1.901291 -2.506782 -0.142599 13 1 0 0.105527 -2.551113 -1.524911 14 1 0 0.105021 2.551736 -1.524158 15 8 0 1.680132 -0.000085 2.069859 16 8 0 3.157555 -0.000052 -0.114808 17 16 0 2.016297 0.000010 0.706423 18 1 0 0.905465 1.045170 -2.094768 19 1 0 0.905589 -1.044221 -2.095195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488347 0.000000 3 C 2.527188 1.473128 0.000000 4 C 2.874999 2.468840 1.346700 0.000000 5 C 2.468840 2.875000 2.438246 1.458297 0.000000 6 C 1.473128 2.527189 2.833061 2.438246 1.346700 7 C 1.343824 2.487012 3.781148 4.218305 3.674663 8 C 2.487012 1.343824 2.441511 3.674664 4.218306 9 H 3.499610 2.187605 1.090266 2.129691 3.441887 10 H 3.962764 3.470581 2.134053 1.089245 2.184299 11 H 3.470580 3.962765 3.393857 2.184299 1.089245 12 H 2.187605 3.499610 3.923251 3.441887 2.129691 13 H 2.137302 3.487531 4.664302 4.877789 4.043681 14 H 3.487530 2.137301 2.701670 4.043680 4.877788 15 O 3.948826 3.948864 4.449479 4.863913 4.863829 16 O 4.134408 4.134594 5.266994 6.105764 6.105609 17 S 3.348369 3.348468 4.262984 4.945404 4.945299 18 H 2.776689 2.144823 3.454469 4.603262 4.923106 19 H 2.144824 2.776690 4.225249 4.923106 4.603262 6 7 8 9 10 6 C 0.000000 7 C 2.441511 0.000000 8 C 3.781148 2.942437 0.000000 9 H 3.923251 4.659303 2.637715 0.000000 10 H 3.393856 5.305311 4.573116 2.493003 0.000000 11 H 2.134053 4.573116 5.305312 4.305658 2.458146 12 H 1.090265 2.637715 4.659303 5.013383 4.305658 13 H 2.701671 1.080261 4.022658 5.614500 5.936842 14 H 4.664301 4.022658 1.080261 2.437225 4.764717 15 O 4.449325 4.189664 4.189642 4.899760 5.579428 16 O 5.266659 3.675312 3.675646 5.646479 7.035989 17 S 4.262766 3.286910 3.287018 4.728185 5.827589 18 H 4.225248 2.705002 1.081270 3.718909 5.563232 19 H 3.454469 1.081270 2.705004 4.930031 6.007127 11 12 13 14 15 11 H 0.000000 12 H 2.493003 0.000000 13 H 4.764718 2.437226 0.000000 14 H 5.936841 5.614499 5.102849 0.000000 15 O 5.579289 4.899499 4.680758 4.680782 0.000000 16 O 7.035752 5.645918 4.220329 4.220883 2.637338 17 S 5.827427 4.727826 3.890774 3.890986 1.404267 18 H 6.007128 4.930031 3.727987 1.798902 4.363116 19 H 5.563232 3.718910 1.798902 3.727989 4.363234 16 17 18 19 16 O 0.000000 17 S 1.406019 0.000000 18 H 3.175631 3.189510 0.000000 19 H 3.175464 3.189538 2.089390 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5351515 0.6014987 0.5910661 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.8042243074 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000370 0.000000 -0.000497 Rot= 1.000000 0.000000 -0.000069 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120358091651E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.80D-05 Max=8.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=5.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.77D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.11D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.38D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.66D-09 Max=6.99D-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 -0.000207021 -0.000005002 -0.000270909 2 6 -0.000207008 0.000005026 -0.000270920 3 6 -0.000096681 -0.000007845 -0.000102301 4 6 0.000025895 0.000004999 0.000055328 5 6 0.000025866 -0.000004974 0.000055280 6 6 -0.000096742 0.000007864 -0.000102360 7 6 -0.000313163 0.000007877 -0.000413870 8 6 -0.000313184 -0.000007872 -0.000413962 9 1 -0.000008615 -0.000000831 -0.000009887 10 1 0.000013104 -0.000001161 0.000013293 11 1 0.000013096 0.000001163 0.000013286 12 1 -0.000008625 0.000000833 -0.000009896 13 1 -0.000026678 0.000000611 -0.000036892 14 1 -0.000026678 -0.000000611 -0.000036902 15 8 0.000739425 -0.000000289 0.000547665 16 8 0.000012761 -0.000000009 0.000138136 17 16 0.000542146 0.000000218 0.000929990 18 1 -0.000033952 -0.000000571 -0.000042545 19 1 -0.000033946 0.000000572 -0.000042534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000929990 RMS 0.000223788 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 47 Maximum DWI gradient std dev = 0.005290448 at pt 95 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 9.52398 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.842013 -0.744039 -0.887765 2 6 0 -0.842178 0.744287 -0.887571 3 6 0 -1.917787 1.416429 -0.138291 4 6 0 -2.870979 0.728867 0.519188 5 6 0 -2.870781 -0.729434 0.519052 6 6 0 -1.917417 -1.416614 -0.138578 7 6 0 0.088045 -1.470840 -1.530063 8 6 0 0.087777 1.471461 -1.529598 9 1 0 -1.904624 2.506591 -0.145202 10 1 0 -3.666125 1.228623 1.070941 11 1 0 -3.665778 -1.229510 1.070729 12 1 0 -1.903959 -2.506771 -0.145696 13 1 0 0.097319 -2.551016 -1.536361 14 1 0 0.096813 2.551640 -1.535611 15 8 0 1.694558 -0.000091 2.081127 16 8 0 3.158051 -0.000052 -0.112388 17 16 0 2.021565 0.000012 0.715431 18 1 0 0.895582 1.044783 -2.107974 19 1 0 0.895707 -1.043834 -2.108397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488325 0.000000 3 C 2.527176 1.473137 0.000000 4 C 2.875008 2.468855 1.346698 0.000000 5 C 2.468855 2.875008 2.438243 1.458301 0.000000 6 C 1.473137 2.527177 2.833044 2.438242 1.346698 7 C 1.343800 2.486946 3.781100 4.218290 3.674671 8 C 2.486945 1.343800 2.441527 3.674672 4.218290 9 H 3.499590 2.187605 1.090263 2.129686 3.441882 10 H 3.962767 3.470595 2.134057 1.089240 2.184294 11 H 3.470594 3.962768 3.393847 2.184294 1.089240 12 H 2.187606 3.499590 3.923231 3.441882 2.129685 13 H 2.137332 3.487492 4.664319 4.877879 4.043822 14 H 3.487491 2.137331 2.701818 4.043822 4.877879 15 O 3.975169 3.975210 4.470054 4.880078 4.879994 16 O 4.141889 4.142074 5.269841 6.105687 6.105533 17 S 3.365105 3.365201 4.272420 4.950427 4.950324 18 H 2.776334 2.144642 3.454391 4.603126 4.922865 19 H 2.144643 2.776335 4.224922 4.922865 4.603126 6 7 8 9 10 6 C 0.000000 7 C 2.441526 0.000000 8 C 3.781100 2.942301 0.000000 9 H 3.923231 4.659241 2.637747 0.000000 10 H 3.393846 5.305291 4.573134 2.493009 0.000000 11 H 2.134057 4.573133 5.305292 4.305647 2.458133 12 H 1.090263 2.637746 4.659241 5.013361 4.305647 13 H 2.701819 1.080234 4.022493 5.614488 5.936935 14 H 4.664318 4.022493 1.080233 2.437420 4.764891 15 O 4.469898 4.217189 4.217172 4.918750 5.591703 16 O 5.269508 3.687541 3.687874 5.649337 7.034152 17 S 4.272206 3.308194 3.308300 4.736938 5.829725 18 H 4.224921 2.704525 1.081259 3.718939 5.563135 19 H 3.454392 1.081260 2.704527 4.929655 6.006876 11 12 13 14 15 11 H 0.000000 12 H 2.493009 0.000000 13 H 4.764892 2.437421 0.000000 14 H 5.936934 5.614487 5.102655 0.000000 15 O 5.591563 4.918487 4.705806 4.705838 0.000000 16 O 7.033916 5.648778 4.231217 4.231770 2.636914 17 S 5.829565 4.736585 3.909096 3.909305 1.404300 18 H 6.006876 4.929655 3.727429 1.798958 4.390750 19 H 5.563135 3.718939 1.798957 3.727431 4.390863 16 17 18 19 16 O 0.000000 17 S 1.406017 0.000000 18 H 3.192618 3.214187 0.000000 19 H 3.192450 3.214215 2.088616 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5263926 0.5997906 0.5881092 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.5191050851 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000372 0.000000 -0.000496 Rot= 1.000000 0.000000 -0.000068 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121346020899E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-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=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=8.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.73D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.34D-08 Max=2.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.61D-09 Max=6.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000199908 -0.000004947 -0.000260204 2 6 -0.000199894 0.000004969 -0.000260210 3 6 -0.000093726 -0.000007643 -0.000099183 4 6 0.000023468 0.000004851 0.000049906 5 6 0.000023439 -0.000004826 0.000049861 6 6 -0.000093787 0.000007661 -0.000099237 7 6 -0.000302282 0.000007601 -0.000396292 8 6 -0.000302304 -0.000007598 -0.000396384 9 1 -0.000008316 -0.000000807 -0.000009520 10 1 0.000012466 -0.000001125 0.000012327 11 1 0.000012459 0.000001127 0.000012321 12 1 -0.000008325 0.000000809 -0.000009530 13 1 -0.000025701 0.000000574 -0.000035202 14 1 -0.000025701 -0.000000574 -0.000035211 15 8 0.000722119 -0.000000289 0.000526400 16 8 0.000006228 -0.000000020 0.000131232 17 16 0.000525684 0.000000236 0.000900367 18 1 -0.000032963 -0.000000476 -0.000040727 19 1 -0.000032956 0.000000476 -0.000040716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900367 RMS 0.000216389 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 47 Maximum DWI gradient std dev = 0.005490135 at pt 95 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 9.76821 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.847440 -0.744027 -0.894782 2 6 0 -0.847604 0.744276 -0.894589 3 6 0 -1.920238 1.416420 -0.141041 4 6 0 -2.870540 0.728868 0.520618 5 6 0 -2.870342 -0.729435 0.520481 6 6 0 -1.919869 -1.416605 -0.141329 7 6 0 0.079976 -1.470775 -1.540903 8 6 0 0.079708 1.471396 -1.540440 9 1 0 -1.907293 2.506579 -0.148290 10 1 0 -3.663366 1.228616 1.075696 11 1 0 -3.663020 -1.229503 1.075482 12 1 0 -1.906631 -2.506759 -0.148787 13 1 0 0.089129 -2.550923 -1.547679 14 1 0 0.088623 2.551547 -1.546932 15 8 0 1.709144 -0.000097 2.092384 16 8 0 3.158445 -0.000053 -0.110033 17 16 0 2.026847 0.000015 0.724456 18 1 0 0.885682 1.044419 -2.121127 19 1 0 0.885808 -1.043470 -2.121546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488303 0.000000 3 C 2.527163 1.473145 0.000000 4 C 2.875015 2.468870 1.346697 0.000000 5 C 2.468870 2.875016 2.438238 1.458304 0.000000 6 C 1.473145 2.527164 2.833025 2.438238 1.346697 7 C 1.343777 2.486881 3.781054 4.218275 3.674679 8 C 2.486881 1.343777 2.441542 3.674680 4.218276 9 H 3.499569 2.187606 1.090260 2.129681 3.441876 10 H 3.962770 3.470608 2.134060 1.089235 2.184288 11 H 3.470608 3.962770 3.393837 2.184289 1.089235 12 H 2.187606 3.499569 3.923211 3.441876 2.129680 13 H 2.137361 3.487453 4.664333 4.877964 4.043956 14 H 3.487453 2.137359 2.701956 4.043955 4.877963 15 O 4.001589 4.001632 4.490781 4.896462 4.896377 16 O 4.149270 4.149455 5.272606 6.105547 6.105393 17 S 3.381872 3.381967 4.281912 4.955520 4.955418 18 H 2.776000 2.144473 3.454318 4.602998 4.922639 19 H 2.144473 2.776001 4.224614 4.922639 4.602998 6 7 8 9 10 6 C 0.000000 7 C 2.441541 0.000000 8 C 3.781054 2.942172 0.000000 9 H 3.923211 4.659180 2.637776 0.000000 10 H 3.393837 5.305272 4.573151 2.493015 0.000000 11 H 2.134060 4.573151 5.305273 4.305637 2.458119 12 H 1.090260 2.637775 4.659180 5.013339 4.305636 13 H 2.701957 1.080208 4.022337 5.614475 5.937022 14 H 4.664332 4.022337 1.080208 2.437602 4.765055 15 O 4.490624 4.244744 4.244733 4.937881 5.604217 16 O 5.272274 3.699646 3.699979 5.652112 7.032260 17 S 4.281701 3.329472 3.329575 4.745736 5.831925 18 H 4.224613 2.704076 1.081249 3.718966 5.563042 19 H 3.454318 1.081250 2.704078 4.929301 6.006640 11 12 13 14 15 11 H 0.000000 12 H 2.493015 0.000000 13 H 4.765056 2.437603 0.000000 14 H 5.937022 5.614474 5.102471 0.000000 15 O 5.604077 4.937614 4.730879 4.730919 0.000000 16 O 7.032025 5.651555 4.241988 4.242540 2.636496 17 S 5.831768 4.745389 3.927421 3.927625 1.404336 18 H 6.006640 4.929301 3.726906 1.799010 4.418458 19 H 5.563042 3.718967 1.799009 3.726907 4.418565 16 17 18 19 16 O 0.000000 17 S 1.406018 0.000000 18 H 3.209497 3.238886 0.000000 19 H 3.209328 3.238914 2.087890 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5178171 0.5980578 0.5851619 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.2360915756 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000373 0.000000 -0.000495 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122299765547E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.73D-05 Max=8.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.78D-06 Max=5.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.69D-07 Max=6.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.05D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.29D-08 Max=2.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.56D-09 Max=6.82D-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 -0.000192984 -0.000004882 -0.000249885 2 6 -0.000192972 0.000004903 -0.000249894 3 6 -0.000090894 -0.000007446 -0.000096232 4 6 0.000021285 0.000004685 0.000044918 5 6 0.000021256 -0.000004662 0.000044872 6 6 -0.000090952 0.000007463 -0.000096284 7 6 -0.000291572 0.000007367 -0.000379328 8 6 -0.000291592 -0.000007365 -0.000379415 9 1 -0.000008033 -0.000000787 -0.000009180 10 1 0.000011877 -0.000001092 0.000011428 11 1 0.000011870 0.000001094 0.000011423 12 1 -0.000008043 0.000000788 -0.000009190 13 1 -0.000024755 0.000000541 -0.000033598 14 1 -0.000024756 -0.000000541 -0.000033607 15 8 0.000705056 -0.000000290 0.000505535 16 8 -0.000000163 -0.000000031 0.000124812 17 16 0.000509281 0.000000254 0.000871514 18 1 -0.000031960 -0.000000391 -0.000038951 19 1 -0.000031952 0.000000392 -0.000038939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871514 RMS 0.000209181 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 47 Maximum DWI gradient std dev = 0.005715710 at pt 95 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 10.01244 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.852870 -0.744015 -0.901763 2 6 0 -0.853034 0.744264 -0.901570 3 6 0 -1.922703 1.416411 -0.143805 4 6 0 -2.870139 0.728870 0.521960 5 6 0 -2.869942 -0.729436 0.521822 6 6 0 -1.922335 -1.416595 -0.144096 7 6 0 0.071919 -1.470713 -1.551652 8 6 0 0.071650 1.471334 -1.551192 9 1 0 -1.909970 2.506568 -0.151377 10 1 0 -3.660663 1.228610 1.080308 11 1 0 -3.660319 -1.229496 1.080092 12 1 0 -1.909311 -2.506747 -0.151878 13 1 0 0.080961 -2.550834 -1.558869 14 1 0 0.080455 2.551459 -1.558125 15 8 0 1.723891 -0.000103 2.103628 16 8 0 3.158731 -0.000054 -0.107742 17 16 0 2.032139 0.000018 0.733499 18 1 0 0.875774 1.044076 -2.134216 19 1 0 0.875902 -1.043127 -2.134631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488279 0.000000 3 C 2.527149 1.473153 0.000000 4 C 2.875022 2.468884 1.346697 0.000000 5 C 2.468884 2.875023 2.438234 1.458306 0.000000 6 C 1.473153 2.527150 2.833007 2.438233 1.346697 7 C 1.343756 2.486818 3.781009 4.218262 3.674688 8 C 2.486818 1.343756 2.441556 3.674688 4.218263 9 H 3.499547 2.187606 1.090257 2.129676 3.441870 10 H 3.962772 3.470622 2.134064 1.089230 2.184283 11 H 3.470621 3.962772 3.393827 2.184283 1.089230 12 H 2.187606 3.499547 3.923189 3.441869 2.129676 13 H 2.137387 3.487415 4.664345 4.878043 4.044082 14 H 3.487414 2.137386 2.702087 4.044081 4.878042 15 O 4.028086 4.028131 4.511664 4.913063 4.912977 16 O 4.156547 4.156732 5.275286 6.105336 6.105182 17 S 3.398668 3.398761 4.291458 4.960676 4.960576 18 H 2.775683 2.144313 3.454249 4.602878 4.922425 19 H 2.144314 2.775684 4.224323 4.922425 4.602878 6 7 8 9 10 6 C 0.000000 7 C 2.441556 0.000000 8 C 3.781010 2.942047 0.000000 9 H 3.923190 4.659122 2.637804 0.000000 10 H 3.393827 5.305255 4.573168 2.493020 0.000000 11 H 2.134064 4.573168 5.305255 4.305626 2.458106 12 H 1.090257 2.637803 4.659122 5.013315 4.305626 13 H 2.702088 1.080183 4.022186 5.614460 5.937105 14 H 4.664344 4.022186 1.080183 2.437775 4.765210 15 O 4.511505 4.272327 4.272322 4.957156 5.616969 16 O 5.274955 3.711620 3.711953 5.654802 7.030306 17 S 4.291251 3.350736 3.350836 4.754580 5.834185 18 H 4.224322 2.703651 1.081240 3.718992 5.562955 19 H 3.454250 1.081241 2.703652 4.928966 6.006417 11 12 13 14 15 11 H 0.000000 12 H 2.493020 0.000000 13 H 4.765211 2.437776 0.000000 14 H 5.937104 5.614459 5.102293 0.000000 15 O 5.616828 4.956887 4.755979 4.756026 0.000000 16 O 7.030072 5.654247 4.252636 4.253188 2.636081 17 S 5.834030 4.754239 3.945744 3.945943 1.404375 18 H 6.006417 4.928966 3.726410 1.799059 4.446226 19 H 5.562956 3.718992 1.799059 3.726412 4.446327 16 17 18 19 16 O 0.000000 17 S 1.406022 0.000000 18 H 3.226251 3.263591 0.000000 19 H 3.226079 3.263619 2.087203 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5094243 0.5963014 0.5822252 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.9552575663 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000375 0.000000 -0.000494 Rot= 1.000000 0.000000 -0.000066 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123220114375E-01 A.U. after 11 cycles NFock= 10 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=1.48D-02 Max=2.55D-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=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.69D-05 Max=8.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.76D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.65D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.23D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.50D-09 Max=6.74D-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 -0.000186174 -0.000004793 -0.000239850 2 6 -0.000186163 0.000004813 -0.000239859 3 6 -0.000088137 -0.000007258 -0.000093376 4 6 0.000019289 0.000004541 0.000040270 5 6 0.000019262 -0.000004519 0.000040230 6 6 -0.000088196 0.000007274 -0.000093428 7 6 -0.000280935 0.000007140 -0.000362797 8 6 -0.000280956 -0.000007141 -0.000362882 9 1 -0.000007765 -0.000000766 -0.000008865 10 1 0.000011322 -0.000001064 0.000010580 11 1 0.000011315 0.000001065 0.000010574 12 1 -0.000007773 0.000000768 -0.000008873 13 1 -0.000023815 0.000000515 -0.000032049 14 1 -0.000023814 -0.000000515 -0.000032058 15 8 0.000688046 -0.000000292 0.000484975 16 8 -0.000006436 -0.000000042 0.000118696 17 16 0.000492788 0.000000274 0.000843110 18 1 -0.000030932 -0.000000323 -0.000037203 19 1 -0.000030925 0.000000322 -0.000037194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843110 RMS 0.000202088 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 47 Maximum DWI gradient std dev = 0.005959776 at pt 95 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 10.25667 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.858302 -0.744003 -0.908707 2 6 0 -0.858465 0.744252 -0.908514 3 6 0 -1.925182 1.416402 -0.146587 4 6 0 -2.869776 0.728871 0.523216 5 6 0 -2.869580 -0.729437 0.523076 6 6 0 -1.924816 -1.416586 -0.146879 7 6 0 0.063876 -1.470652 -1.562310 8 6 0 0.063607 1.471273 -1.561852 9 1 0 -1.912656 2.506556 -0.154470 10 1 0 -3.658015 1.228604 1.084781 11 1 0 -3.657672 -1.229489 1.084563 12 1 0 -1.912000 -2.506735 -0.154974 13 1 0 0.072818 -2.550748 -1.569934 14 1 0 0.072311 2.551373 -1.569193 15 8 0 1.738804 -0.000110 2.114858 16 8 0 3.158902 -0.000055 -0.105517 17 16 0 2.037438 0.000021 0.742560 18 1 0 0.865867 1.043750 -2.147229 19 1 0 0.865996 -1.042801 -2.147640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488255 0.000000 3 C 2.527135 1.473161 0.000000 4 C 2.875028 2.468898 1.346696 0.000000 5 C 2.468898 2.875029 2.438229 1.458308 0.000000 6 C 1.473161 2.527135 2.832987 2.438229 1.346696 7 C 1.343736 2.486757 3.780966 4.218249 3.674697 8 C 2.486757 1.343736 2.441570 3.674697 4.218250 9 H 3.499525 2.187606 1.090255 2.129671 3.441863 10 H 3.962773 3.470634 2.134068 1.089224 2.184277 11 H 3.470634 3.962773 3.393817 2.184277 1.089224 12 H 2.187606 3.499525 3.923168 3.441863 2.129671 13 H 2.137413 3.487376 4.664354 4.878118 4.044202 14 H 3.487375 2.137412 2.702212 4.044202 4.878118 15 O 4.054662 4.054708 4.532707 4.929883 4.929796 16 O 4.163712 4.163896 5.277873 6.105046 6.104893 17 S 3.415488 3.415579 4.301055 4.965891 4.965793 18 H 2.775383 2.144162 3.454184 4.602765 4.922223 19 H 2.144163 2.775384 4.224046 4.922223 4.602765 6 7 8 9 10 6 C 0.000000 7 C 2.441570 0.000000 8 C 3.780966 2.941925 0.000000 9 H 3.923168 4.659064 2.637831 0.000000 10 H 3.393817 5.305237 4.573185 2.493026 0.000000 11 H 2.134068 4.573185 5.305238 4.305615 2.458093 12 H 1.090255 2.637830 4.659064 5.013291 4.305615 13 H 2.702213 1.080160 4.022040 5.614444 5.937182 14 H 4.664354 4.022040 1.080160 2.437939 4.765357 15 O 4.532546 4.299935 4.299936 4.976584 5.629960 16 O 5.277543 3.723451 3.723784 5.657402 7.028283 17 S 4.300852 3.371980 3.372078 4.763468 5.836498 18 H 4.224045 2.703245 1.081232 3.719016 5.562873 19 H 3.454185 1.081233 2.703247 4.928648 6.006205 11 12 13 14 15 11 H 0.000000 12 H 2.493026 0.000000 13 H 4.765358 2.437940 0.000000 14 H 5.937181 5.614443 5.102122 0.000000 15 O 5.629817 4.976311 4.781105 4.781160 0.000000 16 O 7.028050 5.656848 4.263153 4.263704 2.635667 17 S 5.836347 4.763134 3.964062 3.964256 1.404416 18 H 6.006205 4.928647 3.725938 1.799106 4.474041 19 H 5.562874 3.719016 1.799106 3.725940 4.474135 16 17 18 19 16 O 0.000000 17 S 1.406028 0.000000 18 H 3.242857 3.288286 0.000000 19 H 3.242684 3.288314 2.086551 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5012139 0.5945220 0.5792999 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.6766731295 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000375 0.000000 -0.000493 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124107542909E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.60D-07 Max=6.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.16D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.44D-09 Max=6.67D-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 -0.000179398 -0.000004730 -0.000230003 2 6 -0.000179385 0.000004747 -0.000230010 3 6 -0.000085427 -0.000007082 -0.000090569 4 6 0.000017431 0.000004437 0.000035880 5 6 0.000017404 -0.000004416 0.000035844 6 6 -0.000085485 0.000007098 -0.000090616 7 6 -0.000270296 0.000006933 -0.000346551 8 6 -0.000270319 -0.000006936 -0.000346635 9 1 -0.000007508 -0.000000747 -0.000008562 10 1 0.000010791 -0.000001034 0.000009772 11 1 0.000010783 0.000001036 0.000009766 12 1 -0.000007517 0.000000748 -0.000008571 13 1 -0.000022875 0.000000494 -0.000030541 14 1 -0.000022876 -0.000000494 -0.000030549 15 8 0.000670949 -0.000000297 0.000464528 16 8 -0.000012702 -0.000000054 0.000112775 17 16 0.000476185 0.000000296 0.000814991 18 1 -0.000029881 -0.000000261 -0.000035479 19 1 -0.000029874 0.000000261 -0.000035469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000814991 RMS 0.000195059 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006240916 at pt 95 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 10.50090 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.863734 -0.743990 -0.915615 2 6 0 -0.863897 0.744240 -0.915422 3 6 0 -1.927677 1.416392 -0.149388 4 6 0 -2.869450 0.728872 0.524386 5 6 0 -2.869255 -0.729437 0.524245 6 6 0 -1.927313 -1.416576 -0.149682 7 6 0 0.055852 -1.470592 -1.572873 8 6 0 0.055583 1.471214 -1.572418 9 1 0 -1.915354 2.506544 -0.157572 10 1 0 -3.655421 1.228598 1.089117 11 1 0 -3.655081 -1.229483 1.088896 12 1 0 -1.914701 -2.506723 -0.158079 13 1 0 0.064702 -2.550665 -1.580875 14 1 0 0.064196 2.551290 -1.580137 15 8 0 1.753887 -0.000117 2.126073 16 8 0 3.158949 -0.000056 -0.103360 17 16 0 2.042740 0.000024 0.751638 18 1 0 0.855970 1.043438 -2.160155 19 1 0 0.856101 -1.042489 -2.160561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488230 0.000000 3 C 2.527119 1.473168 0.000000 4 C 2.875034 2.468911 1.346696 0.000000 5 C 2.468911 2.875034 2.438224 1.458309 0.000000 6 C 1.473168 2.527119 2.832968 2.438224 1.346696 7 C 1.343718 2.486697 3.780923 4.218238 3.674706 8 C 2.486697 1.343718 2.441585 3.674707 4.218238 9 H 3.499501 2.187605 1.090252 2.129667 3.441857 10 H 3.962773 3.470646 2.134072 1.089219 2.184271 11 H 3.470646 3.962774 3.393807 2.184271 1.089219 12 H 2.187606 3.499502 3.923146 3.441857 2.129667 13 H 2.137438 3.487337 4.664362 4.878190 4.044318 14 H 3.487337 2.137437 2.702331 4.044317 4.878189 15 O 4.081318 4.081367 4.553914 4.946925 4.946838 16 O 4.170752 4.170936 5.280360 6.104669 6.104516 17 S 3.432329 3.432417 4.310703 4.971164 4.971068 18 H 2.775097 2.144020 3.454123 4.602658 4.922031 19 H 2.144021 2.775098 4.223782 4.922031 4.602658 6 7 8 9 10 6 C 0.000000 7 C 2.441584 0.000000 8 C 3.780923 2.941806 0.000000 9 H 3.923146 4.659007 2.637857 0.000000 10 H 3.393807 5.305221 4.573202 2.493033 0.000000 11 H 2.134072 4.573201 5.305221 4.305604 2.458081 12 H 1.090252 2.637857 4.659007 5.013267 4.305604 13 H 2.702332 1.080139 4.021898 5.614426 5.937256 14 H 4.664361 4.021898 1.080138 2.438096 4.765499 15 O 4.553751 4.327565 4.327573 4.996170 5.643193 16 O 5.280031 3.735124 3.735458 5.659906 7.026181 17 S 4.310505 3.393197 3.393292 4.772402 5.838864 18 H 4.223782 2.702857 1.081225 3.719040 5.562796 19 H 3.454124 1.081225 2.702859 4.928344 6.006004 11 12 13 14 15 11 H 0.000000 12 H 2.493032 0.000000 13 H 4.765500 2.438097 0.000000 14 H 5.937255 5.614426 5.101955 0.000000 15 O 5.643050 4.995894 4.806257 4.806322 0.000000 16 O 7.025949 5.659354 4.273525 4.274077 2.635255 17 S 5.838715 4.772075 3.982370 3.982559 1.404460 18 H 6.006004 4.928343 3.725486 1.799151 4.501889 19 H 5.562796 3.719040 1.799150 3.725488 4.501977 16 17 18 19 16 O 0.000000 17 S 1.406038 0.000000 18 H 3.259294 3.312955 0.000000 19 H 3.259118 3.312983 2.085928 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4931858 0.5927204 0.5763869 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4004099411 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000376 0.000000 -0.000491 Rot= 1.000000 0.000000 -0.000064 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124962291594E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-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=1.48D-02 Max=2.55D-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=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.62D-05 Max=8.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=5.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.56D-07 Max=6.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.07D-08 Max=2.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.38D-09 Max=6.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000172621 -0.000004628 -0.000220247 2 6 -0.000172604 0.000004647 -0.000220248 3 6 -0.000082724 -0.000006905 -0.000087782 4 6 0.000015654 0.000004318 0.000031710 5 6 0.000015627 -0.000004298 0.000031671 6 6 -0.000082786 0.000006919 -0.000087832 7 6 -0.000259578 0.000006720 -0.000330488 8 6 -0.000259606 -0.000006725 -0.000330581 9 1 -0.000007256 -0.000000728 -0.000008273 10 1 0.000010273 -0.000001007 0.000008993 11 1 0.000010265 0.000001010 0.000008988 12 1 -0.000007268 0.000000730 -0.000008285 13 1 -0.000021943 0.000000473 -0.000029073 14 1 -0.000021942 -0.000000474 -0.000029083 15 8 0.000653662 -0.000000304 0.000444096 16 8 -0.000019002 -0.000000063 0.000106973 17 16 0.000459437 0.000000318 0.000786986 18 1 -0.000028799 -0.000000212 -0.000033769 19 1 -0.000028788 0.000000209 -0.000033757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000786986 RMS 0.000188051 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 14 Maximum DWI gradient std dev = 0.006550981 at pt 143 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 10.74513 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.869165 -0.743977 -0.922485 2 6 0 -0.869328 0.744227 -0.922292 3 6 0 -1.930188 1.416383 -0.152210 4 6 0 -2.869162 0.728873 0.525469 5 6 0 -2.868968 -0.729437 0.525327 6 6 0 -1.929825 -1.416566 -0.152506 7 6 0 0.047853 -1.470534 -1.583338 8 6 0 0.047582 1.471155 -1.582886 9 1 0 -1.918066 2.506533 -0.160686 10 1 0 -3.652884 1.228592 1.093315 11 1 0 -3.652546 -1.229476 1.093091 12 1 0 -1.917416 -2.506710 -0.161197 13 1 0 0.056619 -2.550584 -1.591692 14 1 0 0.056112 2.551209 -1.590958 15 8 0 1.769148 -0.000124 2.137272 16 8 0 3.158862 -0.000058 -0.101275 17 16 0 2.048044 0.000028 0.760735 18 1 0 0.846094 1.043139 -2.172983 19 1 0 0.846227 -1.042191 -2.173384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488204 0.000000 3 C 2.527103 1.473175 0.000000 4 C 2.875039 2.468924 1.346697 0.000000 5 C 2.468924 2.875039 2.438219 1.458310 0.000000 6 C 1.473175 2.527103 2.832949 2.438219 1.346697 7 C 1.343701 2.486637 3.780881 4.218226 3.674716 8 C 2.486637 1.343701 2.441599 3.674716 4.218227 9 H 3.499478 2.187605 1.090250 2.129664 3.441850 10 H 3.962773 3.470658 2.134075 1.089214 2.184265 11 H 3.470657 3.962773 3.393797 2.184265 1.089214 12 H 2.187605 3.499478 3.923124 3.441850 2.129664 13 H 2.137461 3.487298 4.664368 4.878258 4.044428 14 H 3.487298 2.137460 2.702445 4.044428 4.878257 15 O 4.108056 4.108107 4.575293 4.964198 4.964110 16 O 4.177655 4.177839 5.282738 6.104197 6.104044 17 S 3.449186 3.449271 4.320400 4.976493 4.976399 18 H 2.774823 2.143886 3.454066 4.602557 4.921848 19 H 2.143887 2.774824 4.223530 4.921848 4.602557 6 7 8 9 10 6 C 0.000000 7 C 2.441599 0.000000 8 C 3.780881 2.941689 0.000000 9 H 3.923124 4.658951 2.637883 0.000000 10 H 3.393797 5.305205 4.573219 2.493039 0.000000 11 H 2.134075 4.573218 5.305205 4.305594 2.458068 12 H 1.090250 2.637883 4.658951 5.013243 4.305594 13 H 2.702446 1.080118 4.021759 5.614408 5.937326 14 H 4.664368 4.021758 1.080118 2.438247 4.765635 15 O 4.575128 4.355215 4.355230 5.015923 5.656679 16 O 5.282410 3.746623 3.746958 5.662307 7.023995 17 S 4.320208 3.414381 3.414472 4.781382 5.841281 18 H 4.223529 2.702484 1.081218 3.719064 5.562723 19 H 3.454066 1.081219 2.702486 4.928053 6.005812 11 12 13 14 15 11 H 0.000000 12 H 2.493039 0.000000 13 H 4.765636 2.438247 0.000000 14 H 5.937325 5.614408 5.101793 0.000000 15 O 5.656534 5.015644 4.831436 4.831510 0.000000 16 O 7.023763 5.661757 4.283741 4.284294 2.634843 17 S 5.841136 4.781064 4.000664 4.000847 1.404506 18 H 6.005811 4.928052 3.725052 1.799194 4.529759 19 H 5.562723 3.719064 1.799193 3.725054 4.529839 16 17 18 19 16 O 0.000000 17 S 1.406050 0.000000 18 H 3.275534 3.337583 0.000000 19 H 3.275356 3.337610 2.085330 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4853405 0.5908972 0.5734871 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1265411831 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000377 0.000000 -0.000490 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125784434691E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-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=1.48D-02 Max=2.55D-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=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.59D-05 Max=8.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.69D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=6.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.96D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.30D-09 Max=6.49D-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 -0.000165777 -0.000004537 -0.000210519 2 6 -0.000165765 0.000004554 -0.000210530 3 6 -0.000080038 -0.000006726 -0.000085015 4 6 0.000013931 0.000004210 0.000027717 5 6 0.000013901 -0.000004188 0.000027675 6 6 -0.000080103 0.000006740 -0.000085064 7 6 -0.000248769 0.000006506 -0.000314561 8 6 -0.000248801 -0.000006517 -0.000314652 9 1 -0.000007006 -0.000000710 -0.000007985 10 1 0.000009760 -0.000000980 0.000008241 11 1 0.000009751 0.000000982 0.000008235 12 1 -0.000007016 0.000000711 -0.000007993 13 1 -0.000020997 0.000000455 -0.000027617 14 1 -0.000020999 -0.000000456 -0.000027627 15 8 0.000636121 -0.000000309 0.000423597 16 8 -0.000025362 -0.000000075 0.000101254 17 16 0.000442528 0.000000341 0.000758973 18 1 -0.000027684 -0.000000164 -0.000032068 19 1 -0.000027675 0.000000163 -0.000032059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000758973 RMS 0.000181040 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006901972 at pt 143 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 10.98936 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.874592 -0.743964 -0.929315 2 6 0 -0.874754 0.744214 -0.929123 3 6 0 -1.932716 1.416373 -0.155055 4 6 0 -2.868915 0.728874 0.526465 5 6 0 -2.868722 -0.729437 0.526321 6 6 0 -1.932356 -1.416556 -0.155352 7 6 0 0.039882 -1.470476 -1.593700 8 6 0 0.039611 1.471097 -1.593252 9 1 0 -1.920792 2.506521 -0.163817 10 1 0 -3.650406 1.228587 1.097371 11 1 0 -3.650070 -1.229469 1.097145 12 1 0 -1.920146 -2.506698 -0.164331 13 1 0 0.048571 -2.550504 -1.602382 14 1 0 0.048064 2.551129 -1.601652 15 8 0 1.784595 -0.000132 2.148454 16 8 0 3.158629 -0.000060 -0.099270 17 16 0 2.053348 0.000033 0.769851 18 1 0 0.836248 1.042851 -2.185700 19 1 0 0.836383 -1.041904 -2.186096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488178 0.000000 3 C 2.527086 1.473181 0.000000 4 C 2.875043 2.468936 1.346697 0.000000 5 C 2.468936 2.875043 2.438214 1.458311 0.000000 6 C 1.473181 2.527087 2.832929 2.438213 1.346697 7 C 1.343685 2.486579 3.780839 4.218215 3.674726 8 C 2.486579 1.343685 2.441614 3.674726 4.218215 9 H 3.499454 2.187605 1.090248 2.129661 3.441843 10 H 3.962772 3.470668 2.134079 1.089209 2.184259 11 H 3.470668 3.962772 3.393788 2.184259 1.089209 12 H 2.187605 3.499454 3.923103 3.441843 2.129660 13 H 2.137484 3.487259 4.664373 4.878323 4.044535 14 H 3.487258 2.137483 2.702555 4.044535 4.878323 15 O 4.134879 4.134933 4.596851 4.981712 4.981622 16 O 4.184405 4.184589 5.284997 6.103620 6.103468 17 S 3.466054 3.466136 4.330147 4.981879 4.981788 18 H 2.774560 2.143758 3.454012 4.602461 4.921673 19 H 2.143759 2.774561 4.223289 4.921674 4.602461 6 7 8 9 10 6 C 0.000000 7 C 2.441613 0.000000 8 C 3.780839 2.941573 0.000000 9 H 3.923103 4.658896 2.637909 0.000000 10 H 3.393787 5.305189 4.573236 2.493045 0.000000 11 H 2.134079 4.573235 5.305190 4.305583 2.458056 12 H 1.090248 2.637909 4.658896 5.013219 4.305583 13 H 2.702556 1.080098 4.021622 5.614389 5.937393 14 H 4.664372 4.021621 1.080098 2.438392 4.765766 15 O 4.596684 4.382882 4.382904 5.035851 5.670429 16 O 5.284670 3.757929 3.758266 5.664595 7.021716 17 S 4.329960 3.435523 3.435611 4.790408 5.843751 18 H 4.223288 2.702124 1.081212 3.719087 5.562654 19 H 3.454012 1.081213 2.702126 4.927773 6.005628 11 12 13 14 15 11 H 0.000000 12 H 2.493045 0.000000 13 H 4.765767 2.438393 0.000000 14 H 5.937393 5.614389 5.101634 0.000000 15 O 5.670283 5.035569 4.856640 4.856725 0.000000 16 O 7.021485 5.664047 4.293784 4.294338 2.634432 17 S 5.843610 4.790099 4.018938 4.019115 1.404555 18 H 6.005627 4.927772 3.724634 1.799235 4.557638 19 H 5.562654 3.719087 1.799235 3.724635 4.557710 16 17 18 19 16 O 0.000000 17 S 1.406065 0.000000 18 H 3.291552 3.362155 0.000000 19 H 3.291369 3.362181 2.084755 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4776787 0.5890527 0.5706011 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8551418831 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000377 0.000000 -0.000488 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126573940959E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-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=1.48D-02 Max=2.55D-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=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.67D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.47D-07 Max=6.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.82D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.21D-09 Max=6.37D-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 -0.000158861 -0.000004436 -0.000200797 2 6 -0.000158861 0.000004448 -0.000200821 3 6 -0.000077345 -0.000006545 -0.000082234 4 6 0.000012226 0.000004101 0.000023868 5 6 0.000012196 -0.000004079 0.000023828 6 6 -0.000077402 0.000006557 -0.000082273 7 6 -0.000237842 0.000006287 -0.000298717 8 6 -0.000237868 -0.000006298 -0.000298794 9 1 -0.000006759 -0.000000691 -0.000007701 10 1 0.000009246 -0.000000952 0.000007507 11 1 0.000009239 0.000000952 0.000007503 12 1 -0.000006767 0.000000693 -0.000007705 13 1 -0.000020046 0.000000438 -0.000026181 14 1 -0.000020050 -0.000000439 -0.000026190 15 8 0.000618274 -0.000000319 0.000402976 16 8 -0.000031796 -0.000000094 0.000095583 17 16 0.000425485 0.000000374 0.000730894 18 1 -0.000026538 -0.000000120 -0.000030377 19 1 -0.000026532 0.000000121 -0.000030369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000730894 RMS 0.000174010 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007299507 at pt 143 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 11.23359 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.880012 -0.743951 -0.936104 2 6 0 -0.880175 0.744201 -0.935912 3 6 0 -1.935263 1.416364 -0.157924 4 6 0 -2.868712 0.728874 0.527369 5 6 0 -2.868520 -0.729437 0.527224 6 6 0 -1.934904 -1.416546 -0.158222 7 6 0 0.031946 -1.470419 -1.603956 8 6 0 0.031674 1.471040 -1.603510 9 1 0 -1.923536 2.506509 -0.166966 10 1 0 -3.647995 1.228581 1.101282 11 1 0 -3.647661 -1.229463 1.101053 12 1 0 -1.922892 -2.506686 -0.167483 13 1 0 0.040565 -2.550426 -1.612945 14 1 0 0.040057 2.551052 -1.612218 15 8 0 1.800236 -0.000141 2.159619 16 8 0 3.158239 -0.000062 -0.097350 17 16 0 2.058649 0.000038 0.778988 18 1 0 0.826443 1.042574 -2.198294 19 1 0 0.826580 -1.041627 -2.198686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488152 0.000000 3 C 2.527069 1.473187 0.000000 4 C 2.875046 2.468948 1.346698 0.000000 5 C 2.468948 2.875047 2.438208 1.458311 0.000000 6 C 1.473187 2.527070 2.832910 2.438208 1.346698 7 C 1.343670 2.486521 3.780798 4.218204 3.674736 8 C 2.486521 1.343670 2.441628 3.674737 4.218205 9 H 3.499429 2.187604 1.090245 2.129658 3.441837 10 H 3.962770 3.470679 2.134083 1.089204 2.184252 11 H 3.470678 3.962771 3.393778 2.184252 1.089204 12 H 2.187604 3.499429 3.923081 3.441837 2.129658 13 H 2.137506 3.487220 4.664377 4.878386 4.044639 14 H 3.487219 2.137505 2.702661 4.044638 4.878385 15 O 4.161789 4.161846 4.618598 4.999478 4.999387 16 O 4.190984 4.191169 5.287125 6.102930 6.102778 17 S 3.482928 3.483008 4.339944 4.987324 4.987235 18 H 2.774308 2.143636 3.453961 4.602370 4.921506 19 H 2.143637 2.774309 4.223056 4.921507 4.602370 6 7 8 9 10 6 C 0.000000 7 C 2.441628 0.000000 8 C 3.780798 2.941459 0.000000 9 H 3.923081 4.658842 2.637935 0.000000 10 H 3.393778 5.305174 4.573253 2.493052 0.000000 11 H 2.134083 4.573252 5.305175 4.305573 2.458044 12 H 1.090245 2.637934 4.658842 5.013195 4.305573 13 H 2.702662 1.080080 4.021487 5.614370 5.937457 14 H 4.664376 4.021487 1.080079 2.438532 4.765893 15 O 4.618427 4.410563 4.410592 5.055964 5.684457 16 O 5.286798 3.769020 3.769359 5.666761 7.019337 17 S 4.339762 3.456615 3.456700 4.799482 5.846278 18 H 4.223055 2.701776 1.081207 3.719111 5.562588 19 H 3.453961 1.081208 2.701778 4.927504 6.005452 11 12 13 14 15 11 H 0.000000 12 H 2.493052 0.000000 13 H 4.765894 2.438533 0.000000 14 H 5.937457 5.614369 5.101478 0.000000 15 O 5.684310 5.055676 4.881868 4.881963 0.000000 16 O 7.019107 5.666213 4.303635 4.304192 2.634023 17 S 5.846141 4.799181 4.037186 4.037357 1.404606 18 H 6.005451 4.927503 3.724230 1.799275 4.585513 19 H 5.562588 3.719111 1.799274 3.724231 4.585578 16 17 18 19 16 O 0.000000 17 S 1.406082 0.000000 18 H 3.307315 3.386654 0.000000 19 H 3.307129 3.386680 2.084201 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4702019 0.5871874 0.5677299 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5862916132 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000377 0.000000 -0.000486 Rot= 1.000000 0.000000 -0.000060 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127330726230E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-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=1.48D-02 Max=2.55D-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=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=8.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.65D-06 Max=5.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.43D-07 Max=5.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.63D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.08D-09 Max=6.20D-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 -0.000151885 -0.000004324 -0.000191087 2 6 -0.000151876 0.000004335 -0.000191102 3 6 -0.000074622 -0.000006353 -0.000079398 4 6 0.000010502 0.000003980 0.000020127 5 6 0.000010481 -0.000003960 0.000020102 6 6 -0.000074673 0.000006364 -0.000079439 7 6 -0.000226770 0.000006062 -0.000282906 8 6 -0.000226800 -0.000006070 -0.000282988 9 1 -0.000006513 -0.000000672 -0.000007419 10 1 0.000008727 -0.000000924 0.000006792 11 1 0.000008722 0.000000926 0.000006789 12 1 -0.000006520 0.000000673 -0.000007425 13 1 -0.000019094 0.000000420 -0.000024766 14 1 -0.000019098 -0.000000421 -0.000024776 15 8 0.000600101 -0.000000323 0.000382209 16 8 -0.000038312 -0.000000105 0.000089955 17 16 0.000408351 0.000000394 0.000702711 18 1 -0.000025364 -0.000000083 -0.000028695 19 1 -0.000025357 0.000000082 -0.000028686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702711 RMS 0.000166955 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007751079 at pt 143 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 11.47782 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.885423 -0.743937 -0.942847 2 6 0 -0.885585 0.744187 -0.942656 3 6 0 -1.937830 1.416355 -0.160818 4 6 0 -2.868557 0.728874 0.528177 5 6 0 -2.868366 -0.729437 0.528032 6 6 0 -1.937472 -1.416536 -0.161118 7 6 0 0.024051 -1.470362 -1.614097 8 6 0 0.023778 1.470984 -1.613654 9 1 0 -1.926299 2.506497 -0.170134 10 1 0 -3.645656 1.228575 1.105040 11 1 0 -3.645323 -1.229456 1.104809 12 1 0 -1.925658 -2.506673 -0.170654 13 1 0 0.032606 -2.550350 -1.623374 14 1 0 0.032097 2.550975 -1.622651 15 8 0 1.816084 -0.000150 2.170765 16 8 0 3.157675 -0.000066 -0.095525 17 16 0 2.063946 0.000044 0.788148 18 1 0 0.816689 1.042306 -2.210752 19 1 0 0.816829 -1.041359 -2.211139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488125 0.000000 3 C 2.527052 1.473193 0.000000 4 C 2.875049 2.468959 1.346698 0.000000 5 C 2.468959 2.875050 2.438203 1.458311 0.000000 6 C 1.473193 2.527052 2.832891 2.438203 1.346698 7 C 1.343656 2.486464 3.780758 4.218194 3.674747 8 C 2.486464 1.343656 2.441643 3.674747 4.218194 9 H 3.499404 2.187603 1.090243 2.129655 3.441830 10 H 3.962768 3.470688 2.134087 1.089199 2.184246 11 H 3.470688 3.962769 3.393768 2.184246 1.089199 12 H 2.187603 3.499405 3.923059 3.441830 2.129655 13 H 2.137527 3.487181 4.664379 4.878446 4.044739 14 H 3.487180 2.137526 2.702764 4.044738 4.878446 15 O 4.188787 4.188847 4.640542 5.017512 5.017420 16 O 4.197373 4.197559 5.289109 6.102117 6.101965 17 S 3.499804 3.499881 4.349791 4.992831 4.992745 18 H 2.774065 2.143521 3.453913 4.602283 4.921346 19 H 2.143522 2.774066 4.222833 4.921346 4.602284 6 7 8 9 10 6 C 0.000000 7 C 2.441642 0.000000 8 C 3.780758 2.941346 0.000000 9 H 3.923059 4.658787 2.637960 0.000000 10 H 3.393768 5.305159 4.573270 2.493059 0.000000 11 H 2.134087 4.573269 5.305160 4.305563 2.458031 12 H 1.090243 2.637960 4.658788 5.013170 4.305563 13 H 2.702764 1.080062 4.021355 5.614349 5.937519 14 H 4.664379 4.021355 1.080061 2.438667 4.766016 15 O 4.640368 4.438253 4.438290 5.076270 5.698784 16 O 5.288782 3.779872 3.780213 5.668793 7.016853 17 S 4.349615 3.477649 3.477729 4.808603 5.848868 18 H 4.222832 2.701440 1.081203 3.719134 5.562526 19 H 3.453913 1.081203 2.701441 4.927244 6.005282 11 12 13 14 15 11 H 0.000000 12 H 2.493058 0.000000 13 H 4.766016 2.438668 0.000000 14 H 5.937518 5.614349 5.101326 0.000000 15 O 5.698634 5.075976 4.907118 4.907225 0.000000 16 O 7.016622 5.668245 4.313274 4.313834 2.633616 17 S 5.848735 4.808312 4.055402 4.055566 1.404659 18 H 6.005281 4.927243 3.723839 1.799314 4.613371 19 H 5.562526 3.719134 1.799313 3.723841 4.613427 16 17 18 19 16 O 0.000000 17 S 1.406101 0.000000 18 H 3.322791 3.411064 0.000000 19 H 3.322601 3.411091 2.083665 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4629119 0.5853015 0.5648741 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3200771394 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000377 0.000000 -0.000483 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128054694987E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.48D-05 Max=8.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.63D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.38D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.48D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.88D-09 Max=6.04D-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 -0.000144825 -0.000004202 -0.000181358 2 6 -0.000144820 0.000004213 -0.000181372 3 6 -0.000071886 -0.000006154 -0.000076544 4 6 0.000008759 0.000003859 0.000016516 5 6 0.000008735 -0.000003842 0.000016483 6 6 -0.000071930 0.000006166 -0.000076572 7 6 -0.000215578 0.000005820 -0.000267152 8 6 -0.000215614 -0.000005830 -0.000267236 9 1 -0.000006265 -0.000000651 -0.000007133 10 1 0.000008204 -0.000000893 0.000006096 11 1 0.000008196 0.000000895 0.000006092 12 1 -0.000006274 0.000000652 -0.000007141 13 1 -0.000018135 0.000000404 -0.000023361 14 1 -0.000018135 -0.000000405 -0.000023368 15 8 0.000581606 -0.000000332 0.000361281 16 8 -0.000044897 -0.000000116 0.000084389 17 16 0.000391177 0.000000418 0.000674418 18 1 -0.000024163 -0.000000049 -0.000027024 19 1 -0.000024154 0.000000046 -0.000027014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674418 RMS 0.000159880 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt133 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008268175 at pt 143 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 11.72205 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.890821 -0.743924 -0.949541 2 6 0 -0.890983 0.744174 -0.949350 3 6 0 -1.940418 1.416345 -0.163739 4 6 0 -2.868456 0.728875 0.528886 5 6 0 -2.868266 -0.729437 0.528739 6 6 0 -1.940062 -1.416526 -0.164041 7 6 0 0.016204 -1.470307 -1.624116 8 6 0 0.015929 1.470928 -1.623677 9 1 0 -1.929081 2.506485 -0.173325 10 1 0 -3.643398 1.228569 1.108637 11 1 0 -3.643067 -1.229450 1.108404 12 1 0 -1.928443 -2.506661 -0.173847 13 1 0 0.024700 -2.550276 -1.633664 14 1 0 0.024190 2.550901 -1.632946 15 8 0 1.832150 -0.000159 2.181890 16 8 0 3.156923 -0.000069 -0.093804 17 16 0 2.069238 0.000050 0.797330 18 1 0 0.807000 1.042047 -2.223059 19 1 0 0.807142 -1.041101 -2.223442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488098 0.000000 3 C 2.527034 1.473198 0.000000 4 C 2.875051 2.468970 1.346699 0.000000 5 C 2.468970 2.875052 2.438198 1.458311 0.000000 6 C 1.473198 2.527034 2.832872 2.438198 1.346699 7 C 1.343643 2.486408 3.780718 4.218184 3.674757 8 C 2.486408 1.343643 2.441657 3.674757 4.218184 9 H 3.499379 2.187602 1.090241 2.129653 3.441824 10 H 3.962765 3.470697 2.134091 1.089193 2.184239 11 H 3.470697 3.962766 3.393758 2.184239 1.089193 12 H 2.187602 3.499380 3.923038 3.441823 2.129653 13 H 2.137548 3.487142 4.664381 4.878504 4.044836 14 H 3.487142 2.137547 2.702863 4.044835 4.878504 15 O 4.215877 4.215940 4.662695 5.035832 5.035738 16 O 4.203550 4.203736 5.290935 6.101171 6.101019 17 S 3.516675 3.516749 4.359688 4.998406 4.998323 18 H 2.773831 2.143411 3.453868 4.602201 4.921192 19 H 2.143412 2.773832 4.222618 4.921193 4.602201 6 7 8 9 10 6 C 0.000000 7 C 2.441657 0.000000 8 C 3.780718 2.941235 0.000000 9 H 3.923038 4.658734 2.637985 0.000000 10 H 3.393758 5.305144 4.573287 2.493065 0.000000 11 H 2.134091 4.573286 5.305145 4.305553 2.458019 12 H 1.090241 2.637984 4.658734 5.013146 4.305553 13 H 2.702864 1.080045 4.021226 5.614329 5.937578 14 H 4.664381 4.021226 1.080044 2.438798 4.766134 15 O 4.662517 4.465947 4.465993 5.096779 5.713428 16 O 5.290608 3.790458 3.790802 5.670677 7.014255 17 S 4.359519 3.498614 3.498690 4.817774 5.851528 18 H 4.222616 2.701114 1.081199 3.719157 5.562466 19 H 3.453868 1.081199 2.701116 4.926993 6.005119 11 12 13 14 15 11 H 0.000000 12 H 2.493065 0.000000 13 H 4.766135 2.438798 0.000000 14 H 5.937578 5.614328 5.101177 0.000000 15 O 5.713276 5.096480 4.932385 4.932504 0.000000 16 O 7.014025 5.670128 4.322677 4.323242 2.633212 17 S 5.851399 4.817493 4.073576 4.073733 1.404713 18 H 6.005118 4.926992 3.723462 1.799351 4.641197 19 H 5.562467 3.719157 1.799350 3.723463 4.641244 16 17 18 19 16 O 0.000000 17 S 1.406122 0.000000 18 H 3.337944 3.435368 0.000000 19 H 3.337749 3.435395 2.083148 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4558114 0.5833953 0.5620344 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0565895323 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000377 0.000000 -0.000481 Rot= 1.000000 0.000000 -0.000057 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128745786337E-01 A.U. after 11 cycles NFock= 10 Conv=0.87D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-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=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.61D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.34D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.47D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.50D-09 Max=5.87D-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 -0.000137696 -0.000004071 -0.000171618 2 6 -0.000137689 0.000004085 -0.000171635 3 6 -0.000069137 -0.000005942 -0.000073649 4 6 0.000006983 0.000003734 0.000013010 5 6 0.000006961 -0.000003716 0.000012985 6 6 -0.000069185 0.000005952 -0.000073683 7 6 -0.000204290 0.000005567 -0.000251469 8 6 -0.000204328 -0.000005580 -0.000251555 9 1 -0.000006017 -0.000000630 -0.000006850 10 1 0.000007665 -0.000000863 0.000005416 11 1 0.000007659 0.000000864 0.000005412 12 1 -0.000006025 0.000000630 -0.000006855 13 1 -0.000017167 0.000000386 -0.000021965 14 1 -0.000017170 -0.000000388 -0.000021975 15 8 0.000562810 -0.000000340 0.000340199 16 8 -0.000051530 -0.000000129 0.000078916 17 16 0.000374019 0.000000443 0.000646031 18 1 -0.000022936 -0.000000016 -0.000025362 19 1 -0.000022927 0.000000015 -0.000025354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646031 RMS 0.000152795 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008861595 at pt 143 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 11.96628 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.896202 -0.743910 -0.956182 2 6 0 -0.896364 0.744161 -0.955992 3 6 0 -1.943029 1.416336 -0.166688 4 6 0 -2.868414 0.728875 0.529487 5 6 0 -2.868225 -0.729436 0.529340 6 6 0 -1.942674 -1.416517 -0.166991 7 6 0 0.008412 -1.470253 -1.634005 8 6 0 0.008137 1.470874 -1.633569 9 1 0 -1.931886 2.506473 -0.176538 10 1 0 -3.641231 1.228564 1.112064 11 1 0 -3.640903 -1.229443 1.111829 12 1 0 -1.931250 -2.506649 -0.177063 13 1 0 0.016855 -2.550203 -1.643808 14 1 0 0.016344 2.550828 -1.643094 15 8 0 1.848447 -0.000170 2.192993 16 8 0 3.155965 -0.000073 -0.092199 17 16 0 2.074523 0.000057 0.806536 18 1 0 0.797388 1.041797 -2.235201 19 1 0 0.797533 -1.040851 -2.235578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488071 0.000000 3 C 2.527016 1.473203 0.000000 4 C 2.875053 2.468980 1.346700 0.000000 5 C 2.468980 2.875054 2.438192 1.458311 0.000000 6 C 1.473203 2.527016 2.832853 2.438192 1.346700 7 C 1.343631 2.486352 3.780679 4.218174 3.674767 8 C 2.486352 1.343631 2.441671 3.674768 4.218174 9 H 3.499354 2.187601 1.090239 2.129651 3.441817 10 H 3.962762 3.470705 2.134094 1.089188 2.184232 11 H 3.470705 3.962762 3.393749 2.184232 1.089188 12 H 2.187601 3.499354 3.923016 3.441817 2.129651 13 H 2.137568 3.487104 4.664382 4.878560 4.044930 14 H 3.487103 2.137567 2.702959 4.044929 4.878559 15 O 4.243059 4.243126 4.685069 5.054457 5.054361 16 O 4.209491 4.209678 5.292589 6.100082 6.099930 17 S 3.533535 3.533605 4.369638 5.004055 5.003975 18 H 2.773605 2.143306 3.453825 4.602122 4.921044 19 H 2.143307 2.773607 4.222410 4.921045 4.602122 6 7 8 9 10 6 C 0.000000 7 C 2.441671 0.000000 8 C 3.780679 2.941126 0.000000 9 H 3.923016 4.658682 2.638009 0.000000 10 H 3.393748 5.305130 4.573303 2.493072 0.000000 11 H 2.134094 4.573302 5.305130 4.305543 2.458007 12 H 1.090239 2.638008 4.658682 5.013122 4.305543 13 H 2.702959 1.080028 4.021099 5.614308 5.937635 14 H 4.664382 4.021099 1.080028 2.438924 4.766249 15 O 4.684886 4.493638 4.493694 5.117504 5.728417 16 O 5.292261 3.800747 3.801096 5.672399 7.011539 17 S 4.369475 3.519498 3.519569 4.826994 5.854266 18 H 4.222409 2.700799 1.081196 3.719180 5.562410 19 H 3.453825 1.081197 2.700800 4.926751 6.004962 11 12 13 14 15 11 H 0.000000 12 H 2.493072 0.000000 13 H 4.766250 2.438924 0.000000 14 H 5.937634 5.614307 5.101032 0.000000 15 O 5.728263 5.117198 4.957665 4.957798 0.000000 16 O 7.011308 5.671850 4.331820 4.332389 2.632814 17 S 5.854141 4.826724 4.091700 4.091849 1.404768 18 H 6.004961 4.926750 3.723096 1.799387 4.668974 19 H 5.562410 3.719180 1.799387 3.723098 4.669012 16 17 18 19 16 O 0.000000 17 S 1.406144 0.000000 18 H 3.352736 3.459546 0.000000 19 H 3.352535 3.459574 2.082649 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4489034 0.5814688 0.5592116 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7959303058 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000376 0.000000 -0.000478 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129403994545E-01 A.U. after 11 cycles NFock= 10 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=1.48D-02 Max=2.55D-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=1.66D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.40D-05 Max=8.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.58D-06 Max=5.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.31D-07 Max=5.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.47D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.35D-09 Max=6.15D-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 -0.000130518 -0.000003930 -0.000161885 2 6 -0.000130512 0.000003940 -0.000161900 3 6 -0.000066380 -0.000005717 -0.000070730 4 6 0.000005159 0.000003602 0.000009616 5 6 0.000005135 -0.000003585 0.000009583 6 6 -0.000066422 0.000005726 -0.000070750 7 6 -0.000192919 0.000005302 -0.000235880 8 6 -0.000192965 -0.000005315 -0.000235971 9 1 -0.000005770 -0.000000606 -0.000006561 10 1 0.000007116 -0.000000828 0.000004754 11 1 0.000007111 0.000000829 0.000004752 12 1 -0.000005776 0.000000608 -0.000006566 13 1 -0.000016198 0.000000369 -0.000020585 14 1 -0.000016203 -0.000000369 -0.000020598 15 8 0.000543763 -0.000000358 0.000318974 16 8 -0.000058181 -0.000000138 0.000073594 17 16 0.000356932 0.000000472 0.000617581 18 1 -0.000021689 0.000000014 -0.000023718 19 1 -0.000021681 -0.000000015 -0.000023710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617581 RMS 0.000145715 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt135 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.009547845 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 12.21050 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.901562 -0.743897 -0.962763 2 6 0 -0.901724 0.744147 -0.962574 3 6 0 -1.945665 1.416327 -0.169666 4 6 0 -2.868441 0.728875 0.529976 5 6 0 -2.868253 -0.729435 0.529828 6 6 0 -1.945312 -1.416507 -0.169970 7 6 0 0.000685 -1.470200 -1.643753 8 6 0 0.000408 1.470820 -1.643321 9 1 0 -1.934714 2.506461 -0.179775 10 1 0 -3.639170 1.228558 1.115307 11 1 0 -3.638843 -1.229436 1.115070 12 1 0 -1.934081 -2.506637 -0.180303 13 1 0 0.009079 -2.550133 -1.653796 14 1 0 0.008565 2.550758 -1.653088 15 8 0 1.864990 -0.000182 2.204071 16 8 0 3.154783 -0.000078 -0.090721 17 16 0 2.079801 0.000065 0.815767 18 1 0 0.787867 1.041556 -2.247159 19 1 0 0.788015 -1.040611 -2.247530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488044 0.000000 3 C 2.526998 1.473207 0.000000 4 C 2.875055 2.468990 1.346702 0.000000 5 C 2.468990 2.875055 2.438187 1.458310 0.000000 6 C 1.473207 2.526998 2.832834 2.438187 1.346701 7 C 1.343619 2.486298 3.780641 4.218164 3.674778 8 C 2.486298 1.343620 2.441685 3.674778 4.218165 9 H 3.499329 2.187600 1.090236 2.129649 3.441810 10 H 3.962758 3.470713 2.134098 1.089183 2.184224 11 H 3.470713 3.962758 3.393739 2.184224 1.089183 12 H 2.187600 3.499329 3.922995 3.441810 2.129649 13 H 2.137588 3.487066 4.664383 4.878614 4.045020 14 H 3.487065 2.137587 2.703051 4.045020 4.878613 15 O 4.270335 4.270407 4.707676 5.073410 5.073312 16 O 4.215170 4.215359 5.294054 6.098841 6.098689 17 S 3.550377 3.550444 4.379641 5.009785 5.009708 18 H 2.773388 2.143205 3.453784 4.602046 4.920902 19 H 2.143206 2.773390 4.222211 4.920903 4.602047 6 7 8 9 10 6 C 0.000000 7 C 2.441685 0.000000 8 C 3.780641 2.941020 0.000000 9 H 3.922995 4.658630 2.638032 0.000000 10 H 3.393738 5.305115 4.573319 2.493080 0.000000 11 H 2.134098 4.573318 5.305116 4.305533 2.457994 12 H 1.090237 2.638031 4.658630 5.013098 4.305532 13 H 2.703052 1.080012 4.020976 5.614286 5.937689 14 H 4.664382 4.020976 1.080012 2.439046 4.766360 15 O 4.707489 4.521320 4.521387 5.138456 5.743778 16 O 5.293725 3.810708 3.811062 5.673945 7.008698 17 S 4.379485 3.540288 3.540355 4.836265 5.857094 18 H 4.222209 2.700494 1.081194 3.719203 5.562355 19 H 3.453784 1.081194 2.700496 4.926518 6.004811 11 12 13 14 15 11 H 0.000000 12 H 2.493079 0.000000 13 H 4.766361 2.439046 0.000000 14 H 5.937689 5.614286 5.100890 0.000000 15 O 5.743620 5.138142 4.982950 4.983099 0.000000 16 O 7.008467 5.673394 4.340673 4.341249 2.632420 17 S 5.856975 4.836007 4.109762 4.109902 1.404825 18 H 6.004810 4.926516 3.722743 1.799423 4.696686 19 H 5.562356 3.719202 1.799422 3.722745 4.696714 16 17 18 19 16 O 0.000000 17 S 1.406167 0.000000 18 H 3.367123 3.483578 0.000000 19 H 3.366916 3.483605 2.082166 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4421921 0.5795222 0.5564065 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5382110019 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000376 0.000000 -0.000475 Rot= 1.000000 0.000000 -0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130029395783E-01 A.U. after 11 cycles NFock= 10 Conv=0.87D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.65D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.56D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.30D-07 Max=5.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.46D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.23D-09 Max=5.45D-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 -0.000123317 -0.000003783 -0.000152187 2 6 -0.000123310 0.000003793 -0.000152210 3 6 -0.000063624 -0.000005475 -0.000067781 4 6 0.000003283 0.000003449 0.000006333 5 6 0.000003260 -0.000003430 0.000006314 6 6 -0.000063663 0.000005483 -0.000067807 7 6 -0.000181510 0.000005025 -0.000220423 8 6 -0.000181562 -0.000005042 -0.000220516 9 1 -0.000005522 -0.000000582 -0.000006272 10 1 0.000006557 -0.000000791 0.000004116 11 1 0.000006551 0.000000793 0.000004113 12 1 -0.000005529 0.000000583 -0.000006276 13 1 -0.000015228 0.000000350 -0.000019223 14 1 -0.000015232 -0.000000351 -0.000019233 15 8 0.000524491 -0.000000368 0.000297629 16 8 -0.000064821 -0.000000150 0.000068456 17 16 0.000340017 0.000000498 0.000589140 18 1 -0.000020426 0.000000041 -0.000022091 19 1 -0.000020414 -0.000000042 -0.000022079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589140 RMS 0.000138663 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt136 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 26 Maximum DWI gradient std dev = 0.010343633 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 12.45473 # OF POINTS ALONG THE PATH = 136 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.906897 -0.743883 -0.969279 2 6 0 -0.907059 0.744133 -0.969091 3 6 0 -1.948329 1.416318 -0.172675 4 6 0 -2.868544 0.728875 0.530343 5 6 0 -2.868358 -0.729434 0.530194 6 6 0 -1.947977 -1.416497 -0.172980 7 6 0 -0.006967 -1.470148 -1.653347 8 6 0 -0.007247 1.470769 -1.652920 9 1 0 -1.937568 2.506450 -0.183037 10 1 0 -3.637226 1.228552 1.118354 11 1 0 -3.636902 -1.229429 1.118115 12 1 0 -1.936938 -2.506624 -0.183568 13 1 0 0.001381 -2.550065 -1.663618 14 1 0 0.000864 2.550689 -1.662915 15 8 0 1.881795 -0.000194 2.215120 16 8 0 3.153358 -0.000083 -0.089382 17 16 0 2.085071 0.000073 0.825023 18 1 0 0.778452 1.041323 -2.258915 19 1 0 0.778604 -1.040378 -2.259279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488017 0.000000 3 C 2.526980 1.473212 0.000000 4 C 2.875056 2.468999 1.346703 0.000000 5 C 2.468999 2.875056 2.438181 1.458309 0.000000 6 C 1.473211 2.526980 2.832815 2.438181 1.346703 7 C 1.343609 2.486246 3.780604 4.218155 3.674788 8 C 2.486246 1.343609 2.441698 3.674788 4.218156 9 H 3.499303 2.187598 1.090234 2.129648 3.441804 10 H 3.962753 3.470720 2.134101 1.089177 2.184217 11 H 3.470720 3.962754 3.393729 2.184217 1.089177 12 H 2.187598 3.499303 3.922974 3.441804 2.129648 13 H 2.137607 3.487029 4.664383 4.878665 4.045108 14 H 3.487028 2.137606 2.703141 4.045108 4.878665 15 O 4.297706 4.297782 4.730531 5.092715 5.092615 16 O 4.220560 4.220750 5.295313 6.097438 6.097285 17 S 3.567193 3.567256 4.389700 5.015605 5.015532 18 H 2.773179 2.143109 3.453745 4.601974 4.920765 19 H 2.143111 2.773181 4.222018 4.920766 4.601975 6 7 8 9 10 6 C 0.000000 7 C 2.441698 0.000000 8 C 3.780604 2.940917 0.000000 9 H 3.922974 4.658579 2.638054 0.000000 10 H 3.393728 5.305101 4.573334 2.493087 0.000000 11 H 2.134101 4.573333 5.305102 4.305523 2.457981 12 H 1.090234 2.638053 4.658580 5.013074 4.305522 13 H 2.703141 1.079997 4.020857 5.614265 5.937741 14 H 4.664382 4.020856 1.079997 2.439163 4.766467 15 O 4.730338 4.548981 4.549060 5.159647 5.759541 16 O 5.294983 3.820305 3.820665 5.675298 7.005727 17 S 4.389551 3.560968 3.561031 4.845589 5.860025 18 H 4.222017 2.700200 1.081192 3.719224 5.562303 19 H 3.453746 1.081193 2.700202 4.926293 6.004666 11 12 13 14 15 11 H 0.000000 12 H 2.493087 0.000000 13 H 4.766468 2.439163 0.000000 14 H 5.937741 5.614265 5.100754 0.000000 15 O 5.759380 5.159324 5.008234 5.008400 0.000000 16 O 7.005496 5.674746 4.349205 4.349789 2.632034 17 S 5.859911 4.845343 4.127748 4.127880 1.404881 18 H 6.004665 4.926291 3.722403 1.799457 4.724311 19 H 5.562304 3.719224 1.799456 3.722404 4.724327 16 17 18 19 16 O 0.000000 17 S 1.406191 0.000000 18 H 3.381061 3.507439 0.000000 19 H 3.380847 3.507466 2.081701 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4356824 0.5775554 0.5536199 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2835571005 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000375 0.000000 -0.000472 Rot= 1.000000 0.000000 -0.000053 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130622164544E-01 A.U. after 11 cycles NFock= 10 Conv=0.87D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.54D-03 Max=1.36D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.54D-06 Max=5.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.29D-07 Max=5.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.45D-08 Max=2.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.08D-09 Max=5.18D-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 -0.000116121 -0.000003616 -0.000142543 2 6 -0.000116118 0.000003627 -0.000142567 3 6 -0.000060874 -0.000005220 -0.000064829 4 6 0.000001355 0.000003296 0.000003178 5 6 0.000001336 -0.000003279 0.000003158 6 6 -0.000060913 0.000005227 -0.000064848 7 6 -0.000170095 0.000004730 -0.000205137 8 6 -0.000170153 -0.000004748 -0.000205236 9 1 -0.000005275 -0.000000554 -0.000005981 10 1 0.000005985 -0.000000752 0.000003500 11 1 0.000005979 0.000000754 0.000003499 12 1 -0.000005281 0.000000556 -0.000005985 13 1 -0.000014261 0.000000330 -0.000017880 14 1 -0.000014267 -0.000000332 -0.000017892 15 8 0.000505054 -0.000000380 0.000276184 16 8 -0.000071423 -0.000000165 0.000063573 17 16 0.000323357 0.000000528 0.000560774 18 1 -0.000019148 0.000000061 -0.000020489 19 1 -0.000019137 -0.000000063 -0.000020480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560774 RMS 0.000131660 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt137 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 17 Maximum DWI gradient std dev = 0.011275044 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 12.69896 # OF POINTS ALONG THE PATH = 137 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.912201 -0.743870 -0.975723 2 6 0 -0.912363 0.744120 -0.975535 3 6 0 -1.951023 1.416308 -0.175714 4 6 0 -2.868735 0.728874 0.530579 5 6 0 -2.868550 -0.729434 0.530429 6 6 0 -1.950673 -1.416488 -0.176021 7 6 0 -0.014534 -1.470099 -1.662775 8 6 0 -0.014816 1.470719 -1.662353 9 1 0 -1.940450 2.506438 -0.186326 10 1 0 -3.635418 1.228546 1.121189 11 1 0 -3.635096 -1.229422 1.120947 12 1 0 -1.939824 -2.506612 -0.186858 13 1 0 -0.006229 -2.549999 -1.673260 14 1 0 -0.006748 2.550623 -1.672565 15 8 0 1.898880 -0.000208 2.226136 16 8 0 3.151669 -0.000089 -0.088197 17 16 0 2.090332 0.000083 0.834303 18 1 0 0.769163 1.041098 -2.270447 19 1 0 0.769319 -1.040155 -2.270804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487989 0.000000 3 C 2.526961 1.473216 0.000000 4 C 2.875056 2.469009 1.346704 0.000000 5 C 2.469009 2.875057 2.438176 1.458308 0.000000 6 C 1.473216 2.526962 2.832796 2.438176 1.346704 7 C 1.343598 2.486194 3.780567 4.218146 3.674798 8 C 2.486194 1.343598 2.441711 3.674798 4.218147 9 H 3.499277 2.187596 1.090232 2.129647 3.441797 10 H 3.962749 3.470727 2.134104 1.089171 2.184209 11 H 3.470727 3.962749 3.393718 2.184209 1.089171 12 H 2.187596 3.499278 3.922952 3.441797 2.129647 13 H 2.137626 3.486993 4.664382 4.878715 4.045193 14 H 3.486992 2.137625 2.703227 4.045192 4.878715 15 O 4.325171 4.325252 4.753647 5.112399 5.112296 16 O 4.225630 4.225823 5.296349 6.095863 6.095710 17 S 3.583973 3.584032 4.399816 5.021527 5.021458 18 H 2.772977 2.143018 3.453708 4.601906 4.920634 19 H 2.143019 2.772979 4.221833 4.920635 4.601907 6 7 8 9 10 6 C 0.000000 7 C 2.441711 0.000000 8 C 3.780567 2.940818 0.000000 9 H 3.922952 4.658530 2.638075 0.000000 10 H 3.393718 5.305087 4.573348 2.493094 0.000000 11 H 2.134104 4.573348 5.305087 4.305512 2.457969 12 H 1.090232 2.638074 4.658530 5.013050 4.305512 13 H 2.703227 1.079983 4.020741 5.614244 5.937791 14 H 4.664381 4.020741 1.079982 2.439275 4.766570 15 O 4.753447 4.576610 4.576702 5.181091 5.775743 16 O 5.296017 3.829500 3.829866 5.676442 7.002622 17 S 4.399676 3.581522 3.581579 4.854967 5.863074 18 H 4.221831 2.699918 1.081192 3.719245 5.562254 19 H 3.453709 1.081192 2.699920 4.926075 6.004526 11 12 13 14 15 11 H 0.000000 12 H 2.493094 0.000000 13 H 4.766571 2.439275 0.000000 14 H 5.937791 5.614243 5.100621 0.000000 15 O 5.775578 5.180757 5.033504 5.033689 0.000000 16 O 7.002391 5.675887 4.357383 4.357976 2.631657 17 S 5.862966 4.854735 4.145643 4.145767 1.404938 18 H 6.004525 4.926074 3.722075 1.799490 4.751825 19 H 5.562254 3.719245 1.799490 3.722076 4.751828 16 17 18 19 16 O 0.000000 17 S 1.406216 0.000000 18 H 3.394499 3.531101 0.000000 19 H 3.394275 3.531128 2.081253 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4293801 0.5755683 0.5508526 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0321080791 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000374 0.000000 -0.000468 Rot= 1.000000 0.000000 -0.000051 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131182586883E-01 A.U. after 11 cycles NFock= 10 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.28D-07 Max=5.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.44D-08 Max=2.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.89D-09 Max=6.12D-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 -0.000108963 -0.000003443 -0.000132995 2 6 -0.000108963 0.000003454 -0.000133023 3 6 -0.000058138 -0.000004941 -0.000061870 4 6 -0.000000624 0.000003112 0.000000159 5 6 -0.000000642 -0.000003095 0.000000140 6 6 -0.000058176 0.000004948 -0.000061887 7 6 -0.000158718 0.000004425 -0.000190068 8 6 -0.000158783 -0.000004442 -0.000190171 9 1 -0.000005034 -0.000000528 -0.000005693 10 1 0.000005401 -0.000000710 0.000002909 11 1 0.000005395 0.000000712 0.000002907 12 1 -0.000005040 0.000000529 -0.000005697 13 1 -0.000013296 0.000000309 -0.000016553 14 1 -0.000013302 -0.000000311 -0.000016564 15 8 0.000485518 -0.000000394 0.000254657 16 8 -0.000077953 -0.000000179 0.000059008 17 16 0.000307036 0.000000559 0.000532573 18 1 -0.000017865 0.000000078 -0.000018921 19 1 -0.000017853 -0.000000080 -0.000018910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532573 RMS 0.000124736 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt138 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.012370724 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 12.94318 # OF POINTS ALONG THE PATH = 138 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.917468 -0.743856 -0.982085 2 6 0 -0.917632 0.744106 -0.981898 3 6 0 -1.953752 1.416299 -0.178787 4 6 0 -2.869025 0.728874 0.530675 5 6 0 -2.868841 -0.729432 0.530524 6 6 0 -1.953404 -1.416478 -0.179094 7 6 0 -0.022003 -1.470051 -1.672021 8 6 0 -0.022288 1.470671 -1.671604 9 1 0 -1.943365 2.506426 -0.189641 10 1 0 -3.633764 1.228540 1.123794 11 1 0 -3.633444 -1.229415 1.123550 12 1 0 -1.942741 -2.506600 -0.190176 13 1 0 -0.013737 -2.549935 -1.682708 14 1 0 -0.014260 2.550559 -1.682020 15 8 0 1.916262 -0.000224 2.237113 16 8 0 3.149695 -0.000096 -0.087178 17 16 0 2.095583 0.000094 0.843608 18 1 0 0.760017 1.040882 -2.281731 19 1 0 0.760178 -1.039939 -2.282081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487962 0.000000 3 C 2.526943 1.473220 0.000000 4 C 2.875057 2.469018 1.346705 0.000000 5 C 2.469017 2.875057 2.438170 1.458307 0.000000 6 C 1.473220 2.526943 2.832777 2.438170 1.346705 7 C 1.343589 2.486144 3.780532 4.218137 3.674807 8 C 2.486145 1.343589 2.441723 3.674808 4.218138 9 H 3.499252 2.187594 1.090230 2.129646 3.441791 10 H 3.962743 3.470733 2.134107 1.089165 2.184201 11 H 3.470733 3.962744 3.393708 2.184201 1.089165 12 H 2.187594 3.499252 3.922931 3.441790 2.129646 13 H 2.137645 3.486957 4.664381 4.878763 4.045274 14 H 3.486956 2.137644 2.703310 4.045274 4.878763 15 O 4.352729 4.352816 4.777040 5.132493 5.132387 16 O 4.230349 4.230544 5.297144 6.094106 6.093952 17 S 3.600707 3.600762 4.409994 5.027562 5.027498 18 H 2.772784 2.142930 3.453673 4.601840 4.920509 19 H 2.142931 2.772786 4.221655 4.920510 4.601841 6 7 8 9 10 6 C 0.000000 7 C 2.441723 0.000000 8 C 3.780532 2.940722 0.000000 9 H 3.922931 4.658482 2.638094 0.000000 10 H 3.393708 5.305073 4.573362 2.493101 0.000000 11 H 2.134107 4.573361 5.305073 4.305502 2.457956 12 H 1.090230 2.638093 4.658482 5.013026 4.305502 13 H 2.703310 1.079968 4.020630 5.614223 5.937839 14 H 4.664381 4.020630 1.079968 2.439383 4.766669 15 O 4.776834 4.604192 4.604299 5.202801 5.792419 16 O 5.296810 3.838249 3.838624 5.677359 6.999379 17 S 4.409863 3.601928 3.601980 4.864401 5.866259 18 H 4.221653 2.699646 1.081192 3.719265 5.562206 19 H 3.453674 1.081192 2.699648 4.925866 6.004391 11 12 13 14 15 11 H 0.000000 12 H 2.493101 0.000000 13 H 4.766670 2.439383 0.000000 14 H 5.937838 5.614222 5.100494 0.000000 15 O 5.792250 5.202456 5.058746 5.058953 0.000000 16 O 6.999147 5.676801 4.365168 4.365772 2.631289 17 S 5.866158 4.864184 4.163430 4.163544 1.404995 18 H 6.004390 4.925864 3.721759 1.799523 4.779200 19 H 5.562207 3.719265 1.799522 3.721761 4.779189 16 17 18 19 16 O 0.000000 17 S 1.406241 0.000000 18 H 3.407383 3.554535 0.000000 19 H 3.407148 3.554561 2.080821 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4232923 0.5735607 0.5481055 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7840239742 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000373 0.000000 -0.000463 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131711067370E-01 A.U. after 11 cycles NFock= 10 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.56D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.76D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.49D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.27D-07 Max=5.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.43D-08 Max=2.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.20D-09 Max=5.50D-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 -0.000101858 -0.000003244 -0.000123569 2 6 -0.000101860 0.000003255 -0.000123599 3 6 -0.000055460 -0.000004643 -0.000058914 4 6 -0.000002638 0.000002931 -0.000002727 5 6 -0.000002659 -0.000002916 -0.000002746 6 6 -0.000055492 0.000004650 -0.000058925 7 6 -0.000147422 0.000004112 -0.000175270 8 6 -0.000147495 -0.000004131 -0.000175378 9 1 -0.000004792 -0.000000496 -0.000005402 10 1 0.000004807 -0.000000665 0.000002345 11 1 0.000004801 0.000000667 0.000002343 12 1 -0.000004798 0.000000497 -0.000005405 13 1 -0.000012350 0.000000288 -0.000015260 14 1 -0.000012356 -0.000000289 -0.000015273 15 8 0.000465945 -0.000000411 0.000233129 16 8 -0.000084358 -0.000000196 0.000054828 17 16 0.000291123 0.000000593 0.000504571 18 1 -0.000016575 0.000000095 -0.000017379 19 1 -0.000016563 -0.000000098 -0.000017368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504571 RMS 0.000117914 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt139 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.013651376 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 13.18741 # OF POINTS ALONG THE PATH = 139 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.922694 -0.743843 -0.988356 2 6 0 -0.922858 0.744093 -0.988171 3 6 0 -1.956519 1.416290 -0.181894 4 6 0 -2.869428 0.728874 0.530619 5 6 0 -2.869244 -0.729431 0.530467 6 6 0 -1.956172 -1.416468 -0.182202 7 6 0 -0.029360 -1.470006 -1.681065 8 6 0 -0.029648 1.470625 -1.680655 9 1 0 -1.946314 2.506414 -0.192984 10 1 0 -3.632285 1.228534 1.126150 11 1 0 -3.631967 -1.229408 1.125905 12 1 0 -1.945693 -2.506588 -0.193521 13 1 0 -0.021130 -2.549874 -1.691944 14 1 0 -0.021657 2.550497 -1.691264 15 8 0 1.933960 -0.000241 2.248043 16 8 0 3.147411 -0.000105 -0.086341 17 16 0 2.100823 0.000107 0.852934 18 1 0 0.751038 1.040674 -2.292740 19 1 0 0.751205 -1.039733 -2.293080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487936 0.000000 3 C 2.526925 1.473223 0.000000 4 C 2.875057 2.469026 1.346707 0.000000 5 C 2.469026 2.875058 2.438164 1.458305 0.000000 6 C 1.473223 2.526925 2.832758 2.438164 1.346707 7 C 1.343579 2.486096 3.780498 4.218129 3.674816 8 C 2.486096 1.343579 2.441735 3.674817 4.218129 9 H 3.499226 2.187592 1.090228 2.129645 3.441784 10 H 3.962738 3.470739 2.134109 1.089159 2.184193 11 H 3.470739 3.962738 3.393697 2.184193 1.089159 12 H 2.187592 3.499226 3.922910 3.441784 2.129646 13 H 2.137663 3.486923 4.664380 4.878809 4.045353 14 H 3.486922 2.137662 2.703390 4.045353 4.878809 15 O 4.380376 4.380470 4.800727 5.153027 5.152918 16 O 4.234682 4.234881 5.297679 6.092159 6.092004 17 S 3.617384 3.617434 4.420235 5.033725 5.033665 18 H 2.772597 2.142846 3.453639 4.601777 4.920388 19 H 2.142847 2.772600 4.221484 4.920389 4.601778 6 7 8 9 10 6 C 0.000000 7 C 2.441734 0.000000 8 C 3.780498 2.940631 0.000000 9 H 3.922909 4.658435 2.638111 0.000000 10 H 3.393697 5.305059 4.573374 2.493108 0.000000 11 H 2.134109 4.573374 5.305059 4.305492 2.457943 12 H 1.090228 2.638110 4.658435 5.013001 4.305492 13 H 2.703390 1.079955 4.020524 5.614202 5.937884 14 H 4.664379 4.020524 1.079954 2.439486 4.766764 15 O 4.800513 4.631709 4.631832 5.224793 5.809614 16 O 5.297342 3.846508 3.846893 5.678032 6.995996 17 S 4.420114 3.622163 3.622210 4.873894 5.869600 18 H 4.221482 2.699385 1.081193 3.719284 5.562160 19 H 3.453640 1.081193 2.699387 4.925664 6.004261 11 12 13 14 15 11 H 0.000000 12 H 2.493108 0.000000 13 H 4.766764 2.439485 0.000000 14 H 5.937884 5.614202 5.100372 0.000000 15 O 5.809440 5.224435 5.083946 5.084176 0.000000 16 O 6.995762 5.677469 4.372521 4.373139 2.630933 17 S 5.869506 4.873692 4.181088 4.181192 1.405052 18 H 6.004260 4.925662 3.721456 1.799555 4.806403 19 H 5.562161 3.719284 1.799554 3.721458 4.806376 16 17 18 19 16 O 0.000000 17 S 1.406266 0.000000 18 H 3.419652 3.577704 0.000000 19 H 3.419405 3.577729 2.080407 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4174274 0.5715324 0.5453798 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5394824473 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000372 0.000000 -0.000458 Rot= 1.000000 0.000000 -0.000047 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132208132332E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.47D-06 Max=4.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.26D-07 Max=6.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.42D-08 Max=2.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.54D-09 Max=5.70D-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 -0.000094845 -0.000003036 -0.000114302 2 6 -0.000094855 0.000003048 -0.000114336 3 6 -0.000052821 -0.000004326 -0.000055977 4 6 -0.000004699 0.000002738 -0.000005468 5 6 -0.000004716 -0.000002722 -0.000005481 6 6 -0.000052854 0.000004332 -0.000055983 7 6 -0.000136260 0.000003786 -0.000160781 8 6 -0.000136338 -0.000003806 -0.000160896 9 1 -0.000004558 -0.000000463 -0.000005115 10 1 0.000004203 -0.000000618 0.000001812 11 1 0.000004197 0.000000620 0.000001810 12 1 -0.000004563 0.000000463 -0.000005118 13 1 -0.000011409 0.000000265 -0.000013993 14 1 -0.000011417 -0.000000267 -0.000014005 15 8 0.000446399 -0.000000423 0.000211604 16 8 -0.000090615 -0.000000208 0.000051101 17 16 0.000275718 0.000000619 0.000476881 18 1 -0.000015290 0.000000106 -0.000015882 19 1 -0.000015277 -0.000000108 -0.000015871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476881 RMS 0.000111225 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt140 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.015163937 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 13.43163 # OF POINTS ALONG THE PATH = 140 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.927871 -0.743830 -0.994526 2 6 0 -0.928035 0.744080 -0.994342 3 6 0 -1.959330 1.416281 -0.185036 4 6 0 -2.869959 0.728873 0.530399 5 6 0 -2.869777 -0.729430 0.530246 6 6 0 -1.958984 -1.416459 -0.185345 7 6 0 -0.036589 -1.469963 -1.689888 8 6 0 -0.036881 1.470581 -1.689484 9 1 0 -1.949303 2.506402 -0.196356 10 1 0 -3.631005 1.228528 1.128235 11 1 0 -3.630689 -1.229401 1.127987 12 1 0 -1.948685 -2.506575 -0.196894 13 1 0 -0.028392 -2.549817 -1.700947 14 1 0 -0.028925 2.550439 -1.700277 15 8 0 1.951997 -0.000259 2.258916 16 8 0 3.144794 -0.000114 -0.085701 17 16 0 2.106052 0.000120 0.862280 18 1 0 0.742250 1.040475 -2.303441 19 1 0 0.742423 -1.039534 -2.303772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487909 0.000000 3 C 2.526906 1.473227 0.000000 4 C 2.875057 2.469035 1.346708 0.000000 5 C 2.469035 2.875058 2.438158 1.458303 0.000000 6 C 1.473227 2.526907 2.832739 2.438158 1.346708 7 C 1.343571 2.486050 3.780464 4.218120 3.674825 8 C 2.486050 1.343571 2.441745 3.674825 4.218121 9 H 3.499200 2.187590 1.090226 2.129645 3.441777 10 H 3.962732 3.470745 2.134111 1.089153 2.184184 11 H 3.470745 3.962732 3.393686 2.184184 1.089153 12 H 2.187590 3.499201 3.922888 3.441777 2.129645 13 H 2.137681 3.486890 4.664379 4.878853 4.045428 14 H 3.486889 2.137680 2.703466 4.045428 4.878853 15 O 4.408108 4.408210 4.824724 5.174038 5.173924 16 O 4.238593 4.238796 5.297935 6.090013 6.089857 17 S 3.633989 3.634035 4.430543 5.040031 5.039976 18 H 2.772419 2.142765 3.453607 4.601717 4.920272 19 H 2.142767 2.772421 4.221319 4.920274 4.601718 6 7 8 9 10 6 C 0.000000 7 C 2.441744 0.000000 8 C 3.780465 2.940544 0.000000 9 H 3.922888 4.658389 2.638126 0.000000 10 H 3.393686 5.305045 4.573386 2.493115 0.000000 11 H 2.134111 4.573385 5.305045 4.305481 2.457930 12 H 1.090226 2.638125 4.658389 5.012977 4.305481 13 H 2.703467 1.079941 4.020423 5.614181 5.937927 14 H 4.664378 4.020423 1.079941 2.439584 4.766855 15 O 4.824500 4.659137 4.659278 5.247081 5.827372 16 O 5.297595 3.854227 3.854624 5.678441 6.992471 17 S 4.430432 3.642199 3.642241 4.883448 5.873120 18 H 4.221317 2.699136 1.081194 3.719302 5.562115 19 H 3.453608 1.081195 2.699138 4.925470 6.004137 11 12 13 14 15 11 H 0.000000 12 H 2.493115 0.000000 13 H 4.766855 2.439583 0.000000 14 H 5.937927 5.614181 5.100256 0.000000 15 O 5.827193 5.246708 5.109080 5.109337 0.000000 16 O 6.992236 5.677873 4.379397 4.380031 2.630589 17 S 5.873034 4.883264 4.198591 4.198685 1.405107 18 H 6.004135 4.925468 3.721166 1.799586 4.833397 19 H 5.562116 3.719302 1.799585 3.721168 4.833352 16 17 18 19 16 O 0.000000 17 S 1.406291 0.000000 18 H 3.431241 3.600567 0.000000 19 H 3.430980 3.600591 2.080009 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4117951 0.5694832 0.5426766 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.2986876668 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000370 0.000000 -0.000453 Rot= 1.000000 0.000000 -0.000044 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132674430564E-01 A.U. after 12 cycles NFock= 11 Conv=0.30D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.58D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.44D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.41D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.69D-09 Max=5.72D-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 -0.000087993 -0.000002804 -0.000105231 2 6 -0.000087993 0.000002818 -0.000105258 3 6 -0.000050232 -0.000003983 -0.000053076 4 6 -0.000006799 0.000002516 -0.000008046 5 6 -0.000006815 -0.000002498 -0.000008064 6 6 -0.000050264 0.000003990 -0.000053078 7 6 -0.000125245 0.000003447 -0.000146636 8 6 -0.000125340 -0.000003471 -0.000146769 9 1 -0.000004329 -0.000000428 -0.000004833 10 1 0.000003593 -0.000000567 0.000001311 11 1 0.000003586 0.000000569 0.000001309 12 1 -0.000004334 0.000000428 -0.000004836 13 1 -0.000010490 0.000000241 -0.000012761 14 1 -0.000010498 -0.000000244 -0.000012777 15 8 0.000426942 -0.000000441 0.000190115 16 8 -0.000096694 -0.000000223 0.000047884 17 16 0.000260910 0.000000653 0.000449591 18 1 -0.000014011 0.000000110 -0.000014429 19 1 -0.000013994 -0.000000112 -0.000014416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449591 RMS 0.000104698 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.016950725 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 13.67585 # OF POINTS ALONG THE PATH = 141 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.932991 -0.743816 -1.000581 2 6 0 -0.933157 0.744066 -1.000399 3 6 0 -1.962188 1.416271 -0.188216 4 6 0 -2.870636 0.728873 0.529999 5 6 0 -2.870455 -0.729428 0.529845 6 6 0 -1.961844 -1.416449 -0.188525 7 6 0 -0.043671 -1.469923 -1.698463 8 6 0 -0.043969 1.470540 -1.698068 9 1 0 -1.952336 2.506390 -0.199758 10 1 0 -3.629952 1.228523 1.130024 11 1 0 -3.629639 -1.229394 1.129774 12 1 0 -1.951721 -2.506563 -0.200298 13 1 0 -0.035506 -2.549762 -1.709693 14 1 0 -0.036045 2.550383 -1.709035 15 8 0 1.970392 -0.000281 2.269723 16 8 0 3.141819 -0.000125 -0.085276 17 16 0 2.111269 0.000136 0.871641 18 1 0 0.733681 1.040283 -2.313801 19 1 0 0.733862 -1.039345 -2.314120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487883 0.000000 3 C 2.526888 1.473231 0.000000 4 C 2.875057 2.469043 1.346709 0.000000 5 C 2.469043 2.875058 2.438152 1.458301 0.000000 6 C 1.473230 2.526888 2.832720 2.438152 1.346709 7 C 1.343562 2.486006 3.780433 4.218112 3.674833 8 C 2.486006 1.343563 2.441754 3.674833 4.218113 9 H 3.499174 2.187587 1.090224 2.129645 3.441770 10 H 3.962726 3.470750 2.134114 1.089147 2.184175 11 H 3.470750 3.962726 3.393675 2.184176 1.089147 12 H 2.187587 3.499175 3.922866 3.441770 2.129645 13 H 2.137699 3.486858 4.664377 4.878896 4.045501 14 H 3.486857 2.137698 2.703540 4.045501 4.878896 15 O 4.435918 4.436028 4.849048 5.195561 5.195443 16 O 4.242044 4.242252 5.297893 6.087661 6.087503 17 S 3.650507 3.650547 4.440922 5.046499 5.046450 18 H 2.772247 2.142689 3.453576 4.601660 4.920162 19 H 2.142690 2.772250 4.221162 4.920164 4.601661 6 7 8 9 10 6 C 0.000000 7 C 2.441754 0.000000 8 C 3.780433 2.940463 0.000000 9 H 3.922866 4.658345 2.638140 0.000000 10 H 3.393675 5.305031 4.573396 2.493122 0.000000 11 H 2.134113 4.573395 5.305032 4.305471 2.457916 12 H 1.090224 2.638139 4.658345 5.012952 4.305470 13 H 2.703540 1.079928 4.020327 5.614161 5.937968 14 H 4.664377 4.020327 1.079928 2.439677 4.766942 15 O 4.848814 4.686448 4.686612 5.269680 5.845744 16 O 5.297548 3.861350 3.861762 5.678568 6.988806 17 S 4.440824 3.662004 3.662041 4.893066 5.876845 18 H 4.221159 2.698898 1.081197 3.719319 5.562073 19 H 3.453577 1.081198 2.698900 4.925284 6.004017 11 12 13 14 15 11 H 0.000000 12 H 2.493122 0.000000 13 H 4.766942 2.439676 0.000000 14 H 5.937968 5.614161 5.100145 0.000000 15 O 5.845558 5.269291 5.134124 5.134412 0.000000 16 O 6.988569 5.677994 4.385746 4.386400 2.630259 17 S 5.876768 4.892901 4.215911 4.215994 1.405162 18 H 6.004015 4.925281 3.720889 1.799617 4.860135 19 H 5.562074 3.719318 1.799616 3.720891 4.860069 16 17 18 19 16 O 0.000000 17 S 1.406315 0.000000 18 H 3.442078 3.623078 0.000000 19 H 3.441799 3.623098 2.079628 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4064070 0.5674125 0.5399971 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.0618737758 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000369 0.000000 -0.000447 Rot= 1.000000 0.000000 -0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133110730840E-01 A.U. after 12 cycles NFock= 11 Conv=0.31D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.10D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.42D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=2.54D-08 Max=2.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.75D-09 Max=5.80D-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 -0.000081272 -0.000002561 -0.000096353 2 6 -0.000081278 0.000002574 -0.000096396 3 6 -0.000047734 -0.000003624 -0.000050229 4 6 -0.000008919 0.000002293 -0.000010464 5 6 -0.000008938 -0.000002274 -0.000010479 6 6 -0.000047764 0.000003630 -0.000050231 7 6 -0.000114461 0.000003097 -0.000132914 8 6 -0.000114566 -0.000003124 -0.000133052 9 1 -0.000004108 -0.000000391 -0.000004555 10 1 0.000002976 -0.000000512 0.000000844 11 1 0.000002970 0.000000513 0.000000842 12 1 -0.000004114 0.000000392 -0.000004557 13 1 -0.000009582 0.000000218 -0.000011558 14 1 -0.000009593 -0.000000220 -0.000011574 15 8 0.000407640 -0.000000461 0.000168690 16 8 -0.000102556 -0.000000240 0.000045252 17 16 0.000246771 0.000000691 0.000422773 18 1 -0.000012743 0.000000111 -0.000013025 19 1 -0.000012727 -0.000000114 -0.000013013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422773 RMS 0.000098361 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt142 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 147 Maximum DWI gradient std dev = 0.019072444 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 13.92007 # OF POINTS ALONG THE PATH = 142 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.938047 -0.743803 -1.006507 2 6 0 -0.938214 0.744053 -1.006328 3 6 0 -1.965103 1.416262 -0.191433 4 6 0 -2.871479 0.728872 0.529405 5 6 0 -2.871299 -0.729427 0.529250 6 6 0 -1.964760 -1.416439 -0.191743 7 6 0 -0.050587 -1.469885 -1.706764 8 6 0 -0.050892 1.470502 -1.706379 9 1 0 -1.955420 2.506378 -0.203191 10 1 0 -3.629156 1.228517 1.131489 11 1 0 -3.628847 -1.229386 1.131236 12 1 0 -1.954809 -2.506550 -0.203733 13 1 0 -0.042450 -2.549709 -1.718154 14 1 0 -0.042997 2.550330 -1.717510 15 8 0 1.989168 -0.000304 2.280447 16 8 0 3.138460 -0.000137 -0.085082 17 16 0 2.116474 0.000154 0.881011 18 1 0 0.725362 1.040100 -2.323776 19 1 0 0.725553 -1.039163 -2.324082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487857 0.000000 3 C 2.526870 1.473234 0.000000 4 C 2.875057 2.469052 1.346711 0.000000 5 C 2.469052 2.875058 2.438146 1.458299 0.000000 6 C 1.473234 2.526870 2.832701 2.438145 1.346711 7 C 1.343555 2.485963 3.780402 4.218105 3.674840 8 C 2.485963 1.343555 2.441763 3.674840 4.218106 9 H 3.499148 2.187584 1.090222 2.129644 3.441763 10 H 3.962719 3.470755 2.134115 1.089140 2.184166 11 H 3.470755 3.962720 3.393664 2.184167 1.089140 12 H 2.187584 3.499149 3.922845 3.441763 2.129644 13 H 2.137717 3.486827 4.664376 4.878937 4.045571 14 H 3.486826 2.137716 2.703610 4.045570 4.878937 15 O 4.463793 4.463913 4.873716 5.217637 5.217514 16 O 4.244994 4.245207 5.297532 6.085098 6.084938 17 S 3.666919 3.666954 4.451378 5.053150 5.053108 18 H 2.772083 2.142615 3.453547 4.601605 4.920056 19 H 2.142617 2.772085 4.221011 4.920058 4.601606 6 7 8 9 10 6 C 0.000000 7 C 2.441762 0.000000 8 C 3.780402 2.940386 0.000000 9 H 3.922844 4.658302 2.638151 0.000000 10 H 3.393663 5.305017 4.573405 2.493129 0.000000 11 H 2.134115 4.573404 5.305018 4.305460 2.457903 12 H 1.090222 2.638150 4.658303 5.012927 4.305459 13 H 2.703610 1.079916 4.020237 5.614141 5.938007 14 H 4.664375 4.020236 1.079915 2.439765 4.767025 15 O 4.873470 4.713610 4.713799 5.292607 5.864783 16 O 5.297183 3.867820 3.868249 5.678396 6.985003 17 S 4.451292 3.681541 3.681573 4.902751 5.880806 18 H 4.221008 2.698671 1.081201 3.719334 5.562031 19 H 3.453547 1.081201 2.698674 4.925105 6.003902 11 12 13 14 15 11 H 0.000000 12 H 2.493129 0.000000 13 H 4.767025 2.439765 0.000000 14 H 5.938007 5.614141 5.100040 0.000000 15 O 5.864590 5.292199 5.159046 5.159370 0.000000 16 O 6.984764 5.677814 4.391518 4.392195 2.629943 17 S 5.880739 4.902609 4.233015 4.233087 1.405215 18 H 6.003900 4.925102 3.720625 1.799647 4.886565 19 H 5.562032 3.719333 1.799646 3.720627 4.886476 16 17 18 19 16 O 0.000000 17 S 1.406340 0.000000 18 H 3.452085 3.645180 0.000000 19 H 3.451785 3.645197 2.079264 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4012768 0.5653201 0.5373429 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.8293061299 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000367 0.000000 -0.000439 Rot= 1.000000 0.000000 -0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133517917597E-01 A.U. after 12 cycles NFock= 11 Conv=0.31D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.60D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.05D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.24D-07 Max=6.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.64D-08 Max=2.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.77D-09 Max=5.84D-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 -0.000074753 -0.000002295 -0.000087737 2 6 -0.000074755 0.000002310 -0.000087781 3 6 -0.000045322 -0.000003242 -0.000047437 4 6 -0.000011065 0.000002052 -0.000012720 5 6 -0.000011085 -0.000002031 -0.000012732 6 6 -0.000045344 0.000003248 -0.000047436 7 6 -0.000103922 0.000002740 -0.000119625 8 6 -0.000104041 -0.000002768 -0.000119770 9 1 -0.000003895 -0.000000351 -0.000004282 10 1 0.000002357 -0.000000455 0.000000412 11 1 0.000002351 0.000000456 0.000000410 12 1 -0.000003900 0.000000352 -0.000004283 13 1 -0.000008703 0.000000192 -0.000010398 14 1 -0.000008713 -0.000000195 -0.000010415 15 8 0.000388547 -0.000000483 0.000147354 16 8 -0.000108180 -0.000000259 0.000043256 17 16 0.000233389 0.000000732 0.000396517 18 1 -0.000011493 0.000000108 -0.000011675 19 1 -0.000011474 -0.000000110 -0.000011660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396517 RMS 0.000092246 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt143 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 155 Maximum DWI gradient std dev = 0.021592575 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 14.16429 # OF POINTS ALONG THE PATH = 143 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.943029 -0.743791 -1.012286 2 6 0 -0.943197 0.744040 -1.012110 3 6 0 -1.968080 1.416253 -0.194691 4 6 0 -2.872510 0.728872 0.528598 5 6 0 -2.872331 -0.729425 0.528442 6 6 0 -1.967738 -1.416429 -0.195000 7 6 0 -0.057314 -1.469850 -1.714757 8 6 0 -0.057625 1.470466 -1.714384 9 1 0 -1.958562 2.506365 -0.206657 10 1 0 -3.628654 1.228511 1.132599 11 1 0 -3.628348 -1.229378 1.132344 12 1 0 -1.957953 -2.506537 -0.207199 13 1 0 -0.049201 -2.549660 -1.726299 14 1 0 -0.049758 2.550280 -1.725670 15 8 0 2.008347 -0.000331 2.291073 16 8 0 3.134691 -0.000152 -0.085136 17 16 0 2.121665 0.000174 0.890382 18 1 0 0.717331 1.039925 -2.333321 19 1 0 0.717532 -1.038990 -2.333612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526852 1.473237 0.000000 4 C 2.875057 2.469060 1.346712 0.000000 5 C 2.469060 2.875058 2.438140 1.458296 0.000000 6 C 1.473237 2.526852 2.832682 2.438139 1.346712 7 C 1.343547 2.485923 3.780373 4.218098 3.674847 8 C 2.485923 1.343547 2.441770 3.674847 4.218099 9 H 3.499123 2.187581 1.090220 2.129644 3.441756 10 H 3.962713 3.470759 2.134117 1.089133 2.184157 11 H 3.470759 3.962713 3.393652 2.184157 1.089133 12 H 2.187581 3.499123 3.922823 3.441756 2.129644 13 H 2.137734 3.486798 4.664374 4.878976 4.045637 14 H 3.486797 2.137733 2.703678 4.045637 4.878976 15 O 4.491719 4.491851 4.898745 5.240308 5.240178 16 O 4.247400 4.247620 5.296836 6.082319 6.082157 17 S 3.683203 3.683232 4.461914 5.060007 5.059972 18 H 2.771925 2.142545 3.453518 4.601553 4.919956 19 H 2.142547 2.771928 4.220866 4.919957 4.601554 6 7 8 9 10 6 C 0.000000 7 C 2.441769 0.000000 8 C 3.780373 2.940315 0.000000 9 H 3.922823 4.658261 2.638160 0.000000 10 H 3.393651 5.305004 4.573413 2.493136 0.000000 11 H 2.134117 4.573412 5.305004 4.305449 2.457889 12 H 1.090220 2.638159 4.658262 5.012902 4.305448 13 H 2.703678 1.079903 4.020152 5.614122 5.938044 14 H 4.664374 4.020152 1.079902 2.439849 4.767104 15 O 4.898484 4.740581 4.740798 5.315877 5.884548 16 O 5.296479 3.873573 3.874021 5.677906 6.981069 17 S 4.461843 3.700766 3.700793 4.912509 5.885037 18 H 4.220864 2.698456 1.081205 3.719348 5.561992 19 H 3.453519 1.081206 2.698459 4.924933 6.003792 11 12 13 14 15 11 H 0.000000 12 H 2.493136 0.000000 13 H 4.767103 2.439848 0.000000 14 H 5.938044 5.614122 5.099941 0.000000 15 O 5.884347 5.315446 5.183807 5.184172 0.000000 16 O 6.980827 5.677313 4.396655 4.397359 2.629642 17 S 5.884980 4.912390 4.249863 4.249924 1.405267 18 H 6.003790 4.924930 3.720373 1.799677 4.912624 19 H 5.561993 3.719347 1.799676 3.720375 4.912507 16 17 18 19 16 O 0.000000 17 S 1.406363 0.000000 18 H 3.461174 3.666811 0.000000 19 H 3.460850 3.666823 2.078916 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3964201 0.5632053 0.5347156 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.6012918461 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\chelatropic\exo IRC.chk" B after Tr= -0.000364 0.000000 -0.000431 Rot= 1.000000 0.000000 -0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133896985785E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.58D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.00D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.37D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.23D-07 Max=6.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.72D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.77D-09 Max=5.86D-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 -0.000068444 -0.000002013 -0.000079388 2 6 -0.000068456 0.000002028 -0.000079440 3 6 -0.000043003 -0.000002841 -0.000044715 4 6 -0.000013229 0.000001796 -0.000014811 5 6 -0.000013247 -0.000001775 -0.000014821 6 6 -0.000043025 0.000002847 -0.000044710 7 6 -0.000093675 0.000002376 -0.000106805 8 6 -0.000093803 -0.000002404 -0.000106962 9 1 -0.000003692 -0.000000310 -0.000004016 10 1 0.000001738 -0.000000395 0.000000015 11 1 0.000001732 0.000000396 0.000000014 12 1 -0.000003696 0.000000311 -0.000004017 13 1 -0.000007848 0.000000167 -0.000009280 14 1 -0.000007862 -0.000000170 -0.000009299 15 8 0.000369722 -0.000000508 0.000126137 16 8 -0.000113541 -0.000000277 0.000041949 17 16 0.000220835 0.000000775 0.000370891 18 1 -0.000010262 0.000000099 -0.000010378 19 1 -0.000010243 -0.000000101 -0.000010363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370891 RMS 0.000086380 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt144 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 167 Maximum DWI gradient std dev = 0.024587666 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 14.40850 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001496 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.004002 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01739 -14.40850 2 -0.01735 -14.16429 3 -0.01731 -13.92007 4 -0.01727 -13.67585 5 -0.01722 -13.43163 6 -0.01717 -13.18741 7 -0.01712 -12.94318 8 -0.01706 -12.69896 9 -0.01700 -12.45473 10 -0.01694 -12.21050 11 -0.01688 -11.96628 12 -0.01681 -11.72205 13 -0.01673 -11.47782 14 -0.01666 -11.23359 15 -0.01658 -10.98936 16 -0.01650 -10.74513 17 -0.01641 -10.50090 18 -0.01632 -10.25667 19 -0.01623 -10.01244 20 -0.01614 -9.76821 21 -0.01604 -9.52398 22 -0.01594 -9.27975 23 -0.01583 -9.03552 24 -0.01572 -8.79129 25 -0.01560 -8.54706 26 -0.01549 -8.30283 27 -0.01536 -8.05860 28 -0.01523 -7.81437 29 -0.01510 -7.57014 30 -0.01495 -7.32591 31 -0.01480 -7.08169 32 -0.01464 -6.83746 33 -0.01447 -6.59323 34 -0.01429 -6.34900 35 -0.01410 -6.10477 36 -0.01389 -5.86055 37 -0.01366 -5.61632 38 -0.01342 -5.37209 39 -0.01315 -5.12787 40 -0.01287 -4.88365 41 -0.01255 -4.63944 42 -0.01221 -4.39524 43 -0.01184 -4.15105 44 -0.01144 -3.90687 45 -0.01099 -3.66270 46 -0.01050 -3.41853 47 -0.00995 -3.17436 48 -0.00936 -2.93020 49 -0.00870 -2.68603 50 -0.00798 -2.44186 51 -0.00720 -2.19768 52 -0.00635 -1.95350 53 -0.00545 -1.70931 54 -0.00450 -1.46511 55 -0.00352 -1.22092 56 -0.00255 -0.97672 57 -0.00164 -0.73252 58 -0.00083 -0.48834 59 -0.00024 -0.24419 60 0.00000 0.00000 61 -0.00029 0.24418 62 -0.00134 0.48832 63 -0.00335 0.73251 64 -0.00640 0.97671 65 -0.01043 1.22091 66 -0.01526 1.46511 67 -0.02066 1.70931 68 -0.02642 1.95351 69 -0.03239 2.19771 70 -0.03841 2.44190 71 -0.04435 2.68610 72 -0.05012 2.93030 73 -0.05560 3.17449 74 -0.06072 3.41868 75 -0.06539 3.66284 76 -0.06956 3.90697 77 -0.07318 4.15104 78 -0.07624 4.39499 79 -0.07879 4.63879 80 -0.08089 4.88249 81 -0.08264 5.12624 82 -0.08412 5.37014 83 -0.08538 5.61412 84 -0.08646 5.85808 85 -0.08739 6.10199 86 -0.08821 6.34587 87 -0.08894 6.58976 88 -0.08962 6.83373 89 -0.09025 7.07780 90 -0.09086 7.32193 91 -0.09144 7.56610 92 -0.09201 7.81031 93 -0.09256 8.05452 94 -0.09309 8.29874 95 -0.09361 8.54297 96 -0.09412 8.78719 97 -0.09461 9.03142 98 -0.09509 9.27565 99 -0.09555 9.51988 100 -0.09600 9.76411 101 -0.09644 10.00833 102 -0.09687 10.25256 103 -0.09728 10.49679 104 -0.09768 10.74102 105 -0.09806 10.98525 106 -0.09844 11.22948 107 -0.09880 11.47371 108 -0.09915 11.71794 109 -0.09949 11.96217 110 -0.09982 12.20640 111 -0.10014 12.45063 112 -0.10044 12.69486 113 -0.10074 12.93909 114 -0.10102 13.18332 115 -0.10130 13.42755 116 -0.10156 13.67177 117 -0.10182 13.91600 118 -0.10206 14.16023 119 -0.10229 14.40446 120 -0.10252 14.64869 121 -0.10274 14.89292 122 -0.10294 15.13715 123 -0.10314 15.38138 124 -0.10333 15.62561 125 -0.10351 15.86984 126 -0.10368 16.11407 127 -0.10385 16.35830 128 -0.10400 16.60253 129 -0.10415 16.84676 130 -0.10429 17.09098 131 -0.10442 17.33521 132 -0.10455 17.57944 133 -0.10466 17.82367 134 -0.10477 18.06790 135 -0.10488 18.31213 136 -0.10497 18.55636 137 -0.10506 18.80059 138 -0.10515 19.04482 139 -0.10522 19.28905 140 -0.10529 19.53328 141 -0.10536 19.77751 142 -0.10541 20.02175 143 -0.10546 20.26598 144 -0.10551 20.51021 145 -0.10555 20.75444 -------------------------------------------------------------------------- Total number of points: 144 Total number of gradient calculations: 145 Total number of Hessian calculations: 145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.943029 -0.743791 -1.012286 2 6 0 -0.943197 0.744040 -1.012110 3 6 0 -1.968080 1.416253 -0.194691 4 6 0 -2.872510 0.728872 0.528598 5 6 0 -2.872331 -0.729425 0.528442 6 6 0 -1.967738 -1.416429 -0.195000 7 6 0 -0.057314 -1.469850 -1.714757 8 6 0 -0.057625 1.470466 -1.714384 9 1 0 -1.958562 2.506365 -0.206657 10 1 0 -3.628654 1.228511 1.132599 11 1 0 -3.628348 -1.229378 1.132344 12 1 0 -1.957953 -2.506537 -0.207199 13 1 0 -0.049201 -2.549660 -1.726299 14 1 0 -0.049758 2.550280 -1.725670 15 8 0 2.008347 -0.000331 2.291073 16 8 0 3.134691 -0.000152 -0.085136 17 16 0 2.121665 0.000174 0.890382 18 1 0 0.717331 1.039925 -2.333321 19 1 0 0.717532 -1.038990 -2.333612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526852 1.473237 0.000000 4 C 2.875057 2.469060 1.346712 0.000000 5 C 2.469060 2.875058 2.438140 1.458296 0.000000 6 C 1.473237 2.526852 2.832682 2.438139 1.346712 7 C 1.343547 2.485923 3.780373 4.218098 3.674847 8 C 2.485923 1.343547 2.441770 3.674847 4.218099 9 H 3.499123 2.187581 1.090220 2.129644 3.441756 10 H 3.962713 3.470759 2.134117 1.089133 2.184157 11 H 3.470759 3.962713 3.393652 2.184157 1.089133 12 H 2.187581 3.499123 3.922823 3.441756 2.129644 13 H 2.137734 3.486798 4.664374 4.878976 4.045637 14 H 3.486797 2.137733 2.703678 4.045637 4.878976 15 O 4.491719 4.491851 4.898745 5.240308 5.240178 16 O 4.247400 4.247620 5.296836 6.082319 6.082157 17 S 3.683203 3.683232 4.461914 5.060007 5.059972 18 H 2.771925 2.142545 3.453518 4.601553 4.919956 19 H 2.142547 2.771928 4.220866 4.919957 4.601554 6 7 8 9 10 6 C 0.000000 7 C 2.441769 0.000000 8 C 3.780373 2.940315 0.000000 9 H 3.922823 4.658261 2.638160 0.000000 10 H 3.393651 5.305004 4.573413 2.493136 0.000000 11 H 2.134117 4.573412 5.305004 4.305449 2.457889 12 H 1.090220 2.638159 4.658262 5.012902 4.305448 13 H 2.703678 1.079903 4.020152 5.614122 5.938044 14 H 4.664374 4.020152 1.079902 2.439849 4.767104 15 O 4.898484 4.740581 4.740798 5.315877 5.884548 16 O 5.296479 3.873573 3.874021 5.677906 6.981069 17 S 4.461843 3.700766 3.700793 4.912509 5.885037 18 H 4.220864 2.698456 1.081205 3.719348 5.561992 19 H 3.453519 1.081206 2.698459 4.924933 6.003792 11 12 13 14 15 11 H 0.000000 12 H 2.493136 0.000000 13 H 4.767103 2.439848 0.000000 14 H 5.938044 5.614122 5.099941 0.000000 15 O 5.884347 5.315446 5.183807 5.184172 0.000000 16 O 6.980827 5.677313 4.396655 4.397359 2.629642 17 S 5.884980 4.912390 4.249863 4.249924 1.405267 18 H 6.003790 4.924930 3.720373 1.799677 4.912624 19 H 5.561993 3.719347 1.799676 3.720375 4.912507 16 17 18 19 16 O 0.000000 17 S 1.406363 0.000000 18 H 3.461174 3.666811 0.000000 19 H 3.460850 3.666823 2.078916 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3964201 0.5632053 0.5347156 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18904 -1.12186 -1.09415 -1.01718 -0.99465 Alpha occ. eigenvalues -- -0.90693 -0.84011 -0.77172 -0.73763 -0.72375 Alpha occ. eigenvalues -- -0.63252 -0.60973 -0.59671 -0.56233 -0.54734 Alpha occ. eigenvalues -- -0.54249 -0.53175 -0.52822 -0.51053 -0.49753 Alpha occ. eigenvalues -- -0.49089 -0.45240 -0.44290 -0.44192 -0.43091 Alpha occ. eigenvalues -- -0.40443 -0.40332 -0.35284 -0.32381 Alpha virt. eigenvalues -- -0.03312 -0.01611 0.01398 0.03361 0.03433 Alpha virt. eigenvalues -- 0.08980 0.11231 0.13537 0.13852 0.14949 Alpha virt. eigenvalues -- 0.16351 0.18498 0.19250 0.19411 0.20736 Alpha virt. eigenvalues -- 0.21035 0.21336 0.21540 0.21852 0.22034 Alpha virt. eigenvalues -- 0.22264 0.22367 0.23563 0.30594 0.31318 Alpha virt. eigenvalues -- 0.31589 0.32845 0.35398 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.946368 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.946348 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.174332 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.133030 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.133038 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.174322 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 C 4.369066 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.369085 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847566 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851643 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.851641 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847566 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 0.841572 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841573 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.567730 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.576387 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.856725 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.836004 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.836002 Mulliken charges: 1 1 C 0.053632 2 C 0.053652 3 C -0.174332 4 C -0.133030 5 C -0.133038 6 C -0.174322 7 C -0.369066 8 C -0.369085 9 H 0.152434 10 H 0.148357 11 H 0.148359 12 H 0.152434 13 H 0.158428 14 H 0.158427 15 O -0.567730 16 O -0.576387 17 S 1.143275 18 H 0.163996 19 H 0.163998 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053632 2 C 0.053652 3 C -0.021899 4 C 0.015328 5 C 0.015321 6 C -0.021889 7 C -0.046640 8 C -0.046662 15 O -0.567730 16 O -0.576387 17 S 1.143275 APT charges: 1 1 C 0.053632 2 C 0.053652 3 C -0.174332 4 C -0.133030 5 C -0.133038 6 C -0.174322 7 C -0.369066 8 C -0.369085 9 H 0.152434 10 H 0.148357 11 H 0.148359 12 H 0.152434 13 H 0.158428 14 H 0.158427 15 O -0.567730 16 O -0.576387 17 S 1.143275 18 H 0.163996 19 H 0.163998 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.053632 2 C 0.053652 3 C -0.021899 4 C 0.015328 5 C 0.015321 6 C -0.021889 7 C -0.046640 8 C -0.046662 15 O -0.567730 16 O -0.576387 17 S 1.143275 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4969 Y= 0.0017 Z= -0.6501 Tot= 2.5802 N-N= 3.206012918461D+02 E-N=-5.697953243971D+02 KE=-3.403485193982D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.157 0.002 70.631 -51.862 -0.005 77.922 This type of calculation cannot be archived. HE THAT IS UNAWARE OF HIS IGNORANCE WILL BE MISLED BY HIS KNOWLEDGE. -- WHATLEY Job cpu time: 0 days 1 hours 14 minutes 13.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 17 12:13:00 2017.