Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8764. 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 09-Dec-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc _chele_reaction.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=100,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=100,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.65604 -0.72996 -0.64528 C -0.65601 0.72988 -0.64532 C -1.80158 1.41359 -0.05887 C -2.85277 0.72404 0.44642 C -2.8528 -0.72394 0.44648 C -1.80164 -1.41357 -0.05876 C 0.4852 -1.41323 -0.9908 C 0.48529 1.41308 -0.99086 H -1.78382 2.50334 -0.05908 H -3.7195 1.23191 0.86824 H -3.71955 -1.23174 0.86835 H -1.78392 -2.50332 -0.05888 H 0.60163 -2.46558 -0.75828 H 0.60174 2.46545 -0.75843 S 1.81071 0.00002 0.37045 O 3.12579 -0.00001 -0.18024 O 1.42159 0.00006 1.74018 H 1.17759 -1.09229 -1.76329 H 1.17763 1.09209 -1.76338 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656043 -0.729955 -0.645278 2 6 0 -0.656013 0.729882 -0.645323 3 6 0 -1.801580 1.413593 -0.058869 4 6 0 -2.852771 0.724043 0.446417 5 6 0 -2.852798 -0.723938 0.446477 6 6 0 -1.801638 -1.413571 -0.058757 7 6 0 0.485195 -1.413231 -0.990799 8 6 0 0.485285 1.413079 -0.990857 9 1 0 -1.783820 2.503339 -0.059080 10 1 0 -3.719499 1.231913 0.868238 11 1 0 -3.719545 -1.231740 0.868345 12 1 0 -1.783923 -2.503318 -0.058883 13 1 0 0.601630 -2.465579 -0.758281 14 1 0 0.601736 2.465451 -0.758433 15 16 0 1.810713 0.000021 0.370446 16 8 0 3.125786 -0.000009 -0.180239 17 8 0 1.421585 0.000057 1.740183 18 1 0 1.177586 -1.092287 -1.763292 19 1 0 1.177632 1.092090 -1.763379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459837 0.000000 3 C 2.500186 1.457296 0.000000 4 C 2.851582 2.453095 1.354915 0.000000 5 C 2.453100 2.851576 2.435051 1.447981 0.000000 6 C 1.457301 2.500181 2.827164 2.435051 1.354914 7 C 1.374291 2.452477 3.753501 4.216106 3.699065 8 C 2.452478 1.374305 2.469484 3.699074 4.216108 9 H 3.474147 2.181921 1.089891 2.136370 3.437095 10 H 3.940104 3.453672 2.137978 1.089533 2.180460 11 H 3.453677 3.940099 3.396484 2.180460 1.089535 12 H 2.181923 3.474144 3.916951 3.437095 2.136370 13 H 2.146369 3.435898 4.616554 4.853645 4.051892 14 H 3.435903 2.146375 2.715092 4.051886 4.853639 15 S 2.765763 2.765722 3.902712 4.719964 4.719982 16 O 3.879602 3.879568 5.127566 6.054758 6.054776 17 O 3.246518 3.246490 3.952653 4.524169 4.524179 18 H 2.177943 2.816423 4.249697 4.942231 4.611156 19 H 2.816445 2.177957 3.447379 4.611161 4.942245 6 7 8 9 10 6 C 0.000000 7 C 2.469475 0.000000 8 C 3.753502 2.826310 0.000000 9 H 3.916951 4.621261 2.684346 0.000000 10 H 3.396483 5.303985 4.601007 2.494653 0.000000 11 H 2.137978 4.600999 5.303989 4.307895 2.463653 12 H 1.089891 2.684335 4.621260 5.006657 4.307895 13 H 2.715097 1.084001 3.887366 5.556024 5.915164 14 H 4.616553 3.887383 1.084006 2.486244 4.779199 15 S 3.902760 2.367967 2.367834 4.401336 5.687583 16 O 5.127614 3.102729 3.102606 5.512319 7.033837 17 O 3.952682 3.214416 3.214322 4.447290 5.358032 18 H 3.447381 1.085889 2.711604 4.960120 6.025637 19 H 4.249720 2.711638 1.085895 3.696817 5.561191 11 12 13 14 15 11 H 0.000000 12 H 2.494653 0.000000 13 H 4.779207 2.486251 0.000000 14 H 5.915158 5.556024 4.931030 0.000000 15 S 5.687609 4.401413 2.969022 2.968895 0.000000 16 O 7.033864 5.512397 3.575546 3.575420 1.425718 17 O 5.358045 4.447337 3.604720 3.604636 1.423938 18 H 5.561192 3.696830 1.796581 3.741503 2.479279 19 H 6.025653 4.960149 3.741525 1.796578 2.479237 16 17 18 19 16 O 0.000000 17 O 2.567552 0.000000 18 H 2.737629 3.677919 0.000000 19 H 2.737575 3.677906 2.184377 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0053525 0.7011486 0.6546613 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7145819939 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400173870696E-02 A.U. after 22 cycles NFock= 21 Conv=0.33D-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=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.65D-03 Max=3.39D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.23D-04 Max=6.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.65D-05 Max=8.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.99D-06 Max=8.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.19D-06 Max=2.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.36D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.04D-08 Max=8.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.32D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-09 Max=3.93D-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 -- -1.17910 -1.10952 -1.09178 -1.03168 -0.99732 Alpha occ. eigenvalues -- -0.91014 -0.85898 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55255 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02779 0.04675 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16993 0.17580 0.18357 0.19661 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28953 0.29293 Alpha virt. eigenvalues -- 0.30122 0.30210 0.33741 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948797 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948806 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172165 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125512 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125513 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172165 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 S 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 O 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 4.412654 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412660 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844515 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849774 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849773 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844514 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 S 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 O 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 0.834112 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834113 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659476 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.672906 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.643942 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824303 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 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.824299 Mulliken charges: 1 1 C 0.051203 2 C 0.051194 3 C -0.172165 4 C -0.125512 5 C -0.125513 6 C -0.172165 7 C -0.412654 8 C -0.412660 9 H 0.155485 10 H 0.150226 11 H 0.150227 12 H 0.155486 13 H 0.165888 14 H 0.165887 15 S 1.340524 16 O -0.672906 17 O -0.643942 18 H 0.175697 19 H 0.175701 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051203 2 C 0.051194 3 C -0.016680 4 C 0.024714 5 C 0.024713 6 C -0.016679 7 C -0.071069 8 C -0.071072 15 S 1.340524 16 O -0.672906 17 O -0.643942 APT charges: 1 1 C 0.051203 2 C 0.051194 3 C -0.172165 4 C -0.125512 5 C -0.125513 6 C -0.172165 7 C -0.412654 8 C -0.412660 9 H 0.155485 10 H 0.150226 11 H 0.150227 12 H 0.155486 13 H 0.165888 14 H 0.165887 15 S 1.340524 16 O -0.672906 17 O -0.643942 18 H 0.175697 19 H 0.175701 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.051203 2 C 0.051194 3 C -0.016680 4 C 0.024714 5 C 0.024713 6 C -0.016679 7 C -0.071069 8 C -0.071072 15 S 1.340524 16 O -0.672906 17 O -0.643942 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2217 Y= 0.0000 Z= -1.9533 Tot= 3.7676 N-N= 3.377145819939D+02 E-N=-6.035279806997D+02 KE=-3.434131887679D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.081 -0.001 83.339 -27.272 0.000 56.604 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007004 0.000005596 0.000003117 2 6 0.000001670 -0.000001938 -0.000000144 3 6 0.000001261 0.000000065 -0.000001649 4 6 -0.000000463 -0.000001864 -0.000000118 5 6 -0.000001446 0.000001759 0.000000294 6 6 0.000001534 -0.000000450 -0.000002745 7 6 0.000013268 0.000002318 0.000005165 8 6 0.000003451 -0.000001285 0.000001924 9 1 -0.000000038 0.000000111 0.000000035 10 1 -0.000000300 0.000000254 0.000000083 11 1 0.000000287 0.000000044 -0.000000134 12 1 0.000000016 -0.000000005 0.000000191 13 1 -0.000001139 -0.000000745 0.000001062 14 1 -0.000000300 -0.000001362 0.000002693 15 16 -0.000006849 -0.000002725 -0.000001439 16 8 -0.000000520 0.000000335 -0.000000887 17 8 0.000001849 0.000000702 0.000000890 18 1 -0.000002038 -0.000003584 -0.000005009 19 1 -0.000003238 0.000002773 -0.000003327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013268 RMS 0.000002936 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 0.2444 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 -0.701725 -0.727155 -0.663499 2 6 0 -0.701696 0.727081 -0.663544 3 6 0 -1.843909 1.412913 -0.080349 4 6 0 -2.896709 0.722855 0.426003 5 6 0 -2.896736 -0.722752 0.426063 6 6 0 -1.843967 -1.412893 -0.080237 7 6 0 0.453972 -1.404540 -0.998294 8 6 0 0.454063 1.404387 -0.998349 9 1 0 -1.826426 2.502527 -0.080409 10 1 0 -3.762589 1.232319 0.847568 11 1 0 -3.762635 -1.232148 0.847675 12 1 0 -1.826529 -2.502507 -0.080212 13 1 0 0.572294 -2.455246 -0.758495 14 1 0 0.572399 2.455118 -0.758646 15 16 0 1.758927 0.000020 0.341426 16 8 0 3.080239 -0.000010 -0.198657 17 8 0 1.379097 0.000056 1.715998 18 1 0 1.125791 -1.095259 -1.794402 19 1 0 1.125836 1.095061 -1.794489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454237 0.000000 3 C 2.494903 1.454349 0.000000 4 C 2.847367 2.450554 1.356820 0.000000 5 C 2.450558 2.847360 2.434330 1.445607 0.000000 6 C 1.454354 2.494898 2.825806 2.434331 1.356819 7 C 1.380787 2.447741 3.749789 4.216811 3.704169 8 C 2.447742 1.380802 2.474565 3.704178 4.216814 9 H 3.469264 2.181117 1.089754 2.137566 3.435768 10 H 3.935957 3.450767 2.138920 1.089504 2.179374 11 H 3.450773 3.935951 3.396923 2.179374 1.089506 12 H 2.181119 3.469260 3.915459 3.435768 2.137566 13 H 2.149057 3.429179 4.610919 4.851530 4.054489 14 H 3.429185 2.149063 2.717502 4.054483 4.851524 15 S 2.755625 2.755584 3.892889 4.712174 4.712192 16 O 3.879185 3.879151 5.124215 6.052821 6.052839 17 O 3.243557 3.243529 3.951049 4.524273 4.524282 18 H 2.180426 2.817707 4.248296 4.941280 4.609767 19 H 2.817729 2.180440 3.443645 4.609771 4.941294 6 7 8 9 10 6 C 0.000000 7 C 2.474554 0.000000 8 C 3.749791 2.808927 0.000000 9 H 3.915459 4.616048 2.692425 0.000000 10 H 3.396922 5.304679 4.606210 2.494654 0.000000 11 H 2.138920 4.606202 5.304683 4.307904 2.464467 12 H 1.089754 2.692413 4.616048 5.005034 4.307904 13 H 2.717508 1.084198 3.868885 5.549159 5.913441 14 H 4.610918 3.868904 1.084204 2.493314 4.781975 15 S 3.892938 2.338920 2.338785 4.392635 5.679954 16 O 5.124263 3.083732 3.083609 5.509268 7.031182 17 O 3.951079 3.193137 3.193041 4.445763 5.358132 18 H 3.443649 1.086640 2.707978 4.959579 6.024441 19 H 4.248320 2.708013 1.086646 3.692544 5.558418 11 12 13 14 15 11 H 0.000000 12 H 2.494654 0.000000 13 H 4.781983 2.493322 0.000000 14 H 5.913435 5.549160 4.910364 0.000000 15 S 5.679980 4.392711 2.940451 2.940325 0.000000 16 O 7.031210 5.509347 3.554067 3.553942 1.427430 17 O 5.358145 4.445811 3.578065 3.577982 1.426085 18 H 5.558420 3.692559 1.796950 3.739547 2.482390 19 H 6.024458 4.959608 3.739569 1.796947 2.482348 16 17 18 19 16 O 0.000000 17 O 2.561208 0.000000 18 H 2.750607 3.686026 0.000000 19 H 2.750555 3.686013 2.190320 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0208088 0.7030021 0.6561146 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0054755171 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.chk" B after Tr= -0.082130 -0.000001 -0.037861 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.369752388491E-02 A.U. after 17 cycles NFock= 16 Conv=0.21D-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=1.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.69D-03 Max=3.23D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.52D-04 Max=6.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.13D-04 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=2.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.01D-05 Max=9.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.35D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.62D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.64D-08 Max=8.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.60D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.58D-09 Max=4.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001056158 0.000978965 0.000642271 2 6 -0.001047537 -0.000975218 0.000639102 3 6 0.000524991 -0.000139657 -0.000495415 4 6 -0.000231876 -0.000529767 -0.000002917 5 6 -0.000232829 0.000529690 -0.000002538 6 6 0.000525261 0.000139217 -0.000496520 7 6 0.003571827 0.002009012 0.002782414 8 6 0.003562171 -0.002008013 0.002779597 9 1 0.000018225 -0.000016559 -0.000015508 10 1 0.000014697 0.000004901 -0.000004393 11 1 0.000015280 -0.000004603 -0.000004609 12 1 0.000018277 0.000016665 -0.000015357 13 1 0.000220431 0.000202182 0.000295785 14 1 0.000221237 -0.000204241 0.000297414 15 16 -0.005040607 -0.000002899 -0.005402515 16 8 -0.000668602 0.000000376 0.000506628 17 8 0.000318252 0.000000728 -0.001238668 18 1 -0.000365915 -0.000216028 -0.000133248 19 1 -0.000367126 0.000215251 -0.000131524 ------------------------------------------------------------------- Cartesian Forces: Max 0.005402515 RMS 0.001410283 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 = 0.000004826 at pt 43 Maximum DWI gradient std dev = 0.054979342 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 0.24427 # 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 -0.704696 -0.723831 -0.661248 2 6 0 -0.704665 0.723760 -0.661294 3 6 0 -1.842439 1.412155 -0.082057 4 6 0 -2.897324 0.721235 0.425834 5 6 0 -2.897352 -0.721132 0.425893 6 6 0 -1.842497 -1.412135 -0.081948 7 6 0 0.467100 -1.395708 -0.986085 8 6 0 0.467177 1.395563 -0.986151 9 1 0 -1.825447 2.501604 -0.081357 10 1 0 -3.761930 1.232768 0.847394 11 1 0 -3.761975 -1.232597 0.847502 12 1 0 -1.825548 -2.501584 -0.081161 13 1 0 0.584152 -2.445686 -0.741816 14 1 0 0.584264 2.445554 -0.741948 15 16 0 1.750984 0.000014 0.332905 16 8 0 3.078235 -0.000009 -0.197057 17 8 0 1.380133 0.000059 1.712254 18 1 0 1.114927 -1.100763 -1.807531 19 1 0 1.114960 1.100560 -1.807615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447591 0.000000 3 C 2.488445 1.450494 0.000000 4 C 2.842108 2.447368 1.359451 0.000000 5 C 2.447370 2.842106 2.433468 1.442367 0.000000 6 C 1.450497 2.488444 2.824290 2.433469 1.359451 7 C 1.389261 2.443495 3.746376 4.218331 3.710562 8 C 2.443497 1.389267 2.480320 3.710564 4.218331 9 H 3.463493 2.180185 1.089581 2.139130 3.433993 10 H 3.930771 3.447042 2.140212 1.089460 2.177816 11 H 3.447045 3.930768 3.397559 2.177816 1.089460 12 H 2.180187 3.463492 3.913776 3.433993 2.139130 13 H 2.152302 3.422414 4.605058 4.849069 4.056907 14 H 3.422415 2.152305 2.718870 4.056901 4.849062 15 S 2.746390 2.746353 3.883172 4.704845 4.704862 16 O 3.879428 3.879393 5.120592 6.051074 6.051093 17 O 3.240994 3.240966 3.949499 4.524557 4.524568 18 H 2.183362 2.820223 4.247120 4.940218 4.607676 19 H 2.820232 2.183361 3.438147 4.607669 4.940220 6 7 8 9 10 6 C 0.000000 7 C 2.480317 0.000000 8 C 3.746377 2.791271 0.000000 9 H 3.913776 4.611219 2.701500 0.000000 10 H 3.397559 5.306150 4.612346 2.494492 0.000000 11 H 2.140211 4.612344 5.306150 4.307803 2.465365 12 H 1.089581 2.701497 4.611219 5.003187 4.307803 13 H 2.718874 1.084353 3.850788 5.542386 5.911433 14 H 4.605055 3.850795 1.084355 2.499246 4.783959 15 S 3.883217 2.310007 2.309898 4.384111 5.672443 16 O 5.120640 3.064077 3.063970 5.506138 7.028405 17 O 3.949531 3.172196 3.172115 4.444155 5.358019 18 H 3.438160 1.086943 2.706637 4.960093 6.023099 19 H 4.247131 2.706657 1.086947 3.686311 5.554333 11 12 13 14 15 11 H 0.000000 12 H 2.494492 0.000000 13 H 4.783966 2.499249 0.000000 14 H 5.911424 5.542382 4.891239 0.000000 15 S 5.672465 4.384179 2.915128 2.914998 0.000000 16 O 7.028431 5.506215 3.535329 3.535191 1.429145 17 O 5.358032 4.444204 3.554956 3.554851 1.428333 18 H 5.554345 3.686332 1.796187 3.740779 2.489527 19 H 6.023102 4.960108 3.740795 1.796188 2.489489 16 17 18 19 16 O 0.000000 17 O 2.555195 0.000000 18 H 2.767646 3.697435 0.000000 19 H 2.767598 3.697418 2.201323 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0360670 0.7047076 0.6575257 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2794332235 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.chk" B after Tr= 0.000055 0.000000 0.000046 Rot= 1.000000 0.000000 -0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.262980310703E-02 A.U. after 17 cycles NFock= 16 Conv=0.34D-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=1.60D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.68D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.72D-04 Max=7.88D-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=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.03D-05 Max=1.30D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.42D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.88D-07 Max=5.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.45D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.47D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.34D-09 Max=3.41D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002114062 0.001981515 0.001451701 2 6 -0.002114140 -0.001980668 0.001451518 3 6 0.001059961 -0.000386800 -0.001123048 4 6 -0.000486128 -0.001132914 -0.000036431 5 6 -0.000485931 0.001132873 -0.000036722 6 6 0.001060147 0.000386878 -0.001123497 7 6 0.008020836 0.004975809 0.006718629 8 6 0.008019099 -0.004974480 0.006717997 9 1 0.000046074 -0.000042834 -0.000039227 10 1 0.000036097 0.000017640 -0.000004036 11 1 0.000036104 -0.000017660 -0.000004070 12 1 0.000046093 0.000042847 -0.000039297 13 1 0.000537868 0.000454802 0.000727897 14 1 0.000537693 -0.000454738 0.000727798 15 16 -0.011945119 -0.000002965 -0.012798311 16 8 -0.001575389 0.000000170 0.001178662 17 8 0.000753442 0.000000458 -0.002872780 18 1 -0.000716337 -0.000394254 -0.000448351 19 1 -0.000716308 0.000394323 -0.000448435 ------------------------------------------------------------------- Cartesian Forces: Max 0.012798311 RMS 0.003299414 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 = 0.000005579 at pt 69 Maximum DWI gradient std dev = 0.025313421 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 0.48851 # 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 -0.708101 -0.720470 -0.658754 2 6 0 -0.708071 0.720401 -0.658800 3 6 0 -1.840793 1.411423 -0.083961 4 6 0 -2.898086 0.719355 0.425728 5 6 0 -2.898113 -0.719252 0.425787 6 6 0 -1.840851 -1.411402 -0.083853 7 6 0 0.480645 -1.386944 -0.974119 8 6 0 0.480720 1.386800 -0.974187 9 1 0 -1.824501 2.500694 -0.082137 10 1 0 -3.761174 1.233233 0.847401 11 1 0 -3.761218 -1.233062 0.847508 12 1 0 -1.824602 -2.500673 -0.081943 13 1 0 0.595042 -2.436654 -0.726726 14 1 0 0.595151 2.436524 -0.726860 15 16 0 1.743220 0.000012 0.324581 16 8 0 3.076192 -0.000009 -0.195550 17 8 0 1.381093 0.000059 1.708576 18 1 0 1.102837 -1.107554 -1.820804 19 1 0 1.102870 1.107353 -1.820888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440870 0.000000 3 C 2.481601 1.446033 0.000000 4 C 2.836411 2.443843 1.362574 0.000000 5 C 2.443845 2.836409 2.432600 1.438607 0.000000 6 C 1.446036 2.481600 2.822825 2.432601 1.362574 7 C 1.398843 2.439953 3.743303 4.220413 3.717735 8 C 2.439955 1.398849 2.486469 3.717737 4.220414 9 H 3.457561 2.179083 1.089394 2.140952 3.432008 10 H 3.925138 3.442830 2.141740 1.089404 2.175967 11 H 3.442833 3.925136 3.398378 2.175967 1.089404 12 H 2.179084 3.457560 3.912131 3.432009 2.140952 13 H 2.155943 3.416096 4.599362 4.846698 4.059543 14 H 3.416097 2.155945 2.719922 4.059536 4.846691 15 S 2.737703 2.737667 3.873517 4.697808 4.697824 16 O 3.880013 3.879979 5.116770 6.049418 6.049437 17 O 3.238540 3.238513 3.947871 4.524871 4.524882 18 H 2.186251 2.823306 4.245801 4.938814 4.604948 19 H 2.823315 2.186249 3.431403 4.604939 4.938815 6 7 8 9 10 6 C 0.000000 7 C 2.486467 0.000000 8 C 3.743304 2.773744 0.000000 9 H 3.912131 4.606849 2.711190 0.000000 10 H 3.398378 5.308135 4.619029 2.494233 0.000000 11 H 2.141740 4.619027 5.308134 4.307673 2.466296 12 H 1.089394 2.711187 4.606849 5.001367 4.307674 13 H 2.719927 1.084519 3.833159 5.535981 5.909532 14 H 4.599359 3.833166 1.084521 2.504895 4.785789 15 S 3.873560 2.281308 2.281202 4.375781 5.665026 16 O 5.116817 3.044113 3.044009 5.503014 7.025539 17 O 3.947904 3.151418 3.151339 4.442483 5.357728 18 H 3.431417 1.087224 2.706583 4.961020 6.021396 19 H 4.245811 2.706603 1.087228 3.678879 5.549282 11 12 13 14 15 11 H 0.000000 12 H 2.494233 0.000000 13 H 4.785797 2.504899 0.000000 14 H 5.909523 5.535977 4.873178 0.000000 15 S 5.665047 4.375847 2.891522 2.891398 0.000000 16 O 7.025565 5.503091 3.517882 3.517747 1.430857 17 O 5.357741 4.442533 3.533573 3.533470 1.430586 18 H 5.549295 3.678902 1.794817 3.743655 2.497893 19 H 6.021398 4.961036 3.743670 1.794818 2.497857 16 17 18 19 16 O 0.000000 17 O 2.549324 0.000000 18 H 2.786080 3.709549 0.000000 19 H 2.786032 3.709531 2.214907 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0511870 0.7063411 0.6588908 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5437595005 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.chk" B after Tr= 0.000010 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.599212223335E-03 A.U. after 17 cycles NFock= 16 Conv=0.69D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=7.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.62D-03 Max=3.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.76D-04 Max=7.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.81D-05 Max=4.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.92D-06 Max=1.36D-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=6.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.86D-08 Max=7.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.54D-08 Max=1.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.84D-09 Max=3.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003439784 0.003033151 0.002543240 2 6 -0.003440182 -0.003032294 0.002543247 3 6 0.001731399 -0.000672685 -0.001967985 4 6 -0.000844797 -0.001958735 -0.000063691 5 6 -0.000844615 0.001958720 -0.000064057 6 6 0.001731672 0.000672701 -0.001968385 7 6 0.013418278 0.008542803 0.011363789 8 6 0.013416998 -0.008541322 0.011363629 9 1 0.000077847 -0.000073328 -0.000057492 10 1 0.000066659 0.000036192 0.000006986 11 1 0.000066664 -0.000036217 0.000006942 12 1 0.000077871 0.000073340 -0.000057575 13 1 0.000860952 0.000736837 0.001167438 14 1 0.000860675 -0.000736609 0.001167252 15 16 -0.019884914 -0.000003131 -0.021331727 16 8 -0.002727059 0.000000105 0.001879461 17 8 0.001183922 0.000000351 -0.004810729 18 1 -0.001155794 -0.000665974 -0.000860203 19 1 -0.001155794 0.000666094 -0.000860140 ------------------------------------------------------------------- Cartesian Forces: Max 0.021331727 RMS 0.005524049 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 = 0.000003309 at pt 70 Maximum DWI gradient std dev = 0.010964068 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 0.73278 # 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 -0.711636 -0.717364 -0.656060 2 6 0 -0.711606 0.717296 -0.656106 3 6 0 -1.839047 1.410726 -0.086016 4 6 0 -2.898953 0.717314 0.425648 5 6 0 -2.898980 -0.717211 0.425707 6 6 0 -1.839105 -1.410705 -0.085908 7 6 0 0.494406 -1.378140 -0.962257 8 6 0 0.494479 1.377998 -0.962324 9 1 0 -1.823598 2.499819 -0.082783 10 1 0 -3.760335 1.233731 0.847556 11 1 0 -3.760380 -1.233560 0.847662 12 1 0 -1.823698 -2.499799 -0.082589 13 1 0 0.605374 -2.427907 -0.712618 14 1 0 0.605480 2.427781 -0.712754 15 16 0 1.735564 0.000011 0.316359 16 8 0 3.074053 -0.000008 -0.194141 17 8 0 1.381967 0.000059 1.704851 18 1 0 1.090024 -1.115283 -1.833526 19 1 0 1.090057 1.115083 -1.833608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434660 0.000000 3 C 2.474828 1.441170 0.000000 4 C 2.830680 2.440221 1.366024 0.000000 5 C 2.440224 2.830677 2.431755 1.434525 0.000000 6 C 1.441173 2.474827 2.821431 2.431756 1.366024 7 C 1.408872 2.437015 3.740397 4.222806 3.725364 8 C 2.437017 1.408879 2.492856 3.725366 4.222807 9 H 3.451865 2.177754 1.089207 2.142946 3.429911 10 H 3.919464 3.438379 2.143416 1.089344 2.173951 11 H 3.438382 3.919461 3.399341 2.173950 1.089345 12 H 2.177756 3.451864 3.910556 3.429912 2.142946 13 H 2.159554 3.410269 4.593793 4.844417 4.062360 14 H 3.410271 2.159557 2.720830 4.062352 4.844410 15 S 2.729289 2.729255 3.863919 4.690972 4.690988 16 O 3.880645 3.880612 5.112769 6.047767 6.047786 17 O 3.236012 3.235985 3.946152 4.525162 4.525173 18 H 2.188777 2.826753 4.244286 4.937025 4.601603 19 H 2.826762 2.188775 3.423614 4.601593 4.937026 6 7 8 9 10 6 C 0.000000 7 C 2.492854 0.000000 8 C 3.740399 2.756137 0.000000 9 H 3.910556 4.602736 2.721315 0.000000 10 H 3.399342 5.310378 4.626005 2.493885 0.000000 11 H 2.143416 4.626004 5.310377 4.307548 2.467290 12 H 1.089207 2.721312 4.602737 4.999618 4.307549 13 H 2.720835 1.084733 3.815699 5.529836 5.907720 14 H 4.593790 3.815707 1.084735 2.510472 4.787553 15 S 3.863962 2.252695 2.252592 4.367607 5.657662 16 O 5.112817 3.023875 3.023773 5.499865 7.022542 17 O 3.946185 3.130601 3.130523 4.440729 5.357254 18 H 3.423629 1.087641 2.707418 4.962182 6.019306 19 H 4.244296 2.707437 1.087646 3.670459 5.543376 11 12 13 14 15 11 H 0.000000 12 H 2.493885 0.000000 13 H 4.787562 2.510477 0.000000 14 H 5.907711 5.529833 4.855688 0.000000 15 S 5.657683 4.367672 2.868956 2.868838 0.000000 16 O 7.022568 5.499941 3.501126 3.500995 1.432537 17 O 5.357267 4.440779 3.513157 3.513058 1.432809 18 H 5.543390 3.670482 1.792848 3.747560 2.506513 19 H 6.019308 4.962198 3.747575 1.792848 2.506477 16 17 18 19 16 O 0.000000 17 O 2.543487 0.000000 18 H 2.804957 3.721469 0.000000 19 H 2.804910 3.721449 2.230366 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0663080 0.7079459 0.6602265 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8055269377 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.247985529381E-02 A.U. after 15 cycles NFock= 14 Conv=0.46D-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=5.09D-03 Max=6.46D-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=3.58D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.95D-06 Max=1.28D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.17D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.56D-08 Max=8.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.51D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.49D-09 Max=4.43D-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 -0.004658872 0.003725679 0.003777384 2 6 -0.004659228 -0.003724665 0.003777468 3 6 0.002411197 -0.000909400 -0.002889881 4 6 -0.001251937 -0.002834646 -0.000105187 5 6 -0.001251725 0.002834652 -0.000105617 6 6 0.002411514 0.000909355 -0.002890269 7 6 0.018877653 0.012209741 0.016074341 8 6 0.018876217 -0.012207931 0.016074576 9 1 0.000104533 -0.000098991 -0.000068572 10 1 0.000101150 0.000058409 0.000024808 11 1 0.000101154 -0.000058433 0.000024758 12 1 0.000104559 0.000099000 -0.000068661 13 1 0.001176785 0.001013267 0.001580634 14 1 0.001176425 -0.001012974 0.001580392 15 16 -0.027769447 -0.000003485 -0.029916911 16 8 -0.004050407 0.000000046 0.002483047 17 8 0.001506294 0.000000249 -0.006943430 18 1 -0.001602959 -0.000978148 -0.001204516 19 1 -0.001602906 0.000978277 -0.001204364 ------------------------------------------------------------------- Cartesian Forces: Max 0.029916911 RMS 0.007763558 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 = 0.000002997 at pt 13 Maximum DWI gradient std dev = 0.007482280 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 0.97707 # 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 -0.715015 -0.714731 -0.653204 2 6 0 -0.714985 0.714664 -0.653251 3 6 0 -1.837290 1.410083 -0.088167 4 6 0 -2.899883 0.715217 0.425556 5 6 0 -2.899910 -0.715114 0.425614 6 6 0 -1.837347 -1.410062 -0.088059 7 6 0 0.508202 -1.369196 -0.950358 8 6 0 0.508274 1.369055 -0.950424 9 1 0 -1.822755 2.499006 -0.083331 10 1 0 -3.759435 1.234272 0.847817 11 1 0 -3.759480 -1.234101 0.847923 12 1 0 -1.822855 -2.498986 -0.083138 13 1 0 0.615564 -2.419225 -0.698938 14 1 0 0.615666 2.419101 -0.699076 15 16 0 1.727950 0.000010 0.308135 16 8 0 3.071764 -0.000008 -0.192824 17 8 0 1.382745 0.000059 1.700966 18 1 0 1.076985 -1.123597 -1.845065 19 1 0 1.077018 1.123399 -1.845147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429395 0.000000 3 C 2.468522 1.436139 0.000000 4 C 2.825265 2.436720 1.369619 0.000000 5 C 2.436722 2.825263 2.430965 1.430330 0.000000 6 C 1.436142 2.468521 2.820145 2.430965 1.369618 7 C 1.418761 2.434528 3.737525 4.225276 3.733142 8 C 2.434531 1.418769 2.499368 3.733144 4.225277 9 H 3.446731 2.176199 1.089031 2.145012 3.427806 10 H 3.914099 3.433930 2.145138 1.089290 2.171898 11 H 3.433933 3.914097 3.400410 2.171898 1.089290 12 H 2.176201 3.446730 3.909098 3.427806 2.145012 13 H 2.162830 3.404953 4.588369 4.842270 4.065363 14 H 3.404956 2.162832 2.721823 4.065355 4.842263 15 S 2.720865 2.720831 3.854386 4.684245 4.684260 16 O 3.881040 3.881007 5.108632 6.046033 6.046051 17 O 3.233209 3.233182 3.944336 4.525376 4.525387 18 H 2.190655 2.830332 4.242549 4.934819 4.597667 19 H 2.830341 2.190652 3.415019 4.597657 4.934819 6 7 8 9 10 6 C 0.000000 7 C 2.499366 0.000000 8 C 3.737527 2.738251 0.000000 9 H 3.909098 4.598705 2.731728 0.000000 10 H 3.400410 5.312646 4.633054 2.493455 0.000000 11 H 2.145138 4.633052 5.312646 4.307462 2.468373 12 H 1.089031 2.731725 4.598706 4.997992 4.307462 13 H 2.721830 1.085035 3.798135 5.523891 5.906023 14 H 4.588367 3.798142 1.085037 2.516233 4.789386 15 S 3.854428 2.224031 2.223930 4.359556 5.650314 16 O 5.108679 3.003395 3.003294 5.496670 7.019378 17 O 3.944369 3.109534 3.109457 4.438883 5.356600 18 H 3.415035 1.088271 2.708714 4.963412 6.016820 19 H 4.242559 2.708732 1.088276 3.661281 5.536752 11 12 13 14 15 11 H 0.000000 12 H 2.493456 0.000000 13 H 4.789395 2.516239 0.000000 14 H 5.906014 5.523889 4.838327 0.000000 15 S 5.650335 4.359621 2.846805 2.846691 0.000000 16 O 7.019404 5.496746 3.484492 3.484365 1.434154 17 O 5.356614 4.438933 3.493000 3.492904 1.434972 18 H 5.536767 3.661305 1.790299 3.751909 2.514462 19 H 6.016821 4.963427 3.751922 1.790298 2.514425 16 17 18 19 16 O 0.000000 17 O 2.537564 0.000000 18 H 2.823384 3.732349 0.000000 19 H 2.823336 3.732328 2.246996 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0815859 0.7095647 0.6615493 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0715274300 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.653307347329E-02 A.U. after 15 cycles NFock= 14 Conv=0.49D-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=4.86D-03 Max=5.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.39D-03 Max=2.86D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.54D-04 Max=6.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.24D-05 Max=3.60D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.76D-06 Max=1.12D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.33D-07 Max=5.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.81D-08 Max=8.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.41D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.71D-09 Max=4.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005339409 0.003809746 0.004958351 2 6 -0.005339676 -0.003808610 0.004958476 3 6 0.002925817 -0.001034499 -0.003706019 4 6 -0.001615299 -0.003532346 -0.000191639 5 6 -0.001615062 0.003532377 -0.000192118 6 6 0.002926174 0.001034402 -0.003706414 7 6 0.023446894 0.015521180 0.020272099 8 6 0.023445077 -0.015518879 0.020272507 9 1 0.000119217 -0.000112780 -0.000074167 10 1 0.000132738 0.000081218 0.000043293 11 1 0.000132737 -0.000081243 0.000043241 12 1 0.000119246 0.000112795 -0.000074261 13 1 0.001471991 0.001260796 0.001948804 14 1 0.001471556 -0.001260434 0.001948527 15 16 -0.034604266 -0.000003918 -0.037556182 16 8 -0.005427940 -0.000000040 0.002905411 17 8 0.001654971 0.000000120 -0.009119640 18 1 -0.001952447 -0.001256629 -0.001365246 19 1 -0.001952319 0.001256745 -0.001365024 ------------------------------------------------------------------- Cartesian Forces: Max 0.037556182 RMS 0.009712320 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 = 0.000005119 at pt 27 Maximum DWI gradient std dev = 0.005914259 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 1.22136 # 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 -0.718032 -0.712657 -0.650211 2 6 0 -0.718002 0.712590 -0.650258 3 6 0 -1.835594 1.409512 -0.090362 4 6 0 -2.900839 0.713153 0.425418 5 6 0 -2.900866 -0.713050 0.425477 6 6 0 -1.835651 -1.409492 -0.090254 7 6 0 0.521893 -1.360063 -0.938329 8 6 0 0.521964 1.359924 -0.938396 9 1 0 -1.821997 2.498280 -0.083817 10 1 0 -3.758498 1.234862 0.848142 11 1 0 -3.758542 -1.234691 0.848248 12 1 0 -1.822097 -2.498260 -0.083625 13 1 0 0.625909 -2.410461 -0.685277 14 1 0 0.626008 2.410340 -0.685418 15 16 0 1.720331 0.000010 0.299833 16 8 0 3.069291 -0.000008 -0.191591 17 8 0 1.383419 0.000059 1.696834 18 1 0 1.064171 -1.132195 -1.854959 19 1 0 1.064205 1.131997 -1.855039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425248 0.000000 3 C 2.462921 1.431152 0.000000 4 C 2.820384 2.433487 1.373206 0.000000 5 C 2.433490 2.820381 2.430260 1.426203 0.000000 6 C 1.431154 2.462920 2.819004 2.430261 1.373205 7 C 1.428131 2.432327 3.734614 4.227662 3.740838 8 C 2.432331 1.428139 2.505933 3.740840 4.227663 9 H 3.442334 2.174477 1.088873 2.147068 3.425782 10 H 3.909262 3.429663 2.146824 1.089244 2.169917 11 H 3.429666 3.909260 3.401549 2.169916 1.089245 12 H 2.174478 3.442333 3.907801 3.425782 2.147068 13 H 2.165627 3.400113 4.583134 4.840306 4.068553 14 H 3.400117 2.165629 2.723092 4.068544 4.840299 15 S 2.712211 2.712178 3.844938 4.677559 4.677574 16 O 3.880980 3.880948 5.104399 6.044150 6.044168 17 O 3.229966 3.229939 3.942419 4.525469 4.525480 18 H 2.191729 2.833845 4.240603 4.932214 4.593211 19 H 2.833853 2.191725 3.405867 4.593201 4.932214 6 7 8 9 10 6 C 0.000000 7 C 2.505931 0.000000 8 C 3.734616 2.719986 0.000000 9 H 3.907801 4.594652 2.742319 0.000000 10 H 3.401549 5.314778 4.640013 2.492952 0.000000 11 H 2.146824 4.640011 5.314778 4.307439 2.469553 12 H 1.088873 2.742317 4.594653 4.996540 4.307440 13 H 2.723099 1.085445 3.780301 5.518128 5.904471 14 H 4.583132 3.780309 1.085448 2.522377 4.791393 15 S 3.844979 2.195244 2.195144 4.351624 5.642966 16 O 5.104445 2.982717 2.982617 5.493428 7.016028 17 O 3.942452 3.088081 3.088004 4.436949 5.355775 18 H 3.405884 1.089128 2.710116 4.964600 6.013971 19 H 4.240612 2.710133 1.089133 3.651591 5.529578 11 12 13 14 15 11 H 0.000000 12 H 2.492953 0.000000 13 H 4.791403 2.522385 0.000000 14 H 5.904461 5.518127 4.820800 0.000000 15 S 5.642986 4.351687 2.824636 2.824527 0.000000 16 O 7.016054 5.493504 3.467581 3.467459 1.435685 17 O 5.355789 4.436999 3.472591 3.472498 1.437053 18 H 5.529593 3.651616 1.787231 3.756243 2.521024 19 H 6.013972 4.964616 3.756255 1.787230 2.520985 16 17 18 19 16 O 0.000000 17 O 2.531465 0.000000 18 H 2.840624 3.741544 0.000000 19 H 2.840574 3.741521 2.264191 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0971393 0.7112278 0.6628708 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3466611033 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.chk" B after Tr= -0.000017 0.000000 0.000070 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113741500589E-01 A.U. after 17 cycles NFock= 16 Conv=0.75D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-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=5.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=2.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.31D-04 Max=5.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.32D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.87D-05 Max=3.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.60D-06 Max=9.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.91D-08 Max=8.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.09D-09 Max=2.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005335652 0.003361918 0.005970712 2 6 -0.005335841 -0.003360702 0.005970850 3 6 0.003194012 -0.001029950 -0.004308130 4 6 -0.001876592 -0.003933463 -0.000337739 5 6 -0.001876333 0.003933510 -0.000338243 6 6 0.003194392 0.001029822 -0.004308541 7 6 0.026672494 0.018206231 0.023661177 8 6 0.026670160 -0.018203313 0.023661536 9 1 0.000120033 -0.000113006 -0.000077543 10 1 0.000156684 0.000101774 0.000057279 11 1 0.000156676 -0.000101800 0.000057230 12 1 0.000120066 0.000113027 -0.000077639 13 1 0.001734429 0.001466384 0.002264156 14 1 0.001733930 -0.001465958 0.002263858 15 16 -0.039900636 -0.000004388 -0.043735641 16 8 -0.006750572 -0.000000149 0.003122571 17 8 0.001617682 -0.000000032 -0.011208083 18 1 -0.002147570 -0.001457732 -0.001319039 19 1 -0.002147363 0.001457828 -0.001318772 ------------------------------------------------------------------- Cartesian Forces: Max 0.043735641 RMS 0.011223453 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 = 0.000005481 at pt 28 Maximum DWI gradient std dev = 0.004695153 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 1.46565 # 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 -0.720570 -0.711127 -0.647089 2 6 0 -0.720541 0.711060 -0.647135 3 6 0 -1.834003 1.409033 -0.092563 4 6 0 -2.901795 0.711186 0.425210 5 6 0 -2.901822 -0.711083 0.425268 6 6 0 -1.834060 -1.409012 -0.092455 7 6 0 0.535384 -1.350746 -0.926127 8 6 0 0.535454 1.350608 -0.926193 9 1 0 -1.821344 2.497661 -0.084275 10 1 0 -3.757546 1.235495 0.848494 11 1 0 -3.757590 -1.235325 0.848599 12 1 0 -1.821444 -2.497640 -0.084083 13 1 0 0.636573 -2.401546 -0.671381 14 1 0 0.636670 2.401427 -0.671523 15 16 0 1.712690 0.000009 0.291415 16 8 0 3.066613 -0.000009 -0.190444 17 8 0 1.383977 0.000059 1.692400 18 1 0 1.051954 -1.140850 -1.862930 19 1 0 1.051990 1.140652 -1.863008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422187 0.000000 3 C 2.458110 1.426364 0.000000 4 C 2.816121 2.430596 1.376684 0.000000 5 C 2.430598 2.816119 2.429666 1.422269 0.000000 6 C 1.426366 2.458109 2.818045 2.429666 1.376684 7 C 1.436800 2.430273 3.731648 4.229879 3.748309 8 C 2.430277 1.436808 2.512504 3.748310 4.229879 9 H 3.438718 2.172677 1.088734 2.149057 3.423902 10 H 3.905038 3.425688 2.148423 1.089210 2.168075 11 H 3.425691 3.905036 3.402735 2.168075 1.089210 12 H 2.172678 3.438717 3.906703 3.423902 2.149057 13 H 2.167936 3.395683 4.578132 4.838560 4.071922 14 H 3.395687 2.167938 2.724750 4.071913 4.838553 15 S 2.703194 2.703161 3.835598 4.670883 4.670897 16 O 3.880332 3.880299 5.100100 6.042080 6.042098 17 O 3.226161 3.226134 3.940392 4.525408 4.525419 18 H 2.191980 2.837158 4.238496 4.929275 4.588343 19 H 2.837166 2.191976 3.396389 4.588333 4.929275 6 7 8 9 10 6 C 0.000000 7 C 2.512502 0.000000 8 C 3.731651 2.701354 0.000000 9 H 3.906703 4.590546 2.753008 0.000000 10 H 3.402735 5.316688 4.646785 2.492388 0.000000 11 H 2.148423 4.646784 5.316688 4.307493 2.470821 12 H 1.088734 2.753005 4.590548 4.995302 4.307493 13 H 2.724758 1.085963 3.762156 5.512557 5.903082 14 H 4.578130 3.762165 1.085966 2.529022 4.793640 15 S 3.835639 2.166333 2.166235 4.343824 5.635623 16 O 5.100146 2.961899 2.961801 5.490150 7.012490 17 O 3.940425 3.066182 3.066106 4.434937 5.354787 18 H 3.396405 1.090184 2.711385 4.965704 6.010834 19 H 4.238505 2.711400 1.090189 3.641622 5.522035 11 12 13 14 15 11 H 0.000000 12 H 2.492389 0.000000 13 H 4.793651 2.529031 0.000000 14 H 5.903072 5.512556 4.802974 0.000000 15 S 5.635643 4.343886 2.802226 2.802121 0.000000 16 O 7.012516 5.490226 3.450185 3.450067 1.437114 17 O 5.354801 4.434988 3.451635 3.451546 1.439031 18 H 5.522050 3.641647 1.783728 3.760271 2.525734 19 H 6.010835 4.965719 3.760281 1.783727 2.525694 16 17 18 19 16 O 0.000000 17 O 2.525147 0.000000 18 H 2.856148 3.748638 0.000000 19 H 2.856096 3.748612 2.281502 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1130366 0.7129527 0.6641968 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6337261233 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.chk" B after Tr= 0.000000 0.000000 0.000118 Rot= 1.000000 0.000000 -0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.167844632232E-01 A.U. after 15 cycles NFock= 14 Conv=0.62D-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=4.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.02D-04 Max=5.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.20D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.11D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=6.00D-08 Max=7.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.16D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=1.94D-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 -0.004756555 0.002622765 0.006793166 2 6 -0.004756680 -0.002621496 0.006793272 3 6 0.003233848 -0.000912681 -0.004676510 4 6 -0.002023098 -0.004040350 -0.000540548 5 6 -0.002022838 0.004040400 -0.000541058 6 6 0.003234251 0.000912550 -0.004676943 7 6 0.028558967 0.020162183 0.026187875 8 6 0.028556041 -0.020158590 0.026188018 9 1 0.000109069 -0.000101872 -0.000081665 10 1 0.000171473 0.000118060 0.000063809 11 1 0.000171468 -0.000118085 0.000063761 12 1 0.000109103 0.000101894 -0.000081761 13 1 0.001954248 0.001623226 0.002525424 14 1 0.001953694 -0.001622740 0.002525101 15 16 -0.043596271 -0.000004884 -0.048350099 16 8 -0.007941250 -0.000000273 0.003143649 17 8 0.001412470 -0.000000194 -0.013118144 18 1 -0.002184100 -0.001573697 -0.001108813 19 1 -0.002183839 0.001573786 -0.001108534 ------------------------------------------------------------------- Cartesian Forces: Max 0.048350099 RMS 0.012285179 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 = 0.000004985 at pt 29 Maximum DWI gradient std dev = 0.003789599 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 1.70993 # 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 -0.722580 -0.710071 -0.643831 2 6 0 -0.722550 0.710005 -0.643877 3 6 0 -1.832537 1.408656 -0.094743 4 6 0 -2.902732 0.709353 0.424912 5 6 0 -2.902759 -0.709250 0.424969 6 6 0 -1.832594 -1.408636 -0.094636 7 6 0 0.548609 -1.341287 -0.913735 8 6 0 0.548678 1.341151 -0.913802 9 1 0 -1.820811 2.497162 -0.084734 10 1 0 -3.756599 1.236163 0.848836 11 1 0 -3.756643 -1.235993 0.848941 12 1 0 -1.820910 -2.497141 -0.084543 13 1 0 0.647625 -2.392471 -0.657092 14 1 0 0.647718 2.392355 -0.657236 15 16 0 1.705028 0.000008 0.282869 16 8 0 3.063727 -0.000009 -0.189393 17 8 0 1.384405 0.000059 1.687631 18 1 0 1.040624 -1.149414 -1.868857 19 1 0 1.040661 1.149217 -1.868933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420075 0.000000 3 C 2.454080 1.421877 0.000000 4 C 2.812480 2.428066 1.379994 0.000000 5 C 2.428068 2.812477 2.429198 1.418603 0.000000 6 C 1.421879 2.454079 2.817292 2.429198 1.379994 7 C 1.444716 2.428264 3.728645 4.231886 3.755468 8 C 2.428269 1.444723 2.519047 3.755470 4.231887 9 H 3.435846 2.170887 1.088614 2.150942 3.422205 10 H 3.901429 3.422059 2.149909 1.089187 2.166411 11 H 3.422061 3.901427 3.403953 2.166411 1.089187 12 H 2.170888 3.435845 3.905828 3.422205 2.150942 13 H 2.169817 3.391594 4.573402 4.837053 4.075453 14 H 3.391598 2.169819 2.726853 4.075443 4.837045 15 S 2.693745 2.693713 3.826388 4.664204 4.664219 16 O 3.879023 3.878991 5.095753 6.039802 6.039819 17 O 3.221706 3.221679 3.938238 4.525164 4.525175 18 H 2.191483 2.840211 4.236303 4.926099 4.583193 19 H 2.840219 2.191480 3.386787 4.583182 4.926099 6 7 8 9 10 6 C 0.000000 7 C 2.519045 0.000000 8 C 3.728648 2.682438 0.000000 9 H 3.905828 4.586402 2.763728 0.000000 10 H 3.403953 5.318338 4.653313 2.491775 0.000000 11 H 2.149909 4.653312 5.318338 4.307626 2.472156 12 H 1.088614 2.763726 4.586404 4.994303 4.307626 13 H 2.726862 1.086581 3.743744 5.507202 5.901863 14 H 4.573401 3.743754 1.086584 2.536213 4.796148 15 S 3.826428 2.137343 2.137249 4.336179 5.628300 16 O 5.095799 2.941006 2.940910 5.486850 7.008772 17 O 3.938271 3.043825 3.043751 4.432855 5.353639 18 H 3.386804 1.091399 2.712389 4.966731 6.007510 19 H 4.236312 2.712402 1.091404 3.631576 5.514302 11 12 13 14 15 11 H 0.000000 12 H 2.491776 0.000000 13 H 4.796160 2.536225 0.000000 14 H 5.901854 5.507202 4.784826 0.000000 15 S 5.628320 4.336241 2.779493 2.779393 0.000000 16 O 7.008798 5.486925 3.432225 3.432110 1.438435 17 O 5.353653 4.432906 3.429982 3.429897 1.440887 18 H 5.514317 3.631601 1.779891 3.763844 2.528344 19 H 6.007512 4.966746 3.763853 1.779889 2.528303 16 17 18 19 16 O 0.000000 17 O 2.518599 0.000000 18 H 2.869613 3.753409 0.000000 19 H 2.869559 3.753382 2.298631 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1293093 0.7147489 0.6655291 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9340544118 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.chk" B after Tr= 0.000024 0.000000 0.000170 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.225614445087E-01 A.U. after 15 cycles NFock= 14 Conv=0.67D-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=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.93D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.70D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.07D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.30D-05 Max=2.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.57D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.13D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.04D-08 Max=8.76D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003802600 0.001817577 0.007451127 2 6 -0.003802720 -0.001816268 0.007451185 3 6 0.003108152 -0.000715185 -0.004839307 4 6 -0.002066459 -0.003914119 -0.000789072 5 6 -0.002066209 0.003914152 -0.000789572 6 6 0.003108570 0.000715074 -0.004839753 7 6 0.029310467 0.021377770 0.027909722 8 6 0.029306926 -0.021373464 0.027909499 9 1 0.000090074 -0.000082943 -0.000088562 10 1 0.000177261 0.000129075 0.000061788 11 1 0.000177260 -0.000129098 0.000061739 12 1 0.000090112 0.000082962 -0.000088657 13 1 0.002124239 0.001729009 0.002734031 14 1 0.002123641 -0.001728471 0.002733686 15 16 -0.045819044 -0.000005401 -0.051478963 16 8 -0.008951348 -0.000000403 0.002986233 17 8 0.001065693 -0.000000359 -0.014790821 18 1 -0.002087156 -0.001617204 -0.000797283 19 1 -0.002086861 0.001617294 -0.000797021 ------------------------------------------------------------------- Cartesian Forces: Max 0.051478963 RMS 0.012942267 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 = 0.000004352 at pt 67 Maximum DWI gradient std dev = 0.003168807 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.95422 # 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 -0.724047 -0.709404 -0.640421 2 6 0 -0.724017 0.709338 -0.640467 3 6 0 -1.831201 1.408391 -0.096885 4 6 0 -2.903639 0.707676 0.424505 5 6 0 -2.903665 -0.707573 0.424563 6 6 0 -1.831258 -1.408370 -0.096778 7 6 0 0.561529 -1.331749 -0.901151 8 6 0 0.561596 1.331615 -0.901218 9 1 0 -1.820404 2.496788 -0.085224 10 1 0 -3.755672 1.236853 0.849133 11 1 0 -3.755717 -1.236683 0.849238 12 1 0 -1.820504 -2.496767 -0.085034 13 1 0 0.659071 -2.383259 -0.642307 14 1 0 0.659161 2.383146 -0.642453 15 16 0 1.697356 0.000007 0.274195 16 8 0 3.060633 -0.000009 -0.188454 17 8 0 1.384685 0.000059 1.682508 18 1 0 1.030392 -1.157807 -1.872734 19 1 0 1.030431 1.157611 -1.872809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418742 0.000000 3 C 2.450770 1.417749 0.000000 4 C 2.809414 2.425886 1.383102 0.000000 5 C 2.425888 2.809411 2.428866 1.415249 0.000000 6 C 1.417751 2.450769 2.816761 2.428866 1.383102 7 C 1.451895 2.426236 3.725637 4.233676 3.762271 8 C 2.426242 1.451902 2.525535 3.762272 4.233677 9 H 3.433644 2.169179 1.088514 2.152706 3.420712 10 H 3.898390 3.418789 2.151271 1.089173 2.164941 11 H 3.418791 3.898388 3.405191 2.164940 1.089173 12 H 2.169180 3.433643 3.905191 3.420712 2.152706 13 H 2.171361 3.387786 4.568977 4.835791 4.079120 14 H 3.387791 2.171363 2.729413 4.079110 4.835783 15 S 2.683836 2.683804 3.817324 4.657525 4.657539 16 O 3.877024 3.876992 5.091367 6.037307 6.037325 17 O 3.216533 3.216506 3.935932 4.524711 4.524723 18 H 2.190369 2.843003 4.234115 4.922797 4.577891 19 H 2.843011 2.190365 3.377237 4.577881 4.922797 6 7 8 9 10 6 C 0.000000 7 C 2.525533 0.000000 8 C 3.725640 2.663364 0.000000 9 H 3.905191 4.582253 2.774419 0.000000 10 H 3.405191 5.319722 4.659562 2.491129 0.000000 11 H 2.151271 4.659562 5.319722 4.307837 2.473535 12 H 1.088514 2.774418 4.582256 4.993556 4.307838 13 H 2.729423 1.087285 3.725161 5.502091 5.900810 14 H 4.568976 3.725171 1.087288 2.543946 4.798914 15 S 3.817364 2.108344 2.108252 4.328711 5.621020 16 O 5.091413 2.920101 2.920007 5.483537 7.004887 17 O 3.935965 3.021025 3.020952 4.430703 5.352331 18 H 3.377253 1.092731 2.713086 4.967726 6.004113 19 H 4.234124 2.713097 1.092736 3.621618 5.506544 11 12 13 14 15 11 H 0.000000 12 H 2.491130 0.000000 13 H 4.798927 2.543959 0.000000 14 H 5.900801 5.502091 4.766405 0.000000 15 S 5.621039 4.328772 2.756441 2.756346 0.000000 16 O 7.004912 5.483612 3.413703 3.413592 1.439642 17 O 5.352345 4.430754 3.407563 3.407482 1.442605 18 H 5.506559 3.621642 1.775827 3.766929 2.528769 19 H 6.004114 4.967740 3.766935 1.775825 2.528727 16 17 18 19 16 O 0.000000 17 O 2.511832 0.000000 18 H 2.880829 3.755785 0.000000 19 H 2.880774 3.755755 2.315418 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1459646 0.7166211 0.6668675 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2480544363 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.chk" B after Tr= 0.000052 0.000000 0.000224 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.285323491372E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-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=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=4.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.53D-05 Max=1.10D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.54D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.45D-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=5.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.43D-09 Max=8.26D-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 -0.002660577 0.001088664 0.007979089 2 6 -0.002660749 -0.001087317 0.007979085 3 6 0.002882982 -0.000471908 -0.004838123 4 6 -0.002025652 -0.003627016 -0.001070921 5 6 -0.002025417 0.003627017 -0.001071405 6 6 0.002883422 0.000471835 -0.004838573 7 6 0.029158260 0.021881285 0.028911126 8 6 0.029154119 -0.021876269 0.028910425 9 1 0.000066869 -0.000059667 -0.000099376 10 1 0.000175191 0.000134478 0.000051006 11 1 0.000175195 -0.000134501 0.000050955 12 1 0.000066910 0.000059685 -0.000099468 13 1 0.002240032 0.001784083 0.002892497 14 1 0.002239400 -0.001783497 0.002892134 15 16 -0.046738039 -0.000005914 -0.053247939 16 8 -0.009751528 -0.000000538 0.002667534 17 8 0.000603079 -0.000000523 -0.016186225 18 1 -0.001891899 -0.001608041 -0.000441017 19 1 -0.001891598 0.001608143 -0.000440804 ------------------------------------------------------------------- Cartesian Forces: Max 0.053247939 RMS 0.013248032 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 = 0.000003760 at pt 67 Maximum DWI gradient std dev = 0.002668958 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 2.19850 # 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 -0.724980 -0.709040 -0.636832 2 6 0 -0.724951 0.708975 -0.636879 3 6 0 -1.829989 1.408238 -0.098981 4 6 0 -2.904504 0.706164 0.423973 5 6 0 -2.904531 -0.706061 0.424031 6 6 0 -1.830046 -1.408218 -0.098874 7 6 0 0.574117 -1.322209 -0.888376 8 6 0 0.574182 1.322078 -0.888443 9 1 0 -1.820124 2.496543 -0.085779 10 1 0 -3.754782 1.237551 0.849350 11 1 0 -3.754826 -1.237381 0.849455 12 1 0 -1.820223 -2.496522 -0.085589 13 1 0 0.670883 -2.373957 -0.626943 14 1 0 0.670969 2.373847 -0.627091 15 16 0 1.689691 0.000006 0.265402 16 8 0 3.057338 -0.000009 -0.187652 17 8 0 1.384795 0.000059 1.677016 18 1 0 1.021395 -1.166011 -1.874631 19 1 0 1.021435 1.165815 -1.874705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418015 0.000000 3 C 2.448101 1.414006 0.000000 4 C 2.806855 2.424019 1.385992 0.000000 5 C 2.424021 2.806853 2.428670 1.412224 0.000000 6 C 1.414008 2.448099 2.816456 2.428671 1.385991 7 C 1.458391 2.424157 3.722663 4.235253 3.768692 8 C 2.424164 1.458398 2.531939 3.768693 4.235254 9 H 3.432019 2.167605 1.088429 2.154341 3.419432 10 H 3.895851 3.415867 2.152509 1.089169 2.163665 11 H 3.415869 3.895848 3.406439 2.163665 1.089169 12 H 2.167606 3.432018 3.904795 3.419432 2.154341 13 H 2.172667 3.384216 4.564877 4.834766 4.082892 14 H 3.384222 2.172668 2.732415 4.082881 4.834758 15 S 2.673464 2.673432 3.808417 4.650853 4.650867 16 O 3.874328 3.874296 5.086943 6.034594 6.034612 17 O 3.210587 3.210560 3.933442 4.524023 4.524035 18 H 2.188789 2.845581 4.232031 4.919483 4.572559 19 H 2.845589 2.188785 3.367876 4.572549 4.919483 6 7 8 9 10 6 C 0.000000 7 C 2.531938 0.000000 8 C 3.722667 2.644287 0.000000 9 H 3.904795 4.578146 2.785020 0.000000 10 H 3.406440 5.320849 4.665512 2.490468 0.000000 11 H 2.152509 4.665512 5.320849 4.308123 2.474931 12 H 1.088429 2.785021 4.578149 4.993064 4.308123 13 H 2.732426 1.088064 3.706536 5.497248 5.899910 14 H 4.564877 3.706546 1.088067 2.552179 4.801908 15 S 3.808456 2.079414 2.079325 4.321437 5.613804 16 O 5.086989 2.899244 2.899153 5.480217 7.000850 17 O 3.933475 2.997804 2.997734 4.428474 5.350857 18 H 3.367892 1.094146 2.713513 4.968754 6.000754 19 H 4.232040 2.713523 1.094151 3.611862 5.498897 11 12 13 14 15 11 H 0.000000 12 H 2.490469 0.000000 13 H 4.801922 2.552194 0.000000 14 H 5.899900 5.497249 4.747804 0.000000 15 S 5.613823 4.321497 2.733121 2.733031 0.000000 16 O 7.000876 5.480291 3.394668 3.394562 1.440735 17 O 5.350871 4.428525 3.384353 3.384276 1.444166 18 H 5.498912 3.611886 1.771643 3.769582 2.527044 19 H 6.000756 4.968769 3.769587 1.771640 2.527001 16 17 18 19 16 O 0.000000 17 O 2.504873 0.000000 18 H 2.889727 3.755792 0.000000 19 H 2.889670 3.755761 2.331826 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1629938 0.7185717 0.6682102 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5755730156 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.chk" B after Tr= 0.000083 0.000000 0.000277 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.345518022499E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-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=3.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.45D-05 Max=9.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.96D-06 Max=4.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.55D-07 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 52 RMS=2.03D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.38D-08 Max=4.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.65D-09 Max=7.93D-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 -0.001469872 0.000500876 0.008404745 2 6 -0.001470139 -0.000499492 0.008404656 3 6 0.002610842 -0.000212542 -0.004711792 4 6 -0.001919235 -0.003241942 -0.001374932 5 6 -0.001918997 0.003241918 -0.001375414 6 6 0.002611318 0.000212495 -0.004712250 7 6 0.028296221 0.021714777 0.029269462 8 6 0.028291535 -0.021709090 0.029268193 9 1 0.000042624 -0.000034879 -0.000114540 10 1 0.000166609 0.000134431 0.000031658 11 1 0.000166610 -0.000134461 0.000031609 12 1 0.000042668 0.000034905 -0.000114630 13 1 0.002299714 0.001790292 0.003003778 14 1 0.002299064 -0.001789663 0.003003410 15 16 -0.046505895 -0.000006367 -0.053776308 16 8 -0.010324281 -0.000000686 0.002203101 17 8 0.000047876 -0.000000690 -0.017275197 18 1 -0.001633471 -0.001566111 -0.000082843 19 1 -0.001633190 0.001566231 -0.000082705 ------------------------------------------------------------------- Cartesian Forces: Max 0.053776308 RMS 0.013247713 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 = 0.000003279 at pt 67 Maximum DWI gradient std dev = 0.002283161 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 2.44279 # 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 -0.725400 -0.708903 -0.633030 2 6 0 -0.725371 0.708839 -0.633077 3 6 0 -1.828887 1.408198 -0.101024 4 6 0 -2.905322 0.704817 0.423297 5 6 0 -2.905348 -0.704713 0.423354 6 6 0 -1.828943 -1.408178 -0.100917 7 6 0 0.586354 -1.312757 -0.875413 8 6 0 0.586417 1.312628 -0.875480 9 1 0 -1.819963 2.496423 -0.086433 10 1 0 -3.753940 1.238244 0.849446 11 1 0 -3.753984 -1.238074 0.849550 12 1 0 -1.820062 -2.496401 -0.086243 13 1 0 0.683012 -2.364622 -0.610917 14 1 0 0.683095 2.364515 -0.611066 15 16 0 1.682052 0.000005 0.256504 16 8 0 3.053849 -0.000009 -0.187016 17 8 0 1.384709 0.000059 1.671146 18 1 0 1.013709 -1.174067 -1.874661 19 1 0 1.013750 1.173871 -1.874735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417743 0.000000 3 C 2.445983 1.410650 0.000000 4 C 2.804727 2.422422 1.388658 0.000000 5 C 2.422424 2.804724 2.428608 1.409530 0.000000 6 C 1.410651 2.445982 2.816376 2.428608 1.388658 7 C 1.464270 2.422024 3.719767 4.236632 3.774718 8 C 2.422031 1.464277 2.538230 3.774719 4.236634 9 H 3.430882 2.166196 1.088359 2.155848 3.418364 10 H 3.893735 3.413264 2.153625 1.089174 2.162578 11 H 3.413266 3.893733 3.407689 2.162578 1.089174 12 H 2.166197 3.430881 3.904638 3.418365 2.155848 13 H 2.173825 3.380857 4.561118 4.833962 4.086727 14 H 3.380864 2.173827 2.735826 4.086716 4.833955 15 S 2.662639 2.662609 3.799675 4.644199 4.644213 16 O 3.870941 3.870909 5.082476 6.031665 6.031683 17 O 3.203813 3.203787 3.930731 4.523072 4.523083 18 H 2.186899 2.848028 4.230158 4.916261 4.567294 19 H 2.848037 2.186895 3.358801 4.567285 4.916261 6 7 8 9 10 6 C 0.000000 7 C 2.538230 0.000000 8 C 3.719772 2.625385 0.000000 9 H 3.904638 4.574134 2.795466 0.000000 10 H 3.407690 5.321738 4.671145 2.489808 0.000000 11 H 2.153626 4.671147 5.321738 4.308476 2.476318 12 H 1.088358 2.795468 4.574139 4.992824 4.308477 13 H 2.735837 1.088908 3.688020 5.492697 5.899139 14 H 4.561119 3.688031 1.088911 2.560848 4.805087 15 S 3.799713 2.050642 2.050557 4.314374 5.606677 16 O 5.082521 2.878494 2.878406 5.476891 6.996679 17 O 3.930764 2.974192 2.974124 4.426155 5.349206 18 H 3.358817 1.095612 2.713778 4.969904 5.997539 19 H 4.230167 2.713786 1.095617 3.602374 5.491463 11 12 13 14 15 11 H 0.000000 12 H 2.489809 0.000000 13 H 4.805102 2.560865 0.000000 14 H 5.899129 5.492699 4.729137 0.000000 15 S 5.606696 4.314432 2.709605 2.709521 0.000000 16 O 6.996704 5.476965 3.375197 3.375096 1.441713 17 O 5.349221 4.426205 3.360343 3.360269 1.445554 18 H 5.491477 3.602398 1.767437 3.771941 2.523290 19 H 5.997541 4.969919 3.771944 1.767434 2.523246 16 17 18 19 16 O 0.000000 17 O 2.497758 0.000000 18 H 2.896330 3.753526 0.000000 19 H 2.896273 3.753494 2.347938 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1803768 0.7206028 0.6695546 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9161165469 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.chk" B after Tr= 0.000113 0.000000 0.000327 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.404954102257E-01 A.U. after 14 cycles NFock= 13 Conv=0.98D-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=3.84D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.49D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.53D-07 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.88D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=4.08D-08 Max=4.03D-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 -0.000323969 0.000067620 0.008745455 2 6 -0.000324376 -0.000066182 0.008745259 3 6 0.002328674 0.000039977 -0.004491663 4 6 -0.001763668 -0.002807974 -0.001691394 5 6 -0.001763424 0.002807908 -0.001691862 6 6 0.002329192 -0.000039983 -0.004492133 7 6 0.026870545 0.020923063 0.029046270 8 6 0.026865386 -0.020916779 0.029044380 9 1 0.000019637 -0.000010679 -0.000133933 10 1 0.000152696 0.000129429 0.000004065 11 1 0.000152702 -0.000129462 0.000004014 12 1 0.000019686 0.000010705 -0.000134018 13 1 0.002303200 0.001750240 0.003070795 14 1 0.002302543 -0.001749578 0.003070426 15 16 -0.045245360 -0.000006765 -0.053164336 16 8 -0.010659026 -0.000000837 0.001607426 17 8 -0.000578651 -0.000000853 -0.018034495 18 1 -0.001343011 -0.001508709 0.000247848 19 1 -0.001342777 0.001508861 0.000247896 ------------------------------------------------------------------- Cartesian Forces: Max 0.053164336 RMS 0.012976210 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= -0.0000900442 Current lowest Hessian eigenvalue = 0.0004012151 Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002920 at pt 67 Maximum DWI gradient std dev = 0.001993522 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 2.68708 # 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 -0.725327 -0.708932 -0.628969 2 6 0 -0.725298 0.708868 -0.629016 3 6 0 -1.827878 1.408268 -0.103014 4 6 0 -2.906087 0.703630 0.422452 5 6 0 -2.906113 -0.703527 0.422509 6 6 0 -1.827934 -1.408248 -0.102908 7 6 0 0.598225 -1.303493 -0.862261 8 6 0 0.598286 1.303368 -0.862330 9 1 0 -1.819915 2.496424 -0.087224 10 1 0 -3.753158 1.238921 0.849373 11 1 0 -3.753202 -1.238751 0.849476 12 1 0 -1.820014 -2.496403 -0.087035 13 1 0 0.695399 -2.355322 -0.594128 14 1 0 0.695478 2.355219 -0.594280 15 16 0 1.674466 0.000004 0.247516 16 8 0 3.050175 -0.000010 -0.186584 17 8 0 1.384397 0.000058 1.664886 18 1 0 1.007355 -1.182071 -1.872956 19 1 0 1.007397 1.181877 -1.873029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417800 0.000000 3 C 2.444337 1.407665 0.000000 4 C 2.802950 2.421044 1.391101 0.000000 5 C 2.421046 2.802948 2.428671 1.407157 0.000000 6 C 1.407667 2.444336 2.816516 2.428671 1.391101 7 C 1.469598 2.419859 3.716999 4.237834 3.780341 8 C 2.419867 1.469604 2.544373 3.780340 4.237835 9 H 3.430149 2.164967 1.088300 2.157232 3.417505 10 H 3.891964 3.410942 2.154627 1.089186 2.161666 11 H 3.410944 3.891962 3.408932 2.161666 1.089186 12 H 2.164968 3.430147 3.904712 3.417505 2.157232 13 H 2.174919 3.377700 4.557711 4.833355 4.090582 14 H 3.377708 2.174921 2.739596 4.090570 4.833347 15 S 2.651381 2.651351 3.791107 4.637580 4.637594 16 O 3.866871 3.866839 5.077956 6.028523 6.028540 17 O 3.196149 3.196124 3.927752 4.521825 4.521836 18 H 2.184846 2.850461 4.228605 4.913226 4.562170 19 H 2.850469 2.184843 3.350074 4.562161 4.913227 6 7 8 9 10 6 C 0.000000 7 C 2.544374 0.000000 8 C 3.717005 2.606861 0.000000 9 H 3.904712 4.570280 2.805685 0.000000 10 H 3.408933 5.322414 4.676445 2.489167 0.000000 11 H 2.154628 4.676447 5.322414 4.308891 2.477672 12 H 1.088300 2.805689 4.570286 4.992827 4.308891 13 H 2.739609 1.089808 3.669792 5.488460 5.898468 14 H 4.557712 3.669802 1.089811 2.569874 4.808390 15 S 3.791144 2.022128 2.022048 4.307536 5.599665 16 O 5.078000 2.857913 2.857829 5.473558 6.992388 17 O 3.927784 2.950218 2.950153 4.423725 5.347364 18 H 3.350089 1.097103 2.714057 4.971280 5.994561 19 H 4.228615 2.714063 1.097108 3.593165 5.484306 11 12 13 14 15 11 H 0.000000 12 H 2.489168 0.000000 13 H 4.808407 2.569893 0.000000 14 H 5.898458 5.488464 4.710540 0.000000 15 S 5.599683 4.307593 2.685981 2.685903 0.000000 16 O 6.992413 5.473630 3.355378 3.355281 1.442574 17 O 5.347379 4.423776 3.335518 3.335449 1.446747 18 H 5.484319 3.593188 1.763303 3.774215 2.517685 19 H 5.994563 4.971295 3.774216 1.763300 2.517641 16 17 18 19 16 O 0.000000 17 O 2.490534 0.000000 18 H 2.900729 3.749122 0.000000 19 H 2.900671 3.749089 2.363947 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1980831 0.7227168 0.6708970 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2689548675 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.chk" B after Tr= 0.000143 0.000000 0.000375 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.462541042901E-01 A.U. after 16 cycles NFock= 15 Conv=0.87D-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=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.19D-04 Max=1.17D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.65D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.14D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.61D-07 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=1.73D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.78D-08 Max=3.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.00D-09 Max=7.28D-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 0.000718358 -0.000225082 0.009009026 2 6 0.000717778 0.000226593 0.009008707 3 6 0.002060189 0.000269266 -0.004201262 4 6 -0.001573530 -0.002361408 -0.002011654 5 6 -0.001573297 0.002361282 -0.002012122 6 6 0.002060776 -0.000269205 -0.004201724 7 6 0.024988051 0.019550722 0.028288660 8 6 0.024982488 -0.019543935 0.028286126 9 1 -0.000000650 0.000011527 -0.000156979 10 1 0.000134402 0.000120109 -0.000031445 11 1 0.000134416 -0.000120144 -0.000031506 12 1 -0.000000593 -0.000011509 -0.000157060 13 1 0.002251544 0.001666980 0.003096025 14 1 0.002250891 -0.001666299 0.003095645 15 16 -0.043052829 -0.000007112 -0.051496047 16 8 -0.010748898 -0.000000985 0.000894722 17 8 -0.001256201 -0.000000996 -0.018443791 18 1 -0.001046532 -0.001449765 0.000532359 19 1 -0.001046364 0.001449962 0.000532320 ------------------------------------------------------------------- Cartesian Forces: Max 0.051496047 RMS 0.012460525 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 = 0.000002659 at pt 67 Maximum DWI gradient std dev = 0.001785755 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 2.93136 # 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 -0.724777 -0.709077 -0.624591 2 6 0 -0.724748 0.709014 -0.624638 3 6 0 -1.826942 1.408444 -0.104953 4 6 0 -2.906793 0.702596 0.421411 5 6 0 -2.906819 -0.702492 0.421467 6 6 0 -1.826997 -1.408424 -0.104847 7 6 0 0.609710 -1.294539 -0.848918 8 6 0 0.609768 1.294416 -0.848988 9 1 0 -1.819971 2.496544 -0.088196 10 1 0 -3.752451 1.239568 0.849070 11 1 0 -3.752496 -1.239399 0.849174 12 1 0 -1.820069 -2.496523 -0.088007 13 1 0 0.707974 -2.346134 -0.576448 14 1 0 0.708050 2.346035 -0.576602 15 16 0 1.666961 0.000002 0.238454 16 8 0 3.046324 -0.000010 -0.186406 17 8 0 1.383817 0.000058 1.658222 18 1 0 1.002313 -1.190182 -1.869646 19 1 0 1.002356 1.189989 -1.869720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418091 0.000000 3 C 2.443089 1.405029 0.000000 4 C 2.801452 2.419830 1.393327 0.000000 5 C 2.419832 2.801449 2.428849 1.405088 0.000000 6 C 1.405030 2.443088 2.816868 2.428849 1.393327 7 C 1.474430 2.417706 3.714414 4.238877 3.785548 8 C 2.417715 1.474436 2.550322 3.785547 4.238878 9 H 3.429748 2.163919 1.088251 2.158503 3.416845 10 H 3.890463 3.408854 2.155520 1.089206 2.160911 11 H 3.408857 3.890461 3.410160 2.160911 1.089206 12 H 2.163920 3.429747 3.905010 3.416846 2.158503 13 H 2.176017 3.374751 4.554664 4.832910 4.094401 14 H 3.374760 2.176019 2.743668 4.094388 4.832902 15 S 2.639707 2.639678 3.782723 4.631019 4.631032 16 O 3.862122 3.862091 5.073371 6.025172 6.025189 17 O 3.187519 3.187493 3.924450 4.520243 4.520254 18 H 2.182766 2.853021 4.227491 4.910464 4.557231 19 H 2.853031 2.182763 3.341714 4.557223 4.910466 6 7 8 9 10 6 C 0.000000 7 C 2.550325 0.000000 8 C 3.714420 2.588955 0.000000 9 H 3.905010 4.566657 2.815590 0.000000 10 H 3.410160 5.322905 4.681385 2.488561 0.000000 11 H 2.155520 4.681388 5.322905 4.309360 2.478967 12 H 1.088251 2.815595 4.566664 4.993067 4.309361 13 H 2.743682 1.090756 3.652058 5.484563 5.897861 14 H 4.554666 3.652069 1.090760 2.579163 4.811744 15 S 3.782759 1.993989 1.993915 4.300943 5.592800 16 O 5.073415 2.837571 2.837491 5.470215 6.987997 17 O 3.924482 2.925914 2.925853 4.421162 5.345312 18 H 3.341728 1.098596 2.714601 4.973007 5.991902 19 H 4.227501 2.714605 1.098601 3.584194 5.477451 11 12 13 14 15 11 H 0.000000 12 H 2.488562 0.000000 13 H 4.811762 2.579184 0.000000 14 H 5.897851 5.484567 4.692170 0.000000 15 S 5.592817 4.300999 2.662345 2.662273 0.000000 16 O 6.988022 5.470287 3.335313 3.335222 1.443311 17 O 5.345327 4.421212 3.309853 3.309789 1.447726 18 H 5.477464 3.584216 1.759325 3.776690 2.510455 19 H 5.991905 4.973022 3.776689 1.759322 2.510411 16 17 18 19 16 O 0.000000 17 O 2.483260 0.000000 18 H 2.903064 3.742735 0.000000 19 H 2.903006 3.742702 2.380170 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2160701 0.7249171 0.6722325 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6331218151 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.chk" B after Tr= 0.000170 0.000000 0.000421 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517304498991E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-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=4.36D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.88D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.93D-05 Max=6.93D-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=6.80D-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=3.49D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-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 0.001621735 -0.000402824 0.009195348 2 6 0.001620987 0.000404419 0.009194888 3 6 0.001819229 0.000464543 -0.003857505 4 6 -0.001362323 -0.001928276 -0.002327685 5 6 -0.001362053 0.001928105 -0.002328166 6 6 0.001819909 -0.000464449 -0.003857971 7 6 0.022728554 0.017643984 0.027034367 8 6 0.022722729 -0.017636837 0.027031200 9 1 -0.000017494 0.000030657 -0.000182720 10 1 0.000112258 0.000107261 -0.000074483 11 1 0.000112269 -0.000107310 -0.000074544 12 1 -0.000017429 -0.000030626 -0.000182797 13 1 0.002146425 0.001543919 0.003081147 14 1 0.002145787 -0.001543228 0.003080781 15 16 -0.040007594 -0.000007295 -0.048847341 16 8 -0.010588850 -0.000001142 0.000079712 17 8 -0.001964161 -0.000001138 -0.018483861 18 1 -0.000765034 -0.001399758 0.000759884 19 1 -0.000764944 0.001399994 0.000759744 ------------------------------------------------------------------- Cartesian Forces: Max 0.048847341 RMS 0.011723386 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 = 0.000002475 at pt 29 Maximum DWI gradient std dev = 0.001652003 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 3.17564 # 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 -0.723759 -0.709302 -0.619823 2 6 0 -0.723731 0.709240 -0.619870 3 6 0 -1.826054 1.408724 -0.106844 4 6 0 -2.907439 0.701703 0.420134 5 6 0 -2.907465 -0.701600 0.420190 6 6 0 -1.826110 -1.408703 -0.106738 7 6 0 0.620779 -1.286042 -0.835378 8 6 0 0.620833 1.285923 -0.835450 9 1 0 -1.820121 2.496779 -0.089401 10 1 0 -3.751841 1.240175 0.848459 11 1 0 -3.751885 -1.240006 0.848562 12 1 0 -1.820219 -2.496757 -0.089213 13 1 0 0.720654 -2.337153 -0.557702 14 1 0 0.720726 2.337058 -0.557858 15 16 0 1.659579 0.000001 0.229337 16 8 0 3.042305 -0.000010 -0.186549 17 8 0 1.382919 0.000057 1.651134 18 1 0 0.998526 -1.198627 -1.864850 19 1 0 0.998569 1.198436 -1.864924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418542 0.000000 3 C 2.442179 1.402708 0.000000 4 C 2.800161 2.418728 1.395341 0.000000 5 C 2.418730 2.800159 2.429132 1.403303 0.000000 6 C 1.402710 2.442177 2.817427 2.429132 1.395341 7 C 1.478809 2.415637 3.712077 4.239783 3.790320 8 C 2.415647 1.478814 2.556014 3.790318 4.239784 9 H 3.429623 2.163045 1.088211 2.159672 3.416376 10 H 3.889163 3.406953 2.156308 1.089233 2.160295 11 H 3.406955 3.889161 3.411363 2.160295 1.089233 12 H 2.163046 3.429622 3.905525 3.416377 2.159672 13 H 2.177174 3.372036 4.551988 4.832584 4.098116 14 H 3.372045 2.177175 2.747965 4.098102 4.832576 15 S 2.627638 2.627610 3.774540 4.624548 4.624560 16 O 3.856690 3.856660 5.068708 6.021621 6.021637 17 O 3.177818 3.177793 3.920757 4.518278 4.518289 18 H 2.180779 2.855889 4.226951 4.908051 4.552494 19 H 2.855898 2.180777 3.333701 4.552486 4.908053 6 7 8 9 10 6 C 0.000000 7 C 2.556018 0.000000 8 C 3.712084 2.571965 0.000000 9 H 3.905526 4.563355 2.825070 0.000000 10 H 3.411363 5.323240 4.685928 2.488006 0.000000 11 H 2.156308 4.685932 5.323240 4.309878 2.480182 12 H 1.088211 2.825078 4.563363 4.993536 4.309879 13 H 2.747980 1.091748 3.635078 5.481035 5.897268 14 H 4.551990 3.635088 1.091751 2.588604 4.815053 15 S 3.774575 1.966375 1.966306 4.294625 5.586126 16 O 5.068752 2.817560 2.817485 5.466862 6.983531 17 O 3.920789 2.901319 2.901262 4.418433 5.343026 18 H 3.333715 1.100066 2.715752 4.975241 5.989639 19 H 4.226961 2.715754 1.100071 3.575359 5.470885 11 12 13 14 15 11 H 0.000000 12 H 2.488006 0.000000 13 H 4.815071 2.588628 0.000000 14 H 5.897259 5.481041 4.674212 0.000000 15 S 5.586143 4.294679 2.638806 2.638742 0.000000 16 O 6.983556 5.466933 3.315125 3.315040 1.443916 17 O 5.343041 4.418482 3.283306 3.283248 1.448463 18 H 5.470897 3.575381 1.755588 3.779745 2.501863 19 H 5.989642 4.975256 3.779743 1.755585 2.501822 16 17 18 19 16 O 0.000000 17 O 2.476012 0.000000 18 H 2.903517 3.734534 0.000000 19 H 2.903459 3.734501 2.397063 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2342774 0.7272085 0.6735538 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0073063457 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.chk" B after Tr= 0.000195 0.000000 0.000465 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.568372533477E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.61D-04 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.33D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.21D-05 Max=1.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.54D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.10D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.46D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=3.23D-08 Max=2.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.92D-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 0.002365407 -0.000493501 0.009297523 2 6 0.002364477 0.000495196 0.009296914 3 6 0.001612144 0.000619073 -0.003472115 4 6 -0.001143263 -0.001526687 -0.002631443 5 6 -0.001142972 0.001526451 -0.002631945 6 6 0.001612937 -0.000618914 -0.003472566 7 6 0.020157478 0.015256505 0.025318513 8 6 0.020151525 -0.015249173 0.025314777 9 1 -0.000030664 0.000046109 -0.000209790 10 1 0.000086529 0.000091687 -0.000124666 11 1 0.000086548 -0.000091743 -0.000124738 12 1 -0.000030588 -0.000046082 -0.000209864 13 1 0.001989923 0.001385017 0.003026863 14 1 0.001989314 -0.001384333 0.003026504 15 16 -0.036183935 -0.000007333 -0.045296967 16 8 -0.010174807 -0.000001294 -0.000821329 17 8 -0.002679969 -0.000001258 -0.018135888 18 1 -0.000515045 -0.001365765 0.000925220 19 1 -0.000515039 0.001366045 0.000924996 ------------------------------------------------------------------- Cartesian Forces: Max 0.045296967 RMS 0.010787354 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 = 0.000002320 at pt 29 Maximum DWI gradient std dev = 0.001592570 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 3.41991 # 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 -0.722268 -0.709584 -0.614567 2 6 0 -0.722240 0.709523 -0.614615 3 6 0 -1.825190 1.409106 -0.108687 4 6 0 -2.908024 0.700940 0.418568 5 6 0 -2.908050 -0.700837 0.418624 6 6 0 -1.825245 -1.409085 -0.108581 7 6 0 0.631381 -1.278198 -0.821634 8 6 0 0.631432 1.278084 -0.821708 9 1 0 -1.820363 2.497127 -0.090903 10 1 0 -3.751356 1.240729 0.847428 11 1 0 -3.751400 -1.240560 0.847530 12 1 0 -1.820461 -2.497105 -0.090716 13 1 0 0.733327 -2.328498 -0.537661 14 1 0 0.733395 2.328407 -0.537820 15 16 0 1.652375 -0.000001 0.220188 16 8 0 3.038131 -0.000011 -0.187102 17 8 0 1.381634 0.000057 1.643600 18 1 0 0.995898 -1.207725 -1.858665 19 1 0 0.995941 1.207536 -1.858741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419106 0.000000 3 C 2.441556 1.400670 0.000000 4 C 2.799013 2.417683 1.397149 0.000000 5 C 2.417685 2.799011 2.429506 1.401778 0.000000 6 C 1.400672 2.441554 2.818191 2.429507 1.397149 7 C 1.482756 2.413749 3.710073 4.240576 3.794622 8 C 2.413759 1.482761 2.561359 3.794619 4.240576 9 H 3.429727 2.162331 1.088178 2.160753 3.416088 10 H 3.887997 3.405186 2.156993 1.089266 2.159795 11 H 3.405188 3.887994 3.412530 2.159795 1.089266 12 H 2.162332 3.429726 3.906255 3.416088 2.160753 13 H 2.178429 3.369594 4.549693 4.832319 4.101632 14 H 3.369605 2.178431 2.752386 4.101617 4.832311 15 S 2.615197 2.615171 3.766590 4.618216 4.618228 16 O 3.850561 3.850532 5.063956 6.017884 6.017901 17 O 3.166909 3.166886 3.916587 4.515873 4.515884 18 H 2.178995 2.859283 4.227146 4.906058 4.547944 19 H 2.859293 2.178994 3.325974 4.547936 4.906060 6 7 8 9 10 6 C 0.000000 7 C 2.561365 0.000000 8 C 3.710080 2.556282 0.000000 9 H 3.906255 4.560493 2.833980 0.000000 10 H 3.412531 5.323452 4.690015 2.487516 0.000000 11 H 2.156994 4.690021 5.323452 4.310437 2.481288 12 H 1.088178 2.833991 4.560502 4.994232 4.310438 13 H 2.752403 1.092777 3.619184 5.477917 5.896629 14 H 4.549696 3.619194 1.092780 2.598054 4.818189 15 S 3.766624 1.939488 1.939426 4.288629 5.579709 16 O 5.063999 2.798006 2.797937 5.463508 6.979027 17 O 3.916618 2.876490 2.876439 4.415501 5.340481 18 H 3.325987 1.101486 2.717970 4.978176 5.987845 19 H 4.227157 2.717971 1.101490 3.566492 5.464548 11 12 13 14 15 11 H 0.000000 12 H 2.487517 0.000000 13 H 4.818209 2.598080 0.000000 14 H 5.896619 5.477924 4.656905 0.000000 15 S 5.579726 4.288681 2.615508 2.615451 0.000000 16 O 6.979051 5.463578 3.294975 3.294896 1.444369 17 O 5.340496 4.415550 3.255821 3.255768 1.448932 18 H 5.464560 3.566514 1.752177 3.783883 2.492226 19 H 5.987848 4.978192 3.783880 1.752175 2.492187 16 17 18 19 16 O 0.000000 17 O 2.468897 0.000000 18 H 2.902312 3.724700 0.000000 19 H 2.902256 3.724669 2.415261 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2526138 0.7295966 0.6748500 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3895594576 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.chk" B after Tr= 0.000214 0.000000 0.000508 Rot= 1.000000 0.000000 0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.614983772334E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-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=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.83D-05 Max=5.25D-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=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=9.71D-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=5.49D-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 0.002936801 -0.000522785 0.009302514 2 6 0.002935696 0.000524591 0.009301755 3 6 0.001439504 0.000728800 -0.003053007 4 6 -0.000930284 -0.001168555 -0.002914379 5 6 -0.000929960 0.001168249 -0.002914913 6 6 0.001440430 -0.000728575 -0.003053430 7 6 0.017338558 0.012459607 0.023182361 8 6 0.017332658 -0.012452319 0.023178174 9 1 -0.000040263 0.000057479 -0.000236387 10 1 0.000057215 0.000074205 -0.000181479 11 1 0.000057242 -0.000074273 -0.000181563 12 1 -0.000040174 -0.000057453 -0.000236456 13 1 0.001784667 0.001195315 0.002932669 14 1 0.001784100 -0.001194653 0.002932323 15 16 -0.031666777 -0.000007160 -0.040940940 16 8 -0.009504333 -0.000001438 -0.001788794 17 8 -0.003376635 -0.000001353 -0.017382742 18 1 -0.000309185 -0.001351364 0.001027294 19 1 -0.000309258 0.001351682 0.001026999 ------------------------------------------------------------------- Cartesian Forces: Max 0.040940940 RMS 0.009679763 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 = 0.000002160 at pt 29 Maximum DWI gradient std dev = 0.001616551 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.66417 # 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 -0.720287 -0.709905 -0.608703 2 6 0 -0.720260 0.709845 -0.608751 3 6 0 -1.824322 1.409589 -0.110480 4 6 0 -2.908552 0.700296 0.416640 5 6 0 -2.908578 -0.700194 0.416696 6 6 0 -1.824376 -1.409568 -0.110374 7 6 0 0.641432 -1.271270 -0.807685 8 6 0 0.641479 1.271160 -0.807762 9 1 0 -1.820695 2.497588 -0.092781 10 1 0 -3.751048 1.241213 0.845818 11 1 0 -3.751092 -1.241045 0.845920 12 1 0 -1.820791 -2.497566 -0.092594 13 1 0 0.745824 -2.320330 -0.516037 14 1 0 0.745888 2.320245 -0.516198 15 16 0 1.645439 -0.000002 0.211040 16 8 0 3.033827 -0.000012 -0.188194 17 8 0 1.379871 0.000056 1.635604 18 1 0 0.994294 -1.217907 -1.851168 19 1 0 0.994336 1.217720 -1.851247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419751 0.000000 3 C 2.441183 1.398881 0.000000 4 C 2.797946 2.416639 1.398752 0.000000 5 C 2.416641 2.797943 2.429960 1.400490 0.000000 6 C 1.398883 2.441182 2.819157 2.429961 1.398753 7 C 1.486271 2.412177 3.708509 4.241277 3.798395 8 C 2.412188 1.486275 2.566231 3.798390 4.241278 9 H 3.430027 2.161760 1.088149 2.161759 3.415972 10 H 3.886902 3.403498 2.157575 1.089304 2.159389 11 H 3.403501 3.886899 3.413650 2.159389 1.089304 12 H 2.161761 3.430026 3.907198 3.415972 2.161759 13 H 2.179802 3.367486 4.547793 4.832032 4.104812 14 H 3.367497 2.179803 2.756788 4.104797 4.832024 15 S 2.602421 2.602397 3.758931 4.612106 4.612117 16 O 3.843716 3.843688 5.059113 6.013995 6.014011 17 O 3.154619 3.154596 3.911834 4.512957 4.512968 18 H 2.177515 2.863481 4.228277 4.904556 4.543527 19 H 2.863491 2.177515 3.318421 4.543520 4.904558 6 7 8 9 10 6 C 0.000000 7 C 2.566238 0.000000 8 C 3.708517 2.542430 0.000000 9 H 3.907198 4.558228 2.842116 0.000000 10 H 3.413651 5.323582 4.693561 2.487109 0.000000 11 H 2.157576 4.693569 5.323581 4.311029 2.482258 12 H 1.088149 2.842129 4.558239 4.995154 4.311029 13 H 2.756805 1.093838 3.604829 5.475262 5.895854 14 H 4.547797 3.604838 1.093841 2.607313 4.820978 15 S 3.758962 1.913622 1.913569 4.283030 5.573655 16 O 5.059155 2.779105 2.779041 5.460173 6.974550 17 O 3.911864 2.851530 2.851484 4.412324 5.337655 18 H 3.318433 1.102822 2.721880 4.982067 5.986591 19 H 4.228288 2.721881 1.102826 3.557339 5.458331 11 12 13 14 15 11 H 0.000000 12 H 2.487109 0.000000 13 H 4.820999 2.607342 0.000000 14 H 5.895844 5.475270 4.640574 0.000000 15 S 5.573670 4.283079 2.592656 2.592607 0.000000 16 O 6.974574 5.460242 3.275106 3.275033 1.444649 17 O 5.337669 4.412372 3.227346 3.227299 1.449106 18 H 5.458343 3.557361 1.749185 3.789771 2.481931 19 H 5.986595 4.982083 3.789768 1.749183 2.481896 16 17 18 19 16 O 0.000000 17 O 2.462074 0.000000 18 H 2.899732 3.713446 0.000000 19 H 2.899679 3.713417 2.435627 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2709338 0.7320858 0.6761033 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7767147909 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.chk" B after Tr= 0.000226 0.000000 0.000551 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.656523866369E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-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=3.38D-03 Max=3.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.15D-04 Max=8.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.59D-05 Max=4.39D-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=5.03D-07 Max=8.49D-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=2.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.07D-09 Max=7.79D-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 0.003326923 -0.000511705 0.009191462 2 6 0.003325677 0.000513616 0.009190563 3 6 0.001296917 0.000791282 -0.002605867 4 6 -0.000738886 -0.000861181 -0.003166859 5 6 -0.000738515 0.000860801 -0.003167426 6 6 0.001297990 -0.000790986 -0.002606251 7 6 0.014348635 0.009358170 0.020685177 8 6 0.014343011 -0.009351198 0.020680726 9 1 -0.000046561 0.000064419 -0.000260060 10 1 0.000024078 0.000055716 -0.000244041 11 1 0.000024112 -0.000055799 -0.000244137 12 1 -0.000046454 -0.000064392 -0.000260124 13 1 0.001534617 0.000982093 0.002797004 14 1 0.001534106 -0.000981473 0.002796675 15 16 -0.026573949 -0.000006715 -0.035913145 16 8 -0.008579580 -0.000001572 -0.002796637 17 8 -0.004019022 -0.000001418 -0.016213504 18 1 -0.000156480 -0.001356014 0.001068396 19 1 -0.000156620 0.001356355 0.001068048 ------------------------------------------------------------------- Cartesian Forces: Max 0.035913145 RMS 0.008439246 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 = 0.000001966 at pt 33 Maximum DWI gradient std dev = 0.001739472 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 = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 3.90838 # 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 -0.717785 -0.710258 -0.602080 2 6 0 -0.717758 0.710200 -0.602129 3 6 0 -1.823418 1.410175 -0.112208 4 6 0 -2.909035 0.699759 0.414249 5 6 0 -2.909060 -0.699657 0.414305 6 6 0 -1.823472 -1.410154 -0.112103 7 6 0 0.650792 -1.265617 -0.793547 8 6 0 0.650836 1.265512 -0.793627 9 1 0 -1.821119 2.498162 -0.095125 10 1 0 -3.750999 1.241609 0.843399 11 1 0 -3.751043 -1.241442 0.843500 12 1 0 -1.821214 -2.498139 -0.094938 13 1 0 0.757872 -2.312879 -0.492490 14 1 0 0.757932 2.312799 -0.492654 15 16 0 1.638904 -0.000004 0.201952 16 8 0 3.029445 -0.000013 -0.190008 17 8 0 1.377514 0.000055 1.627147 18 1 0 0.993514 -1.229747 -1.842420 19 1 0 0.993554 1.229563 -1.842502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420458 0.000000 3 C 2.441032 1.397309 0.000000 4 C 2.796900 2.415539 1.400147 0.000000 5 C 2.415541 2.796897 2.430478 1.399416 0.000000 6 C 1.397310 2.441030 2.820328 2.430478 1.400147 7 C 1.489324 2.411104 3.707533 4.241915 3.801547 8 C 2.411115 1.489326 2.570446 3.801542 4.241915 9 H 3.430496 2.161311 1.088123 2.162701 3.416017 10 H 3.885819 3.401837 2.158047 1.089346 2.159050 11 H 3.401840 3.885816 3.414701 2.159050 1.089346 12 H 2.161312 3.430495 3.908353 3.416018 2.162701 13 H 2.181276 3.365785 4.546295 4.831601 4.107450 14 H 3.365796 2.181277 2.760948 4.107434 4.831592 15 S 2.589384 2.589362 3.751664 4.606353 4.606363 16 O 3.836141 3.836115 5.054203 6.010021 6.010036 17 O 3.140744 3.140723 3.906374 4.509457 4.509468 18 H 2.176431 2.868827 4.230594 4.903615 4.539150 19 H 2.868838 2.176431 3.310872 4.539143 4.903617 6 7 8 9 10 6 C 0.000000 7 C 2.570455 0.000000 8 C 3.707541 2.531128 0.000000 9 H 3.908353 4.556771 2.849191 0.000000 10 H 3.414703 5.323677 4.696443 2.486803 0.000000 11 H 2.158048 4.696451 5.323677 4.311642 2.483051 12 H 1.088123 2.849207 4.556782 4.996301 4.311643 13 H 2.760967 1.094924 3.592634 5.473134 5.894820 14 H 4.546299 3.592641 1.094927 2.616083 4.823167 15 S 3.751693 1.889222 1.889176 4.277949 5.568134 16 O 5.054243 2.761159 2.761103 5.456908 6.970221 17 O 3.906404 2.826625 2.826586 4.408855 5.334545 18 H 3.310884 1.104029 2.728316 4.987234 5.985953 19 H 4.230605 2.728317 1.104032 3.547542 5.452063 11 12 13 14 15 11 H 0.000000 12 H 2.486803 0.000000 13 H 4.823189 2.616114 0.000000 14 H 5.894810 5.473143 4.625677 0.000000 15 S 5.568149 4.277995 2.570575 2.570534 0.000000 16 O 6.970244 5.456974 3.255901 3.255835 1.444727 17 O 5.334559 4.408902 3.197887 3.197846 1.448967 18 H 5.452075 3.547564 1.746715 3.798289 2.471488 19 H 5.985956 4.987250 3.798285 1.746713 2.471458 16 17 18 19 16 O 0.000000 17 O 2.455795 0.000000 18 H 2.896157 3.701049 0.000000 19 H 2.896108 3.701024 2.459310 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2889965 0.7346742 0.6772845 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1633251071 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.chk" B after Tr= 0.000226 0.000000 0.000593 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.692595471090E-01 A.U. after 14 cycles NFock= 13 Conv=0.53D-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=7.96D-04 Max=7.72D-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=3.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=9.22D-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=7.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.16D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.61D-08 Max=2.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.67D-09 Max=7.52D-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 0.003527921 -0.000475868 0.008940557 2 6 0.003526588 0.000477873 0.008939543 3 6 0.001175471 0.000805025 -0.002136388 4 6 -0.000587599 -0.000608318 -0.003377399 5 6 -0.000587172 0.000607863 -0.003377999 6 6 0.001176694 -0.000804665 -0.002136717 7 6 0.011295511 0.006114372 0.017921295 8 6 0.011290419 -0.006108025 0.017916828 9 1 -0.000049846 0.000066629 -0.000277463 10 1 -0.000013116 0.000037239 -0.000310716 11 1 -0.000013076 -0.000037339 -0.000310823 12 1 -0.000049719 -0.000066600 -0.000277519 13 1 0.001247170 0.000756372 0.002617864 14 1 0.001246729 -0.000755813 0.002617560 15 16 -0.021088330 -0.000005954 -0.030414194 16 8 -0.007415349 -0.000001685 -0.003806935 17 8 -0.004558306 -0.000001446 -0.014635698 18 1 -0.000061901 -0.001373940 0.001054291 19 1 -0.000062088 0.001374281 0.001053914 ------------------------------------------------------------------- Cartesian Forces: Max 0.030414194 RMS 0.007124332 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 = 0.000001711 at pt 33 Maximum DWI gradient std dev = 0.001980763 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 = 0.24415 NET REACTION COORDINATE UP TO THIS POINT = 4.15253 # 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 -0.714733 -0.710637 -0.594540 2 6 0 -0.714708 0.710580 -0.594589 3 6 0 -1.822453 1.410859 -0.113838 4 6 0 -2.909501 0.699318 0.411265 5 6 0 -2.909525 -0.699216 0.411319 6 6 0 -1.822505 -1.410837 -0.113733 7 6 0 0.659244 -1.261708 -0.779286 8 6 0 0.659283 1.261608 -0.779371 9 1 0 -1.821641 2.498843 -0.098021 10 1 0 -3.751346 1.241894 0.839843 11 1 0 -3.751389 -1.241728 0.839942 12 1 0 -1.821735 -2.498820 -0.097835 13 1 0 0.769023 -2.306459 -0.466709 14 1 0 0.769078 2.306385 -0.466876 15 16 0 1.632986 -0.000006 0.193032 16 8 0 3.025088 -0.000014 -0.192795 17 8 0 1.374430 0.000055 1.618294 18 1 0 0.993262 -1.243950 -1.832493 19 1 0 0.993300 1.243769 -1.832579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421217 0.000000 3 C 2.441078 1.395926 0.000000 4 C 2.795822 2.414329 1.401320 0.000000 5 C 2.414332 2.795818 2.431035 1.398533 0.000000 6 C 1.395928 2.441076 2.821696 2.431036 1.401320 7 C 1.491852 2.410762 3.707324 4.242519 3.803952 8 C 2.410774 1.491853 2.573757 3.803945 4.242519 9 H 3.431112 2.160963 1.088099 2.163585 3.416211 10 H 3.884694 3.400156 2.158399 1.089391 2.158750 11 H 3.400159 3.884691 3.415656 2.158749 1.089391 12 H 2.160965 3.431111 3.909712 3.416212 2.163585 13 H 2.182778 3.364571 4.545186 4.830845 4.109243 14 H 3.364582 2.182779 2.764532 4.109226 4.830837 15 S 2.576248 2.576228 3.744966 4.601181 4.601191 16 O 3.827877 3.827852 5.049302 6.006105 6.006120 17 O 3.125111 3.125091 3.900091 4.505325 4.505335 18 H 2.175821 2.875718 4.234387 4.903294 4.534664 19 H 2.875730 2.175822 3.303098 4.534657 4.903297 6 7 8 9 10 6 C 0.000000 7 C 2.573767 0.000000 8 C 3.707332 2.523315 0.000000 9 H 3.909712 4.556385 2.854815 0.000000 10 H 3.415658 5.323805 4.698499 2.486619 0.000000 11 H 2.158400 4.698509 5.323805 4.312258 2.483621 12 H 1.088099 2.854834 4.556397 4.997663 4.312259 13 H 2.764552 1.096021 3.583420 5.471599 5.893354 14 H 4.545190 3.583427 1.096023 2.623913 4.824406 15 S 3.744993 1.866941 1.866905 4.273570 5.563427 16 O 5.049340 2.744643 2.744593 5.453810 6.966257 17 O 3.900119 2.802129 2.802097 4.405059 5.331204 18 H 3.303109 1.105047 2.738326 4.994053 5.985992 19 H 4.234398 2.738327 1.105049 3.536636 5.445504 11 12 13 14 15 11 H 0.000000 12 H 2.486619 0.000000 13 H 4.824429 2.623946 0.000000 14 H 5.893344 5.471608 4.612844 0.000000 15 S 5.563440 4.273614 2.549788 2.549755 0.000000 16 O 6.966279 5.453874 3.237986 3.237927 1.444579 17 O 5.331217 4.405104 3.167611 3.167577 1.448524 18 H 5.445515 3.536657 1.744872 3.810518 2.461585 19 H 5.985996 4.994070 3.810515 1.744870 2.461560 16 17 18 19 16 O 0.000000 17 O 2.450452 0.000000 18 H 2.892111 3.687922 0.000000 19 H 2.892067 3.687901 2.487719 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3064078 0.7373407 0.6783456 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5399840892 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.chk" B after Tr= 0.000207 0.000000 0.000632 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.723122037874E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-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=7.79D-04 Max=7.21D-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=3.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.57D-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=4.31D-07 Max=5.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=1.09D-07 Max=1.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.47D-08 Max=2.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.29D-09 Max=7.19D-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 0.003533893 -0.000425257 0.008525096 2 6 0.003532539 0.000427316 0.008524021 3 6 0.001061703 0.000769796 -0.001653774 4 6 -0.000498578 -0.000410595 -0.003532578 5 6 -0.000498096 0.000410063 -0.003533200 6 6 0.001063056 -0.000769375 -0.001654027 7 6 0.008337643 0.002974213 0.015041519 8 6 0.008333339 -0.002968794 0.015037335 9 1 -0.000050276 0.000063904 -0.000284096 10 1 -0.000054165 0.000020014 -0.000378406 11 1 -0.000054117 -0.000020131 -0.000378524 12 1 -0.000050127 -0.000063875 -0.000284141 13 1 0.000936828 0.000534983 0.002394826 14 1 0.000936471 -0.000534505 0.002394551 15 16 -0.015499746 -0.000004884 -0.024746413 16 8 -0.006055026 -0.000001767 -0.004762087 17 8 -0.004925830 -0.000001422 -0.012699940 18 1 -0.000024653 -0.001392428 0.000995107 19 1 -0.000024858 0.001392742 0.000994730 ------------------------------------------------------------------- Cartesian Forces: Max 0.024746413 RMS 0.005821930 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 = 0.000001354 at pt 33 Maximum DWI gradient std dev = 0.002352842 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 = 0.24403 NET REACTION COORDINATE UP TO THIS POINT = 4.39657 # 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 -0.711144 -0.711034 -0.585977 2 6 0 -0.711120 0.710979 -0.586028 3 6 0 -1.821413 1.411624 -0.115300 4 6 0 -2.910015 0.698963 0.407540 5 6 0 -2.910039 -0.698861 0.407594 6 6 0 -1.821464 -1.411602 -0.115195 7 6 0 0.666488 -1.260058 -0.765063 8 6 0 0.666524 1.259963 -0.765151 9 1 0 -1.822260 2.499610 -0.101497 10 1 0 -3.752295 1.242041 0.834738 11 1 0 -3.752338 -1.241877 0.834836 12 1 0 -1.822353 -2.499587 -0.101311 13 1 0 0.778616 -2.301449 -0.438603 14 1 0 0.778668 2.301380 -0.438773 15 16 0 1.627991 -0.000008 0.184463 16 8 0 3.020947 -0.000015 -0.196852 17 8 0 1.370522 0.000053 1.609235 18 1 0 0.993118 -1.261206 -1.821526 19 1 0 0.993154 1.261028 -1.821616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422013 0.000000 3 C 2.441293 1.394718 0.000000 4 C 2.794673 2.412977 1.402249 0.000000 5 C 2.412980 2.794670 2.431599 1.397824 0.000000 6 C 1.394719 2.441291 2.823227 2.431600 1.402250 7 C 1.493777 2.411400 3.708063 4.243128 3.805472 8 C 2.411411 1.493778 2.575876 3.805464 4.243127 9 H 3.431842 2.160695 1.088074 2.164408 3.416527 10 H 3.883495 3.398433 2.158619 1.089435 2.158460 11 H 3.398435 3.883491 3.416474 2.158459 1.089435 12 H 2.160696 3.431840 3.911237 3.416528 2.164408 13 H 2.184153 3.363893 4.544402 4.829537 4.109807 14 H 3.363903 2.184154 2.767078 4.109789 4.829528 15 S 2.563336 2.563318 3.739111 4.596936 4.596945 16 O 3.819093 3.819070 5.044584 6.002514 6.002528 17 O 3.107721 3.107704 3.892943 4.500616 4.500625 18 H 2.175725 2.884510 4.239907 4.903615 4.529883 19 H 2.884521 2.175726 3.294841 4.529876 4.903617 6 7 8 9 10 6 C 0.000000 7 C 2.575888 0.000000 8 C 3.708071 2.520022 0.000000 9 H 3.911237 4.557335 2.858532 0.000000 10 H 3.416476 5.324050 4.699567 2.486574 0.000000 11 H 2.158620 4.699578 5.324049 4.312846 2.483918 12 H 1.088074 2.858553 4.557347 4.999198 4.312847 13 H 2.767099 1.097107 3.578108 5.470683 5.891254 14 H 4.544406 3.578113 1.097108 2.630186 4.824278 15 S 3.739136 1.847651 1.847623 4.270140 5.559948 16 O 5.044620 2.730210 2.730168 5.451044 6.963023 17 O 3.892969 2.778639 2.778613 4.400937 5.327817 18 H 3.294853 1.105804 2.752977 5.002858 5.986729 19 H 4.239917 2.752979 1.105806 3.524124 5.438369 11 12 13 14 15 11 H 0.000000 12 H 2.486574 0.000000 13 H 4.824301 2.630221 0.000000 14 H 5.891244 5.470692 4.602829 0.000000 15 S 5.559961 4.270180 2.531063 2.531038 0.000000 16 O 6.963044 5.451104 3.222280 3.222229 1.444205 17 O 5.327830 4.400979 3.137021 3.136993 1.447848 18 H 5.438380 3.524145 1.743730 3.827533 2.453095 19 H 5.986732 5.002875 3.827531 1.743729 2.453076 16 17 18 19 16 O 0.000000 17 O 2.446600 0.000000 18 H 2.888297 3.674687 0.000000 19 H 2.888258 3.674670 2.522234 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3225861 0.7400234 0.6792140 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8917822486 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.chk" B after Tr= 0.000160 0.000000 0.000660 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748451038797E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-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=3.21D-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=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.08D-06 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.08D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=1.04D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.36D-08 Max=3.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.96D-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 0.003347901 -0.000365254 0.007931653 2 6 0.003346619 0.000367302 0.007930594 3 6 0.000938721 0.000688732 -0.001175748 4 6 -0.000494977 -0.000265418 -0.003619095 5 6 -0.000494452 0.000264818 -0.003619717 6 6 0.000940158 -0.000688272 -0.001175910 7 6 0.005689496 0.000269968 0.012264800 8 6 0.005686174 -0.000265688 0.012261185 9 1 -0.000047829 0.000056405 -0.000274688 10 1 -0.000097619 0.000005496 -0.000441749 11 1 -0.000097566 -0.000005629 -0.000441873 12 1 -0.000047660 -0.000056373 -0.000274721 13 1 0.000629634 0.000340905 0.002133327 14 1 0.000629369 -0.000340516 0.002133085 15 16 -0.010230506 -0.000003596 -0.019327449 16 8 -0.004593889 -0.000001800 -0.005579281 17 8 -0.005033303 -0.000001339 -0.010536508 18 1 -0.000035040 -0.001391251 0.000906223 19 1 -0.000035232 0.001391509 0.000905873 ------------------------------------------------------------------- Cartesian Forces: Max 0.019327449 RMS 0.004644201 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 = 0.000000900 at pt 33 Maximum DWI gradient std dev = 0.002845853 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 = 0.24388 NET REACTION COORDINATE UP TO THIS POINT = 4.64045 # 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 -0.707132 -0.711433 -0.576454 2 6 0 -0.707110 0.711381 -0.576506 3 6 0 -1.820326 1.412429 -0.116486 4 6 0 -2.910699 0.698683 0.402965 5 6 0 -2.910723 -0.698583 0.403018 6 6 0 -1.820375 -1.412406 -0.116382 7 6 0 0.672237 -1.260996 -0.751128 8 6 0 0.672269 1.260906 -0.751221 9 1 0 -1.822957 2.500417 -0.105416 10 1 0 -3.754106 1.242038 0.827686 11 1 0 -3.754148 -1.241876 0.827783 12 1 0 -1.823047 -2.500393 -0.105230 13 1 0 0.785914 -2.298133 -0.408579 14 1 0 0.785963 2.298070 -0.408753 15 16 0 1.624259 -0.000009 0.176494 16 8 0 3.017298 -0.000017 -0.202437 17 8 0 1.365846 0.000052 1.600320 18 1 0 0.992580 -1.281807 -1.809771 19 1 0 0.992613 1.281633 -1.809866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422813 0.000000 3 C 2.441630 1.393677 0.000000 4 C 2.793456 2.411499 1.402917 0.000000 5 C 2.411502 2.793452 2.432122 1.397266 0.000000 6 C 1.393679 2.441627 2.824835 2.432124 1.402918 7 C 1.495056 2.413164 3.709830 4.243784 3.806043 8 C 2.413174 1.495055 2.576602 3.806035 4.243783 9 H 3.432626 2.160484 1.088048 2.165150 3.416919 10 H 3.882230 3.396695 2.158703 1.089476 2.158159 11 H 3.396698 3.882226 3.417110 2.158158 1.089476 12 H 2.160486 3.432624 3.912839 3.416920 2.165150 13 H 2.185175 3.363703 4.543795 4.827470 4.108817 14 H 3.363712 2.185175 2.768126 4.108799 4.827461 15 S 2.551165 2.551151 3.734433 4.594052 4.594059 16 O 3.810169 3.810149 5.040337 5.999654 5.999667 17 O 3.088980 3.088966 3.885090 4.495619 4.495627 18 H 2.176102 2.895287 4.247183 4.904501 4.524639 19 H 2.895298 2.176103 3.285920 4.524632 4.904502 6 7 8 9 10 6 C 0.000000 7 C 2.576615 0.000000 8 C 3.709837 2.521901 0.000000 9 H 3.912839 4.559733 2.860001 0.000000 10 H 3.417112 5.324505 4.699585 2.486671 0.000000 11 H 2.158704 4.699597 5.324503 4.313364 2.483914 12 H 1.088047 2.860023 4.559745 5.000810 4.313365 13 H 2.768147 1.098142 3.577300 5.470302 5.888374 14 H 4.543799 3.577304 1.098144 2.634278 4.822469 15 S 3.734454 1.832189 1.832170 4.267892 5.558197 16 O 5.040370 2.718537 2.718502 5.448822 6.961018 17 O 3.885114 2.756927 2.756909 4.396570 5.324792 18 H 3.285931 1.106245 2.772817 5.013711 5.988072 19 H 4.247192 2.772820 1.106246 3.509704 5.430432 11 12 13 14 15 11 H 0.000000 12 H 2.486671 0.000000 13 H 4.822493 2.634313 0.000000 14 H 5.888365 5.470311 4.596203 0.000000 15 S 5.558208 4.267928 2.515255 2.515238 0.000000 16 O 6.961038 5.448878 3.209815 3.209770 1.443657 17 O 5.324804 4.396609 3.107033 3.107012 1.447086 18 H 5.430443 3.509725 1.743264 3.849813 2.446891 19 H 5.988074 5.013726 3.849813 1.743263 2.446877 16 17 18 19 16 O 0.000000 17 O 2.444837 0.000000 18 H 2.885480 3.662133 0.000000 19 H 2.885447 3.662120 2.563440 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3368880 0.7426021 0.6798009 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2000780552 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.chk" B after Tr= 0.000083 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769346066301E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-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=7.53D-04 Max=6.64D-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=9.77D-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=6.25D-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=3.67D-09 Max=6.46D-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 0.002996480 -0.000299520 0.007179663 2 6 0.002995350 0.000301478 0.007178725 3 6 0.000790671 0.000572111 -0.000731054 4 6 -0.000590727 -0.000166313 -0.003630373 5 6 -0.000590190 0.000165655 -0.003630954 6 6 0.000792109 -0.000571636 -0.000731111 7 6 0.003571336 -0.001665207 0.009838143 8 6 0.003569035 0.001668331 0.009835281 9 1 -0.000042571 0.000045268 -0.000245351 10 1 -0.000140024 -0.000004978 -0.000493359 11 1 -0.000139965 0.000004837 -0.000493481 12 1 -0.000042389 -0.000045239 -0.000245369 13 1 0.000362164 0.000196849 0.001849629 14 1 0.000361991 -0.000196543 0.001849419 15 16 -0.005764290 -0.000002308 -0.014610129 16 8 -0.003187800 -0.000001769 -0.006163201 17 8 -0.004795909 -0.000001196 -0.008369143 18 1 -0.000072560 -0.001347763 0.000806484 19 1 -0.000072711 0.001347946 0.000806182 ------------------------------------------------------------------- Cartesian Forces: Max 0.014610129 RMS 0.003690976 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 = 0.000000439 at pt 33 Maximum DWI gradient std dev = 0.003453441 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 = 0.24379 NET REACTION COORDINATE UP TO THIS POINT = 4.88423 # 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 -0.702936 -0.711808 -0.566248 2 6 0 -0.702915 0.711759 -0.566301 3 6 0 -1.819271 1.413205 -0.117285 4 6 0 -2.911739 0.698467 0.397511 5 6 0 -2.911762 -0.698368 0.397563 6 6 0 -1.819318 -1.413182 -0.117180 7 6 0 0.676406 -1.264330 -0.737703 8 6 0 0.676435 1.264244 -0.737799 9 1 0 -1.823683 2.501188 -0.109406 10 1 0 -3.757024 1.241903 0.818472 11 1 0 -3.757065 -1.241743 0.818566 12 1 0 -1.823769 -2.501164 -0.109221 13 1 0 0.790519 -2.296449 -0.377556 14 1 0 0.790566 2.296390 -0.377732 15 16 0 1.622004 -0.000010 0.169336 16 8 0 3.014400 -0.000019 -0.209632 17 8 0 1.360725 0.000051 1.591962 18 1 0 0.991251 -1.305257 -1.797540 19 1 0 0.991282 1.305086 -1.797640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423567 0.000000 3 C 2.442018 1.392801 0.000000 4 C 2.792224 2.409982 1.403335 0.000000 5 C 2.409984 2.792220 2.432559 1.396835 0.000000 6 C 1.392802 2.442016 2.826388 2.432561 1.403336 7 C 1.495748 2.415954 3.712482 4.244534 3.805797 8 C 2.415962 1.495747 2.576001 3.805788 4.244531 9 H 3.433383 2.160307 1.088020 2.165787 3.417322 10 H 3.880965 3.395030 2.158673 1.089512 2.157842 11 H 3.395032 3.880960 3.417544 2.157841 1.089512 12 H 2.160309 3.433381 3.914380 3.417322 2.165787 13 H 2.185657 3.363820 4.543158 4.824620 4.106282 14 H 3.363828 2.185657 2.767507 4.106266 4.824612 15 S 2.540292 2.540280 3.731180 4.592903 4.592910 16 O 3.801632 3.801615 5.036875 5.997969 5.997980 17 O 3.069741 3.069729 3.876972 4.490929 4.490937 18 H 2.176817 2.907663 4.255858 4.905761 4.518882 19 H 2.907672 2.176818 3.276353 4.518876 4.905761 6 7 8 9 10 6 C 0.000000 7 C 2.576014 0.000000 8 C 3.712488 2.528574 0.000000 9 H 3.914380 4.563368 2.859283 0.000000 10 H 3.417547 5.325240 4.698727 2.486878 0.000000 11 H 2.158674 4.698739 5.325238 4.313772 2.483646 12 H 1.088020 2.859305 4.563379 5.002351 4.313773 13 H 2.767527 1.099089 3.580687 5.470217 5.884774 14 H 4.543160 3.580689 1.099090 2.635951 4.819068 15 S 3.731199 1.820818 1.820805 4.266901 5.558567 16 O 5.036905 2.709900 2.709871 5.447304 6.960715 17 O 3.876993 2.737570 2.737558 4.392129 5.322766 18 H 3.276363 1.106371 2.797230 5.026198 5.989796 19 H 4.255866 2.797233 1.106372 3.493539 5.421664 11 12 13 14 15 11 H 0.000000 12 H 2.486878 0.000000 13 H 4.819090 2.635985 0.000000 14 H 5.884765 5.470225 4.592838 0.000000 15 S 5.558577 4.266933 2.502816 2.502803 0.000000 16 O 6.960733 5.447356 3.201161 3.201123 1.443047 17 O 5.322778 4.392164 3.078644 3.078628 1.446420 18 H 5.421674 3.493558 1.743304 3.876595 2.443383 19 H 5.989796 5.026212 3.876596 1.743303 2.443374 16 17 18 19 16 O 0.000000 17 O 2.445482 0.000000 18 H 2.884135 3.650900 0.000000 19 H 2.884107 3.650891 2.610343 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3489902 0.7449201 0.6800341 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4507458410 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.chk" B after Tr= -0.000016 0.000000 0.000655 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786750990931E-01 A.U. after 13 cycles NFock= 12 Conv=0.98D-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=4.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.55D-06 Max=9.18D-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=6.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.88D-08 Max=1.63D-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=6.12D-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 0.002537199 -0.000233690 0.006333854 2 6 0.002536294 0.000235477 0.006333116 3 6 0.000611032 0.000438240 -0.000351693 4 6 -0.000775685 -0.000103157 -0.003574493 5 6 -0.000775165 0.000102468 -0.003574974 6 6 0.000612379 -0.000437796 -0.000351666 7 6 0.002091234 -0.002684508 0.007919706 8 6 0.002089824 0.002686661 0.007917617 9 1 -0.000035312 0.000032857 -0.000197239 10 1 -0.000176672 -0.000010912 -0.000526723 11 1 -0.000176614 0.000010770 -0.000526830 12 1 -0.000035128 -0.000032830 -0.000197243 13 1 0.000166122 0.000111743 0.001568714 14 1 0.000166025 -0.000111503 0.001568539 15 16 -0.002426061 -0.000001250 -0.010876509 16 8 -0.002003341 -0.000001669 -0.006450125 17 8 -0.004181977 -0.000001013 -0.006437189 18 1 -0.000112026 -0.001249907 0.000711693 19 1 -0.000112128 0.001250018 0.000711444 ------------------------------------------------------------------- Cartesian Forces: Max 0.010876509 RMS 0.002986915 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 = 0.000000108 at pt 32 Maximum DWI gradient std dev = 0.004201543 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 = 0.24385 NET REACTION COORDINATE UP TO THIS POINT = 5.12808 # 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 -0.698833 -0.712138 -0.555703 2 6 0 -0.698814 0.712092 -0.555757 3 6 0 -1.818368 1.413889 -0.117629 4 6 0 -2.913355 0.698299 0.391204 5 6 0 -2.913377 -0.698200 0.391256 6 6 0 -1.818413 -1.413865 -0.117524 7 6 0 0.679216 -1.269342 -0.724797 8 6 0 0.679243 1.269259 -0.724896 9 1 0 -1.824382 2.501855 -0.112961 10 1 0 -3.761209 1.241685 0.807107 11 1 0 -3.761249 -1.241528 0.807199 12 1 0 -1.824464 -2.501831 -0.112776 13 1 0 0.792694 -2.295911 -0.346486 14 1 0 0.792739 2.295857 -0.346666 15 16 0 1.621188 -0.000010 0.163040 16 8 0 3.012351 -0.000021 -0.218325 17 8 0 1.355725 0.000050 1.584425 18 1 0 0.989016 -1.330399 -1.785034 19 1 0 0.989046 1.330229 -1.785138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424230 0.000000 3 C 2.442388 1.392076 0.000000 4 C 2.791070 2.408551 1.403559 0.000000 5 C 2.408553 2.791065 2.432885 1.396499 0.000000 6 C 1.392078 2.442385 2.827754 2.432887 1.403560 7 C 1.496024 2.419426 3.715684 4.245425 3.805062 8 C 2.419432 1.496023 2.574442 3.805054 4.245422 9 H 3.434040 2.160144 1.087993 2.166301 3.417674 10 H 3.879797 3.393543 2.158570 1.089542 2.157523 11 H 3.393545 3.879792 3.417797 2.157523 1.089542 12 H 2.160146 3.434038 3.915727 3.417675 2.166301 13 H 2.185581 3.363997 4.542316 4.821232 4.102670 14 H 3.364003 2.185581 2.765539 4.102655 4.821224 15 S 2.531051 2.531042 3.729402 4.593667 4.593673 16 O 3.793919 3.793905 5.034394 5.997763 5.997774 17 O 3.050995 3.050986 3.869212 4.487357 4.487364 18 H 2.177691 2.920901 4.265298 4.907151 4.512714 19 H 2.920909 2.177692 3.266368 4.512708 4.907150 6 7 8 9 10 6 C 0.000000 7 C 2.574454 0.000000 8 C 3.715688 2.538601 0.000000 9 H 3.915727 4.567742 2.856903 0.000000 10 H 3.417799 5.326290 4.697384 2.487138 0.000000 11 H 2.158570 4.697394 5.326287 4.314055 2.483213 12 H 1.087993 2.856924 4.567752 5.003686 4.314055 13 H 2.765557 1.099928 3.586991 5.470117 5.880765 14 H 4.542319 3.586992 1.099928 2.635598 4.814657 15 S 3.729418 1.812945 1.812936 4.267020 5.561190 16 O 5.034421 2.703925 2.703900 5.446510 6.962361 17 O 3.869230 2.720575 2.720567 4.387851 5.322490 18 H 3.266376 1.106259 2.824548 5.039564 5.991616 19 H 4.265303 2.824551 1.106259 3.476242 5.412255 11 12 13 14 15 11 H 0.000000 12 H 2.487137 0.000000 13 H 4.814677 2.635629 0.000000 14 H 5.880757 5.470125 4.591768 0.000000 15 S 5.561199 4.267048 2.493427 2.493418 0.000000 16 O 6.962377 5.446556 3.195999 3.195967 1.442488 17 O 5.322501 4.387882 3.052353 3.052343 1.445962 18 H 5.412263 3.476259 1.743611 3.906041 2.442247 19 H 5.991615 5.039575 3.906043 1.743610 2.442241 16 17 18 19 16 O 0.000000 17 O 2.448329 0.000000 18 H 2.884158 3.641130 0.000000 19 H 2.884135 3.641125 2.660628 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3591720 0.7468449 0.6798855 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6419113711 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.chk" B after Tr= -0.000113 0.000000 0.000627 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.801461029752E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-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=6.64D-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=2.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.37D-09 Max=5.83D-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 0.002040395 -0.000175332 0.005480984 2 6 0.002039709 0.000176902 0.005480459 3 6 0.000407050 0.000306967 -0.000057580 4 6 -0.001013387 -0.000064778 -0.003472469 5 6 -0.001012921 0.000064084 -0.003472841 6 6 0.000408233 -0.000306582 -0.000057488 7 6 0.001177218 -0.002927258 0.006493704 8 6 0.001176450 0.002928751 0.006492261 9 1 -0.000027918 0.000021650 -0.000137955 10 1 -0.000204091 -0.000013030 -0.000540072 11 1 -0.000204034 0.000012893 -0.000540158 12 1 -0.000027746 -0.000021627 -0.000137946 13 1 0.000048371 0.000075104 0.001311471 14 1 0.000048332 -0.000074910 0.001311332 15 16 -0.000209461 -0.000000555 -0.008102294 16 8 -0.001130078 -0.000001532 -0.006447360 17 8 -0.003242368 -0.000000807 -0.004861041 18 1 -0.000136848 -0.001105600 0.000628594 19 1 -0.000136905 0.001105659 0.000628394 ------------------------------------------------------------------- Cartesian Forces: Max 0.008102294 RMS 0.002476266 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 = 0.000000053 at pt 73 Maximum DWI gradient std dev = 0.005022885 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 = 0.24399 NET REACTION COORDINATE UP TO THIS POINT = 5.37207 # 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 -0.695051 -0.712415 -0.545066 2 6 0 -0.695033 0.712372 -0.545121 3 6 0 -1.817745 1.414436 -0.117513 4 6 0 -2.915764 0.698162 0.384050 5 6 0 -2.915785 -0.698065 0.384101 6 6 0 -1.817787 -1.414412 -0.117408 7 6 0 0.681036 -1.275157 -0.712247 8 6 0 0.681063 1.275076 -0.712349 9 1 0 -1.825036 2.502380 -0.115622 10 1 0 -3.766749 1.241444 0.793706 11 1 0 -3.766788 -1.241291 0.793796 12 1 0 -1.825114 -2.502355 -0.115436 13 1 0 0.793151 -2.295881 -0.315990 14 1 0 0.793196 2.295831 -0.316173 15 16 0 1.621609 -0.000011 0.157530 16 8 0 3.011076 -0.000023 -0.228325 17 8 0 1.351534 0.000049 1.577792 18 1 0 0.986011 -1.355945 -1.772304 19 1 0 0.986039 1.355776 -1.772412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424786 0.000000 3 C 2.442691 1.391483 0.000000 4 C 2.790081 2.407324 1.403660 0.000000 5 C 2.407326 2.790076 2.433099 1.396227 0.000000 6 C 1.391484 2.442688 2.828848 2.433101 1.403661 7 C 1.496076 2.423173 3.719076 4.246508 3.804227 8 C 2.423178 1.496075 2.572409 3.804219 4.246505 9 H 3.434559 2.159978 1.087970 2.166694 3.417939 10 H 3.878815 3.392317 2.158441 1.089564 2.157223 11 H 3.392319 3.878811 3.417914 2.157222 1.089564 12 H 2.159980 3.434557 3.916799 3.417940 2.166694 13 H 2.185083 3.364042 4.541214 4.817717 4.098701 14 H 3.364047 2.185082 2.762849 4.098688 4.817711 15 S 2.523504 2.523496 3.729002 4.596358 4.596363 16 O 3.787242 3.787229 5.032940 5.999158 5.999167 17 O 3.033585 3.033578 3.862496 4.485779 4.485785 18 H 2.178580 2.934249 4.274855 4.908469 4.506318 19 H 2.934255 2.178581 3.256276 4.506313 4.908466 6 7 8 9 10 6 C 0.000000 7 C 2.572420 0.000000 8 C 3.719079 2.550233 0.000000 9 H 3.916799 4.572324 2.853575 0.000000 10 H 3.417916 5.327661 4.695994 2.487386 0.000000 11 H 2.158441 4.696004 5.327659 4.314222 2.482735 12 H 1.087970 2.853593 4.572332 5.004735 4.314223 13 H 2.762865 1.100667 3.594635 5.469768 5.876801 14 H 4.541215 3.594636 1.100667 2.634012 4.810059 15 S 3.729016 1.807536 1.807529 4.268013 5.565998 16 O 5.032963 2.699857 2.699837 5.446347 6.965967 17 O 3.862511 2.705548 2.705544 4.384051 5.324723 18 H 3.256283 1.106009 2.852853 5.053044 5.993293 19 H 4.274859 2.852855 1.106010 3.458583 5.402502 11 12 13 14 15 11 H 0.000000 12 H 2.487385 0.000000 13 H 4.810076 2.634040 0.000000 14 H 5.876794 5.469774 4.591712 0.000000 15 S 5.566006 4.268037 2.486279 2.486272 0.000000 16 O 6.965982 5.446388 3.193405 3.193377 1.442048 17 O 5.324733 4.384078 3.028117 3.028112 1.445712 18 H 5.402509 3.458597 1.743997 3.936110 2.442703 19 H 5.993291 5.053051 3.936111 1.743996 2.442700 16 17 18 19 16 O 0.000000 17 O 2.452781 0.000000 18 H 2.885010 3.632556 0.000000 19 H 2.884991 3.632554 2.711721 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3680880 0.7482927 0.6793591 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7807853717 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.chk" B after Tr= -0.000194 0.000000 0.000596 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.814006847318E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-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=6.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.63D-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=5.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001562256 -0.000129495 0.004692146 2 6 0.001561778 0.000130827 0.004691823 3 6 0.000194549 0.000192270 0.000148764 4 6 -0.001257286 -0.000041821 -0.003346573 5 6 -0.001256888 0.000041151 -0.003346818 6 6 0.000195533 -0.000191953 0.000148889 7 6 0.000653742 -0.002689300 0.005432009 8 6 0.000653377 0.002690391 0.005431050 9 1 -0.000022622 0.000012892 -0.000078263 10 1 -0.000221390 -0.000012785 -0.000536799 11 1 -0.000221337 0.000012658 -0.000536860 12 1 -0.000022468 -0.000012874 -0.000078243 13 1 -0.000008594 0.000067041 0.001086117 14 1 -0.000008601 -0.000066879 0.001086010 15 16 0.001128162 -0.000000191 -0.006069105 16 8 -0.000556119 -0.000001361 -0.006220636 17 8 -0.002084844 -0.000000601 -0.003615141 18 1 -0.000144611 -0.000936475 0.000555893 19 1 -0.000144636 0.000936504 0.000555737 ------------------------------------------------------------------- Cartesian Forces: Max 0.006220636 RMS 0.002090195 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 = 0.000000101 at pt 70 Maximum DWI gradient std dev = 0.005775927 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 = 0.24406 NET REACTION COORDINATE UP TO THIS POINT = 5.61614 # 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 -0.691746 -0.712642 -0.534459 2 6 0 -0.691729 0.712602 -0.534515 3 6 0 -1.817524 1.414829 -0.116979 4 6 0 -2.919139 0.698044 0.376023 5 6 0 -2.919159 -0.697949 0.376073 6 6 0 -1.817564 -1.414804 -0.116874 7 6 0 0.682185 -1.281058 -0.699898 8 6 0 0.682210 1.280980 -0.700001 9 1 0 -1.825687 2.502754 -0.117105 10 1 0 -3.773679 1.241228 0.778387 11 1 0 -3.773715 -1.241078 0.778477 12 1 0 -1.825762 -2.502729 -0.116919 13 1 0 0.792619 -2.295844 -0.286471 14 1 0 0.792664 2.295798 -0.286658 15 16 0 1.623029 -0.000011 0.152714 16 8 0 3.010414 -0.000026 -0.239435 17 8 0 1.348877 0.000048 1.572095 18 1 0 0.982441 -1.380785 -1.759376 19 1 0 0.982469 1.380616 -1.759488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425244 0.000000 3 C 2.442908 1.390998 0.000000 4 C 2.789318 2.406377 1.403705 0.000000 5 C 2.406378 2.789314 2.433215 1.395993 0.000000 6 C 1.390998 2.442905 2.829633 2.433217 1.403706 7 C 1.496045 2.426864 3.722385 4.247821 3.803605 8 C 2.426868 1.496044 2.570311 3.803598 4.247818 9 H 3.434935 2.159801 1.087956 2.166977 3.418100 10 H 3.878077 3.391397 2.158323 1.089579 2.156957 11 H 3.391398 3.878073 3.417948 2.156957 1.089579 12 H 2.159802 3.434933 3.917567 3.418101 2.166977 13 H 2.184345 3.363861 4.539897 4.814500 4.095062 14 H 3.363865 2.184345 2.760068 4.095051 4.814495 15 S 2.517584 2.517579 3.729867 4.600917 4.600922 16 O 3.781646 3.781636 5.032474 6.002140 6.002148 17 O 3.018218 3.018213 3.857548 4.487065 4.487071 18 H 2.179390 2.947100 4.284009 4.909561 4.499878 19 H 2.947104 2.179390 3.246377 4.499873 4.909558 6 7 8 9 10 6 C 0.000000 7 C 2.570321 0.000000 8 C 3.722387 2.562039 0.000000 9 H 3.917567 4.576714 2.849921 0.000000 10 H 3.417950 5.329350 4.694908 2.487574 0.000000 11 H 2.158324 4.694916 5.329348 4.314297 2.482306 12 H 1.087955 2.849936 4.576720 5.005483 4.314298 13 H 2.760081 1.101320 3.602342 5.469073 5.873319 14 H 4.539899 3.602343 1.101321 2.631985 4.806030 15 S 3.729879 1.803668 1.803663 4.269693 5.572844 16 O 5.032493 2.696984 2.696967 5.446719 6.971412 17 O 3.857560 2.692148 2.692147 4.381187 5.330204 18 H 3.246383 1.105710 2.880522 5.066016 5.994653 19 H 4.284010 2.880523 1.105710 3.441273 5.392697 11 12 13 14 15 11 H 0.000000 12 H 2.487573 0.000000 13 H 4.806044 2.632008 0.000000 14 H 5.873314 5.469078 4.591641 0.000000 15 S 5.572851 4.269714 2.480587 2.480583 0.000000 16 O 6.971425 5.446754 3.192429 3.192405 1.441741 17 O 5.330214 4.381209 3.005796 3.005795 1.445615 18 H 5.392702 3.441283 1.744366 3.965120 2.443968 19 H 5.994650 5.066020 3.965120 1.744366 2.443965 16 17 18 19 16 O 0.000000 17 O 2.458118 0.000000 18 H 2.886068 3.624869 0.000000 19 H 2.886051 3.624868 2.761401 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3763409 0.7492094 0.6784662 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8753287971 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.chk" B after Tr= -0.000257 0.000000 0.000565 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.824758844234E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-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=7.43D-06 Max=8.78D-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=5.36D-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 0.001136283 -0.000096193 0.004007971 2 6 0.001135964 0.000097305 0.004007795 3 6 -0.000010087 0.000101036 0.000275565 4 6 -0.001467973 -0.000027714 -0.003211925 5 6 -0.001467643 0.000027088 -0.003212051 6 6 -0.000009302 -0.000100796 0.000275705 7 6 0.000352955 -0.002243485 0.004606231 8 6 0.000352819 0.002244333 0.004605617 9 1 -0.000020975 0.000006570 -0.000027597 10 1 -0.000229506 -0.000011610 -0.000522626 11 1 -0.000229458 0.000011500 -0.000522660 12 1 -0.000020846 -0.000006554 -0.000027577 13 1 -0.000029595 0.000069556 0.000892570 14 1 -0.000029587 -0.000069420 0.000892499 15 16 0.001869018 -0.000000037 -0.004547101 16 8 -0.000216182 -0.000001184 -0.005855371 17 8 -0.000834042 -0.000000415 -0.002615943 18 1 -0.000140920 -0.000765243 0.000489509 19 1 -0.000140926 0.000765266 0.000489389 ------------------------------------------------------------------- Cartesian Forces: Max 0.005855371 RMS 0.001789741 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 46 Maximum DWI gradient std dev = 0.006350021 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 = 0.24405 NET REACTION COORDINATE UP TO THIS POINT = 5.86019 # 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 -0.689027 -0.712825 -0.523950 2 6 0 -0.689011 0.712788 -0.524006 3 6 0 -1.817811 1.415071 -0.116107 4 6 0 -2.923567 0.697938 0.367118 5 6 0 -2.923586 -0.697844 0.367168 6 6 0 -1.817849 -1.415046 -0.116001 7 6 0 0.682844 -1.286566 -0.687718 8 6 0 0.682869 1.286490 -0.687823 9 1 0 -1.826440 2.502987 -0.117358 10 1 0 -3.781959 1.241063 0.761300 11 1 0 -3.781995 -1.240917 0.761389 12 1 0 -1.826510 -2.502961 -0.117171 13 1 0 0.791612 -2.295519 -0.258349 14 1 0 0.791657 2.295477 -0.258538 15 16 0 1.625239 -0.000011 0.148560 16 8 0 3.010188 -0.000028 -0.251443 17 8 0 1.348454 0.000047 1.567421 18 1 0 0.978475 -1.404016 -1.746375 19 1 0 0.978503 1.403848 -1.746490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425614 0.000000 3 C 2.443038 1.390602 0.000000 4 C 2.788803 2.405735 1.403739 0.000000 5 C 2.405737 2.788799 2.433250 1.395781 0.000000 6 C 1.390602 2.443035 2.830117 2.433252 1.403740 7 C 1.496004 2.430269 3.725434 4.249368 3.803382 8 C 2.430271 1.496003 2.568422 3.803377 4.249366 9 H 3.435182 2.159611 1.087951 2.167166 3.418160 10 H 3.877600 3.390784 2.158241 1.089589 2.156735 11 H 3.390786 3.877597 3.417937 2.156735 1.089589 12 H 2.159612 3.435180 3.918042 3.418160 2.167166 13 H 2.183519 3.363440 4.538480 4.811916 4.092252 14 H 3.363443 2.183518 2.757666 4.092244 4.811913 15 S 2.513206 2.513201 3.731903 4.607226 4.607230 16 O 3.777106 3.777098 5.032931 6.006598 6.006604 17 O 3.005553 3.005550 3.855099 4.491986 4.491991 18 H 2.180053 2.958979 4.292347 4.910295 4.493531 19 H 2.958981 2.180053 3.236919 4.493528 4.910291 6 7 8 9 10 6 C 0.000000 7 C 2.568430 0.000000 8 C 3.725435 2.573056 0.000000 9 H 3.918042 4.580669 2.846388 0.000000 10 H 3.417938 5.331326 4.694328 2.487680 0.000000 11 H 2.158241 4.694335 5.331324 4.314303 2.481980 12 H 1.087951 2.846401 4.580673 5.005948 4.314303 13 H 2.757677 1.101895 3.609302 5.468065 5.870660 14 H 4.538481 3.609303 1.101896 2.630099 4.803105 15 S 3.731912 1.800748 1.800745 4.271978 5.581533 16 O 5.032947 2.694818 2.694804 5.447571 6.978483 17 O 3.855110 2.680310 2.680311 4.379856 5.339578 18 H 3.236923 1.105418 2.906328 5.077984 5.995550 19 H 4.292346 2.906328 1.105418 3.424891 5.383076 11 12 13 14 15 11 H 0.000000 12 H 2.487678 0.000000 13 H 4.803116 2.630119 0.000000 14 H 5.870657 5.468070 4.590996 0.000000 15 S 5.581540 4.271996 2.475857 2.475854 0.000000 16 O 6.978494 5.447600 3.192398 3.192377 1.441556 17 O 5.339586 4.379874 2.985487 2.985490 1.445606 18 H 5.383080 3.424898 1.744683 3.991843 2.445468 19 H 5.995546 5.077985 3.991843 1.744682 2.445466 16 17 18 19 16 O 0.000000 17 O 2.463661 0.000000 18 H 2.886843 3.617945 0.000000 19 H 2.886828 3.617946 2.807865 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3842623 0.7495571 0.6772216 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9302512161 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.chk" B after Tr= -0.000306 0.000000 0.000527 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.834044800234E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-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=7.22D-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=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=9.32D-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 0.000777868 -0.000072310 0.003442970 2 6 0.000777665 0.000073216 0.003442892 3 6 -0.000194283 0.000034902 0.000335285 4 6 -0.001621633 -0.000018224 -0.003076233 5 6 -0.001621366 0.000017660 -0.003076261 6 6 -0.000193675 -0.000034721 0.000335415 7 6 0.000163896 -0.001765600 0.003939050 8 6 0.000163867 0.001766291 0.003938682 9 1 -0.000023228 0.000002132 0.000008641 10 1 -0.000230113 -0.000010437 -0.000502715 11 1 -0.000230071 0.000010342 -0.000502728 12 1 -0.000023125 -0.000002121 0.000008662 13 1 -0.000033914 0.000071410 0.000729484 14 1 -0.000033901 -0.000071300 0.000729442 15 16 0.002235024 0.000000002 -0.003376333 16 8 -0.000039855 -0.000001013 -0.005431210 17 8 0.000390883 -0.000000259 -0.001798715 18 1 -0.000132020 -0.000608602 0.000426881 19 1 -0.000132019 0.000608630 0.000426792 ------------------------------------------------------------------- Cartesian Forces: Max 0.005431210 RMS 0.001560751 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 = 0.006618450 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 = 0.24400 NET REACTION COORDINATE UP TO THIS POINT = 6.10418 # 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 -0.686962 -0.712970 -0.513611 2 6 0 -0.686946 0.712935 -0.513667 3 6 0 -1.818674 1.415182 -0.115017 4 6 0 -2.929006 0.697839 0.357410 5 6 0 -2.929024 -0.697747 0.357461 6 6 0 -1.818711 -1.415156 -0.114911 7 6 0 0.683091 -1.291402 -0.675803 8 6 0 0.683117 1.291328 -0.675909 9 1 0 -1.827427 2.503101 -0.116564 10 1 0 -3.791432 1.240958 0.742710 11 1 0 -3.791466 -1.240815 0.742798 12 1 0 -1.827494 -2.503075 -0.116376 13 1 0 0.790411 -2.294836 -0.232101 14 1 0 0.790457 2.294797 -0.232291 15 16 0 1.628046 -0.000011 0.145079 16 8 0 3.010225 -0.000030 -0.264094 17 8 0 1.350797 0.000047 1.563886 18 1 0 0.974225 -1.424946 -1.733539 19 1 0 0.974253 1.424779 -1.733656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425905 0.000000 3 C 2.443088 1.390281 0.000000 4 C 2.788515 2.405376 1.403782 0.000000 5 C 2.405377 2.788512 2.433225 1.395586 0.000000 6 C 1.390281 2.443086 2.830338 2.433226 1.403783 7 C 1.495974 2.433240 3.728124 4.251100 3.803609 8 C 2.433242 1.495973 2.566885 3.803604 4.251098 9 H 3.435319 2.159416 1.087955 2.167279 3.418135 10 H 3.877359 3.390446 2.158199 1.089593 2.156558 11 H 3.390446 3.877356 3.417905 2.156558 1.089593 12 H 2.159417 3.435318 3.918267 3.418136 2.167279 13 H 2.182700 3.362819 4.537099 4.810165 4.090535 14 H 3.362822 2.182700 2.755910 4.090529 4.810163 15 S 2.510268 2.510264 3.735010 4.615062 4.615065 16 O 3.773557 3.773550 5.034214 6.012299 6.012305 17 O 2.996139 2.996137 3.855759 4.501023 4.501027 18 H 2.180522 2.969531 4.299561 4.910549 4.487365 19 H 2.969531 2.180522 3.228084 4.487362 4.910545 6 7 8 9 10 6 C 0.000000 7 C 2.566891 0.000000 8 C 3.728125 2.582730 0.000000 9 H 3.918267 4.584070 2.843254 0.000000 10 H 3.417907 5.333516 4.694316 2.487704 0.000000 11 H 2.158199 4.694321 5.333514 4.314263 2.481773 12 H 1.087955 2.843263 4.584074 5.006176 4.314263 13 H 2.755919 1.102392 3.615114 5.466866 5.869019 14 H 4.537101 3.615114 1.102393 2.628707 4.801553 15 S 3.735018 1.798465 1.798463 4.274847 5.591772 16 O 5.034228 2.693082 2.693070 5.448881 6.986862 17 O 3.855767 2.670183 2.670185 4.380674 5.353197 18 H 3.228086 1.105168 2.929414 5.088557 5.995860 19 H 4.299559 2.929413 1.105168 3.409864 5.373819 11 12 13 14 15 11 H 0.000000 12 H 2.487703 0.000000 13 H 4.801561 2.628723 0.000000 14 H 5.869018 5.466871 4.589633 0.000000 15 S 5.591777 4.274861 2.471865 2.471863 0.000000 16 O 6.986871 5.448905 3.192918 3.192900 1.441472 17 O 5.353204 4.380688 2.967505 2.967510 1.445642 18 H 5.373822 3.409868 1.744938 4.015470 2.446860 19 H 5.995856 5.088556 4.015470 1.744938 2.446858 16 17 18 19 16 O 0.000000 17 O 2.468848 0.000000 18 H 2.887031 3.611845 0.000000 19 H 2.887018 3.611846 2.849725 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3919155 0.7493274 0.6756560 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9480238012 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.chk" B after Tr= -0.000346 0.000000 0.000475 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.842190914626E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-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=9.12D-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=5.01D-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 0.000490501 -0.000054501 0.002993563 2 6 0.000490368 0.000055230 0.002993539 3 6 -0.000349990 -0.000008274 0.000342367 4 6 -0.001711699 -0.000011061 -0.002942984 5 6 -0.001711480 0.000010565 -0.002942946 6 6 -0.000349532 0.000008407 0.000342483 7 6 0.000030645 -0.001342133 0.003398792 8 6 0.000030662 0.001342716 0.003398591 9 1 -0.000028415 -0.000000929 0.000029678 10 1 -0.000225174 -0.000009622 -0.000480408 11 1 -0.000225138 0.000009542 -0.000480406 12 1 -0.000028335 0.000000939 0.000029695 13 1 -0.000032397 0.000068451 0.000596460 14 1 -0.000032386 -0.000068365 0.000596442 15 16 0.002377080 0.000000001 -0.002464960 16 8 0.000029165 -0.000000860 -0.005011391 17 8 0.001489692 -0.000000140 -0.001135423 18 1 -0.000121787 -0.000476052 0.000368483 19 1 -0.000121780 0.000476085 0.000368424 ------------------------------------------------------------------- Cartesian Forces: Max 0.005011391 RMS 0.001396565 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 = 0.006468258 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 = 0.24396 NET REACTION COORDINATE UP TO THIS POINT = 6.34814 # 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 -0.685562 -0.713077 -0.503528 2 6 0 -0.685547 0.713045 -0.503584 3 6 0 -1.820124 1.415194 -0.113855 4 6 0 -2.935281 0.697750 0.347079 5 6 0 -2.935299 -0.697659 0.347129 6 6 0 -1.820159 -1.415168 -0.113749 7 6 0 0.682961 -1.295449 -0.664294 8 6 0 0.682987 1.295378 -0.664400 9 1 0 -1.828764 2.503125 -0.115074 10 1 0 -3.801800 1.240905 0.723033 11 1 0 -3.801832 -1.240765 0.723122 12 1 0 -1.828828 -2.503098 -0.114886 13 1 0 0.789145 -2.293853 -0.208104 14 1 0 0.789191 2.293817 -0.208295 15 16 0 1.631261 -0.000011 0.142284 16 8 0 3.010366 -0.000032 -0.277104 17 8 0 1.356108 0.000046 1.561548 18 1 0 0.969785 -1.443176 -1.721125 19 1 0 0.969813 1.443010 -1.721244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426123 0.000000 3 C 2.443075 1.390024 0.000000 4 C 2.788404 2.405237 1.403839 0.000000 5 C 2.405238 2.788402 2.433161 1.395409 0.000000 6 C 1.390025 2.443073 2.830362 2.433162 1.403839 7 C 1.495948 2.435712 3.730417 4.252928 3.804226 8 C 2.435713 1.495947 2.565740 3.804223 4.252926 9 H 3.435370 2.159229 1.087966 2.167336 3.418051 10 H 3.877298 3.390318 2.158193 1.089594 2.156423 11 H 3.390319 3.877295 3.417868 2.156423 1.089594 12 H 2.159230 3.435369 3.918303 3.418052 2.167336 13 H 2.181945 3.362062 4.535879 4.809289 4.089938 14 H 3.362064 2.181946 2.754890 4.089934 4.809288 15 S 2.508626 2.508623 3.739047 4.624080 4.624083 16 O 3.770886 3.770880 5.036184 6.018905 6.018910 17 O 2.990234 2.990233 3.859802 4.514171 4.514175 18 H 2.180771 2.978560 4.305484 4.910251 4.481423 19 H 2.978559 2.180770 3.219972 4.481421 4.910247 6 7 8 9 10 6 C 0.000000 7 C 2.565744 0.000000 8 C 3.730417 2.590827 0.000000 9 H 3.918303 4.586892 2.840652 0.000000 10 H 3.417869 5.335809 4.694811 2.487668 0.000000 11 H 2.158193 4.694815 5.335807 4.314196 2.481671 12 H 1.087966 2.840660 4.586894 5.006224 4.314196 13 H 2.754897 1.102811 3.619676 5.465629 5.868416 14 H 4.535881 3.619676 1.102812 2.627962 4.801373 15 S 3.739053 1.796664 1.796662 4.278282 5.603150 16 O 5.036195 2.691622 2.691612 5.450617 6.996127 17 O 3.859808 2.661918 2.661921 4.384048 5.370926 18 H 3.219974 1.104981 2.949338 5.097506 5.995517 19 H 4.305481 2.949337 1.104981 3.396418 5.365037 11 12 13 14 15 11 H 0.000000 12 H 2.487667 0.000000 13 H 4.801379 2.627975 0.000000 14 H 5.868416 5.465633 4.587670 0.000000 15 S 5.603155 4.278293 2.468530 2.468529 0.000000 16 O 6.996135 5.450637 3.193774 3.193759 1.441463 17 O 5.370932 4.384059 2.952133 2.952139 1.445690 18 H 5.365039 3.396421 1.745140 4.035640 2.447972 19 H 5.995512 5.097504 4.035638 1.745140 2.447971 16 17 18 19 16 O 0.000000 17 O 2.473300 0.000000 18 H 2.886491 3.606671 0.000000 19 H 2.886480 3.606673 2.886186 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3992139 0.7485604 0.6738253 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9316507398 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.chk" B after Tr= -0.000378 0.000000 0.000410 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.849505517426E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-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=7.47D-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=4.87D-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 0.000270103 -0.000040605 0.002644747 2 6 0.000270022 0.000041189 0.002644749 3 6 -0.000473406 -0.000033243 0.000312771 4 6 -0.001745370 -0.000005366 -0.002814312 5 6 -0.001745194 0.000004940 -0.002814244 6 6 -0.000473053 0.000033340 0.000312871 7 6 -0.000068742 -0.001002665 0.002973737 8 6 -0.000068707 0.001003162 0.002973653 9 1 -0.000034951 -0.000002915 0.000038187 10 1 -0.000216789 -0.000009084 -0.000457443 11 1 -0.000216761 0.000009015 -0.000457432 12 1 -0.000034889 0.000002924 0.000038202 13 1 -0.000029808 0.000061540 0.000492582 14 1 -0.000029800 -0.000061475 0.000492582 15 16 0.002393112 -0.000000013 -0.001760559 16 8 0.000032021 -0.000000726 -0.004637229 17 8 0.002396098 -0.000000055 -0.000616711 18 1 -0.000111946 -0.000370927 0.000316943 19 1 -0.000111940 0.000370965 0.000316905 ------------------------------------------------------------------- Cartesian Forces: Max 0.004637229 RMS 0.001286847 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 = 0.000000048 at pt 46 Maximum DWI gradient std dev = 0.005928277 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 = 0.24399 NET REACTION COORDINATE UP TO THIS POINT = 6.59213 # 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 -0.684774 -0.713150 -0.493780 2 6 0 -0.684759 0.713120 -0.493836 3 6 0 -1.822105 1.415142 -0.112759 4 6 0 -2.942138 0.697670 0.336357 5 6 0 -2.942155 -0.697582 0.336408 6 6 0 -1.822139 -1.415114 -0.112653 7 6 0 0.682494 -1.298727 -0.653278 8 6 0 0.682520 1.298657 -0.653384 9 1 0 -1.830506 2.503089 -0.113282 10 1 0 -3.812694 1.240891 0.702760 11 1 0 -3.812725 -1.240753 0.702850 12 1 0 -1.830567 -2.503062 -0.113093 13 1 0 0.787852 -2.292672 -0.186446 14 1 0 0.787898 2.292639 -0.186637 15 16 0 1.634714 -0.000011 0.140145 16 8 0 3.010479 -0.000034 -0.290227 17 8 0 1.364198 0.000046 1.560342 18 1 0 0.965250 -1.458692 -1.709299 19 1 0 0.965278 1.458528 -1.709419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426270 0.000000 3 C 2.443015 1.389824 0.000000 4 C 2.788410 2.405248 1.403903 0.000000 5 C 2.405249 2.788408 2.433077 1.395252 0.000000 6 C 1.389824 2.443014 2.830256 2.433078 1.403903 7 C 1.495915 2.437689 3.732326 4.254754 3.805119 8 C 2.437690 1.495914 2.564954 3.805117 4.254753 9 H 3.435356 2.159061 1.087980 2.167357 3.417935 10 H 3.877353 3.390333 2.158212 1.089590 2.156322 11 H 3.390334 3.877351 3.417830 2.156322 1.089590 12 H 2.159062 3.435355 3.918212 3.417935 2.167357 13 H 2.181277 3.361228 4.534885 4.809188 4.090310 14 H 3.361230 2.181277 2.754556 4.090308 4.809188 15 S 2.508078 2.508075 3.743824 4.633878 4.633881 16 O 3.768934 3.768930 5.038659 6.026031 6.026035 17 O 2.987700 2.987699 3.867078 4.530932 4.530935 18 H 2.180802 2.986075 4.310128 4.909408 4.475715 19 H 2.986074 2.180802 3.212586 4.475713 4.909404 6 7 8 9 10 6 C 0.000000 7 C 2.564958 0.000000 8 C 3.732326 2.597383 0.000000 9 H 3.918212 4.589179 2.838602 0.000000 10 H 3.417831 5.338090 4.695680 2.487597 0.000000 11 H 2.158212 4.695683 5.338089 4.314119 2.481644 12 H 1.087980 2.838608 4.589181 5.006151 4.314119 13 H 2.754561 1.103159 3.623088 5.464473 5.868711 14 H 4.534887 3.623089 1.103159 2.627872 4.802358 15 S 3.743829 1.795245 1.795244 4.282229 5.615213 16 O 5.038669 2.690339 2.690330 5.452712 7.005827 17 O 3.867084 2.655493 2.655496 4.390031 5.392156 18 H 3.212587 1.104862 2.966119 5.104824 5.994541 19 H 4.310125 2.966118 1.104862 3.384549 5.356771 11 12 13 14 15 11 H 0.000000 12 H 2.487596 0.000000 13 H 4.802363 2.627882 0.000000 14 H 5.868712 5.464478 4.585311 0.000000 15 S 5.615218 4.282238 2.465792 2.465791 0.000000 16 O 7.005833 5.452729 3.194844 3.194832 1.441510 17 O 5.392162 4.390041 2.939388 2.939394 1.445731 18 H 5.356772 3.384549 1.745300 4.052461 2.448749 19 H 5.994537 5.104821 4.052459 1.745300 2.448748 16 17 18 19 16 O 0.000000 17 O 2.476862 0.000000 18 H 2.885205 3.602447 0.000000 19 H 2.885196 3.602449 2.917220 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4060540 0.7473441 0.6718035 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8861570803 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.chk" B after Tr= -0.000400 0.000000 0.000341 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.856243995950E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-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=8.66D-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 0.000107662 -0.000029628 0.002376340 2 6 0.000107607 0.000030099 0.002376351 3 6 -0.000564655 -0.000045808 0.000262047 4 6 -0.001736777 -0.000001073 -0.002692036 5 6 -0.001736633 0.000000706 -0.002691953 6 6 -0.000564387 0.000045879 0.000262135 7 6 -0.000142164 -0.000747388 0.002651824 8 6 -0.000142131 0.000747815 0.002651816 9 1 -0.000041358 -0.000004034 0.000038279 10 1 -0.000206769 -0.000008620 -0.000434777 11 1 -0.000206747 0.000008560 -0.000434763 12 1 -0.000041312 0.000004041 0.000038292 13 1 -0.000027797 0.000053496 0.000414881 14 1 -0.000027793 -0.000053446 0.000414892 15 16 0.002344058 -0.000000022 -0.001224980 16 8 -0.000002332 -0.000000614 -0.004326464 17 8 0.003087739 -0.000000003 -0.000231582 18 1 -0.000103109 -0.000291921 0.000274861 19 1 -0.000103102 0.000291961 0.000274839 ------------------------------------------------------------------- Cartesian Forces: Max 0.004326464 RMS 0.001216207 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 = 0.005218023 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 = 0.24406 NET REACTION COORDINATE UP TO THIS POINT = 6.83619 # 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 -0.684501 -0.713192 -0.484404 2 6 0 -0.684486 0.713163 -0.484460 3 6 0 -1.824523 1.415051 -0.111826 4 6 0 -2.949325 0.697602 0.325458 5 6 0 -2.949342 -0.697515 0.325509 6 6 0 -1.824556 -1.415024 -0.111719 7 6 0 0.681746 -1.301339 -0.642746 8 6 0 0.681772 1.301271 -0.642852 9 1 0 -1.832642 2.503016 -0.111505 10 1 0 -3.823782 1.240901 0.682315 11 1 0 -3.823812 -1.240766 0.682405 12 1 0 -1.832701 -2.502988 -0.111315 13 1 0 0.786534 -2.291378 -0.166894 14 1 0 0.786580 2.291348 -0.167083 15 16 0 1.638275 -0.000011 0.138586 16 8 0 3.010471 -0.000036 -0.303307 17 8 0 1.374616 0.000046 1.560094 18 1 0 0.960709 -1.471816 -1.698073 19 1 0 0.960737 1.471654 -1.698194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426355 0.000000 3 C 2.442925 1.389671 0.000000 4 C 2.788484 2.405349 1.403969 0.000000 5 C 2.405349 2.788482 2.432985 1.395118 0.000000 6 C 1.389671 2.442923 2.830075 2.432986 1.403970 7 C 1.495868 2.439235 3.733903 4.256508 3.806168 8 C 2.439235 1.495867 2.564458 3.806166 4.256507 9 H 3.435298 2.158918 1.087995 2.167357 3.417806 10 H 3.877472 3.390434 2.158246 1.089585 2.156250 11 H 3.390435 3.877471 3.417795 2.156250 1.089585 12 H 2.158918 3.435297 3.918048 3.417806 2.167357 13 H 2.180695 3.360360 4.534122 4.809683 4.091408 14 H 3.360362 2.180695 2.754779 4.091407 4.809684 15 S 2.508393 2.508391 3.749143 4.644099 4.644101 16 O 3.767520 3.767517 5.041458 6.033342 6.033345 17 O 2.988084 2.988084 3.877118 4.550536 4.550539 18 H 2.180647 2.992266 4.313664 4.908097 4.470226 19 H 2.992264 2.180646 3.205845 4.470225 4.908094 6 7 8 9 10 6 C 0.000000 7 C 2.564461 0.000000 8 C 3.733903 2.602610 0.000000 9 H 3.918048 4.591022 2.837040 0.000000 10 H 3.417796 5.340276 4.696778 2.487513 0.000000 11 H 2.158246 4.696780 5.340275 4.314042 2.481667 12 H 1.087995 2.837045 4.591023 5.006004 4.314042 13 H 2.754783 1.103446 3.625553 5.463457 5.869681 14 H 4.534124 3.625554 1.103446 2.628349 4.804201 15 S 3.749148 1.794124 1.794123 4.286602 5.627572 16 O 5.041466 2.689158 2.689151 5.455071 7.015582 17 O 3.877123 2.650694 2.650696 4.398364 5.416046 18 H 3.205845 1.104807 2.980152 5.110704 5.993032 19 H 4.313660 2.980151 1.104807 3.374056 5.348990 11 12 13 14 15 11 H 0.000000 12 H 2.487512 0.000000 13 H 4.804204 2.628357 0.000000 14 H 5.869683 5.463461 4.582726 0.000000 15 S 5.627575 4.286610 2.463563 2.463563 0.000000 16 O 7.015587 5.455085 3.196053 3.196043 1.441594 17 O 5.416051 4.398372 2.928985 2.928992 1.445753 18 H 5.348990 3.374056 1.745431 4.066405 2.449209 19 H 5.993028 5.110701 4.066404 1.745431 2.449207 16 17 18 19 16 O 0.000000 17 O 2.479574 0.000000 18 H 2.883234 3.599077 0.000000 19 H 2.883226 3.599079 2.943470 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4123904 0.7457888 0.6696635 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8179354158 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.chk" B after Tr= -0.000413 0.000000 0.000280 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.862588012407E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-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=3.71D-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 -0.000008189 -0.000020985 0.002168121 2 6 -0.000008228 0.000021370 0.002168138 3 6 -0.000627281 -0.000051126 0.000203027 4 6 -0.001700141 0.000002078 -0.002577606 5 6 -0.001700027 -0.000002395 -0.002577524 6 6 -0.000627074 0.000051178 0.000203106 7 6 -0.000194342 -0.000563742 0.002415374 8 6 -0.000194315 0.000564114 0.002415408 9 1 -0.000046731 -0.000004539 0.000033736 10 1 -0.000196275 -0.000008114 -0.000413073 11 1 -0.000196258 0.000008062 -0.000413058 12 1 -0.000046695 0.000004545 0.000033747 13 1 -0.000026693 0.000046520 0.000358654 14 1 -0.000026691 -0.000046480 0.000358671 15 16 0.002265435 -0.000000025 -0.000825103 16 8 -0.000055413 -0.000000524 -0.004077874 17 8 0.003579699 0.000000024 0.000040284 18 1 -0.000095393 -0.000234916 0.000242991 19 1 -0.000095387 0.000234956 0.000242980 ------------------------------------------------------------------- Cartesian Forces: Max 0.004077874 RMS 0.001169202 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 = 0.000000021 at pt 35 Maximum DWI gradient std dev = 0.004578516 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 = 0.24415 NET REACTION COORDINATE UP TO THIS POINT = 7.08034 # 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 -0.684633 -0.713207 -0.475392 2 6 0 -0.684618 0.713181 -0.475448 3 6 0 -1.827272 1.414940 -0.111106 4 6 0 -2.956648 0.697546 0.314527 5 6 0 -2.956664 -0.697460 0.314578 6 6 0 -1.827304 -1.414913 -0.110998 7 6 0 0.680780 -1.303429 -0.632615 8 6 0 0.680806 1.303362 -0.632721 9 1 0 -1.835120 2.502921 -0.109940 10 1 0 -3.834826 1.240926 0.661977 11 1 0 -3.834855 -1.240794 0.662068 12 1 0 -1.835177 -2.502893 -0.109750 13 1 0 0.785176 -2.290021 -0.149024 14 1 0 0.785223 2.289993 -0.149213 15 16 0 1.641860 -0.000011 0.137504 16 8 0 3.010284 -0.000038 -0.316281 17 8 0 1.386836 0.000046 1.560590 18 1 0 0.956226 -1.483041 -1.687349 19 1 0 0.956254 1.482881 -1.687470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426388 0.000000 3 C 2.442814 1.389558 0.000000 4 C 2.788592 2.405499 1.404033 0.000000 5 C 2.405499 2.788591 2.432892 1.395005 0.000000 6 C 1.389558 2.442813 2.829853 2.432893 1.404033 7 C 1.495805 2.440436 3.735215 4.258152 3.807279 8 C 2.440436 1.495805 2.564174 3.807277 4.258151 9 H 3.435208 2.158801 1.088010 2.167343 3.417677 10 H 3.877623 3.390584 2.158288 1.089578 2.156199 11 H 3.390584 3.877622 3.417764 2.156199 1.089578 12 H 2.158801 3.435208 3.917842 3.417677 2.167343 13 H 2.180183 3.359475 4.533549 4.810581 4.092988 14 H 3.359476 2.180183 2.755413 4.092987 4.810581 15 S 2.509355 2.509353 3.754833 4.654482 4.654483 16 O 3.766476 3.766473 5.044424 6.040598 6.040601 17 O 2.990809 2.990809 3.889342 4.572203 4.572205 18 H 2.180344 2.997409 4.316329 4.906429 4.464925 19 H 2.997407 2.180344 3.199619 4.464924 4.906426 6 7 8 9 10 6 C 0.000000 7 C 2.564176 0.000000 8 C 3.735215 2.606792 0.000000 9 H 3.917842 4.592520 2.835863 0.000000 10 H 3.417764 5.342322 4.697985 2.487430 0.000000 11 H 2.158288 4.697987 5.342322 4.313970 2.481721 12 H 1.088010 2.835867 4.592521 5.005814 4.313970 13 H 2.755416 1.103686 3.627294 5.462580 5.871093 14 H 4.533551 3.627295 1.103686 2.629273 4.806601 15 S 3.754837 1.793225 1.793224 4.291304 5.639954 16 O 5.044430 2.688027 2.688021 5.457593 7.025134 17 O 3.889346 2.647208 2.647210 4.408634 5.441787 18 H 3.199619 1.104806 2.992013 5.115440 5.991119 19 H 4.316326 2.992011 1.104806 3.364648 5.341619 11 12 13 14 15 11 H 0.000000 12 H 2.487430 0.000000 13 H 4.806603 2.629279 0.000000 14 H 5.871095 5.462583 4.580015 0.000000 15 S 5.639957 4.291310 2.461738 2.461738 0.000000 16 O 7.025139 5.457604 3.197359 3.197351 1.441702 17 O 5.441791 4.408641 2.920477 2.920483 1.445756 18 H 5.341619 3.364647 1.745543 4.078099 2.449400 19 H 5.991115 5.115436 4.078097 1.745542 2.449399 16 17 18 19 16 O 0.000000 17 O 2.481578 0.000000 18 H 2.880674 3.596398 0.000000 19 H 2.880668 3.596400 2.965922 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4182401 0.7439987 0.6674631 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7332586904 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.chk" B after Tr= -0.000418 0.000000 0.000231 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.868650652597E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-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=1.56D-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=5.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.19D-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 -0.000088777 -0.000014292 0.002003383 2 6 -0.000088806 0.000014614 0.002003397 3 6 -0.000666435 -0.000052774 0.000144247 4 6 -0.001646524 0.000004357 -0.002471679 5 6 -0.001646433 -0.000004635 -0.002471604 6 6 -0.000666273 0.000052812 0.000144318 7 6 -0.000229772 -0.000435546 0.002244385 8 6 -0.000229750 0.000435874 0.002244443 9 1 -0.000050732 -0.000004682 0.000027236 10 1 -0.000185837 -0.000007574 -0.000392783 11 1 -0.000185823 0.000007529 -0.000392769 12 1 -0.000050704 0.000004687 0.000027246 13 1 -0.000026354 0.000041407 0.000318838 14 1 -0.000026355 -0.000041375 0.000318858 15 16 0.002175572 -0.000000026 -0.000530710 16 8 -0.000116507 -0.000000449 -0.003880413 17 8 0.003906844 0.000000035 0.000223272 18 1 -0.000088670 -0.000194944 0.000220169 19 1 -0.000088666 0.000194983 0.000220164 ------------------------------------------------------------------- Cartesian Forces: Max 0.003906844 RMS 0.001134460 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 = 0.004113387 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 = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 7.32456 # 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 -0.685069 -0.713201 -0.466709 2 6 0 -0.685054 0.713176 -0.466765 3 6 0 -1.830261 1.414818 -0.110610 4 6 0 -2.963979 0.697499 0.303642 5 6 0 -2.963995 -0.697414 0.303694 6 6 0 -1.830293 -1.414791 -0.110502 7 6 0 0.679651 -1.305135 -0.622773 8 6 0 0.679677 1.305069 -0.622879 9 1 0 -1.837871 2.502814 -0.108678 10 1 0 -3.845684 1.240961 0.641888 11 1 0 -3.845713 -1.240831 0.641979 12 1 0 -1.837927 -2.502786 -0.108488 13 1 0 0.783764 -2.288623 -0.132378 14 1 0 0.783810 2.288596 -0.132566 15 16 0 1.645422 -0.000011 0.136799 16 8 0 3.009887 -0.000039 -0.329145 17 8 0 1.400390 0.000047 1.561624 18 1 0 0.951843 -1.492871 -1.676979 19 1 0 0.951872 1.492713 -1.677101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426377 0.000000 3 C 2.442691 1.389478 0.000000 4 C 2.788718 2.405675 1.404090 0.000000 5 C 2.405675 2.788717 2.432802 1.394913 0.000000 6 C 1.389478 2.442691 2.829609 2.432803 1.404090 7 C 1.495728 2.441380 3.736324 4.259675 3.808388 8 C 2.441380 1.495727 2.564031 3.808387 4.259674 9 H 3.435097 2.158707 1.088024 2.167323 3.417552 10 H 3.877786 3.390760 2.158335 1.089571 2.156165 11 H 3.390760 3.877785 3.417734 2.156165 1.089571 12 H 2.158707 3.435096 3.917612 3.417553 2.167323 13 H 2.179724 3.358576 4.533109 4.811716 4.094850 14 H 3.358578 2.179724 2.756327 4.094849 4.811717 15 S 2.510787 2.510786 3.760762 4.664862 4.664863 16 O 3.765663 3.765661 5.047436 6.047648 6.047650 17 O 2.995329 2.995329 3.903211 4.595288 4.595290 18 H 2.179935 3.001781 4.318364 4.904512 4.459776 19 H 3.001779 2.179935 3.193779 4.459775 4.904510 6 7 8 9 10 6 C 0.000000 7 C 2.564033 0.000000 8 C 3.736324 2.610204 0.000000 9 H 3.917612 4.593765 2.834968 0.000000 10 H 3.417735 5.344215 4.699217 2.487355 0.000000 11 H 2.158335 4.699218 5.344214 4.313907 2.481792 12 H 1.088024 2.834970 4.593766 5.005599 4.313907 13 H 2.756329 1.103891 3.628505 5.461812 5.872753 14 H 4.533111 3.628505 1.103891 2.630526 4.809317 15 S 3.760765 1.792487 1.792487 4.296245 5.652201 16 O 5.047441 2.686911 2.686906 5.460186 7.034333 17 O 3.903214 2.644722 2.644724 4.420417 5.468736 18 H 3.193779 1.104845 3.002277 5.119332 5.988927 19 H 4.318361 3.002276 1.104845 3.356027 5.334569 11 12 13 14 15 11 H 0.000000 12 H 2.487355 0.000000 13 H 4.809319 2.630532 0.000000 14 H 5.872755 5.461815 4.577218 0.000000 15 S 5.652203 4.296250 2.460214 2.460214 0.000000 16 O 7.034336 5.460195 3.198743 3.198736 1.441828 17 O 5.468740 4.420423 2.913396 2.913402 1.445741 18 H 5.334569 3.356025 1.745641 4.088146 2.449382 19 H 5.988924 5.119329 4.088144 1.745641 2.449381 16 17 18 19 16 O 0.000000 17 O 2.483040 0.000000 18 H 2.877628 3.594238 0.000000 19 H 2.877623 3.594239 2.985583 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4236547 0.7420574 0.6652421 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6373390112 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.chk" B after Tr= -0.000419 0.000000 0.000196 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.874495991264E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-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 -0.000143722 -0.000009192 0.001869727 2 6 -0.000143744 0.000009465 0.001869741 3 6 -0.000687393 -0.000052785 0.000090348 4 6 -0.001583429 0.000006032 -0.002374132 5 6 -0.001583356 -0.000006278 -0.002374063 6 6 -0.000687265 0.000052815 0.000090410 7 6 -0.000252639 -0.000347783 0.002120680 8 6 -0.000252623 0.000348075 0.002120745 9 1 -0.000053378 -0.000004652 0.000020368 10 1 -0.000175656 -0.000007048 -0.000374117 11 1 -0.000175645 0.000007008 -0.000374105 12 1 -0.000053356 0.000004655 0.000020377 13 1 -0.000026524 0.000038039 0.000290962 14 1 -0.000026525 -0.000038012 0.000290983 15 16 0.002082969 -0.000000024 -0.000316006 16 8 -0.000179912 -0.000000388 -0.003720796 17 8 0.004107691 0.000000036 0.000340167 18 1 -0.000082748 -0.000167437 0.000204358 19 1 -0.000082744 0.000167473 0.000204356 ------------------------------------------------------------------- Cartesian Forces: Max 0.004107691 RMS 0.001105259 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 = 0.003812404 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 7.56883 # 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 -0.685728 -0.713178 -0.458310 2 6 0 -0.685713 0.713154 -0.458366 3 6 0 -1.833416 1.414690 -0.110331 4 6 0 -2.971240 0.697461 0.292839 5 6 0 -2.971255 -0.697377 0.292891 6 6 0 -1.833447 -1.414663 -0.110223 7 6 0 0.678404 -1.306569 -0.613116 8 6 0 0.678430 1.306505 -0.613221 9 1 0 -1.840828 2.502699 -0.107745 10 1 0 -3.856284 1.241001 0.622099 11 1 0 -3.856312 -1.240873 0.622191 12 1 0 -1.840883 -2.502670 -0.107553 13 1 0 0.782284 -2.287185 -0.116553 14 1 0 0.782330 2.287160 -0.116740 15 16 0 1.648936 -0.000011 0.136383 16 8 0 3.009262 -0.000040 -0.341922 17 8 0 1.414911 0.000047 1.563028 18 1 0 0.947581 -1.501736 -1.666818 19 1 0 0.947610 1.501579 -1.666940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426332 0.000000 3 C 2.442561 1.389425 0.000000 4 C 2.788852 2.405865 1.404139 0.000000 5 C 2.405866 2.788851 2.432714 1.394838 0.000000 6 C 1.389426 2.442560 2.829353 2.432714 1.404139 7 C 1.495638 2.442140 3.737283 4.261079 3.809459 8 C 2.442140 1.495638 2.563976 3.809458 4.261079 9 H 3.434970 2.158633 1.088037 2.167298 3.417435 10 H 3.877954 3.390950 2.158383 1.089564 2.156146 11 H 3.390951 3.877953 3.417705 2.156145 1.089564 12 H 2.158633 3.434969 3.917369 3.417435 2.167298 13 H 2.179301 3.357660 4.532748 4.812967 4.096851 14 H 3.357662 2.179301 2.757421 4.096851 4.812968 15 S 2.512553 2.512552 3.766832 4.675144 4.675146 16 O 3.764978 3.764976 5.050408 6.054406 6.054408 17 O 3.001197 3.001196 3.918287 4.619317 4.619318 18 H 2.179452 3.005619 4.319970 4.902436 4.454743 19 H 3.005617 2.179452 3.188211 4.454742 4.902434 6 7 8 9 10 6 C 0.000000 7 C 2.563978 0.000000 8 C 3.737283 2.613074 0.000000 9 H 3.917369 4.594829 2.834263 0.000000 10 H 3.417706 5.345958 4.700419 2.487290 0.000000 11 H 2.158383 4.700420 5.345958 4.313851 2.481874 12 H 1.088037 2.834265 4.594830 5.005369 4.313851 13 H 2.757423 1.104071 3.629335 5.461115 5.874522 14 H 4.532749 3.629336 1.104071 2.632014 4.812179 15 S 3.766835 1.791864 1.791863 4.301350 5.664228 16 O 5.050412 2.685788 2.685785 5.462775 7.043098 17 O 3.918290 2.642970 2.642972 4.433349 5.496436 18 H 3.188210 1.104914 3.011432 5.122639 5.986557 19 H 4.319967 3.011431 1.104914 3.347942 5.327757 11 12 13 14 15 11 H 0.000000 12 H 2.487290 0.000000 13 H 4.812180 2.632018 0.000000 14 H 5.874524 5.461118 4.574344 0.000000 15 S 5.664230 4.301354 2.458908 2.458908 0.000000 16 O 7.043101 5.462782 3.200196 3.200190 1.441964 17 O 5.496439 4.433354 2.907342 2.907347 1.445712 18 H 5.327757 3.347941 1.745730 4.097045 2.449206 19 H 5.986554 5.122636 4.097044 1.745730 2.449205 16 17 18 19 16 O 0.000000 17 O 2.484108 0.000000 18 H 2.874189 3.592444 0.000000 19 H 2.874185 3.592445 3.003315 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4286946 0.7400262 0.6630260 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5341171664 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.chk" B after Tr= -0.000416 0.000000 0.000173 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.880158678212E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-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 -0.000180423 -0.000005361 0.001758452 2 6 -0.000180441 0.000005598 0.001758466 3 6 -0.000694718 -0.000052150 0.000043270 4 6 -0.001515665 0.000007271 -0.002284326 5 6 -0.001515606 -0.000007492 -0.002284266 6 6 -0.000694617 0.000052173 0.000043324 7 6 -0.000266433 -0.000288387 0.002029720 8 6 -0.000266420 0.000288651 0.002029785 9 1 -0.000054851 -0.000004550 0.000013947 10 1 -0.000165810 -0.000006572 -0.000357075 11 1 -0.000165801 0.000006536 -0.000357064 12 1 -0.000054834 0.000004553 0.000013955 13 1 -0.000026962 0.000036002 0.000271472 14 1 -0.000026964 -0.000035978 0.000271492 15 16 0.001991203 -0.000000023 -0.000160299 16 8 -0.000242630 -0.000000336 -0.003587436 17 8 0.004215908 0.000000032 0.000409482 18 1 -0.000077471 -0.000148731 0.000193551 19 1 -0.000077467 0.000148765 0.000193551 ------------------------------------------------------------------- Cartesian Forces: Max 0.004215908 RMS 0.001078192 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 = 0.003629296 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 7.81312 # 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 -0.686550 -0.713142 -0.450149 2 6 0 -0.686535 0.713118 -0.450205 3 6 0 -1.836680 1.414558 -0.110248 4 6 0 -2.978387 0.697431 0.282124 5 6 0 -2.978402 -0.697348 0.282177 6 6 0 -1.836710 -1.414530 -0.110140 7 6 0 0.677072 -1.307820 -0.603554 8 6 0 0.677098 1.307757 -0.603659 9 1 0 -1.843935 2.502578 -0.107126 10 1 0 -3.866593 1.241044 0.602609 11 1 0 -3.866621 -1.240918 0.602702 12 1 0 -1.843989 -2.502550 -0.106934 13 1 0 0.780729 -2.285704 -0.101231 14 1 0 0.780776 2.285680 -0.101417 15 16 0 1.652391 -0.000011 0.136188 16 8 0 3.008402 -0.000041 -0.354640 17 8 0 1.430126 0.000047 1.564674 18 1 0 0.943448 -1.509970 -1.656745 19 1 0 0.943477 1.509815 -1.656867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426260 0.000000 3 C 2.442425 1.389396 0.000000 4 C 2.788989 2.406063 1.404181 0.000000 5 C 2.406063 2.788988 2.432627 1.394779 0.000000 6 C 1.389396 2.442424 2.829088 2.432627 1.404181 7 C 1.495540 2.442771 3.738133 4.262374 3.810471 8 C 2.442771 1.495539 2.563969 3.810470 4.262374 9 H 3.434830 2.158575 1.088049 2.167269 3.417324 10 H 3.878121 3.391149 2.158430 1.089558 2.156136 11 H 3.391149 3.878120 3.417676 2.156136 1.089558 12 H 2.158575 3.434830 3.917116 3.417324 2.167269 13 H 2.178900 3.356722 4.532422 4.814251 4.098896 14 H 3.356723 2.178900 2.758624 4.098896 4.814252 15 S 2.514556 2.514555 3.772976 4.685278 4.685279 16 O 3.764346 3.764344 5.053280 6.060823 6.060825 17 O 3.008068 3.008067 3.934238 4.643950 4.643951 18 H 2.178922 3.009103 4.321299 4.900267 4.449796 19 H 3.009102 2.178921 3.182825 4.449795 4.900265 6 7 8 9 10 6 C 0.000000 7 C 2.563970 0.000000 8 C 3.738133 2.615576 0.000000 9 H 3.917116 4.595764 2.833682 0.000000 10 H 3.417676 5.347563 4.701560 2.487235 0.000000 11 H 2.158430 4.701560 5.347563 4.313801 2.481962 12 H 1.088049 2.833683 4.595765 5.005128 4.313801 13 H 2.758625 1.104233 3.629894 5.460453 5.876304 14 H 4.532424 3.629895 1.104233 2.633664 4.815076 15 S 3.772979 1.791320 1.791320 4.306559 5.675998 16 O 5.053283 2.684649 2.684646 5.465303 7.051395 17 O 3.934241 2.641745 2.641747 4.447141 5.524571 18 H 3.182825 1.105004 3.019854 5.125560 5.984083 19 H 4.321297 3.019852 1.105004 3.340201 5.321113 11 12 13 14 15 11 H 0.000000 12 H 2.487235 0.000000 13 H 4.815076 2.633667 0.000000 14 H 5.876306 5.460455 4.571384 0.000000 15 S 5.676000 4.306563 2.457754 2.457754 0.000000 16 O 7.051398 5.465309 3.201717 3.201713 1.442109 17 O 5.524573 4.447145 2.902002 2.902006 1.445674 18 H 5.321113 3.340200 1.745814 4.105176 2.448915 19 H 5.984081 5.125557 4.105174 1.745813 2.448915 16 17 18 19 16 O 0.000000 17 O 2.484898 0.000000 18 H 2.870435 3.590898 0.000000 19 H 2.870432 3.590899 3.019785 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4334159 0.7379480 0.6608308 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4264333924 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.885657333127E-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=7.21D-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=5.49D-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 -0.000204310 -0.000002512 0.001663568 2 6 -0.000204325 0.000002720 0.001663579 3 6 -0.000692112 -0.000051292 0.000003428 4 6 -0.001446189 0.000008241 -0.002201366 5 6 -0.001446142 -0.000008441 -0.002201314 6 6 -0.000692031 0.000051310 0.000003475 7 6 -0.000273769 -0.000248460 0.001960724 8 6 -0.000273758 0.000248701 0.001960784 9 1 -0.000055373 -0.000004437 0.000008303 10 1 -0.000156351 -0.000006157 -0.000341553 11 1 -0.000156344 0.000006124 -0.000341543 12 1 -0.000055359 0.000004439 0.000008311 13 1 -0.000027511 0.000034911 0.000257698 14 1 -0.000027513 -0.000034889 0.000257716 15 16 0.001901772 -0.000000019 -0.000047807 16 8 -0.000303175 -0.000000293 -0.003471480 17 8 0.004257902 0.000000024 0.000445169 18 1 -0.000072708 -0.000136050 0.000186154 19 1 -0.000072704 0.000136081 0.000186153 ------------------------------------------------------------------- Cartesian Forces: Max 0.004257902 RMS 0.001051743 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 = 0.003528142 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.05742 # 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 -0.687490 -0.713094 -0.442188 2 6 0 -0.687475 0.713072 -0.442244 3 6 0 -1.840011 1.414423 -0.110339 4 6 0 -2.985396 0.697407 0.271493 5 6 0 -2.985411 -0.697325 0.271546 6 6 0 -1.840041 -1.414395 -0.110231 7 6 0 0.675677 -1.308949 -0.594023 8 6 0 0.675703 1.308887 -0.594128 9 1 0 -1.847145 2.502454 -0.106793 10 1 0 -3.876603 1.241089 0.583397 11 1 0 -3.876630 -1.240965 0.583490 12 1 0 -1.847198 -2.502426 -0.106601 13 1 0 0.779098 -2.284173 -0.086179 14 1 0 0.779144 2.284151 -0.086364 15 16 0 1.655780 -0.000011 0.136160 16 8 0 3.007304 -0.000042 -0.367321 17 8 0 1.445843 0.000047 1.566465 18 1 0 0.939442 -1.517817 -1.646670 19 1 0 0.939472 1.517664 -1.646792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426166 0.000000 3 C 2.442285 1.389386 0.000000 4 C 2.789127 2.406264 1.404214 0.000000 5 C 2.406264 2.789126 2.432541 1.394731 0.000000 6 C 1.389386 2.442285 2.828818 2.432541 1.404214 7 C 1.495433 2.443315 3.738902 4.263571 3.811412 8 C 2.443315 1.495433 2.563983 3.811412 4.263571 9 H 3.434682 2.158530 1.088061 2.167237 3.417218 10 H 3.878285 3.391353 2.158476 1.089552 2.156136 11 H 3.391353 3.878285 3.417645 2.156136 1.089552 12 H 2.158530 3.434682 3.916857 3.417218 2.167237 13 H 2.178512 3.355756 4.532100 4.815513 4.100925 14 H 3.355757 2.178512 2.759887 4.100925 4.815514 15 S 2.516722 2.516721 3.779146 4.695235 4.695235 16 O 3.763714 3.763713 5.056007 6.066875 6.066876 17 O 3.015687 3.015687 3.950819 4.668955 4.668957 18 H 2.178362 3.012368 4.322465 4.898053 4.444911 19 H 3.012367 2.178362 3.177557 4.444910 4.898051 6 7 8 9 10 6 C 0.000000 7 C 2.563984 0.000000 8 C 3.738902 2.617836 0.000000 9 H 3.916857 4.596609 2.833171 0.000000 10 H 3.417645 5.349043 4.702621 2.487188 0.000000 11 H 2.158476 4.702622 5.349043 4.313755 2.482054 12 H 1.088061 2.833173 4.596610 5.004880 4.313756 13 H 2.759888 1.104384 3.630259 5.459797 5.878040 14 H 4.532101 3.630260 1.104384 2.635426 4.817939 15 S 3.779148 1.790834 1.790834 4.311826 5.687496 16 O 5.056010 2.683489 2.683486 5.467727 7.059209 17 O 3.950821 2.640896 2.640897 4.461570 5.552931 18 H 3.177557 1.105108 3.027814 5.128242 5.981559 19 H 4.322462 3.027813 1.105108 3.332663 5.314584 11 12 13 14 15 11 H 0.000000 12 H 2.487187 0.000000 13 H 4.817939 2.635429 0.000000 14 H 5.878042 5.459799 4.568324 0.000000 15 S 5.687498 4.311829 2.456706 2.456706 0.000000 16 O 7.059211 5.467731 3.203310 3.203306 1.442258 17 O 5.552933 4.461574 2.897144 2.897147 1.445631 18 H 5.314584 3.332661 1.745893 4.112810 2.448542 19 H 5.981557 5.128239 4.112809 1.745893 2.448541 16 17 18 19 16 O 0.000000 17 O 2.485495 0.000000 18 H 2.866431 3.589511 0.000000 19 H 2.866428 3.589512 3.035480 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4378657 0.7358526 0.6586659 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3162910917 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.891002309547E-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=7.22D-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=5.33D-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 -0.000219229 -0.000000425 0.001580935 2 6 -0.000219240 0.000000611 0.001580942 3 6 -0.000682379 -0.000050377 -0.000029590 4 6 -0.001376853 0.000009004 -0.002124321 5 6 -0.001376816 -0.000009188 -0.002124277 6 6 -0.000682314 0.000050391 -0.000029549 7 6 -0.000276583 -0.000221611 0.001906029 8 6 -0.000276575 0.000221833 0.001906083 9 1 -0.000055160 -0.000004324 0.000003536 10 1 -0.000147296 -0.000005807 -0.000327373 11 1 -0.000147291 0.000005777 -0.000327365 12 1 -0.000055149 0.000004326 0.000003542 13 1 -0.000028053 0.000034462 0.000247719 14 1 -0.000028055 -0.000034442 0.000247735 15 16 0.001815196 -0.000000017 0.000033277 16 8 -0.000360672 -0.000000257 -0.003366722 17 8 0.004253249 0.000000015 0.000457395 18 1 -0.000068393 -0.000127418 0.000181002 19 1 -0.000068389 0.000127446 0.000181001 ------------------------------------------------------------------- Cartesian Forces: Max 0.004253249 RMS 0.001025340 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 = 0.003483343 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.30173 # 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 -0.688516 -0.713038 -0.434394 2 6 0 -0.688501 0.713016 -0.434450 3 6 0 -1.843378 1.414285 -0.110582 4 6 0 -2.992255 0.697388 0.260937 5 6 0 -2.992269 -0.697307 0.260990 6 6 0 -1.843408 -1.414257 -0.110474 7 6 0 0.674238 -1.310000 -0.584476 8 6 0 0.674264 1.309940 -0.584580 9 1 0 -1.850420 2.502328 -0.106711 10 1 0 -3.886314 1.241136 0.564428 11 1 0 -3.886341 -1.241013 0.564522 12 1 0 -1.850473 -2.502299 -0.106519 13 1 0 0.777391 -2.282585 -0.071233 14 1 0 0.777437 2.282564 -0.071417 15 16 0 1.659103 -0.000011 0.136258 16 8 0 3.005967 -0.000043 -0.379981 17 8 0 1.461922 0.000047 1.568331 18 1 0 0.935559 -1.525448 -1.636526 19 1 0 0.935589 1.525297 -1.636649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426054 0.000000 3 C 2.442144 1.389392 0.000000 4 C 2.789265 2.406467 1.404238 0.000000 5 C 2.406468 2.789264 2.432455 1.394695 0.000000 6 C 1.389392 2.442143 2.828543 2.432456 1.404238 7 C 1.495321 2.443801 3.739612 4.264680 3.812280 8 C 2.443801 1.495321 2.563998 3.812280 4.264680 9 H 3.434526 2.158495 1.088072 2.167201 3.417117 10 H 3.878447 3.391559 2.158520 1.089546 2.156143 11 H 3.391559 3.878447 3.417612 2.156143 1.089546 12 H 2.158495 3.434526 3.916593 3.417117 2.167201 13 H 2.178129 3.354757 4.531758 4.816721 4.102904 14 H 3.354758 2.178130 2.761180 4.102904 4.816722 15 S 2.519001 2.519000 3.785306 4.705001 4.705002 16 O 3.763047 3.763046 5.058562 6.072549 6.072550 17 O 3.023869 3.023868 3.967850 4.694173 4.694174 18 H 2.177787 3.015508 4.323544 4.895824 4.440070 19 H 3.015506 2.177786 3.172359 4.440070 4.895822 6 7 8 9 10 6 C 0.000000 7 C 2.563998 0.000000 8 C 3.739612 2.619940 0.000000 9 H 3.916593 4.597390 2.832698 0.000000 10 H 3.417612 5.350412 4.703597 2.487147 0.000000 11 H 2.158520 4.703598 5.350412 4.313714 2.482148 12 H 1.088072 2.832699 4.597391 5.004627 4.313714 13 H 2.761181 1.104527 3.630481 5.459124 5.879696 14 H 4.531759 3.630481 1.104527 2.637267 4.820732 15 S 3.785307 1.790388 1.790387 4.317115 5.698721 16 O 5.058564 2.682306 2.682304 5.470012 7.066539 17 O 3.967852 2.640312 2.640313 4.476470 5.581376 18 H 3.172359 1.105223 3.035505 5.130789 5.979018 19 H 4.323542 3.035504 1.105223 3.325228 5.308130 11 12 13 14 15 11 H 0.000000 12 H 2.487147 0.000000 13 H 4.820732 2.637269 0.000000 14 H 5.879697 5.459126 4.565149 0.000000 15 S 5.698723 4.317118 2.455730 2.455730 0.000000 16 O 7.066541 5.470016 3.204976 3.204973 1.442410 17 O 5.581378 4.476474 2.892605 2.892607 1.445584 18 H 5.308130 3.325227 1.745971 4.120136 2.448109 19 H 5.979016 5.130787 4.120136 1.745971 2.448109 16 17 18 19 16 O 0.000000 17 O 2.485959 0.000000 18 H 2.862229 3.588218 0.000000 19 H 2.862227 3.588218 3.050745 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4420814 0.7337598 0.6565374 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2050895424 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.896199802959E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-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=5.17D-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 -0.000227883 0.000001074 0.001507646 2 6 -0.000227892 -0.000000905 0.001507654 3 6 -0.000667636 -0.000049455 -0.000056530 4 6 -0.001308765 0.000009607 -0.002052301 5 6 -0.001308734 -0.000009777 -0.002052263 6 6 -0.000667584 0.000049466 -0.000056495 7 6 -0.000276246 -0.000203413 0.001860372 8 6 -0.000276240 0.000203619 0.001860416 9 1 -0.000054396 -0.000004220 -0.000000393 10 1 -0.000138656 -0.000005516 -0.000314353 11 1 -0.000138651 0.000005489 -0.000314346 12 1 -0.000054387 0.000004222 -0.000000387 13 1 -0.000028522 0.000034445 0.000240190 14 1 -0.000028523 -0.000034425 0.000240204 15 16 0.001731668 -0.000000014 0.000091559 16 8 -0.000414678 -0.000000227 -0.003268968 17 8 0.004216059 0.000000007 0.000453419 18 1 -0.000064469 -0.000121441 0.000177290 19 1 -0.000064466 0.000121468 0.000177288 ------------------------------------------------------------------- Cartesian Forces: Max 0.004216059 RMS 0.000998840 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 = 0.003479198 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.54604 # 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 -0.689605 -0.712975 -0.426739 2 6 0 -0.689590 0.712954 -0.426795 3 6 0 -1.846759 1.414146 -0.110956 4 6 0 -2.998957 0.697374 0.250443 5 6 0 -2.998971 -0.697293 0.250496 6 6 0 -1.846788 -1.414118 -0.110848 7 6 0 0.672765 -1.311004 -0.574882 8 6 0 0.672791 1.310945 -0.574987 9 1 0 -1.853731 2.502199 -0.106846 10 1 0 -3.895736 1.241182 0.545671 11 1 0 -3.895762 -1.241061 0.545766 12 1 0 -1.853784 -2.502170 -0.106653 13 1 0 0.775612 -2.280933 -0.056282 14 1 0 0.775658 2.280913 -0.056465 15 16 0 1.662357 -0.000011 0.136454 16 8 0 3.004393 -0.000044 -0.392631 17 8 0 1.478266 0.000047 1.570220 18 1 0 0.931792 -1.532983 -1.626270 19 1 0 0.931822 1.532833 -1.626393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425929 0.000000 3 C 2.442001 1.389411 0.000000 4 C 2.789402 2.406671 1.404255 0.000000 5 C 2.406671 2.789402 2.432369 1.394667 0.000000 6 C 1.389411 2.442000 2.828265 2.432369 1.404255 7 C 1.495205 2.444249 3.740277 4.265711 3.813075 8 C 2.444249 1.495205 2.564002 3.813075 4.265710 9 H 3.434365 2.158469 1.088083 2.167162 3.417019 10 H 3.878606 3.391767 2.158561 1.089541 2.156155 11 H 3.391767 3.878606 3.417576 2.156155 1.089541 12 H 2.158469 3.434365 3.916325 3.417019 2.167162 13 H 2.177749 3.353723 4.531382 4.817858 4.104815 14 H 3.353723 2.177749 2.762485 4.104815 4.817859 15 S 2.521355 2.521354 3.791431 4.714572 4.714573 16 O 3.762320 3.762319 5.060923 6.077840 6.077841 17 O 3.032476 3.032475 3.985200 4.719491 4.719492 18 H 2.177204 3.018585 4.324592 4.893601 4.435260 19 H 3.018584 2.177204 3.167199 4.435260 4.893600 6 7 8 9 10 6 C 0.000000 7 C 2.564003 0.000000 8 C 3.740277 2.621949 0.000000 9 H 3.916325 4.598126 2.832236 0.000000 10 H 3.417576 5.351682 4.704485 2.487112 0.000000 11 H 2.158561 4.704486 5.351682 4.313674 2.482243 12 H 1.088083 2.832237 4.598126 5.004369 4.313674 13 H 2.762486 1.104665 3.630593 5.458420 5.881253 14 H 4.531383 3.630594 1.104665 2.639166 4.823436 15 S 3.791432 1.789970 1.789970 4.322398 5.709678 16 O 5.060925 2.681104 2.681102 5.472135 7.073389 17 O 3.985202 2.639915 2.639915 4.491717 5.609814 18 H 3.167198 1.105344 3.043058 5.133272 5.976483 19 H 4.324590 3.043057 1.105345 3.317831 5.301721 11 12 13 14 15 11 H 0.000000 12 H 2.487111 0.000000 13 H 4.823436 2.639168 0.000000 14 H 5.881254 5.458422 4.561845 0.000000 15 S 5.709679 4.322401 2.454805 2.454805 0.000000 16 O 7.073390 5.472138 3.206719 3.206716 1.442564 17 O 5.609816 4.491720 2.888269 2.888271 1.445536 18 H 5.301721 3.317830 1.746048 4.127283 2.447636 19 H 5.976482 5.133270 4.127282 1.746048 2.447636 16 17 18 19 16 O 0.000000 17 O 2.486332 0.000000 18 H 2.857873 3.586971 0.000000 19 H 2.857871 3.586972 3.065816 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4460925 0.7316832 0.6544486 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0938017795 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.901253931163E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-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 -0.000232158 0.000002133 0.001441628 2 6 -0.000232165 -0.000001979 0.001441634 3 6 -0.000649473 -0.000048541 -0.000078232 4 6 -0.001242559 0.000010099 -0.001984521 5 6 -0.001242533 -0.000010257 -0.001984488 6 6 -0.000649431 0.000048549 -0.000078201 7 6 -0.000273718 -0.000190841 0.001820212 8 6 -0.000273713 0.000191033 0.001820249 9 1 -0.000053230 -0.000004124 -0.000003570 10 1 -0.000130424 -0.000005275 -0.000302321 11 1 -0.000130420 0.000005249 -0.000302315 12 1 -0.000053223 0.000004125 -0.000003565 13 1 -0.000028882 0.000034713 0.000234189 14 1 -0.000028884 -0.000034695 0.000234202 15 16 0.001651241 -0.000000012 0.000133283 16 8 -0.000464984 -0.000000202 -0.003175497 17 8 0.004156335 -0.000000001 0.000438368 18 1 -0.000060891 -0.000117165 0.000174474 19 1 -0.000060888 0.000117189 0.000174472 ------------------------------------------------------------------- Cartesian Forces: Max 0.004156335 RMS 0.000972269 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 = 0.003506153 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 8.79036 # 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 -0.690740 -0.712906 -0.419202 2 6 0 -0.690726 0.712887 -0.419258 3 6 0 -1.850135 1.414006 -0.111444 4 6 0 -3.005501 0.697363 0.240003 5 6 0 -3.005515 -0.697284 0.240056 6 6 0 -1.850164 -1.413978 -0.111335 7 6 0 0.671269 -1.311981 -0.565222 8 6 0 0.671295 1.311922 -0.565326 9 1 0 -1.857057 2.502069 -0.107164 10 1 0 -3.904877 1.241229 0.527096 11 1 0 -3.904903 -1.241109 0.527190 12 1 0 -1.857109 -2.502040 -0.106971 13 1 0 0.773765 -2.279211 -0.041252 14 1 0 0.773811 2.279192 -0.041434 15 16 0 1.665545 -0.000011 0.136724 16 8 0 3.002583 -0.000045 -0.405276 17 8 0 1.494803 0.000047 1.572094 18 1 0 0.928133 -1.540499 -1.615872 19 1 0 0.928163 1.540351 -1.615995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425793 0.000000 3 C 2.441857 1.389442 0.000000 4 C 2.789539 2.406875 1.404265 0.000000 5 C 2.406875 2.789539 2.432283 1.394647 0.000000 6 C 1.389442 2.441857 2.827983 2.432283 1.404265 7 C 1.495085 2.444672 3.740908 4.266671 3.813799 8 C 2.444672 1.495085 2.563989 3.813799 4.266671 9 H 3.434199 2.158449 1.088093 2.167120 3.416925 10 H 3.878763 3.391976 2.158599 1.089537 2.156172 11 H 3.391976 3.878762 3.417537 2.156172 1.089537 12 H 2.158449 3.434199 3.916054 3.416925 2.167120 13 H 2.177368 3.352651 4.530963 4.818915 4.106652 14 H 3.352651 2.177368 2.763791 4.106652 4.818916 15 S 2.523757 2.523757 3.797504 4.723945 4.723946 16 O 3.761516 3.761515 5.063077 6.082748 6.082749 17 O 3.041408 3.041407 4.002773 4.744834 4.744835 18 H 2.176621 3.021645 4.325642 4.891398 4.430471 19 H 3.021644 2.176621 3.162053 4.430470 4.891397 6 7 8 9 10 6 C 0.000000 7 C 2.563989 0.000000 8 C 3.740908 2.623903 0.000000 9 H 3.916054 4.598828 2.831770 0.000000 10 H 3.417537 5.352864 4.705288 2.487080 0.000000 11 H 2.158599 4.705288 5.352864 4.313636 2.482338 12 H 1.088093 2.831771 4.598828 5.004109 4.313636 13 H 2.763792 1.104800 3.630618 5.457673 5.882704 14 H 4.530964 3.630619 1.104800 2.641110 4.826046 15 S 3.797505 1.789574 1.789574 4.327656 5.720373 16 O 5.063078 2.679885 2.679884 5.474079 7.079765 17 O 4.002775 2.639649 2.639649 4.507215 5.638182 18 H 3.162053 1.105471 3.050561 5.135741 5.973969 19 H 4.325640 3.050560 1.105471 3.310426 5.295337 11 12 13 14 15 11 H 0.000000 12 H 2.487080 0.000000 13 H 4.826046 2.641111 0.000000 14 H 5.882705 5.457675 4.558403 0.000000 15 S 5.720373 4.327658 2.453914 2.453914 0.000000 16 O 7.079766 5.474081 3.208541 3.208539 1.442718 17 O 5.638184 4.507218 2.884059 2.884060 1.445489 18 H 5.295336 3.310425 1.746125 4.134333 2.447135 19 H 5.973968 5.135739 4.134332 1.746125 2.447135 16 17 18 19 16 O 0.000000 17 O 2.486642 0.000000 18 H 2.853398 3.585739 0.000000 19 H 2.853397 3.585739 3.080850 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4499223 0.7296318 0.6524017 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9831024647 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.chk" B after Tr= -0.000388 0.000000 0.000160 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.906167766748E-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=3.78D-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=1.46D-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 -0.000233383 0.000002839 0.001381364 2 6 -0.000233389 -0.000002697 0.001381369 3 6 -0.000629023 -0.000047634 -0.000095521 4 6 -0.001178586 0.000010487 -0.001920298 5 6 -0.001178565 -0.000010635 -0.001920269 6 6 -0.000628988 0.000047641 -0.000095494 7 6 -0.000269675 -0.000181857 0.001783232 8 6 -0.000269670 0.000182039 0.001783261 9 1 -0.000051780 -0.000004035 -0.000006103 10 1 -0.000122589 -0.000005076 -0.000291123 11 1 -0.000122586 0.000005052 -0.000291118 12 1 -0.000051774 0.000004035 -0.000006099 13 1 -0.000029121 0.000035167 0.000229101 14 1 -0.000029123 -0.000035149 0.000229112 15 16 0.001573894 -0.000000011 0.000162950 16 8 -0.000511523 -0.000000180 -0.003084600 17 8 0.004081117 -0.000000007 0.000415858 18 1 -0.000057619 -0.000113942 0.000172191 19 1 -0.000057617 0.000113965 0.000172188 ------------------------------------------------------------------- Cartesian Forces: Max 0.004081117 RMS 0.000945710 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 = 0.003555885 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 9.03467 # 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 -0.691910 -0.712834 -0.411766 2 6 0 -0.691895 0.712815 -0.411821 3 6 0 -1.853495 1.413864 -0.112028 4 6 0 -3.011887 0.697356 0.229606 5 6 0 -3.011901 -0.697277 0.229659 6 6 0 -1.853524 -1.413836 -0.111919 7 6 0 0.669754 -1.312943 -0.555482 8 6 0 0.669780 1.312886 -0.555587 9 1 0 -1.860379 2.501937 -0.107640 10 1 0 -3.913747 1.241276 0.508675 11 1 0 -3.913773 -1.241157 0.508769 12 1 0 -1.860431 -2.501909 -0.107446 13 1 0 0.771856 -2.277414 -0.026096 14 1 0 0.771902 2.277397 -0.026278 15 16 0 1.668665 -0.000011 0.137052 16 8 0 3.000540 -0.000046 -0.417916 17 8 0 1.511484 0.000047 1.573924 18 1 0 0.924573 -1.548048 -1.605313 19 1 0 0.924604 1.547901 -1.605436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425648 0.000000 3 C 2.441714 1.389482 0.000000 4 C 2.789675 2.407079 1.404268 0.000000 5 C 2.407079 2.789675 2.432195 1.394633 0.000000 6 C 1.389482 2.441714 2.827700 2.432196 1.404268 7 C 1.494963 2.445081 3.741513 4.267569 3.814456 8 C 2.445081 1.494963 2.563954 3.814456 4.267569 9 H 3.434030 2.158435 1.088104 2.167076 3.416833 10 H 3.878916 3.392184 2.158634 1.089532 2.156192 11 H 3.392184 3.878916 3.417495 2.156192 1.089532 12 H 2.158435 3.434030 3.915782 3.416833 2.167076 13 H 2.176985 3.351540 4.530495 4.819891 4.108413 14 H 3.351540 2.176985 2.765095 4.108414 4.819892 15 S 2.526189 2.526188 3.803511 4.733123 4.733123 16 O 3.760623 3.760623 5.065013 6.087276 6.087276 17 O 3.050592 3.050591 4.020498 4.770149 4.770150 18 H 2.176041 3.024714 4.326718 4.889221 4.425694 19 H 3.024713 2.176041 3.156908 4.425694 4.889220 6 7 8 9 10 6 C 0.000000 7 C 2.563954 0.000000 8 C 3.741513 2.625829 0.000000 9 H 3.915782 4.599506 2.831291 0.000000 10 H 3.417495 5.353966 4.706007 2.487053 0.000000 11 H 2.158634 4.706008 5.353966 4.313600 2.482433 12 H 1.088104 2.831291 4.599506 5.003846 4.313600 13 H 2.765095 1.104933 3.630569 5.456877 5.884049 14 H 4.530496 3.630569 1.104933 2.643093 4.828564 15 S 3.803512 1.789195 1.789195 4.332871 5.730814 16 O 5.065014 2.678654 2.678653 5.475831 7.085677 17 O 4.020499 2.639475 2.639475 4.522895 5.666440 18 H 3.156907 1.105600 3.058069 5.138226 5.971484 19 H 4.326717 3.058069 1.105600 3.302985 5.288963 11 12 13 14 15 11 H 0.000000 12 H 2.487053 0.000000 13 H 4.828564 2.643095 0.000000 14 H 5.884050 5.456878 4.554811 0.000000 15 S 5.730814 4.332873 2.453049 2.453049 0.000000 16 O 7.085677 5.475833 3.210446 3.210444 1.442872 17 O 5.666442 4.522897 2.879921 2.879922 1.445444 18 H 5.288962 3.302984 1.746202 4.141339 2.446615 19 H 5.971483 5.138225 4.141338 1.746202 2.446615 16 17 18 19 16 O 0.000000 17 O 2.486909 0.000000 18 H 2.848835 3.584496 0.000000 19 H 2.848834 3.584497 3.095950 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4535888 0.7276115 0.6503976 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8734578107 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.910943847065E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-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 -0.000232474 0.000003281 0.001325724 2 6 -0.000232479 -0.000003149 0.001325728 3 6 -0.000607132 -0.000046737 -0.000109138 4 6 -0.001116999 0.000010800 -0.001859067 5 6 -0.001116983 -0.000010940 -0.001859041 6 6 -0.000607104 0.000046741 -0.000109113 7 6 -0.000264581 -0.000175108 0.001747944 8 6 -0.000264576 0.000175279 0.001747968 9 1 -0.000050137 -0.000003951 -0.000008098 10 1 -0.000115131 -0.000004911 -0.000280627 11 1 -0.000115129 0.000004889 -0.000280622 12 1 -0.000050132 0.000003952 -0.000008094 13 1 -0.000029237 0.000035736 0.000224523 14 1 -0.000029239 -0.000035719 0.000224533 15 16 0.001499562 -0.000000010 0.000183804 16 8 -0.000554335 -0.000000162 -0.002995253 17 8 0.003995337 -0.000000013 0.000388424 18 1 -0.000054618 -0.000111346 0.000170204 19 1 -0.000054615 0.000111367 0.000170200 ------------------------------------------------------------------- Cartesian Forces: Max 0.003995337 RMS 0.000919251 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 = 0.003627927 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 9.27899 # 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 -0.693105 -0.712757 -0.404416 2 6 0 -0.693090 0.712739 -0.404471 3 6 0 -1.856828 1.413722 -0.112697 4 6 0 -3.018116 0.697352 0.219244 5 6 0 -3.018131 -0.697274 0.219298 6 6 0 -1.856857 -1.413694 -0.112588 7 6 0 0.668226 -1.313900 -0.545657 8 6 0 0.668253 1.313843 -0.545761 9 1 0 -1.863685 2.501805 -0.108247 10 1 0 -3.922357 1.241322 0.490385 11 1 0 -3.922382 -1.241205 0.490480 12 1 0 -1.863736 -2.501776 -0.108054 13 1 0 0.769890 -2.275539 -0.010787 14 1 0 0.769936 2.275523 -0.010968 15 16 0 1.671720 -0.000011 0.137426 16 8 0 2.998266 -0.000046 -0.430551 17 8 0 1.528272 0.000047 1.575691 18 1 0 0.921105 -1.555662 -1.594582 19 1 0 0.921136 1.555517 -1.594706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425496 0.000000 3 C 2.441571 1.389531 0.000000 4 C 2.789810 2.407281 1.404265 0.000000 5 C 2.407281 2.789809 2.432108 1.394625 0.000000 6 C 1.389531 2.441570 2.827416 2.432108 1.404265 7 C 1.494839 2.445482 3.742095 4.268410 3.815051 8 C 2.445482 1.494839 2.563894 3.815050 4.268410 9 H 3.433859 2.158425 1.088114 2.167029 3.416744 10 H 3.879067 3.392393 2.158666 1.089528 2.156216 11 H 3.392393 3.879067 3.417451 2.156216 1.089528 12 H 2.158425 3.433859 3.915507 3.416744 2.167029 13 H 2.176599 3.350388 4.529976 4.820786 4.110104 14 H 3.350389 2.176599 2.766394 4.110105 4.820787 15 S 2.528635 2.528635 3.809443 4.742107 4.742107 16 O 3.759635 3.759635 5.066726 6.091425 6.091425 17 O 3.059972 3.059971 4.038321 4.795397 4.795398 18 H 2.175468 3.027811 4.327834 4.887075 4.420924 19 H 3.027810 2.175468 3.151752 4.420924 4.887075 6 7 8 9 10 6 C 0.000000 7 C 2.563894 0.000000 8 C 3.742095 2.627743 0.000000 9 H 3.915507 4.600164 2.830792 0.000000 10 H 3.417451 5.354997 4.706650 2.487028 0.000000 11 H 2.158666 4.706650 5.354997 4.313564 2.482526 12 H 1.088114 2.830792 4.600164 5.003582 4.313564 13 H 2.766395 1.105066 3.630453 5.456027 5.885292 14 H 4.529976 3.630453 1.105066 2.645113 4.830997 15 S 3.809444 1.788828 1.788828 4.338033 5.741009 16 O 5.066727 2.677414 2.677413 5.477382 7.091131 17 O 4.038322 2.639366 2.639366 4.538702 5.694560 18 H 3.151752 1.105731 3.065619 5.140748 5.969031 19 H 4.327832 3.065619 1.105731 3.295489 5.282589 11 12 13 14 15 11 H 0.000000 12 H 2.487028 0.000000 13 H 4.830997 2.645115 0.000000 14 H 5.885293 5.456028 4.551062 0.000000 15 S 5.741010 4.338035 2.452201 2.452201 0.000000 16 O 7.091132 5.477383 3.212434 3.212432 1.443025 17 O 5.694561 4.538705 2.875821 2.875822 1.445401 18 H 5.282589 3.295488 1.746280 4.148333 2.446084 19 H 5.969030 5.140747 4.148333 1.746280 2.446083 16 17 18 19 16 O 0.000000 17 O 2.487145 0.000000 18 H 2.844206 3.583227 0.000000 19 H 2.844205 3.583227 3.111179 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4571064 0.7256263 0.6484367 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7651892574 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.915584428397E-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=1.14D-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=4.54D-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 -0.000230067 0.000003519 0.001273852 2 6 -0.000230072 -0.000003396 0.001273854 3 6 -0.000584402 -0.000045844 -0.000119732 4 6 -0.001057838 0.000011051 -0.001800358 5 6 -0.001057824 -0.000011183 -0.001800335 6 6 -0.000584379 0.000045848 -0.000119710 7 6 -0.000258765 -0.000169706 0.001713430 8 6 -0.000258761 0.000169868 0.001713448 9 1 -0.000048365 -0.000003871 -0.000009647 10 1 -0.000108031 -0.000004774 -0.000270721 11 1 -0.000108029 0.000004752 -0.000270717 12 1 -0.000048361 0.000003871 -0.000009644 13 1 -0.000029239 0.000036373 0.000220198 14 1 -0.000029240 -0.000036356 0.000220207 15 16 0.001428149 -0.000000008 0.000198173 16 8 -0.000593514 -0.000000147 -0.002906880 17 8 0.003902438 -0.000000018 0.000357864 18 1 -0.000051852 -0.000109099 0.000168360 19 1 -0.000051850 0.000109119 0.000168356 ------------------------------------------------------------------- Cartesian Forces: Max 0.003902438 RMS 0.000892970 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 = 0.003717185 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 9.52331 # 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 -0.694319 -0.712678 -0.397141 2 6 0 -0.694304 0.712661 -0.397196 3 6 0 -1.860128 1.413579 -0.113438 4 6 0 -3.024191 0.697350 0.208912 5 6 0 -3.024206 -0.697273 0.208966 6 6 0 -1.860157 -1.413551 -0.113329 7 6 0 0.666689 -1.314855 -0.535742 8 6 0 0.666715 1.314799 -0.535846 9 1 0 -1.866965 2.501673 -0.108967 10 1 0 -3.930714 1.241367 0.472207 11 1 0 -3.930740 -1.241251 0.472302 12 1 0 -1.867016 -2.501644 -0.108773 13 1 0 0.767872 -2.273581 0.004692 14 1 0 0.767918 2.273567 0.004511 15 16 0 1.674711 -0.000011 0.137835 16 8 0 2.995765 -0.000047 -0.443178 17 8 0 1.545140 0.000047 1.577377 18 1 0 0.917722 -1.563361 -1.583674 19 1 0 0.917753 1.563217 -1.583798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425339 0.000000 3 C 2.441428 1.389587 0.000000 4 C 2.789944 2.407483 1.404257 0.000000 5 C 2.407483 2.789943 2.432019 1.394622 0.000000 6 C 1.389587 2.441428 2.827131 2.432019 1.404257 7 C 1.494713 2.445877 3.742659 4.269200 3.815586 8 C 2.445877 1.494713 2.563810 3.815586 4.269200 9 H 3.433685 2.158419 1.088124 2.166980 3.416656 10 H 3.879216 3.392601 2.158695 1.089524 2.156242 11 H 3.392601 3.879216 3.417404 2.156242 1.089524 12 H 2.158419 3.433685 3.915232 3.416656 2.166980 13 H 2.176210 3.349196 4.529403 4.821606 4.111731 14 H 3.349197 2.176210 2.767691 4.111731 4.821606 15 S 2.531086 2.531085 3.815294 4.750899 4.750900 16 O 3.758547 3.758547 5.068211 6.095199 6.095200 17 O 3.069507 3.069507 4.056203 4.820552 4.820552 18 H 2.174902 3.030946 4.328998 4.884963 4.416159 19 H 3.030945 2.174902 3.146581 4.416159 4.884962 6 7 8 9 10 6 C 0.000000 7 C 2.563810 0.000000 8 C 3.742659 2.629654 0.000000 9 H 3.915232 4.600806 2.830270 0.000000 10 H 3.417404 5.355964 4.707220 2.487005 0.000000 11 H 2.158695 4.707220 5.355964 4.313528 2.482619 12 H 1.088124 2.830270 4.600806 5.003317 4.313528 13 H 2.767692 1.105198 3.630274 5.455120 5.886438 14 H 4.529404 3.630274 1.105198 2.647171 4.833355 15 S 3.815294 1.788471 1.788471 4.343133 5.750967 16 O 5.068212 2.676170 2.676169 5.478726 7.096136 17 O 4.056205 2.639302 2.639302 4.554596 5.722522 18 H 3.146581 1.105864 3.073232 5.143320 5.966614 19 H 4.328997 3.073232 1.105864 3.287929 5.276209 11 12 13 14 15 11 H 0.000000 12 H 2.487005 0.000000 13 H 4.833355 2.647172 0.000000 14 H 5.886438 5.455121 4.547148 0.000000 15 S 5.750967 4.343134 2.451368 2.451368 0.000000 16 O 7.096137 5.478727 3.214507 3.214506 1.443177 17 O 5.722523 4.554599 2.871736 2.871737 1.445361 18 H 5.276208 3.287928 1.746360 4.155333 2.445545 19 H 5.966613 5.143319 4.155332 1.746360 2.445545 16 17 18 19 16 O 0.000000 17 O 2.487359 0.000000 18 H 2.839532 3.581918 0.000000 19 H 2.839532 3.581919 3.126578 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4604868 0.7236784 0.6465191 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6585174998 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.chk" B after Tr= -0.000368 0.000000 0.000181 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.920091615492E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-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=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.58D-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 -0.000226599 0.000003613 0.001225086 2 6 -0.000226603 -0.000003498 0.001225086 3 6 -0.000561279 -0.000044961 -0.000127847 4 6 -0.001001061 0.000011266 -0.001743788 5 6 -0.001001050 -0.000011392 -0.001743770 6 6 -0.000561260 0.000044963 -0.000127829 7 6 -0.000252460 -0.000165078 0.001679137 8 6 -0.000252456 0.000165234 0.001679151 9 1 -0.000046515 -0.000003794 -0.000010835 10 1 -0.000101266 -0.000004658 -0.000261312 11 1 -0.000101264 0.000004638 -0.000261310 12 1 -0.000046513 0.000003794 -0.000010833 13 1 -0.000029135 0.000037044 0.000215969 14 1 -0.000029137 -0.000037026 0.000215976 15 16 0.001359548 -0.000000007 0.000207739 16 8 -0.000629199 -0.000000133 -0.002819191 17 8 0.003804833 -0.000000022 0.000325443 18 1 -0.000049292 -0.000107026 0.000166566 19 1 -0.000049290 0.000107043 0.000166561 ------------------------------------------------------------------- Cartesian Forces: Max 0.003804833 RMS 0.000866925 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 = 0.003821912 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 9.76762 # 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 -0.695547 -0.712597 -0.389931 2 6 0 -0.695533 0.712580 -0.389987 3 6 0 -1.863390 1.413437 -0.114244 4 6 0 -3.030114 0.697350 0.198604 5 6 0 -3.030129 -0.697274 0.198658 6 6 0 -1.863419 -1.413408 -0.114134 7 6 0 0.665143 -1.315812 -0.525736 8 6 0 0.665169 1.315757 -0.525840 9 1 0 -1.870211 2.501540 -0.109782 10 1 0 -3.938828 1.241412 0.454125 11 1 0 -3.938853 -1.241297 0.454220 12 1 0 -1.870262 -2.501511 -0.109589 13 1 0 0.765807 -2.271539 0.020348 14 1 0 0.765852 2.271525 0.020168 15 16 0 1.677638 -0.000011 0.138274 16 8 0 2.993038 -0.000048 -0.455793 17 8 0 1.562068 0.000047 1.578970 18 1 0 0.914417 -1.571156 -1.572584 19 1 0 0.914448 1.571013 -1.572708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425177 0.000000 3 C 2.441286 1.389649 0.000000 4 C 2.790077 2.407684 1.404243 0.000000 5 C 2.407684 2.790077 2.431930 1.394624 0.000000 6 C 1.389649 2.441286 2.826845 2.431930 1.404243 7 C 1.494587 2.446271 3.743208 4.269943 3.816067 8 C 2.446271 1.494587 2.563702 3.816067 4.269943 9 H 3.433511 2.158416 1.088134 2.166929 3.416570 10 H 3.879362 3.392809 2.158721 1.089521 2.156270 11 H 3.392809 3.879362 3.417355 2.156270 1.089521 12 H 2.158416 3.433511 3.914957 3.416570 2.166929 13 H 2.175818 3.347963 4.528778 4.822353 4.113299 14 H 3.347963 2.175818 2.768989 4.113299 4.822354 15 S 2.533533 2.533532 3.821057 4.759504 4.759505 16 O 3.757356 3.757356 5.069466 6.098603 6.098604 17 O 3.079166 3.079165 4.074114 4.845594 4.845595 18 H 2.174345 3.034126 4.330215 4.882883 4.411395 19 H 3.034126 2.174345 3.141390 4.411395 4.882883 6 7 8 9 10 6 C 0.000000 7 C 2.563702 0.000000 8 C 3.743208 2.631569 0.000000 9 H 3.914957 4.601436 2.829724 0.000000 10 H 3.417355 5.356871 4.707722 2.486984 0.000000 11 H 2.158721 4.707723 5.356872 4.313492 2.482709 12 H 1.088134 2.829724 4.601436 5.003051 4.313492 13 H 2.768989 1.105330 3.630033 5.454154 5.887493 14 H 4.528779 3.630033 1.105330 2.649268 4.835646 15 S 3.821058 1.788123 1.788123 4.348163 5.760693 16 O 5.069467 2.674925 2.674924 5.479859 7.100700 17 O 4.074115 2.639270 2.639270 4.570546 5.750315 18 H 3.141390 1.105997 3.080919 5.145949 5.964233 19 H 4.330214 3.080919 1.105997 3.280298 5.269817 11 12 13 14 15 11 H 0.000000 12 H 2.486984 0.000000 13 H 4.835646 2.649269 0.000000 14 H 5.887494 5.454155 4.543064 0.000000 15 S 5.760693 4.348164 2.450547 2.450547 0.000000 16 O 7.100700 5.479860 3.216666 3.216666 1.443327 17 O 5.750316 4.570548 2.867653 2.867654 1.445324 18 H 5.269817 3.280297 1.746441 4.162346 2.445002 19 H 5.964232 5.145948 4.162346 1.746441 2.445002 16 17 18 19 16 O 0.000000 17 O 2.487557 0.000000 18 H 2.834831 3.580562 0.000000 19 H 2.834831 3.580562 3.142168 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4637391 0.7217694 0.6446446 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5535939657 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.chk" B after Tr= -0.000361 0.000000 0.000188 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.924467429558E-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=9.88D-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 -0.000222427 0.000003517 0.001178918 2 6 -0.000222430 -0.000003409 0.001178918 3 6 -0.000537977 -0.000044082 -0.000133959 4 6 -0.000946646 0.000011370 -0.001689048 5 6 -0.000946638 -0.000011491 -0.001689033 6 6 -0.000537962 0.000044084 -0.000133945 7 6 -0.000245818 -0.000160866 0.001644760 8 6 -0.000245815 0.000161014 0.001644768 9 1 -0.000044625 -0.000003719 -0.000011728 10 1 -0.000094815 -0.000004561 -0.000252322 11 1 -0.000094814 0.000004541 -0.000252320 12 1 -0.000044623 0.000003719 -0.000011726 13 1 -0.000028941 0.000037725 0.000211740 14 1 -0.000028942 -0.000037708 0.000211747 15 16 0.001293630 -0.000000007 0.000213737 16 8 -0.000661548 -0.000000121 -0.002732080 17 8 0.003704214 -0.000000024 0.000292053 18 1 -0.000046914 -0.000105015 0.000164762 19 1 -0.000046911 0.000105032 0.000164757 ------------------------------------------------------------------- Cartesian Forces: Max 0.003704214 RMS 0.000841165 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 = 0.003940336 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 10.01194 # 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 -0.696787 -0.712514 -0.382781 2 6 0 -0.696772 0.712498 -0.382836 3 6 0 -1.866609 1.413294 -0.115105 4 6 0 -3.035887 0.697352 0.188315 5 6 0 -3.035902 -0.697276 0.188369 6 6 0 -1.866637 -1.413266 -0.114995 7 6 0 0.663592 -1.316772 -0.515639 8 6 0 0.663619 1.316718 -0.515743 9 1 0 -1.873417 2.501407 -0.110679 10 1 0 -3.946704 1.241456 0.436126 11 1 0 -3.946730 -1.241343 0.436222 12 1 0 -1.873467 -2.501379 -0.110485 13 1 0 0.763699 -2.269408 0.036185 14 1 0 0.763744 2.269395 0.036006 15 16 0 1.680502 -0.000011 0.138737 16 8 0 2.990088 -0.000048 -0.468393 17 8 0 1.579041 0.000046 1.580461 18 1 0 0.911184 -1.579051 -1.561312 19 1 0 0.911216 1.578909 -1.561437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425012 0.000000 3 C 2.441146 1.389717 0.000000 4 C 2.790209 2.407883 1.404225 0.000000 5 C 2.407883 2.790209 2.431841 1.394628 0.000000 6 C 1.389717 2.441146 2.826560 2.431841 1.404225 7 C 1.494460 2.446664 3.743742 4.270644 3.816498 8 C 2.446664 1.494460 2.563570 3.816498 4.270644 9 H 3.433335 2.158416 1.088144 2.166876 3.416486 10 H 3.879507 3.393015 2.158745 1.089517 2.156300 11 H 3.393015 3.879507 3.417303 2.156300 1.089517 12 H 2.158416 3.433335 3.914681 3.416486 2.166876 13 H 2.175424 3.346687 4.528101 4.823034 4.114817 14 H 3.346688 2.175424 2.770289 4.114817 4.823035 15 S 2.535970 2.535969 3.826730 4.767924 4.767924 16 O 3.756060 3.756060 5.070489 6.101640 6.101641 17 O 3.088924 3.088924 4.092030 4.870510 4.870510 18 H 2.173797 3.037355 4.331487 4.880838 4.406631 19 H 3.037354 2.173797 3.136178 4.406631 4.880837 6 7 8 9 10 6 C 0.000000 7 C 2.563570 0.000000 8 C 3.743742 2.633490 0.000000 9 H 3.914681 4.602054 2.829154 0.000000 10 H 3.417303 5.357726 4.708163 2.486965 0.000000 11 H 2.158745 4.708163 5.357726 4.313457 2.482799 12 H 1.088144 2.829154 4.602054 5.002786 4.313457 13 H 2.770289 1.105462 3.629729 5.453130 5.888465 14 H 4.528101 3.629730 1.105462 2.651408 4.837880 15 S 3.826730 1.787784 1.787784 4.353118 5.770193 16 O 5.070489 2.673682 2.673682 5.480777 7.104828 17 O 4.092031 2.639260 2.639260 4.586526 5.777928 18 H 3.136178 1.106130 3.088686 5.148638 5.961887 19 H 4.331486 3.088685 1.106130 3.272595 5.263413 11 12 13 14 15 11 H 0.000000 12 H 2.486965 0.000000 13 H 4.837880 2.651409 0.000000 14 H 5.888465 5.453130 4.538803 0.000000 15 S 5.770194 4.353119 2.449735 2.449735 0.000000 16 O 7.104828 5.480778 3.218913 3.218913 1.443476 17 O 5.777929 4.586528 2.863563 2.863563 1.445290 18 H 5.263413 3.272594 1.746523 4.169376 2.444459 19 H 5.961887 5.148637 4.169376 1.746523 2.444459 16 17 18 19 16 O 0.000000 17 O 2.487742 0.000000 18 H 2.830117 3.579151 0.000000 19 H 2.830117 3.579151 3.157960 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4668712 0.7199002 0.6428128 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4505221944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.928713845379E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-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=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.13D-08 Max=9.41D-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 -0.000217694 0.000003382 0.001134938 2 6 -0.000217696 -0.000003280 0.001134939 3 6 -0.000514846 -0.000043212 -0.000138416 4 6 -0.000894433 0.000011497 -0.001635900 5 6 -0.000894426 -0.000011612 -0.001635887 6 6 -0.000514835 0.000043213 -0.000138404 7 6 -0.000238958 -0.000156846 0.001610138 8 6 -0.000238955 0.000156988 0.001610142 9 1 -0.000042720 -0.000003646 -0.000012386 10 1 -0.000088660 -0.000004477 -0.000243692 11 1 -0.000088659 0.000004458 -0.000243690 12 1 -0.000042718 0.000003646 -0.000012384 13 1 -0.000028668 0.000038402 0.000207460 14 1 -0.000028669 -0.000038386 0.000207466 15 16 0.001230275 -0.000000005 0.000217050 16 8 -0.000690727 -0.000000112 -0.002645541 17 8 0.003601769 -0.000000026 0.000258339 18 1 -0.000044691 -0.000103004 0.000162918 19 1 -0.000044688 0.000103020 0.000162912 ------------------------------------------------------------------- Cartesian Forces: Max 0.003601769 RMS 0.000815722 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 = 0.004072197 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 10.25626 # 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 -0.698034 -0.712430 -0.375683 2 6 0 -0.698020 0.712414 -0.375738 3 6 0 -1.869782 1.413151 -0.116016 4 6 0 -3.041512 0.697356 0.178042 5 6 0 -3.041526 -0.697281 0.178096 6 6 0 -1.869810 -1.413123 -0.115906 7 6 0 0.662037 -1.317735 -0.505452 8 6 0 0.662064 1.317682 -0.505556 9 1 0 -1.876578 2.501275 -0.111646 10 1 0 -3.954349 1.241499 0.418201 11 1 0 -3.954375 -1.241388 0.418297 12 1 0 -1.876629 -2.501246 -0.111452 13 1 0 0.761552 -2.267185 0.052203 14 1 0 0.761598 2.267174 0.052024 15 16 0 1.683304 -0.000011 0.139219 16 8 0 2.986918 -0.000049 -0.480973 17 8 0 1.596046 0.000046 1.581842 18 1 0 0.908020 -1.587048 -1.549857 19 1 0 0.908051 1.586908 -1.549982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424844 0.000000 3 C 2.441007 1.389789 0.000000 4 C 2.790340 2.408082 1.404203 0.000000 5 C 2.408082 2.790340 2.431751 1.394637 0.000000 6 C 1.389789 2.441007 2.826275 2.431751 1.404203 7 C 1.494333 2.447057 3.744264 4.271304 3.816882 8 C 2.447057 1.494332 2.563415 3.816882 4.271304 9 H 3.433159 2.158418 1.088154 2.166822 3.416404 10 H 3.879649 3.393221 2.158767 1.089514 2.156331 11 H 3.393221 3.879649 3.417250 2.156331 1.089514 12 H 2.158418 3.433159 3.914406 3.416404 2.166822 13 H 2.175027 3.345370 4.527372 4.823654 4.116292 14 H 3.345370 2.175027 2.771597 4.116292 4.823655 15 S 2.538392 2.538392 3.832309 4.776161 4.776162 16 O 3.754656 3.754656 5.071278 6.104314 6.104314 17 O 3.098763 3.098763 4.109933 4.895288 4.895289 18 H 2.173259 3.040633 4.332814 4.878826 4.401866 19 H 3.040632 2.173259 3.130943 4.401866 4.878826 6 7 8 9 10 6 C 0.000000 7 C 2.563415 0.000000 8 C 3.744264 2.635418 0.000000 9 H 3.914406 4.602661 2.828561 0.000000 10 H 3.417250 5.358530 4.708545 2.486947 0.000000 11 H 2.158767 4.708546 5.358530 4.313421 2.482887 12 H 1.088154 2.828561 4.602661 5.002521 4.313421 13 H 2.771597 1.105594 3.629362 5.452045 5.889359 14 H 4.527372 3.629362 1.105594 2.653594 4.840067 15 S 3.832309 1.787452 1.787451 4.357996 5.779474 16 O 5.071278 2.672446 2.672446 5.481479 7.108526 17 O 4.109934 2.639265 2.639265 4.602517 5.805356 18 H 3.130943 1.106263 3.096533 5.151391 5.959578 19 H 4.332814 3.096533 1.106263 3.264818 5.256995 11 12 13 14 15 11 H 0.000000 12 H 2.486947 0.000000 13 H 4.840067 2.653595 0.000000 14 H 5.889360 5.452045 4.534360 0.000000 15 S 5.779474 4.357996 2.448934 2.448934 0.000000 16 O 7.108526 5.481480 3.221248 3.221247 1.443623 17 O 5.805357 4.602519 2.859461 2.859461 1.445260 18 H 5.256995 3.264818 1.746607 4.176421 2.443917 19 H 5.959577 5.151390 4.176421 1.746607 2.443916 16 17 18 19 16 O 0.000000 17 O 2.487917 0.000000 18 H 2.825402 3.577679 0.000000 19 H 2.825402 3.577680 3.173956 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4698892 0.7180711 0.6410232 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3493736336 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.932832812996E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-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=8.93D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.43D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.75D-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 -0.000212574 0.000003190 0.001092833 2 6 -0.000212576 -0.000003093 0.001092833 3 6 -0.000491996 -0.000042349 -0.000141537 4 6 -0.000844348 0.000011622 -0.001584141 5 6 -0.000844344 -0.000011733 -0.001584131 6 6 -0.000491987 0.000042348 -0.000141528 7 6 -0.000231961 -0.000152891 0.001575212 8 6 -0.000231958 0.000153028 0.001575212 9 1 -0.000040820 -0.000003575 -0.000012855 10 1 -0.000082785 -0.000004404 -0.000235371 11 1 -0.000082784 0.000004387 -0.000235370 12 1 -0.000040819 0.000003575 -0.000012853 13 1 -0.000028327 0.000039064 0.000203101 14 1 -0.000028328 -0.000039048 0.000203106 15 16 0.001169367 -0.000000006 0.000218330 16 8 -0.000716896 -0.000000103 -0.002559634 17 8 0.003498342 -0.000000028 0.000224770 18 1 -0.000042605 -0.000100954 0.000161014 19 1 -0.000042603 0.000100969 0.000161008 ------------------------------------------------------------------- Cartesian Forces: Max 0.003498342 RMS 0.000790622 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 = 0.004216582 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 10.50057 # 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 -0.699287 -0.712345 -0.368633 2 6 0 -0.699273 0.712329 -0.368688 3 6 0 -1.872906 1.413009 -0.116972 4 6 0 -3.046991 0.697361 0.167783 5 6 0 -3.047005 -0.697287 0.167837 6 6 0 -1.872934 -1.412981 -0.116862 7 6 0 0.660480 -1.318702 -0.495177 8 6 0 0.660506 1.318650 -0.495281 9 1 0 -1.879691 2.501143 -0.112674 10 1 0 -3.961768 1.241542 0.400340 11 1 0 -3.961793 -1.241431 0.400436 12 1 0 -1.879742 -2.501114 -0.112480 13 1 0 0.759370 -2.264870 0.068399 14 1 0 0.759415 2.264860 0.068220 15 16 0 1.686045 -0.000011 0.139716 16 8 0 2.983528 -0.000049 -0.493529 17 8 0 1.613076 0.000046 1.583107 18 1 0 0.904920 -1.595148 -1.538219 19 1 0 0.904951 1.595009 -1.538345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424674 0.000000 3 C 2.440869 1.389866 0.000000 4 C 2.790470 2.408278 1.404177 0.000000 5 C 2.408278 2.790470 2.431661 1.394648 0.000000 6 C 1.389866 2.440869 2.825991 2.431661 1.404177 7 C 1.494205 2.447451 3.744774 4.271928 3.817222 8 C 2.447451 1.494205 2.563239 3.817222 4.271928 9 H 3.432983 2.158422 1.088163 2.166766 3.416323 10 H 3.879790 3.393427 2.158786 1.089510 2.156364 11 H 3.393427 3.879790 3.417194 2.156364 1.089510 12 H 2.158422 3.432983 3.914132 3.416323 2.166766 13 H 2.174629 3.344009 4.526592 4.824217 4.117729 14 H 3.344010 2.174629 2.772915 4.117729 4.824217 15 S 2.540797 2.540797 3.837792 4.784219 4.784219 16 O 3.753145 3.753145 5.071832 6.106626 6.106626 17 O 3.108667 3.108667 4.127808 4.919920 4.919920 18 H 2.172730 3.043960 4.334198 4.876848 4.397101 19 H 3.043960 2.172730 3.125687 4.397101 4.876847 6 7 8 9 10 6 C 0.000000 7 C 2.563239 0.000000 8 C 3.744774 2.637352 0.000000 9 H 3.914132 4.603259 2.827946 0.000000 10 H 3.417194 5.359289 4.708875 2.486930 0.000000 11 H 2.158786 4.708875 5.359289 4.313385 2.482973 12 H 1.088163 2.827946 4.603259 5.002257 4.313385 13 H 2.772915 1.105726 3.628929 5.450899 5.890182 14 H 4.526592 3.628929 1.105726 2.655830 4.842216 15 S 3.837793 1.787126 1.787126 4.362791 5.788538 16 O 5.071833 2.671218 2.671218 5.481963 7.111800 17 O 4.127809 2.639281 2.639281 4.618504 5.832593 18 H 3.125686 1.106396 3.104461 5.154206 5.957304 19 H 4.334198 3.104461 1.106396 3.256970 5.250562 11 12 13 14 15 11 H 0.000000 12 H 2.486930 0.000000 13 H 4.842216 2.655831 0.000000 14 H 5.890183 5.450900 4.529730 0.000000 15 S 5.788539 4.362792 2.448142 2.448142 0.000000 16 O 7.111800 5.481963 3.223671 3.223671 1.443767 17 O 5.832593 4.618505 2.855346 2.855346 1.445234 18 H 5.250562 3.256969 1.746692 4.183478 2.443376 19 H 5.957304 5.154205 4.183477 1.746692 2.443376 16 17 18 19 16 O 0.000000 17 O 2.488083 0.000000 18 H 2.820697 3.576145 0.000000 19 H 2.820697 3.576145 3.190157 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4727985 0.7162824 0.6392755 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2501969959 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936826270079E-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=1.17D-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=3.75D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.06D-08 Max=8.44D-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 -0.000207162 0.000002981 0.001052348 2 6 -0.000207163 -0.000002889 0.001052349 3 6 -0.000469556 -0.000041494 -0.000143564 4 6 -0.000796287 0.000011751 -0.001533624 5 6 -0.000796282 -0.000011858 -0.001533612 6 6 -0.000469548 0.000041493 -0.000143555 7 6 -0.000224886 -0.000148934 0.001539972 8 6 -0.000224883 0.000149065 0.001539970 9 1 -0.000038939 -0.000003505 -0.000013172 10 1 -0.000077173 -0.000004341 -0.000227319 11 1 -0.000077172 0.000004324 -0.000227317 12 1 -0.000038938 0.000003505 -0.000013170 13 1 -0.000027930 0.000039704 0.000198651 14 1 -0.000027932 -0.000039688 0.000198657 15 16 0.001110793 -0.000000003 0.000218066 16 8 -0.000740210 -0.000000098 -0.002474446 17 8 0.003394545 -0.000000029 0.000191685 18 1 -0.000040639 -0.000098845 0.000159043 19 1 -0.000040637 0.000098860 0.000159037 ------------------------------------------------------------------- Cartesian Forces: Max 0.003394545 RMS 0.000765884 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 = 0.004373032 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 10.74489 # 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 -0.700545 -0.712258 -0.361627 2 6 0 -0.700530 0.712244 -0.361682 3 6 0 -1.875980 1.412868 -0.117968 4 6 0 -3.052325 0.697368 0.157536 5 6 0 -3.052339 -0.697294 0.157590 6 6 0 -1.876008 -1.412840 -0.117858 7 6 0 0.658920 -1.319672 -0.484814 8 6 0 0.658946 1.319621 -0.484918 9 1 0 -1.882753 2.501011 -0.113755 10 1 0 -3.968965 1.241584 0.382537 11 1 0 -3.968990 -1.241474 0.382633 12 1 0 -1.882804 -2.500983 -0.113560 13 1 0 0.757154 -2.262458 0.084770 14 1 0 0.757200 2.262449 0.084591 15 16 0 1.688726 -0.000011 0.140228 16 8 0 2.979921 -0.000050 -0.506058 17 8 0 1.630122 0.000046 1.584250 18 1 0 0.901880 -1.603349 -1.526400 19 1 0 0.901912 1.603211 -1.526526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424502 0.000000 3 C 2.440733 1.389947 0.000000 4 C 2.790599 2.408474 1.404148 0.000000 5 C 2.408474 2.790599 2.431571 1.394662 0.000000 6 C 1.389947 2.440733 2.825708 2.431571 1.404148 7 C 1.494078 2.447846 3.745272 4.272517 3.817522 8 C 2.447846 1.494078 2.563044 3.817522 4.272517 9 H 3.432806 2.158427 1.088173 2.166709 3.416243 10 H 3.879929 3.393631 2.158803 1.089507 2.156398 11 H 3.393631 3.879929 3.417137 2.156398 1.089507 12 H 2.158427 3.432806 3.913859 3.416243 2.166709 13 H 2.174230 3.342606 4.525761 4.824727 4.119136 14 H 3.342606 2.174230 2.774248 4.119136 4.824728 15 S 2.543180 2.543180 3.843178 4.792097 4.792097 16 O 3.751524 3.751524 5.072152 6.108579 6.108579 17 O 3.118624 3.118624 4.145643 4.944398 4.944399 18 H 2.172212 3.047336 4.335637 4.874903 4.392335 19 H 3.047336 2.172212 3.120408 4.392335 4.874902 6 7 8 9 10 6 C 0.000000 7 C 2.563044 0.000000 8 C 3.745273 2.639293 0.000000 9 H 3.913859 4.603847 2.827310 0.000000 10 H 3.417137 5.360004 4.709154 2.486915 0.000000 11 H 2.158803 4.709154 5.360004 4.313350 2.483058 12 H 1.088173 2.827310 4.603847 5.001994 4.313350 13 H 2.774248 1.105857 3.628426 5.449694 5.890940 14 H 4.525762 3.628426 1.105857 2.658120 4.844334 15 S 3.843178 1.786808 1.786808 4.367503 5.797391 16 O 5.072152 2.670001 2.670001 5.482227 7.114652 17 O 4.145644 2.639302 2.639302 4.634473 5.859633 18 H 3.120408 1.106528 3.112468 5.157085 5.955067 19 H 4.335637 3.112467 1.106528 3.249051 5.244115 11 12 13 14 15 11 H 0.000000 12 H 2.486915 0.000000 13 H 4.844334 2.658121 0.000000 14 H 5.890941 5.449694 4.524907 0.000000 15 S 5.797391 4.367504 2.447359 2.447359 0.000000 16 O 7.114653 5.482227 3.226184 3.226184 1.443909 17 O 5.859634 4.634474 2.851217 2.851217 1.445211 18 H 5.244115 3.249050 1.746779 4.190540 2.442840 19 H 5.955066 5.157084 4.190539 1.746779 2.442840 16 17 18 19 16 O 0.000000 17 O 2.488242 0.000000 18 H 2.816011 3.574543 0.000000 19 H 2.816011 3.574543 3.206560 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4756034 0.7145341 0.6375693 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1530260573 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.940696149540E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-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=7.49D-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=7.94D-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 -0.000201606 0.000002632 0.001013311 2 6 -0.000201608 -0.000002544 0.001013310 3 6 -0.000447450 -0.000040645 -0.000144734 4 6 -0.000750235 0.000011762 -0.001484201 5 6 -0.000750231 -0.000011865 -0.001484192 6 6 -0.000447443 0.000040643 -0.000144726 7 6 -0.000217771 -0.000144919 0.001504439 8 6 -0.000217768 0.000145047 0.001504437 9 1 -0.000037087 -0.000003436 -0.000013368 10 1 -0.000071811 -0.000004284 -0.000219505 11 1 -0.000071811 0.000004267 -0.000219503 12 1 -0.000037086 0.000003436 -0.000013367 13 1 -0.000027487 0.000040318 0.000194114 14 1 -0.000027488 -0.000040302 0.000194118 15 16 0.001054450 -0.000000003 0.000216607 16 8 -0.000760826 -0.000000091 -0.002390066 17 8 0.003290812 -0.000000030 0.000159320 18 1 -0.000038779 -0.000096673 0.000157006 19 1 -0.000038777 0.000096688 0.000157000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003290812 RMS 0.000741520 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 = 0.004541816 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 10.98921 # 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 -0.701804 -0.712171 -0.354662 2 6 0 -0.701790 0.712157 -0.354717 3 6 0 -1.879001 1.412727 -0.119002 4 6 0 -3.057515 0.697376 0.147299 5 6 0 -3.057529 -0.697303 0.147353 6 6 0 -1.879029 -1.412699 -0.118892 7 6 0 0.657359 -1.320644 -0.474366 8 6 0 0.657385 1.320594 -0.474470 9 1 0 -1.885762 2.500881 -0.114883 10 1 0 -3.975944 1.241624 0.364787 11 1 0 -3.975969 -1.241516 0.364883 12 1 0 -1.885812 -2.500852 -0.114689 13 1 0 0.754909 -2.259947 0.101312 14 1 0 0.754954 2.259940 0.101134 15 16 0 1.691346 -0.000011 0.140751 16 8 0 2.976098 -0.000050 -0.518556 17 8 0 1.647177 0.000046 1.585267 18 1 0 0.898899 -1.611648 -1.514399 19 1 0 0.898931 1.611510 -1.514526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424329 0.000000 3 C 2.440599 1.390031 0.000000 4 C 2.790728 2.408667 1.404115 0.000000 5 C 2.408668 2.790728 2.431481 1.394679 0.000000 6 C 1.390031 2.440599 2.825426 2.431481 1.404115 7 C 1.493952 2.448241 3.745761 4.273074 3.817785 8 C 2.448241 1.493952 2.562831 3.817785 4.273074 9 H 3.432630 2.158435 1.088182 2.166651 3.416165 10 H 3.880066 3.393833 2.158819 1.089504 2.156433 11 H 3.393833 3.880066 3.417079 2.156433 1.089504 12 H 2.158435 3.432630 3.913588 3.416165 2.166651 13 H 2.173830 3.341159 4.524882 4.825189 4.120517 14 H 3.341159 2.173830 2.775599 4.120517 4.825189 15 S 2.545540 2.545540 3.848464 4.799799 4.799799 16 O 3.749793 3.749793 5.072235 6.110177 6.110177 17 O 3.128625 3.128624 4.163428 4.968717 4.968717 18 H 2.171704 3.050760 4.337131 4.872991 4.387570 19 H 3.050760 2.171704 3.115110 4.387570 4.872991 6 7 8 9 10 6 C 0.000000 7 C 2.562831 0.000000 8 C 3.745761 2.641238 0.000000 9 H 3.913588 4.604426 2.826655 0.000000 10 H 3.417079 5.360680 4.709387 2.486900 0.000000 11 H 2.158819 4.709387 5.360680 4.313314 2.483141 12 H 1.088182 2.826655 4.604426 5.001733 4.313314 13 H 2.775599 1.105989 3.627852 5.448428 5.891637 14 H 4.524882 3.627852 1.105989 2.660469 4.846429 15 S 3.848465 1.786496 1.786496 4.372129 5.806034 16 O 5.072236 2.668796 2.668796 5.482271 7.117088 17 O 4.163429 2.639328 2.639328 4.650413 5.886474 18 H 3.115109 1.106659 3.120548 5.160026 5.952864 19 H 4.337131 3.120548 1.106659 3.241064 5.237656 11 12 13 14 15 11 H 0.000000 12 H 2.486900 0.000000 13 H 4.846429 2.660469 0.000000 14 H 5.891638 5.448428 4.519888 0.000000 15 S 5.806034 4.372129 2.446586 2.446586 0.000000 16 O 7.117088 5.482271 3.228786 3.228785 1.444048 17 O 5.886475 4.650414 2.847075 2.847075 1.445191 18 H 5.237656 3.241063 1.746868 4.197602 2.442307 19 H 5.952864 5.160026 4.197602 1.746868 2.442307 16 17 18 19 16 O 0.000000 17 O 2.488394 0.000000 18 H 2.811353 3.572871 0.000000 19 H 2.811353 3.572871 3.223158 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4783078 0.7128263 0.6359040 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0578846706 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.944444384118E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-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=7.59D-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=7.44D-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 -0.000195889 0.000002284 0.000975544 2 6 -0.000195890 -0.000002201 0.000975545 3 6 -0.000425877 -0.000039805 -0.000145170 4 6 -0.000706036 0.000011796 -0.001435807 5 6 -0.000706034 -0.000011895 -0.001435799 6 6 -0.000425872 0.000039803 -0.000145164 7 6 -0.000210649 -0.000140844 0.001468662 8 6 -0.000210647 0.000140968 0.001468658 9 1 -0.000035270 -0.000003368 -0.000013467 10 1 -0.000066688 -0.000004232 -0.000211901 11 1 -0.000066687 0.000004216 -0.000211900 12 1 -0.000035269 0.000003368 -0.000013466 13 1 -0.000027006 0.000040902 0.000189487 14 1 -0.000027007 -0.000040886 0.000189491 15 16 0.001000252 -0.000000003 0.000214218 16 8 -0.000778882 -0.000000086 -0.002306590 17 8 0.003187472 -0.000000030 0.000127858 18 1 -0.000037012 -0.000094432 0.000154904 19 1 -0.000037010 0.000094445 0.000154898 ------------------------------------------------------------------- Cartesian Forces: Max 0.003187472 RMS 0.000717542 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 = 0.004723409 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 11.23352 # 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 -0.703065 -0.712084 -0.347736 2 6 0 -0.703051 0.712071 -0.347791 3 6 0 -1.881968 1.412587 -0.120069 4 6 0 -3.062563 0.697385 0.137072 5 6 0 -3.062577 -0.697313 0.137126 6 6 0 -1.881997 -1.412559 -0.119959 7 6 0 0.655798 -1.321617 -0.463833 8 6 0 0.655824 1.321568 -0.463937 9 1 0 -1.888715 2.500751 -0.116054 10 1 0 -3.982707 1.241665 0.347087 11 1 0 -3.982732 -1.241558 0.347183 12 1 0 -1.888765 -2.500722 -0.115859 13 1 0 0.752635 -2.257336 0.118022 14 1 0 0.752680 2.257330 0.117844 15 16 0 1.693907 -0.000011 0.141284 16 8 0 2.972061 -0.000051 -0.531020 17 8 0 1.664237 0.000046 1.586155 18 1 0 0.895974 -1.620042 -1.502217 19 1 0 0.896006 1.619905 -1.502344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424155 0.000000 3 C 2.440466 1.390118 0.000000 4 C 2.790855 2.408860 1.404080 0.000000 5 C 2.408860 2.790855 2.431392 1.394698 0.000000 6 C 1.390118 2.440466 2.825147 2.431392 1.404080 7 C 1.493826 2.448637 3.746239 4.273600 3.818012 8 C 2.448637 1.493826 2.562600 3.818012 4.273601 9 H 3.432455 2.158443 1.088192 2.166592 3.416089 10 H 3.880202 3.394035 2.158832 1.089501 2.156469 11 H 3.394035 3.880202 3.417019 2.156469 1.089501 12 H 2.158443 3.432455 3.913318 3.416089 2.166592 13 H 2.173429 3.339667 4.523954 4.825606 4.121878 14 H 3.339668 2.173429 2.776970 4.121878 4.825606 15 S 2.547874 2.547874 3.853650 4.807326 4.807326 16 O 3.747951 3.747951 5.072083 6.111419 6.111419 17 O 3.138659 3.138659 4.181154 4.992871 4.992871 18 H 2.171207 3.054231 4.338679 4.871113 4.382807 19 H 3.054230 2.171207 3.109792 4.382807 4.871113 6 7 8 9 10 6 C 0.000000 7 C 2.562600 0.000000 8 C 3.746239 2.643185 0.000000 9 H 3.913318 4.604996 2.825982 0.000000 10 H 3.417019 5.361318 4.709577 2.486886 0.000000 11 H 2.158832 4.709577 5.361318 4.313278 2.483222 12 H 1.088192 2.825982 4.604997 5.001473 4.313278 13 H 2.776970 1.106120 3.627203 5.447101 5.892278 14 H 4.523954 3.627203 1.106120 2.662880 4.848507 15 S 3.853651 1.786191 1.786191 4.376667 5.814470 16 O 5.072083 2.667607 2.667607 5.482093 7.119110 17 O 4.181154 2.639355 2.639355 4.666316 5.913112 18 H 3.109792 1.106789 3.128700 5.163029 5.950699 19 H 4.338678 3.128700 1.106789 3.233011 5.231186 11 12 13 14 15 11 H 0.000000 12 H 2.486886 0.000000 13 H 4.848507 2.662880 0.000000 14 H 5.892278 5.447101 4.514666 0.000000 15 S 5.814470 4.376667 2.445822 2.445822 0.000000 16 O 7.119110 5.482093 3.231477 3.231477 1.444185 17 O 5.913112 4.666317 2.842922 2.842922 1.445176 18 H 5.231186 3.233010 1.746958 4.204657 2.441780 19 H 5.950698 5.163028 4.204657 1.746958 2.441780 16 17 18 19 16 O 0.000000 17 O 2.488540 0.000000 18 H 2.806730 3.571127 0.000000 19 H 2.806730 3.571127 3.239947 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4809149 0.7111587 0.6342794 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9647908905 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.948072909009E-01 A.U. after 12 cycles NFock= 11 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=1.41D-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=7.69D-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=7.02D-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 -0.000190093 0.000001880 0.000938942 2 6 -0.000190094 -0.000001800 0.000938940 3 6 -0.000404788 -0.000038971 -0.000145021 4 6 -0.000663662 0.000011775 -0.001388353 5 6 -0.000663660 -0.000011871 -0.001388347 6 6 -0.000404784 0.000038968 -0.000145017 7 6 -0.000203544 -0.000136706 0.001432673 8 6 -0.000203541 0.000136825 0.001432667 9 1 -0.000033495 -0.000003301 -0.000013488 10 1 -0.000061793 -0.000004185 -0.000204492 11 1 -0.000061793 0.000004170 -0.000204492 12 1 -0.000033494 0.000003300 -0.000013487 13 1 -0.000026492 0.000041453 0.000184780 14 1 -0.000026493 -0.000041438 0.000184784 15 16 0.000948094 -0.000000002 0.000211138 16 8 -0.000794471 -0.000000082 -0.002224131 17 8 0.003084770 -0.000000030 0.000097438 18 1 -0.000035334 -0.000092126 0.000152736 19 1 -0.000035332 0.000092140 0.000152730 ------------------------------------------------------------------- Cartesian Forces: Max 0.003084770 RMS 0.000693956 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 = 0.004916949 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 11.47784 # 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 -0.704326 -0.711997 -0.340847 2 6 0 -0.704312 0.711984 -0.340902 3 6 0 -1.884880 1.412449 -0.121169 4 6 0 -3.067469 0.697395 0.126853 5 6 0 -3.067483 -0.697324 0.126907 6 6 0 -1.884908 -1.412420 -0.121059 7 6 0 0.654237 -1.322591 -0.453218 8 6 0 0.654263 1.322542 -0.453322 9 1 0 -1.891611 2.500622 -0.117262 10 1 0 -3.989258 1.241704 0.329433 11 1 0 -3.989283 -1.241598 0.329529 12 1 0 -1.891661 -2.500593 -0.117068 13 1 0 0.750334 -2.254621 0.134895 14 1 0 0.750380 2.254616 0.134718 15 16 0 1.696408 -0.000011 0.141825 16 8 0 2.967809 -0.000051 -0.543445 17 8 0 1.681297 0.000046 1.586909 18 1 0 0.893102 -1.628527 -1.489854 19 1 0 0.893134 1.628392 -1.489982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423980 0.000000 3 C 2.440335 1.390207 0.000000 4 C 2.790981 2.409050 1.404042 0.000000 5 C 2.409050 2.790981 2.431302 1.394718 0.000000 6 C 1.390207 2.440335 2.824869 2.431302 1.404042 7 C 1.493702 2.449033 3.746707 4.274099 3.818207 8 C 2.449033 1.493702 2.562354 3.818207 4.274099 9 H 3.432281 2.158453 1.088201 2.166532 3.416013 10 H 3.880335 3.394235 2.158843 1.089498 2.156505 11 H 3.394235 3.880335 3.416959 2.156505 1.089498 12 H 2.158453 3.432281 3.913050 3.416013 2.166532 13 H 2.173029 3.338131 4.522977 4.825980 4.123223 14 H 3.338132 2.173029 2.778366 4.123223 4.825980 15 S 2.550179 2.550179 3.858734 4.814678 4.814678 16 O 3.745996 3.745996 5.071692 6.112308 6.112308 17 O 3.148721 3.148720 4.198813 5.016855 5.016856 18 H 2.170719 3.057747 4.340279 4.869269 4.378047 19 H 3.057746 2.170719 3.104456 4.378047 4.869269 6 7 8 9 10 6 C 0.000000 7 C 2.562354 0.000000 8 C 3.746707 2.645133 0.000000 9 H 3.913050 4.605558 2.825293 0.000000 10 H 3.416959 5.361921 4.709727 2.486873 0.000000 11 H 2.158843 4.709727 5.361921 4.313243 2.483302 12 H 1.088201 2.825293 4.605558 5.001215 4.313243 13 H 2.778366 1.106251 3.626475 5.445713 5.892866 14 H 4.522977 3.626475 1.106251 2.665357 4.850575 15 S 3.858735 1.785893 1.785893 4.381115 5.822701 16 O 5.071693 2.666434 2.666434 5.481693 7.120720 17 O 4.198814 2.639382 2.639382 4.682174 5.939542 18 H 3.104456 1.106919 3.136918 5.166092 5.948569 19 H 4.340278 3.136918 1.106919 3.224896 5.224707 11 12 13 14 15 11 H 0.000000 12 H 2.486873 0.000000 13 H 4.850575 2.665357 0.000000 14 H 5.892866 5.445713 4.509237 0.000000 15 S 5.822702 4.381115 2.445070 2.445070 0.000000 16 O 7.120720 5.481693 3.234258 3.234258 1.444319 17 O 5.939542 4.682175 2.838760 2.838760 1.445163 18 H 5.224707 3.224895 1.747051 4.211699 2.441258 19 H 5.948569 5.166092 4.211699 1.747051 2.441258 16 17 18 19 16 O 0.000000 17 O 2.488679 0.000000 18 H 2.802148 3.569310 0.000000 19 H 2.802148 3.569310 3.256920 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4834275 0.7095312 0.6326951 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8737565015 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.chk" B after Tr= -0.000316 0.000000 0.000243 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.951583662687E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-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=7.79D-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=6.88D-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 -0.000184210 0.000001484 0.000903392 2 6 -0.000184210 -0.000001408 0.000903392 3 6 -0.000384288 -0.000038145 -0.000144370 4 6 -0.000623007 0.000011778 -0.001341807 5 6 -0.000623005 -0.000011871 -0.001341803 6 6 -0.000384285 0.000038142 -0.000144368 7 6 -0.000196471 -0.000132495 0.001396532 8 6 -0.000196468 0.000132611 0.001396527 9 1 -0.000031763 -0.000003234 -0.000013444 10 1 -0.000057118 -0.000004141 -0.000197257 11 1 -0.000057117 0.000004127 -0.000197257 12 1 -0.000031762 0.000003234 -0.000013443 13 1 -0.000025953 0.000041972 0.000179999 14 1 -0.000025954 -0.000041957 0.000180003 15 16 0.000897924 -0.000000001 0.000207486 16 8 -0.000807747 -0.000000078 -0.002142742 17 8 0.002982896 -0.000000030 0.000068141 18 1 -0.000033732 -0.000089759 0.000150513 19 1 -0.000033731 0.000089771 0.000150506 ------------------------------------------------------------------- Cartesian Forces: Max 0.002982896 RMS 0.000670768 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 = 0.005125061 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 11.72216 # 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 -0.705585 -0.711909 -0.333993 2 6 0 -0.705571 0.711897 -0.334049 3 6 0 -1.887736 1.412311 -0.122299 4 6 0 -3.072235 0.697406 0.116642 5 6 0 -3.072249 -0.697335 0.116696 6 6 0 -1.887764 -1.412283 -0.122188 7 6 0 0.652677 -1.323564 -0.442521 8 6 0 0.652703 1.323516 -0.442625 9 1 0 -1.894449 2.500494 -0.118506 10 1 0 -3.995599 1.241742 0.311824 11 1 0 -3.995624 -1.241638 0.311920 12 1 0 -1.894499 -2.500465 -0.118311 13 1 0 0.748009 -2.251800 0.151928 14 1 0 0.748054 2.251797 0.151751 15 16 0 1.698849 -0.000011 0.142373 16 8 0 2.963344 -0.000051 -0.555829 17 8 0 1.698351 0.000045 1.587528 18 1 0 0.890283 -1.637102 -1.477310 19 1 0 0.890316 1.636968 -1.477439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423806 0.000000 3 C 2.440206 1.390299 0.000000 4 C 2.791106 2.409238 1.404001 0.000000 5 C 2.409238 2.791106 2.431213 1.394741 0.000000 6 C 1.390299 2.440206 2.824594 2.431213 1.404001 7 C 1.493578 2.449429 3.747165 4.274570 3.818371 8 C 2.449429 1.493578 2.562093 3.818371 4.274570 9 H 3.432107 2.158464 1.088210 2.166472 3.415939 10 H 3.880467 3.394433 2.158853 1.089495 2.156542 11 H 3.394433 3.880467 3.416897 2.156542 1.089495 12 H 2.158464 3.432107 3.912784 3.415939 2.166472 13 H 2.172630 3.336550 4.521953 4.826315 4.124557 14 H 3.336550 2.172630 2.779789 4.124557 4.826316 15 S 2.552455 2.552455 3.863715 4.821856 4.821856 16 O 3.743928 3.743928 5.071064 6.112845 6.112845 17 O 3.158803 3.158802 4.216399 5.040665 5.040666 18 H 2.170243 3.061306 4.341931 4.867459 4.373292 19 H 3.061306 2.170242 3.099104 4.373291 4.867459 6 7 8 9 10 6 C 0.000000 7 C 2.562093 0.000000 8 C 3.747165 2.647080 0.000000 9 H 3.912784 4.606110 2.824590 0.000000 10 H 3.416897 5.362490 4.709840 2.486860 0.000000 11 H 2.158853 4.709840 5.362490 4.313207 2.483380 12 H 1.088210 2.824591 4.606110 5.000959 4.313207 13 H 2.779789 1.106381 3.625667 5.444264 5.893405 14 H 4.521953 3.625667 1.106381 2.667904 4.852637 15 S 3.863716 1.785601 1.785601 4.385473 5.830730 16 O 5.071064 2.665278 2.665278 5.481070 7.121922 17 O 4.216399 2.639408 2.639408 4.697979 5.965761 18 H 3.099104 1.107047 3.145199 5.169215 5.946478 19 H 4.341931 3.145199 1.107047 3.216720 5.218221 11 12 13 14 15 11 H 0.000000 12 H 2.486860 0.000000 13 H 4.852637 2.667904 0.000000 14 H 5.893405 5.444264 4.503596 0.000000 15 S 5.830730 4.385473 2.444328 2.444328 0.000000 16 O 7.121922 5.481070 3.237128 3.237128 1.444450 17 O 5.965762 4.697980 2.834590 2.834590 1.445155 18 H 5.218221 3.216720 1.747144 4.218721 2.440742 19 H 5.946477 5.169214 4.218721 1.747144 2.440742 16 17 18 19 16 O 0.000000 17 O 2.488812 0.000000 18 H 2.797614 3.567416 0.000000 19 H 2.797614 3.567416 3.274070 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4858483 0.7079438 0.6311508 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7847920744 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.954978587496E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-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=7.89D-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 -0.000178254 0.000001128 0.000868827 2 6 -0.000178254 -0.000001055 0.000868826 3 6 -0.000364414 -0.000037328 -0.000143297 4 6 -0.000584001 0.000011820 -0.001296123 5 6 -0.000583999 -0.000011910 -0.001296117 6 6 -0.000364411 0.000037325 -0.000143295 7 6 -0.000189454 -0.000128242 0.001360277 8 6 -0.000189451 0.000128354 0.001360271 9 1 -0.000030079 -0.000003168 -0.000013349 10 1 -0.000052654 -0.000004100 -0.000190189 11 1 -0.000052654 0.000004086 -0.000190188 12 1 -0.000030078 0.000003168 -0.000013349 13 1 -0.000025392 0.000042454 0.000175153 14 1 -0.000025393 -0.000042440 0.000175158 15 16 0.000849677 -0.000000001 0.000203396 16 8 -0.000818784 -0.000000074 -0.002062519 17 8 0.002881997 -0.000000030 0.000040060 18 1 -0.000032203 -0.000087330 0.000148232 19 1 -0.000032201 0.000087343 0.000148226 ------------------------------------------------------------------- Cartesian Forces: Max 0.002881997 RMS 0.000647982 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 = 0.005346791 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 11.96648 # 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 -0.706842 -0.711821 -0.327174 2 6 0 -0.706828 0.711810 -0.327230 3 6 0 -1.890534 1.412175 -0.123457 4 6 0 -3.076860 0.697418 0.106440 5 6 0 -3.076874 -0.697348 0.106494 6 6 0 -1.890562 -1.412146 -0.123347 7 6 0 0.651118 -1.324535 -0.431744 8 6 0 0.651144 1.324488 -0.431848 9 1 0 -1.897226 2.500367 -0.119781 10 1 0 -4.001732 1.241780 0.294257 11 1 0 -4.001757 -1.241677 0.294354 12 1 0 -1.897277 -2.500338 -0.119586 13 1 0 0.745660 -2.248870 0.169116 14 1 0 0.745706 2.248869 0.168940 15 16 0 1.701232 -0.000011 0.142928 16 8 0 2.958667 -0.000052 -0.568170 17 8 0 1.715397 0.000045 1.588008 18 1 0 0.887516 -1.645762 -1.464586 19 1 0 0.887548 1.645629 -1.464716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423631 0.000000 3 C 2.440079 1.390393 0.000000 4 C 2.791229 2.409425 1.403959 0.000000 5 C 2.409425 2.791229 2.431124 1.394766 0.000000 6 C 1.390393 2.440079 2.824321 2.431124 1.403959 7 C 1.493455 2.449825 3.747614 4.275015 3.818506 8 C 2.449825 1.493455 2.561820 3.818506 4.275015 9 H 3.431935 2.158476 1.088219 2.166411 3.415867 10 H 3.880597 3.394630 2.158861 1.089493 2.156579 11 H 3.394630 3.880597 3.416834 2.156579 1.089493 12 H 2.158476 3.431935 3.912520 3.415867 2.166411 13 H 2.172231 3.334923 4.520881 4.826614 4.125883 14 H 3.334923 2.172231 2.781242 4.125883 4.826614 15 S 2.554700 2.554700 3.868593 4.828861 4.828861 16 O 3.741745 3.741745 5.070197 6.113031 6.113031 17 O 3.168899 3.168899 4.233906 5.064297 5.064297 18 H 2.169776 3.064907 4.343635 4.865685 4.368543 19 H 3.064907 2.169776 3.093738 4.368543 4.865685 6 7 8 9 10 6 C 0.000000 7 C 2.561820 0.000000 8 C 3.747614 2.649023 0.000000 9 H 3.912520 4.606653 2.823875 0.000000 10 H 3.416834 5.363028 4.709919 2.486848 0.000000 11 H 2.158861 4.709919 5.363028 4.313171 2.483456 12 H 1.088219 2.823875 4.606653 5.000705 4.313171 13 H 2.781242 1.106511 3.624773 5.442753 5.893898 14 H 4.520881 3.624773 1.106511 2.670524 4.854699 15 S 3.868593 1.785315 1.785315 4.389739 5.838557 16 O 5.070197 2.664142 2.664142 5.480224 7.122717 17 O 4.233906 2.639432 2.639432 4.713725 5.991766 18 H 3.093738 1.107174 3.153539 5.172395 5.944424 19 H 4.343634 3.153539 1.107174 3.208488 5.211732 11 12 13 14 15 11 H 0.000000 12 H 2.486848 0.000000 13 H 4.854699 2.670525 0.000000 14 H 5.893898 5.442754 4.497739 0.000000 15 S 5.838557 4.389739 2.443597 2.443597 0.000000 16 O 7.122717 5.480224 3.240088 3.240088 1.444577 17 O 5.991767 4.713726 2.830417 2.830417 1.445149 18 H 5.211732 3.208488 1.747240 4.225715 2.440232 19 H 5.944424 5.172395 4.225715 1.747240 2.440232 16 17 18 19 16 O 0.000000 17 O 2.488940 0.000000 18 H 2.793134 3.565446 0.000000 19 H 2.793134 3.565446 3.291391 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4881795 0.7063962 0.6296460 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6979047235 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.chk" B after Tr= -0.000303 0.000000 0.000258 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.958259628990E-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=7.99D-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=1.62D-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 -0.000172335 0.000000652 0.000835205 2 6 -0.000172335 -0.000000581 0.000835205 3 6 -0.000344996 -0.000036518 -0.000141902 4 6 -0.000546683 0.000011745 -0.001251250 5 6 -0.000546682 -0.000011833 -0.001251246 6 6 -0.000344994 0.000036514 -0.000141900 7 6 -0.000182495 -0.000123934 0.001323953 8 6 -0.000182493 0.000124044 0.001323947 9 1 -0.000028443 -0.000003104 -0.000013214 10 1 -0.000048395 -0.000004061 -0.000183279 11 1 -0.000048395 0.000004048 -0.000183279 12 1 -0.000028443 0.000003103 -0.000013214 13 1 -0.000024814 0.000042902 0.000170249 14 1 -0.000024815 -0.000042888 0.000170253 15 16 0.000803293 -0.000000001 0.000198957 16 8 -0.000827691 -0.000000070 -0.001983508 17 8 0.002782194 -0.000000030 0.000013224 18 1 -0.000030740 -0.000084851 0.000145902 19 1 -0.000030739 0.000084863 0.000145896 ------------------------------------------------------------------- Cartesian Forces: Max 0.002782194 RMS 0.000625601 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 = 0.005583844 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 12.21079 # 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 -0.708096 -0.711734 -0.320389 2 6 0 -0.708082 0.711723 -0.320444 3 6 0 -1.893273 1.412040 -0.124642 4 6 0 -3.081345 0.697430 0.096246 5 6 0 -3.081359 -0.697361 0.096300 6 6 0 -1.893301 -1.412011 -0.124532 7 6 0 0.649561 -1.325504 -0.420889 8 6 0 0.649588 1.325458 -0.420993 9 1 0 -1.899943 2.500241 -0.121087 10 1 0 -4.007659 1.241816 0.276734 11 1 0 -4.007684 -1.241714 0.276830 12 1 0 -1.899993 -2.500213 -0.120892 13 1 0 0.743290 -2.245830 0.186456 14 1 0 0.743335 2.245830 0.186279 15 16 0 1.703555 -0.000011 0.143489 16 8 0 2.953779 -0.000052 -0.580463 17 8 0 1.732430 0.000045 1.588348 18 1 0 0.884798 -1.654504 -1.451682 19 1 0 0.884831 1.654372 -1.451812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423457 0.000000 3 C 2.439954 1.390489 0.000000 4 C 2.791351 2.409609 1.403914 0.000000 5 C 2.409609 2.791351 2.431036 1.394792 0.000000 6 C 1.390489 2.439954 2.824051 2.431036 1.403914 7 C 1.493334 2.450220 3.748054 4.275436 3.818614 8 C 2.450220 1.493334 2.561534 3.818614 4.275436 9 H 3.431764 2.158489 1.088228 2.166350 3.415796 10 H 3.880725 3.394824 2.158867 1.089490 2.156617 11 H 3.394824 3.880725 3.416771 2.156617 1.089490 12 H 2.158489 3.431764 3.912260 3.415796 2.166350 13 H 2.171834 3.333248 4.519762 4.826878 4.127205 14 H 3.333249 2.171834 2.782728 4.127205 4.826878 15 S 2.556911 2.556911 3.873365 4.835694 4.835694 16 O 3.739446 3.739446 5.069091 6.112867 6.112867 17 O 3.179005 3.179005 4.251327 5.087745 5.087745 18 H 2.169321 3.068550 4.345389 4.863946 4.363803 19 H 3.068549 2.169321 3.088360 4.363803 4.863946 6 7 8 9 10 6 C 0.000000 7 C 2.561534 0.000000 8 C 3.748054 2.650961 0.000000 9 H 3.912260 4.607188 2.823148 0.000000 10 H 3.416771 5.363535 4.709964 2.486837 0.000000 11 H 2.158867 4.709964 5.363535 4.313136 2.483531 12 H 1.088228 2.823149 4.607188 5.000454 4.313136 13 H 2.782728 1.106640 3.623792 5.441181 5.894348 14 H 4.519762 3.623792 1.106640 2.673222 4.856765 15 S 3.873365 1.785037 1.785037 4.393912 5.846183 16 O 5.069091 2.663025 2.663025 5.479152 7.123106 17 O 4.251328 2.639454 2.639453 4.729406 6.017553 18 H 3.088359 1.107300 3.161932 5.175633 5.942410 19 H 4.345388 3.161932 1.107300 3.200202 5.205241 11 12 13 14 15 11 H 0.000000 12 H 2.486837 0.000000 13 H 4.856765 2.673222 0.000000 14 H 5.894348 5.441181 4.491659 0.000000 15 S 5.846183 4.393913 2.442879 2.442879 0.000000 16 O 7.123106 5.479152 3.243138 3.243138 1.444702 17 O 6.017554 4.729407 2.826244 2.826244 1.445147 18 H 5.205241 3.200202 1.747337 4.232674 2.439729 19 H 5.942409 5.175633 4.232674 1.747337 2.439729 16 17 18 19 16 O 0.000000 17 O 2.489062 0.000000 18 H 2.788712 3.563396 0.000000 19 H 2.788712 3.563396 3.308876 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4904232 0.7048884 0.6281807 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6131009013 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.961428734836E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-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 -0.000166388 0.000000208 0.000802467 2 6 -0.000166388 -0.000000141 0.000802466 3 6 -0.000326210 -0.000035717 -0.000140201 4 6 -0.000510922 0.000011703 -0.001207194 5 6 -0.000510921 -0.000011787 -0.001207190 6 6 -0.000326208 0.000035713 -0.000140200 7 6 -0.000175610 -0.000119595 0.001287601 8 6 -0.000175608 0.000119701 0.001287594 9 1 -0.000026858 -0.000003040 -0.000013044 10 1 -0.000044333 -0.000004023 -0.000176519 11 1 -0.000044333 0.000004010 -0.000176519 12 1 -0.000026858 0.000003039 -0.000013043 13 1 -0.000024221 0.000043312 0.000165294 14 1 -0.000024222 -0.000043299 0.000165298 15 16 0.000758719 0.000000000 0.000194244 16 8 -0.000834545 -0.000000067 -0.001905774 17 8 0.002683583 -0.000000030 -0.000012321 18 1 -0.000029341 -0.000082322 0.000143523 19 1 -0.000029339 0.000082335 0.000143518 ------------------------------------------------------------------- Cartesian Forces: Max 0.002683583 RMS 0.000603626 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 = 0.005836774 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 12.45511 # 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 -0.709346 -0.711647 -0.313636 2 6 0 -0.709331 0.711637 -0.313692 3 6 0 -1.895952 1.411906 -0.125854 4 6 0 -3.085692 0.697444 0.086060 5 6 0 -3.085706 -0.697375 0.086114 6 6 0 -1.895980 -1.411878 -0.125744 7 6 0 0.648007 -1.326469 -0.409956 8 6 0 0.648033 1.326423 -0.410060 9 1 0 -1.902598 2.500117 -0.122420 10 1 0 -4.013381 1.241852 0.259251 11 1 0 -4.013406 -1.241751 0.259348 12 1 0 -1.902648 -2.500089 -0.122225 13 1 0 0.740897 -2.242676 0.203943 14 1 0 0.740942 2.242677 0.203767 15 16 0 1.705820 -0.000011 0.144054 16 8 0 2.948679 -0.000053 -0.592706 17 8 0 1.749446 0.000045 1.588544 18 1 0 0.882130 -1.663324 -1.438596 19 1 0 0.882164 1.663194 -1.438727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423284 0.000000 3 C 2.439831 1.390586 0.000000 4 C 2.791472 2.409791 1.403868 0.000000 5 C 2.409791 2.791472 2.430949 1.394819 0.000000 6 C 1.390586 2.439831 2.823784 2.430949 1.403868 7 C 1.493214 2.450613 3.748484 4.275834 3.818698 8 C 2.450613 1.493214 2.561238 3.818698 4.275834 9 H 3.431595 2.158502 1.088237 2.166288 3.415727 10 H 3.880852 3.395017 2.158873 1.089488 2.156655 11 H 3.395017 3.880852 3.416708 2.156655 1.089488 12 H 2.158502 3.431595 3.912002 3.415727 2.166288 13 H 2.171438 3.331527 4.518596 4.827109 4.128526 14 H 3.331527 2.171438 2.784249 4.128526 4.827110 15 S 2.559088 2.559087 3.878031 4.842354 4.842354 16 O 3.737030 3.737030 5.067744 6.112353 6.112353 17 O 3.189115 3.189115 4.268658 5.111006 5.111006 18 H 2.168876 3.072231 4.347192 4.862244 4.359074 19 H 3.072230 2.168876 3.082971 4.359074 4.862244 6 7 8 9 10 6 C 0.000000 7 C 2.561238 0.000000 8 C 3.748484 2.652892 0.000000 9 H 3.912002 4.607713 2.822413 0.000000 10 H 3.416708 5.364014 4.709980 2.486827 0.000000 11 H 2.158873 4.709980 5.364014 4.313101 2.483603 12 H 1.088237 2.822413 4.607713 5.000206 4.313101 13 H 2.784249 1.106769 3.622719 5.439547 5.894757 14 H 4.518596 3.622719 1.106769 2.676001 4.858840 15 S 3.878031 1.784764 1.784764 4.397992 5.853610 16 O 5.067744 2.661930 2.661930 5.477856 7.123092 17 O 4.268658 2.639472 2.639472 4.745017 6.043118 18 H 3.082970 1.107424 3.170376 5.178926 5.940435 19 H 4.347192 3.170375 1.107424 3.191865 5.198752 11 12 13 14 15 11 H 0.000000 12 H 2.486827 0.000000 13 H 4.858840 2.676001 0.000000 14 H 5.894757 5.439547 4.485353 0.000000 15 S 5.853610 4.397992 2.442172 2.442172 0.000000 16 O 7.123092 5.477856 3.246276 3.246276 1.444824 17 O 6.043119 4.745018 2.822072 2.822072 1.445149 18 H 5.198752 3.191865 1.747435 4.239592 2.439233 19 H 5.940435 5.178926 4.239592 1.747435 2.439233 16 17 18 19 16 O 0.000000 17 O 2.489180 0.000000 18 H 2.784354 3.561266 0.000000 19 H 2.784354 3.561266 3.326518 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4925815 0.7034203 0.6267545 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5303858312 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.964487853566E-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=1.22D-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 -0.000160454 -0.000000248 0.000770581 2 6 -0.000160454 0.000000313 0.000770582 3 6 -0.000308004 -0.000034926 -0.000138247 4 6 -0.000476700 0.000011645 -0.001163932 5 6 -0.000476699 -0.000011727 -0.001163929 6 6 -0.000308002 0.000034922 -0.000138246 7 6 -0.000168806 -0.000115230 0.001251254 8 6 -0.000168803 0.000115333 0.001251248 9 1 -0.000025323 -0.000002977 -0.000012845 10 1 -0.000040463 -0.000003987 -0.000169904 11 1 -0.000040463 0.000003975 -0.000169904 12 1 -0.000025323 0.000002976 -0.000012845 13 1 -0.000023617 0.000043683 0.000160294 14 1 -0.000023618 -0.000043670 0.000160298 15 16 0.000715911 0.000000000 0.000189314 16 8 -0.000839429 -0.000000063 -0.001829363 17 8 0.002586246 -0.000000030 -0.000036552 18 1 -0.000028001 -0.000079750 0.000141101 19 1 -0.000028000 0.000079761 0.000141095 ------------------------------------------------------------------- Cartesian Forces: Max 0.002586246 RMS 0.000582060 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 = 0.006106853 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 12.69943 # 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 -0.710590 -0.711561 -0.306916 2 6 0 -0.710576 0.711551 -0.306972 3 6 0 -1.898571 1.411774 -0.127091 4 6 0 -3.089899 0.697458 0.075883 5 6 0 -3.089913 -0.697390 0.075938 6 6 0 -1.898599 -1.411746 -0.126981 7 6 0 0.646455 -1.327428 -0.398947 8 6 0 0.646481 1.327384 -0.399051 9 1 0 -1.905190 2.499994 -0.123780 10 1 0 -4.018900 1.241887 0.241811 11 1 0 -4.018925 -1.241788 0.241907 12 1 0 -1.905240 -2.499966 -0.123585 13 1 0 0.738485 -2.239407 0.221573 14 1 0 0.738530 2.239409 0.221397 15 16 0 1.708025 -0.000011 0.144624 16 8 0 2.943369 -0.000053 -0.604897 17 8 0 1.766442 0.000045 1.588596 18 1 0 0.879511 -1.672220 -1.425330 19 1 0 0.879545 1.672090 -1.425462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423111 0.000000 3 C 2.439710 1.390684 0.000000 4 C 2.791591 2.409970 1.403820 0.000000 5 C 2.409970 2.791591 2.430862 1.394848 0.000000 6 C 1.390684 2.439710 2.823520 2.430862 1.403820 7 C 1.493095 2.451005 3.748906 4.276210 3.818758 8 C 2.451005 1.493095 2.560933 3.818758 4.276210 9 H 3.431427 2.158517 1.088245 2.166227 3.415659 10 H 3.880976 3.395207 2.158876 1.089485 2.156693 11 H 3.395207 3.880976 3.416643 2.156693 1.089485 12 H 2.158517 3.431427 3.911747 3.415659 2.166227 13 H 2.171044 3.329758 4.517384 4.827311 4.129850 14 H 3.329758 2.171044 2.785808 4.129850 4.827311 15 S 2.561228 2.561228 3.882590 4.848842 4.848842 16 O 3.734495 3.734495 5.066156 6.111490 6.111490 17 O 3.199224 3.199224 4.285894 5.134076 5.134076 18 H 2.168442 3.075949 4.349044 4.860580 4.354358 19 H 3.075949 2.168442 3.077573 4.354357 4.860579 6 7 8 9 10 6 C 0.000000 7 C 2.560933 0.000000 8 C 3.748906 2.654813 0.000000 9 H 3.911747 4.608229 2.821669 0.000000 10 H 3.416643 5.364466 4.709968 2.486818 0.000000 11 H 2.158876 4.709968 5.364466 4.313066 2.483674 12 H 1.088245 2.821669 4.608229 4.999960 4.313066 13 H 2.785808 1.106896 3.621552 5.437850 5.895128 14 H 4.517384 3.621552 1.106896 2.678863 4.860927 15 S 3.882590 1.784499 1.784499 4.401976 5.860839 16 O 5.066156 2.660856 2.660856 5.476334 7.122677 17 O 4.285894 2.639486 2.639486 4.760553 6.068458 18 H 3.077573 1.107546 3.178864 5.182274 5.938503 19 H 4.349044 3.178864 1.107546 3.183481 5.192267 11 12 13 14 15 11 H 0.000000 12 H 2.486818 0.000000 13 H 4.860927 2.678864 0.000000 14 H 5.895128 5.437850 4.478816 0.000000 15 S 5.860839 4.401976 2.441479 2.441479 0.000000 16 O 7.122677 5.476334 3.249503 3.249503 1.444942 17 O 6.068459 4.760553 2.817905 2.817905 1.445154 18 H 5.192267 3.183480 1.747535 4.246461 2.438744 19 H 5.938502 5.182274 4.246461 1.747535 2.438744 16 17 18 19 16 O 0.000000 17 O 2.489292 0.000000 18 H 2.780065 3.559055 0.000000 19 H 2.780065 3.559055 3.344310 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4946561 0.7019915 0.6253671 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4497640029 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.chk" B after Tr= -0.000284 0.000000 0.000280 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967438932638E-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 -0.000154544 -0.000000709 0.000739522 2 6 -0.000154544 0.000000771 0.000739520 3 6 -0.000290389 -0.000034145 -0.000136069 4 6 -0.000443972 0.000011581 -0.001121457 5 6 -0.000443971 -0.000011660 -0.001121455 6 6 -0.000290387 0.000034141 -0.000136069 7 6 -0.000162090 -0.000110853 0.001214947 8 6 -0.000162087 0.000110952 0.001214940 9 1 -0.000023840 -0.000002914 -0.000012622 10 1 -0.000036778 -0.000003952 -0.000163431 11 1 -0.000036778 0.000003940 -0.000163431 12 1 -0.000023839 0.000002914 -0.000012622 13 1 -0.000023002 0.000044014 0.000155256 14 1 -0.000023004 -0.000044001 0.000155261 15 16 0.000674824 0.000000000 0.000184213 16 8 -0.000842415 -0.000000060 -0.001754314 17 8 0.002490254 -0.000000029 -0.000059456 18 1 -0.000026719 -0.000077137 0.000138636 19 1 -0.000026717 0.000077149 0.000138631 ------------------------------------------------------------------- Cartesian Forces: Max 0.002490254 RMS 0.000560901 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 = 0.006395133 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 12.94374 # 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 -0.711828 -0.711474 -0.300228 2 6 0 -0.711814 0.711465 -0.300283 3 6 0 -1.901128 1.411644 -0.128353 4 6 0 -3.093968 0.697472 0.065716 5 6 0 -3.093982 -0.697406 0.065770 6 6 0 -1.901156 -1.411616 -0.128242 7 6 0 0.644906 -1.328383 -0.387864 8 6 0 0.644933 1.328339 -0.387968 9 1 0 -1.907718 2.499873 -0.125165 10 1 0 -4.024218 1.241921 0.224411 11 1 0 -4.024243 -1.241823 0.224508 12 1 0 -1.907768 -2.499845 -0.124970 13 1 0 0.736054 -2.236019 0.239342 14 1 0 0.736099 2.236023 0.239166 15 16 0 1.710171 -0.000011 0.145198 16 8 0 2.937849 -0.000054 -0.617033 17 8 0 1.783414 0.000045 1.588502 18 1 0 0.876940 -1.681186 -1.411884 19 1 0 0.876973 1.681058 -1.412016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422940 0.000000 3 C 2.439592 1.390783 0.000000 4 C 2.791708 2.410147 1.403770 0.000000 5 C 2.410147 2.791708 2.430776 1.394878 0.000000 6 C 1.390783 2.439592 2.823260 2.430776 1.403770 7 C 1.492978 2.451395 3.749318 4.276565 3.818796 8 C 2.451395 1.492978 2.560618 3.818796 4.276565 9 H 3.431261 2.158531 1.088254 2.166165 3.415592 10 H 3.881098 3.395395 2.158879 1.089483 2.156732 11 H 3.395395 3.881098 3.416579 2.156732 1.089483 12 H 2.158531 3.431261 3.911496 3.415592 2.166165 13 H 2.170653 3.327940 4.516124 4.827483 4.131179 14 H 3.327940 2.170653 2.787407 4.131179 4.827483 15 S 2.563331 2.563331 3.887041 4.855158 4.855158 16 O 3.731840 3.731840 5.064326 6.110279 6.110279 17 O 3.209329 3.209329 4.303029 5.156951 5.156951 18 H 2.168019 3.079704 4.350944 4.858953 4.349656 19 H 3.079704 2.168019 3.072169 4.349656 4.858953 6 7 8 9 10 6 C 0.000000 7 C 2.560618 0.000000 8 C 3.749318 2.656722 0.000000 9 H 3.911496 4.608736 2.820919 0.000000 10 H 3.416579 5.364891 4.709930 2.486809 0.000000 11 H 2.158879 4.709930 5.364891 4.313031 2.483743 12 H 1.088254 2.820919 4.608736 4.999718 4.313031 13 H 2.787407 1.107023 3.620286 5.436090 5.895462 14 H 4.516124 3.620286 1.107023 2.681814 4.863031 15 S 3.887041 1.784240 1.784240 4.405865 5.867869 16 O 5.064326 2.659805 2.659805 5.474586 7.121861 17 O 4.303029 2.639496 2.639496 4.776009 6.093569 18 H 3.072169 1.107667 3.187393 5.185675 5.936612 19 H 4.350944 3.187393 1.107667 3.175052 5.185789 11 12 13 14 15 11 H 0.000000 12 H 2.486809 0.000000 13 H 4.863031 2.681814 0.000000 14 H 5.895463 5.436091 4.472043 0.000000 15 S 5.867869 4.405865 2.440799 2.440799 0.000000 16 O 7.121861 5.474586 3.252817 3.252817 1.445057 17 O 6.093570 4.776009 2.813748 2.813748 1.445161 18 H 5.185789 3.175051 1.747637 4.253273 2.438263 19 H 5.936612 5.185675 4.253273 1.747637 2.438263 16 17 18 19 16 O 0.000000 17 O 2.489399 0.000000 18 H 2.775849 3.556761 0.000000 19 H 2.775849 3.556761 3.362244 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4966489 0.7006022 0.6240185 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3712392124 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.970283916544E-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 -0.000148672 -0.000001176 0.000709264 2 6 -0.000148671 0.000001236 0.000709266 3 6 -0.000273359 -0.000033375 -0.000133696 4 6 -0.000412702 0.000011506 -0.001079765 5 6 -0.000412701 -0.000011582 -0.001079761 6 6 -0.000273358 0.000033370 -0.000133696 7 6 -0.000155468 -0.000106471 0.001178709 8 6 -0.000155466 0.000106568 0.001178703 9 1 -0.000022408 -0.000002853 -0.000012379 10 1 -0.000033274 -0.000003918 -0.000157097 11 1 -0.000033274 0.000003906 -0.000157097 12 1 -0.000022408 0.000002852 -0.000012379 13 1 -0.000022380 0.000044304 0.000150188 14 1 -0.000022381 -0.000044292 0.000150191 15 16 0.000635418 0.000000001 0.000178978 16 8 -0.000843577 -0.000000057 -0.001680661 17 8 0.002395662 -0.000000030 -0.000081026 18 1 -0.000025491 -0.000074490 0.000136132 19 1 -0.000025490 0.000074500 0.000136126 ------------------------------------------------------------------- Cartesian Forces: Max 0.002395662 RMS 0.000540149 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 = 0.006702960 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 13.18806 # 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 -0.713060 -0.711389 -0.293571 2 6 0 -0.713045 0.711380 -0.293626 3 6 0 -1.903623 1.411516 -0.129638 4 6 0 -3.097899 0.697488 0.055558 5 6 0 -3.097913 -0.697421 0.055612 6 6 0 -1.903651 -1.411488 -0.129527 7 6 0 0.643362 -1.329330 -0.376707 8 6 0 0.643388 1.329287 -0.376811 9 1 0 -1.910182 2.499754 -0.126574 10 1 0 -4.029335 1.241954 0.207054 11 1 0 -4.029359 -1.241857 0.207150 12 1 0 -1.910232 -2.499726 -0.126379 13 1 0 0.733605 -2.232512 0.257245 14 1 0 0.733650 2.232517 0.257069 15 16 0 1.712259 -0.000011 0.145775 16 8 0 2.932120 -0.000054 -0.629112 17 8 0 1.800360 0.000044 1.588259 18 1 0 0.874416 -1.690220 -1.398256 19 1 0 0.874450 1.690093 -1.398389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422769 0.000000 3 C 2.439475 1.390883 0.000000 4 C 2.791824 2.410321 1.403719 0.000000 5 C 2.410321 2.791824 2.430692 1.394909 0.000000 6 C 1.390883 2.439475 2.823004 2.430692 1.403719 7 C 1.492863 2.451783 3.749721 4.276899 3.818814 8 C 2.451783 1.492863 2.560297 3.818814 4.276899 9 H 3.431098 2.158547 1.088262 2.166104 3.415527 10 H 3.881218 3.395580 2.158880 1.089480 2.156770 11 H 3.395580 3.881218 3.416514 2.156770 1.089480 12 H 2.158547 3.431098 3.911249 3.415527 2.166104 13 H 2.170265 3.326072 4.514818 4.827628 4.132516 14 H 3.326072 2.170265 2.789049 4.132516 4.827628 15 S 2.565395 2.565395 3.891383 4.861302 4.861302 16 O 3.729064 3.729064 5.062254 6.108720 6.108720 17 O 3.219425 3.219425 4.320059 5.179627 5.179627 18 H 2.167607 3.083492 4.352891 4.857366 4.344972 19 H 3.083492 2.167607 3.066761 4.344972 4.857366 6 7 8 9 10 6 C 0.000000 7 C 2.560297 0.000000 8 C 3.749721 2.658617 0.000000 9 H 3.911249 4.609233 2.820165 0.000000 10 H 3.416514 5.365293 4.709869 2.486801 0.000000 11 H 2.158880 4.709869 5.365293 4.312997 2.483811 12 H 1.088262 2.820165 4.609233 4.999480 4.312997 13 H 2.789049 1.107148 3.618919 5.434268 5.895763 14 H 4.514819 3.618919 1.107148 2.684855 4.865155 15 S 3.891383 1.783988 1.783988 4.409657 5.874702 16 O 5.062254 2.658777 2.658777 5.472611 7.120646 17 O 4.320059 2.639502 2.639502 4.791380 6.118448 18 H 3.066761 1.107786 3.195958 5.189128 5.934765 19 H 4.352891 3.195958 1.107786 3.166582 5.179322 11 12 13 14 15 11 H 0.000000 12 H 2.486800 0.000000 13 H 4.865155 2.684855 0.000000 14 H 5.895763 5.434268 4.465029 0.000000 15 S 5.874702 4.409657 2.440132 2.440132 0.000000 16 O 7.120646 5.472611 3.256219 3.256219 1.445168 17 O 6.118448 4.791380 2.809603 2.809603 1.445172 18 H 5.179322 3.166581 1.747739 4.260022 2.437789 19 H 5.934765 5.189127 4.260021 1.747739 2.437789 16 17 18 19 16 O 0.000000 17 O 2.489501 0.000000 18 H 2.771712 3.554383 0.000000 19 H 2.771712 3.554383 3.380312 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4985617 0.6992521 0.6227082 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2948152136 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.973024744328E-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=6.39D-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 -0.000142859 -0.000001667 0.000679794 2 6 -0.000142859 0.000001724 0.000679791 3 6 -0.000256888 -0.000032612 -0.000131153 4 6 -0.000382866 0.000011395 -0.001038847 5 6 -0.000382866 -0.000011468 -0.001038845 6 6 -0.000256887 0.000032607 -0.000131152 7 6 -0.000148950 -0.000102098 0.001142571 8 6 -0.000148948 0.000102191 0.001142564 9 1 -0.000021025 -0.000002793 -0.000012118 10 1 -0.000029950 -0.000003883 -0.000150898 11 1 -0.000029950 0.000003872 -0.000150899 12 1 -0.000021025 0.000002792 -0.000012118 13 1 -0.000021751 0.000044551 0.000145091 14 1 -0.000021753 -0.000044540 0.000145095 15 16 0.000597689 0.000000000 0.000173629 16 8 -0.000842995 -0.000000054 -0.001608423 17 8 0.002302520 -0.000000028 -0.000101257 18 1 -0.000024319 -0.000071810 0.000133590 19 1 -0.000024317 0.000071822 0.000133585 ------------------------------------------------------------------- Cartesian Forces: Max 0.002302520 RMS 0.000519805 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 = 0.007031477 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 13.43238 # 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 -0.714283 -0.711305 -0.286945 2 6 0 -0.714269 0.711296 -0.287000 3 6 0 -1.906054 1.411390 -0.130945 4 6 0 -3.101691 0.697503 0.045410 5 6 0 -3.101705 -0.697438 0.045464 6 6 0 -1.906082 -1.411362 -0.130835 7 6 0 0.641821 -1.330268 -0.365478 8 6 0 0.641847 1.330227 -0.365583 9 1 0 -1.912580 2.499637 -0.128005 10 1 0 -4.034253 1.241986 0.189737 11 1 0 -4.034277 -1.241890 0.189834 12 1 0 -1.912630 -2.499609 -0.127810 13 1 0 0.731139 -2.228881 0.275278 14 1 0 0.731183 2.228888 0.275103 15 16 0 1.714287 -0.000011 0.146355 16 8 0 2.926182 -0.000054 -0.641130 17 8 0 1.817274 0.000044 1.587867 18 1 0 0.871939 -1.699317 -1.384448 19 1 0 0.871973 1.699191 -1.384581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422601 0.000000 3 C 2.439362 1.390984 0.000000 4 C 2.791938 2.410492 1.403668 0.000000 5 C 2.410492 2.791938 2.430608 1.394941 0.000000 6 C 1.390984 2.439362 2.822752 2.430608 1.403668 7 C 1.492750 2.452167 3.750115 4.277215 3.818813 8 C 2.452167 1.492750 2.559970 3.818813 4.277215 9 H 3.430936 2.158562 1.088271 2.166043 3.415464 10 H 3.881336 3.395762 2.158880 1.089478 2.156809 11 H 3.395762 3.881336 3.416450 2.156809 1.089478 12 H 2.158562 3.430936 3.911005 3.415464 2.166043 13 H 2.169880 3.324155 4.513466 4.827748 4.133863 14 H 3.324155 2.169880 2.790735 4.133863 4.827748 15 S 2.567418 2.567418 3.895615 4.867274 4.867275 16 O 3.726166 3.726166 5.059938 6.106814 6.106814 17 O 3.229507 3.229507 4.336979 5.202100 5.202100 18 H 2.167206 3.087313 4.354884 4.855819 4.340306 19 H 3.087313 2.167206 3.061351 4.340306 4.855819 6 7 8 9 10 6 C 0.000000 7 C 2.559970 0.000000 8 C 3.750115 2.660495 0.000000 9 H 3.911005 4.609721 2.819408 0.000000 10 H 3.416450 5.365670 4.709785 2.486793 0.000000 11 H 2.158880 4.709785 5.365670 4.312963 2.483876 12 H 1.088271 2.819408 4.609721 4.999245 4.312963 13 H 2.790735 1.107272 3.617448 5.432382 5.896032 14 H 4.513466 3.617448 1.107272 2.687989 4.867303 15 S 3.895615 1.783743 1.783743 4.413352 5.881339 16 O 5.059938 2.657773 2.657773 5.470409 7.119035 17 O 4.336979 2.639504 2.639504 4.806662 6.143090 18 H 3.061350 1.107903 3.204554 5.192630 5.932962 19 H 4.354883 3.204554 1.107903 3.158074 5.172868 11 12 13 14 15 11 H 0.000000 12 H 2.486793 0.000000 13 H 4.867303 2.687989 0.000000 14 H 5.896032 5.432382 4.457770 0.000000 15 S 5.881339 4.413352 2.439480 2.439480 0.000000 16 O 7.119035 5.470409 3.259707 3.259707 1.445276 17 O 6.143090 4.806662 2.805475 2.805475 1.445186 18 H 5.172868 3.158074 1.747843 4.266699 2.437324 19 H 5.932962 5.192630 4.266699 1.747843 2.437324 16 17 18 19 16 O 0.000000 17 O 2.489599 0.000000 18 H 2.767658 3.551921 0.000000 19 H 2.767658 3.551921 3.398508 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5003963 0.6979410 0.6214363 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2204943234 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.975663347461E-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=6.69D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-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 -0.000137092 -0.000002138 0.000651091 2 6 -0.000137091 0.000002193 0.000651093 3 6 -0.000241033 -0.000031866 -0.000128446 4 6 -0.000354397 0.000011304 -0.000998708 5 6 -0.000354396 -0.000011375 -0.000998704 6 6 -0.000241032 0.000031861 -0.000128448 7 6 -0.000142533 -0.000097736 0.001106551 8 6 -0.000142531 0.000097827 0.001106546 9 1 -0.000019696 -0.000002733 -0.000011843 10 1 -0.000026790 -0.000003851 -0.000144837 11 1 -0.000026790 0.000003840 -0.000144836 12 1 -0.000019696 0.000002733 -0.000011843 13 1 -0.000021118 0.000044755 0.000139976 14 1 -0.000021119 -0.000044744 0.000139979 15 16 0.000561526 0.000000002 0.000168210 16 8 -0.000840700 -0.000000052 -0.001537640 17 8 0.002210876 -0.000000029 -0.000120161 18 1 -0.000023196 -0.000069104 0.000131013 19 1 -0.000023195 0.000069114 0.000131007 ------------------------------------------------------------------- Cartesian Forces: Max 0.002210876 RMS 0.000499864 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 = 0.007383006 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 13.67670 # 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 -0.715498 -0.711221 -0.280349 2 6 0 -0.715484 0.711213 -0.280405 3 6 0 -1.908421 1.411266 -0.132275 4 6 0 -3.105346 0.697519 0.035272 5 6 0 -3.105360 -0.697454 0.035327 6 6 0 -1.908450 -1.411238 -0.132165 7 6 0 0.640285 -1.331198 -0.354179 8 6 0 0.640311 1.331158 -0.354283 9 1 0 -1.914912 2.499521 -0.129459 10 1 0 -4.038973 1.242017 0.172463 11 1 0 -4.038997 -1.241923 0.172559 12 1 0 -1.914962 -2.499493 -0.129264 13 1 0 0.728656 -2.225127 0.293437 14 1 0 0.728701 2.225135 0.293262 15 16 0 1.716256 -0.000011 0.146937 16 8 0 2.920036 -0.000055 -0.653085 17 8 0 1.834156 0.000044 1.587323 18 1 0 0.869508 -1.708474 -1.370459 19 1 0 0.869542 1.708349 -1.370593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422434 0.000000 3 C 2.439250 1.391085 0.000000 4 C 2.792050 2.410660 1.403615 0.000000 5 C 2.410660 2.792050 2.430525 1.394974 0.000000 6 C 1.391085 2.439250 2.822504 2.430525 1.403615 7 C 1.492638 2.452548 3.750500 4.277513 3.818796 8 C 2.452548 1.492638 2.559637 3.818796 4.277513 9 H 3.430777 2.158578 1.088279 2.165983 3.415402 10 H 3.881451 3.395942 2.158879 1.089476 2.156847 11 H 3.395942 3.881451 3.416385 2.156847 1.089476 12 H 2.158578 3.430777 3.910765 3.415402 2.165983 13 H 2.169498 3.322187 4.512068 4.827844 4.135225 14 H 3.322187 2.169498 2.792468 4.135225 4.827844 15 S 2.569400 2.569400 3.899737 4.873075 4.873076 16 O 3.723143 3.723143 5.057378 6.104562 6.104562 17 O 3.239572 3.239572 4.353785 5.224367 5.224367 18 H 2.166817 3.091165 4.356922 4.854312 4.335663 19 H 3.091165 2.166817 3.055940 4.335663 4.854312 6 7 8 9 10 6 C 0.000000 7 C 2.559637 0.000000 8 C 3.750500 2.662356 0.000000 9 H 3.910765 4.610200 2.818650 0.000000 10 H 3.416385 5.366026 4.709682 2.486786 0.000000 11 H 2.158879 4.709682 5.366026 4.312929 2.483940 12 H 1.088279 2.818650 4.610200 4.999014 4.312929 13 H 2.792468 1.107395 3.615868 5.430432 5.896270 14 H 4.512068 3.615868 1.107395 2.691221 4.869479 15 S 3.899737 1.783505 1.783505 4.416949 5.887779 16 O 5.057378 2.656794 2.656794 5.467979 7.117027 17 O 4.353786 2.639501 2.639501 4.821850 6.167492 18 H 3.055940 1.108019 3.213177 5.196181 5.931204 19 H 4.356921 3.213176 1.108019 3.149532 5.166430 11 12 13 14 15 11 H 0.000000 12 H 2.486786 0.000000 13 H 4.869479 2.691221 0.000000 14 H 5.896270 5.430432 4.450262 0.000000 15 S 5.887779 4.416949 2.438843 2.438843 0.000000 16 O 7.117027 5.467979 3.263280 3.263280 1.445380 17 O 6.167493 4.821850 2.801367 2.801367 1.445203 18 H 5.166430 3.149532 1.747947 4.273298 2.436866 19 H 5.931204 5.196181 4.273298 1.747947 2.436866 16 17 18 19 16 O 0.000000 17 O 2.489692 0.000000 18 H 2.763691 3.549374 0.000000 19 H 2.763691 3.549374 3.416823 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5021543 0.6966690 0.6202024 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1482794747 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.978201647001E-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=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.74D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.34D-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 -0.000131393 -0.000002609 0.000623149 2 6 -0.000131393 0.000002660 0.000623145 3 6 -0.000225759 -0.000031134 -0.000125599 4 6 -0.000327274 0.000011209 -0.000959339 5 6 -0.000327274 -0.000011277 -0.000959339 6 6 -0.000225757 0.000031129 -0.000125600 7 6 -0.000136226 -0.000093401 0.001070680 8 6 -0.000136224 0.000093488 0.001070673 9 1 -0.000018417 -0.000002675 -0.000011555 10 1 -0.000023793 -0.000003818 -0.000138908 11 1 -0.000023793 0.000003808 -0.000138909 12 1 -0.000018417 0.000002674 -0.000011555 13 1 -0.000020479 0.000044913 0.000134844 14 1 -0.000020480 -0.000044903 0.000134849 15 16 0.000526930 0.000000000 0.000162737 16 8 -0.000836770 -0.000000049 -0.001468326 17 8 0.002120766 -0.000000028 -0.000137742 18 1 -0.000022122 -0.000066372 0.000128399 19 1 -0.000022121 0.000066384 0.000128394 ------------------------------------------------------------------- Cartesian Forces: Max 0.002120766 RMS 0.000480326 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 = 0.007758845 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 13.92101 # 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 -0.716703 -0.711138 -0.273784 2 6 0 -0.716689 0.711131 -0.273840 3 6 0 -1.910723 1.411144 -0.133627 4 6 0 -3.108864 0.697536 0.025146 5 6 0 -3.108878 -0.697471 0.025200 6 6 0 -1.910752 -1.411116 -0.133516 7 6 0 0.638753 -1.332117 -0.342810 8 6 0 0.638780 1.332078 -0.342915 9 1 0 -1.917178 2.499408 -0.130933 10 1 0 -4.043496 1.242047 0.155230 11 1 0 -4.043521 -1.241954 0.155327 12 1 0 -1.917228 -2.499380 -0.130738 13 1 0 0.726158 -2.221245 0.311717 14 1 0 0.726203 2.221255 0.311542 15 16 0 1.718166 -0.000011 0.147521 16 8 0 2.913683 -0.000055 -0.664976 17 8 0 1.851000 0.000044 1.586627 18 1 0 0.867122 -1.717686 -1.356290 19 1 0 0.867157 1.717562 -1.356424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422269 0.000000 3 C 2.439141 1.391185 0.000000 4 C 2.792159 2.410825 1.403562 0.000000 5 C 2.410825 2.792159 2.430444 1.395007 0.000000 6 C 1.391185 2.439141 2.822260 2.430444 1.403562 7 C 1.492528 2.452926 3.750876 4.277793 3.818762 8 C 2.452926 1.492528 2.559301 3.818762 4.277793 9 H 3.430620 2.158594 1.088287 2.165923 3.415343 10 H 3.881564 3.396118 2.158877 1.089474 2.156885 11 H 3.396118 3.881564 3.416321 2.156885 1.089474 12 H 2.158594 3.430620 3.910530 3.415343 2.165923 13 H 2.169120 3.320168 4.510624 4.827918 4.136602 14 H 3.320168 2.169120 2.794250 4.136602 4.827918 15 S 2.571339 2.571339 3.903747 4.878705 4.878705 16 O 3.719996 3.719996 5.054573 6.101964 6.101964 17 O 3.249616 3.249616 4.370473 5.246424 5.246424 18 H 2.166440 3.095046 4.359003 4.852847 4.331042 19 H 3.095046 2.166440 3.050532 4.331042 4.852847 6 7 8 9 10 6 C 0.000000 7 C 2.559301 0.000000 8 C 3.750876 2.664195 0.000000 9 H 3.910530 4.610668 2.817892 0.000000 10 H 3.416321 5.366361 4.709561 2.486780 0.000000 11 H 2.158877 4.709561 5.366361 4.312896 2.484002 12 H 1.088287 2.817892 4.610668 4.998788 4.312896 13 H 2.794250 1.107517 3.614178 5.428419 5.896481 14 H 4.510624 3.614178 1.107517 2.694552 4.871684 15 S 3.903747 1.783273 1.783273 4.420448 5.894024 16 O 5.054573 2.655840 2.655840 5.465321 7.114626 17 O 4.370474 2.639493 2.639493 4.836941 6.191652 18 H 3.050532 1.108132 3.221821 5.199780 5.929493 19 H 4.359003 3.221821 1.108132 3.140960 5.160012 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 4.871684 2.694552 0.000000 14 H 5.896481 5.428419 4.442500 0.000000 15 S 5.894024 4.420448 2.438220 2.438220 0.000000 16 O 7.114626 5.465321 3.266937 3.266937 1.445480 17 O 6.191652 4.836941 2.797282 2.797282 1.445223 18 H 5.160012 3.140960 1.748052 4.279811 2.436417 19 H 5.929493 5.199779 4.279811 1.748052 2.436417 16 17 18 19 16 O 0.000000 17 O 2.489781 0.000000 18 H 2.759815 3.546741 0.000000 19 H 2.759816 3.546740 3.435249 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5038374 0.6954358 0.6190064 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0781728927 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.980641551121E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-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=8.76D-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 -0.000125773 -0.000003083 0.000595943 2 6 -0.000125773 0.000003133 0.000595948 3 6 -0.000211058 -0.000030416 -0.000122622 4 6 -0.000301466 0.000011102 -0.000920745 5 6 -0.000301465 -0.000011169 -0.000920740 6 6 -0.000211057 0.000030411 -0.000122623 7 6 -0.000130032 -0.000089097 0.001034974 8 6 -0.000130030 0.000089182 0.001034969 9 1 -0.000017189 -0.000002618 -0.000011255 10 1 -0.000020956 -0.000003787 -0.000133113 11 1 -0.000020956 0.000003777 -0.000133112 12 1 -0.000017189 0.000002617 -0.000011255 13 1 -0.000019838 0.000045026 0.000129704 14 1 -0.000019838 -0.000045015 0.000129707 15 16 0.000493863 0.000000002 0.000157223 16 8 -0.000831268 -0.000000046 -0.001400492 17 8 0.002032219 -0.000000029 -0.000154009 18 1 -0.000021097 -0.000063623 0.000125753 19 1 -0.000021096 0.000063633 0.000125748 ------------------------------------------------------------------- Cartesian Forces: Max 0.002032219 RMS 0.000461186 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 = 0.008160968 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 14.16533 # 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 -0.717898 -0.711057 -0.267248 2 6 0 -0.717884 0.711050 -0.267304 3 6 0 -1.912960 1.411024 -0.134999 4 6 0 -3.112244 0.697552 0.015030 5 6 0 -3.112258 -0.697489 0.015085 6 6 0 -1.912988 -1.410997 -0.134889 7 6 0 0.637227 -1.333025 -0.331374 8 6 0 0.637254 1.332986 -0.331479 9 1 0 -1.919375 2.499297 -0.132427 10 1 0 -4.047824 1.242077 0.138039 11 1 0 -4.047849 -1.241985 0.138136 12 1 0 -1.919425 -2.499269 -0.132232 13 1 0 0.723646 -2.217235 0.330112 14 1 0 0.723690 2.217246 0.329938 15 16 0 1.720017 -0.000011 0.148107 16 8 0 2.907123 -0.000056 -0.676799 17 8 0 1.867804 0.000044 1.585777 18 1 0 0.864782 -1.726950 -1.341940 19 1 0 0.864816 1.726827 -1.342076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422107 0.000000 3 C 2.439035 1.391286 0.000000 4 C 2.792267 2.410987 1.403508 0.000000 5 C 2.410987 2.792267 2.430364 1.395041 0.000000 6 C 1.391286 2.439035 2.822021 2.430364 1.403508 7 C 1.492421 2.453298 3.751243 4.278057 3.818714 8 C 2.453298 1.492421 2.558961 3.818714 4.278057 9 H 3.430466 2.158611 1.088294 2.165863 3.415284 10 H 3.881674 3.396291 2.158874 1.089472 2.156923 11 H 3.396291 3.881674 3.416257 2.156923 1.089472 12 H 2.158611 3.430466 3.910300 3.415284 2.165863 13 H 2.168746 3.318097 4.509133 4.827972 4.137998 14 H 3.318097 2.168746 2.796084 4.137998 4.827972 15 S 2.573234 2.573234 3.907645 4.884163 4.884163 16 O 3.716723 3.716723 5.051524 6.099022 6.099022 17 O 3.259635 3.259635 4.387039 5.268267 5.268267 18 H 2.166074 3.098954 4.361128 4.851424 4.326448 19 H 3.098954 2.166074 3.045128 4.326448 4.851423 6 7 8 9 10 6 C 0.000000 7 C 2.558961 0.000000 8 C 3.751243 2.666011 0.000000 9 H 3.910300 4.611126 2.817136 0.000000 10 H 3.416257 5.366675 4.709423 2.486775 0.000000 11 H 2.158874 4.709423 5.366675 4.312864 2.484062 12 H 1.088294 2.817136 4.611126 4.998566 4.312864 13 H 2.796084 1.107637 3.612373 5.426341 5.896665 14 H 4.509134 3.612373 1.107637 2.697986 4.873924 15 S 3.907645 1.783049 1.783049 4.423847 5.900074 16 O 5.051524 2.654911 2.654911 5.462435 7.111831 17 O 4.387039 2.639481 2.639481 4.851929 6.215564 18 H 3.045128 1.108242 3.230481 5.203423 5.927829 19 H 4.361128 3.230481 1.108242 3.132360 5.153616 11 12 13 14 15 11 H 0.000000 12 H 2.486775 0.000000 13 H 4.873923 2.697987 0.000000 14 H 5.896665 5.426341 4.434481 0.000000 15 S 5.900074 4.423847 2.437614 2.437614 0.000000 16 O 7.111831 5.462435 3.270677 3.270677 1.445576 17 O 6.215565 4.851930 2.793227 2.793227 1.445245 18 H 5.153616 3.132360 1.748158 4.286230 2.435977 19 H 5.927828 5.203423 4.286230 1.748158 2.435977 16 17 18 19 16 O 0.000000 17 O 2.489866 0.000000 18 H 2.756036 3.544021 0.000000 19 H 2.756036 3.544021 3.453777 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5054474 0.6942413 0.6178481 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0101765287 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.982984952057E-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 -0.000120236 -0.000003551 0.000569477 2 6 -0.000120237 0.000003598 0.000569471 3 6 -0.000196934 -0.000029713 -0.000119528 4 6 -0.000276932 0.000010995 -0.000882915 5 6 -0.000276932 -0.000011058 -0.000882916 6 6 -0.000196933 0.000029708 -0.000119529 7 6 -0.000123953 -0.000084837 0.000999456 8 6 -0.000123951 0.000084917 0.000999450 9 1 -0.000016012 -0.000002562 -0.000010946 10 1 -0.000018272 -0.000003755 -0.000127446 11 1 -0.000018272 0.000003746 -0.000127447 12 1 -0.000016011 0.000002561 -0.000010946 13 1 -0.000019193 0.000045089 0.000124557 14 1 -0.000019195 -0.000045079 0.000124562 15 16 0.000462287 0.000000000 0.000151685 16 8 -0.000824251 -0.000000043 -0.001334150 17 8 0.001945262 -0.000000026 -0.000168977 18 1 -0.000020119 -0.000060855 0.000123073 19 1 -0.000020117 0.000060867 0.000123069 ------------------------------------------------------------------- Cartesian Forces: Max 0.001945262 RMS 0.000442442 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 = 0.008588672 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 14.40965 # 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 -0.719081 -0.710976 -0.260742 2 6 0 -0.719067 0.710970 -0.260798 3 6 0 -1.915129 1.410907 -0.136391 4 6 0 -3.115487 0.697569 0.004927 5 6 0 -3.115501 -0.697506 0.004981 6 6 0 -1.915158 -1.410880 -0.136281 7 6 0 0.635707 -1.333920 -0.319871 8 6 0 0.635733 1.333882 -0.319976 9 1 0 -1.921505 2.499188 -0.133941 10 1 0 -4.051957 1.242105 0.120891 11 1 0 -4.051982 -1.242015 0.120988 12 1 0 -1.921555 -2.499160 -0.133745 13 1 0 0.721121 -2.213094 0.348619 14 1 0 0.721165 2.213107 0.348445 15 16 0 1.721809 -0.000011 0.148695 16 8 0 2.900358 -0.000056 -0.688551 17 8 0 1.884564 0.000043 1.584772 18 1 0 0.862486 -1.736260 -1.327410 19 1 0 0.862520 1.736139 -1.327547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421947 0.000000 3 C 2.438931 1.391386 0.000000 4 C 2.792372 2.411145 1.403453 0.000000 5 C 2.411145 2.792372 2.430285 1.395075 0.000000 6 C 1.391386 2.438931 2.821787 2.430285 1.403453 7 C 1.492315 2.453666 3.751600 4.278305 3.818653 8 C 2.453666 1.492315 2.558620 3.818653 4.278305 9 H 3.430314 2.158627 1.088302 2.165804 3.415228 10 H 3.881782 3.396461 2.158871 1.089469 2.156960 11 H 3.396461 3.881782 3.416194 2.156960 1.089469 12 H 2.158627 3.430314 3.910074 3.415228 2.165804 13 H 2.168377 3.315974 4.507597 4.828006 4.139415 14 H 3.315974 2.168377 2.797970 4.139415 4.828006 15 S 2.575084 2.575084 3.911430 4.889450 4.889450 16 O 3.713323 3.713323 5.048229 6.095735 6.095735 17 O 3.269624 3.269624 4.403477 5.289893 5.289893 18 H 2.165720 3.102887 4.363294 4.850043 4.321881 19 H 3.102887 2.165720 3.039731 4.321881 4.850043 6 7 8 9 10 6 C 0.000000 7 C 2.558620 0.000000 8 C 3.751600 2.667802 0.000000 9 H 3.910074 4.611574 2.816383 0.000000 10 H 3.416194 5.366970 4.709271 2.486770 0.000000 11 H 2.158871 4.709271 5.366970 4.312832 2.484120 12 H 1.088302 2.816383 4.611574 4.998348 4.312832 13 H 2.797970 1.107755 3.610450 5.424199 5.896824 14 H 4.507598 3.610450 1.107755 2.701526 4.876200 15 S 3.911430 1.782831 1.782831 4.427145 5.905930 16 O 5.048229 2.654009 2.654009 5.459320 7.108646 17 O 4.403477 2.639464 2.639464 4.866812 6.239227 18 H 3.039731 1.108351 3.239154 5.207110 5.926212 19 H 4.363294 3.239154 1.108351 3.123737 5.147245 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 4.876200 2.701526 0.000000 14 H 5.896824 5.424199 4.426201 0.000000 15 S 5.905930 4.427146 2.437023 2.437023 0.000000 16 O 7.108646 5.459320 3.274497 3.274497 1.445669 17 O 6.239227 4.866812 2.789203 2.789203 1.445270 18 H 5.147245 3.123737 1.748264 4.292548 2.435546 19 H 5.926212 5.207110 4.292548 1.748264 2.435546 16 17 18 19 16 O 0.000000 17 O 2.489947 0.000000 18 H 2.752357 3.541215 0.000000 19 H 2.752357 3.541215 3.472400 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5069860 0.6930855 0.6167274 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9442945239 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.chk" B after Tr= -0.000240 0.000000 0.000329 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.985233723704E-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 -0.000114792 -0.000004006 0.000543724 2 6 -0.000114792 0.000004052 0.000543730 3 6 -0.000183373 -0.000029027 -0.000116331 4 6 -0.000253641 0.000010878 -0.000845860 5 6 -0.000253640 -0.000010939 -0.000845853 6 6 -0.000183372 0.000029021 -0.000116332 7 6 -0.000118016 -0.000080669 0.000964140 8 6 -0.000118014 0.000080747 0.000964136 9 1 -0.000014886 -0.000002504 -0.000010626 10 1 -0.000015738 -0.000003725 -0.000121910 11 1 -0.000015738 0.000003715 -0.000121909 12 1 -0.000014886 0.000002504 -0.000010627 13 1 -0.000018546 0.000045103 0.000119424 14 1 -0.000018546 -0.000045093 0.000119426 15 16 0.000432170 0.000000003 0.000146123 16 8 -0.000815756 -0.000000041 -0.001269325 17 8 0.001859932 -0.000000029 -0.000182598 18 1 -0.000019183 -0.000058067 0.000120336 19 1 -0.000019183 0.000058075 0.000120331 ------------------------------------------------------------------- Cartesian Forces: Max 0.001859932 RMS 0.000424091 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 = 0.009041290 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 14.65397 # 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 -0.720253 -0.710897 -0.254265 2 6 0 -0.720239 0.710892 -0.254321 3 6 0 -1.917232 1.410793 -0.137803 4 6 0 -3.118594 0.697586 -0.005165 5 6 0 -3.118608 -0.697524 -0.005110 6 6 0 -1.917260 -1.410765 -0.137693 7 6 0 0.634192 -1.334801 -0.308304 8 6 0 0.634219 1.334764 -0.308409 9 1 0 -1.923566 2.499081 -0.135472 10 1 0 -4.055898 1.242133 0.103784 11 1 0 -4.055923 -1.242043 0.103881 12 1 0 -1.923616 -2.499054 -0.135277 13 1 0 0.718583 -2.208821 0.367231 14 1 0 0.718627 2.208836 0.367057 15 16 0 1.723542 -0.000011 0.149283 16 8 0 2.893387 -0.000056 -0.700232 17 8 0 1.901278 0.000043 1.583611 18 1 0 0.860233 -1.745613 -1.312702 19 1 0 0.860267 1.745493 -1.312839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421789 0.000000 3 C 2.438830 1.391485 0.000000 4 C 2.792475 2.411299 1.403399 0.000000 5 C 2.411299 2.792475 2.430208 1.395110 0.000000 6 C 1.391485 2.438830 2.821558 2.430208 1.403399 7 C 1.492212 2.454028 3.751949 4.278539 3.818580 8 C 2.454028 1.492212 2.558278 3.818580 4.278539 9 H 3.430166 2.158644 1.088309 2.165747 3.415173 10 H 3.881888 3.396627 2.158866 1.089467 2.156997 11 H 3.396627 3.881888 3.416131 2.156997 1.089467 12 H 2.158644 3.430166 3.909853 3.415173 2.165747 13 H 2.168013 3.313798 4.506016 4.828023 4.140856 14 H 3.313798 2.168013 2.799912 4.140856 4.828023 15 S 2.576886 2.576886 3.915102 4.894566 4.894566 16 O 3.709795 3.709795 5.044688 6.092105 6.092105 17 O 3.279581 3.279581 4.419785 5.311298 5.311298 18 H 2.165378 3.106844 4.365501 4.848705 4.317344 19 H 3.106843 2.165378 3.034343 4.317344 4.848704 6 7 8 9 10 6 C 0.000000 7 C 2.558278 0.000000 8 C 3.751949 2.669565 0.000000 9 H 3.909853 4.612012 2.815635 0.000000 10 H 3.416131 5.367247 4.709106 2.486766 0.000000 11 H 2.158866 4.709106 5.367247 4.312801 2.484176 12 H 1.088309 2.815635 4.612012 4.998135 4.312801 13 H 2.799912 1.107872 3.608407 5.421993 5.896961 14 H 4.506017 3.608407 1.107872 2.705173 4.878516 15 S 3.915102 1.782620 1.782620 4.430344 5.911591 16 O 5.044688 2.653133 2.653133 5.455977 7.105071 17 O 4.419785 2.639443 2.639443 4.881585 6.262636 18 H 3.034343 1.108457 3.247832 5.210838 5.924643 19 H 4.365500 3.247832 1.108457 3.115095 5.140902 11 12 13 14 15 11 H 0.000000 12 H 2.486766 0.000000 13 H 4.878516 2.705173 0.000000 14 H 5.896961 5.421993 4.417657 0.000000 15 S 5.911592 4.430344 2.436449 2.436449 0.000000 16 O 7.105071 5.455977 3.278398 3.278398 1.445757 17 O 6.262636 4.881585 2.785216 2.785216 1.445298 18 H 5.140902 3.115095 1.748371 4.298757 2.435124 19 H 5.924643 5.210838 4.298757 1.748371 2.435124 16 17 18 19 16 O 0.000000 17 O 2.490024 0.000000 18 H 2.748782 3.538322 0.000000 19 H 2.748783 3.538322 3.491106 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5084548 0.6919682 0.6156441 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8805232540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.987389717601E-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=1.26D-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=9.03D-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=3.92D-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 -0.000109454 -0.000004479 0.000518681 2 6 -0.000109455 0.000004522 0.000518675 3 6 -0.000170376 -0.000028358 -0.000113032 4 6 -0.000231557 0.000010758 -0.000809551 5 6 -0.000231558 -0.000010816 -0.000809553 6 6 -0.000170375 0.000028352 -0.000113031 7 6 -0.000112166 -0.000076510 0.000929048 8 6 -0.000112164 0.000076585 0.000929042 9 1 -0.000013807 -0.000002452 -0.000010302 10 1 -0.000013347 -0.000003694 -0.000116500 11 1 -0.000013348 0.000003685 -0.000116501 12 1 -0.000013807 0.000002451 -0.000010301 13 1 -0.000017898 0.000045065 0.000114281 14 1 -0.000017900 -0.000045057 0.000114287 15 16 0.000403465 -0.000000001 0.000140586 16 8 -0.000805882 -0.000000039 -0.001205989 17 8 0.001776213 -0.000000025 -0.000195017 18 1 -0.000018293 -0.000055279 0.000117592 19 1 -0.000018291 0.000055291 0.000117588 ------------------------------------------------------------------- Cartesian Forces: Max 0.001776213 RMS 0.000406124 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 = 0.009534901 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 14.89828 # 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 -0.721412 -0.710820 -0.247816 2 6 0 -0.721398 0.710815 -0.247872 3 6 0 -1.919266 1.410681 -0.139234 4 6 0 -3.121564 0.697603 -0.015244 5 6 0 -3.121578 -0.697542 -0.015189 6 6 0 -1.919294 -1.410654 -0.139123 7 6 0 0.632684 -1.335667 -0.296674 8 6 0 0.632710 1.335631 -0.296778 9 1 0 -1.925558 2.498977 -0.137021 10 1 0 -4.059646 1.242159 0.086720 11 1 0 -4.059671 -1.242071 0.086817 12 1 0 -1.925608 -2.498950 -0.136826 13 1 0 0.716034 -2.204414 0.385943 14 1 0 0.716078 2.204430 0.385770 15 16 0 1.725216 -0.000011 0.149872 16 8 0 2.886212 -0.000057 -0.711838 17 8 0 1.917942 0.000043 1.582293 18 1 0 0.858023 -1.755003 -1.297815 19 1 0 0.858058 1.754885 -1.297953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421634 0.000000 3 C 2.438731 1.391583 0.000000 4 C 2.792575 2.411450 1.403344 0.000000 5 C 2.411450 2.792575 2.430133 1.395145 0.000000 6 C 1.391583 2.438731 2.821335 2.430133 1.403344 7 C 1.492111 2.454385 3.752288 4.278758 3.818497 8 C 2.454385 1.492111 2.557936 3.818497 4.278758 9 H 3.430020 2.158661 1.088317 2.165690 3.415120 10 H 3.881990 3.396790 2.158861 1.089466 2.157034 11 H 3.396790 3.881990 3.416069 2.157034 1.089466 12 H 2.158661 3.430020 3.909637 3.415120 2.165690 13 H 2.167655 3.311569 4.504390 4.828024 4.142323 14 H 3.311569 2.167655 2.801911 4.142323 4.828024 15 S 2.578641 2.578641 3.918658 4.899511 4.899511 16 O 3.706137 3.706137 5.040901 6.088132 6.088132 17 O 3.289501 3.289501 4.435957 5.332479 5.332479 18 H 2.165048 3.110821 4.367746 4.847410 4.312839 19 H 3.110821 2.165048 3.028966 4.312839 4.847410 6 7 8 9 10 6 C 0.000000 7 C 2.557936 0.000000 8 C 3.752288 2.671298 0.000000 9 H 3.909637 4.612438 2.814895 0.000000 10 H 3.416069 5.367507 4.708929 2.486762 0.000000 11 H 2.158861 4.708929 5.367507 4.312770 2.484230 12 H 1.088317 2.814895 4.612438 4.997927 4.312770 13 H 2.801911 1.107987 3.606241 5.419723 5.897077 14 H 4.504390 3.606241 1.107987 2.708931 4.880874 15 S 3.918658 1.782416 1.782416 4.433441 5.917060 16 O 5.040901 2.652284 2.652284 5.452405 7.101109 17 O 4.435957 2.639418 2.639418 4.896244 6.285789 18 H 3.028966 1.108560 3.256511 5.214606 5.923123 19 H 4.367746 3.256511 1.108560 3.106437 5.134590 11 12 13 14 15 11 H 0.000000 12 H 2.486762 0.000000 13 H 4.880874 2.708931 0.000000 14 H 5.897077 5.419723 4.408845 0.000000 15 S 5.917060 4.433441 2.435892 2.435892 0.000000 16 O 7.101109 5.452405 3.282376 3.282376 1.445842 17 O 6.285789 4.896244 2.781271 2.781271 1.445328 18 H 5.134590 3.106437 1.748477 4.304849 2.434712 19 H 5.923123 5.214606 4.304849 1.748477 2.434712 16 17 18 19 16 O 0.000000 17 O 2.490097 0.000000 18 H 2.745316 3.535342 0.000000 19 H 2.745316 3.535342 3.509888 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5098556 0.6908892 0.6145981 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8188663350 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.989454753116E-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=3.68D-05 Max=3.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.21D-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 -0.000104221 -0.000004937 0.000494314 2 6 -0.000104220 0.000004979 0.000494319 3 6 -0.000157931 -0.000027706 -0.000109641 4 6 -0.000210646 0.000010635 -0.000774005 5 6 -0.000210646 -0.000010692 -0.000773998 6 6 -0.000157931 0.000027701 -0.000109643 7 6 -0.000106447 -0.000072422 0.000894189 8 6 -0.000106446 0.000072495 0.000894186 9 1 -0.000012776 -0.000002400 -0.000009969 10 1 -0.000011095 -0.000003665 -0.000111219 11 1 -0.000011095 0.000003656 -0.000111218 12 1 -0.000012776 0.000002399 -0.000009970 13 1 -0.000017250 0.000044979 0.000109150 14 1 -0.000017251 -0.000044969 0.000109151 15 16 0.000376135 0.000000004 0.000135067 16 8 -0.000794651 -0.000000036 -0.001144158 17 8 0.001694137 -0.000000029 -0.000206188 18 1 -0.000017445 -0.000052487 0.000114820 19 1 -0.000017444 0.000052495 0.000114815 ------------------------------------------------------------------- Cartesian Forces: Max 0.001694137 RMS 0.000388537 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 = 0.010065476 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 15.14260 # 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 -0.722557 -0.710744 -0.241395 2 6 0 -0.722543 0.710739 -0.241451 3 6 0 -1.921232 1.410572 -0.140682 4 6 0 -3.124398 0.697620 -0.025310 5 6 0 -3.124412 -0.697560 -0.025255 6 6 0 -1.921260 -1.410545 -0.140572 7 6 0 0.631182 -1.336517 -0.284982 8 6 0 0.631209 1.336482 -0.285087 9 1 0 -1.927480 2.498876 -0.138587 10 1 0 -4.063203 1.242185 0.069698 11 1 0 -4.063228 -1.242098 0.069795 12 1 0 -1.927530 -2.498848 -0.138392 13 1 0 0.713475 -2.199872 0.404750 14 1 0 0.713519 2.199890 0.404577 15 16 0 1.726830 -0.000011 0.150462 16 8 0 2.878835 -0.000057 -0.723367 17 8 0 1.934552 0.000043 1.580818 18 1 0 0.855855 -1.764427 -1.282751 19 1 0 0.855890 1.764309 -1.282889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421483 0.000000 3 C 2.438636 1.391680 0.000000 4 C 2.792673 2.411596 1.403290 0.000000 5 C 2.411596 2.792673 2.430059 1.395180 0.000000 6 C 1.391680 2.438636 2.821117 2.430059 1.403290 7 C 1.492013 2.454735 3.752617 4.278963 3.818404 8 C 2.454735 1.492013 2.557595 3.818404 4.278963 9 H 3.429878 2.158677 1.088324 2.165634 3.415069 10 H 3.882090 3.396948 2.158855 1.089464 2.157070 11 H 3.396948 3.882090 3.416008 2.157070 1.089464 12 H 2.158677 3.429878 3.909427 3.415069 2.165634 13 H 2.167302 3.309287 4.502720 4.828010 4.143817 14 H 3.309287 2.167302 2.803968 4.143818 4.828010 15 S 2.580347 2.580347 3.922100 4.904284 4.904284 16 O 3.702350 3.702350 5.036867 6.083818 6.083818 17 O 3.299380 3.299380 4.451991 5.353433 5.353433 18 H 2.164730 3.114818 4.370029 4.846158 4.308367 19 H 3.114818 2.164730 3.023602 4.308367 4.846158 6 7 8 9 10 6 C 0.000000 7 C 2.557595 0.000000 8 C 3.752617 2.672999 0.000000 9 H 3.909427 4.612854 2.814162 0.000000 10 H 3.416008 5.367751 4.708744 2.486759 0.000000 11 H 2.158855 4.708744 5.367751 4.312741 2.484283 12 H 1.088324 2.814162 4.612854 4.997725 4.312741 13 H 2.803968 1.108099 3.603948 5.417388 5.897174 14 H 4.502720 3.603948 1.108099 2.712802 4.883279 15 S 3.922100 1.782219 1.782219 4.436436 5.922336 16 O 5.036867 2.651462 2.651462 5.448604 7.096760 17 O 4.451991 2.639389 2.639389 4.910785 6.308682 18 H 3.023602 1.108661 3.265185 5.218411 5.921652 19 H 4.370028 3.265185 1.108661 3.097767 5.128312 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 4.883279 2.712802 0.000000 14 H 5.897174 5.417388 4.399762 0.000000 15 S 5.922336 4.436436 2.435352 2.435352 0.000000 16 O 7.096760 5.448604 3.286429 3.286429 1.445922 17 O 6.308682 4.910785 2.777371 2.777371 1.445360 18 H 5.128312 3.097767 1.748583 4.310817 2.434309 19 H 5.921652 5.218411 4.310817 1.748583 2.434309 16 17 18 19 16 O 0.000000 17 O 2.490167 0.000000 18 H 2.741963 3.532275 0.000000 19 H 2.741963 3.532275 3.528736 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5111899 0.6898485 0.6135891 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7593244037 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.991430639004E-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= 36 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 -0.000099102 -0.000005393 0.000470633 2 6 -0.000099102 0.000005431 0.000470627 3 6 -0.000146032 -0.000027072 -0.000106173 4 6 -0.000190875 0.000010507 -0.000739195 5 6 -0.000190875 -0.000010561 -0.000739199 6 6 -0.000146031 0.000027067 -0.000106172 7 6 -0.000100852 -0.000068409 0.000859579 8 6 -0.000100850 0.000068478 0.000859573 9 1 -0.000011792 -0.000002349 -0.000009632 10 1 -0.000008977 -0.000003636 -0.000106059 11 1 -0.000008977 0.000003628 -0.000106060 12 1 -0.000011792 0.000002349 -0.000009631 13 1 -0.000016602 0.000044838 0.000104028 14 1 -0.000016603 -0.000044831 0.000104033 15 16 0.000350158 -0.000000001 0.000129583 16 8 -0.000782127 -0.000000034 -0.001083828 17 8 0.001613706 -0.000000024 -0.000216141 18 1 -0.000016638 -0.000049690 0.000112018 19 1 -0.000016637 0.000049701 0.000112014 ------------------------------------------------------------------- Cartesian Forces: Max 0.001613706 RMS 0.000371324 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 = 0.010636664 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 15.38692 # 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 -0.723689 -0.710669 -0.235001 2 6 0 -0.723675 0.710665 -0.235057 3 6 0 -1.923128 1.410466 -0.142148 4 6 0 -3.127097 0.697637 -0.035363 5 6 0 -3.127111 -0.697578 -0.035308 6 6 0 -1.923156 -1.410439 -0.142038 7 6 0 0.629687 -1.337349 -0.273230 8 6 0 0.629714 1.337315 -0.273335 9 1 0 -1.929331 2.498777 -0.140169 10 1 0 -4.066570 1.242209 0.052718 11 1 0 -4.066595 -1.242124 0.052815 12 1 0 -1.929381 -2.498750 -0.139973 13 1 0 0.710906 -2.195194 0.423646 14 1 0 0.710950 2.195213 0.423474 15 16 0 1.728386 -0.000011 0.151051 16 8 0 2.871254 -0.000057 -0.734816 17 8 0 1.951107 0.000042 1.579183 18 1 0 0.853728 -1.773878 -1.267510 19 1 0 0.853764 1.773762 -1.267649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421334 0.000000 3 C 2.438543 1.391776 0.000000 4 C 2.792768 2.411739 1.403235 0.000000 5 C 2.411739 2.792768 2.429987 1.395215 0.000000 6 C 1.391776 2.438543 2.820905 2.429987 1.403235 7 C 1.491917 2.455078 3.752937 4.279156 3.818304 8 C 2.455078 1.491917 2.557257 3.818304 4.279156 9 H 3.429740 2.158693 1.088331 2.165579 3.415019 10 H 3.882187 3.397102 2.158849 1.089462 2.157106 11 H 3.397102 3.882187 3.415947 2.157106 1.089462 12 H 2.158693 3.429740 3.909222 3.415019 2.165579 13 H 2.166955 3.306951 4.501005 4.827984 4.145343 14 H 3.306951 2.166955 2.806087 4.145343 4.827984 15 S 2.582003 2.582003 3.925425 4.908887 4.908887 16 O 3.698432 3.698432 5.032587 6.079164 6.079164 17 O 3.309216 3.309216 4.467882 5.374156 5.374156 18 H 2.164424 3.118833 4.372347 4.844951 4.303931 19 H 3.118833 2.164424 3.018255 4.303931 4.844950 6 7 8 9 10 6 C 0.000000 7 C 2.557257 0.000000 8 C 3.752937 2.674665 0.000000 9 H 3.909222 4.613258 2.813439 0.000000 10 H 3.415947 5.367979 4.708550 2.486757 0.000000 11 H 2.158849 4.708550 5.367979 4.312712 2.484333 12 H 1.088331 2.813439 4.613258 4.997527 4.312712 13 H 2.806087 1.108210 3.601527 5.414989 5.897254 14 H 4.501005 3.601527 1.108210 2.716787 4.885732 15 S 3.925425 1.782029 1.782029 4.439330 5.927419 16 O 5.032587 2.650667 2.650667 5.444576 7.092027 17 O 4.467882 2.639356 2.639356 4.925205 6.331312 18 H 3.018255 1.108758 3.273850 5.222251 5.920230 19 H 4.372347 3.273850 1.108758 3.089090 5.122070 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 4.885732 2.716787 0.000000 14 H 5.897254 5.414989 4.390406 0.000000 15 S 5.927419 4.439330 2.434830 2.434830 0.000000 16 O 7.092027 5.444576 3.290556 3.290556 1.445998 17 O 6.331312 4.925206 2.773522 2.773522 1.445394 18 H 5.122070 3.089090 1.748689 4.316653 2.433916 19 H 5.920230 5.222251 4.316653 1.748689 2.433916 16 17 18 19 16 O 0.000000 17 O 2.490234 0.000000 18 H 2.738725 3.529121 0.000000 19 H 2.738725 3.529121 3.547640 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5124596 0.6888459 0.6126171 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7018976237 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.chk" B after Tr= -0.000215 0.000000 0.000355 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.993319144630E-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=3.83D-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= 36 RMS=6.51D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.43D-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 -0.000094113 -0.000005862 0.000447599 2 6 -0.000094113 0.000005899 0.000447606 3 6 -0.000134652 -0.000026457 -0.000102630 4 6 -0.000172220 0.000010356 -0.000705127 5 6 -0.000172219 -0.000010408 -0.000705120 6 6 -0.000134652 0.000026452 -0.000102635 7 6 -0.000095373 -0.000064466 0.000825228 8 6 -0.000095372 0.000064534 0.000825226 9 1 -0.000010855 -0.000002300 -0.000009288 10 1 -0.000006988 -0.000003608 -0.000101024 11 1 -0.000006987 0.000003600 -0.000101023 12 1 -0.000010855 0.000002300 -0.000009289 13 1 -0.000015955 0.000044646 0.000098927 14 1 -0.000015955 -0.000044637 0.000098927 15 16 0.000325500 0.000000005 0.000124138 16 8 -0.000768375 -0.000000032 -0.001024976 17 8 0.001534923 -0.000000028 -0.000224912 18 1 -0.000015871 -0.000046901 0.000109188 19 1 -0.000015871 0.000046907 0.000109183 ------------------------------------------------------------------- Cartesian Forces: Max 0.001534923 RMS 0.000354478 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 = 0.011254057 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 15.63123 # 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 -0.724805 -0.710597 -0.228634 2 6 0 -0.724791 0.710593 -0.228690 3 6 0 -1.924954 1.410363 -0.143631 4 6 0 -3.129660 0.697654 -0.045402 5 6 0 -3.129674 -0.697595 -0.045348 6 6 0 -1.924982 -1.410336 -0.143521 7 6 0 0.628200 -1.338163 -0.261420 8 6 0 0.628227 1.338130 -0.261525 9 1 0 -1.931112 2.498682 -0.141765 10 1 0 -4.069749 1.242233 0.035779 11 1 0 -4.069773 -1.242149 0.035876 12 1 0 -1.931162 -2.498654 -0.141570 13 1 0 0.708330 -2.190377 0.442626 14 1 0 0.708374 2.190397 0.442454 15 16 0 1.729882 -0.000011 0.151640 16 8 0 2.863473 -0.000058 -0.746185 17 8 0 1.967602 0.000042 1.577389 18 1 0 0.851642 -1.783353 -1.252094 19 1 0 0.851678 1.783238 -1.252234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421190 0.000000 3 C 2.438453 1.391871 0.000000 4 C 2.792860 2.411878 1.403182 0.000000 5 C 2.411878 2.792860 2.429917 1.395250 0.000000 6 C 1.391871 2.438453 2.820699 2.429917 1.403182 7 C 1.491824 2.455414 3.753247 4.279337 3.818197 8 C 2.455414 1.491824 2.556922 3.818197 4.279337 9 H 3.429605 2.158710 1.088337 2.165525 3.414972 10 H 3.882281 3.397253 2.158842 1.089460 2.157141 11 H 3.397253 3.882281 3.415888 2.157141 1.089460 12 H 2.158710 3.429605 3.909023 3.414972 2.165525 13 H 2.166614 3.304562 4.499246 4.827946 4.146901 14 H 3.304562 2.166614 2.808267 4.146901 4.827946 15 S 2.583608 2.583608 3.928634 4.913319 4.913319 16 O 3.694383 3.694383 5.028061 6.074170 6.074170 17 O 3.319004 3.319003 4.483627 5.394645 5.394645 18 H 2.164131 3.122862 4.374700 4.843787 4.299533 19 H 3.122862 2.164131 3.012926 4.299533 4.843787 6 7 8 9 10 6 C 0.000000 7 C 2.556922 0.000000 8 C 3.753247 2.676293 0.000000 9 H 3.909023 4.613651 2.812728 0.000000 10 H 3.415888 5.368193 4.708350 2.486755 0.000000 11 H 2.158842 4.708350 5.368193 4.312684 2.484382 12 H 1.088337 2.812728 4.613651 4.997336 4.312684 13 H 2.808267 1.108318 3.598973 5.412526 5.897319 14 H 4.499246 3.598973 1.108318 2.720889 4.888236 15 S 3.928634 1.781845 1.781845 4.442120 5.932311 16 O 5.028061 2.649900 2.649900 5.440319 7.086912 17 O 4.483627 2.639320 2.639320 4.939500 6.353676 18 H 3.012926 1.108853 3.282499 5.226124 5.918858 19 H 4.374700 3.282499 1.108853 3.080409 5.115868 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 H 4.888236 2.720889 0.000000 14 H 5.897319 5.412526 4.380774 0.000000 15 S 5.932311 4.442120 2.434326 2.434326 0.000000 16 O 7.086912 5.440319 3.294755 3.294755 1.446070 17 O 6.353676 4.939501 2.769727 2.769727 1.445431 18 H 5.115868 3.080409 1.748794 4.322351 2.433533 19 H 5.918858 5.226124 4.322351 1.748794 2.433533 16 17 18 19 16 O 0.000000 17 O 2.490297 0.000000 18 H 2.735608 3.525882 0.000000 19 H 2.735608 3.525882 3.566592 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5136662 0.6878813 0.6116819 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6465866053 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.chk" B after Tr= -0.000209 0.000000 0.000361 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995122005816E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-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=4.14D-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=6.13D-06 Max=7.63D-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= 33 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 -0.000089223 -0.000006271 0.000425215 2 6 -0.000089223 0.000006305 0.000425202 3 6 -0.000123857 -0.000025864 -0.000099017 4 6 -0.000154607 0.000010256 -0.000671779 5 6 -0.000154608 -0.000010305 -0.000671787 6 6 -0.000123856 0.000025859 -0.000099014 7 6 -0.000090029 -0.000060627 0.000791154 8 6 -0.000090028 0.000060690 0.000791147 9 1 -0.000009962 -0.000002253 -0.000008942 10 1 -0.000005124 -0.000003581 -0.000096104 11 1 -0.000005124 0.000003573 -0.000096106 12 1 -0.000009962 0.000002252 -0.000008940 13 1 -0.000015306 0.000044396 0.000093842 14 1 -0.000015309 -0.000044391 0.000093850 15 16 0.000302153 -0.000000003 0.000118718 16 8 -0.000753442 -0.000000030 -0.000967604 17 8 0.001457788 -0.000000021 -0.000232483 18 1 -0.000015141 -0.000044106 0.000106325 19 1 -0.000015138 0.000044120 0.000106323 ------------------------------------------------------------------- Cartesian Forces: Max 0.001457788 RMS 0.000337994 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 = 0.011918770 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 15.87555 # 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 -0.725906 -0.710526 -0.222292 2 6 0 -0.725892 0.710523 -0.222348 3 6 0 -1.926709 1.410263 -0.145129 4 6 0 -3.132087 0.697671 -0.055428 5 6 0 -3.132101 -0.697613 -0.055374 6 6 0 -1.926738 -1.410236 -0.145019 7 6 0 0.626720 -1.338957 -0.249554 8 6 0 0.626747 1.338925 -0.249659 9 1 0 -1.932822 2.498589 -0.143376 10 1 0 -4.072739 1.242256 0.018882 11 1 0 -4.072764 -1.242173 0.018979 12 1 0 -1.932872 -2.498561 -0.143181 13 1 0 0.705747 -2.185421 0.461683 14 1 0 0.705791 2.185443 0.461512 15 16 0 1.731319 -0.000011 0.152229 16 8 0 2.855492 -0.000058 -0.757469 17 8 0 1.984035 0.000042 1.575435 18 1 0 0.849596 -1.792846 -1.236504 19 1 0 0.849632 1.792733 -1.236644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421049 0.000000 3 C 2.438366 1.391963 0.000000 4 C 2.792950 2.412012 1.403128 0.000000 5 C 2.412012 2.792950 2.429849 1.395284 0.000000 6 C 1.391963 2.438366 2.820499 2.429849 1.403128 7 C 1.491733 2.455742 3.753548 4.279506 3.818084 8 C 2.455742 1.491733 2.556590 3.818084 4.279506 9 H 3.429473 2.158726 1.088344 2.165473 3.414926 10 H 3.882372 3.397398 2.158835 1.089459 2.157175 11 H 3.397398 3.882372 3.415830 2.157175 1.089459 12 H 2.158726 3.429473 3.908830 3.414926 2.165473 13 H 2.166280 3.302118 4.497443 4.827898 4.148494 14 H 3.302118 2.166280 2.810512 4.148494 4.827898 15 S 2.585160 2.585160 3.931726 4.917581 4.917581 16 O 3.690202 3.690202 5.023287 6.068838 6.068838 17 O 3.328740 3.328740 4.499221 5.414897 5.414897 18 H 2.163851 3.126905 4.377086 4.842667 4.295174 19 H 3.126905 2.163851 3.007617 4.295174 4.842667 6 7 8 9 10 6 C 0.000000 7 C 2.556590 0.000000 8 C 3.753548 2.677883 0.000000 9 H 3.908830 4.614032 2.812029 0.000000 10 H 3.415830 5.368392 4.708145 2.486754 0.000000 11 H 2.158835 4.708145 5.368392 4.312656 2.484428 12 H 1.088344 2.812029 4.614032 4.997150 4.312656 13 H 2.810512 1.108425 3.596285 5.409999 5.897370 14 H 4.497443 3.596285 1.108425 2.725111 4.890795 15 S 3.931726 1.781669 1.781669 4.444808 5.937011 16 O 5.023287 2.649161 2.649161 5.435835 7.081416 17 O 4.499221 2.639282 2.639282 4.953667 6.375772 18 H 3.007617 1.108945 3.291127 5.230028 5.917535 19 H 4.377086 3.291127 1.108945 3.071729 5.109707 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 4.890795 2.725111 0.000000 14 H 5.897370 5.409999 4.370865 0.000000 15 S 5.937011 4.444808 2.433840 2.433840 0.000000 16 O 7.081416 5.435834 3.299022 3.299022 1.446138 17 O 6.375772 4.953667 2.765992 2.765992 1.445469 18 H 5.109707 3.071729 1.748899 4.327901 2.433161 19 H 5.917535 5.230028 4.327901 1.748899 2.433161 16 17 18 19 16 O 0.000000 17 O 2.490357 0.000000 18 H 2.732614 3.522556 0.000000 19 H 2.732614 3.522556 3.585579 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5148113 0.6869546 0.6107834 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5933913789 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.chk" B after Tr= -0.000203 0.000000 0.000367 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.996840921962E-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=1.42D-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= 34 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 -0.000084456 -0.000006669 0.000403422 2 6 -0.000084456 0.000006703 0.000403431 3 6 -0.000113575 -0.000025290 -0.000095340 4 6 -0.000138032 0.000010153 -0.000639157 5 6 -0.000138031 -0.000010201 -0.000639148 6 6 -0.000113576 0.000025285 -0.000095344 7 6 -0.000084806 -0.000056885 0.000757355 8 6 -0.000084805 0.000056948 0.000757354 9 1 -0.000009117 -0.000002207 -0.000008591 10 1 -0.000003381 -0.000003554 -0.000091305 11 1 -0.000003380 0.000003547 -0.000091303 12 1 -0.000009117 0.000002206 -0.000008592 13 1 -0.000014663 0.000044094 0.000088792 14 1 -0.000014663 -0.000044086 0.000088792 15 16 0.000280050 0.000000006 0.000113326 16 8 -0.000737354 -0.000000028 -0.000911712 17 8 0.001382299 -0.000000028 -0.000238850 18 1 -0.000014469 -0.000041326 0.000103437 19 1 -0.000014469 0.000041331 0.000103433 ------------------------------------------------------------------- Cartesian Forces: Max 0.001382299 RMS 0.000321860 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 = 0.012636525 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 16.11987 # 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 -0.726991 -0.710457 -0.215976 2 6 0 -0.726977 0.710454 -0.216032 3 6 0 -1.928394 1.410166 -0.146643 4 6 0 -3.134380 0.697688 -0.065440 5 6 0 -3.134394 -0.697630 -0.065386 6 6 0 -1.928422 -1.410139 -0.146532 7 6 0 0.625248 -1.339731 -0.237633 8 6 0 0.625275 1.339699 -0.237738 9 1 0 -1.934460 2.498498 -0.145001 10 1 0 -4.075542 1.242277 0.002025 11 1 0 -4.075567 -1.242196 0.002122 12 1 0 -1.934510 -2.498471 -0.144805 13 1 0 0.703159 -2.180326 0.480812 14 1 0 0.703202 2.180350 0.480641 15 16 0 1.732697 -0.000011 0.152817 16 8 0 2.847312 -0.000059 -0.768668 17 8 0 2.000402 0.000042 1.573320 18 1 0 0.847589 -1.802353 -1.220741 19 1 0 0.847625 1.802240 -1.220882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420911 0.000000 3 C 2.438282 1.392054 0.000000 4 C 2.793036 2.412142 1.403076 0.000000 5 C 2.412142 2.793036 2.429783 1.395318 0.000000 6 C 1.392054 2.438282 2.820306 2.429783 1.403076 7 C 1.491645 2.456061 3.753838 4.279664 3.817967 8 C 2.456061 1.491645 2.556264 3.817967 4.279664 9 H 3.429346 2.158741 1.088350 2.165423 3.414882 10 H 3.882459 3.397540 2.158828 1.089457 2.157208 11 H 3.397540 3.882459 3.415774 2.157208 1.089457 12 H 2.158741 3.429346 3.908643 3.414882 2.165423 13 H 2.165954 3.299620 4.495598 4.827842 4.150123 14 H 3.299620 2.165954 2.812821 4.150123 4.827842 15 S 2.586659 2.586659 3.934700 4.921672 4.921672 16 O 3.685888 3.685888 5.018268 6.063168 6.063168 17 O 3.338422 3.338422 4.514661 5.434909 5.434909 18 H 2.163583 3.130958 4.379503 4.841591 4.290856 19 H 3.130958 2.163583 3.002331 4.290856 4.841591 6 7 8 9 10 6 C 0.000000 7 C 2.556264 0.000000 8 C 3.753838 2.679430 0.000000 9 H 3.908643 4.614400 2.811345 0.000000 10 H 3.415774 5.368578 4.707936 2.486753 0.000000 11 H 2.158828 4.707936 5.368578 4.312630 2.484473 12 H 1.088350 2.811345 4.614400 4.996970 4.312630 13 H 2.812821 1.108528 3.593461 5.407409 5.897409 14 H 4.495598 3.593461 1.108528 2.729452 4.893409 15 S 3.934700 1.781500 1.781500 4.447391 5.941521 16 O 5.018268 2.648449 2.648449 5.431122 7.075541 17 O 4.514661 2.639241 2.639241 4.967701 6.397595 18 H 3.002331 1.109034 3.299729 5.233960 5.916262 19 H 4.379503 3.299729 1.109034 3.063053 5.103591 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 4.893409 2.729452 0.000000 14 H 5.897409 5.407409 4.360676 0.000000 15 S 5.941521 4.447391 2.433373 2.433373 0.000000 16 O 7.075541 5.431122 3.303356 3.303356 1.446202 17 O 6.397595 4.967702 2.762321 2.762321 1.445509 18 H 5.103591 3.063053 1.749002 4.333298 2.432799 19 H 5.916262 5.233960 4.333298 1.749002 2.432799 16 17 18 19 16 O 0.000000 17 O 2.490414 0.000000 18 H 2.729748 3.519145 0.000000 19 H 2.729748 3.519145 3.604593 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5158967 0.6860657 0.6099215 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5423121933 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.chk" B after Tr= -0.000196 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.998477553202E-01 A.U. after 12 cycles NFock= 11 Conv=0.97D-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= 32 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 -0.000079862 -0.000007139 0.000382270 2 6 -0.000079862 0.000007170 0.000382258 3 6 -0.000103738 -0.000024736 -0.000091627 4 6 -0.000122505 0.000009980 -0.000607205 5 6 -0.000122506 -0.000010025 -0.000607214 6 6 -0.000103736 0.000024731 -0.000091624 7 6 -0.000079698 -0.000053215 0.000723846 8 6 -0.000079697 0.000053273 0.000723840 9 1 -0.000008315 -0.000002163 -0.000008240 10 1 -0.000001752 -0.000003528 -0.000086618 11 1 -0.000001752 0.000003521 -0.000086621 12 1 -0.000008315 0.000002163 -0.000008239 13 1 -0.000014018 0.000043733 0.000083758 14 1 -0.000014020 -0.000043728 0.000083766 15 16 0.000259107 -0.000000004 0.000107987 16 8 -0.000720157 -0.000000026 -0.000857268 17 8 0.001308450 -0.000000019 -0.000244107 18 1 -0.000013812 -0.000038558 0.000100520 19 1 -0.000013810 0.000038570 0.000100518 ------------------------------------------------------------------- Cartesian Forces: Max 0.001308450 RMS 0.000306068 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 = 0.013418024 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 16.36418 # 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 -0.728059 -0.710390 -0.209684 2 6 0 -0.728045 0.710388 -0.209739 3 6 0 -1.930006 1.410073 -0.148171 4 6 0 -3.136537 0.697704 -0.075438 5 6 0 -3.136551 -0.697648 -0.075383 6 6 0 -1.930034 -1.410046 -0.148060 7 6 0 0.623785 -1.340482 -0.225660 8 6 0 0.623811 1.340452 -0.225765 9 1 0 -1.936027 2.498411 -0.146638 10 1 0 -4.078160 1.242298 -0.014790 11 1 0 -4.078185 -1.242218 -0.014693 12 1 0 -1.936076 -2.498384 -0.146442 13 1 0 0.700566 -2.175090 0.500007 14 1 0 0.700609 2.175115 0.499836 15 16 0 1.734016 -0.000011 0.153404 16 8 0 2.838934 -0.000059 -0.779779 17 8 0 2.016702 0.000041 1.571044 18 1 0 0.845620 -1.811867 -1.204808 19 1 0 0.845656 1.811756 -1.204949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420778 0.000000 3 C 2.438201 1.392143 0.000000 4 C 2.793120 2.412268 1.403024 0.000000 5 C 2.412268 2.793120 2.429719 1.395352 0.000000 6 C 1.392143 2.438201 2.820119 2.429719 1.403024 7 C 1.491560 2.456372 3.754118 4.279812 3.817846 8 C 2.456372 1.491560 2.555944 3.817846 4.279812 9 H 3.429223 2.158757 1.088356 2.165373 3.414840 10 H 3.882544 3.397676 2.158820 1.089455 2.157241 11 H 3.397676 3.882544 3.415719 2.157241 1.089455 12 H 2.158757 3.429223 3.908462 3.414840 2.165373 13 H 2.165635 3.297067 4.493711 4.827779 4.151792 14 H 3.297067 2.165635 2.815198 4.151792 4.827779 15 S 2.588104 2.588104 3.937556 4.925593 4.925593 16 O 3.681442 3.681442 5.013002 6.057163 6.057163 17 O 3.348046 3.348046 4.529944 5.454678 5.454678 18 H 2.163328 3.135021 4.381949 4.840558 4.286580 19 H 3.135021 2.163328 2.997070 4.286581 4.840558 6 7 8 9 10 6 C 0.000000 7 C 2.555944 0.000000 8 C 3.754118 2.680933 0.000000 9 H 3.908462 4.614757 2.810677 0.000000 10 H 3.415719 5.368752 4.707725 2.486753 0.000000 11 H 2.158820 4.707725 5.368752 4.312605 2.484516 12 H 1.088356 2.810677 4.614757 4.996796 4.312605 13 H 2.815198 1.108629 3.590497 5.404756 5.897438 14 H 4.493711 3.590497 1.108629 2.733916 4.896082 15 S 3.937556 1.781338 1.781338 4.449871 5.945840 16 O 5.013002 2.647766 2.647766 5.426183 7.069288 17 O 4.529944 2.639198 2.639198 4.981600 6.419144 18 H 2.997070 1.109119 3.308298 5.237918 5.915038 19 H 4.381950 3.308298 1.109119 3.054387 5.097521 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 4.896082 2.733916 0.000000 14 H 5.897438 5.404756 4.350205 0.000000 15 S 5.945840 4.449871 2.432924 2.432924 0.000000 16 O 7.069288 5.426183 3.307753 3.307753 1.446261 17 O 6.419144 4.981600 2.758719 2.758719 1.445550 18 H 5.097521 3.054387 1.749103 4.338533 2.432449 19 H 5.915038 5.237918 4.338533 1.749103 2.432449 16 17 18 19 16 O 0.000000 17 O 2.490468 0.000000 18 H 2.727013 3.515650 0.000000 19 H 2.727013 3.515650 3.623624 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5169239 0.6852144 0.6090960 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4933479683 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100003351690 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= 32 RMS=6.43D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.68D-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 -0.000075360 -0.000007491 0.000361664 2 6 -0.000075359 0.000007522 0.000361676 3 6 -0.000094509 -0.000024203 -0.000087837 4 6 -0.000107898 0.000009901 -0.000575962 5 6 -0.000107897 -0.000009945 -0.000575949 6 6 -0.000094508 0.000024198 -0.000087842 7 6 -0.000074727 -0.000049684 0.000690618 8 6 -0.000074726 0.000049741 0.000690618 9 1 -0.000007556 -0.000002121 -0.000007883 10 1 -0.000000238 -0.000003502 -0.000082052 11 1 -0.000000237 0.000003496 -0.000082050 12 1 -0.000007556 0.000002121 -0.000007884 13 1 -0.000013379 0.000043318 0.000078769 14 1 -0.000013379 -0.000043311 0.000078769 15 16 0.000239383 0.000000007 0.000102732 16 8 -0.000701909 -0.000000023 -0.000804274 17 8 0.001236216 -0.000000028 -0.000248252 18 1 -0.000013180 -0.000035804 0.000097573 19 1 -0.000013181 0.000035808 0.000097569 ------------------------------------------------------------------- Cartesian Forces: Max 0.001236216 RMS 0.000290612 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 = 0.014261033 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 16.60850 # 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 -0.729110 -0.710325 -0.203415 2 6 0 -0.729095 0.710324 -0.203470 3 6 0 -1.931546 1.409983 -0.149712 4 6 0 -3.138561 0.697721 -0.085422 5 6 0 -3.138575 -0.697665 -0.085367 6 6 0 -1.931574 -1.409956 -0.149602 7 6 0 0.622330 -1.341210 -0.213636 8 6 0 0.622356 1.341181 -0.213741 9 1 0 -1.937520 2.498328 -0.148286 10 1 0 -4.080592 1.242318 -0.031566 11 1 0 -4.080617 -1.242239 -0.031469 12 1 0 -1.937570 -2.498301 -0.148090 13 1 0 0.697970 -2.169713 0.519261 14 1 0 0.698013 2.169740 0.519091 15 16 0 1.735276 -0.000011 0.153989 16 8 0 2.830359 -0.000059 -0.790799 17 8 0 2.032929 0.000041 1.568606 18 1 0 0.843688 -1.821385 -1.188705 19 1 0 0.843724 1.821275 -1.188847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420649 0.000000 3 C 2.438123 1.392229 0.000000 4 C 2.793201 2.412388 1.402974 0.000000 5 C 2.412388 2.793201 2.429658 1.395385 0.000000 6 C 1.392229 2.438123 2.819939 2.429658 1.402974 7 C 1.491478 2.456673 3.754388 4.279950 3.817722 8 C 2.456673 1.491478 2.555631 3.817722 4.279950 9 H 3.429103 2.158771 1.088362 2.165326 3.414800 10 H 3.882626 3.397808 2.158812 1.089454 2.157272 11 H 3.397808 3.882626 3.415665 2.157272 1.089454 12 H 2.158771 3.429103 3.908288 3.414800 2.165326 13 H 2.165324 3.294460 4.491782 4.827710 4.153502 14 H 3.294460 2.165324 2.817643 4.153502 4.827710 15 S 2.589494 2.589494 3.940292 4.929344 4.929344 16 O 3.676862 3.676862 5.007490 6.050823 6.050823 17 O 3.357608 3.357608 4.545065 5.474201 5.474201 18 H 2.163086 3.139089 4.384423 4.839569 4.282349 19 H 3.139089 2.163086 2.991837 4.282349 4.839569 6 7 8 9 10 6 C 0.000000 7 C 2.555631 0.000000 8 C 3.754388 2.682390 0.000000 9 H 3.908288 4.615100 2.810025 0.000000 10 H 3.415665 5.368914 4.707514 2.486753 0.000000 11 H 2.158812 4.707514 5.368914 4.312580 2.484557 12 H 1.088362 2.810025 4.615100 4.996628 4.312580 13 H 2.817643 1.108727 3.587392 5.402040 5.897459 14 H 4.491782 3.587392 1.108727 2.738503 4.898817 15 S 3.940292 1.781183 1.781183 4.452247 5.949970 16 O 5.007490 2.647111 2.647111 5.421018 7.062661 17 O 4.545065 2.639153 2.639153 4.995360 6.440415 18 H 2.991837 1.109201 3.316830 5.241899 5.913863 19 H 4.384423 3.316830 1.109201 3.045733 5.091501 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 4.898817 2.738503 0.000000 14 H 5.897459 5.402040 4.339453 0.000000 15 S 5.949970 4.452247 2.432495 2.432495 0.000000 16 O 7.062661 5.421018 3.312210 3.312210 1.446316 17 O 6.440415 4.995360 2.755190 2.755190 1.445593 18 H 5.091501 3.045733 1.749203 4.343600 2.432110 19 H 5.913863 5.241899 4.343600 1.749203 2.432110 16 17 18 19 16 O 0.000000 17 O 2.490519 0.000000 18 H 2.724411 3.512072 0.000000 19 H 2.724411 3.512072 3.642660 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5178943 0.6844007 0.6083069 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4464989637 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.chk" B after Tr= -0.000184 0.000000 0.000384 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100151038580 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=1.29D-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=2.32D-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 -0.000071019 -0.000007907 0.000341658 2 6 -0.000071019 0.000007935 0.000341652 3 6 -0.000085708 -0.000023693 -0.000084034 4 6 -0.000094273 0.000009761 -0.000545363 5 6 -0.000094273 -0.000009801 -0.000545369 6 6 -0.000085708 0.000023687 -0.000084033 7 6 -0.000069869 -0.000046242 0.000657688 8 6 -0.000069868 0.000046294 0.000657684 9 1 -0.000006840 -0.000002081 -0.000007528 10 1 0.000001174 -0.000003478 -0.000077582 11 1 0.000001173 0.000003472 -0.000077584 12 1 -0.000006839 0.000002080 -0.000007527 13 1 -0.000012740 0.000042844 0.000073806 14 1 -0.000012741 -0.000042838 0.000073811 15 16 0.000220735 -0.000000003 0.000097531 16 8 -0.000682610 -0.000000021 -0.000752715 17 8 0.001165596 -0.000000020 -0.000251287 18 1 -0.000012586 -0.000033067 0.000094598 19 1 -0.000012585 0.000033076 0.000094595 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165596 RMS 0.000275480 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 = 0.015178427 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 16.85282 # 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 -0.730142 -0.710263 -0.197169 2 6 0 -0.730128 0.710262 -0.197224 3 6 0 -1.933013 1.409896 -0.151266 4 6 0 -3.140450 0.697737 -0.095391 5 6 0 -3.140464 -0.697681 -0.095337 6 6 0 -1.933042 -1.409869 -0.151155 7 6 0 0.620883 -1.341914 -0.201563 8 6 0 0.620910 1.341885 -0.201668 9 1 0 -1.938942 2.498247 -0.149945 10 1 0 -4.082840 1.242337 -0.048303 11 1 0 -4.082865 -1.242259 -0.048206 12 1 0 -1.938992 -2.498220 -0.149750 13 1 0 0.695373 -2.164195 0.538568 14 1 0 0.695416 2.164223 0.538398 15 16 0 1.736477 -0.000011 0.154572 16 8 0 2.821589 -0.000060 -0.801728 17 8 0 2.049083 0.000041 1.566005 18 1 0 0.841792 -1.830900 -1.172435 19 1 0 0.841829 1.830791 -1.172578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420524 0.000000 3 C 2.438048 1.392312 0.000000 4 C 2.793278 2.412505 1.402924 0.000000 5 C 2.412505 2.793278 2.429598 1.395418 0.000000 6 C 1.392312 2.438048 2.819766 2.429598 1.402924 7 C 1.491399 2.456964 3.754647 4.280079 3.817598 8 C 2.456964 1.491399 2.555326 3.817598 4.280079 9 H 3.428988 2.158786 1.088368 2.165280 3.414761 10 H 3.882704 3.397935 2.158804 1.089453 2.157303 11 H 3.397935 3.882704 3.415613 2.157303 1.089453 12 H 2.158786 3.428988 3.908121 3.414761 2.165280 13 H 2.165022 3.291799 4.489812 4.827638 4.155254 14 H 3.291799 2.165022 2.820157 4.155254 4.827638 15 S 2.590828 2.590828 3.942910 4.932925 4.932925 16 O 3.672148 3.672148 5.001732 6.044149 6.044149 17 O 3.367106 3.367106 4.560022 5.493475 5.493475 18 H 2.162857 3.143163 4.386923 4.838623 4.278164 19 H 3.143163 2.162857 2.986634 4.278164 4.838623 6 7 8 9 10 6 C 0.000000 7 C 2.555326 0.000000 8 C 3.754647 2.683799 0.000000 9 H 3.908121 4.615431 2.809393 0.000000 10 H 3.415613 5.369065 4.707303 2.486754 0.000000 11 H 2.158804 4.707303 5.369065 4.312557 2.484596 12 H 1.088368 2.809393 4.615431 4.996467 4.312557 13 H 2.820157 1.108823 3.584144 5.399261 5.897474 14 H 4.489812 3.584144 1.108823 2.743215 4.901615 15 S 3.942910 1.781034 1.781034 4.454518 5.953910 16 O 5.001732 2.646483 2.646483 5.415626 7.055660 17 O 4.560022 2.639108 2.639108 5.008978 6.461406 18 H 2.986634 1.109279 3.325319 5.245901 5.912737 19 H 4.386923 3.325319 1.109279 3.037097 5.085532 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 4.901615 2.743215 0.000000 14 H 5.897474 5.399261 4.328418 0.000000 15 S 5.953910 4.454518 2.432086 2.432086 0.000000 16 O 7.055660 5.415626 3.316725 3.316725 1.446367 17 O 6.461406 5.008978 2.751740 2.751740 1.445636 18 H 5.085532 3.037097 1.749301 4.348492 2.431782 19 H 5.912737 5.245901 4.348492 1.749301 2.431782 16 17 18 19 16 O 0.000000 17 O 2.490567 0.000000 18 H 2.721947 3.508411 0.000000 19 H 2.721947 3.508411 3.661691 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5188097 0.6836244 0.6075540 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4017646515 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100290968495 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=6.40D-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 -0.000066810 -0.000008287 0.000322179 2 6 -0.000066810 0.000008314 0.000322183 3 6 -0.000077413 -0.000023203 -0.000080190 4 6 -0.000081552 0.000009638 -0.000515432 5 6 -0.000081551 -0.000009677 -0.000515424 6 6 -0.000077413 0.000023198 -0.000080194 7 6 -0.000065138 -0.000042926 0.000625048 8 6 -0.000065137 0.000042977 0.000625046 9 1 -0.000006164 -0.000002042 -0.000007168 10 1 0.000002480 -0.000003455 -0.000073218 11 1 0.000002481 0.000003449 -0.000073217 12 1 -0.000006164 0.000002041 -0.000007169 13 1 -0.000012106 0.000042312 0.000068887 14 1 -0.000012106 -0.000042305 0.000068889 15 16 0.000203187 0.000000006 0.000092405 16 8 -0.000662312 -0.000000022 -0.000702572 17 8 0.001096565 -0.000000024 -0.000253237 18 1 -0.000012018 -0.000030353 0.000091594 19 1 -0.000012018 0.000030359 0.000091591 ------------------------------------------------------------------- Cartesian Forces: Max 0.001096565 RMS 0.000260662 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 = 0.016177928 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 17.09714 # 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 -0.731156 -0.710202 -0.190944 2 6 0 -0.731142 0.710202 -0.190999 3 6 0 -1.934407 1.409813 -0.152831 4 6 0 -3.142205 0.697752 -0.105346 5 6 0 -3.142219 -0.697697 -0.105292 6 6 0 -1.934435 -1.409786 -0.152721 7 6 0 0.619446 -1.342592 -0.189443 8 6 0 0.619473 1.342565 -0.189548 9 1 0 -1.940290 2.498170 -0.151615 10 1 0 -4.084905 1.242355 -0.065002 11 1 0 -4.084930 -1.242278 -0.064904 12 1 0 -1.940340 -2.498143 -0.151419 13 1 0 0.692775 -2.158535 0.557922 14 1 0 0.692818 2.158564 0.557753 15 16 0 1.737619 -0.000011 0.155154 16 8 0 2.812625 -0.000060 -0.812562 17 8 0 2.065159 0.000041 1.563243 18 1 0 0.839932 -1.840408 -1.156000 19 1 0 0.839969 1.840300 -1.156145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420404 0.000000 3 C 2.437977 1.392393 0.000000 4 C 2.793352 2.412616 1.402876 0.000000 5 C 2.412616 2.793352 2.429541 1.395449 0.000000 6 C 1.392393 2.437977 2.819599 2.429541 1.402876 7 C 1.491324 2.457245 3.754896 4.280198 3.817472 8 C 2.457245 1.491324 2.555029 3.817472 4.280198 9 H 3.428878 2.158800 1.088373 2.165235 3.414725 10 H 3.882779 3.398057 2.158796 1.089451 2.157333 11 H 3.398057 3.882779 3.415563 2.157333 1.089451 12 H 2.158800 3.428878 3.907960 3.414725 2.165235 13 H 2.164728 3.289084 4.487801 4.827563 4.157051 14 H 3.289084 2.164728 2.822742 4.157051 4.827563 15 S 2.592105 2.592105 3.945407 4.936336 4.936336 16 O 3.667301 3.667301 4.995728 6.037143 6.037143 17 O 3.376535 3.376535 4.574811 5.512497 5.512497 18 H 2.162641 3.147238 4.389446 4.837721 4.274026 19 H 3.147238 2.162641 2.981462 4.274026 4.837721 6 7 8 9 10 6 C 0.000000 7 C 2.555029 0.000000 8 C 3.754896 2.685157 0.000000 9 H 3.907960 4.615748 2.808781 0.000000 10 H 3.415563 5.369205 4.707094 2.486755 0.000000 11 H 2.158796 4.707094 5.369205 4.312534 2.484633 12 H 1.088373 2.808781 4.615748 4.996312 4.312534 13 H 2.822742 1.108915 3.580751 5.396422 5.897483 14 H 4.487801 3.580752 1.108915 2.748052 4.904478 15 S 3.945407 1.780893 1.780893 4.456684 5.957662 16 O 4.995728 2.645884 2.645884 5.410010 7.048288 17 O 4.574811 2.639063 2.639063 5.022450 6.482115 18 H 2.981462 1.109354 3.333758 5.249921 5.911660 19 H 4.389446 3.333758 1.109354 3.028483 5.079618 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 H 4.904478 2.748052 0.000000 14 H 5.897483 5.396422 4.317099 0.000000 15 S 5.957662 4.456684 2.431696 2.431696 0.000000 16 O 7.048288 5.410009 3.321295 3.321295 1.446413 17 O 6.482115 5.022450 2.748373 2.748373 1.445681 18 H 5.079618 3.028483 1.749397 4.353202 2.431466 19 H 5.911660 5.249921 4.353202 1.749397 2.431466 16 17 18 19 16 O 0.000000 17 O 2.490613 0.000000 18 H 2.719623 3.504670 0.000000 19 H 2.719623 3.504670 3.680708 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5196714 0.6828854 0.6068372 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3591437508 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100423288877 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=4.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=9.83D-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=7.86D-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 -0.000062745 -0.000008658 0.000303229 2 6 -0.000062745 0.000008683 0.000303223 3 6 -0.000069592 -0.000022735 -0.000076323 4 6 -0.000069716 0.000009516 -0.000486114 5 6 -0.000069717 -0.000009552 -0.000486120 6 6 -0.000069591 0.000022730 -0.000076322 7 6 -0.000060525 -0.000039735 0.000592703 8 6 -0.000060524 0.000039782 0.000592699 9 1 -0.000005529 -0.000002005 -0.000006809 10 1 0.000003688 -0.000003433 -0.000068951 11 1 0.000003688 0.000003427 -0.000068952 12 1 -0.000005529 0.000002004 -0.000006808 13 1 -0.000011474 0.000041721 0.000064006 14 1 -0.000011475 -0.000041716 0.000064011 15 16 0.000186703 -0.000000003 0.000087354 16 8 -0.000641055 -0.000000018 -0.000653813 17 8 0.001029098 -0.000000017 -0.000254131 18 1 -0.000011480 -0.000027659 0.000088560 19 1 -0.000011479 0.000027668 0.000088558 ------------------------------------------------------------------- Cartesian Forces: Max 0.001029098 RMS 0.000246148 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 = 0.017272686 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 17.34145 # 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 -0.732151 -0.710144 -0.184740 2 6 0 -0.732137 0.710145 -0.184796 3 6 0 -1.935727 1.409733 -0.154408 4 6 0 -3.143826 0.697767 -0.115287 5 6 0 -3.143840 -0.697713 -0.115232 6 6 0 -1.935755 -1.409707 -0.154298 7 6 0 0.618019 -1.343244 -0.177278 8 6 0 0.618045 1.343218 -0.177384 9 1 0 -1.941565 2.498096 -0.153293 10 1 0 -4.086788 1.242372 -0.081662 11 1 0 -4.086813 -1.242297 -0.081565 12 1 0 -1.941615 -2.498069 -0.153098 13 1 0 0.690178 -2.152733 0.577316 14 1 0 0.690221 2.152764 0.577148 15 16 0 1.738702 -0.000011 0.155734 16 8 0 2.803469 -0.000060 -0.823300 17 8 0 2.081154 0.000040 1.560317 18 1 0 0.838106 -1.849902 -1.139403 19 1 0 0.838143 1.849796 -1.139548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420289 0.000000 3 C 2.437908 1.392472 0.000000 4 C 2.793424 2.412722 1.402829 0.000000 5 C 2.412722 2.793424 2.429486 1.395480 0.000000 6 C 1.392472 2.437908 2.819440 2.429486 1.402829 7 C 1.491251 2.457515 3.755133 4.280309 3.817347 8 C 2.457515 1.491251 2.554742 3.817347 4.280309 9 H 3.428772 2.158814 1.088378 2.165193 3.414690 10 H 3.882851 3.398174 2.158787 1.089450 2.157361 11 H 3.398174 3.882851 3.415514 2.157361 1.089450 12 H 2.158814 3.428772 3.907807 3.414690 2.165193 13 H 2.164443 3.286314 4.485752 4.827488 4.158895 14 H 3.286314 2.164443 2.825398 4.158895 4.827488 15 S 2.593324 2.593324 3.947784 4.939578 4.939578 16 O 3.662320 3.662320 4.989480 6.029806 6.029806 17 O 3.385894 3.385894 4.589429 5.531265 5.531265 18 H 2.162438 3.151314 4.391992 4.836860 4.269937 19 H 3.151314 2.162438 2.976325 4.269937 4.836860 6 7 8 9 10 6 C 0.000000 7 C 2.554742 0.000000 8 C 3.755133 2.686462 0.000000 9 H 3.907807 4.616052 2.808189 0.000000 10 H 3.415514 5.369335 4.706887 2.486756 0.000000 11 H 2.158787 4.706887 5.369335 4.312513 2.484668 12 H 1.088378 2.808189 4.616052 4.996164 4.312513 13 H 2.825398 1.109005 3.577212 5.393521 5.897490 14 H 4.485752 3.577212 1.109005 2.753016 4.907409 15 S 3.947784 1.780759 1.780759 4.458744 5.961225 16 O 4.989480 2.645313 2.645313 5.404168 7.040547 17 O 4.589429 2.639018 2.639018 5.035773 6.502537 18 H 2.976325 1.109426 3.342144 5.253957 5.910631 19 H 4.391992 3.342144 1.109426 3.019895 5.073759 11 12 13 14 15 11 H 0.000000 12 H 2.486756 0.000000 13 H 4.907409 2.753016 0.000000 14 H 5.897490 5.393521 4.305497 0.000000 15 S 5.961225 4.458744 2.431325 2.431325 0.000000 16 O 7.040547 5.404168 3.325916 3.325916 1.446456 17 O 6.502537 5.035773 2.745093 2.745093 1.445727 18 H 5.073759 3.019895 1.749490 4.357724 2.431162 19 H 5.910631 5.253957 4.357724 1.749490 2.431162 16 17 18 19 16 O 0.000000 17 O 2.490656 0.000000 18 H 2.717441 3.500849 0.000000 19 H 2.717441 3.500849 3.699698 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5204809 0.6821836 0.6061564 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3186353787 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100548141885 A.U. after 12 cycles NFock= 11 Conv=0.95D-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=7.89D-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 -0.000058834 -0.000009040 0.000284765 2 6 -0.000058833 0.000009064 0.000284772 3 6 -0.000062214 -0.000022290 -0.000072428 4 6 -0.000058750 0.000009372 -0.000457414 5 6 -0.000058749 -0.000009407 -0.000457405 6 6 -0.000062214 0.000022286 -0.000072434 7 6 -0.000056027 -0.000036663 0.000560648 8 6 -0.000056026 0.000036709 0.000560647 9 1 -0.000004934 -0.000001969 -0.000006448 10 1 0.000004800 -0.000003411 -0.000064784 11 1 0.000004800 0.000003406 -0.000064783 12 1 -0.000004934 0.000001968 -0.000006450 13 1 -0.000010848 0.000041073 0.000059172 14 1 -0.000010848 -0.000041066 0.000059172 15 16 0.000171247 0.000000007 0.000082377 16 8 -0.000618874 -0.000000018 -0.000606408 17 8 0.000963172 -0.000000024 -0.000253994 18 1 -0.000010967 -0.000024996 0.000085499 19 1 -0.000010968 0.000025000 0.000085496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000963172 RMS 0.000231927 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 = 0.018484228 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 17.58577 # 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 -0.733127 -0.710089 -0.178556 2 6 0 -0.733113 0.710090 -0.178611 3 6 0 -1.936973 1.409658 -0.155995 4 6 0 -3.145314 0.697782 -0.125213 5 6 0 -3.145328 -0.697729 -0.125159 6 6 0 -1.937001 -1.409631 -0.155885 7 6 0 0.616601 -1.343869 -0.165071 8 6 0 0.616627 1.343844 -0.165176 9 1 0 -1.942767 2.498025 -0.154980 10 1 0 -4.088489 1.242388 -0.098285 11 1 0 -4.088513 -1.242314 -0.098188 12 1 0 -1.942816 -2.497998 -0.154784 13 1 0 0.687584 -2.146789 0.596745 14 1 0 0.687627 2.146822 0.596577 15 16 0 1.739726 -0.000011 0.156311 16 8 0 2.794121 -0.000061 -0.833939 17 8 0 2.097067 0.000040 1.557228 18 1 0 0.836314 -1.859379 -1.122646 19 1 0 0.836351 1.859274 -1.122792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420179 0.000000 3 C 2.437843 1.392547 0.000000 4 C 2.793491 2.412824 1.402784 0.000000 5 C 2.412824 2.793491 2.429434 1.395510 0.000000 6 C 1.392547 2.437843 2.819289 2.429434 1.402784 7 C 1.491182 2.457774 3.755360 4.280412 3.817224 8 C 2.457774 1.491182 2.554465 3.817224 4.280412 9 H 3.428670 2.158827 1.088383 2.165152 3.414657 10 H 3.882919 3.398285 2.158779 1.089449 2.157388 11 H 3.398285 3.882919 3.415468 2.157388 1.089449 12 H 2.158827 3.428670 3.907660 3.414657 2.165152 13 H 2.164167 3.283491 4.483663 4.827413 4.160786 14 H 3.283491 2.164167 2.828127 4.160786 4.827413 15 S 2.594484 2.594484 3.950041 4.942650 4.942650 16 O 3.657205 3.657205 4.982988 6.022140 6.022140 17 O 3.395177 3.395177 4.603872 5.549776 5.549776 18 H 2.162248 3.155387 4.394557 4.836042 4.265898 19 H 3.155387 2.162248 2.971225 4.265898 4.836042 6 7 8 9 10 6 C 0.000000 7 C 2.554465 0.000000 8 C 3.755360 2.687712 0.000000 9 H 3.907660 4.616342 2.807621 0.000000 10 H 3.415468 5.369455 4.706685 2.486757 0.000000 11 H 2.158779 4.706685 5.369455 4.312492 2.484702 12 H 1.088383 2.807621 4.616342 4.996023 4.312492 13 H 2.828127 1.109091 3.573524 5.390560 5.897496 14 H 4.483663 3.573524 1.109091 2.758107 4.910409 15 S 3.950041 1.780632 1.780632 4.460700 5.964601 16 O 4.982987 2.644769 2.644769 5.398103 7.032438 17 O 4.603872 2.638975 2.638975 5.048945 6.522672 18 H 2.971225 1.109493 3.350469 5.258007 5.909649 19 H 4.394557 3.350469 1.109493 3.011338 5.067959 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 4.910409 2.758107 0.000000 14 H 5.897496 5.390560 4.293612 0.000000 15 S 5.964601 4.460700 2.430975 2.430975 0.000000 16 O 7.032438 5.398103 3.330585 3.330585 1.446494 17 O 6.522672 5.048945 2.741906 2.741906 1.445774 18 H 5.067959 3.011338 1.749580 4.362050 2.430871 19 H 5.909649 5.258006 4.362050 1.749580 2.430871 16 17 18 19 16 O 0.000000 17 O 2.490696 0.000000 18 H 2.715405 3.496951 0.000000 19 H 2.715405 3.496951 3.718653 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5212395 0.6815189 0.6055115 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2802388567 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100665664158 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 -0.000055042 -0.000009357 0.000266792 2 6 -0.000055042 0.000009379 0.000266777 3 6 -0.000055347 -0.000021869 -0.000068522 4 6 -0.000048584 0.000009284 -0.000429285 5 6 -0.000048585 -0.000009315 -0.000429295 6 6 -0.000055345 0.000021865 -0.000068516 7 6 -0.000051652 -0.000033740 0.000528880 8 6 -0.000051652 0.000033781 0.000528875 9 1 -0.000004378 -0.000001935 -0.000006091 10 1 0.000005820 -0.000003391 -0.000060706 11 1 0.000005820 0.000003386 -0.000060708 12 1 -0.000004378 0.000001935 -0.000006088 13 1 -0.000010224 0.000040362 0.000054379 14 1 -0.000010226 -0.000040360 0.000054388 15 16 0.000156793 -0.000000005 0.000077487 16 8 -0.000595778 -0.000000016 -0.000560358 17 8 0.000898760 -0.000000014 -0.000252818 18 1 -0.000010481 -0.000022353 0.000082403 19 1 -0.000010478 0.000022365 0.000082404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000898760 RMS 0.000217988 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 = 0.019811596 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 17.83009 # 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 -0.734083 -0.710036 -0.172390 2 6 0 -0.734068 0.710037 -0.172446 3 6 0 -1.938144 1.409585 -0.157591 4 6 0 -3.146669 0.697796 -0.135125 5 6 0 -3.146683 -0.697743 -0.135070 6 6 0 -1.938172 -1.409559 -0.157480 7 6 0 0.615192 -1.344465 -0.152822 8 6 0 0.615219 1.344441 -0.152928 9 1 0 -1.943894 2.497958 -0.156674 10 1 0 -4.090008 1.242403 -0.114872 11 1 0 -4.090033 -1.242330 -0.114775 12 1 0 -1.943944 -2.497931 -0.156478 13 1 0 0.684994 -2.140705 0.616201 14 1 0 0.685037 2.140739 0.616034 15 16 0 1.740692 -0.000011 0.156886 16 8 0 2.784583 -0.000061 -0.844479 17 8 0 2.112894 0.000040 1.553977 18 1 0 0.834554 -1.868832 -1.105732 19 1 0 0.834591 1.868729 -1.105878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420074 0.000000 3 C 2.437782 1.392619 0.000000 4 C 2.793556 2.412920 1.402741 0.000000 5 C 2.412920 2.793556 2.429384 1.395539 0.000000 6 C 1.392619 2.437782 2.819145 2.429384 1.402741 7 C 1.491116 2.458022 3.755575 4.280508 3.817103 8 C 2.458022 1.491116 2.554199 3.817103 4.280508 9 H 3.428574 2.158839 1.088388 2.165113 3.414626 10 H 3.882984 3.398391 2.158771 1.089448 2.157415 11 H 3.398391 3.882984 3.415423 2.157415 1.089448 12 H 2.158839 3.428574 3.907521 3.414626 2.165113 13 H 2.163901 3.280615 4.481537 4.827341 4.162727 14 H 3.280615 2.163901 2.830929 4.162727 4.827341 15 S 2.595586 2.595586 3.952176 4.945553 4.945553 16 O 3.651955 3.651955 4.976251 6.014145 6.014145 17 O 3.404384 3.404384 4.618138 5.568028 5.568028 18 H 2.162072 3.159456 4.397141 4.835265 4.261910 19 H 3.159457 2.162072 2.966163 4.261910 4.835266 6 7 8 9 10 6 C 0.000000 7 C 2.554199 0.000000 8 C 3.755575 2.688906 0.000000 9 H 3.907521 4.616617 2.807076 0.000000 10 H 3.415423 5.369566 4.706488 2.486759 0.000000 11 H 2.158771 4.706488 5.369566 4.312473 2.484733 12 H 1.088388 2.807076 4.616617 4.995889 4.312473 13 H 2.830929 1.109174 3.569688 5.387540 5.897503 14 H 4.481537 3.569687 1.109174 2.763325 4.913480 15 S 3.952176 1.780512 1.780512 4.462549 5.967789 16 O 4.976251 2.644252 2.644252 5.391816 7.023963 17 O 4.618138 2.638933 2.638933 5.061961 6.542516 18 H 2.966163 1.109557 3.358730 5.262066 5.908714 19 H 4.397141 3.358730 1.109557 3.002815 5.062219 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 4.913481 2.763324 0.000000 14 H 5.897503 5.387540 4.281444 0.000000 15 S 5.967789 4.462549 2.430645 2.430645 0.000000 16 O 7.023963 5.391816 3.335299 3.335299 1.446527 17 O 6.542516 5.061961 2.738815 2.738815 1.445821 18 H 5.062219 3.002815 1.749667 4.366176 2.430592 19 H 5.908714 5.262066 4.366176 1.749667 2.430592 16 17 18 19 16 O 0.000000 17 O 2.490734 0.000000 18 H 2.713517 3.492976 0.000000 19 H 2.713517 3.492976 3.737561 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5219487 0.6808912 0.6049025 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2439522651 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.chk" B after Tr= -0.000153 0.000000 0.000409 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100775986544 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=1.30D-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 -0.000051399 -0.000009671 0.000249244 2 6 -0.000051399 0.000009692 0.000249259 3 6 -0.000048914 -0.000021466 -0.000064589 4 6 -0.000039231 0.000009179 -0.000401732 5 6 -0.000039230 -0.000009210 -0.000401722 6 6 -0.000048915 0.000021462 -0.000064602 7 6 -0.000047390 -0.000030949 0.000497391 8 6 -0.000047389 0.000030991 0.000497392 9 1 -0.000003859 -0.000001903 -0.000005729 10 1 0.000006750 -0.000003372 -0.000056720 11 1 0.000006751 0.000003367 -0.000056719 12 1 -0.000003859 0.000001903 -0.000005734 13 1 -0.000009608 0.000039598 0.000049646 14 1 -0.000009606 -0.000039590 0.000049641 15 16 0.000143300 0.000000009 0.000072671 16 8 -0.000571801 -0.000000015 -0.000515612 17 8 0.000835831 -0.000000024 -0.000250643 18 1 -0.000010014 -0.000019753 0.000079282 19 1 -0.000010016 0.000019752 0.000079277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000835831 RMS 0.000204318 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 = 0.021285223 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 18.07440 # 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 -0.735018 -0.709986 -0.166243 2 6 0 -0.735004 0.709988 -0.166298 3 6 0 -1.939241 1.409517 -0.159195 4 6 0 -3.147891 0.697809 -0.145022 5 6 0 -3.147905 -0.697758 -0.144967 6 6 0 -1.939269 -1.409491 -0.159085 7 6 0 0.613795 -1.345032 -0.140535 8 6 0 0.613821 1.345009 -0.140641 9 1 0 -1.944948 2.497894 -0.158375 10 1 0 -4.091348 1.242417 -0.131424 11 1 0 -4.091373 -1.242346 -0.131327 12 1 0 -1.944998 -2.497868 -0.158180 13 1 0 0.682410 -2.134480 0.635679 14 1 0 0.682452 2.134516 0.635511 15 16 0 1.741598 -0.000011 0.157458 16 8 0 2.774858 -0.000061 -0.854916 17 8 0 2.128632 0.000039 1.550562 18 1 0 0.832826 -1.878257 -1.088662 19 1 0 0.832863 1.878155 -1.088810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419974 0.000000 3 C 2.437723 1.392687 0.000000 4 C 2.793617 2.413012 1.402699 0.000000 5 C 2.413012 2.793617 2.429337 1.395567 0.000000 6 C 1.392687 2.437723 2.819008 2.429337 1.402699 7 C 1.491053 2.458257 3.755779 4.280596 3.816984 8 C 2.458257 1.491053 2.553944 3.816984 4.280596 9 H 3.428482 2.158851 1.088392 2.165077 3.414597 10 H 3.883045 3.398491 2.158764 1.089447 2.157440 11 H 3.398491 3.883045 3.415381 2.157440 1.089447 12 H 2.158851 3.428482 3.907389 3.414597 2.165077 13 H 2.163645 3.277685 4.479374 4.827272 4.164720 14 H 3.277686 2.163645 2.833806 4.164720 4.827272 15 S 2.596627 2.596627 3.954189 4.948287 4.948287 16 O 3.646573 3.646573 4.969272 6.005824 6.005824 17 O 3.413509 3.413509 4.632222 5.586017 5.586017 18 H 2.161909 3.163519 4.399741 4.834530 4.257976 19 H 3.163519 2.161909 2.961142 4.257976 4.834530 6 7 8 9 10 6 C 0.000000 7 C 2.553944 0.000000 8 C 3.755779 2.690041 0.000000 9 H 3.907389 4.616878 2.806557 0.000000 10 H 3.415381 5.369669 4.706297 2.486761 0.000000 11 H 2.158764 4.706297 5.369669 4.312455 2.484763 12 H 1.088392 2.806557 4.616878 4.995762 4.312455 13 H 2.833806 1.109254 3.565700 5.384461 5.897511 14 H 4.479374 3.565700 1.109254 2.768670 4.916625 15 S 3.954189 1.780399 1.780399 4.464292 5.970790 16 O 4.969272 2.643763 2.643763 5.385306 7.015125 17 O 4.632223 2.638894 2.638894 5.074820 6.562068 18 H 2.961142 1.109616 3.366920 5.266134 5.907825 19 H 4.399741 3.366920 1.109616 2.994332 5.056541 11 12 13 14 15 11 H 0.000000 12 H 2.486761 0.000000 13 H 4.916625 2.768670 0.000000 14 H 5.897511 5.384461 4.268996 0.000000 15 S 5.970790 4.464292 2.430335 2.430336 0.000000 16 O 7.015125 5.385306 3.340053 3.340053 1.446557 17 O 6.562068 5.074821 2.735826 2.735826 1.445868 18 H 5.056541 2.994332 1.749751 4.370095 2.430327 19 H 5.907825 5.266133 4.370095 1.749751 2.430327 16 17 18 19 16 O 0.000000 17 O 2.490769 0.000000 18 H 2.711779 3.488927 0.000000 19 H 2.711778 3.488928 3.756411 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5226096 0.6803004 0.6043292 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2097744000 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100879233925 A.U. after 12 cycles NFock= 11 Conv=0.74D-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 -0.000047909 -0.000009990 0.000232144 2 6 -0.000047909 0.000010007 0.000232131 3 6 -0.000042904 -0.000021092 -0.000060660 4 6 -0.000030664 0.000009067 -0.000374705 5 6 -0.000030665 -0.000009094 -0.000374707 6 6 -0.000042902 0.000021087 -0.000060647 7 6 -0.000043238 -0.000028294 0.000466179 8 6 -0.000043237 0.000028329 0.000466177 9 1 -0.000003376 -0.000001873 -0.000005378 10 1 0.000007597 -0.000003352 -0.000052817 11 1 0.000007597 0.000003349 -0.000052816 12 1 -0.000003376 0.000001873 -0.000005370 13 1 -0.000008994 0.000038767 0.000044946 14 1 -0.000008997 -0.000038767 0.000044959 15 16 0.000130754 -0.000000006 0.000067933 16 8 -0.000546978 -0.000000011 -0.000472143 17 8 0.000774347 -0.000000015 -0.000247479 18 1 -0.000009573 -0.000017172 0.000076126 19 1 -0.000009570 0.000017188 0.000076128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774347 RMS 0.000190907 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 = 0.022932369 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 18.31872 # 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 -0.735933 -0.709938 -0.160111 2 6 0 -0.735918 0.709941 -0.160167 3 6 0 -1.940261 1.409453 -0.160807 4 6 0 -3.148980 0.697822 -0.154905 5 6 0 -3.148994 -0.697771 -0.154850 6 6 0 -1.940289 -1.409427 -0.160696 7 6 0 0.612407 -1.345569 -0.128212 8 6 0 0.612434 1.345547 -0.128317 9 1 0 -1.945928 2.497834 -0.160082 10 1 0 -4.092508 1.242430 -0.147942 11 1 0 -4.092533 -1.242360 -0.147844 12 1 0 -1.945978 -2.497808 -0.159886 13 1 0 0.679832 -2.128115 0.655171 14 1 0 0.679875 2.128152 0.655005 15 16 0 1.742445 -0.000011 0.158027 16 8 0 2.764945 -0.000061 -0.865250 17 8 0 2.144279 0.000039 1.546984 18 1 0 0.831129 -1.887647 -1.071442 19 1 0 0.831166 1.887547 -1.071589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419879 0.000000 3 C 2.437668 1.392752 0.000000 4 C 2.793674 2.413098 1.402660 0.000000 5 C 2.413098 2.793674 2.429293 1.395593 0.000000 6 C 1.392752 2.437668 2.818879 2.429293 1.402660 7 C 1.490994 2.458480 3.755972 4.280677 3.816869 8 C 2.458480 1.490994 2.553702 3.816869 4.280677 9 H 3.428395 2.158863 1.088397 2.165042 3.414570 10 H 3.883103 3.398586 2.158756 1.089446 2.157463 11 H 3.398586 3.883103 3.415341 2.157463 1.089446 12 H 2.158863 3.428395 3.907265 3.414570 2.165042 13 H 2.163400 3.274704 4.477175 4.827209 4.166765 14 H 3.274703 2.163400 2.836757 4.166765 4.827208 15 S 2.597608 2.597608 3.956080 4.950853 4.950853 16 O 3.641056 3.641056 4.962050 5.997178 5.997178 17 O 3.422552 3.422552 4.646124 5.603742 5.603741 18 H 2.161759 3.167573 4.402355 4.833834 4.254095 19 H 3.167574 2.161759 2.956165 4.254095 4.833835 6 7 8 9 10 6 C 0.000000 7 C 2.553702 0.000000 8 C 3.755972 2.691116 0.000000 9 H 3.907265 4.617125 2.806064 0.000000 10 H 3.415341 5.369763 4.706113 2.486763 0.000000 11 H 2.158756 4.706113 5.369763 4.312437 2.484791 12 H 1.088397 2.806064 4.617125 4.995642 4.312437 13 H 2.836757 1.109330 3.561561 5.381325 5.897524 14 H 4.477174 3.561561 1.109330 2.774143 4.919844 15 S 3.956080 1.780293 1.780293 4.465929 5.973605 16 O 4.962050 2.643300 2.643300 5.378575 7.005925 17 O 4.646124 2.638858 2.638858 5.087519 6.581324 18 H 2.956165 1.109672 3.375034 5.270206 5.906982 19 H 4.402355 3.375034 1.109672 2.985892 5.050928 11 12 13 14 15 11 H 0.000000 12 H 2.486763 0.000000 13 H 4.919844 2.774143 0.000000 14 H 5.897524 5.381325 4.256267 0.000000 15 S 5.973605 4.465929 2.430046 2.430046 0.000000 16 O 7.005925 5.378575 3.344845 3.344845 1.446582 17 O 6.581323 5.087519 2.732942 2.732942 1.445916 18 H 5.050928 2.985892 1.749831 4.373801 2.430074 19 H 5.906982 5.270206 4.373802 1.749831 2.430074 16 17 18 19 16 O 0.000000 17 O 2.490802 0.000000 18 H 2.710192 3.484807 0.000000 19 H 2.710192 3.484807 3.775194 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5232236 0.6797464 0.6037915 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1777050371 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100975524987 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=1.31D-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=1.02D-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= 29 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 -0.000044526 -0.000010225 0.000215428 2 6 -0.000044525 0.000010245 0.000215429 3 6 -0.000037401 -0.000020737 -0.000056708 4 6 -0.000022812 0.000009023 -0.000348189 5 6 -0.000022811 -0.000009051 -0.000348194 6 6 -0.000037403 0.000020735 -0.000056721 7 6 -0.000039195 -0.000025788 0.000435232 8 6 -0.000039195 0.000025826 0.000435228 9 1 -0.000002930 -0.000001845 -0.000005013 10 1 0.000008359 -0.000003336 -0.000048993 11 1 0.000008359 0.000003331 -0.000048996 12 1 -0.000002930 0.000001845 -0.000005022 13 1 -0.000008390 0.000037885 0.000040316 14 1 -0.000008389 -0.000037879 0.000040309 15 16 0.000119082 0.000000008 0.000063310 16 8 -0.000521277 -0.000000016 -0.000429958 17 8 0.000714280 -0.000000016 -0.000243342 18 1 -0.000009148 -0.000014644 0.000072944 19 1 -0.000009150 0.000014640 0.000072941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714280 RMS 0.000177741 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 = 0.024783427 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 18.56304 # 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 -0.736826 -0.709894 -0.153996 2 6 0 -0.736812 0.709896 -0.154051 3 6 0 -1.941206 1.409392 -0.162425 4 6 0 -3.149937 0.697834 -0.164773 5 6 0 -3.149951 -0.697784 -0.164719 6 6 0 -1.941235 -1.409366 -0.162315 7 6 0 0.611031 -1.346075 -0.115853 8 6 0 0.611057 1.346053 -0.115959 9 1 0 -1.946834 2.497778 -0.161793 10 1 0 -4.093489 1.242443 -0.164425 11 1 0 -4.093514 -1.242374 -0.164328 12 1 0 -1.946884 -2.497752 -0.161598 13 1 0 0.677263 -2.121610 0.674673 14 1 0 0.677305 2.121650 0.674506 15 16 0 1.743234 -0.000011 0.158593 16 8 0 2.754848 -0.000062 -0.875477 17 8 0 2.159832 0.000039 1.543243 18 1 0 0.829461 -1.896999 -1.054073 19 1 0 0.829499 1.896900 -1.054222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419790 0.000000 3 C 2.437617 1.392814 0.000000 4 C 2.793728 2.413179 1.402622 0.000000 5 C 2.413179 2.793728 2.429251 1.395618 0.000000 6 C 1.392814 2.437617 2.818758 2.429251 1.402622 7 C 1.490939 2.458690 3.756152 4.280751 3.816759 8 C 2.458690 1.490939 2.553473 3.816759 4.280751 9 H 3.428314 2.158873 1.088400 2.165009 3.414545 10 H 3.883157 3.398675 2.158749 1.089445 2.157485 11 H 3.398675 3.883157 3.415303 2.157486 1.089445 12 H 2.158873 3.428314 3.907148 3.414545 2.165009 13 H 2.163165 3.271669 4.474940 4.827151 4.168863 14 H 3.271670 2.163165 2.839783 4.168864 4.827152 15 S 2.598527 2.598527 3.957849 4.953249 4.953249 16 O 3.635407 3.635407 4.954587 5.988208 5.988208 17 O 3.431508 3.431508 4.659838 5.621199 5.621199 18 H 2.161623 3.171617 4.404981 4.833179 4.250269 19 H 3.171617 2.161623 2.951233 4.250269 4.833179 6 7 8 9 10 6 C 0.000000 7 C 2.553473 0.000000 8 C 3.756152 2.692128 0.000000 9 H 3.907148 4.617357 2.805598 0.000000 10 H 3.415303 5.369850 4.705937 2.486765 0.000000 11 H 2.158749 4.705937 5.369850 4.312421 2.484817 12 H 1.088400 2.805598 4.617357 4.995530 4.312421 13 H 2.839783 1.109402 3.557270 5.378132 5.897543 14 H 4.474941 3.557270 1.109402 2.779744 4.923138 15 S 3.957849 1.780194 1.780194 4.467460 5.976233 16 O 4.954586 2.642864 2.642864 5.371625 6.996365 17 O 4.659838 2.638827 2.638827 5.100054 6.600281 18 H 2.951233 1.109723 3.383068 5.274281 5.906184 19 H 4.404981 3.383067 1.109723 2.977500 5.045380 11 12 13 14 15 11 H 0.000000 12 H 2.486765 0.000000 13 H 4.923138 2.779744 0.000000 14 H 5.897543 5.378132 4.243260 0.000000 15 S 5.976234 4.467460 2.429777 2.429777 0.000000 16 O 6.996365 5.371625 3.349670 3.349670 1.446604 17 O 6.600282 5.100054 2.730168 2.730169 1.445963 18 H 5.045380 2.977500 1.749907 4.377291 2.429835 19 H 5.906183 5.274281 4.377290 1.749907 2.429835 16 17 18 19 16 O 0.000000 17 O 2.490833 0.000000 18 H 2.708760 3.480616 0.000000 19 H 2.708760 3.480616 3.793899 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5237917 0.6792291 0.6032894 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1477405873 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101064972018 A.U. after 12 cycles NFock= 11 Conv=0.84D-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=1.51D-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 -0.000041307 -0.000010484 0.000199094 2 6 -0.000041306 0.000010498 0.000199098 3 6 -0.000032286 -0.000020407 -0.000052775 4 6 -0.000015711 0.000008952 -0.000322167 5 6 -0.000015712 -0.000008975 -0.000322154 6 6 -0.000032283 0.000020403 -0.000052769 7 6 -0.000035244 -0.000023421 0.000404535 8 6 -0.000035244 0.000023449 0.000404534 9 1 -0.000002517 -0.000001819 -0.000004668 10 1 0.000009043 -0.000003319 -0.000045251 11 1 0.000009044 0.000003316 -0.000045247 12 1 -0.000002517 0.000001819 -0.000004660 13 1 -0.000007791 0.000036939 0.000035719 14 1 -0.000007793 -0.000036938 0.000035731 15 16 0.000108333 -0.000000004 0.000058791 16 8 -0.000494789 -0.000000005 -0.000388956 17 8 0.000655572 -0.000000018 -0.000238308 18 1 -0.000008747 -0.000012135 0.000069727 19 1 -0.000008745 0.000012151 0.000069726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655572 RMS 0.000164812 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 = 0.026892239 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 18.80736 # 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 -0.737698 -0.709852 -0.147894 2 6 0 -0.737684 0.709855 -0.147950 3 6 0 -1.942076 1.409336 -0.164049 4 6 0 -3.150761 0.697845 -0.174627 5 6 0 -3.150775 -0.697796 -0.174572 6 6 0 -1.942104 -1.409310 -0.163938 7 6 0 0.609665 -1.346548 -0.103463 8 6 0 0.609692 1.346528 -0.103568 9 1 0 -1.947665 2.497725 -0.163509 10 1 0 -4.094291 1.242454 -0.180877 11 1 0 -4.094316 -1.242387 -0.180779 12 1 0 -1.947715 -2.497699 -0.163313 13 1 0 0.674704 -2.114968 0.694175 14 1 0 0.674746 2.115009 0.694010 15 16 0 1.743964 -0.000011 0.159155 16 8 0 2.744566 -0.000062 -0.885597 17 8 0 2.175288 0.000038 1.539339 18 1 0 0.827823 -1.906306 -1.036559 19 1 0 0.827861 1.906209 -1.036708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419707 0.000000 3 C 2.437569 1.392872 0.000000 4 C 2.793778 2.413254 1.402587 0.000000 5 C 2.413254 2.793778 2.429212 1.395641 0.000000 6 C 1.392872 2.437569 2.818645 2.429212 1.402587 7 C 1.490887 2.458887 3.756321 4.280819 3.816653 8 C 2.458887 1.490887 2.553257 3.816653 4.280819 9 H 3.428238 2.158883 1.088404 2.164978 3.414521 10 H 3.883208 3.398759 2.158742 1.089444 2.157506 11 H 3.398759 3.883208 3.415267 2.157506 1.089444 12 H 2.158883 3.428238 3.907039 3.414521 2.164978 13 H 2.162941 3.268584 4.472673 4.827103 4.171018 14 H 3.268584 2.162941 2.842885 4.171018 4.827102 15 S 2.599385 2.599385 3.959496 4.955476 4.955476 16 O 3.629624 3.629624 4.946883 5.978916 5.978916 17 O 3.440376 3.440376 4.673364 5.638387 5.638387 18 H 2.161500 3.175648 4.407618 4.832563 4.246499 19 H 3.175648 2.161500 2.946348 4.246499 4.832563 6 7 8 9 10 6 C 0.000000 7 C 2.553257 0.000000 8 C 3.756321 2.693076 0.000000 9 H 3.907039 4.617573 2.805160 0.000000 10 H 3.415267 5.369929 4.705769 2.486768 0.000000 11 H 2.158742 4.705769 5.369929 4.312406 2.484841 12 H 1.088404 2.805160 4.617573 4.995425 4.312406 13 H 2.842885 1.109471 3.552827 5.374885 5.897569 14 H 4.472673 3.552827 1.109471 2.785471 4.926510 15 S 3.959496 1.780102 1.780102 4.468884 5.978676 16 O 4.946883 2.642454 2.642454 5.364456 6.986448 17 O 4.673363 2.638800 2.638800 5.112423 6.618940 18 H 2.946348 1.109771 3.391015 5.278356 5.905429 19 H 4.407618 3.391015 1.109771 2.969160 5.039901 11 12 13 14 15 11 H 0.000000 12 H 2.486768 0.000000 13 H 4.926510 2.785471 0.000000 14 H 5.897569 5.374884 4.229977 0.000000 15 S 5.978676 4.468884 2.429528 2.429528 0.000000 16 O 6.986448 5.364456 3.354525 3.354525 1.446621 17 O 6.618939 5.112423 2.727509 2.727509 1.446011 18 H 5.039901 2.969161 1.749979 4.380557 2.429611 19 H 5.905429 5.278357 4.380557 1.749979 2.429611 16 17 18 19 16 O 0.000000 17 O 2.490862 0.000000 18 H 2.707483 3.476357 0.000000 19 H 2.707483 3.476357 3.812515 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5243152 0.6787484 0.6028228 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1198809160 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.chk" B after Tr= -0.000127 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101147680768 A.U. after 12 cycles NFock= 11 Conv=0.74D-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 -0.000038217 -0.000010699 0.000183113 2 6 -0.000038218 0.000010717 0.000183105 3 6 -0.000027597 -0.000020098 -0.000048839 4 6 -0.000009315 0.000008901 -0.000296577 5 6 -0.000009315 -0.000008925 -0.000296594 6 6 -0.000027599 0.000020096 -0.000048843 7 6 -0.000031410 -0.000021206 0.000374096 8 6 -0.000031409 0.000021239 0.000374095 9 1 -0.000002138 -0.000001794 -0.000004304 10 1 0.000009649 -0.000003305 -0.000041572 11 1 0.000009648 0.000003300 -0.000041578 12 1 -0.000002139 0.000001794 -0.000004312 13 1 -0.000007195 0.000035937 0.000031194 14 1 -0.000007196 -0.000035932 0.000031188 15 16 0.000098489 0.000000005 0.000054305 16 8 -0.000467516 -0.000000014 -0.000349122 17 8 0.000598202 -0.000000012 -0.000232303 18 1 -0.000008362 -0.000009681 0.000066475 19 1 -0.000008363 0.000009677 0.000066474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598202 RMS 0.000152106 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 = 0.000000013 at pt 64 Maximum DWI gradient std dev = 0.029306387 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 19.05167 # 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 -0.738549 -0.709813 -0.141806 2 6 0 -0.738534 0.709816 -0.141862 3 6 0 -1.942869 1.409283 -0.165677 4 6 0 -3.151453 0.697856 -0.184467 5 6 0 -3.151467 -0.697808 -0.184412 6 6 0 -1.942897 -1.409257 -0.165567 7 6 0 0.608310 -1.346989 -0.091042 8 6 0 0.608337 1.346970 -0.091147 9 1 0 -1.948422 2.497677 -0.165227 10 1 0 -4.094916 1.242465 -0.197296 11 1 0 -4.094941 -1.242398 -0.197200 12 1 0 -1.948472 -2.497651 -0.165033 13 1 0 0.672156 -2.108189 0.713675 14 1 0 0.672199 2.108232 0.713509 15 16 0 1.744635 -0.000011 0.159714 16 8 0 2.734103 -0.000062 -0.895608 17 8 0 2.190644 0.000038 1.535272 18 1 0 0.826212 -1.915565 -1.018903 19 1 0 0.826251 1.915468 -1.019054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419629 0.000000 3 C 2.437524 1.392926 0.000000 4 C 2.793825 2.413324 1.402554 0.000000 5 C 2.413324 2.793825 2.429175 1.395664 0.000000 6 C 1.392926 2.437524 2.818541 2.429175 1.402554 7 C 1.490839 2.459070 3.756478 4.280881 3.816554 8 C 2.459070 1.490839 2.553055 3.816554 4.280881 9 H 3.428167 2.158893 1.088408 2.164950 3.414499 10 H 3.883255 3.398836 2.158735 1.089443 2.157526 11 H 3.398836 3.883255 3.415234 2.157526 1.089443 12 H 2.158893 3.428167 3.906938 3.414499 2.164950 13 H 2.162728 3.265447 4.470372 4.827063 4.173228 14 H 3.265447 2.162728 2.846063 4.173228 4.827063 15 S 2.600180 2.600180 3.961019 4.957536 4.957536 16 O 3.623710 3.623710 4.938939 5.969304 5.969303 17 O 3.449152 3.449152 4.686697 5.655303 5.655303 18 H 2.161392 3.179664 4.410263 4.831985 4.242787 19 H 3.179663 2.161392 2.941513 4.242787 4.831984 6 7 8 9 10 6 C 0.000000 7 C 2.553055 0.000000 8 C 3.756478 2.693960 0.000000 9 H 3.906938 4.617774 2.804751 0.000000 10 H 3.415234 5.370000 4.705612 2.486770 0.000000 11 H 2.158735 4.705612 5.370000 4.312392 2.484863 12 H 1.088408 2.804751 4.617774 4.995327 4.312392 13 H 2.846063 1.109536 3.548230 5.371582 5.897604 14 H 4.470372 3.548230 1.109536 2.791325 4.929960 15 S 3.961019 1.780018 1.780018 4.470201 5.980933 16 O 4.938939 2.642070 2.642070 5.357070 6.976175 17 O 4.686697 2.638780 2.638780 5.124623 6.637295 18 H 2.941513 1.109814 3.398873 5.282429 5.904718 19 H 4.410263 3.398873 1.109814 2.960877 5.034491 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 4.929960 2.791325 0.000000 14 H 5.897604 5.371583 4.216421 0.000000 15 S 5.980933 4.470201 2.429300 2.429300 0.000000 16 O 6.976175 5.357069 3.359406 3.359406 1.446634 17 O 6.637295 5.124623 2.724968 2.724968 1.446058 18 H 5.034491 2.960877 1.750046 4.383596 2.429400 19 H 5.904718 5.282429 4.383595 1.750046 2.429400 16 17 18 19 16 O 0.000000 17 O 2.490888 0.000000 18 H 2.706363 3.472034 0.000000 19 H 2.706363 3.472034 3.831033 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5247949 0.6783043 0.6023917 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0941242167 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101223750233 A.U. after 12 cycles NFock= 11 Conv=0.84D-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= 53 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 -0.000035308 -0.000010967 0.000167438 2 6 -0.000035307 0.000010978 0.000167446 3 6 -0.000023247 -0.000019814 -0.000044906 4 6 -0.000003645 0.000008792 -0.000271452 5 6 -0.000003646 -0.000008813 -0.000271429 6 6 -0.000023244 0.000019810 -0.000044907 7 6 -0.000027661 -0.000019136 0.000343888 8 6 -0.000027661 0.000019160 0.000343887 9 1 -0.000001794 -0.000001771 -0.000003957 10 1 0.000010179 -0.000003288 -0.000037974 11 1 0.000010181 0.000003287 -0.000037968 12 1 -0.000001794 0.000001771 -0.000003951 13 1 -0.000006608 0.000034870 0.000026705 14 1 -0.000006609 -0.000034870 0.000026716 15 16 0.000089474 -0.000000002 0.000049898 16 8 -0.000439444 -0.000000004 -0.000310433 17 8 0.000542125 -0.000000018 -0.000225380 18 1 -0.000007996 -0.000007252 0.000063190 19 1 -0.000007994 0.000007266 0.000063189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542125 RMS 0.000139612 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 = 0.032101939 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 19.29599 # 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 -0.739377 -0.709777 -0.135731 2 6 0 -0.739363 0.709781 -0.135786 3 6 0 -1.943585 1.409235 -0.167309 4 6 0 -3.152013 0.697866 -0.194293 5 6 0 -3.152027 -0.697818 -0.194238 6 6 0 -1.943614 -1.409209 -0.167199 7 6 0 0.606968 -1.347397 -0.078593 8 6 0 0.606994 1.347379 -0.078698 9 1 0 -1.949104 2.497631 -0.166949 10 1 0 -4.095364 1.242474 -0.213687 11 1 0 -4.095388 -1.242409 -0.213589 12 1 0 -1.949154 -2.497606 -0.166753 13 1 0 0.669622 -2.101275 0.733162 14 1 0 0.669664 2.101319 0.732998 15 16 0 1.745248 -0.000011 0.160269 16 8 0 2.723460 -0.000063 -0.905507 17 8 0 2.205898 0.000038 1.531042 18 1 0 0.824629 -1.924769 -1.001110 19 1 0 0.824667 1.924674 -1.001260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419557 0.000000 3 C 2.437483 1.392976 0.000000 4 C 2.793868 2.413389 1.402523 0.000000 5 C 2.413389 2.793868 2.429142 1.395684 0.000000 6 C 1.392976 2.437483 2.818444 2.429142 1.402523 7 C 1.490795 2.459239 3.756622 4.280937 3.816460 8 C 2.459239 1.490795 2.552868 3.816460 4.280937 9 H 3.428102 2.158901 1.088411 2.164924 3.414479 10 H 3.883298 3.398907 2.158729 1.089442 2.157544 11 H 3.398907 3.883298 3.415203 2.157544 1.089442 12 H 2.158901 3.428102 3.906844 3.414479 2.164924 13 H 2.162527 3.262261 4.468040 4.827034 4.175496 14 H 3.262261 2.162527 2.849317 4.175496 4.827034 15 S 2.600912 2.600912 3.962420 4.959426 4.959426 16 O 3.617664 3.617664 4.930757 5.959372 5.959372 17 O 3.457834 3.457834 4.699835 5.671945 5.671945 18 H 2.161296 3.183662 4.412914 4.831444 4.239132 19 H 3.183663 2.161296 2.936729 4.239132 4.831444 6 7 8 9 10 6 C 0.000000 7 C 2.552868 0.000000 8 C 3.756622 2.694776 0.000000 9 H 3.906844 4.617960 2.804373 0.000000 10 H 3.415203 5.370065 4.705465 2.486772 0.000000 11 H 2.158729 4.705465 5.370065 4.312379 2.484883 12 H 1.088411 2.804373 4.617960 4.995237 4.312379 13 H 2.849317 1.109596 3.543480 5.368228 5.897650 14 H 4.468040 3.543480 1.109596 2.797305 4.933489 15 S 3.962420 1.779940 1.779940 4.471412 5.983005 16 O 4.930757 2.641711 2.641711 5.349467 6.965549 17 O 4.699835 2.638766 2.638766 5.136652 6.655346 18 H 2.936729 1.109852 3.406634 5.286496 5.904049 19 H 4.412915 3.406635 1.109852 2.952653 5.029152 11 12 13 14 15 11 H 0.000000 12 H 2.486772 0.000000 13 H 4.933489 2.797305 0.000000 14 H 5.897649 5.368227 4.202594 0.000000 15 S 5.983005 4.471412 2.429092 2.429092 0.000000 16 O 6.965549 5.349467 3.364310 3.364310 1.446644 17 O 6.655346 5.136652 2.722549 2.722549 1.446105 18 H 5.029153 2.952654 1.750109 4.386402 2.429204 19 H 5.904049 5.286496 4.386403 1.750109 2.429204 16 17 18 19 16 O 0.000000 17 O 2.490912 0.000000 18 H 2.705401 3.467648 0.000000 19 H 2.705401 3.467648 3.849443 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5252319 0.6778966 0.6019959 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0704675828 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.chk" B after Tr= -0.000115 0.000000 0.000432 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101293272504 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=1.37D-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 -0.000032522 -0.000011186 0.000152088 2 6 -0.000032523 0.000011201 0.000152081 3 6 -0.000019320 -0.000019551 -0.000040995 4 6 0.000001363 0.000008714 -0.000246691 5 6 0.000001364 -0.000008733 -0.000246712 6 6 -0.000019322 0.000019548 -0.000040995 7 6 -0.000024009 -0.000017213 0.000313897 8 6 -0.000024008 0.000017242 0.000313895 9 1 -0.000001481 -0.000001751 -0.000003597 10 1 0.000010640 -0.000003277 -0.000034421 11 1 0.000010638 0.000003273 -0.000034427 12 1 -0.000001481 0.000001751 -0.000003602 13 1 -0.000006026 0.000033750 0.000022287 14 1 -0.000006027 -0.000033747 0.000022282 15 16 0.000081335 0.000000002 0.000045630 16 8 -0.000410604 -0.000000010 -0.000272840 17 8 0.000487270 -0.000000009 -0.000217619 18 1 -0.000007643 -0.000004881 0.000059869 19 1 -0.000007644 0.000004877 0.000059870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487270 RMS 0.000127323 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 = 0.035384495 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 19.54031 # 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 -0.740183 -0.709744 -0.129666 2 6 0 -0.740169 0.709748 -0.129721 3 6 0 -1.944225 1.409190 -0.168944 4 6 0 -3.152442 0.697875 -0.204104 5 6 0 -3.152456 -0.697828 -0.204050 6 6 0 -1.944254 -1.409165 -0.168834 7 6 0 0.605636 -1.347771 -0.066118 8 6 0 0.605663 1.347753 -0.066224 9 1 0 -1.949711 2.497590 -0.168672 10 1 0 -4.095634 1.242483 -0.230047 11 1 0 -4.095659 -1.242419 -0.229950 12 1 0 -1.949761 -2.497565 -0.168477 13 1 0 0.667103 -2.094227 0.752634 14 1 0 0.667145 2.094273 0.752470 15 16 0 1.745801 -0.000011 0.160820 16 8 0 2.712638 -0.000063 -0.915294 17 8 0 2.221048 0.000038 1.526650 18 1 0 0.823072 -1.933914 -0.983182 19 1 0 0.823110 1.933820 -0.983334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419492 0.000000 3 C 2.437446 1.393022 0.000000 4 C 2.793908 2.413448 1.402495 0.000000 5 C 2.413448 2.793908 2.429111 1.395703 0.000000 6 C 1.393022 2.437446 2.818355 2.429111 1.402495 7 C 1.490754 2.459395 3.756754 4.280988 3.816373 8 C 2.459395 1.490754 2.552696 3.816373 4.280988 9 H 3.428042 2.158909 1.088414 2.164900 3.414461 10 H 3.883338 3.398973 2.158723 1.089441 2.157561 11 H 3.398973 3.883338 3.415175 2.157561 1.089441 12 H 2.158909 3.428042 3.906759 3.414461 2.164900 13 H 2.162337 3.259024 4.465677 4.827018 4.177822 14 H 3.259025 2.162337 2.852647 4.177822 4.827018 15 S 2.601581 2.601581 3.963697 4.961149 4.961149 16 O 3.611486 3.611486 4.922338 5.949123 5.949123 17 O 3.466419 3.466419 4.712775 5.688311 5.688311 18 H 2.161215 3.187643 4.415571 4.830940 4.235537 19 H 3.187643 2.161215 2.931998 4.235537 4.830940 6 7 8 9 10 6 C 0.000000 7 C 2.552696 0.000000 8 C 3.756754 2.695524 0.000000 9 H 3.906759 4.618129 2.804026 0.000000 10 H 3.415175 5.370124 4.705329 2.486774 0.000000 11 H 2.158723 4.705329 5.370124 4.312368 2.484902 12 H 1.088414 2.804026 4.618129 4.995155 4.312368 13 H 2.852647 1.109653 3.538578 5.364821 5.897708 14 H 4.465677 3.538578 1.109653 2.803409 4.937099 15 S 3.963697 1.779869 1.779869 4.472515 5.984892 16 O 4.922338 2.641377 2.641377 5.341649 6.954571 17 O 4.712776 2.638760 2.638760 5.148506 6.673090 18 H 2.931998 1.109887 3.414296 5.290556 5.903421 19 H 4.415570 3.414296 1.109887 2.944495 5.023886 11 12 13 14 15 11 H 0.000000 12 H 2.486774 0.000000 13 H 4.937099 2.803409 0.000000 14 H 5.897708 5.364821 4.188499 0.000000 15 S 5.984892 4.472515 2.428904 2.428904 0.000000 16 O 6.954570 5.341649 3.369231 3.369231 1.446649 17 O 6.673090 5.148507 2.720255 2.720255 1.446150 18 H 5.023886 2.944495 1.750168 4.388974 2.429023 19 H 5.903420 5.290556 4.388973 1.750168 2.429023 16 17 18 19 16 O 0.000000 17 O 2.490934 0.000000 18 H 2.704598 3.463202 0.000000 19 H 2.704598 3.463202 3.867734 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5256272 0.6775253 0.6016354 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0489132598 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101356332708 A.U. after 12 cycles NFock= 11 Conv=0.66D-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 -0.000029881 -0.000011402 0.000136995 2 6 -0.000029880 0.000011411 0.000136997 3 6 -0.000015774 -0.000019310 -0.000037083 4 6 0.000005709 0.000008631 -0.000222343 5 6 0.000005709 -0.000008649 -0.000222322 6 6 -0.000015772 0.000019307 -0.000037085 7 6 -0.000020452 -0.000015458 0.000284105 8 6 -0.000020452 0.000015477 0.000284104 9 1 -0.000001201 -0.000001732 -0.000003257 10 1 0.000011027 -0.000003262 -0.000030940 11 1 0.000011028 0.000003261 -0.000030935 12 1 -0.000001201 0.000001732 -0.000003252 13 1 -0.000005453 0.000032568 0.000017909 14 1 -0.000005454 -0.000032567 0.000017918 15 16 0.000073929 0.000000002 0.000041444 16 8 -0.000380916 -0.000000003 -0.000236399 17 8 0.000433645 -0.000000019 -0.000208880 18 1 -0.000007306 -0.000002538 0.000056513 19 1 -0.000007304 0.000002552 0.000056512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433645 RMS 0.000115225 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 = 0.039274761 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 19.78463 # 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 -0.740967 -0.709714 -0.123610 2 6 0 -0.740953 0.709719 -0.123666 3 6 0 -1.944789 1.409150 -0.170581 4 6 0 -3.152738 0.697883 -0.213902 5 6 0 -3.152752 -0.697837 -0.213847 6 6 0 -1.944817 -1.409125 -0.170470 7 6 0 0.604317 -1.348110 -0.053620 8 6 0 0.604344 1.348093 -0.053726 9 1 0 -1.950244 2.497553 -0.170396 10 1 0 -4.095728 1.242491 -0.246380 11 1 0 -4.095753 -1.242428 -0.246282 12 1 0 -1.950294 -2.497527 -0.170200 13 1 0 0.664600 -2.087047 0.772082 14 1 0 0.664641 2.087094 0.771920 15 16 0 1.746297 -0.000011 0.161367 16 8 0 2.701639 -0.000063 -0.924966 17 8 0 2.236090 0.000037 1.522096 18 1 0 0.821540 -1.942995 -0.965125 19 1 0 0.821578 1.942903 -0.965277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419432 0.000000 3 C 2.437412 1.393063 0.000000 4 C 2.793944 2.413502 1.402469 0.000000 5 C 2.413502 2.793944 2.429083 1.395720 0.000000 6 C 1.393063 2.437412 2.818275 2.429083 1.402469 7 C 1.490717 2.459536 3.756874 4.281033 3.816294 8 C 2.459536 1.490717 2.552540 3.816294 4.281033 9 H 3.427987 2.158916 1.088416 2.164878 3.414445 10 H 3.883374 3.399032 2.158718 1.089441 2.157576 11 H 3.399032 3.883374 3.415150 2.157576 1.089441 12 H 2.158916 3.427987 3.906682 3.414445 2.164878 13 H 2.162159 3.255740 4.463286 4.827015 4.180208 14 H 3.255740 2.162159 2.856053 4.180208 4.827015 15 S 2.602186 2.602186 3.964850 4.962704 4.962704 16 O 3.605179 3.605178 4.913682 5.938558 5.938559 17 O 3.474905 3.474905 4.725516 5.704398 5.704398 18 H 2.161147 3.191602 4.418229 4.830472 4.232001 19 H 3.191602 2.161147 2.927323 4.232001 4.830472 6 7 8 9 10 6 C 0.000000 7 C 2.552540 0.000000 8 C 3.756874 2.696203 0.000000 9 H 3.906682 4.618283 2.803710 0.000000 10 H 3.415150 5.370176 4.705204 2.486776 0.000000 11 H 2.158718 4.705204 5.370176 4.312357 2.484919 12 H 1.088416 2.803710 4.618283 4.995080 4.312357 13 H 2.856053 1.109706 3.533522 5.361365 5.897780 14 H 4.463285 3.533522 1.109706 2.809637 4.940790 15 S 3.964850 1.779805 1.779805 4.473511 5.986595 16 O 4.913682 2.641066 2.641066 5.333618 6.943243 17 O 4.725516 2.638762 2.638762 5.160185 6.690525 18 H 2.927323 1.109917 3.421854 5.294605 5.902833 19 H 4.418229 3.421854 1.109917 2.936405 5.018694 11 12 13 14 15 11 H 0.000000 12 H 2.486776 0.000000 13 H 4.940790 2.809637 0.000000 14 H 5.897780 5.361364 4.174141 0.000000 15 S 5.986595 4.473511 2.428736 2.428736 0.000000 16 O 6.943243 5.333618 3.374167 3.374167 1.446651 17 O 6.690524 5.160185 2.718092 2.718092 1.446195 18 H 5.018695 2.936405 1.750221 4.391305 2.428857 19 H 5.902833 5.294605 4.391305 1.750221 2.428857 16 17 18 19 16 O 0.000000 17 O 2.490953 0.000000 18 H 2.703954 3.458699 0.000000 19 H 2.703954 3.458699 3.885897 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5259815 0.6771904 0.6013102 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0294581529 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.chk" B after Tr= -0.000102 0.000000 0.000438 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101413008746 A.U. after 12 cycles NFock= 11 Conv=0.72D-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=5.78D-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 -0.000027372 -0.000011603 0.000122145 2 6 -0.000027373 0.000011615 0.000122143 3 6 -0.000012604 -0.000019095 -0.000033184 4 6 0.000009411 0.000008557 -0.000198303 5 6 0.000009411 -0.000008572 -0.000198320 6 6 -0.000012606 0.000019093 -0.000033186 7 6 -0.000016988 -0.000013851 0.000254501 8 6 -0.000016988 0.000013874 0.000254502 9 1 -0.000000952 -0.000001715 -0.000002901 10 1 0.000011346 -0.000003253 -0.000027503 11 1 0.000011345 0.000003250 -0.000027507 12 1 -0.000000953 0.000001714 -0.000002905 13 1 -0.000004887 0.000031329 0.000013600 14 1 -0.000004887 -0.000031327 0.000013595 15 16 0.000067294 -0.000000003 0.000037327 16 8 -0.000350430 -0.000000004 -0.000201017 17 8 0.000381193 -0.000000005 -0.000199223 18 1 -0.000006979 -0.000000258 0.000053118 19 1 -0.000006980 0.000000254 0.000053118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381193 RMS 0.000103314 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 = 0.043987593 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 20.02895 # 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 -0.741728 -0.709687 -0.117564 2 6 0 -0.741714 0.709692 -0.117619 3 6 0 -1.945275 1.409114 -0.172219 4 6 0 -3.152904 0.697891 -0.223686 5 6 0 -3.152918 -0.697845 -0.223631 6 6 0 -1.945303 -1.409089 -0.172108 7 6 0 0.603010 -1.348413 -0.041101 8 6 0 0.603037 1.348398 -0.041206 9 1 0 -1.950702 2.497519 -0.172119 10 1 0 -4.095646 1.242498 -0.262685 11 1 0 -4.095671 -1.242436 -0.262588 12 1 0 -1.950752 -2.497494 -0.171924 13 1 0 0.662115 -2.079737 0.791503 14 1 0 0.662157 2.079786 0.791339 15 16 0 1.746733 -0.000011 0.161910 16 8 0 2.690465 -0.000064 -0.934522 17 8 0 2.251023 0.000037 1.517381 18 1 0 0.820032 -1.952007 -0.946941 19 1 0 0.820071 1.951916 -0.947095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419379 0.000000 3 C 2.437381 1.393101 0.000000 4 C 2.793976 2.413550 1.402446 0.000000 5 C 2.413550 2.793976 2.429058 1.395736 0.000000 6 C 1.393101 2.437381 2.818203 2.429058 1.402446 7 C 1.490684 2.459662 3.756981 4.281073 3.816222 8 C 2.459662 1.490684 2.552400 3.816222 4.281073 9 H 3.427939 2.158923 1.088419 2.164858 3.414430 10 H 3.883406 3.399085 2.158713 1.089440 2.157589 11 H 3.399085 3.883406 3.415127 2.157589 1.089440 12 H 2.158923 3.427939 3.906612 3.414430 2.164858 13 H 2.161994 3.252407 4.460866 4.827027 4.182654 14 H 3.252408 2.161994 2.859535 4.182654 4.827027 15 S 2.602727 2.602727 3.965879 4.964090 4.964090 16 O 3.598741 3.598741 4.904791 5.927680 5.927680 17 O 3.483290 3.483290 4.738054 5.720204 5.720204 18 H 2.161093 3.195539 4.420889 4.830039 4.228526 19 H 3.195539 2.161093 2.922705 4.228526 4.830039 6 7 8 9 10 6 C 0.000000 7 C 2.552400 0.000000 8 C 3.756981 2.696811 0.000000 9 H 3.906612 4.618421 2.803427 0.000000 10 H 3.415127 5.370222 4.705092 2.486778 0.000000 11 H 2.158713 4.705092 5.370222 4.312348 2.484934 12 H 1.088419 2.803427 4.618421 4.995013 4.312348 13 H 2.859535 1.109755 3.528315 5.357859 5.897867 14 H 4.460866 3.528315 1.109755 2.815987 4.944563 15 S 3.965879 1.779748 1.779748 4.474400 5.988113 16 O 4.904791 2.640780 2.640780 5.325374 6.931567 17 O 4.738054 2.638774 2.638774 5.171684 6.707648 18 H 2.922705 1.109942 3.429303 5.298642 5.902284 19 H 4.420888 3.429303 1.109942 2.928387 5.013578 11 12 13 14 15 11 H 0.000000 12 H 2.486778 0.000000 13 H 4.944563 2.815987 0.000000 14 H 5.897868 5.357859 4.159523 0.000000 15 S 5.988113 4.474401 2.428589 2.428589 0.000000 16 O 6.931567 5.325374 3.379114 3.379113 1.446649 17 O 6.707648 5.171685 2.716061 2.716061 1.446239 18 H 5.013578 2.928387 1.750269 4.393393 2.428706 19 H 5.902284 5.298641 4.393393 1.750269 2.428706 16 17 18 19 16 O 0.000000 17 O 2.490971 0.000000 18 H 2.703472 3.454142 0.000000 19 H 2.703472 3.454142 3.903924 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5262957 0.6768917 0.6010202 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0121006830 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101463371263 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=4.44D-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 -0.000024996 -0.000011780 0.000107519 2 6 -0.000024995 0.000011787 0.000107517 3 6 -0.000009822 -0.000018899 -0.000029306 4 6 0.000012487 0.000008486 -0.000174613 5 6 0.000012487 -0.000008500 -0.000174597 6 6 -0.000009819 0.000018897 -0.000029304 7 6 -0.000013609 -0.000012405 0.000225068 8 6 -0.000013608 0.000012421 0.000225063 9 1 -0.000000734 -0.000001699 -0.000002559 10 1 0.000011597 -0.000003242 -0.000024120 11 1 0.000011599 0.000003241 -0.000024118 12 1 -0.000000734 0.000001699 -0.000002556 13 1 -0.000004330 0.000030028 0.000009331 14 1 -0.000004332 -0.000030028 0.000009340 15 16 0.000061434 0.000000008 0.000033294 16 8 -0.000319151 -0.000000006 -0.000166660 17 8 0.000329858 -0.000000018 -0.000188669 18 1 -0.000006666 0.000001993 0.000049686 19 1 -0.000006665 -0.000001981 0.000049686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329858 RMS 0.000091587 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 = 0.049816552 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 20.27327 # 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 -0.742467 -0.709663 -0.111525 2 6 0 -0.742453 0.709669 -0.111580 3 6 0 -1.945684 1.409083 -0.173856 4 6 0 -3.152937 0.697897 -0.233456 5 6 0 -3.152951 -0.697853 -0.233401 6 6 0 -1.945712 -1.409057 -0.173746 7 6 0 0.601716 -1.348681 -0.028562 8 6 0 0.601742 1.348667 -0.028668 9 1 0 -1.951085 2.497490 -0.173842 10 1 0 -4.095388 1.242504 -0.278965 11 1 0 -4.095412 -1.242444 -0.278867 12 1 0 -1.951135 -2.497465 -0.173646 13 1 0 0.659650 -2.072300 0.810886 14 1 0 0.659691 2.072350 0.810724 15 16 0 1.747111 -0.000011 0.162449 16 8 0 2.679118 -0.000064 -0.943960 17 8 0 2.265843 0.000036 1.512503 18 1 0 0.818548 -1.960946 -0.928637 19 1 0 0.818587 1.960857 -0.928790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419332 0.000000 3 C 2.437355 1.393134 0.000000 4 C 2.794004 2.413592 1.402426 0.000000 5 C 2.413592 2.794004 2.429036 1.395750 0.000000 6 C 1.393134 2.437355 2.818140 2.429036 1.402426 7 C 1.490656 2.459773 3.757075 4.281108 3.816158 8 C 2.459773 1.490656 2.552276 3.816158 4.281108 9 H 3.427896 2.158929 1.088421 2.164841 3.414417 10 H 3.883435 3.399132 2.158709 1.089440 2.157601 11 H 3.399132 3.883435 3.415106 2.157601 1.089440 12 H 2.158929 3.427896 3.906551 3.414417 2.164841 13 H 2.161840 3.249029 4.458420 4.827056 4.185161 14 H 3.249028 2.161840 2.863093 4.185161 4.827056 15 S 2.603203 2.603203 3.966785 4.965309 4.965309 16 O 3.592176 3.592176 4.895666 5.916489 5.916489 17 O 3.491571 3.491571 4.750387 5.735727 5.735727 18 H 2.161053 3.199451 4.423546 4.829640 4.225111 19 H 3.199451 2.161053 2.918146 4.225111 4.829640 6 7 8 9 10 6 C 0.000000 7 C 2.552276 0.000000 8 C 3.757075 2.697348 0.000000 9 H 3.906551 4.618542 2.803176 0.000000 10 H 3.415106 5.370262 4.704992 2.486780 0.000000 11 H 2.158709 4.704992 5.370262 4.312340 2.484947 12 H 1.088421 2.803176 4.618542 4.994954 4.312340 13 H 2.863093 1.109799 3.522956 5.354307 5.897973 14 H 4.458420 3.522956 1.109799 2.822458 4.948418 15 S 3.966785 1.779698 1.779698 4.475182 5.989447 16 O 4.895666 2.640516 2.640516 5.316920 6.919546 17 O 4.750387 2.638796 2.638796 5.183003 6.724458 18 H 2.918146 1.109963 3.436638 5.302663 5.901773 19 H 4.423547 3.436639 1.109963 2.920446 5.008538 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 4.948418 2.822458 0.000000 14 H 5.897972 5.354307 4.144650 0.000000 15 S 5.989447 4.475182 2.428461 2.428461 0.000000 16 O 6.919546 5.316920 3.384066 3.384066 1.446644 17 O 6.724458 5.183002 2.714167 2.714167 1.446282 18 H 5.008538 2.920446 1.750311 4.395235 2.428572 19 H 5.901773 5.302663 4.395235 1.750311 2.428572 16 17 18 19 16 O 0.000000 17 O 2.490986 0.000000 18 H 2.703149 3.449533 0.000000 19 H 2.703149 3.449533 3.921803 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5265704 0.6766292 0.6007653 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9968426478 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101507483545 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=5.80D-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 -0.000022759 -0.000011958 0.000093094 2 6 -0.000022761 0.000011968 0.000093096 3 6 -0.000007390 -0.000018727 -0.000025440 4 6 0.000014934 0.000008410 -0.000151180 5 6 0.000014934 -0.000008422 -0.000151192 6 6 -0.000007392 0.000018725 -0.000025448 7 6 -0.000010323 -0.000011135 0.000195773 8 6 -0.000010324 0.000011152 0.000195773 9 1 -0.000000544 -0.000001686 -0.000002222 10 1 0.000011787 -0.000003234 -0.000020771 11 1 0.000011786 0.000003232 -0.000020773 12 1 -0.000000545 0.000001686 -0.000002225 13 1 -0.000003786 0.000028672 0.000005132 14 1 -0.000003785 -0.000028670 0.000005128 15 16 0.000056256 -0.000000011 0.000029249 16 8 -0.000287028 0.000000001 -0.000133340 17 8 0.000279655 0.000000000 -0.000177080 18 1 -0.000006357 0.000004180 0.000046214 19 1 -0.000006358 -0.000004184 0.000046214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287028 RMS 0.000080046 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 = 0.057215192 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 20.51759 # 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 -0.743183 -0.709642 -0.105491 2 6 0 -0.743169 0.709649 -0.105547 3 6 0 -1.946016 1.409055 -0.175493 4 6 0 -3.152840 0.697903 -0.243213 5 6 0 -3.152854 -0.697859 -0.243159 6 6 0 -1.946044 -1.409030 -0.175383 7 6 0 0.600434 -1.348913 -0.016007 8 6 0 0.600461 1.348899 -0.016113 9 1 0 -1.951393 2.497464 -0.175562 10 1 0 -4.094954 1.242509 -0.295220 11 1 0 -4.094979 -1.242450 -0.295123 12 1 0 -1.951443 -2.497439 -0.175367 13 1 0 0.657206 -2.064737 0.830230 14 1 0 0.657248 2.064789 0.830068 15 16 0 1.747430 -0.000011 0.162983 16 8 0 2.667600 -0.000064 -0.953279 17 8 0 2.280549 0.000036 1.507466 18 1 0 0.817087 -1.969807 -0.910214 19 1 0 0.817126 1.969719 -0.910369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419291 0.000000 3 C 2.437332 1.393163 0.000000 4 C 2.794029 2.413629 1.402408 0.000000 5 C 2.413629 2.794029 2.429017 1.395762 0.000000 6 C 1.393163 2.437332 2.818085 2.429017 1.402408 7 C 1.490631 2.459870 3.757157 4.281138 3.816102 8 C 2.459870 1.490631 2.552168 3.816102 4.281138 9 H 3.427859 2.158933 1.088422 2.164826 3.414406 10 H 3.883459 3.399173 2.158705 1.089439 2.157612 11 H 3.399173 3.883459 3.415089 2.157612 1.089439 12 H 2.158933 3.427859 3.906498 3.414406 2.164826 13 H 2.161700 3.245604 4.455948 4.827102 4.187729 14 H 3.245604 2.161700 2.866726 4.187729 4.827102 15 S 2.603615 2.603615 3.967566 4.966360 4.966360 16 O 3.585482 3.585483 4.886309 5.904987 5.904987 17 O 3.499747 3.499746 4.762513 5.750966 5.750966 18 H 2.161026 3.203337 4.426202 4.829274 4.221758 19 H 3.203337 2.161026 2.913647 4.221758 4.829274 6 7 8 9 10 6 C 0.000000 7 C 2.552168 0.000000 8 C 3.757157 2.697812 0.000000 9 H 3.906498 4.618647 2.802960 0.000000 10 H 3.415089 5.370297 4.704906 2.486782 0.000000 11 H 2.158705 4.704906 5.370297 4.312332 2.484959 12 H 1.088422 2.802960 4.618647 4.994903 4.312332 13 H 2.866726 1.109840 3.517446 5.350709 5.898096 14 H 4.455948 3.517446 1.109840 2.829047 4.952357 15 S 3.967566 1.779656 1.779656 4.475857 5.990597 16 O 4.886309 2.640274 2.640274 5.308257 6.907182 17 O 4.762513 2.638829 2.638829 5.194137 6.740953 18 H 2.913647 1.109980 3.443858 5.306666 5.901299 19 H 4.426201 3.443858 1.109980 2.912585 5.003576 11 12 13 14 15 11 H 0.000000 12 H 2.486782 0.000000 13 H 4.952357 2.829047 0.000000 14 H 5.898096 5.350710 4.129526 0.000000 15 S 5.990597 4.475857 2.428353 2.428353 0.000000 16 O 6.907182 5.308257 3.389021 3.389021 1.446635 17 O 6.740953 5.194138 2.712412 2.712412 1.446323 18 H 5.003576 2.912585 1.750348 4.396828 2.428454 19 H 5.901299 5.306666 4.396828 1.750348 2.428454 16 17 18 19 16 O 0.000000 17 O 2.490999 0.000000 18 H 2.702988 3.444877 0.000000 19 H 2.702987 3.444877 3.939526 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5268061 0.6764029 0.6005456 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9836777327 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101545401351 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=1.33D-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 -0.000020639 -0.000012092 0.000078831 2 6 -0.000020637 0.000012095 0.000078829 3 6 -0.000005356 -0.000018578 -0.000021606 4 6 0.000016791 0.000008363 -0.000128029 5 6 0.000016790 -0.000008374 -0.000128016 6 6 -0.000005352 0.000018577 -0.000021596 7 6 -0.000007108 -0.000010015 0.000166619 8 6 -0.000007107 0.000010028 0.000166617 9 1 -0.000000386 -0.000001674 -0.000001886 10 1 0.000011907 -0.000003225 -0.000017468 11 1 0.000011909 0.000003224 -0.000017466 12 1 -0.000000384 0.000001674 -0.000001885 13 1 -0.000003247 0.000027256 0.000000971 14 1 -0.000003249 -0.000027259 0.000000981 15 16 0.000051862 0.000000015 0.000025364 16 8 -0.000254111 -0.000000005 -0.000100967 17 8 0.000230443 -0.000000021 -0.000164693 18 1 -0.000006063 0.000006334 0.000042700 19 1 -0.000006063 -0.000006322 0.000042701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254111 RMS 0.000068713 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 42 Maximum DWI gradient std dev = 0.066971554 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 20.76191 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001426 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 -0.697446 -0.732756 -0.667285 2 6 0 -0.697415 0.732681 -0.667330 3 6 0 -1.846336 1.414271 -0.077617 4 6 0 -2.895918 0.725229 0.426603 5 6 0 -2.895945 -0.725126 0.426663 6 6 0 -1.846394 -1.414251 -0.077505 7 6 0 0.429333 -1.421923 -1.023533 8 6 0 0.429422 1.421770 -1.023593 9 1 0 -1.828299 2.504150 -0.077979 10 1 0 -3.763494 1.231505 0.848679 11 1 0 -3.763540 -1.231334 0.848786 12 1 0 -1.828402 -2.504130 -0.077782 13 1 0 0.543881 -2.475914 -0.798296 14 1 0 0.543988 2.475783 -0.798448 15 16 0 1.775414 0.000021 0.359238 16 8 0 3.084248 -0.000010 -0.202050 17 8 0 1.376988 0.000056 1.724140 18 1 0 1.142295 -1.089317 -1.772410 19 1 0 1.142342 1.089117 -1.772498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465437 0.000000 3 C 2.505471 1.460256 0.000000 4 C 2.855800 2.455638 1.353011 0.000000 5 C 2.455642 2.855793 2.435774 1.450355 0.000000 6 C 1.460260 2.505467 2.828522 2.435775 1.353010 7 C 1.368026 2.457390 3.757317 4.215501 3.694059 8 C 2.457391 1.368038 2.464549 3.694066 4.215504 9 H 3.479033 2.182735 1.090028 2.135175 3.438423 10 H 3.944252 3.456580 2.137036 1.089565 2.181546 11 H 3.456586 3.944247 3.396045 2.181546 1.089567 12 H 2.182737 3.479030 3.918443 3.438424 2.135174 13 H 2.143981 3.442826 4.622343 4.855915 4.049467 14 H 3.442831 2.143986 2.712942 4.049462 4.855909 15 S 2.775923 2.775882 3.912547 4.727770 4.727788 16 O 3.880021 3.879987 5.130919 6.056695 6.056713 17 O 3.249493 3.249465 3.954258 4.524069 4.524079 18 H 2.175565 2.815211 4.251141 4.943218 4.612585 19 H 2.815233 2.175580 3.451166 4.612592 4.943233 6 7 8 9 10 6 C 0.000000 7 C 2.464541 0.000000 8 C 3.757318 2.843693 0.000000 9 H 3.918443 4.626557 2.676385 0.000000 10 H 3.396044 5.303363 4.595884 2.494654 0.000000 11 H 2.137036 4.595877 5.303366 4.307887 2.462839 12 H 1.090028 2.676375 4.626556 5.008280 4.307886 13 H 2.712947 1.083858 3.905867 5.563014 5.917006 14 H 4.622342 3.905883 1.083863 2.479441 4.776574 15 S 3.912596 2.397063 2.396933 4.410054 5.695227 16 O 5.130967 3.121737 3.121616 5.515372 7.036492 17 O 3.954287 3.235704 3.235612 4.448818 5.357933 18 H 3.451167 1.086167 2.715598 4.960699 6.026864 19 H 4.251164 2.715632 1.086173 3.701138 5.563998 11 12 13 14 15 11 H 0.000000 12 H 2.494654 0.000000 13 H 4.776581 2.479448 0.000000 14 H 5.917000 5.563014 4.951696 0.000000 15 S 5.695253 4.410130 2.997801 2.997673 0.000000 16 O 7.036519 5.515450 3.597092 3.596965 1.424110 17 O 5.357946 4.448865 3.631415 3.631330 1.421866 18 H 5.563997 3.701149 1.797123 3.743863 2.476170 19 H 6.026882 4.960727 3.743884 1.797120 2.476127 16 17 18 19 16 O 0.000000 17 O 2.573896 0.000000 18 H 2.724665 3.669833 0.000000 19 H 2.724610 3.669821 2.178434 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9899890 0.6992769 0.6531977 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4206830528 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.chk" B after Tr= 0.014236 -0.000002 -0.026968 Rot= 0.999997 -0.000003 -0.002403 0.000000 Ang= -0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.377028449179E-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=1.94D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=3.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.91D-04 Max=5.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.26D-05 Max=7.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.08D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=6.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.72D-08 Max=8.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.31D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.14D-09 Max=2.66D-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 -0.000173104 -0.000124513 -0.000138971 2 6 -0.000164392 0.000128155 -0.000142284 3 6 0.000015618 0.000135548 0.000075507 4 6 -0.000062459 -0.000031148 0.000116973 5 6 -0.000063443 0.000031047 0.000117378 6 6 0.000015911 -0.000135928 0.000074402 7 6 -0.001457889 -0.001538197 -0.002354030 8 6 -0.001467823 0.001539185 -0.002357660 9 1 -0.000014249 0.000010709 0.000025084 10 1 -0.000000877 -0.000009168 0.000013798 11 1 -0.000000292 0.000009465 0.000013580 12 1 -0.000014194 -0.000010599 0.000025242 13 1 -0.000260744 -0.000147494 -0.000377723 14 1 -0.000259889 0.000145383 -0.000376106 15 16 0.003900320 -0.000002589 0.004246297 16 8 0.000431800 0.000000292 -0.000402460 17 8 -0.000245843 0.000000668 0.000982962 18 1 -0.000088634 -0.000111876 0.000228157 19 1 -0.000089818 0.000111057 0.000229856 ------------------------------------------------------------------- Cartesian Forces: Max 0.004246297 RMS 0.000987277 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 = 0.000005263 at pt 17 Maximum DWI gradient std dev = 0.057730056 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.24426 # 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 -0.696135 -0.734902 -0.668861 2 6 0 -0.696103 0.734832 -0.668909 3 6 0 -1.847331 1.414810 -0.076592 4 6 0 -2.895738 0.726007 0.427053 5 6 0 -2.895766 -0.725904 0.427113 6 6 0 -1.847389 -1.414788 -0.076485 7 6 0 0.417851 -1.430215 -1.036565 8 6 0 0.417923 1.430071 -1.036643 9 1 0 -1.829158 2.504783 -0.076564 10 1 0 -3.763729 1.231159 0.849658 11 1 0 -3.763773 -1.230988 0.849765 12 1 0 -1.829258 -2.504762 -0.076369 13 1 0 0.527382 -2.486703 -0.821412 14 1 0 0.527499 2.486567 -0.821547 15 16 0 1.783914 0.000013 0.368510 16 8 0 3.086270 -0.000009 -0.203758 17 8 0 1.376020 0.000059 1.728629 18 1 0 1.147613 -1.088751 -1.764310 19 1 0 1.147647 1.088544 -1.764398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469734 0.000000 3 C 2.509442 1.462373 0.000000 4 C 2.858940 2.457561 1.351764 0.000000 5 C 2.457563 2.858938 2.436306 1.451910 0.000000 6 C 1.462375 2.509441 2.829598 2.436307 1.351764 7 C 1.363683 2.462415 3.761218 4.215607 3.690321 8 C 2.462417 1.363686 2.460346 3.690320 4.215607 9 H 3.482832 2.183441 1.090125 2.134308 3.439285 10 H 3.947332 3.458716 2.136410 1.089578 2.182200 11 H 3.458718 3.947330 3.395752 2.182200 1.089578 12 H 2.183442 3.482831 3.919614 3.439285 2.134308 13 H 2.142212 3.449414 4.627723 4.857769 4.046872 14 H 3.449414 2.142213 2.709878 4.046867 4.857763 15 S 2.786912 2.786876 3.922461 4.735994 4.736010 16 O 3.881105 3.881070 5.134034 6.058832 6.058851 17 O 3.252991 3.252964 3.956050 4.524270 4.524281 18 H 2.173619 2.815074 4.252751 4.944098 4.613339 19 H 2.815082 2.173620 3.453264 4.613335 4.944100 6 7 8 9 10 6 C 0.000000 7 C 2.460347 0.000000 8 C 3.761218 2.860286 0.000000 9 H 3.919614 4.631939 2.669481 0.000000 10 H 3.395752 5.303429 4.591721 2.494508 0.000000 11 H 2.136410 4.591722 5.303427 4.307761 2.462147 12 H 1.090125 2.669481 4.631939 5.009545 4.307761 13 H 2.709881 1.083723 3.924210 5.569830 5.918497 14 H 4.627719 3.924211 1.083723 2.471672 4.773218 15 S 3.922505 2.426091 2.425995 4.418851 5.702943 16 O 5.134081 3.139986 3.139889 5.518296 7.039030 17 O 3.956083 3.257310 3.257240 4.450340 5.357724 18 H 3.453272 1.085708 2.721472 4.962170 6.027942 19 H 4.252760 2.721486 1.085710 3.703496 5.565540 11 12 13 14 15 11 H 0.000000 12 H 2.494508 0.000000 13 H 4.773223 2.471673 0.000000 14 H 5.918489 5.569826 4.973270 0.000000 15 S 5.702964 4.418917 3.029611 3.029482 0.000000 16 O 7.039056 5.518372 3.621195 3.621054 1.422541 17 O 5.357737 4.450388 3.661541 3.661435 1.419965 18 H 5.565548 3.703511 1.796667 3.749165 2.477742 19 H 6.027945 4.962183 3.749179 1.796669 2.477707 16 17 18 19 16 O 0.000000 17 O 2.580518 0.000000 18 H 2.716445 3.665828 0.000000 19 H 2.716395 3.665814 2.177295 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9745809 0.6972463 0.6517173 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1123178884 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.chk" B after Tr= -0.000258 0.000000 -0.000269 Rot= 1.000000 0.000000 -0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.318417072469E-02 A.U. after 16 cycles NFock= 15 Conv=0.40D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-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=9.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.54D-03 Max=3.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.61D-04 Max=5.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.38D-05 Max=7.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.93D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.29D-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= 36 RMS=5.20D-08 Max=6.27D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.40D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.35D-09 Max=2.93D-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 0.000054417 -0.000358499 -0.000337404 2 6 0.000053974 0.000358828 -0.000337574 3 6 -0.000141683 0.000160065 0.000195929 4 6 -0.000024105 0.000084254 0.000163526 5 6 -0.000023979 -0.000084368 0.000163266 6 6 -0.000141499 -0.000159877 0.000195511 7 6 -0.002753498 -0.002281561 -0.003669375 8 6 -0.002754456 0.002282215 -0.003671369 9 1 -0.000020848 0.000013896 0.000035791 10 1 -0.000002445 -0.000010720 0.000024686 11 1 -0.000002436 0.000010688 0.000024648 12 1 -0.000020825 -0.000013878 0.000035714 13 1 -0.000407248 -0.000216881 -0.000586187 14 1 -0.000407366 0.000217194 -0.000586384 15 16 0.006237818 -0.000001975 0.006818701 16 8 0.000711109 0.000000086 -0.000608252 17 8 -0.000336092 0.000000436 0.001650169 18 1 -0.000010350 -0.000081359 0.000244310 19 1 -0.000010488 0.000081456 0.000244295 ------------------------------------------------------------------- Cartesian Forces: Max 0.006818701 RMS 0.001587351 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 = 0.000003105 at pt 14 Maximum DWI gradient std dev = 0.030442490 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 0.48849 # 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 -0.695166 -0.736722 -0.670363 2 6 0 -0.695135 0.736653 -0.670412 3 6 0 -1.848252 1.415257 -0.075705 4 6 0 -2.895636 0.726634 0.427588 5 6 0 -2.895664 -0.726532 0.427647 6 6 0 -1.848309 -1.415235 -0.075598 7 6 0 0.406696 -1.438124 -1.049771 8 6 0 0.406764 1.437983 -1.049854 9 1 0 -1.829958 2.505308 -0.075105 10 1 0 -3.763866 1.230843 0.850840 11 1 0 -3.763909 -1.230673 0.850945 12 1 0 -1.830058 -2.505287 -0.074913 13 1 0 0.509965 -2.497338 -0.845949 14 1 0 0.510078 2.497204 -0.846091 15 16 0 1.792488 0.000011 0.377920 16 8 0 3.088289 -0.000009 -0.205395 17 8 0 1.375178 0.000060 1.733316 18 1 0 1.151677 -1.089032 -1.757628 19 1 0 1.151710 1.088826 -1.757719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473375 0.000000 3 C 2.512815 1.464192 0.000000 4 C 2.861639 2.459250 1.350748 0.000000 5 C 2.459252 2.861637 2.436739 1.453166 0.000000 6 C 1.464194 2.512814 2.830493 2.436739 1.350748 7 C 1.360153 2.467306 3.765021 4.215942 3.687100 8 C 2.467307 1.360155 2.456538 3.687099 4.215941 9 H 3.486093 2.184115 1.090205 2.133554 3.439953 10 H 3.949973 3.460569 2.135900 1.089583 2.182701 11 H 3.460571 3.949971 3.395493 2.182700 1.089583 12 H 2.184116 3.486093 3.920587 3.439953 2.133554 13 H 2.140780 3.455687 4.632803 4.859425 4.044268 14 H 3.455687 2.140781 2.706626 4.044264 4.859420 15 S 2.798231 2.798197 3.932389 4.744360 4.744376 16 O 3.882457 3.882423 5.137045 6.061026 6.061045 17 O 3.256815 3.256789 3.958009 4.524675 4.524687 18 H 2.171888 2.815294 4.254399 4.944953 4.613871 19 H 2.815302 2.171889 3.454780 4.613867 4.944956 6 7 8 9 10 6 C 0.000000 7 C 2.456539 0.000000 8 C 3.765021 2.876106 0.000000 9 H 3.920587 4.637160 2.663128 0.000000 10 H 3.395493 5.303705 4.587995 2.494321 0.000000 11 H 2.135900 4.587996 5.303704 4.307585 2.461515 12 H 1.090205 2.663129 4.637161 5.010595 4.307586 13 H 2.706629 1.083578 3.941950 5.576371 5.919802 14 H 4.632800 3.941951 1.083579 2.463789 4.769680 15 S 3.932430 2.454985 2.454899 4.427625 5.710662 16 O 5.137092 3.157860 3.157769 5.521118 7.041495 17 O 3.958042 3.279009 3.278945 4.451916 5.357551 18 H 3.454787 1.085322 2.727938 4.963902 6.028971 19 H 4.254406 2.727950 1.085324 3.705126 5.566654 11 12 13 14 15 11 H 0.000000 12 H 2.494321 0.000000 13 H 4.769685 2.463791 0.000000 14 H 5.919795 5.576367 4.994542 0.000000 15 S 5.710682 4.427687 3.062592 3.062474 0.000000 16 O 7.041520 5.521193 3.646191 3.646057 1.421040 17 O 5.357564 4.451965 3.692993 3.692894 1.418185 18 H 5.566660 3.705139 1.796184 3.755482 2.481375 19 H 6.028974 4.963913 3.755494 1.796186 2.481344 16 17 18 19 16 O 0.000000 17 O 2.587151 0.000000 18 H 2.710326 3.663710 0.000000 19 H 2.710278 3.663697 2.177859 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9593546 0.6951380 0.6502455 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.8003329822 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.chk" B after Tr= -0.000300 0.000000 -0.000326 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.238418539755E-02 A.U. after 15 cycles NFock= 14 Conv=0.88D-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=2.08D-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=4.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.88D-06 Max=5.71D-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=3.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=6.31D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.48D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.45D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081100 -0.000411355 -0.000429191 2 6 0.000080893 0.000411741 -0.000429448 3 6 -0.000208332 0.000147417 0.000221190 4 6 -0.000027902 0.000103729 0.000216205 5 6 -0.000027833 -0.000103848 0.000215943 6 6 -0.000208139 -0.000147266 0.000220823 7 6 -0.003399929 -0.002600707 -0.004496635 8 6 -0.003400963 0.002601362 -0.004498420 9 1 -0.000022969 0.000012964 0.000043099 10 1 -0.000000801 -0.000010527 0.000036410 11 1 -0.000000797 0.000010497 0.000036362 12 1 -0.000022947 -0.000012949 0.000043035 13 1 -0.000514304 -0.000252965 -0.000738779 14 1 -0.000514401 0.000253010 -0.000738975 15 16 0.007662819 -0.000001553 0.008433531 16 8 0.000875589 0.000000037 -0.000698455 17 8 -0.000335734 0.000000381 0.002127058 18 1 -0.000007657 -0.000089846 0.000218137 19 1 -0.000007693 0.000089877 0.000218109 ------------------------------------------------------------------- Cartesian Forces: Max 0.008433531 RMS 0.001945667 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 = 0.000002229 at pt 67 Maximum DWI gradient std dev = 0.016408510 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 0.73276 # 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 -0.694533 -0.738225 -0.671819 2 6 0 -0.694502 0.738157 -0.671869 3 6 0 -1.849117 1.415594 -0.074956 4 6 0 -2.895614 0.727123 0.428218 5 6 0 -2.895641 -0.727021 0.428276 6 6 0 -1.849173 -1.415571 -0.074851 7 6 0 0.395855 -1.445524 -1.063183 8 6 0 0.395920 1.445384 -1.063271 9 1 0 -1.830698 2.505706 -0.073631 10 1 0 -3.763898 1.230573 0.852252 11 1 0 -3.763942 -1.230404 0.852356 12 1 0 -1.830797 -2.505684 -0.073441 13 1 0 0.491769 -2.507605 -0.871784 14 1 0 0.491879 2.507473 -0.871933 15 16 0 1.801127 0.000010 0.387475 16 8 0 3.090308 -0.000009 -0.206915 17 8 0 1.374528 0.000061 1.738252 18 1 0 1.154330 -1.090044 -1.752681 19 1 0 1.154363 1.089838 -1.752773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476382 0.000000 3 C 2.515601 1.465729 0.000000 4 C 2.863929 2.460733 1.349938 0.000000 5 C 2.460734 2.863927 2.437058 1.454144 0.000000 6 C 1.465730 2.515600 2.831165 2.437059 1.349938 7 C 1.357344 2.471935 3.768618 4.216449 3.684378 8 C 2.471937 1.357346 2.453130 3.684377 4.216448 9 H 3.488810 2.184734 1.090269 2.132899 3.440427 10 H 3.952210 3.462169 2.135494 1.089580 2.183071 11 H 3.462170 3.952208 3.395256 2.183071 1.089580 12 H 2.184735 3.488809 3.921321 3.440428 2.132899 13 H 2.139627 3.461528 4.637474 4.860847 4.041681 14 H 3.461528 2.139628 2.703264 4.041676 4.860842 15 S 2.809878 2.809846 3.942335 4.752865 4.752880 16 O 3.884085 3.884052 5.139967 6.063281 6.063299 17 O 3.261062 3.261036 3.960220 4.525364 4.525376 18 H 2.170330 2.815786 4.256016 4.945752 4.614177 19 H 2.815793 2.170331 3.455731 4.614174 4.945754 6 7 8 9 10 6 C 0.000000 7 C 2.453131 0.000000 8 C 3.768619 2.890908 0.000000 9 H 3.921321 4.642087 2.657348 0.000000 10 H 3.395257 5.304143 4.584699 2.494091 0.000000 11 H 2.135494 4.584700 5.304142 4.307366 2.460977 12 H 1.090269 2.657350 4.642087 5.011391 4.307367 13 H 2.703267 1.083444 3.958785 5.582490 5.920893 14 H 4.637472 3.958785 1.083444 2.455943 4.766018 15 S 3.942374 2.483700 2.483622 4.436360 5.718375 16 O 5.140013 3.175340 3.175253 5.523828 7.043884 17 O 3.960253 3.300841 3.300782 4.453612 5.357479 18 H 3.455737 1.084923 2.734752 4.965785 6.029918 19 H 4.256023 2.734763 1.084925 3.706048 5.567338 11 12 13 14 15 11 H 0.000000 12 H 2.494091 0.000000 13 H 4.766023 2.455945 0.000000 14 H 5.920887 5.582487 5.015078 0.000000 15 S 5.718393 4.436420 3.096496 3.096387 0.000000 16 O 7.043910 5.523903 3.671852 3.671723 1.419608 17 O 5.357493 4.453661 3.725579 3.725487 1.416539 18 H 5.567344 3.706059 1.795674 3.762537 2.487334 19 H 6.029920 4.965795 3.762548 1.795676 2.487306 16 17 18 19 16 O 0.000000 17 O 2.593756 0.000000 18 H 2.706581 3.663800 0.000000 19 H 2.706534 3.663788 2.179882 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9443409 0.6929429 0.6487903 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4855889788 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.chk" B after Tr= -0.000342 0.000000 -0.000386 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.146641155118E-02 A.U. after 14 cycles NFock= 13 Conv=0.65D-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=2.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=4.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-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=6.96D-06 Max=6.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.28D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.04D-08 Max=7.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.47D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.12D-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 0.000049049 -0.000396832 -0.000487115 2 6 0.000048864 0.000397176 -0.000487369 3 6 -0.000241506 0.000114118 0.000211613 4 6 -0.000040129 0.000096479 0.000263715 5 6 -0.000040081 -0.000096597 0.000263455 6 6 -0.000241325 -0.000113986 0.000211297 7 6 -0.003695686 -0.002621569 -0.004946406 8 6 -0.003696562 0.002622064 -0.004948035 9 1 -0.000022661 0.000010074 0.000046235 10 1 0.000001721 -0.000009282 0.000046600 11 1 0.000001720 0.000009254 0.000046549 12 1 -0.000022640 -0.000010060 0.000046178 13 1 -0.000577011 -0.000255197 -0.000831782 14 1 -0.000577097 0.000255232 -0.000831970 15 16 0.008395929 -0.000001241 0.009316116 16 8 0.000956006 0.000000006 -0.000693086 17 8 -0.000256823 0.000000340 0.002440573 18 1 -0.000020870 -0.000096703 0.000166729 19 1 -0.000020898 0.000096722 0.000166704 ------------------------------------------------------------------- Cartesian Forces: Max 0.009316116 RMS 0.002128223 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 = 0.000001579 at pt 45 Maximum DWI gradient std dev = 0.011109718 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 0.97704 # 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 -0.694203 -0.739462 -0.673294 2 6 0 -0.694173 0.739394 -0.673344 3 6 0 -1.849948 1.415823 -0.074325 4 6 0 -2.895655 0.727504 0.428950 5 6 0 -2.895682 -0.727402 0.429007 6 6 0 -1.850004 -1.415800 -0.074220 7 6 0 0.385263 -1.452339 -1.076804 8 6 0 0.385326 1.452201 -1.076896 9 1 0 -1.831381 2.505984 -0.072169 10 1 0 -3.763832 1.230351 0.853894 11 1 0 -3.763876 -1.230183 0.853995 12 1 0 -1.831479 -2.505961 -0.071981 13 1 0 0.473064 -2.517290 -0.898628 14 1 0 0.473171 2.517159 -0.898783 15 16 0 1.809806 0.000009 0.397161 16 8 0 3.092323 -0.000009 -0.208274 17 8 0 1.374133 0.000062 1.743438 18 1 0 1.155721 -1.091494 -1.749405 19 1 0 1.155754 1.091288 -1.749498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478856 0.000000 3 C 2.517888 1.467036 0.000000 4 C 2.865889 2.462055 1.349286 0.000000 5 C 2.462057 2.865888 2.437277 1.454907 0.000000 6 C 1.467037 2.517887 2.831622 2.437277 1.349286 7 C 1.355087 2.476218 3.771934 4.217041 3.682065 8 C 2.476219 1.355089 2.450086 3.682064 4.217040 9 H 3.491051 2.185290 1.090321 2.132320 3.440741 10 H 3.954123 3.463568 2.135168 1.089570 2.183349 11 H 3.463569 3.954121 3.395032 2.183348 1.089571 12 H 2.185290 3.491051 3.921828 3.440742 2.132320 13 H 2.138681 3.466869 4.641684 4.862038 4.039153 14 H 3.466870 2.138682 2.699918 4.039149 4.862034 15 S 2.821834 2.821804 3.952294 4.761472 4.761487 16 O 3.885977 3.885944 5.142817 6.065576 6.065595 17 O 3.265808 3.265783 3.962744 4.526383 4.526395 18 H 2.168908 2.816410 4.257532 4.946477 4.614316 19 H 2.816416 2.168909 3.456265 4.614313 4.946479 6 7 8 9 10 6 C 0.000000 7 C 2.450087 0.000000 8 C 3.771934 2.904540 0.000000 9 H 3.921828 4.646625 2.652117 0.000000 10 H 3.395033 5.304660 4.581777 2.493832 0.000000 11 H 2.135168 4.581778 5.304659 4.307117 2.460534 12 H 1.090321 2.652119 4.646625 5.011945 4.307118 13 H 2.699920 1.083317 3.974460 5.588092 5.921776 14 H 4.641682 3.974460 1.083317 2.448341 4.762347 15 S 3.952331 2.512212 2.512140 4.445045 5.726062 16 O 5.142863 3.192457 3.192374 5.526426 7.046195 17 O 3.962778 3.322815 3.322760 4.455491 5.357573 18 H 3.456270 1.084531 2.741562 4.967670 6.030766 19 H 4.257537 2.741571 1.084532 3.706449 5.567703 11 12 13 14 15 11 H 0.000000 12 H 2.493832 0.000000 13 H 4.762351 2.448344 0.000000 14 H 5.921771 5.588090 5.034448 0.000000 15 S 5.726080 4.445102 3.130933 3.130831 0.000000 16 O 7.046220 5.526500 3.697812 3.697687 1.418239 17 O 5.357588 4.455541 3.758922 3.758835 1.415017 18 H 5.567707 3.706458 1.795198 3.769855 2.495386 19 H 6.030768 4.967678 3.769865 1.795199 2.495360 16 17 18 19 16 O 0.000000 17 O 2.600261 0.000000 18 H 2.704969 3.665945 0.000000 19 H 2.704922 3.665934 2.182782 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9295751 0.6906637 0.6473579 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1698552936 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.chk" B after Tr= -0.000376 0.000000 -0.000440 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.497507286468E-03 A.U. after 13 cycles NFock= 12 Conv=0.74D-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=2.97D-04 Max=3.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.65D-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=6.70D-06 Max=6.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.00D-07 Max=2.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.26D-08 Max=6.98D-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=2.69D-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 -0.000016508 -0.000349959 -0.000532877 2 6 -0.000016675 0.000350275 -0.000533119 3 6 -0.000255264 0.000074870 0.000185899 4 6 -0.000053379 0.000078831 0.000305761 5 6 -0.000053351 -0.000078943 0.000305512 6 6 -0.000255108 -0.000074758 0.000185625 7 6 -0.003761684 -0.002452494 -0.005134576 8 6 -0.003762434 0.002452858 -0.005136034 9 1 -0.000021168 0.000006582 0.000046285 10 1 0.000004491 -0.000007591 0.000055031 11 1 0.000004488 0.000007567 0.000054980 12 1 -0.000021148 -0.000006571 0.000046234 13 1 -0.000601868 -0.000234744 -0.000875441 14 1 -0.000601946 0.000234760 -0.000875619 15 16 0.008637576 -0.000001006 0.009674920 16 8 0.000979494 -0.000000006 -0.000619203 17 8 -0.000120929 0.000000314 0.002631400 18 1 -0.000042282 -0.000097655 0.000107623 19 1 -0.000042307 0.000097670 0.000107599 ------------------------------------------------------------------- Cartesian Forces: Max 0.009674920 RMS 0.002189401 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 = 0.000001113 at pt 45 Maximum DWI gradient std dev = 0.008593043 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 1.22133 # 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 -0.694171 -0.740474 -0.674851 2 6 0 -0.694142 0.740407 -0.674902 3 6 0 -1.850763 1.415954 -0.073795 4 6 0 -2.895746 0.727801 0.429793 5 6 0 -2.895773 -0.727699 0.429850 6 6 0 -1.850819 -1.415931 -0.073690 7 6 0 0.374876 -1.458508 -1.090642 8 6 0 0.374937 1.458370 -1.090738 9 1 0 -1.832014 2.506153 -0.070738 10 1 0 -3.763671 1.230176 0.855772 11 1 0 -3.763714 -1.230009 0.855872 12 1 0 -1.832111 -2.506130 -0.070551 13 1 0 0.454126 -2.526212 -0.926204 14 1 0 0.454232 2.526082 -0.926364 15 16 0 1.818501 0.000008 0.406966 16 8 0 3.094335 -0.000009 -0.209428 17 8 0 1.374057 0.000062 1.748887 18 1 0 1.155953 -1.093114 -1.747750 19 1 0 1.155985 1.092908 -1.747844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480881 0.000000 3 C 2.519753 1.468151 0.000000 4 C 2.867578 2.463244 1.348757 0.000000 5 C 2.463245 2.867576 2.437407 1.455500 0.000000 6 C 1.468152 2.519752 2.831886 2.437408 1.348757 7 C 1.353262 2.480094 3.774915 4.217658 3.680098 8 C 2.480095 1.353263 2.447389 3.680097 4.217657 9 H 3.492882 2.185778 1.090364 2.131805 3.440926 10 H 3.955767 3.464801 2.134906 1.089556 2.183560 11 H 3.464802 3.955766 3.394817 2.183559 1.089556 12 H 2.185779 3.492881 3.922130 3.440926 2.131805 13 H 2.137902 3.471667 4.645405 4.863021 4.036750 14 H 3.471667 2.137903 2.696712 4.036747 4.863017 15 S 2.834107 2.834079 3.962263 4.770149 4.770163 16 O 3.888148 3.888115 5.145614 6.067898 6.067916 17 O 3.271157 3.271132 3.965650 4.527784 4.527796 18 H 2.167585 2.817029 4.258860 4.947089 4.614320 19 H 2.817034 2.167586 3.456491 4.614318 4.947090 6 7 8 9 10 6 C 0.000000 7 C 2.447390 0.000000 8 C 3.774915 2.916878 0.000000 9 H 3.922130 4.650710 2.647429 0.000000 10 H 3.394818 5.305197 4.579197 2.493559 0.000000 11 H 2.134906 4.579199 5.305196 4.306853 2.460185 12 H 1.090364 2.647431 4.650711 5.012283 4.306853 13 H 2.696715 1.083196 3.988764 5.593117 5.922474 14 H 4.645404 3.988764 1.083196 2.441191 4.758790 15 S 3.962300 2.540502 2.540436 4.453675 5.733706 16 O 5.145659 3.209240 3.209160 5.528924 7.048422 17 O 3.965683 3.344953 3.344903 4.457624 5.357899 18 H 3.456495 1.084151 2.748040 4.969410 6.031476 19 H 4.258865 2.748048 1.084152 3.706491 5.567824 11 12 13 14 15 11 H 0.000000 12 H 2.493559 0.000000 13 H 4.758794 2.441194 0.000000 14 H 5.922470 5.593115 5.052293 0.000000 15 S 5.733723 4.453731 3.165540 3.165446 0.000000 16 O 7.048448 5.528997 3.723731 3.723611 1.416932 17 O 5.357914 4.457675 3.792683 3.792601 1.413606 18 H 5.567828 3.706499 1.794789 3.776991 2.505332 19 H 6.031478 4.969417 3.777000 1.794790 2.505307 16 17 18 19 16 O 0.000000 17 O 2.606598 0.000000 18 H 2.705299 3.670023 0.000000 19 H 2.705253 3.670013 2.186023 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9150735 0.6883003 0.6459520 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8542413533 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.477022016810E-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=6.09D-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=3.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.01D-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=2.72D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.23D-08 Max=6.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.24D-08 Max=9.68D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098913 -0.000293376 -0.000579061 2 6 -0.000099059 0.000293651 -0.000579292 3 6 -0.000259193 0.000038718 0.000154608 4 6 -0.000063111 0.000059820 0.000342393 5 6 -0.000063099 -0.000059921 0.000342156 6 6 -0.000259052 -0.000038621 0.000154368 7 6 -0.003681662 -0.002170223 -0.005139101 8 6 -0.003682309 0.002170482 -0.005140385 9 1 -0.000019207 0.000003322 0.000044256 10 1 0.000007247 -0.000005844 0.000061885 11 1 0.000007241 0.000005823 0.000061836 12 1 -0.000019189 -0.000003311 0.000044209 13 1 -0.000596321 -0.000200575 -0.000879538 14 1 -0.000596394 0.000200580 -0.000879702 15 16 0.008533582 -0.000000817 0.009661844 16 8 0.000966037 -0.000000010 -0.000498943 17 8 0.000053469 0.000000293 0.002730702 18 1 -0.000065023 -0.000090720 0.000048893 19 1 -0.000065044 0.000090731 0.000048870 ------------------------------------------------------------------- Cartesian Forces: Max 0.009661844 RMS 0.002167796 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= -0.0001859657 Current lowest Hessian eigenvalue = 0.0000548954 Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000780 at pt 45 Maximum DWI gradient std dev = 0.007311732 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 1.46561 # 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 -0.694450 -0.741298 -0.676561 2 6 0 -0.694421 0.741232 -0.676612 3 6 0 -1.851579 1.416005 -0.073353 4 6 0 -2.895872 0.728032 0.430760 5 6 0 -2.895899 -0.727931 0.430816 6 6 0 -1.851634 -1.415982 -0.073249 7 6 0 0.364663 -1.463976 -1.104706 8 6 0 0.364722 1.463840 -1.104805 9 1 0 -1.832606 2.506232 -0.069349 10 1 0 -3.763410 1.230044 0.857907 11 1 0 -3.763454 -1.229877 0.858006 12 1 0 -1.832703 -2.506209 -0.069163 13 1 0 0.435231 -2.534227 -0.954244 14 1 0 0.435335 2.534097 -0.954409 15 16 0 1.827188 0.000007 0.416879 16 8 0 3.096348 -0.000009 -0.210331 17 8 0 1.374367 0.000063 1.754613 18 1 0 1.155104 -1.094654 -1.747671 19 1 0 1.155136 1.094448 -1.747765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482531 0.000000 3 C 2.521263 1.469100 0.000000 4 C 2.869033 2.464312 1.348327 0.000000 5 C 2.464313 2.869032 2.437469 1.455963 0.000000 6 C 1.469101 2.521262 2.831987 2.437469 1.348327 7 C 1.351774 2.483519 3.777527 4.218251 3.678431 8 C 2.483520 1.351775 2.445030 3.678430 4.218251 9 H 3.494361 2.186197 1.090399 2.131347 3.441012 10 H 3.957183 3.465888 2.134696 1.089538 2.183723 11 H 3.465889 3.957182 3.394612 2.183723 1.089538 12 H 2.186198 3.494360 3.922262 3.441013 2.131347 13 H 2.137260 3.475892 4.648635 4.863828 4.034541 14 H 3.475892 2.137261 2.693764 4.034539 4.863825 15 S 2.846718 2.846691 3.972242 4.778861 4.778875 16 O 3.890634 3.890602 5.148382 6.070234 6.070252 17 O 3.277229 3.277205 3.969015 4.529621 4.529634 18 H 2.166331 2.817514 4.259917 4.947540 4.614208 19 H 2.817519 2.166331 3.456500 4.614207 4.947542 6 7 8 9 10 6 C 0.000000 7 C 2.445031 0.000000 8 C 3.777528 2.927816 0.000000 9 H 3.922262 4.654300 2.643293 0.000000 10 H 3.394612 5.305712 4.576939 2.493284 0.000000 11 H 2.134696 4.576941 5.305711 4.306585 2.459921 12 H 1.090399 2.643295 4.654301 5.012441 4.306585 13 H 2.693766 1.083076 4.001522 5.597530 5.923024 14 H 4.648633 4.001521 1.083077 2.434679 4.755471 15 S 3.972277 2.568550 2.568489 4.462250 5.741279 16 O 5.148427 3.225711 3.225634 5.531338 7.050563 17 O 3.969048 3.367286 3.367239 4.460089 5.358515 18 H 3.456503 1.083790 2.753883 4.970871 6.032001 19 H 4.259922 2.753890 1.083791 3.706321 5.567766 11 12 13 14 15 11 H 0.000000 12 H 2.493284 0.000000 13 H 4.755474 2.434682 0.000000 14 H 5.923021 5.597529 5.068324 0.000000 15 S 5.741297 4.462304 3.199979 3.199891 0.000000 16 O 7.050589 5.531411 3.749295 3.749178 1.415683 17 O 5.358531 4.460141 3.826553 3.826476 1.412296 18 H 5.567769 3.706328 1.794467 3.783539 2.516993 19 H 6.032003 4.970877 3.783546 1.794468 2.516971 16 17 18 19 16 O 0.000000 17 O 2.612705 0.000000 18 H 2.707414 3.675932 0.000000 19 H 2.707368 3.675921 2.189102 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9008403 0.6858512 0.6445744 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5394035528 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.chk" B after Tr= -0.000421 0.000000 -0.000527 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.142660529059E-02 A.U. after 13 cycles NFock= 12 Conv=0.50D-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=8.25D-05 Max=7.55D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.64D-05 Max=2.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=6.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-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=9.15D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-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 -0.000189623 -0.000238194 -0.000630829 2 6 -0.000189760 0.000238439 -0.000631040 3 6 -0.000258621 0.000010538 0.000122277 4 6 -0.000067276 0.000043123 0.000374170 5 6 -0.000067277 -0.000043210 0.000373949 6 6 -0.000258503 -0.000010458 0.000122076 7 6 -0.003509261 -0.001829606 -0.005014948 8 6 -0.003509816 0.001829775 -0.005016061 9 1 -0.000017177 0.000000731 0.000040948 10 1 0.000009948 -0.000004283 0.000067550 11 1 0.000009942 0.000004265 0.000067502 12 1 -0.000017164 -0.000000724 0.000040906 13 1 -0.000567836 -0.000159987 -0.000853484 14 1 -0.000567904 0.000159978 -0.000853634 15 16 0.008190991 -0.000000670 0.009388099 16 8 0.000930284 -0.000000006 -0.000350225 17 8 0.000250578 0.000000278 0.002762973 18 1 -0.000085752 -0.000076673 -0.000005105 19 1 -0.000085772 0.000076683 -0.000005124 ------------------------------------------------------------------- Cartesian Forces: Max 0.009388099 RMS 0.002090852 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 = 0.000000540 at pt 45 Maximum DWI gradient std dev = 0.006534724 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.70990 # 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 -0.695065 -0.741965 -0.678497 2 6 0 -0.695037 0.741900 -0.678549 3 6 0 -1.852412 1.415995 -0.072993 4 6 0 -2.896018 0.728213 0.431867 5 6 0 -2.896045 -0.728112 0.431922 6 6 0 -1.852467 -1.415972 -0.072890 7 6 0 0.354607 -1.468700 -1.118994 8 6 0 0.354665 1.468564 -1.119097 9 1 0 -1.833167 2.506241 -0.068013 10 1 0 -3.763040 1.229948 0.860332 11 1 0 -3.763084 -1.229782 0.860428 12 1 0 -1.833263 -2.506218 -0.067829 13 1 0 0.416644 -2.541225 -0.982488 14 1 0 0.416745 2.541095 -0.982658 15 16 0 1.835841 0.000006 0.426885 16 8 0 3.098368 -0.000009 -0.210939 17 8 0 1.375136 0.000063 1.760638 18 1 0 1.153236 -1.095888 -1.749133 19 1 0 1.153268 1.095682 -1.749228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483865 0.000000 3 C 2.522475 1.469905 0.000000 4 C 2.870283 2.465265 1.347978 0.000000 5 C 2.465266 2.870282 2.437479 1.456324 0.000000 6 C 1.469905 2.522474 2.831967 2.437480 1.347978 7 C 1.350553 2.486463 3.779751 4.218787 3.677031 8 C 2.486464 1.350554 2.443007 3.677030 4.218786 9 H 3.495541 2.186549 1.090427 2.130943 3.441029 10 H 3.958396 3.466841 2.134528 1.089516 2.183852 11 H 3.466842 3.958395 3.394419 2.183852 1.089516 12 H 2.186549 3.495541 3.922263 3.441029 2.130943 13 H 2.136737 3.479529 4.651386 4.864499 4.032598 14 H 3.479530 2.136737 2.691173 4.032596 4.864497 15 S 2.859699 2.859673 3.982224 4.787567 4.787581 16 O 3.893488 3.893457 5.151147 6.072576 6.072594 17 O 3.284162 3.284139 3.972925 4.531953 4.531966 18 H 2.165119 2.817752 4.260625 4.947784 4.613994 19 H 2.817756 2.165120 3.456367 4.613993 4.947785 6 7 8 9 10 6 C 0.000000 7 C 2.443008 0.000000 8 C 3.779752 2.937264 0.000000 9 H 3.922263 4.657368 2.639727 0.000000 10 H 3.394419 5.306171 4.574993 2.493022 0.000000 11 H 2.134528 4.574995 5.306170 4.306326 2.459729 12 H 1.090427 2.639729 4.657369 5.012459 4.306327 13 H 2.691176 1.082956 4.012594 5.601324 5.923469 14 H 4.651385 4.012594 1.082956 2.428970 4.752507 15 S 3.982258 2.596323 2.596267 4.470766 5.748747 16 O 5.151191 3.241889 3.241815 5.533692 7.052611 17 O 3.972959 3.389842 3.389798 4.462970 5.359479 18 H 3.456370 1.083453 2.758818 4.971932 6.032295 19 H 4.260629 2.758824 1.083454 3.706070 5.567577 11 12 13 14 15 11 H 0.000000 12 H 2.493022 0.000000 13 H 4.752510 2.428973 0.000000 14 H 5.923466 5.601323 5.082321 0.000000 15 S 5.748765 4.470820 3.233931 3.233849 0.000000 16 O 7.052637 5.533765 3.774217 3.774104 1.414494 17 O 5.359496 4.463022 3.860259 3.860186 1.411080 18 H 5.567579 3.706075 1.794244 3.789136 2.530215 19 H 6.032297 4.971937 3.789143 1.794245 2.530193 16 17 18 19 16 O 0.000000 17 O 2.618520 0.000000 18 H 2.711186 3.683591 0.000000 19 H 2.711141 3.683581 2.191571 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8868722 0.6833147 0.6432256 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.2256684466 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.233143166366E-02 A.U. after 13 cycles NFock= 12 Conv=0.35D-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=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.60D-05 Max=2.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.63D-06 Max=6.51D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.61D-07 Max=8.88D-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= 6 RMS=1.08D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=1.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000283086 -0.000189280 -0.000688750 2 6 -0.000283208 0.000189486 -0.000688941 3 6 -0.000256598 -0.000007885 0.000090188 4 6 -0.000065144 0.000029929 0.000401822 5 6 -0.000065154 -0.000030001 0.000401618 6 6 -0.000256498 0.000007952 0.000090014 7 6 -0.003280443 -0.001470096 -0.004801542 8 6 -0.003280923 0.001470193 -0.004802492 9 1 -0.000015350 -0.000001034 0.000036860 10 1 0.000012668 -0.000003044 0.000072411 11 1 0.000012660 0.000003030 0.000072367 12 1 -0.000015339 0.000001041 0.000036824 13 1 -0.000523410 -0.000118502 -0.000805749 14 1 -0.000523472 0.000118487 -0.000805880 15 16 0.007689102 -0.000000547 0.008935826 16 8 0.000882709 0.000000000 -0.000187306 17 8 0.000457173 0.000000265 0.002747012 18 1 -0.000102835 -0.000057452 -0.000052133 19 1 -0.000102853 0.000057458 -0.000052150 ------------------------------------------------------------------- Cartesian Forces: Max 0.008935826 RMS 0.001978356 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 = 0.000000367 at pt 45 Maximum DWI gradient std dev = 0.006032522 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 1.95418 # 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 -0.696051 -0.742501 -0.680734 2 6 0 -0.696023 0.742435 -0.680786 3 6 0 -1.853279 1.415946 -0.072718 4 6 0 -2.896167 0.728355 0.433132 5 6 0 -2.896194 -0.728254 0.433187 6 6 0 -1.853334 -1.415922 -0.072615 7 6 0 0.344704 -1.472644 -1.133498 8 6 0 0.344761 1.472508 -1.133603 9 1 0 -1.833711 2.506202 -0.066743 10 1 0 -3.762541 1.229880 0.863091 11 1 0 -3.762586 -1.229714 0.863186 12 1 0 -1.833807 -2.506178 -0.066560 13 1 0 0.398612 -2.547136 -1.010684 14 1 0 0.398712 2.547006 -1.010859 15 16 0 1.844425 0.000006 0.436964 16 8 0 3.100406 -0.000009 -0.211203 17 8 0 1.376439 0.000064 1.766986 18 1 0 1.150400 -1.096622 -1.752099 19 1 0 1.150431 1.096416 -1.752195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484936 0.000000 3 C 2.523440 1.470580 0.000000 4 C 2.871345 2.466100 1.347695 0.000000 5 C 2.466100 2.871344 2.437458 1.456608 0.000000 6 C 1.470581 2.523440 2.831868 2.437459 1.347695 7 C 1.349547 2.488903 3.781579 4.219238 3.675873 8 C 2.488904 1.349548 2.441323 3.675872 4.219238 9 H 3.496473 2.186837 1.090448 2.130594 3.441003 10 H 3.959424 3.467664 2.134394 1.089493 2.183955 11 H 3.467664 3.959423 3.394243 2.183955 1.089493 12 H 2.186837 3.496472 3.922178 3.441003 2.130594 13 H 2.136320 3.482576 4.653688 4.865081 4.030985 14 H 3.482577 2.136321 2.689027 4.030984 4.865079 15 S 2.873079 2.873055 3.992202 4.796219 4.796232 16 O 3.896773 3.896743 5.153940 6.074913 6.074931 17 O 3.292104 3.292082 3.977475 4.534836 4.534849 18 H 2.163933 2.817644 4.260916 4.947775 4.613685 19 H 2.817648 2.163934 3.456157 4.613684 4.947776 6 7 8 9 10 6 C 0.000000 7 C 2.441324 0.000000 8 C 3.781579 2.945151 0.000000 9 H 3.922178 4.659900 2.636750 0.000000 10 H 3.394243 5.306549 4.573356 2.492785 0.000000 11 H 2.134394 4.573357 5.306549 4.306088 2.459594 12 H 1.090448 2.636752 4.659901 5.012380 4.306088 13 H 2.689029 1.082831 4.021883 5.604508 5.923856 14 H 4.653688 4.021882 1.082831 2.424197 4.750004 15 S 3.992235 2.623778 2.623725 4.479221 5.756062 16 O 5.153984 3.257787 3.257715 5.536015 7.054557 17 O 3.977509 3.412646 3.412604 4.466357 5.360839 18 H 3.456159 1.083146 2.762611 4.972492 6.032314 19 H 4.260919 2.762616 1.083147 3.705853 5.567300 11 12 13 14 15 11 H 0.000000 12 H 2.492785 0.000000 13 H 4.750006 2.424199 0.000000 14 H 5.923854 5.604508 5.094141 0.000000 15 S 5.756079 4.479273 3.267107 3.267030 0.000000 16 O 7.054583 5.536087 3.798251 3.798142 1.413367 17 O 5.360856 4.466410 3.893561 3.893493 1.409954 18 H 5.567302 3.705858 1.794121 3.793480 2.544850 19 H 6.032316 4.972497 3.793486 1.794122 2.544830 16 17 18 19 16 O 0.000000 17 O 2.623984 0.000000 18 H 2.716514 3.692936 0.000000 19 H 2.716470 3.692926 2.193038 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8731614 0.6806900 0.6419056 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9131391376 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.chk" B after Tr= -0.000438 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.317961271941E-02 A.U. after 13 cycles NFock= 12 Conv=0.28D-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=6.15D-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=2.60D-04 Max=2.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=8.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.55D-05 Max=2.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.31D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.79D-07 Max=8.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=5.41D-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 -0.000374605 -0.000148231 -0.000750551 2 6 -0.000374714 0.000148397 -0.000750723 3 6 -0.000254862 -0.000016965 0.000057926 4 6 -0.000056763 0.000020285 0.000426057 5 6 -0.000056777 -0.000020341 0.000425873 6 6 -0.000254779 0.000017021 0.000057778 7 6 -0.003020442 -0.001120137 -0.004528132 8 6 -0.003020860 0.001120179 -0.004528931 9 1 -0.000013899 -0.000001996 0.000032210 10 1 0.000015501 -0.000002165 0.000076772 11 1 0.000015492 0.000002153 0.000076731 12 1 -0.000013890 0.000002002 0.000032178 13 1 -0.000469308 -0.000080042 -0.000743721 14 1 -0.000469364 0.000080023 -0.000743834 15 16 0.007087668 -0.000000446 0.008366991 16 8 0.000830538 0.000000008 -0.000021451 17 8 0.000662335 0.000000253 0.002696901 18 1 -0.000115628 -0.000035507 -0.000091029 19 1 -0.000115644 0.000035509 -0.000091044 ------------------------------------------------------------------- Cartesian Forces: Max 0.008366991 RMS 0.001844843 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 = 0.000000240 at pt 45 Maximum DWI gradient std dev = 0.005662192 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.19845 # 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 -0.697445 -0.742925 -0.683346 2 6 0 -0.697417 0.742861 -0.683400 3 6 0 -1.854199 1.415879 -0.072537 4 6 0 -2.896297 0.728468 0.434579 5 6 0 -2.896325 -0.728367 0.434633 6 6 0 -1.854253 -1.415855 -0.072435 7 6 0 0.334960 -1.475788 -1.148191 8 6 0 0.335015 1.475652 -1.148299 9 1 0 -1.834255 2.506136 -0.065562 10 1 0 -3.761888 1.229832 0.866241 11 1 0 -3.761933 -1.229666 0.866334 12 1 0 -1.834351 -2.506112 -0.065380 13 1 0 0.381359 -2.551926 -1.038587 14 1 0 0.381457 2.551796 -1.038766 15 16 0 1.852901 0.000005 0.447087 16 8 0 3.102474 -0.000009 -0.211076 17 8 0 1.378352 0.000065 1.773681 18 1 0 1.146645 -1.096701 -1.756524 19 1 0 1.146676 1.096494 -1.756621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485786 0.000000 3 C 2.524203 1.471139 0.000000 4 C 2.872230 2.466812 1.347468 0.000000 5 C 2.466812 2.872230 2.437424 1.456835 0.000000 6 C 1.471140 2.524203 2.831733 2.437424 1.347468 7 C 1.348714 2.490830 3.783013 4.219589 3.674938 8 C 2.490831 1.348714 2.439978 3.674938 4.219589 9 H 3.497198 2.187067 1.090462 2.130301 3.440959 10 H 3.960278 3.468358 2.134290 1.089470 2.184039 11 H 3.468359 3.960277 3.394088 2.184039 1.089470 12 H 2.187068 3.497198 3.922048 3.440959 2.130301 13 H 2.136000 3.485045 4.655582 4.865618 4.029759 14 H 3.485045 2.136001 2.687390 4.029757 4.865616 15 S 2.886882 2.886859 4.002162 4.804758 4.804771 16 O 3.900557 3.900527 5.156795 6.077237 6.077255 17 O 3.301205 3.301183 3.982768 4.538325 4.538339 18 H 2.162761 2.817117 4.260743 4.947480 4.613290 19 H 2.817120 2.162762 3.455921 4.613289 4.947481 6 7 8 9 10 6 C 0.000000 7 C 2.439979 0.000000 8 C 3.783013 2.951440 0.000000 9 H 3.922048 4.661899 2.634378 0.000000 10 H 3.394089 5.306833 4.572025 2.492585 0.000000 11 H 2.134290 4.572026 5.306833 4.305879 2.459498 12 H 1.090462 2.634380 4.661900 5.012249 4.305879 13 H 2.687391 1.082700 4.029339 5.607113 5.924235 14 H 4.655582 4.029338 1.082700 2.420452 4.748047 15 S 4.002194 2.650854 2.650805 4.487607 5.763160 16 O 5.156839 3.273415 3.273345 5.538341 7.056386 17 O 3.982802 3.435716 3.435677 4.470353 5.362634 18 H 3.455923 1.082871 2.765082 4.972479 6.032026 19 H 4.260746 2.765087 1.082871 3.705768 5.566972 11 12 13 14 15 11 H 0.000000 12 H 2.492585 0.000000 13 H 4.748048 2.420455 0.000000 14 H 5.924233 5.607113 5.103722 0.000000 15 S 5.763177 4.487658 3.299245 3.299173 0.000000 16 O 7.056412 5.538413 3.821193 3.821087 1.412307 17 O 5.362653 4.470406 3.926258 3.926193 1.408917 18 H 5.566974 3.705771 1.794095 3.796342 2.560755 19 H 6.032027 4.972483 3.796347 1.794095 2.560737 16 17 18 19 16 O 0.000000 17 O 2.629041 0.000000 18 H 2.723309 3.703908 0.000000 19 H 2.723265 3.703899 2.193195 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8596970 0.6779779 0.6406134 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6017762542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.396513030273E-02 A.U. after 12 cycles NFock= 11 Conv=0.78D-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=2.56D-04 Max=2.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.53D-05 Max=8.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.03D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.19D-07 Max=7.08D-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 -0.000459712 -0.000114961 -0.000812391 2 6 -0.000459810 0.000115093 -0.000812541 3 6 -0.000254341 -0.000018501 0.000024464 4 6 -0.000042666 0.000013761 0.000447401 5 6 -0.000042684 -0.000013802 0.000447237 6 6 -0.000254276 0.000018546 0.000024341 7 6 -0.002747719 -0.000800132 -0.004217036 8 6 -0.002748081 0.000800130 -0.004217698 9 1 -0.000012963 -0.000002304 0.000027012 10 1 0.000018530 -0.000001624 0.000080807 11 1 0.000018521 0.000001615 0.000080771 12 1 -0.000012956 0.000002308 0.000026985 13 1 -0.000410968 -0.000047082 -0.000673743 14 1 -0.000411018 0.000047059 -0.000673837 15 16 0.006432678 -0.000000364 0.007729319 16 8 0.000778305 0.000000016 0.000138623 17 8 0.000857200 0.000000241 0.002622929 18 1 -0.000124012 -0.000013274 -0.000121314 19 1 -0.000124028 0.000013275 -0.000121327 ------------------------------------------------------------------- Cartesian Forces: Max 0.007729319 RMS 0.001701120 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 = 0.000000146 at pt 33 Maximum DWI gradient std dev = 0.005333183 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 2.44271 # 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 -0.699278 -0.743258 -0.686403 2 6 0 -0.699251 0.743194 -0.686457 3 6 0 -1.855191 1.415813 -0.072474 4 6 0 -2.896386 0.728559 0.436232 5 6 0 -2.896413 -0.728459 0.436286 6 6 0 -1.855245 -1.415789 -0.072372 7 6 0 0.325385 -1.478137 -1.163032 8 6 0 0.325439 1.478001 -1.163141 9 1 0 -1.834825 2.506063 -0.064511 10 1 0 -3.761045 1.229795 0.869847 11 1 0 -3.761090 -1.229630 0.869939 12 1 0 -1.834920 -2.506040 -0.064330 13 1 0 0.365066 -2.555609 -1.065966 14 1 0 0.365162 2.555478 -1.066149 15 16 0 1.861221 0.000005 0.457219 16 8 0 3.104585 -0.000009 -0.210516 17 8 0 1.380949 0.000065 1.780744 18 1 0 1.142032 -1.096024 -1.762335 19 1 0 1.142063 1.095817 -1.762432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486453 0.000000 3 C 2.524803 1.471594 0.000000 4 C 2.872950 2.467397 1.347289 0.000000 5 C 2.467398 2.872949 2.437393 1.457018 0.000000 6 C 1.471594 2.524803 2.831602 2.437393 1.347289 7 C 1.348020 2.492251 3.784069 4.219830 3.674210 8 C 2.492252 1.348021 2.438969 3.674210 4.219830 9 H 3.497758 2.187248 1.090470 2.130065 3.440916 10 H 3.960968 3.468926 2.134210 1.089447 2.184107 11 H 3.468926 3.960968 3.393960 2.184106 1.089447 12 H 2.187248 3.497757 3.921914 3.440916 2.130065 13 H 2.135770 3.486961 4.657119 4.866152 4.028956 14 H 3.486962 2.135770 2.686297 4.028955 4.866151 15 S 2.901115 2.901093 4.012082 4.813113 4.813126 16 O 3.904903 3.904874 5.159747 6.079536 6.079554 17 O 3.311600 3.311579 3.988905 4.542468 4.542483 18 H 2.161596 2.816125 4.260082 4.946880 4.612817 19 H 2.816128 2.161597 3.455703 4.612816 4.946881 6 7 8 9 10 6 C 0.000000 7 C 2.438970 0.000000 8 C 3.784070 2.956139 0.000000 9 H 3.921914 4.663380 2.632611 0.000000 10 H 3.393960 5.307015 4.570996 2.492431 0.000000 11 H 2.134210 4.570997 5.307015 4.305706 2.459425 12 H 1.090470 2.632612 4.663381 5.012103 4.305706 13 H 2.686298 1.082562 4.034975 5.609185 5.924648 14 H 4.657119 4.034975 1.082562 2.417780 4.746694 15 S 4.012113 2.677482 2.677436 4.495918 5.769967 16 O 5.159790 3.288785 3.288717 5.540712 7.058079 17 O 3.988939 3.459063 3.459026 4.475064 5.364893 18 H 3.455705 1.082630 2.766128 4.971852 6.031416 19 H 4.260085 2.766132 1.082630 3.705886 5.566625 11 12 13 14 15 11 H 0.000000 12 H 2.492431 0.000000 13 H 4.746695 2.417782 0.000000 14 H 5.924647 5.609186 5.111087 0.000000 15 S 5.769984 4.495968 3.330125 3.330058 0.000000 16 O 7.058106 5.540783 3.842897 3.842794 1.411321 17 O 5.364913 4.475118 3.958188 3.958126 1.407970 18 H 5.566626 3.705889 1.794156 3.797587 2.577777 19 H 6.031417 4.971856 3.797591 1.794156 2.577760 16 17 18 19 16 O 0.000000 17 O 2.633636 0.000000 18 H 2.731485 3.716437 0.000000 19 H 2.731442 3.716428 2.191841 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8464658 0.6751820 0.6393476 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2914628593 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.chk" B after Tr= -0.000431 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.468627900096E-02 A.U. after 12 cycles NFock= 11 Conv=0.65D-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=1.51D-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=9.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.42D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.77D-07 Max=6.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.65D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.91D-08 Max=5.55D-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 -0.000534258 -0.000088707 -0.000869702 2 6 -0.000534343 0.000088802 -0.000869830 3 6 -0.000255344 -0.000014965 -0.000011179 4 6 -0.000023773 0.000009704 0.000466132 5 6 -0.000023793 -0.000009731 0.000465988 6 6 -0.000255293 0.000015000 -0.000011282 7 6 -0.002476072 -0.000523866 -0.003885967 8 6 -0.002476388 0.000523832 -0.003886508 9 1 -0.000012650 -0.000002144 0.000021175 10 1 0.000021778 -0.000001362 0.000084542 11 1 0.000021768 0.000001355 0.000084510 12 1 -0.000012645 0.000002148 0.000021152 13 1 -0.000352867 -0.000020846 -0.000600962 14 1 -0.000352911 0.000020823 -0.000601040 15 16 0.005759783 -0.000000300 0.007060255 16 8 0.000728788 0.000000026 0.000286153 17 8 0.001034712 0.000000232 0.002532686 18 1 -0.000128240 0.000007046 -0.000143056 19 1 -0.000128254 -0.000007048 -0.000143067 ------------------------------------------------------------------- Cartesian Forces: Max 0.007060255 RMS 0.001555227 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 = 0.000000077 at pt 33 Maximum DWI gradient std dev = 0.004996797 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 2.68697 # 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 -0.701574 -0.743516 -0.689960 2 6 0 -0.701546 0.743452 -0.690014 3 6 0 -1.856273 1.415765 -0.072558 4 6 0 -2.896407 0.728636 0.438117 5 6 0 -2.896435 -0.728536 0.438170 6 6 0 -1.856327 -1.415740 -0.072457 7 6 0 0.315996 -1.479725 -1.177961 8 6 0 0.316048 1.479589 -1.178073 9 1 0 -1.835453 2.506000 -0.063650 10 1 0 -3.759974 1.229762 0.873976 11 1 0 -3.760019 -1.229598 0.874066 12 1 0 -1.835549 -2.505976 -0.063470 13 1 0 0.349857 -2.558242 -1.092614 14 1 0 0.349951 2.558111 -1.092800 15 16 0 1.869332 0.000004 0.467315 16 8 0 3.106754 -0.000009 -0.209483 17 8 0 1.384298 0.000066 1.788193 18 1 0 1.136639 -1.094556 -1.769426 19 1 0 1.136670 1.094349 -1.769524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486967 0.000000 3 C 2.525274 1.471955 0.000000 4 C 2.873514 2.467856 1.347150 0.000000 5 C 2.467857 2.873514 2.437376 1.457172 0.000000 6 C 1.471955 2.525273 2.831505 2.437376 1.347150 7 C 1.347441 2.493191 3.784776 4.219965 3.673673 8 C 2.493191 1.347441 2.438282 3.673673 4.219965 9 H 3.498185 2.187385 1.090471 2.129886 3.440890 10 H 3.961506 3.469372 2.134150 1.089425 2.184161 11 H 3.469372 3.961506 3.393860 2.184161 1.089425 12 H 2.187385 3.498185 3.921806 3.440890 2.129886 13 H 2.135619 3.488369 4.658353 4.866718 4.028590 14 H 3.488370 2.135620 2.685754 4.028589 4.866717 15 S 2.915762 2.915740 4.021937 4.821206 4.821219 16 O 3.909862 3.909833 5.162829 6.081797 6.081815 17 O 3.323404 3.323383 3.995985 4.547302 4.547317 18 H 2.160441 2.814663 4.258943 4.945983 4.612281 19 H 2.814666 2.160442 3.455533 4.612281 4.945983 6 7 8 9 10 6 C 0.000000 7 C 2.438282 0.000000 8 C 3.784776 2.959314 0.000000 9 H 3.921806 4.664379 2.631429 0.000000 10 H 3.393861 5.307098 4.570259 2.492329 0.000000 11 H 2.134150 4.570260 5.307098 4.305573 2.459360 12 H 1.090471 2.631430 4.664379 5.011976 4.305573 13 H 2.685755 1.082419 4.038877 5.610784 5.925130 14 H 4.658354 4.038877 1.082419 2.416166 4.745967 15 S 4.021968 2.703588 2.703546 4.504151 5.776397 16 O 5.162872 3.303913 3.303848 5.543172 7.059615 17 O 3.996020 3.482689 3.482653 4.480605 5.367632 18 H 3.455534 1.082424 2.765735 4.970615 6.030493 19 H 4.258945 2.765738 1.082425 3.706249 5.566286 11 12 13 14 15 11 H 0.000000 12 H 2.492329 0.000000 13 H 4.745968 2.416168 0.000000 14 H 5.925129 5.610785 5.116353 0.000000 15 S 5.776415 4.504200 3.359585 3.359522 0.000000 16 O 7.059642 5.543243 3.863283 3.863183 1.410414 17 O 5.367652 4.480660 3.989242 3.989184 1.407116 18 H 5.566287 3.706251 1.794291 3.797193 2.595749 19 H 6.030494 4.970618 3.797197 1.794291 2.595734 16 17 18 19 16 O 0.000000 17 O 2.637719 0.000000 18 H 2.740950 3.730440 0.000000 19 H 2.740908 3.730432 2.188904 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8334520 0.6723092 0.6381062 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9820163032 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.chk" B after Tr= -0.000420 0.000000 -0.000622 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.534440344438E-02 A.U. after 12 cycles NFock= 11 Conv=0.56D-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=8.58D-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= 56 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 -0.000594820 -0.000068327 -0.000918158 2 6 -0.000594892 0.000068394 -0.000918267 3 6 -0.000257712 -0.000008934 -0.000049393 4 6 -0.000001287 0.000007430 0.000482160 5 6 -0.000001309 -0.000007445 0.000482035 6 6 -0.000257672 0.000008960 -0.000049476 7 6 -0.002215702 -0.000299167 -0.003549085 8 6 -0.002215972 0.000299108 -0.003549519 9 1 -0.000013017 -0.000001713 0.000014631 10 1 0.000025210 -0.000001302 0.000087873 11 1 0.000025201 0.000001298 0.000087845 12 1 -0.000013014 0.000001716 0.000014611 13 1 -0.000298412 -0.000001553 -0.000529396 14 1 -0.000298451 0.000001529 -0.000529459 15 16 0.005096651 -0.000000251 0.006389248 16 8 0.000683266 0.000000035 0.000416179 17 8 0.001189591 0.000000225 0.002431625 18 1 -0.000128822 0.000023752 -0.000156724 19 1 -0.000128835 -0.000023756 -0.000156731 ------------------------------------------------------------------- Cartesian Forces: Max 0.006389248 RMS 0.001413010 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 = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.004633784 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.93122 # 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 -0.704336 -0.743711 -0.694056 2 6 0 -0.704309 0.743648 -0.694111 3 6 0 -1.857466 1.415743 -0.072830 4 6 0 -2.896334 0.728702 0.440258 5 6 0 -2.896361 -0.728602 0.440310 6 6 0 -1.857520 -1.415719 -0.072729 7 6 0 0.306802 -1.480618 -1.192910 8 6 0 0.306854 1.480482 -1.193023 9 1 0 -1.836184 2.505957 -0.063060 10 1 0 -3.758631 1.229729 0.878687 11 1 0 -3.758676 -1.229565 0.878777 12 1 0 -1.836279 -2.505933 -0.062882 13 1 0 0.335788 -2.559929 -1.118352 14 1 0 0.335881 2.559797 -1.118541 15 16 0 1.877183 0.000004 0.477328 16 8 0 3.108991 -0.000008 -0.207949 17 8 0 1.388450 0.000067 1.796033 18 1 0 1.130561 -1.092335 -1.777657 19 1 0 1.130591 1.092128 -1.777754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487359 0.000000 3 C 2.525643 1.472234 0.000000 4 C 2.873939 2.468195 1.347045 0.000000 5 C 2.468195 2.873938 2.437382 1.457304 0.000000 6 C 1.472234 2.525643 2.831462 2.437382 1.347045 7 C 1.346955 2.493693 3.785174 4.220002 3.673308 8 C 2.493694 1.346955 2.437889 3.673308 4.220002 9 H 3.498511 2.187487 1.090465 2.129761 3.440891 10 H 3.961907 3.469704 2.134107 1.089405 2.184203 11 H 3.469704 3.961906 3.393790 2.184203 1.089405 12 H 2.187487 3.498511 3.921746 3.440891 2.129761 13 H 2.135540 3.489327 4.659340 4.867337 4.028645 14 H 3.489327 2.135541 2.685729 4.028644 4.867337 15 S 2.930784 2.930763 4.031698 4.828958 4.828971 16 O 3.915464 3.915436 5.166073 6.084005 6.084024 17 O 3.336691 3.336671 4.004093 4.552847 4.552862 18 H 2.159300 2.812766 4.257370 4.944816 4.611701 19 H 2.812768 2.159301 3.455428 4.611701 4.944817 6 7 8 9 10 6 C 0.000000 7 C 2.437890 0.000000 8 C 3.785175 2.961100 0.000000 9 H 3.921746 4.664947 2.630784 0.000000 10 H 3.393790 5.307094 4.569795 2.492277 0.000000 11 H 2.134107 4.569795 5.307093 4.305480 2.459294 12 H 1.090465 2.630785 4.664948 5.011890 4.305480 13 H 2.685730 1.082271 4.041204 5.611979 5.925702 14 H 4.659340 4.041204 1.082271 2.415534 4.745843 15 S 4.031729 2.729108 2.729069 4.512307 5.782361 16 O 5.166116 3.318828 3.318764 5.545775 7.060968 17 O 4.004128 3.506590 3.506557 4.487091 5.370851 18 H 3.455428 1.082253 2.763997 4.968815 6.029291 19 H 4.257372 2.764000 1.082254 3.706865 5.565977 11 12 13 14 15 11 H 0.000000 12 H 2.492277 0.000000 13 H 4.745844 2.415535 0.000000 14 H 5.925701 5.611980 5.119726 0.000000 15 S 5.782379 4.512355 3.387528 3.387469 0.000000 16 O 7.060994 5.545846 3.882355 3.882257 1.409595 17 O 5.370872 4.487146 4.019368 4.019312 1.406358 18 H 5.565978 3.706866 1.794486 3.795263 2.614498 19 H 6.029291 4.968818 3.795266 1.794486 2.614484 16 17 18 19 16 O 0.000000 17 O 2.641251 0.000000 18 H 2.751607 3.745812 0.000000 19 H 2.751566 3.745804 2.184463 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8206361 0.6693696 0.6368859 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6732021398 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.chk" B after Tr= -0.000407 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.594285014949E-02 A.U. after 12 cycles NFock= 11 Conv=0.52D-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=6.21D-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=2.10D-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=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.33D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.55D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 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 -0.000639169 -0.000052703 -0.000954369 2 6 -0.000639233 0.000052744 -0.000954460 3 6 -0.000261005 -0.000002622 -0.000089622 4 6 0.000023410 0.000006369 0.000495000 5 6 0.000023390 -0.000006372 0.000494896 6 6 -0.000260977 0.000002639 -0.000089690 7 6 -0.001973770 -0.000128304 -0.003217600 8 6 -0.001973998 0.000128230 -0.003217942 9 1 -0.000014044 -0.000001182 0.000007430 10 1 0.000028735 -0.000001370 0.000090600 11 1 0.000028727 0.000001367 0.000090577 12 1 -0.000014043 0.000001184 0.000007414 13 1 -0.000249874 0.000011352 -0.000461900 14 1 -0.000249906 -0.000011376 -0.000461952 15 16 0.004464255 -0.000000215 0.005739094 16 8 0.000641931 0.000000046 0.000525388 17 8 0.001318313 0.000000219 0.002323634 18 1 -0.000126366 0.000035817 -0.000163246 19 1 -0.000126378 -0.000035822 -0.000163251 ------------------------------------------------------------------- Cartesian Forces: Max 0.005739094 RMS 0.001278512 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 18 Maximum DWI gradient std dev = 0.004247092 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.17548 # 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 -0.707554 -0.743858 -0.698711 2 6 0 -0.707527 0.743794 -0.698766 3 6 0 -1.858785 1.415753 -0.073332 4 6 0 -2.896139 0.728760 0.442673 5 6 0 -2.896167 -0.728660 0.442725 6 6 0 -1.858839 -1.415728 -0.073232 7 6 0 0.297810 -1.480916 -1.207802 8 6 0 0.297861 1.480779 -1.207916 9 1 0 -1.837065 2.505941 -0.062838 10 1 0 -3.756976 1.229693 0.884028 11 1 0 -3.757022 -1.229528 0.884116 12 1 0 -1.837160 -2.505917 -0.062661 13 1 0 0.322841 -2.560809 -1.143044 14 1 0 0.322932 2.560675 -1.143236 15 16 0 1.884723 0.000004 0.487209 16 8 0 3.111306 -0.000008 -0.205901 17 8 0 1.393444 0.000067 1.804266 18 1 0 1.123908 -1.089472 -1.786855 19 1 0 1.123937 1.089264 -1.786953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487653 0.000000 3 C 2.525936 1.472444 0.000000 4 C 2.874242 2.468427 1.346968 0.000000 5 C 2.468427 2.874242 2.437413 1.457420 0.000000 6 C 1.472444 2.525936 2.831481 2.437413 1.346968 7 C 1.346545 2.493824 3.785316 4.219958 3.673094 8 C 2.493825 1.346546 2.437751 3.673093 4.219958 9 H 3.498761 2.187560 1.090455 2.129683 3.440921 10 H 3.962189 3.469938 2.134077 1.089388 2.184236 11 H 3.469938 3.962188 3.393747 2.184236 1.089388 12 H 2.187561 3.498760 3.921744 3.440921 2.129683 13 H 2.135522 3.489906 4.660130 4.868018 4.029075 14 H 3.489906 2.135522 2.686155 4.029074 4.868018 15 S 2.946122 2.946102 4.041337 4.836291 4.836304 16 O 3.921717 3.921689 5.169503 6.086144 6.086163 17 O 3.351494 3.351474 4.013295 4.559107 4.559123 18 H 2.158184 2.810509 4.255440 4.943435 4.611097 19 H 2.810510 2.158185 3.455391 4.611097 4.943435 6 7 8 9 10 6 C 0.000000 7 C 2.437752 0.000000 8 C 3.785316 2.961695 0.000000 9 H 3.921744 4.665154 2.630603 0.000000 10 H 3.393748 5.307018 4.569570 2.492272 0.000000 11 H 2.134077 4.569571 5.307018 4.305426 2.459221 12 H 1.090455 2.630603 4.665155 5.011858 4.305426 13 H 2.686156 1.082122 4.042186 5.612842 5.926367 14 H 4.660131 4.042185 1.082122 2.415749 4.746257 15 S 4.041367 2.753993 2.753956 4.520396 5.787777 16 O 5.169546 3.333565 3.333503 5.548570 7.062111 17 O 4.013330 3.530761 3.530730 4.494627 5.374537 18 H 3.455391 1.082114 2.761107 4.966547 6.027866 19 H 4.255441 2.761110 1.082114 3.707706 5.565714 11 12 13 14 15 11 H 0.000000 12 H 2.492272 0.000000 13 H 4.746258 2.415750 0.000000 14 H 5.926367 5.612842 5.121484 0.000000 15 S 5.787795 4.520443 3.413936 3.413881 0.000000 16 O 7.062138 5.548641 3.900189 3.900094 1.408868 17 O 5.374559 4.494683 4.048569 4.048515 1.405700 18 H 5.565715 3.707707 1.794724 3.792016 2.633849 19 H 6.027866 4.966549 3.792018 1.794724 2.633837 16 17 18 19 16 O 0.000000 17 O 2.644205 0.000000 18 H 2.763349 3.762432 0.000000 19 H 2.763309 3.762424 2.178736 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8079953 0.6663757 0.6356828 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.3647434185 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.chk" B after Tr= -0.000391 0.000000 -0.000615 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.648611947827E-02 A.U. after 12 cycles NFock= 11 Conv=0.48D-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=2.09D-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= 56 RMS=1.53D-07 Max=1.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.41D-08 Max=4.94D-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 -0.000666606 -0.000040824 -0.000976332 2 6 -0.000666657 0.000040841 -0.000976405 3 6 -0.000264587 0.000002421 -0.000130377 4 6 0.000048849 0.000006094 0.000503839 5 6 0.000048831 -0.000006090 0.000503752 6 6 -0.000264568 -0.000002411 -0.000130431 7 6 -0.001754577 -0.000008547 -0.002900084 8 6 -0.001754768 0.000008462 -0.002900351 9 1 -0.000015616 -0.000000677 -0.000000193 10 1 0.000032217 -0.000001505 0.000092490 11 1 0.000032209 0.000001504 0.000092471 12 1 -0.000015616 0.000000678 -0.000000206 13 1 -0.000208415 0.000018886 -0.000400263 14 1 -0.000208443 -0.000018908 -0.000400303 15 16 0.003877674 -0.000000189 0.005126722 16 8 0.000604211 0.000000056 0.000611981 17 8 0.001419084 0.000000213 0.002211433 18 1 -0.000121606 0.000042956 -0.000163869 19 1 -0.000121617 -0.000042962 -0.000163873 ------------------------------------------------------------------- Cartesian Forces: Max 0.005126722 RMS 0.001154274 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 = 0.000000030 at pt 68 Maximum DWI gradient std dev = 0.003856368 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.41973 # 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 -0.711196 -0.743967 -0.703920 2 6 0 -0.711169 0.743903 -0.703975 3 6 0 -1.860244 1.415791 -0.074107 4 6 0 -2.895800 0.728813 0.445373 5 6 0 -2.895827 -0.728712 0.445425 6 6 0 -1.860298 -1.415767 -0.074007 7 6 0 0.289017 -1.480741 -1.222561 8 6 0 0.289067 1.480603 -1.222677 9 1 0 -1.838147 2.505953 -0.063081 10 1 0 -3.754976 1.229652 0.890021 11 1 0 -3.755022 -1.229488 0.890108 12 1 0 -1.838242 -2.505929 -0.062904 13 1 0 0.310931 -2.561044 -1.166598 14 1 0 0.311021 2.560910 -1.166793 15 16 0 1.891913 0.000003 0.496917 16 8 0 3.113704 -0.000008 -0.203340 17 8 0 1.399294 0.000068 1.812878 18 1 0 1.116796 -1.086130 -1.796837 19 1 0 1.116825 1.085922 -1.796935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487870 0.000000 3 C 2.526169 1.472596 0.000000 4 C 2.874448 2.468570 1.346913 0.000000 5 C 2.468571 2.874447 2.437466 1.457525 0.000000 6 C 1.472596 2.526169 2.831558 2.437466 1.346913 7 C 1.346199 2.493661 3.785257 4.219857 3.673004 8 C 2.493662 1.346199 2.437817 3.673004 4.219857 9 H 3.498953 2.187611 1.090442 2.129644 3.440977 10 H 3.962375 3.470091 2.134057 1.089374 2.184260 11 H 3.470092 3.962375 3.393729 2.184260 1.089374 12 H 2.187611 3.498953 3.921798 3.440978 2.129644 13 H 2.135553 3.490184 4.660768 4.868751 4.029809 14 H 3.490185 2.135553 2.686941 4.029809 4.868751 15 S 2.961702 2.961683 4.050828 4.843141 4.843154 16 O 3.928602 3.928574 5.173137 6.088197 6.088216 17 O 3.367792 3.367773 4.023627 4.566067 4.566084 18 H 2.157104 2.807993 4.253255 4.941907 4.610491 19 H 2.807995 2.157105 3.455414 4.610491 4.941908 6 7 8 9 10 6 C 0.000000 7 C 2.437818 0.000000 8 C 3.785257 2.961344 0.000000 9 H 3.921798 4.665078 2.630788 0.000000 10 H 3.393729 5.306893 4.569546 2.492305 0.000000 11 H 2.134057 4.569547 5.306893 4.305404 2.459140 12 H 1.090442 2.630788 4.665078 5.011882 4.305404 13 H 2.686941 1.081974 4.042096 5.613443 5.927113 14 H 4.660768 4.042095 1.081974 2.416634 4.747110 15 S 4.050858 2.778216 2.778182 4.528435 5.792575 16 O 5.173180 3.348169 3.348108 5.551607 7.063021 17 O 4.023663 3.555193 3.555163 4.503299 5.378666 18 H 3.455415 1.082001 2.757338 4.963936 6.026294 19 H 4.253256 2.757341 1.082002 3.708718 5.565504 11 12 13 14 15 11 H 0.000000 12 H 2.492305 0.000000 13 H 4.747111 2.416635 0.000000 14 H 5.927112 5.613444 5.121954 0.000000 15 S 5.792593 4.528482 3.438859 3.438807 0.000000 16 O 7.063048 5.551678 3.916925 3.916832 1.408237 17 O 5.378689 4.503356 4.076899 4.076848 1.405143 18 H 5.565504 3.708719 1.794990 3.787761 2.653638 19 H 6.026294 4.963937 3.787763 1.794990 2.653627 16 17 18 19 16 O 0.000000 17 O 2.646570 0.000000 18 H 2.776064 3.780168 0.000000 19 H 2.776025 3.780160 2.172052 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7955060 0.6633418 0.6344925 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0563570830 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.chk" B after Tr= -0.000375 0.000000 -0.000604 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.697922412127E-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=1.15D-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=4.33D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.14D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 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=9.49D-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 -0.000677992 -0.000031816 -0.000983512 2 6 -0.000678033 0.000031816 -0.000983572 3 6 -0.000267732 0.000005411 -0.000169458 4 6 0.000073554 0.000006322 0.000507714 5 6 0.000073535 -0.000006311 0.000507644 6 6 -0.000267719 -0.000005409 -0.000169502 7 6 -0.001559947 0.000066774 -0.002602714 8 6 -0.001560105 -0.000066865 -0.002602917 9 1 -0.000017538 -0.000000282 -0.000007838 10 1 0.000035489 -0.000001666 0.000093326 11 1 0.000035483 0.000001666 0.000093311 12 1 -0.000017538 0.000000282 -0.000007848 13 1 -0.000174226 0.000022262 -0.000345364 14 1 -0.000174248 -0.000022282 -0.000345395 15 16 0.003346732 -0.000000170 0.004563691 16 8 0.000569116 0.000000065 0.000675498 17 8 0.001491672 0.000000209 0.002096998 18 1 -0.000115247 0.000045576 -0.000160029 19 1 -0.000115256 -0.000045582 -0.000160033 ------------------------------------------------------------------- Cartesian Forces: Max 0.004563691 RMS 0.001041612 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 = 0.003485169 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 3.66399 # 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 -0.715218 -0.744047 -0.709659 2 6 0 -0.715192 0.743983 -0.709715 3 6 0 -1.861851 1.415853 -0.075187 4 6 0 -2.895298 0.728860 0.448357 5 6 0 -2.895326 -0.728759 0.448408 6 6 0 -1.861904 -1.415828 -0.075087 7 6 0 0.280414 -1.480224 -1.237123 8 6 0 0.280462 1.480086 -1.237240 9 1 0 -1.839471 2.505990 -0.063871 10 1 0 -3.752609 1.229609 0.896662 11 1 0 -3.752656 -1.229444 0.896748 12 1 0 -1.839567 -2.505966 -0.063695 13 1 0 0.299929 -2.560805 -1.188967 14 1 0 0.300016 2.560670 -1.189164 15 16 0 1.898728 0.000003 0.506420 16 8 0 3.116182 -0.000008 -0.200287 17 8 0 1.405993 0.000069 1.821849 18 1 0 1.109339 -1.082505 -1.807417 19 1 0 1.109367 1.082296 -1.807515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488030 0.000000 3 C 2.526358 1.472705 0.000000 4 C 2.874579 2.468647 1.346875 0.000000 5 C 2.468648 2.874578 2.437537 1.457619 0.000000 6 C 1.472705 2.526358 2.831681 2.437537 1.346875 7 C 1.345904 2.493288 3.785056 4.219720 3.673014 8 C 2.493289 1.345904 2.438031 3.673014 4.219720 9 H 3.499104 2.187644 1.090426 2.129634 3.441055 10 H 3.962490 3.470185 2.134045 1.089362 2.184279 11 H 3.470185 3.962490 3.393730 2.184279 1.089362 12 H 2.187644 3.499104 3.921899 3.441055 2.129634 13 H 2.135620 3.490241 4.661288 4.869518 4.030762 14 H 3.490241 2.135620 2.687977 4.030762 4.869518 15 S 2.977444 2.977427 4.060154 4.849463 4.849476 16 O 3.936075 3.936047 5.176980 6.090147 6.090165 17 O 3.385525 3.385505 4.035095 4.573699 4.573716 18 H 2.156070 2.805338 4.250927 4.940311 4.609905 19 H 2.805339 2.156070 3.455482 4.609904 4.940311 6 7 8 9 10 6 C 0.000000 7 C 2.438032 0.000000 8 C 3.785056 2.960310 0.000000 9 H 3.921899 4.664797 2.631234 0.000000 10 H 3.393730 5.306742 4.569677 2.492363 0.000000 11 H 2.134045 4.569677 5.306741 4.305408 2.459053 12 H 1.090426 2.631234 4.664798 5.011956 4.305408 13 H 2.687977 1.081830 4.041226 5.613848 5.927913 14 H 4.661288 4.041226 1.081830 2.417991 4.748281 15 S 4.060183 2.801777 2.801746 4.536446 5.796709 16 O 5.177023 3.362686 3.362626 5.554920 7.063679 17 O 4.035131 3.579875 3.579845 4.513160 5.383207 18 H 3.455482 1.081912 2.753000 4.961122 6.024654 19 H 4.250927 2.753002 1.081912 3.709831 5.565348 11 12 13 14 15 11 H 0.000000 12 H 2.492363 0.000000 13 H 4.748282 2.417992 0.000000 14 H 5.927913 5.613849 5.121476 0.000000 15 S 5.796727 4.536492 3.462403 3.462355 0.000000 16 O 7.063706 5.554991 3.932742 3.932650 1.407704 17 O 5.383231 4.513218 4.104445 4.104395 1.404685 18 H 5.565348 3.709832 1.795271 3.782851 2.673724 19 H 6.024654 4.961123 3.782853 1.795271 2.673714 16 17 18 19 16 O 0.000000 17 O 2.648354 0.000000 18 H 2.789639 3.798887 0.000000 19 H 2.789601 3.798879 2.164800 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7831464 0.6602820 0.6333101 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7478105431 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.chk" B after Tr= -0.000361 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742724452414E-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=4.28D-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= 56 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 -0.000675436 -0.000024967 -0.000976646 2 6 -0.000675469 0.000024953 -0.000976689 3 6 -0.000269730 0.000006241 -0.000204421 4 6 0.000096153 0.000006880 0.000505753 5 6 0.000096137 -0.000006867 0.000505698 6 6 -0.000269724 -0.000006244 -0.000204453 7 6 -0.001389688 0.000106765 -0.002329509 8 6 -0.001389814 -0.000106858 -0.002329662 9 1 -0.000019564 -0.000000041 -0.000015014 10 1 0.000038380 -0.000001827 0.000092958 11 1 0.000038374 0.000001829 0.000092946 12 1 -0.000019564 0.000000040 -0.000015022 13 1 -0.000146764 0.000022690 -0.000297404 14 1 -0.000146781 -0.000022708 -0.000297427 15 16 0.002876690 -0.000000158 0.004056780 16 8 0.000535514 0.000000073 0.000716608 17 8 0.001537168 0.000000205 0.001981840 18 1 -0.000107937 0.000044577 -0.000153167 19 1 -0.000107945 -0.000044583 -0.000153169 ------------------------------------------------------------------- Cartesian Forces: Max 0.004056780 RMS 0.000940891 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 = 0.003158553 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 3.90825 # 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 -0.719570 -0.744106 -0.715886 2 6 0 -0.719544 0.744042 -0.715942 3 6 0 -1.863605 1.415930 -0.076590 4 6 0 -2.894625 0.728903 0.451608 5 6 0 -2.894653 -0.728802 0.451659 6 6 0 -1.863659 -1.415905 -0.076490 7 6 0 0.271982 -1.479492 -1.251433 8 6 0 0.272030 1.479353 -1.251551 9 1 0 -1.841070 2.506047 -0.065261 10 1 0 -3.749870 1.229564 0.903916 11 1 0 -3.749917 -1.229399 0.904001 12 1 0 -1.841165 -2.506023 -0.065085 13 1 0 0.289680 -2.560252 -1.210147 14 1 0 0.289766 2.560115 -1.210345 15 16 0 1.905159 0.000003 0.515701 16 8 0 3.118734 -0.000007 -0.196779 17 8 0 1.413509 0.000070 1.831150 18 1 0 1.101638 -1.078788 -1.818431 19 1 0 1.101665 1.078579 -1.818529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488147 0.000000 3 C 2.526513 1.472780 0.000000 4 C 2.874658 2.468680 1.346848 0.000000 5 C 2.468680 2.874658 2.437618 1.457705 0.000000 6 C 1.472780 2.526513 2.831835 2.437618 1.346848 7 C 1.345652 2.492785 3.784766 4.219568 3.673096 8 C 2.492785 1.345652 2.438339 3.673096 4.219568 9 H 3.499224 2.187663 1.090409 2.129642 3.441147 10 H 3.962556 3.470238 2.134038 1.089353 2.184292 11 H 3.470238 3.962556 3.393744 2.184292 1.089353 12 H 2.187663 3.499224 3.922033 3.441147 2.129642 13 H 2.135712 3.490147 4.661717 4.870294 4.031846 14 H 3.490147 2.135712 2.689158 4.031845 4.870294 15 S 2.993276 2.993259 4.069304 4.855237 4.855249 16 O 3.944076 3.944048 5.181026 6.091979 6.091998 17 O 3.404588 3.404569 4.047667 4.581960 4.581977 18 H 2.155090 2.802658 4.248563 4.938718 4.609353 19 H 2.802659 2.155091 3.455573 4.609353 4.938718 6 7 8 9 10 6 C 0.000000 7 C 2.438339 0.000000 8 C 3.784767 2.958846 0.000000 9 H 3.922033 4.664388 2.631839 0.000000 10 H 3.393744 5.306582 4.569914 2.492435 0.000000 11 H 2.134038 4.569915 5.306582 4.305430 2.458964 12 H 1.090409 2.631839 4.664388 5.012070 4.305430 13 H 2.689158 1.081693 4.039856 5.614111 5.928738 14 H 4.661717 4.039856 1.081693 2.419629 4.749645 15 S 4.069333 2.824701 2.824671 4.544447 5.800162 16 O 5.181069 3.377154 3.377096 5.558530 7.064071 17 O 4.047704 3.604790 3.604761 4.524221 5.388126 18 H 3.455573 1.081840 2.748397 4.958243 6.023022 19 H 4.248564 2.748399 1.081841 3.710971 5.565241 11 12 13 14 15 11 H 0.000000 12 H 2.492435 0.000000 13 H 4.749646 2.419629 0.000000 14 H 5.928738 5.614111 5.120367 0.000000 15 S 5.800180 4.544493 3.484713 3.484667 0.000000 16 O 7.064099 5.558602 3.947824 3.947734 1.407265 17 O 5.388151 4.524280 4.131311 4.131262 1.404324 18 H 5.565241 3.710971 1.795556 3.777634 2.693995 19 H 6.023022 4.958244 3.777636 1.795556 2.693986 16 17 18 19 16 O 0.000000 17 O 2.649583 0.000000 18 H 2.803962 3.818461 0.000000 19 H 2.803924 3.818454 2.157366 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7709002 0.6572097 0.6321309 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4389793806 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.chk" B after Tr= -0.000348 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783504568983E-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=2.50D-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= 56 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=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000661729 -0.000019733 -0.000957349 2 6 -0.000661753 0.000019707 -0.000957381 3 6 -0.000269983 0.000005274 -0.000233096 4 6 0.000115497 0.000007658 0.000497410 5 6 0.000115484 -0.000007642 0.000497368 6 6 -0.000269982 -0.000005283 -0.000233123 7 6 -0.001242223 0.000121281 -0.002082622 8 6 -0.001242321 -0.000121373 -0.002082732 9 1 -0.000021447 0.000000033 -0.000021249 10 1 0.000040732 -0.000001977 0.000091327 11 1 0.000040728 0.000001979 0.000091319 12 1 -0.000021448 -0.000000034 -0.000021255 13 1 -0.000125062 0.000021239 -0.000256135 14 1 -0.000125076 -0.000021255 -0.000256151 15 16 0.002468994 -0.000000151 0.003608688 16 8 0.000502382 0.000000081 0.000736868 17 8 0.001557698 0.000000202 0.001867230 18 1 -0.000100243 0.000041105 -0.000144557 19 1 -0.000100249 -0.000041111 -0.000144558 ------------------------------------------------------------------- Cartesian Forces: Max 0.003608688 RMS 0.000851770 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 = 0.002902617 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 4.15252 # 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 -0.724196 -0.744149 -0.722546 2 6 0 -0.724170 0.744084 -0.722602 3 6 0 -1.865502 1.416014 -0.078314 4 6 0 -2.893780 0.728941 0.455097 5 6 0 -2.893808 -0.728840 0.455148 6 6 0 -1.865556 -1.415989 -0.078214 7 6 0 0.263703 -1.478654 -1.265458 8 6 0 0.263751 1.478514 -1.265577 9 1 0 -1.842954 2.506117 -0.067261 10 1 0 -3.746769 1.229521 0.911718 11 1 0 -3.746817 -1.229356 0.911802 12 1 0 -1.843050 -2.506093 -0.067086 13 1 0 0.280031 -2.559518 -1.230170 14 1 0 0.280117 2.559381 -1.230369 15 16 0 1.911213 0.000002 0.524757 16 8 0 3.121344 -0.000007 -0.192872 17 8 0 1.421793 0.000071 1.840747 18 1 0 1.093773 -1.075145 -1.829743 19 1 0 1.093800 1.074935 -1.829841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488233 0.000000 3 C 2.526641 1.472832 0.000000 4 C 2.874705 2.468686 1.346830 0.000000 5 C 2.468687 2.874705 2.437702 1.457781 0.000000 6 C 1.472832 2.526641 2.832003 2.437702 1.346830 7 C 1.345436 2.492218 3.784432 4.219418 3.673225 8 C 2.492219 1.345436 2.438692 3.673225 4.219418 9 H 3.499321 2.187672 1.090393 2.129660 3.441243 10 H 3.962592 3.470267 2.134036 1.089345 2.184302 11 H 3.470267 3.962592 3.393767 2.184302 1.089345 12 H 2.187672 3.499321 3.922187 3.441243 2.129660 13 H 2.135818 3.489962 4.662074 4.871054 4.032981 14 H 3.489962 2.135819 2.690391 4.032980 4.871054 15 S 3.009137 3.009120 4.078279 4.860469 4.860482 16 O 3.952529 3.952501 5.185256 6.093681 6.093701 17 O 3.424851 3.424832 4.061281 4.590801 4.590818 18 H 2.154172 2.800049 4.246255 4.937185 4.608845 19 H 2.800050 2.154172 3.455670 4.608845 4.937185 6 7 8 9 10 6 C 0.000000 7 C 2.438692 0.000000 8 C 3.784432 2.957168 0.000000 9 H 3.922187 4.663913 2.632515 0.000000 10 H 3.393767 5.306430 4.570217 2.492511 0.000000 11 H 2.134036 4.570217 5.306430 4.305464 2.458877 12 H 1.090393 2.632515 4.663913 5.012211 4.305464 13 H 2.690391 1.081563 4.038221 5.614275 5.929555 14 H 4.662075 4.038220 1.081563 2.421381 4.751092 15 S 4.078307 2.847030 2.847003 4.552458 5.802949 16 O 5.185299 3.391600 3.391543 5.562436 7.064195 17 O 4.061318 3.629919 3.629891 4.536446 5.393392 18 H 3.455670 1.081782 2.743792 4.955416 6.021457 19 H 4.246256 2.743794 1.081782 3.712074 5.565173 11 12 13 14 15 11 H 0.000000 12 H 2.492511 0.000000 13 H 4.751093 2.421382 0.000000 14 H 5.929555 5.614276 5.118899 0.000000 15 S 5.802967 4.552503 3.505947 3.505904 0.000000 16 O 7.064223 5.562508 3.962341 3.962252 1.406915 17 O 5.393418 4.536506 4.157601 4.157553 1.404052 18 H 5.565174 3.712075 1.795836 3.772408 2.714373 19 H 6.021456 4.955417 3.772410 1.795836 2.714365 16 17 18 19 16 O 0.000000 17 O 2.650299 0.000000 18 H 2.818921 3.838774 0.000000 19 H 2.818884 3.838767 2.150080 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7587585 0.6541360 0.6309506 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1298796354 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.chk" B after Tr= -0.000337 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.820710944782E-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=2.51D-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= 56 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=9.82D-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 -0.000639804 -0.000015717 -0.000927717 2 6 -0.000639822 0.000015684 -0.000927742 3 6 -0.000268059 0.000003095 -0.000254024 4 6 0.000130756 0.000008569 0.000482622 5 6 0.000130744 -0.000008552 0.000482592 6 6 -0.000268061 -0.000003108 -0.000254046 7 6 -0.001115216 0.000119440 -0.001862630 8 6 -0.001115289 -0.000119530 -0.001862704 9 1 -0.000022980 -0.000000049 -0.000026193 10 1 0.000042420 -0.000002108 0.000088479 11 1 0.000042416 0.000002110 0.000088473 12 1 -0.000022981 0.000000047 -0.000026198 13 1 -0.000108007 0.000018785 -0.000221046 14 1 -0.000108017 -0.000018798 -0.000221058 15 16 0.002122080 -0.000000149 0.003218808 16 8 0.000468953 0.000000088 0.000738489 17 8 0.001556109 0.000000199 0.001754327 18 1 -0.000092618 0.000036271 -0.000135216 19 1 -0.000092623 -0.000036277 -0.000135217 ------------------------------------------------------------------- Cartesian Forces: Max 0.003218808 RMS 0.000773428 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 = 0.002746706 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 4.39680 # 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 -0.729045 -0.744181 -0.729573 2 6 0 -0.729019 0.744116 -0.729629 3 6 0 -1.867530 1.416098 -0.080340 4 6 0 -2.892774 0.728975 0.458783 5 6 0 -2.892802 -0.728874 0.458834 6 6 0 -1.867583 -1.416074 -0.080241 7 6 0 0.255556 -1.477792 -1.279182 8 6 0 0.255603 1.477652 -1.279301 9 1 0 -1.845118 2.506196 -0.069844 10 1 0 -3.743335 1.229480 0.919977 11 1 0 -3.743382 -1.229315 0.920061 12 1 0 -1.845213 -2.506171 -0.069669 13 1 0 0.270847 -2.558709 -1.249102 14 1 0 0.270932 2.558570 -1.249302 15 16 0 1.916917 0.000002 0.533600 16 8 0 3.123993 -0.000006 -0.188635 17 8 0 1.430780 0.000072 1.850602 18 1 0 1.085802 -1.071698 -1.841254 19 1 0 1.085829 1.071487 -1.841352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488297 0.000000 3 C 2.526748 1.472868 0.000000 4 C 2.874734 2.468681 1.346818 0.000000 5 C 2.468681 2.874734 2.437785 1.457849 0.000000 6 C 1.472868 2.526748 2.832172 2.437785 1.346818 7 C 1.345249 2.491640 3.784086 4.219279 3.673381 8 C 2.491640 1.345249 2.439055 3.673381 4.219279 9 H 3.499401 2.187674 1.090378 2.129681 3.441339 10 H 3.962612 3.470285 2.134035 1.089339 2.184310 11 H 3.470285 3.962612 3.393794 2.184310 1.089339 12 H 2.187674 3.499401 3.922347 3.441339 2.129681 13 H 2.135932 3.489733 4.662375 4.871778 4.034106 14 H 3.489733 2.135932 2.691604 4.034105 4.871778 15 S 3.024984 3.024968 4.087088 4.865195 4.865207 16 O 3.961352 3.961325 5.189641 6.095247 6.095267 17 O 3.446166 3.446146 4.075845 4.600171 4.600189 18 H 2.153316 2.797582 4.244068 4.935753 4.608385 19 H 2.797583 2.153317 3.455755 4.608385 4.935752 6 7 8 9 10 6 C 0.000000 7 C 2.439055 0.000000 8 C 3.784086 2.955443 0.000000 9 H 3.922347 4.663420 2.633195 0.000000 10 H 3.393794 5.306293 4.570549 2.492584 0.000000 11 H 2.134035 4.570549 5.306293 4.305503 2.458796 12 H 1.090378 2.633195 4.663420 5.012367 4.305503 13 H 2.691604 1.081444 4.036502 5.614375 5.930340 14 H 4.662375 4.036502 1.081444 2.423124 4.752535 15 S 4.087115 2.868828 2.868802 4.560489 5.805114 16 O 5.189685 3.406035 3.405978 5.566617 7.064053 17 O 4.075883 3.655240 3.655212 4.549755 5.398978 18 H 3.455755 1.081733 2.739380 4.952727 6.019998 19 H 4.244068 2.739381 1.081733 3.713095 5.565134 11 12 13 14 15 11 H 0.000000 12 H 2.492584 0.000000 13 H 4.752535 2.423124 0.000000 14 H 5.930340 5.614376 5.117279 0.000000 15 S 5.805132 4.560533 3.526269 3.526228 0.000000 16 O 7.064082 5.566689 3.976429 3.976341 1.406647 17 O 5.399005 4.549817 4.183416 4.183368 1.403860 18 H 5.565135 3.713096 1.796106 3.767395 2.734817 19 H 6.019998 4.952727 3.767396 1.796106 2.734810 16 17 18 19 16 O 0.000000 17 O 2.650558 0.000000 18 H 2.834413 3.859729 0.000000 19 H 2.834376 3.859722 2.143185 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7467196 0.6510693 0.6297659 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8206538532 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.854744754798E-02 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-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=9.64D-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=6.41D-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 -0.000612320 -0.000012640 -0.000890009 2 6 -0.000612331 0.000012601 -0.000890024 3 6 -0.000263723 0.000000318 -0.000266671 4 6 0.000141449 0.000009506 0.000461857 5 6 0.000141439 -0.000009489 0.000461836 6 6 -0.000263727 -0.000000333 -0.000266687 7 6 -0.001006084 0.000108623 -0.001668838 8 6 -0.001006136 -0.000108709 -0.001668887 9 1 -0.000024022 -0.000000249 -0.000029667 10 1 0.000043369 -0.000002217 0.000084553 11 1 0.000043366 0.000002219 0.000084549 12 1 -0.000024023 0.000000248 -0.000029670 13 1 -0.000094550 0.000015971 -0.000191497 14 1 -0.000094558 -0.000015983 -0.000191504 15 16 0.001832112 -0.000000147 0.002884029 16 8 0.000434828 0.000000092 0.000724104 17 8 0.001535696 0.000000195 0.001644262 18 1 -0.000085391 0.000030988 -0.000125868 19 1 -0.000085394 -0.000030994 -0.000125867 ------------------------------------------------------------------- Cartesian Forces: Max 0.002884029 RMS 0.000704764 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 = 0.002712839 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 4.64109 # 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 -0.734070 -0.744205 -0.736899 2 6 0 -0.734044 0.744140 -0.736955 3 6 0 -1.869671 1.416178 -0.082635 4 6 0 -2.891624 0.729005 0.462614 5 6 0 -2.891652 -0.728904 0.462664 6 6 0 -1.869725 -1.416154 -0.082536 7 6 0 0.247517 -1.476961 -1.292608 8 6 0 0.247563 1.476820 -1.292728 9 1 0 -1.847537 2.506276 -0.072943 10 1 0 -3.739609 1.229444 0.928588 11 1 0 -3.739657 -1.229278 0.928672 12 1 0 -1.847632 -2.506252 -0.072768 13 1 0 0.262010 -2.557895 -1.267037 14 1 0 0.262095 2.557756 -1.267238 15 16 0 1.922309 0.000001 0.542256 16 8 0 3.126654 -0.000006 -0.184144 17 8 0 1.440392 0.000074 1.860678 18 1 0 1.077758 -1.068518 -1.852901 19 1 0 1.077784 1.068307 -1.852999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488345 0.000000 3 C 2.526837 1.472894 0.000000 4 C 2.874755 2.468673 1.346808 0.000000 5 C 2.468673 2.874755 2.437862 1.457908 0.000000 6 C 1.472895 2.526837 2.832332 2.437862 1.346808 7 C 1.345086 2.491084 3.783751 4.219158 3.673547 8 C 2.491084 1.345086 2.439402 3.673547 4.219158 9 H 3.499467 2.187670 1.090366 2.129702 3.441429 10 H 3.962625 3.470299 2.134036 1.089334 2.184317 11 H 3.470299 3.962625 3.393821 2.184317 1.089334 12 H 2.187670 3.499467 3.922504 3.441429 2.129702 13 H 2.136046 3.489490 4.662631 4.872454 4.035178 14 H 3.489491 2.136046 2.692751 4.035178 4.872454 15 S 3.040795 3.040779 4.095749 4.869470 4.869482 16 O 3.970461 3.970434 5.194145 6.096673 6.096692 17 O 3.468378 3.468358 4.091251 4.610020 4.610038 18 H 2.152524 2.795298 4.242039 4.934439 4.607970 19 H 2.795299 2.152524 3.455820 4.607970 4.934439 6 7 8 9 10 6 C 0.000000 7 C 2.439402 0.000000 8 C 3.783751 2.953781 0.000000 9 H 3.922504 4.662940 2.633837 0.000000 10 H 3.393822 5.306176 4.570884 2.492649 0.000000 11 H 2.134036 4.570884 5.306176 4.305544 2.458722 12 H 1.090366 2.633837 4.662940 5.012528 4.305544 13 H 2.692751 1.081333 4.034823 5.614434 5.931075 14 H 4.662631 4.034823 1.081333 2.424776 4.753914 15 S 4.095776 2.890169 2.890144 4.568547 5.806729 16 O 5.194189 3.420456 3.420400 5.571031 7.063659 17 O 4.091290 3.680734 3.680705 4.564035 5.404864 18 H 3.455820 1.081690 2.735282 4.950228 6.018665 19 H 4.242039 2.735283 1.081690 3.714008 5.565111 11 12 13 14 15 11 H 0.000000 12 H 2.492649 0.000000 13 H 4.753914 2.424776 0.000000 14 H 5.931075 5.614435 5.115650 0.000000 15 S 5.806746 4.568591 3.545838 3.545798 0.000000 16 O 7.063688 5.571104 3.990192 3.990104 1.406450 17 O 5.404891 4.564098 4.208846 4.208798 1.403739 18 H 5.565112 3.714008 1.796363 3.762734 2.755318 19 H 6.018665 4.950228 3.762736 1.796363 2.755312 16 17 18 19 16 O 0.000000 17 O 2.650430 0.000000 18 H 2.850341 3.881245 0.000000 19 H 2.850304 3.881238 2.136826 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7347867 0.6480151 0.6285735 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5115199492 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.885957680941E-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 -0.000581436 -0.000010308 -0.000846449 2 6 -0.000581443 0.000010265 -0.000846460 3 6 -0.000256975 -0.000002556 -0.000271370 4 6 0.000147495 0.000010384 0.000436031 5 6 0.000147487 -0.000010368 0.000436017 6 6 -0.000256980 0.000002539 -0.000271382 7 6 -0.000912333 0.000094102 -0.001499605 8 6 -0.000912367 -0.000094184 -0.001499632 9 1 -0.000024512 -0.000000520 -0.000031671 10 1 0.000043558 -0.000002300 0.000079753 11 1 0.000043555 0.000002303 0.000079749 12 1 -0.000024514 0.000000518 -0.000031674 13 1 -0.000083817 0.000013221 -0.000166792 14 1 -0.000083822 -0.000013232 -0.000166796 15 16 0.001593704 -0.000000148 0.002599499 16 8 0.000399944 0.000000097 0.000696621 17 8 0.001500003 0.000000193 0.001538093 18 1 -0.000078773 0.000025880 -0.000116967 19 1 -0.000078775 -0.000025886 -0.000116966 ------------------------------------------------------------------- Cartesian Forces: Max 0.002599499 RMS 0.000644573 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 = 0.002803951 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 4.88538 # 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 -0.739231 -0.744223 -0.744457 2 6 0 -0.739205 0.744158 -0.744513 3 6 0 -1.871907 1.416251 -0.085154 4 6 0 -2.890355 0.729031 0.466535 5 6 0 -2.890383 -0.728929 0.466585 6 6 0 -1.871960 -1.416227 -0.085055 7 6 0 0.239562 -1.476194 -1.305756 8 6 0 0.239609 1.476053 -1.305876 9 1 0 -1.850174 2.506354 -0.076467 10 1 0 -3.735644 1.229411 0.937435 11 1 0 -3.735692 -1.229245 0.937518 12 1 0 -1.850269 -2.506330 -0.076292 13 1 0 0.253430 -2.557120 -1.284086 14 1 0 0.253514 2.556980 -1.284287 15 16 0 1.927442 0.000001 0.550760 16 8 0 3.129300 -0.000005 -0.179483 17 8 0 1.450552 0.000075 1.870941 18 1 0 1.069654 -1.065638 -1.864651 19 1 0 1.069680 1.065427 -1.864748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488381 0.000000 3 C 2.526912 1.472914 0.000000 4 C 2.874772 2.468666 1.346800 0.000000 5 C 2.468667 2.874772 2.437931 1.457960 0.000000 6 C 1.472914 2.526911 2.832477 2.437931 1.346800 7 C 1.344944 2.490570 3.783438 4.219054 3.673712 8 C 2.490570 1.344944 2.439720 3.673711 4.219054 9 H 3.499522 2.187664 1.090355 2.129720 3.441511 10 H 3.962636 3.470312 2.134037 1.089330 2.184322 11 H 3.470312 3.962636 3.393847 2.184322 1.089330 12 H 2.187664 3.499522 3.922650 3.441511 2.129720 13 H 2.136158 3.489255 4.662850 4.873074 4.036173 14 H 3.489255 2.136158 2.693807 4.036173 4.873073 15 S 3.056567 3.056552 4.104291 4.873371 4.873383 16 O 3.979772 3.979745 5.198725 6.097957 6.097977 17 O 3.491338 3.491318 4.107383 4.620304 4.620323 18 H 2.151791 2.793213 4.240184 4.933248 4.607595 19 H 2.793214 2.151791 3.455860 4.607594 4.933248 6 7 8 9 10 6 C 0.000000 7 C 2.439721 0.000000 8 C 3.783439 2.952247 0.000000 9 H 3.922650 4.662493 2.634418 0.000000 10 H 3.393848 5.306079 4.571204 2.492705 0.000000 11 H 2.134037 4.571205 5.306078 4.305583 2.458656 12 H 1.090355 2.634418 4.662493 5.012684 4.305583 13 H 2.693807 1.081232 4.033255 5.614469 5.931752 14 H 4.662850 4.033255 1.081232 2.426293 4.755194 15 S 4.104317 2.911141 2.911118 4.576636 5.807883 16 O 5.198769 3.434852 3.434796 5.575626 7.063032 17 O 4.107423 3.706383 3.706354 4.579151 5.411038 18 H 3.455860 1.081652 2.731556 4.947941 6.017460 19 H 4.240184 2.731557 1.081652 3.714804 5.565093 11 12 13 14 15 11 H 0.000000 12 H 2.492705 0.000000 13 H 4.755194 2.426293 0.000000 14 H 5.931752 5.614469 5.114100 0.000000 15 S 5.807901 4.576679 3.564806 3.564768 0.000000 16 O 7.063061 5.575699 4.003700 4.003612 1.406313 17 O 5.411066 4.579215 4.233975 4.233926 1.403675 18 H 5.565094 3.714804 1.796606 3.758493 2.775896 19 H 6.017460 4.947942 3.758494 1.796606 2.775890 16 17 18 19 16 O 0.000000 17 O 2.649987 0.000000 18 H 2.866620 3.903265 0.000000 19 H 2.866583 3.903257 2.131065 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7229651 0.6449755 0.6273708 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.2027078932 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.chk" B after Tr= -0.000316 0.000000 -0.000513 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.914654464543E-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=6.28D-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=8.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000548831 -0.000008569 -0.000799107 2 6 -0.000548835 0.000008525 -0.000799110 3 6 -0.000248008 -0.000005182 -0.000269147 4 6 0.000149142 0.000011104 0.000406367 5 6 0.000149135 -0.000011089 0.000406356 6 6 -0.000248015 0.000005164 -0.000269156 7 6 -0.000831702 0.000079146 -0.001352664 8 6 -0.000831721 -0.000079225 -0.001352673 9 1 -0.000024460 -0.000000809 -0.000032351 10 1 0.000043023 -0.000002355 0.000074322 11 1 0.000043021 0.000002358 0.000074320 12 1 -0.000024461 0.000000807 -0.000032352 13 1 -0.000075135 0.000010767 -0.000146235 14 1 -0.000075138 -0.000010776 -0.000146237 15 16 0.001400526 -0.000000151 0.002359356 16 8 0.000364557 0.000000101 0.000659041 17 8 0.001452622 0.000000192 0.001436791 18 1 -0.000072859 0.000021299 -0.000108762 19 1 -0.000072860 -0.000021305 -0.000108759 ------------------------------------------------------------------- Cartesian Forces: Max 0.002359356 RMS 0.000591688 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 = 0.002995533 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.12969 # 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 -0.744493 -0.744237 -0.752183 2 6 0 -0.744468 0.744171 -0.752239 3 6 0 -1.874216 1.416315 -0.087847 4 6 0 -2.888997 0.729053 0.470489 5 6 0 -2.889025 -0.728952 0.470539 6 6 0 -1.874270 -1.416291 -0.087748 7 6 0 0.231669 -1.475504 -1.318655 8 6 0 0.231716 1.475362 -1.318775 9 1 0 -1.852983 2.506427 -0.080312 10 1 0 -3.731499 1.229383 0.946403 11 1 0 -3.731547 -1.229216 0.946486 12 1 0 -1.853079 -2.506404 -0.080138 13 1 0 0.245033 -2.556406 -1.300368 14 1 0 0.245117 2.556265 -1.300569 15 16 0 1.932371 0.000000 0.559156 16 8 0 3.131902 -0.000004 -0.174731 17 8 0 1.461184 0.000076 1.881362 18 1 0 1.061487 -1.063058 -1.876496 19 1 0 1.061513 1.062845 -1.876593 --------------------------------------------------------------------- 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 2.874789 2.468664 1.346792 0.000000 5 C 2.468664 2.874788 2.437992 1.458006 0.000000 6 C 1.472931 2.526974 2.832606 2.437992 1.346792 7 C 1.344818 2.490106 3.783154 4.218966 3.673866 8 C 2.490106 1.344818 2.440004 3.673866 4.218966 9 H 3.499568 2.187656 1.090345 2.129733 3.441584 10 H 3.962647 3.470327 2.134038 1.089327 2.184327 11 H 3.470327 3.962647 3.393871 2.184327 1.089327 12 H 2.187656 3.499568 3.922783 3.441584 2.129733 13 H 2.136265 3.489036 4.663039 4.873636 4.037081 14 H 3.489036 2.136265 2.694764 4.037081 4.873636 15 S 3.072312 3.072298 4.112744 4.876984 4.876996 16 O 3.989207 3.989180 5.203338 6.099104 6.099124 17 O 3.514907 3.514887 4.124125 4.630987 4.631006 18 H 2.151114 2.791326 4.238503 4.932173 4.607249 19 H 2.791327 2.151114 3.455873 4.607249 4.932173 6 7 8 9 10 6 C 0.000000 7 C 2.440004 0.000000 8 C 3.783155 2.950866 0.000000 9 H 3.922783 4.662086 2.634930 0.000000 10 H 3.393871 5.305997 4.571499 2.492751 0.000000 11 H 2.134038 4.571500 5.305997 4.305618 2.458599 12 H 1.090345 2.634930 4.662086 5.012831 4.305618 13 H 2.694764 1.081139 4.031832 5.614489 5.932367 14 H 4.663039 4.031832 1.081139 2.427660 4.756362 15 S 4.112770 2.931838 2.931816 4.584758 5.808680 16 O 5.203383 3.449205 3.449148 5.580340 7.062196 17 O 4.124165 3.732178 3.732149 4.594961 5.417499 18 H 3.455873 1.081617 2.728213 4.945870 6.016374 19 H 4.238503 2.728214 1.081617 3.715487 5.565070 11 12 13 14 15 11 H 0.000000 12 H 2.492751 0.000000 13 H 4.756362 2.427661 0.000000 14 H 5.932367 5.614490 5.112671 0.000000 15 S 5.808698 4.584800 3.583316 3.583280 0.000000 16 O 7.062226 5.580414 4.016997 4.016908 1.406223 17 O 5.417528 4.595026 4.258877 4.258827 1.403655 18 H 5.565071 3.715487 1.796833 3.754684 2.796593 19 H 6.016374 4.945871 3.754685 1.796833 2.796588 16 17 18 19 16 O 0.000000 17 O 2.649306 0.000000 18 H 2.883176 3.925749 0.000000 19 H 2.883139 3.925741 2.125903 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7112603 0.6419503 0.6261551 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8944104746 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.chk" B after Tr= -0.000314 0.000000 -0.000503 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.941099020764E-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=6.51D-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=8.19D-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 -0.000515752 -0.000007306 -0.000749842 2 6 -0.000515751 0.000007261 -0.000749842 3 6 -0.000237194 -0.000007371 -0.000261424 4 6 0.000146904 0.000011597 0.000374221 5 6 0.000146896 -0.000011583 0.000374214 6 6 -0.000237201 0.000007351 -0.000261431 7 6 -0.000762217 0.000065477 -0.001225439 8 6 -0.000762224 -0.000065551 -0.001225434 9 1 -0.000023925 -0.000001074 -0.000031942 10 1 0.000041848 -0.000002379 0.000068514 11 1 0.000041847 0.000002381 0.000068512 12 1 -0.000023926 0.000001072 -0.000031943 13 1 -0.000068012 0.000008697 -0.000129160 14 1 -0.000068013 -0.000008705 -0.000129160 15 16 0.001245840 -0.000000155 0.002157309 16 8 0.000329146 0.000000103 0.000614360 17 8 0.001397066 0.000000192 0.001341173 18 1 -0.000067665 0.000017383 -0.000101344 19 1 -0.000067665 -0.000017390 -0.000101341 ------------------------------------------------------------------- Cartesian Forces: Max 0.002157309 RMS 0.000545073 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 = 0.003246545 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 5.37400 # 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 -0.749830 -0.744248 -0.760019 2 6 0 -0.749804 0.744182 -0.760075 3 6 0 -1.876579 1.416370 -0.090666 4 6 0 -2.887580 0.729073 0.474424 5 6 0 -2.887609 -0.728972 0.474474 6 6 0 -1.876632 -1.416347 -0.090567 7 6 0 0.223815 -1.474894 -1.331340 8 6 0 0.223861 1.474751 -1.331460 9 1 0 -1.855918 2.506493 -0.084375 10 1 0 -3.727234 1.229357 0.955385 11 1 0 -3.727282 -1.229190 0.955467 12 1 0 -1.856014 -2.506470 -0.084201 13 1 0 0.236760 -2.555762 -1.316001 14 1 0 0.236844 2.555620 -1.316202 15 16 0 1.937155 0.000000 0.567486 16 8 0 3.134433 -0.000003 -0.169967 17 8 0 1.472216 0.000078 1.891917 18 1 0 1.053243 -1.060758 -1.888444 19 1 0 1.053270 1.060545 -1.888541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488430 0.000000 3 C 2.527027 1.472945 0.000000 4 C 2.874805 2.468665 1.346785 0.000000 5 C 2.468665 2.874805 2.438044 1.458045 0.000000 6 C 1.472945 2.527027 2.832717 2.438044 1.346785 7 C 1.344706 2.489694 3.782900 4.218890 3.674006 8 C 2.489694 1.344706 2.440251 3.674006 4.218890 9 H 3.499606 2.187647 1.090337 2.129743 3.441647 10 H 3.962658 3.470343 2.134038 1.089323 2.184330 11 H 3.470344 3.962658 3.393890 2.184330 1.089323 12 H 2.187647 3.499606 3.922899 3.441647 2.129743 13 H 2.136366 3.488838 4.663205 4.874143 4.037901 14 H 3.488838 2.136366 2.695623 4.037901 4.874143 15 S 3.088052 3.088038 4.121145 4.880398 4.880410 16 O 3.998695 3.998667 5.207940 6.100118 6.100139 17 O 3.538965 3.538944 4.141370 4.642041 4.642061 18 H 2.150487 2.789624 4.236983 4.931200 4.606927 19 H 2.789625 2.150487 3.455861 4.606927 4.931200 6 7 8 9 10 6 C 0.000000 7 C 2.440251 0.000000 8 C 3.782900 2.949645 0.000000 9 H 3.922899 4.661722 2.635373 0.000000 10 H 3.393890 5.305928 4.571764 2.492789 0.000000 11 H 2.134038 4.571764 5.305927 4.305648 2.458548 12 H 1.090337 2.635373 4.661722 5.012963 4.305648 13 H 2.695623 1.081054 4.030563 5.614502 5.932922 14 H 4.663205 4.030563 1.081054 2.428881 4.757414 15 S 4.121171 2.952353 2.952332 4.592912 5.809224 16 O 5.207985 3.463494 3.463437 5.585111 7.061177 17 O 4.141411 3.758116 3.758086 4.611326 5.424251 18 H 3.455861 1.081585 2.725236 4.944003 6.015393 19 H 4.236984 2.725237 1.081585 3.716067 5.565036 11 12 13 14 15 11 H 0.000000 12 H 2.492789 0.000000 13 H 4.757414 2.428881 0.000000 14 H 5.932922 5.614502 5.111381 0.000000 15 S 5.809242 4.592954 3.601498 3.601463 0.000000 16 O 7.061207 5.585185 4.030113 4.030024 1.406169 17 O 5.424280 4.611393 4.283621 4.283570 1.403669 18 H 5.565036 3.716067 1.797045 3.751287 2.817464 19 H 6.015393 4.944003 3.751288 1.797045 2.817459 16 17 18 19 16 O 0.000000 17 O 2.648459 0.000000 18 H 2.899951 3.948676 0.000000 19 H 2.899913 3.948667 2.121303 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6996769 0.6389378 0.6249235 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.5867614387 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.965522174516E-02 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-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=8.67D-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 -0.000483117 -0.000006422 -0.000700274 2 6 -0.000483112 0.000006377 -0.000700269 3 6 -0.000225039 -0.000009050 -0.000249785 4 6 0.000141479 0.000011831 0.000340948 5 6 0.000141472 -0.000011820 0.000340944 6 6 -0.000225046 0.000009031 -0.000249790 7 6 -0.000702178 0.000053775 -0.001115309 8 6 -0.000702175 -0.000053846 -0.001115294 9 1 -0.000023004 -0.000001285 -0.000030716 10 1 0.000040147 -0.000002371 0.000062567 11 1 0.000040146 0.000002373 0.000062567 12 1 -0.000023004 0.000001283 -0.000030716 13 1 -0.000062091 0.000007013 -0.000114959 14 1 -0.000062091 -0.000007021 -0.000114956 15 16 0.001122972 -0.000000155 0.001987160 16 8 0.000294308 0.000000102 0.000565440 17 8 0.001336632 0.000000189 0.001251853 18 1 -0.000063149 0.000014134 -0.000094707 19 1 -0.000063149 -0.000014140 -0.000094704 ------------------------------------------------------------------- Cartesian Forces: Max 0.001987160 RMS 0.000503860 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 = 0.003515167 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 5.61831 # 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 -0.755217 -0.744256 -0.767915 2 6 0 -0.755192 0.744190 -0.767971 3 6 0 -1.878976 1.416417 -0.093566 4 6 0 -2.886135 0.729091 0.478292 5 6 0 -2.886164 -0.728989 0.478342 6 6 0 -1.879030 -1.416394 -0.093466 7 6 0 0.215977 -1.474359 -1.343845 8 6 0 0.216024 1.474216 -1.343964 9 1 0 -1.858933 2.506551 -0.088560 10 1 0 -3.722906 1.229335 0.964283 11 1 0 -3.722954 -1.229168 0.964366 12 1 0 -1.859029 -2.506528 -0.088385 13 1 0 0.228564 -2.555187 -1.331093 14 1 0 0.228648 2.555043 -1.331294 15 16 0 1.941849 -0.000001 0.575794 16 8 0 3.136869 -0.000003 -0.165258 17 8 0 1.483588 0.000080 1.902589 18 1 0 1.044906 -1.058713 -1.900510 19 1 0 1.044933 1.058499 -1.900606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488446 0.000000 3 C 2.527072 1.472958 0.000000 4 C 2.874821 2.468668 1.346777 0.000000 5 C 2.468668 2.874821 2.438088 1.458080 0.000000 6 C 1.472958 2.527072 2.832811 2.438088 1.346777 7 C 1.344606 2.489329 3.782674 4.218825 3.674129 8 C 2.489329 1.344606 2.440464 3.674129 4.218825 9 H 3.499637 2.187639 1.090330 2.129749 3.441701 10 H 3.962670 3.470360 2.134038 1.089319 2.184333 11 H 3.470360 3.962669 3.393906 2.184333 1.089319 12 H 2.187639 3.499637 3.923000 3.441701 2.129749 13 H 2.136461 3.488662 4.663350 4.874598 4.038636 14 H 3.488663 2.136461 2.696390 4.038636 4.874598 15 S 3.103810 3.103797 4.129527 4.883699 4.883711 16 O 4.008172 4.008144 5.212493 6.101009 6.101030 17 O 3.563408 3.563387 4.159024 4.653446 4.653466 18 H 2.149906 2.788091 4.235611 4.930317 4.606621 19 H 2.788092 2.149907 3.455827 4.606621 4.930317 6 7 8 9 10 6 C 0.000000 7 C 2.440464 0.000000 8 C 3.782674 2.948575 0.000000 9 H 3.923000 4.661399 2.635754 0.000000 10 H 3.393906 5.305867 4.571995 2.492821 0.000000 11 H 2.134038 4.571995 5.305867 4.305674 2.458503 12 H 1.090330 2.635754 4.661399 5.013079 4.305674 13 H 2.696390 1.080976 4.029442 5.614510 5.933420 14 H 4.663351 4.029442 1.080976 2.429966 4.758356 15 S 4.129552 2.972774 2.972753 4.601099 5.809616 16 O 5.212539 3.477701 3.477643 5.589877 7.060003 17 O 4.159066 3.784196 3.784165 4.628122 5.431304 18 H 3.455827 1.081554 2.722594 4.942322 6.014502 19 H 4.235612 2.722594 1.081554 3.716558 5.564985 11 12 13 14 15 11 H 0.000000 12 H 2.492821 0.000000 13 H 4.758357 2.429966 0.000000 14 H 5.933420 5.614510 5.110230 0.000000 15 S 5.809633 4.601140 3.619467 3.619433 0.000000 16 O 7.060033 5.589953 4.043065 4.042975 1.406140 17 O 5.431335 4.628191 4.308268 4.308215 1.403705 18 H 5.564985 3.716557 1.797243 3.748269 2.838567 19 H 6.014502 4.942323 3.748270 1.797243 2.838563 16 17 18 19 16 O 0.000000 17 O 2.647514 0.000000 18 H 2.916895 3.972032 0.000000 19 H 2.916857 3.972022 2.117212 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6882189 0.6359349 0.6236735 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2798403892 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.chk" B after Tr= -0.000314 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.988129162994E-02 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-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 -0.000451639 -0.000005809 -0.000651776 2 6 -0.000451633 0.000005765 -0.000651767 3 6 -0.000212044 -0.000010229 -0.000235680 4 6 0.000133608 0.000011790 0.000307734 5 6 0.000133601 -0.000011781 0.000307730 6 6 -0.000212051 0.000010210 -0.000235683 7 6 -0.000650111 0.000044123 -0.001019789 8 6 -0.000650103 -0.000044189 -0.001019769 9 1 -0.000021812 -0.000001427 -0.000028945 10 1 0.000038059 -0.000002334 0.000056700 11 1 0.000038057 0.000002336 0.000056699 12 1 -0.000021813 0.000001425 -0.000028947 13 1 -0.000057117 0.000005669 -0.000103099 14 1 -0.000057117 -0.000005676 -0.000103098 15 16 0.001025643 -0.000000160 0.001843152 16 8 0.000260704 0.000000105 0.000514870 17 8 0.001274261 0.000000188 0.001169263 18 1 -0.000059247 0.000011478 -0.000088799 19 1 -0.000059246 -0.000011484 -0.000088796 ------------------------------------------------------------------- Cartesian Forces: Max 0.001843152 RMS 0.000467342 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 = 0.003769408 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 5.86263 # 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 -0.760637 -0.744263 -0.775830 2 6 0 -0.760611 0.744195 -0.775886 3 6 0 -1.881393 1.416457 -0.096508 4 6 0 -2.884690 0.729106 0.482053 5 6 0 -2.884719 -0.729005 0.482103 6 6 0 -1.881447 -1.416434 -0.096409 7 6 0 0.208140 -1.473894 -1.356201 8 6 0 0.208186 1.473749 -1.356320 9 1 0 -1.861985 2.506601 -0.092781 10 1 0 -3.718568 1.229315 0.973018 11 1 0 -3.718617 -1.229148 0.973101 12 1 0 -1.862082 -2.506578 -0.092607 13 1 0 0.220409 -2.554676 -1.345736 14 1 0 0.220493 2.554532 -1.345937 15 16 0 1.946501 -0.000002 0.584115 16 8 0 3.139188 -0.000002 -0.160661 17 8 0 1.495252 0.000081 1.913362 18 1 0 1.036456 -1.056894 -1.912710 19 1 0 1.036483 1.056680 -1.912805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488458 0.000000 3 C 2.527109 1.472970 0.000000 4 C 2.874837 2.468674 1.346769 0.000000 5 C 2.468674 2.874837 2.438126 1.458111 0.000000 6 C 1.472970 2.527109 2.832890 2.438126 1.346769 7 C 1.344515 2.489009 3.782473 4.218766 3.674234 8 C 2.489009 1.344515 2.440646 3.674234 4.218766 9 H 3.499662 2.187631 1.090323 2.129752 3.441746 10 H 3.962680 3.470377 2.134038 1.089315 2.184335 11 H 3.470377 3.962680 3.393917 2.184335 1.089315 12 H 2.187631 3.499662 3.923084 3.441746 2.129752 13 H 2.136549 3.488508 4.663480 4.875006 4.039294 14 H 3.488508 2.136550 2.697076 4.039294 4.875006 15 S 3.119611 3.119598 4.137920 4.886965 4.886977 16 O 4.017586 4.017557 5.216963 6.101786 6.101807 17 O 3.588152 3.588130 4.177011 4.665192 4.665213 18 H 2.149367 2.786708 4.234371 4.929511 4.606327 19 H 2.786709 2.149367 3.455774 4.606327 4.929511 6 7 8 9 10 6 C 0.000000 7 C 2.440646 0.000000 8 C 3.782473 2.947643 0.000000 9 H 3.923084 4.661114 2.636081 0.000000 10 H 3.393917 5.305812 4.572195 2.492847 0.000000 11 H 2.134038 4.572195 5.305812 4.305694 2.458463 12 H 1.090323 2.636081 4.661114 5.013179 4.305694 13 H 2.697076 1.080903 4.028458 5.614516 5.933866 14 H 4.663480 4.028458 1.080903 2.430929 4.759197 15 S 4.137944 2.993174 2.993154 4.609318 5.809946 16 O 5.217009 3.491808 3.491749 5.594586 7.058702 17 O 4.177055 3.810420 3.810388 4.645244 5.438674 18 H 3.455774 1.081526 2.720250 4.940809 6.013687 19 H 4.234371 2.720250 1.081526 3.716971 5.564916 11 12 13 14 15 11 H 0.000000 12 H 2.492847 0.000000 13 H 4.759197 2.430929 0.000000 14 H 5.933866 5.614516 5.109209 0.000000 15 S 5.809963 4.609358 3.637318 3.637286 0.000000 16 O 7.058732 5.594663 4.055864 4.055774 1.406127 17 O 5.438706 4.645314 4.332866 4.332812 1.403753 18 H 5.564916 3.716971 1.797426 3.745588 2.859955 19 H 6.013687 4.940810 3.745589 1.797426 2.859951 16 17 18 19 16 O 0.000000 17 O 2.646526 0.000000 18 H 2.933970 3.995812 0.000000 19 H 2.933931 3.995801 2.113574 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6768903 0.6329387 0.6224020 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9736911435 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100910562053E-01 A.U. after 11 cycles NFock= 10 Conv=0.10D-07 -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= 56 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 -0.000421796 -0.000005435 -0.000605407 2 6 -0.000421789 0.000005393 -0.000605396 3 6 -0.000198807 -0.000010966 -0.000220434 4 6 0.000124088 0.000011522 0.000275611 5 6 0.000124083 -0.000011514 0.000275610 6 6 -0.000198815 0.000010947 -0.000220438 7 6 -0.000604807 0.000036334 -0.000936687 8 6 -0.000604794 -0.000036398 -0.000936661 9 1 -0.000020447 -0.000001503 -0.000026871 10 1 0.000035714 -0.000002270 0.000051069 11 1 0.000035713 0.000002272 0.000051069 12 1 -0.000020447 0.000001501 -0.000026872 13 1 -0.000052892 0.000004608 -0.000093134 14 1 -0.000052890 -0.000004614 -0.000093130 15 16 0.000948308 -0.000000165 0.001720282 16 8 0.000228857 0.000000104 0.000464920 17 8 0.001212472 0.000000189 0.001093515 18 1 -0.000055876 0.000009325 -0.000083525 19 1 -0.000055875 -0.000009331 -0.000083522 ------------------------------------------------------------------- Cartesian Forces: Max 0.001720282 RMS 0.000434958 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 = 0.003990331 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 6.10694 # 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 -0.766075 -0.744267 -0.783731 2 6 0 -0.766049 0.744199 -0.783787 3 6 0 -1.883817 1.416489 -0.099463 4 6 0 -2.883271 0.729120 0.485673 5 6 0 -2.883299 -0.729018 0.485723 6 6 0 -1.883871 -1.416466 -0.099364 7 6 0 0.200288 -1.473490 -1.368433 8 6 0 0.200334 1.473345 -1.368551 9 1 0 -1.865043 2.506642 -0.096974 10 1 0 -3.714267 1.229298 0.981524 11 1 0 -3.714316 -1.229129 0.981606 12 1 0 -1.865139 -2.506619 -0.096800 13 1 0 0.212269 -2.554226 -1.360005 14 1 0 0.212353 2.554081 -1.360205 15 16 0 1.951151 -0.000003 0.592477 16 8 0 3.141375 0.000000 -0.156220 17 8 0 1.507168 0.000083 1.924225 18 1 0 1.027879 -1.055276 -1.925057 19 1 0 1.027906 1.055060 -1.925151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488467 0.000000 3 C 2.527140 1.472982 0.000000 4 C 2.874852 2.468680 1.346762 0.000000 5 C 2.468681 2.874852 2.438157 1.458138 0.000000 6 C 1.472982 2.527140 2.832955 2.438157 1.346762 7 C 1.344433 2.488728 3.782295 4.218712 3.674322 8 C 2.488728 1.344433 2.440800 3.674322 4.218712 9 H 3.499682 2.187624 1.090317 2.129753 3.441784 10 H 3.962690 3.470393 2.134038 1.089311 2.184337 11 H 3.470393 3.962690 3.393925 2.184337 1.089311 12 H 2.187624 3.499682 3.923154 3.441784 2.129753 13 H 2.136633 3.488373 4.663595 4.875372 4.039881 14 H 3.488373 2.136633 2.697687 4.039881 4.875372 15 S 3.135474 3.135461 4.146349 4.890262 4.890273 16 O 4.026894 4.026865 5.221324 6.102459 6.102480 17 O 3.613131 3.613108 4.195271 4.677273 4.677294 18 H 2.148865 2.785460 4.233248 4.928771 4.606041 19 H 2.785461 2.148866 3.455706 4.606041 4.928771 6 7 8 9 10 6 C 0.000000 7 C 2.440800 0.000000 8 C 3.782295 2.946835 0.000000 9 H 3.923154 4.660863 2.636360 0.000000 10 H 3.393926 5.305760 4.572364 2.492869 0.000000 11 H 2.134038 4.572364 5.305760 4.305709 2.458427 12 H 1.090317 2.636360 4.660863 5.013261 4.305709 13 H 2.697687 1.080835 4.027597 5.614521 5.934264 14 H 4.663595 4.027597 1.080835 2.431784 4.759946 15 S 4.146373 3.013612 3.013593 4.617569 5.810292 16 O 5.221371 3.505799 3.505740 5.599195 7.057299 17 O 4.195315 3.836789 3.836755 4.662605 5.446378 18 H 3.455705 1.081499 2.718171 4.939447 6.012938 19 H 4.233248 2.718171 1.081499 3.717320 5.564829 11 12 13 14 15 11 H 0.000000 12 H 2.492869 0.000000 13 H 4.759946 2.431784 0.000000 14 H 5.934264 5.614521 5.108307 0.000000 15 S 5.810309 4.617608 3.655127 3.655096 0.000000 16 O 7.057330 5.599273 4.068517 4.068425 1.406123 17 O 5.446410 4.662677 4.357456 4.357399 1.403807 18 H 5.564829 3.717320 1.797597 3.743207 2.881668 19 H 6.012938 4.939447 3.743208 1.797596 2.881665 16 17 18 19 16 O 0.000000 17 O 2.645541 0.000000 18 H 2.951145 4.020009 0.000000 19 H 2.951106 4.019996 2.110337 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6656960 0.6299464 0.6211066 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6683477095 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102862156645E-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=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 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 -0.000393968 -0.000005206 -0.000561958 2 6 -0.000393967 0.000005162 -0.000561956 3 6 -0.000185786 -0.000011334 -0.000205056 4 6 0.000113622 0.000011061 0.000245332 5 6 0.000113617 -0.000011052 0.000245332 6 6 -0.000185796 0.000011315 -0.000205060 7 6 -0.000565220 0.000030119 -0.000864116 8 6 -0.000565198 -0.000030178 -0.000864075 9 1 -0.000019014 -0.000001517 -0.000024690 10 1 0.000033244 -0.000002187 0.000045810 11 1 0.000033242 0.000002189 0.000045808 12 1 -0.000019018 0.000001516 -0.000024691 13 1 -0.000049268 0.000003770 -0.000084690 14 1 -0.000049265 -0.000003775 -0.000084688 15 16 0.000886217 -0.000000178 0.001614331 16 8 0.000199270 0.000000113 0.000417352 17 8 0.001153205 0.000000189 0.001024608 18 1 -0.000052960 0.000007581 -0.000078801 19 1 -0.000052956 -0.000007588 -0.000078793 ------------------------------------------------------------------- Cartesian Forces: Max 0.001614331 RMS 0.000406239 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 = 0.004165552 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 6.35126 # 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 -0.771520 -0.744270 -0.791591 2 6 0 -0.771494 0.744202 -0.791647 3 6 0 -1.886240 1.416515 -0.102408 4 6 0 -2.881898 0.729132 0.489130 5 6 0 -2.881927 -0.729030 0.489180 6 6 0 -1.886294 -1.416492 -0.102309 7 6 0 0.192412 -1.473141 -1.380557 8 6 0 0.192459 1.472995 -1.380675 9 1 0 -1.868079 2.506675 -0.101091 10 1 0 -3.710039 1.229281 0.989752 11 1 0 -3.710088 -1.229113 0.989835 12 1 0 -1.868176 -2.506653 -0.100917 13 1 0 0.204123 -2.553829 -1.373955 14 1 0 0.204208 2.553683 -1.374154 15 16 0 1.955829 -0.000004 0.600898 16 8 0 3.143421 0.000001 -0.151964 17 8 0 1.519310 0.000085 1.935169 18 1 0 1.019164 -1.053835 -1.937557 19 1 0 1.019192 1.053619 -1.937650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488472 0.000000 3 C 2.527165 1.472994 0.000000 4 C 2.874866 2.468688 1.346755 0.000000 5 C 2.468688 2.874866 2.438182 1.458163 0.000000 6 C 1.472994 2.527165 2.833007 2.438182 1.346755 7 C 1.344358 2.488481 3.782138 4.218663 3.674394 8 C 2.488481 1.344358 2.440931 3.674394 4.218663 9 H 3.499696 2.187619 1.090312 2.129753 3.441815 10 H 3.962699 3.470408 2.134037 1.089307 2.184337 11 H 3.470408 3.962699 3.393930 2.184337 1.089307 12 H 2.187619 3.499696 3.923209 3.441815 2.129753 13 H 2.136710 3.488254 4.663698 4.875700 4.040404 14 H 3.488255 2.136710 2.698233 4.040404 4.875700 15 S 3.151411 3.151399 4.154835 4.893642 4.893653 16 O 4.036066 4.036036 5.225558 6.103041 6.103062 17 O 3.638294 3.638271 4.213758 4.689687 4.689709 18 H 2.148399 2.784332 4.232230 4.928089 4.605763 19 H 2.784332 2.148399 3.455624 4.605763 4.928090 6 7 8 9 10 6 C 0.000000 7 C 2.440931 0.000000 8 C 3.782138 2.946136 0.000000 9 H 3.923209 4.660642 2.636597 0.000000 10 H 3.393930 5.305712 4.572506 2.492888 0.000000 11 H 2.134037 4.572506 5.305711 4.305720 2.458394 12 H 1.090312 2.636598 4.660642 5.013327 4.305720 13 H 2.698233 1.080772 4.026846 5.614526 5.934619 14 H 4.663698 4.026846 1.080772 2.432545 4.760612 15 S 4.154858 3.034129 3.034111 4.625851 5.810715 16 O 5.225605 3.519665 3.519605 5.603671 7.055818 17 O 4.213804 3.863300 3.863264 4.680143 5.454432 18 H 3.455624 1.081474 2.716326 4.938219 6.012248 19 H 4.232230 2.716327 1.081474 3.717614 5.564725 11 12 13 14 15 11 H 0.000000 12 H 2.492888 0.000000 13 H 4.760612 2.432545 0.000000 14 H 5.934619 5.614526 5.107512 0.000000 15 S 5.810731 4.625889 3.672947 3.672917 0.000000 16 O 7.055850 5.603751 4.081027 4.080933 1.406121 17 O 5.454465 4.680218 4.382065 4.382005 1.403862 18 H 5.564725 3.717614 1.797754 3.741091 2.903731 19 H 6.012248 4.938220 3.741092 1.797754 2.903728 16 17 18 19 16 O 0.000000 17 O 2.644591 0.000000 18 H 2.968397 4.044613 0.000000 19 H 2.968356 4.044599 2.107454 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6546421 0.6269556 0.6197848 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3638501480 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104683353474E-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=6.32D-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= 56 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 -0.000368374 -0.000005103 -0.000521919 2 6 -0.000368365 0.000005062 -0.000521906 3 6 -0.000173420 -0.000011420 -0.000190345 4 6 0.000102847 0.000010485 0.000217449 5 6 0.000102842 -0.000010479 0.000217450 6 6 -0.000173429 0.000011403 -0.000190350 7 6 -0.000530498 0.000025198 -0.000800513 8 6 -0.000530469 -0.000025255 -0.000800471 9 1 -0.000017594 -0.000001489 -0.000022540 10 1 0.000030754 -0.000002090 0.000040990 11 1 0.000030753 0.000002091 0.000040990 12 1 -0.000017595 0.000001487 -0.000022541 13 1 -0.000046130 0.000003105 -0.000077479 14 1 -0.000046126 -0.000003110 -0.000077474 15 16 0.000835536 -0.000000187 0.001521952 16 8 0.000172253 0.000000116 0.000373453 17 8 0.001097856 0.000000191 0.000962299 18 1 -0.000050421 0.000006169 -0.000074525 19 1 -0.000050418 -0.000006174 -0.000074520 ------------------------------------------------------------------- Cartesian Forces: Max 0.001521952 RMS 0.000380790 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 = 0.004293597 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 6.59558 # 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 -0.776965 -0.744272 -0.799393 2 6 0 -0.776939 0.744203 -0.799449 3 6 0 -1.888655 1.416535 -0.105328 4 6 0 -2.880588 0.729143 0.492408 5 6 0 -2.880617 -0.729041 0.492458 6 6 0 -1.888709 -1.416513 -0.105229 7 6 0 0.184507 -1.472840 -1.392584 8 6 0 0.184554 1.472692 -1.392701 9 1 0 -1.871077 2.506700 -0.105099 10 1 0 -3.705915 1.229267 0.997672 11 1 0 -3.705964 -1.229098 0.997755 12 1 0 -1.871174 -2.506678 -0.104925 13 1 0 0.195961 -2.553480 -1.387627 14 1 0 0.196047 2.553333 -1.387825 15 16 0 1.960554 -0.000005 0.609389 16 8 0 3.145319 0.000002 -0.147911 17 8 0 1.531658 0.000088 1.946184 18 1 0 1.010307 -1.052552 -1.950209 19 1 0 1.010335 1.052334 -1.950301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488474 0.000000 3 C 2.527186 1.473006 0.000000 4 C 2.874880 2.468697 1.346747 0.000000 5 C 2.468697 2.874880 2.438203 1.458184 0.000000 6 C 1.473006 2.527185 2.833048 2.438203 1.346747 7 C 1.344289 2.488265 3.781998 4.218617 3.674452 8 C 2.488265 1.344289 2.441040 3.674452 4.218617 9 H 3.499706 2.187614 1.090307 2.129750 3.441840 10 H 3.962707 3.470423 2.134037 1.089302 2.184337 11 H 3.470423 3.962707 3.393932 2.184337 1.089302 12 H 2.187614 3.499706 3.923252 3.441840 2.129750 13 H 2.136782 3.488151 4.663790 4.875992 4.040870 14 H 3.488151 2.136782 2.698720 4.040870 4.875992 15 S 3.167430 3.167418 4.163390 4.897142 4.897153 16 O 4.045082 4.045052 5.229654 6.103542 6.103563 17 O 3.663606 3.663581 4.232443 4.702436 4.702459 18 H 2.147965 2.783311 4.231306 4.927462 4.605493 19 H 2.783312 2.147965 3.455534 4.605493 4.927462 6 7 8 9 10 6 C 0.000000 7 C 2.441040 0.000000 8 C 3.781998 2.945532 0.000000 9 H 3.923252 4.660448 2.636799 0.000000 10 H 3.393932 5.305665 4.572624 2.492904 0.000000 11 H 2.134037 4.572624 5.305665 4.305726 2.458364 12 H 1.090307 2.636799 4.660448 5.013378 4.305726 13 H 2.698720 1.080712 4.026192 5.614530 5.934936 14 H 4.663790 4.026192 1.080712 2.433221 4.761203 15 S 4.163413 3.054747 3.054730 4.634162 5.811260 16 O 5.229702 3.533396 3.533334 5.607994 7.054280 17 O 4.232490 3.889949 3.889911 4.697816 5.462850 18 H 3.455534 1.081450 2.714690 4.937112 6.011609 19 H 4.231307 2.714690 1.081450 3.717861 5.564609 11 12 13 14 15 11 H 0.000000 12 H 2.492904 0.000000 13 H 4.761203 2.433221 0.000000 14 H 5.934936 5.614530 5.106812 0.000000 15 S 5.811275 4.634199 3.690812 3.690784 0.000000 16 O 7.054312 5.608075 4.093394 4.093298 1.406120 17 O 5.462884 4.697893 4.406709 4.406647 1.403913 18 H 5.564609 3.717861 1.797899 3.739211 2.926152 19 H 6.011609 4.937113 3.739211 1.797899 2.926149 16 17 18 19 16 O 0.000000 17 O 2.643697 0.000000 18 H 2.985703 4.069611 0.000000 19 H 2.985660 4.069594 2.104886 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6437357 0.6239648 0.6184345 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0602556926 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106388536188E-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=6.32D-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=2.38D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.19D-05 Max=9.35D-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= 56 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 -0.000345139 -0.000005068 -0.000485572 2 6 -0.000345129 0.000005029 -0.000485558 3 6 -0.000161958 -0.000011301 -0.000176729 4 6 0.000092230 0.000009822 0.000192216 5 6 0.000092225 -0.000009817 0.000192216 6 6 -0.000161969 0.000011285 -0.000176733 7 6 -0.000499919 0.000021306 -0.000744566 8 6 -0.000499886 -0.000021361 -0.000744518 9 1 -0.000016243 -0.000001432 -0.000020522 10 1 0.000028343 -0.000001984 0.000036662 11 1 0.000028342 0.000001986 0.000036662 12 1 -0.000016244 0.000001431 -0.000020522 13 1 -0.000043391 0.000002579 -0.000071281 14 1 -0.000043387 -0.000002583 -0.000071275 15 16 0.000793338 -0.000000198 0.001440584 16 8 0.000147958 0.000000120 0.000333983 17 8 0.001047225 0.000000194 0.000906224 18 1 -0.000048200 0.000005024 -0.000070638 19 1 -0.000048196 -0.000005030 -0.000070632 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440584 RMS 0.000358257 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 = 0.004380475 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 6.83989 # 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 -0.782405 -0.744272 -0.807126 2 6 0 -0.782378 0.744202 -0.807181 3 6 0 -1.891061 1.416550 -0.108216 4 6 0 -2.879354 0.729152 0.495499 5 6 0 -2.879382 -0.729050 0.495549 6 6 0 -1.891116 -1.416528 -0.108118 7 6 0 0.176570 -1.472580 -1.404519 8 6 0 0.176618 1.472432 -1.404636 9 1 0 -1.874027 2.506719 -0.108983 10 1 0 -3.701912 1.229253 1.005269 11 1 0 -3.701962 -1.229084 1.005351 12 1 0 -1.874124 -2.506698 -0.108810 13 1 0 0.187778 -2.553173 -1.401050 14 1 0 0.187865 2.553025 -1.401247 15 16 0 1.965339 -0.000006 0.617953 16 8 0 3.147070 0.000004 -0.144066 17 8 0 1.544203 0.000090 1.957262 18 1 0 1.001309 -1.051408 -1.963004 19 1 0 1.001338 1.051189 -1.963095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488474 0.000000 3 C 2.527201 1.473018 0.000000 4 C 2.874892 2.468706 1.346740 0.000000 5 C 2.468706 2.874892 2.438219 1.458203 0.000000 6 C 1.473018 2.527201 2.833079 2.438219 1.346740 7 C 1.344227 2.488075 3.781875 4.218574 3.674499 8 C 2.488076 1.344227 2.441132 3.674499 4.218574 9 H 3.499712 2.187611 1.090302 2.129747 3.441860 10 H 3.962714 3.470437 2.134036 1.089297 2.184336 11 H 3.470437 3.962714 3.393932 2.184336 1.089297 12 H 2.187611 3.499712 3.923285 3.441860 2.129747 13 H 2.136849 3.488061 4.663872 4.876255 4.041285 14 H 3.488061 2.136849 2.699155 4.041285 4.876255 15 S 3.183532 3.183520 4.172023 4.900787 4.900797 16 O 4.053932 4.053902 5.233609 6.103973 6.103995 17 O 3.689040 3.689015 4.251306 4.715521 4.715544 18 H 2.147562 2.782388 4.230468 4.926883 4.605232 19 H 2.782389 2.147562 3.455436 4.605232 4.926883 6 7 8 9 10 6 C 0.000000 7 C 2.441132 0.000000 8 C 3.781875 2.945012 0.000000 9 H 3.923285 4.660277 2.636970 0.000000 10 H 3.393932 5.305621 4.572721 2.492918 0.000000 11 H 2.134036 4.572721 5.305621 4.305730 2.458337 12 H 1.090302 2.636970 4.660277 5.013416 4.305730 13 H 2.699155 1.080657 4.025622 5.614533 5.935218 14 H 4.663872 4.025622 1.080657 2.433822 4.761729 15 S 4.172045 3.075477 3.075461 4.642503 5.811956 16 O 5.233658 3.546987 3.546924 5.612154 7.052701 17 O 4.251355 3.916727 3.916687 4.715597 5.471642 18 H 3.455436 1.081428 2.713238 4.936114 6.011019 19 H 4.230469 2.713238 1.081428 3.718067 5.564482 11 12 13 14 15 11 H 0.000000 12 H 2.492918 0.000000 13 H 4.761729 2.433822 0.000000 14 H 5.935218 5.614534 5.106198 0.000000 15 S 5.811971 4.642538 3.708741 3.708713 0.000000 16 O 7.052734 5.612236 4.105622 4.105523 1.406116 17 O 5.471677 4.715676 4.431399 4.431334 1.403960 18 H 5.564482 3.718067 1.798033 3.737539 2.948922 19 H 6.011019 4.936114 3.737540 1.798033 2.948919 16 17 18 19 16 O 0.000000 17 O 2.642870 0.000000 18 H 3.003047 4.094981 0.000000 19 H 3.003003 4.094962 2.102597 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6329847 0.6209732 0.6170542 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7576409891 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.107990823242E-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 -0.000324261 -0.000005079 -0.000452939 2 6 -0.000324250 0.000005041 -0.000452924 3 6 -0.000151579 -0.000011045 -0.000164475 4 6 0.000082142 0.000009143 0.000169744 5 6 0.000082138 -0.000009139 0.000169744 6 6 -0.000151590 0.000011029 -0.000164479 7 6 -0.000472889 0.000018243 -0.000695242 8 6 -0.000472851 -0.000018295 -0.000695190 9 1 -0.000015003 -0.000001358 -0.000018699 10 1 0.000026067 -0.000001877 0.000032823 11 1 0.000026067 0.000001878 0.000032824 12 1 -0.000015005 0.000001357 -0.000018699 13 1 -0.000040981 0.000002155 -0.000065907 14 1 -0.000040977 -0.000002160 -0.000065901 15 16 0.000757428 -0.000000209 0.001368351 16 8 0.000126395 0.000000125 0.000299248 17 8 0.001001640 0.000000196 0.000855864 18 1 -0.000046247 0.000004092 -0.000067075 19 1 -0.000046243 -0.000004097 -0.000067070 ------------------------------------------------------------------- Cartesian Forces: Max 0.001368351 RMS 0.000338318 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 = 0.004436861 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 7.08421 # 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 -0.787837 -0.744271 -0.814782 2 6 0 -0.787810 0.744200 -0.814837 3 6 0 -1.893458 1.416561 -0.111069 4 6 0 -2.878201 0.729161 0.498402 5 6 0 -2.878229 -0.729059 0.498452 6 6 0 -1.893513 -1.416540 -0.110971 7 6 0 0.168604 -1.472357 -1.416365 8 6 0 0.168652 1.472208 -1.416481 9 1 0 -1.876925 2.506732 -0.112739 10 1 0 -3.698044 1.229240 1.012538 11 1 0 -3.698093 -1.229071 1.012620 12 1 0 -1.877023 -2.506711 -0.112565 13 1 0 0.179573 -2.552904 -1.414244 14 1 0 0.179660 2.552755 -1.414440 15 16 0 1.970188 -0.000008 0.626588 16 8 0 3.148678 0.000005 -0.140423 17 8 0 1.556937 0.000093 1.968394 18 1 0 0.992176 -1.050388 -1.975929 19 1 0 0.992206 1.050169 -1.976019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488471 0.000000 3 C 2.527213 1.473030 0.000000 4 C 2.874904 2.468716 1.346734 0.000000 5 C 2.468716 2.874904 2.438232 1.458219 0.000000 6 C 1.473030 2.527213 2.833101 2.438232 1.346734 7 C 1.344169 2.487909 3.781765 4.218535 3.674535 8 C 2.487909 1.344169 2.441208 3.674535 4.218534 9 H 3.499714 2.187609 1.090297 2.129743 3.441875 10 H 3.962720 3.470450 2.134036 1.089292 2.184334 11 H 3.470450 3.962720 3.393929 2.184334 1.089292 12 H 2.187609 3.499714 3.923307 3.441875 2.129743 13 H 2.136912 3.487982 4.663944 4.876489 4.041655 14 H 3.487982 2.136912 2.699543 4.041655 4.876489 15 S 3.199715 3.199704 4.180738 4.904589 4.904598 16 O 4.062616 4.062585 5.237426 6.104345 6.104368 17 O 3.714581 3.714554 4.270337 4.728939 4.728963 18 H 2.147187 2.781552 4.229708 4.926350 4.604981 19 H 2.781553 2.147188 3.455335 4.604981 4.926350 6 7 8 9 10 6 C 0.000000 7 C 2.441208 0.000000 8 C 3.781765 2.944566 0.000000 9 H 3.923307 4.660127 2.637114 0.000000 10 H 3.393929 5.305579 4.572801 2.492931 0.000000 11 H 2.134036 4.572801 5.305578 4.305730 2.458311 12 H 1.090297 2.637114 4.660127 5.013443 4.305730 13 H 2.699543 1.080605 4.025128 5.614536 5.935470 14 H 4.663945 4.025128 1.080605 2.434356 4.762195 15 S 4.180758 3.096317 3.096301 4.650874 5.812819 16 O 5.237476 3.560438 3.560373 5.616149 7.051095 17 O 4.270388 3.943625 3.943582 4.733473 5.480811 18 H 3.455335 1.081407 2.711949 4.935212 6.010474 19 H 4.229708 2.711950 1.081407 3.718239 5.564349 11 12 13 14 15 11 H 0.000000 12 H 2.492931 0.000000 13 H 4.762195 2.434356 0.000000 14 H 5.935470 5.614536 5.105659 0.000000 15 S 5.812833 4.650907 3.726738 3.726712 0.000000 16 O 7.051128 5.616232 4.117711 4.117610 1.406110 17 O 5.480848 4.733554 4.456138 4.456068 1.404001 18 H 5.564349 3.718239 1.798156 3.736053 2.972020 19 H 6.010475 4.935213 3.736054 1.798156 2.972017 16 17 18 19 16 O 0.000000 17 O 2.642111 0.000000 18 H 3.020415 4.120698 0.000000 19 H 3.020368 4.120677 2.100557 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6223966 0.6179805 0.6156426 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4560976091 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109502048218E-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=3.99D-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 -0.000305657 -0.000005114 -0.000423894 2 6 -0.000305645 0.000005077 -0.000423878 3 6 -0.000142347 -0.000010708 -0.000153666 4 6 0.000072821 0.000008481 0.000149967 5 6 0.000072816 -0.000008477 0.000149968 6 6 -0.000142357 0.000010693 -0.000153671 7 6 -0.000448915 0.000015833 -0.000651640 8 6 -0.000448873 -0.000015882 -0.000651585 9 1 -0.000013893 -0.000001280 -0.000017091 10 1 0.000023972 -0.000001771 0.000029458 11 1 0.000023971 0.000001773 0.000029458 12 1 -0.000013895 0.000001278 -0.000017092 13 1 -0.000038847 0.000001816 -0.000061227 14 1 -0.000038842 -0.000001820 -0.000061221 15 16 0.000726246 -0.000000223 0.001303814 16 8 0.000107449 0.000000130 0.000269198 17 8 0.000961025 0.000000201 0.000810685 18 1 -0.000044517 0.000003335 -0.000063794 19 1 -0.000044512 -0.000003340 -0.000063788 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303814 RMS 0.000320672 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 = 0.004475739 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 7.32852 # 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 -0.793261 -0.744268 -0.822361 2 6 0 -0.793234 0.744197 -0.822416 3 6 0 -1.895848 1.416568 -0.113889 4 6 0 -2.877133 0.729168 0.501121 5 6 0 -2.877162 -0.729066 0.501171 6 6 0 -1.895903 -1.416547 -0.113790 7 6 0 0.160609 -1.472166 -1.428121 8 6 0 0.160659 1.472016 -1.428236 9 1 0 -1.879773 2.506740 -0.116370 10 1 0 -3.694314 1.229229 1.019486 11 1 0 -3.694363 -1.229059 1.019569 12 1 0 -1.879871 -2.506719 -0.116196 13 1 0 0.171348 -2.552668 -1.427223 14 1 0 0.171436 2.552518 -1.427417 15 16 0 1.975102 -0.000009 0.635289 16 8 0 3.150147 0.000007 -0.136973 17 8 0 1.569855 0.000095 1.979573 18 1 0 0.982916 -1.049479 -1.988965 19 1 0 0.982947 1.049259 -1.989054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488465 0.000000 3 C 2.527221 1.473042 0.000000 4 C 2.874916 2.468727 1.346728 0.000000 5 C 2.468727 2.874916 2.438241 1.458234 0.000000 6 C 1.473042 2.527221 2.833115 2.438241 1.346728 7 C 1.344116 2.487762 3.781667 4.218498 3.674564 8 C 2.487762 1.344116 2.441271 3.674564 4.218498 9 H 3.499712 2.187607 1.090293 2.129738 3.441886 10 H 3.962726 3.470464 2.134037 1.089287 2.184332 11 H 3.470464 3.962726 3.393925 2.184332 1.089287 12 H 2.187607 3.499712 3.923321 3.441886 2.129738 13 H 2.136969 3.487912 4.664009 4.876699 4.041985 14 H 3.487912 2.136969 2.699889 4.041984 4.876699 15 S 3.215976 3.215965 4.189536 4.908552 4.908561 16 O 4.071139 4.071106 5.241111 6.104666 6.104689 17 O 3.740218 3.740190 4.289531 4.742686 4.742711 18 H 2.146840 2.780795 4.229017 4.925860 4.604741 19 H 2.780796 2.146841 3.455231 4.604742 4.925860 6 7 8 9 10 6 C 0.000000 7 C 2.441271 0.000000 8 C 3.781667 2.944182 0.000000 9 H 3.923321 4.659994 2.637235 0.000000 10 H 3.393925 5.305539 4.572866 2.492942 0.000000 11 H 2.134037 4.572866 5.305539 4.305727 2.458287 12 H 1.090293 2.637235 4.659994 5.013459 4.305727 13 H 2.699889 1.080556 4.024698 5.614538 5.935694 14 H 4.664009 4.024698 1.080556 2.434830 4.762610 15 S 4.189556 3.117257 3.117242 4.659275 5.813855 16 O 5.241162 3.573750 3.573683 5.619984 7.049470 17 O 4.289583 3.970630 3.970584 4.751439 5.490356 18 H 3.455231 1.081387 2.710804 4.934399 6.009972 19 H 4.229017 2.710805 1.081387 3.718381 5.564213 11 12 13 14 15 11 H 0.000000 12 H 2.492942 0.000000 13 H 4.762610 2.434831 0.000000 14 H 5.935694 5.614538 5.105185 0.000000 15 S 5.813868 4.659307 3.744803 3.744777 0.000000 16 O 7.049504 5.620070 4.129665 4.129561 1.406101 17 O 5.490394 4.751524 4.480924 4.480849 1.404038 18 H 5.564213 3.718381 1.798270 3.734731 2.995418 19 H 6.009972 4.934399 3.734732 1.798269 2.995415 16 17 18 19 16 O 0.000000 17 O 2.641417 0.000000 18 H 3.037793 4.146733 0.000000 19 H 3.037744 4.146710 2.098738 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6119787 0.6149868 0.6141991 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.1557278901 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110932744547E-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=2.54D-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 -0.000289167 -0.000005151 -0.000398176 2 6 -0.000289150 0.000005115 -0.000398151 3 6 -0.000134251 -0.000010331 -0.000144274 4 6 0.000064398 0.000007865 0.000132718 5 6 0.000064393 -0.000007865 0.000132718 6 6 -0.000134263 0.000010319 -0.000144280 7 6 -0.000427574 0.000013941 -0.000613006 8 6 -0.000427539 -0.000013986 -0.000612962 9 1 -0.000012919 -0.000001203 -0.000015698 10 1 0.000022082 -0.000001673 0.000026527 11 1 0.000022082 0.000001673 0.000026527 12 1 -0.000012919 0.000001201 -0.000015699 13 1 -0.000036940 0.000001542 -0.000057125 14 1 -0.000036938 -0.000001546 -0.000057120 15 16 0.000698681 -0.000000232 0.001245872 16 8 0.000090913 0.000000127 0.000243535 17 8 0.000925042 0.000000209 0.000770104 18 1 -0.000042967 0.000002719 -0.000060758 19 1 -0.000042964 -0.000002722 -0.000060754 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245872 RMS 0.000305035 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 = 0.004508976 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 7.57284 # 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 -0.798679 -0.744264 -0.829864 2 6 0 -0.798651 0.744193 -0.829918 3 6 0 -1.898233 1.416572 -0.116678 4 6 0 -2.876150 0.729174 0.503665 5 6 0 -2.876179 -0.729072 0.503715 6 6 0 -1.898288 -1.416551 -0.116579 7 6 0 0.152591 -1.472001 -1.439786 8 6 0 0.152641 1.471850 -1.439900 9 1 0 -1.882575 2.506744 -0.119888 10 1 0 -3.690720 1.229218 1.026128 11 1 0 -3.690770 -1.229048 1.026211 12 1 0 -1.882673 -2.506723 -0.119714 13 1 0 0.163108 -2.552460 -1.439996 14 1 0 0.163197 2.552309 -1.440189 15 16 0 1.980077 -0.000011 0.644049 16 8 0 3.151486 0.000009 -0.133699 17 8 0 1.582955 0.000099 1.990788 18 1 0 0.973540 -1.048667 -2.002093 19 1 0 0.973571 1.048445 -2.002181 --------------------------------------------------------------------- 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 2.874928 2.468739 1.346723 0.000000 5 C 2.468739 2.874928 2.438248 1.458247 0.000000 6 C 1.473053 2.527225 2.833123 2.438248 1.346723 7 C 1.344068 2.487633 3.781580 4.218465 3.674586 8 C 2.487633 1.344068 2.441323 3.674586 4.218465 9 H 3.499707 2.187606 1.090289 2.129733 3.441894 10 H 3.962732 3.470478 2.134037 1.089282 2.184329 11 H 3.470478 3.962732 3.393919 2.184329 1.089282 12 H 2.187606 3.499707 3.923327 3.441894 2.129733 13 H 2.137022 3.487850 4.664066 4.876887 4.042279 14 H 3.487850 2.137022 2.700199 4.042279 4.876887 15 S 3.232308 3.232298 4.198417 4.912674 4.912683 16 O 4.079508 4.079475 5.244674 6.104941 6.104965 17 O 3.765944 3.765915 4.308884 4.756754 4.756780 18 H 2.146518 2.780108 4.228389 4.925409 4.604514 19 H 2.780109 2.146518 3.455126 4.604514 4.925409 6 7 8 9 10 6 C 0.000000 7 C 2.441323 0.000000 8 C 3.781580 2.943851 0.000000 9 H 3.923327 4.659876 2.637336 0.000000 10 H 3.393919 5.305502 4.572919 2.492953 0.000000 11 H 2.134037 4.572919 5.305502 4.305722 2.458265 12 H 1.090289 2.637336 4.659876 5.013467 4.305722 13 H 2.700199 1.080510 4.024324 5.614539 5.935894 14 H 4.664066 4.024324 1.080510 2.435253 4.762979 15 S 4.198436 3.138285 3.138270 4.667708 5.815061 16 O 5.244726 3.586927 3.586858 5.623671 7.047832 17 O 4.308939 3.997732 3.997683 4.769499 5.500269 18 H 3.455126 1.081369 2.709786 4.933663 6.009509 19 H 4.228389 2.709787 1.081369 3.718499 5.564076 11 12 13 14 15 11 H 0.000000 12 H 2.492953 0.000000 13 H 4.762979 2.435253 0.000000 14 H 5.935894 5.614539 5.104768 0.000000 15 S 5.815074 4.667739 3.762927 3.762903 0.000000 16 O 7.047867 5.623759 4.141487 4.141379 1.406090 17 O 5.500308 4.769587 4.505752 4.505674 1.404070 18 H 5.564076 3.718499 1.798373 3.733553 3.019083 19 H 6.009510 4.933664 3.733553 1.798373 3.019080 16 17 18 19 16 O 0.000000 17 O 2.640783 0.000000 18 H 3.055170 4.173056 0.000000 19 H 3.055119 4.173030 2.097112 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6017366 0.6127235 0.6119929 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8566407602 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112292157939E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-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 -0.000274609 -0.000005182 -0.000375478 2 6 -0.000274600 0.000005151 -0.000375464 3 6 -0.000127176 -0.000009949 -0.000136161 4 6 0.000056900 0.000007291 0.000117752 5 6 0.000056895 -0.000007291 0.000117750 6 6 -0.000127186 0.000009932 -0.000136166 7 6 -0.000408472 0.000012448 -0.000578655 8 6 -0.000408435 -0.000012491 -0.000578604 9 1 -0.000012075 -0.000001132 -0.000014508 10 1 0.000020397 -0.000001579 0.000023994 11 1 0.000020398 0.000001579 0.000023995 12 1 -0.000012076 0.000001130 -0.000014508 13 1 -0.000035240 0.000001321 -0.000053529 14 1 -0.000035235 -0.000001325 -0.000053524 15 16 0.000673960 -0.000000249 0.001193644 16 8 0.000076534 0.000000134 0.000221777 17 8 0.000893159 0.000000215 0.000733566 18 1 -0.000041571 0.000002219 -0.000057943 19 1 -0.000041567 -0.000002224 -0.000057937 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193644 RMS 0.000291137 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 = 0.004542039 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 7.81715 # 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 -0.804091 -0.744260 -0.837294 2 6 0 -0.804064 0.744188 -0.837348 3 6 0 -1.900617 1.416573 -0.119442 4 6 0 -2.875250 0.729180 0.506042 5 6 0 -2.875278 -0.729078 0.506092 6 6 0 -1.900672 -1.416552 -0.119344 7 6 0 0.144552 -1.471859 -1.451359 8 6 0 0.144603 1.471707 -1.451471 9 1 0 -1.885338 2.506744 -0.123305 10 1 0 -3.687257 1.229208 1.032483 11 1 0 -3.687306 -1.229037 1.032567 12 1 0 -1.885437 -2.506724 -0.123132 13 1 0 0.154856 -2.552276 -1.452575 14 1 0 0.154947 2.552124 -1.452767 15 16 0 1.985110 -0.000013 0.652859 16 8 0 3.152702 0.000011 -0.130584 17 8 0 1.596233 0.000102 2.002033 18 1 0 0.964060 -1.047940 -2.015292 19 1 0 0.964092 1.047717 -2.015378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488447 0.000000 3 C 2.527227 1.473065 0.000000 4 C 2.874939 2.468752 1.346718 0.000000 5 C 2.468752 2.874939 2.438252 1.458258 0.000000 6 C 1.473065 2.527227 2.833125 2.438252 1.346718 7 C 1.344024 2.487517 3.781502 4.218435 3.674604 8 C 2.487517 1.344024 2.441365 3.674604 4.218435 9 H 3.499700 2.187605 1.090285 2.129727 3.441898 10 H 3.962737 3.470492 2.134039 1.089277 2.184326 11 H 3.470492 3.962737 3.393912 2.184326 1.089277 12 H 2.187605 3.499700 3.923328 3.441898 2.129727 13 H 2.137072 3.487794 4.664116 4.877056 4.042542 14 H 3.487794 2.137072 2.700476 4.042542 4.877056 15 S 3.248708 3.248699 4.207379 4.916947 4.916956 16 O 4.087736 4.087702 5.248124 6.105176 6.105201 17 O 3.791756 3.791725 4.328396 4.771132 4.771159 18 H 2.146219 2.779484 4.227817 4.924995 4.604299 19 H 2.779485 2.146220 3.455023 4.604299 4.924995 6 7 8 9 10 6 C 0.000000 7 C 2.441365 0.000000 8 C 3.781502 2.943566 0.000000 9 H 3.923328 4.659770 2.637420 0.000000 10 H 3.393912 5.305468 4.572962 2.492962 0.000000 11 H 2.134039 4.572962 5.305468 4.305716 2.458245 12 H 1.090285 2.637420 4.659770 5.013468 4.305716 13 H 2.700476 1.080467 4.023997 5.614538 5.936074 14 H 4.664116 4.023997 1.080467 2.435629 4.763308 15 S 4.207397 3.159386 3.159372 4.676177 5.816429 16 O 5.248178 3.599974 3.599902 5.627220 7.046182 17 O 4.328452 4.024918 4.024866 4.787657 5.510535 18 H 3.455023 1.081351 2.708879 4.932996 6.009083 19 H 4.227818 2.708880 1.081351 3.718595 5.563941 11 12 13 14 15 11 H 0.000000 12 H 2.492962 0.000000 13 H 4.763308 2.435629 0.000000 14 H 5.936074 5.614538 5.104400 0.000000 15 S 5.816441 4.676205 3.781102 3.781079 0.000000 16 O 7.046218 5.627310 4.153181 4.153069 1.406077 17 O 5.510575 4.787748 4.530620 4.530537 1.404100 18 H 5.563941 3.718595 1.798468 3.732500 3.042979 19 H 6.009083 4.932997 3.732501 1.798468 3.042976 16 17 18 19 16 O 0.000000 17 O 2.640199 0.000000 18 H 3.072536 4.199635 0.000000 19 H 3.072483 4.199606 2.095657 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5916750 0.6112159 0.6089995 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.5589447851 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113588282665E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-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 -0.000261714 -0.000005207 -0.000355418 2 6 -0.000261701 0.000005173 -0.000355403 3 6 -0.000121052 -0.000009576 -0.000129167 4 6 0.000050333 0.000006804 0.000104792 5 6 0.000050332 -0.000006804 0.000104797 6 6 -0.000121064 0.000009562 -0.000129179 7 6 -0.000391314 0.000011276 -0.000548006 8 6 -0.000391273 -0.000011317 -0.000547954 9 1 -0.000011348 -0.000001068 -0.000013499 10 1 0.000018909 -0.000001496 0.000021800 11 1 0.000018909 0.000001497 0.000021800 12 1 -0.000011349 0.000001066 -0.000013500 13 1 -0.000033701 0.000001143 -0.000050348 14 1 -0.000033697 -0.000001146 -0.000050341 15 16 0.000651481 -0.000000267 0.001146344 16 8 0.000064004 0.000000142 0.000203437 17 8 0.000864829 0.000000222 0.000700489 18 1 -0.000040294 0.000001815 -0.000055325 19 1 -0.000040289 -0.000001819 -0.000055320 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146344 RMS 0.000278730 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 = 0.004589821 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 8.06147 # 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 -0.809501 -0.744254 -0.844656 2 6 0 -0.809473 0.744181 -0.844710 3 6 0 -1.903002 1.416571 -0.122188 4 6 0 -2.874426 0.729185 0.508266 5 6 0 -2.874455 -0.729082 0.508316 6 6 0 -1.903058 -1.416551 -0.122090 7 6 0 0.136497 -1.471736 -1.462839 8 6 0 0.136548 1.471583 -1.462950 9 1 0 -1.888069 2.506741 -0.126638 10 1 0 -3.683916 1.229198 1.038573 11 1 0 -3.683965 -1.229028 1.038656 12 1 0 -1.888168 -2.506722 -0.126465 13 1 0 0.146599 -2.552113 -1.464968 14 1 0 0.146690 2.551960 -1.465158 15 16 0 1.990194 -0.000015 0.661713 16 8 0 3.153803 0.000013 -0.127610 17 8 0 1.609686 0.000106 2.013300 18 1 0 0.954488 -1.047287 -2.028541 19 1 0 0.954521 1.047063 -2.028626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488435 0.000000 3 C 2.527226 1.473076 0.000000 4 C 2.874950 2.468765 1.346714 0.000000 5 C 2.468765 2.874950 2.438255 1.458267 0.000000 6 C 1.473076 2.527226 2.833122 2.438255 1.346714 7 C 1.343983 2.487414 3.781431 4.218408 3.674618 8 C 2.487414 1.343983 2.441400 3.674618 4.218407 9 H 3.499690 2.187605 1.090281 2.129721 3.441901 10 H 3.962742 3.470507 2.134040 1.089271 2.184322 11 H 3.470507 3.962742 3.393904 2.184322 1.089271 12 H 2.187605 3.499690 3.923323 3.441901 2.129721 13 H 2.137117 3.487743 4.664159 4.877209 4.042779 14 H 3.487743 2.137117 2.700725 4.042779 4.877209 15 S 3.265169 3.265160 4.216419 4.921362 4.921370 16 O 4.095835 4.095800 5.251471 6.105373 6.105398 17 O 3.817649 3.817617 4.348064 4.785806 4.785834 18 H 2.145942 2.778915 4.227296 4.924614 4.604096 19 H 2.778916 2.145943 3.454922 4.604097 4.924615 6 7 8 9 10 6 C 0.000000 7 C 2.441400 0.000000 8 C 3.781431 2.943319 0.000000 9 H 3.923323 4.659675 2.637491 0.000000 10 H 3.393904 5.305437 4.572998 2.492970 0.000000 11 H 2.134040 4.572998 5.305436 4.305708 2.458226 12 H 1.090281 2.637491 4.659676 5.013463 4.305708 13 H 2.700725 1.080427 4.023709 5.614536 5.936234 14 H 4.664159 4.023709 1.080427 2.435965 4.763603 15 S 4.216436 3.180547 3.180534 4.684682 5.817947 16 O 5.251526 3.612897 3.612821 5.630645 7.044521 17 O 4.348123 4.052178 4.052122 4.805917 5.521139 18 H 3.454921 1.081335 2.708066 4.932391 6.008690 19 H 4.227296 2.708067 1.081335 3.718674 5.563810 11 12 13 14 15 11 H 0.000000 12 H 2.492970 0.000000 13 H 4.763603 2.435965 0.000000 14 H 5.936234 5.614536 5.104074 0.000000 15 S 5.817958 4.684708 3.799319 3.799298 0.000000 16 O 7.044558 5.630737 4.164752 4.164636 1.406064 17 O 5.521181 4.806013 4.555523 4.555435 1.404127 18 H 5.563810 3.718674 1.798556 3.731557 3.067072 19 H 6.008691 4.932391 3.731557 1.798555 3.067069 16 17 18 19 16 O 0.000000 17 O 2.639658 0.000000 18 H 3.089881 4.226440 0.000000 19 H 3.089825 4.226408 2.094350 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5817970 0.6096767 0.6060076 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2627459833 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114827923514E-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=6.37D-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 -0.000250279 -0.000005204 -0.000337623 2 6 -0.000250271 0.000005173 -0.000337605 3 6 -0.000115717 -0.000009223 -0.000123164 4 6 0.000044632 0.000006363 0.000093593 5 6 0.000044628 -0.000006365 0.000093592 6 6 -0.000115729 0.000009209 -0.000123171 7 6 -0.000375756 0.000010350 -0.000520499 8 6 -0.000375712 -0.000010389 -0.000520441 9 1 -0.000010724 -0.000001014 -0.000012643 10 1 0.000017605 -0.000001420 0.000019897 11 1 0.000017604 0.000001420 0.000019897 12 1 -0.000010726 0.000001012 -0.000012644 13 1 -0.000032308 0.000000999 -0.000047519 14 1 -0.000032303 -0.000001002 -0.000047514 15 16 0.000630778 -0.000000284 0.001103275 16 8 0.000053044 0.000000149 0.000187977 17 8 0.000839458 0.000000230 0.000670348 18 1 -0.000039114 0.000001485 -0.000052882 19 1 -0.000039109 -0.000001489 -0.000052875 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103275 RMS 0.000267577 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 = 0.000000014 at pt 45 Maximum DWI gradient std dev = 0.004653440 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 8.30579 # 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 -0.814909 -0.744247 -0.851956 2 6 0 -0.814881 0.744174 -0.852010 3 6 0 -1.905392 1.416568 -0.124921 4 6 0 -2.873674 0.729189 0.510348 5 6 0 -2.873703 -0.729086 0.510398 6 6 0 -1.905447 -1.416548 -0.124822 7 6 0 0.128429 -1.471628 -1.474227 8 6 0 0.128482 1.471474 -1.474337 9 1 0 -1.890774 2.506736 -0.129901 10 1 0 -3.680686 1.229190 1.044419 11 1 0 -3.680736 -1.229019 1.044502 12 1 0 -1.890874 -2.506717 -0.129728 13 1 0 0.138340 -2.551968 -1.477185 14 1 0 0.138433 2.551814 -1.477373 15 16 0 1.995323 -0.000018 0.670604 16 8 0 3.154797 0.000016 -0.124760 17 8 0 1.623309 0.000109 2.024581 18 1 0 0.944837 -1.046697 -2.041823 19 1 0 0.944871 1.046473 -2.041906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488421 0.000000 3 C 2.527222 1.473087 0.000000 4 C 2.874961 2.468779 1.346710 0.000000 5 C 2.468779 2.874961 2.438255 1.458275 0.000000 6 C 1.473087 2.527222 2.833115 2.438255 1.346710 7 C 1.343946 2.487321 3.781366 4.218383 3.674629 8 C 2.487321 1.343946 2.441430 3.674629 4.218383 9 H 3.499677 2.187605 1.090278 2.129715 3.441901 10 H 3.962747 3.470521 2.134042 1.089266 2.184318 11 H 3.470521 3.962747 3.393895 2.184318 1.089266 12 H 2.187605 3.499677 3.923314 3.441901 2.129715 13 H 2.137159 3.487696 4.664197 4.877346 4.042993 14 H 3.487696 2.137159 2.700950 4.042993 4.877346 15 S 3.281687 3.281679 4.225535 4.925907 4.925914 16 O 4.103816 4.103779 5.254724 6.105532 6.105557 17 O 3.843623 3.843588 4.367887 4.800762 4.800791 18 H 2.145685 2.778396 4.226818 4.924264 4.603907 19 H 2.778397 2.145686 3.454823 4.603907 4.924265 6 7 8 9 10 6 C 0.000000 7 C 2.441430 0.000000 8 C 3.781366 2.943102 0.000000 9 H 3.923315 4.659589 2.637550 0.000000 10 H 3.393895 5.305407 4.573028 2.492977 0.000000 11 H 2.134042 4.573029 5.305407 4.305699 2.458208 12 H 1.090278 2.637550 4.659590 5.013453 4.305699 13 H 2.700950 1.080389 4.023455 5.614532 5.936379 14 H 4.664197 4.023455 1.080390 2.436267 4.763868 15 S 4.225550 3.201754 3.201743 4.693226 5.819602 16 O 5.254781 3.625700 3.625621 5.633956 7.042845 17 O 4.367948 4.079501 4.079442 4.824287 5.532063 18 H 3.454823 1.081320 2.707335 4.931838 6.008329 19 H 4.226819 2.707336 1.081320 3.718739 5.563683 11 12 13 14 15 11 H 0.000000 12 H 2.492977 0.000000 13 H 4.763868 2.436267 0.000000 14 H 5.936379 5.614532 5.103781 0.000000 15 S 5.819612 4.693250 3.817569 3.817550 0.000000 16 O 7.042883 5.634051 4.176205 4.176085 1.406052 17 O 5.532106 4.824387 4.580458 4.580364 1.404154 18 H 5.563683 3.718739 1.798636 3.730707 3.091330 19 H 6.008329 4.931839 3.730708 1.798636 3.091327 16 17 18 19 16 O 0.000000 17 O 2.639151 0.000000 18 H 3.107196 4.253442 0.000000 19 H 3.107136 4.253407 2.093171 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5721045 0.6081068 0.6030183 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9681457075 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.chk" B after Tr= -0.000360 0.000000 -0.000499 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116016781894E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-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=5.33D-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 -0.000240048 -0.000005195 -0.000321740 2 6 -0.000240033 0.000005164 -0.000321719 3 6 -0.000111055 -0.000008899 -0.000117945 4 6 0.000039712 0.000006004 0.000083862 5 6 0.000039709 -0.000006006 0.000083863 6 6 -0.000111064 0.000008885 -0.000117954 7 6 -0.000361542 0.000009616 -0.000495624 8 6 -0.000361497 -0.000009652 -0.000495568 9 1 -0.000010186 -0.000000966 -0.000011919 10 1 0.000016462 -0.000001356 0.000018239 11 1 0.000016463 0.000001357 0.000018240 12 1 -0.000010187 0.000000965 -0.000011919 13 1 -0.000031028 0.000000884 -0.000044991 14 1 -0.000031023 -0.000000887 -0.000044983 15 16 0.000611471 -0.000000306 0.001063797 16 8 0.000043366 0.000000157 0.000174890 17 8 0.000816493 0.000000240 0.000642649 18 1 -0.000038009 0.000001221 -0.000050591 19 1 -0.000038004 -0.000001225 -0.000050586 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063797 RMS 0.000257465 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 = 0.004738266 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 8.55010 # 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 -0.820319 -0.744239 -0.859199 2 6 0 -0.820290 0.744165 -0.859252 3 6 0 -1.907788 1.416563 -0.127645 4 6 0 -2.872988 0.729192 0.512299 5 6 0 -2.873017 -0.729090 0.512349 6 6 0 -1.907844 -1.416543 -0.127547 7 6 0 0.120352 -1.471532 -1.485523 8 6 0 0.120406 1.471378 -1.485631 9 1 0 -1.893462 2.506729 -0.133108 10 1 0 -3.677558 1.229181 1.050042 11 1 0 -3.677607 -1.229010 1.050126 12 1 0 -1.893562 -2.506710 -0.132935 13 1 0 0.130084 -2.551836 -1.489234 14 1 0 0.130179 2.551681 -1.489420 15 16 0 2.000491 -0.000020 0.679526 16 8 0 3.155687 0.000019 -0.122017 17 8 0 1.637098 0.000114 2.035870 18 1 0 0.935117 -1.046163 -2.055120 19 1 0 0.935153 1.045938 -2.055201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488405 0.000000 3 C 2.527217 1.473098 0.000000 4 C 2.874971 2.468794 1.346707 0.000000 5 C 2.468794 2.874971 2.438255 1.458282 0.000000 6 C 1.473098 2.527217 2.833105 2.438255 1.346707 7 C 1.343912 2.487235 3.781306 4.218361 3.674639 8 C 2.487235 1.343912 2.441454 3.674639 4.218361 9 H 3.499663 2.187605 1.090275 2.129709 3.441899 10 H 3.962752 3.470536 2.134044 1.089261 2.184314 11 H 3.470536 3.962752 3.393886 2.184314 1.089261 12 H 2.187605 3.499663 3.923302 3.441899 2.129709 13 H 2.137198 3.487652 4.664229 4.877471 4.043187 14 H 3.487652 2.137199 2.701154 4.043187 4.877471 15 S 3.298257 3.298250 4.234723 4.930569 4.930575 16 O 4.111688 4.111650 5.257890 6.105651 6.105677 17 O 3.869674 3.869638 4.387863 4.815984 4.816014 18 H 2.145447 2.777919 4.226380 4.923941 4.603729 19 H 2.777920 2.145447 3.454728 4.603730 4.923942 6 7 8 9 10 6 C 0.000000 7 C 2.441454 0.000000 8 C 3.781306 2.942910 0.000000 9 H 3.923302 4.659511 2.637600 0.000000 10 H 3.393886 5.305381 4.573054 2.492984 0.000000 11 H 2.134044 4.573054 5.305381 4.305690 2.458192 12 H 1.090274 2.637600 4.659511 5.013440 4.305690 13 H 2.701154 1.080354 4.023228 5.614526 5.936511 14 H 4.664229 4.023228 1.080354 2.436540 4.764109 15 S 4.234735 3.222996 3.222986 4.701812 5.821379 16 O 5.257948 3.638388 3.638306 5.637165 7.041150 17 O 4.387927 4.106880 4.106817 4.842772 5.543287 18 H 3.454728 1.081306 2.706674 4.931332 6.007994 19 H 4.226380 2.706675 1.081306 3.718793 5.563562 11 12 13 14 15 11 H 0.000000 12 H 2.492984 0.000000 13 H 4.764109 2.436540 0.000000 14 H 5.936510 5.614526 5.103518 0.000000 15 S 5.821388 4.701833 3.835845 3.835828 0.000000 16 O 7.041189 5.637262 4.187543 4.187418 1.406041 17 O 5.543332 4.842875 4.605420 4.605320 1.404180 18 H 5.563561 3.718793 1.798710 3.729937 3.115722 19 H 6.007995 4.931333 3.729937 1.798710 3.115719 16 17 18 19 16 O 0.000000 17 O 2.638672 0.000000 18 H 3.124470 4.280616 0.000000 19 H 3.124407 4.280577 2.092101 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5625982 0.6065070 0.6000330 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6752422489 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117159536206E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-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=7.21D-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 -0.000230813 -0.000005165 -0.000307423 2 6 -0.000230801 0.000005136 -0.000307405 3 6 -0.000106916 -0.000008604 -0.000113388 4 6 0.000035470 0.000005679 0.000075378 5 6 0.000035466 -0.000005681 0.000075375 6 6 -0.000106926 0.000008591 -0.000113396 7 6 -0.000348399 0.000009031 -0.000472936 8 6 -0.000348352 -0.000009066 -0.000472873 9 1 -0.000009718 -0.000000925 -0.000011300 10 1 0.000015464 -0.000001296 0.000016785 11 1 0.000015464 0.000001297 0.000016784 12 1 -0.000009721 0.000000924 -0.000011302 13 1 -0.000029843 0.000000791 -0.000042701 14 1 -0.000029837 -0.000000793 -0.000042695 15 16 0.000593222 -0.000000331 0.001027288 16 8 0.000034722 0.000000166 0.000163728 17 8 0.000795432 0.000000252 0.000616952 18 1 -0.000036959 0.000001006 -0.000048439 19 1 -0.000036954 -0.000001010 -0.000048432 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027288 RMS 0.000248200 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 = 0.004843116 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 8.79442 # 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 -0.825731 -0.744231 -0.866390 2 6 0 -0.825702 0.744156 -0.866442 3 6 0 -1.910192 1.416556 -0.130368 4 6 0 -2.872361 0.729195 0.514130 5 6 0 -2.872391 -0.729093 0.514180 6 6 0 -1.910249 -1.416537 -0.130270 7 6 0 0.112270 -1.471447 -1.496727 8 6 0 0.112325 1.471292 -1.496834 9 1 0 -1.896137 2.506721 -0.136271 10 1 0 -3.674520 1.229174 1.055463 11 1 0 -3.674570 -1.229002 1.055546 12 1 0 -1.896237 -2.506702 -0.136099 13 1 0 0.121835 -2.551717 -1.501123 14 1 0 0.121931 2.551561 -1.501307 15 16 0 2.005692 -0.000023 0.688475 16 8 0 3.156478 0.000022 -0.119370 17 8 0 1.651051 0.000118 2.047162 18 1 0 0.925341 -1.045675 -2.068416 19 1 0 0.925378 1.045449 -2.068495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488387 0.000000 3 C 2.527209 1.473108 0.000000 4 C 2.874981 2.468809 1.346704 0.000000 5 C 2.468809 2.874981 2.438253 1.458288 0.000000 6 C 1.473108 2.527209 2.833093 2.438253 1.346704 7 C 1.343880 2.487156 3.781250 4.218341 3.674648 8 C 2.487156 1.343880 2.441476 3.674648 4.218340 9 H 3.499647 2.187605 1.090271 2.129703 3.441896 10 H 3.962757 3.470551 2.134047 1.089256 2.184309 11 H 3.470551 3.962757 3.393876 2.184309 1.089256 12 H 2.187605 3.499647 3.923287 3.441896 2.129703 13 H 2.137235 3.487610 4.664257 4.877586 4.043364 14 H 3.487610 2.137235 2.701340 4.043364 4.877586 15 S 3.314876 3.314870 4.243978 4.935338 4.935343 16 O 4.119459 4.119419 5.260974 6.105729 6.105756 17 O 3.895803 3.895765 4.407991 4.831459 4.831491 18 H 2.145224 2.777479 4.225975 4.923642 4.603563 19 H 2.777480 2.145225 3.454638 4.603563 4.923643 6 7 8 9 10 6 C 0.000000 7 C 2.441476 0.000000 8 C 3.781250 2.942738 0.000000 9 H 3.923287 4.659437 2.637644 0.000000 10 H 3.393876 5.305356 4.573077 2.492991 0.000000 11 H 2.134047 4.573077 5.305356 4.305680 2.458176 12 H 1.090271 2.637644 4.659437 5.013423 4.305680 13 H 2.701340 1.080321 4.023022 5.614519 5.936630 14 H 4.664257 4.023022 1.080321 2.436787 4.764328 15 S 4.243989 3.244263 3.244254 4.710440 5.823264 16 O 5.261034 3.650964 3.650879 5.640279 7.039430 17 O 4.408058 4.134308 4.134239 4.861376 5.554794 18 H 3.454637 1.081293 2.706072 4.930866 6.007685 19 H 4.225976 2.706073 1.081293 3.718838 5.563446 11 12 13 14 15 11 H 0.000000 12 H 2.492991 0.000000 13 H 4.764328 2.436788 0.000000 14 H 5.936630 5.614519 5.103278 0.000000 15 S 5.823272 4.710458 3.854140 3.854126 0.000000 16 O 7.039470 5.640380 4.198770 4.198640 1.406031 17 O 5.554842 4.861484 4.630409 4.630302 1.404208 18 H 5.563446 3.718838 1.798778 3.729234 3.140222 19 H 6.007685 4.930867 3.729235 1.798778 3.140219 16 17 18 19 16 O 0.000000 17 O 2.638214 0.000000 18 H 3.141693 4.307937 0.000000 19 H 3.141626 4.307894 2.091124 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5532784 0.6048784 0.5970527 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3841267243 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.chk" B after Tr= -0.000366 0.000000 -0.000499 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118259960453E-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=6.40D-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=5.86D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.17D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.46D-08 Max=3.12D-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 -0.000222341 -0.000005141 -0.000294371 2 6 -0.000222326 0.000005110 -0.000294344 3 6 -0.000103216 -0.000008335 -0.000109337 4 6 0.000031826 0.000005419 0.000067905 5 6 0.000031825 -0.000005421 0.000067905 6 6 -0.000103230 0.000008322 -0.000109349 7 6 -0.000336119 0.000008566 -0.000452021 8 6 -0.000336068 -0.000008599 -0.000451960 9 1 -0.000009313 -0.000000890 -0.000010771 10 1 0.000014585 -0.000001246 0.000015494 11 1 0.000014585 0.000001246 0.000015495 12 1 -0.000009314 0.000000889 -0.000010771 13 1 -0.000028736 0.000000717 -0.000040622 14 1 -0.000028730 -0.000000720 -0.000040613 15 16 0.000575737 -0.000000355 0.000993194 16 8 0.000026880 0.000000179 0.000154097 17 8 0.000775838 0.000000261 0.000592844 18 1 -0.000035943 0.000000830 -0.000046390 19 1 -0.000035938 -0.000000834 -0.000046385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993194 RMS 0.000239607 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 = 0.004971689 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 9.03874 # 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 -0.831146 -0.744222 -0.873533 2 6 0 -0.831117 0.744146 -0.873585 3 6 0 -1.912607 1.416549 -0.133092 4 6 0 -2.871788 0.729198 0.515851 5 6 0 -2.871817 -0.729095 0.515900 6 6 0 -1.912664 -1.416529 -0.132994 7 6 0 0.104185 -1.471369 -1.507842 8 6 0 0.104241 1.471213 -1.507947 9 1 0 -1.898805 2.506711 -0.139403 10 1 0 -3.671562 1.229166 1.060698 11 1 0 -3.671612 -1.228995 1.060781 12 1 0 -1.898906 -2.506693 -0.139231 13 1 0 0.113595 -2.551607 -1.512862 14 1 0 0.113693 2.551450 -1.513044 15 16 0 2.010921 -0.000027 0.697447 16 8 0 3.157173 0.000025 -0.116806 17 8 0 1.665163 0.000123 2.058452 18 1 0 0.915518 -1.045227 -2.081697 19 1 0 0.915557 1.045000 -2.081774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488368 0.000000 3 C 2.527200 1.473118 0.000000 4 C 2.874991 2.468824 1.346702 0.000000 5 C 2.468824 2.874991 2.438250 1.458293 0.000000 6 C 1.473118 2.527200 2.833078 2.438250 1.346702 7 C 1.343851 2.487083 3.781198 4.218322 3.674656 8 C 2.487083 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 3.393867 2.184304 1.089250 12 H 2.187605 3.499629 3.923270 3.441892 2.129697 13 H 2.137269 3.487570 4.664281 4.877691 4.043527 14 H 3.487570 2.137269 2.701511 4.043527 4.877691 15 S 3.331538 3.331533 4.253299 4.940201 4.940205 16 O 4.127133 4.127092 5.263979 6.105761 6.105789 17 O 3.922008 3.921967 4.428269 4.847174 4.847207 18 H 2.145017 2.777071 4.225600 4.923365 4.603408 19 H 2.777072 2.145018 3.454551 4.603408 4.923366 6 7 8 9 10 6 C 0.000000 7 C 2.441494 0.000000 8 C 3.781198 2.942582 0.000000 9 H 3.923270 4.659369 2.637682 0.000000 10 H 3.393867 5.305333 4.573097 2.492997 0.000000 11 H 2.134050 4.573097 5.305333 4.305669 2.458161 12 H 1.090268 2.637682 4.659369 5.013404 4.305669 13 H 2.701511 1.080290 4.022833 5.614510 5.936739 14 H 4.664281 4.022833 1.080290 2.437014 4.764529 15 S 4.253308 3.265546 3.265538 4.719111 5.825245 16 O 5.264041 3.663429 3.663340 5.643305 7.037679 17 O 4.428339 4.161777 4.161704 4.880104 5.566570 18 H 3.454551 1.081280 2.705518 4.930435 6.007397 19 H 4.225601 2.705519 1.081280 3.718876 5.563336 11 12 13 14 15 11 H 0.000000 12 H 2.492997 0.000000 13 H 4.764529 2.437014 0.000000 14 H 5.936739 5.614510 5.103056 0.000000 15 S 5.825251 4.719126 3.872450 3.872438 0.000000 16 O 7.037720 5.643409 4.209889 4.209752 1.406023 17 O 5.566619 4.880218 4.655424 4.655309 1.404237 18 H 5.563336 3.718876 1.798842 3.728589 3.164805 19 H 6.007398 4.930436 3.728590 1.798842 3.164802 16 17 18 19 16 O 0.000000 17 O 2.637771 0.000000 18 H 3.158855 4.335384 0.000000 19 H 3.158784 4.335337 2.090227 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5441445 0.6032222 0.5940786 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.0948856972 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119321025575E-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=6.41D-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=5.82D-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=7.72D-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 -0.000214480 -0.000005085 -0.000282316 2 6 -0.000214467 0.000005057 -0.000282293 3 6 -0.000099837 -0.000008089 -0.000105702 4 6 0.000028666 0.000005178 0.000061274 5 6 0.000028663 -0.000005181 0.000061271 6 6 -0.000099851 0.000008076 -0.000105711 7 6 -0.000324465 0.000008179 -0.000432513 8 6 -0.000324410 -0.000008211 -0.000432446 9 1 -0.000008948 -0.000000859 -0.000010304 10 1 0.000013807 -0.000001202 0.000014342 11 1 0.000013806 0.000001203 0.000014341 12 1 -0.000008950 0.000000859 -0.000010306 13 1 -0.000027692 0.000000658 -0.000038704 14 1 -0.000027684 -0.000000660 -0.000038695 15 16 0.000558793 -0.000000392 0.000961018 16 8 0.000019631 0.000000195 0.000145647 17 8 0.000757310 0.000000278 0.000569969 18 1 -0.000034949 0.000000688 -0.000044439 19 1 -0.000034944 -0.000000691 -0.000044432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000961018 RMS 0.000231535 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 = 0.005120441 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 9.28306 # 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 -0.836566 -0.744212 -0.880633 2 6 0 -0.836536 0.744136 -0.880685 3 6 0 -1.915033 1.416540 -0.135822 4 6 0 -2.871263 0.729200 0.517468 5 6 0 -2.871292 -0.729098 0.517518 6 6 0 -1.915090 -1.416522 -0.135725 7 6 0 0.096102 -1.471297 -1.518867 8 6 0 0.096159 1.471140 -1.518971 9 1 0 -1.901470 2.506701 -0.142513 10 1 0 -3.668677 1.229159 1.065762 11 1 0 -3.668727 -1.228987 1.065846 12 1 0 -1.901571 -2.506683 -0.142341 13 1 0 0.105368 -2.551504 -1.524458 14 1 0 0.105468 2.551346 -1.524636 15 16 0 2.016172 -0.000031 0.706440 16 8 0 3.157770 0.000029 -0.114317 17 8 0 1.679434 0.000129 2.069736 18 1 0 0.905659 -1.044813 -2.094949 19 1 0 0.905699 1.044584 -2.095024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488347 0.000000 3 C 2.527189 1.473128 0.000000 4 C 2.875000 2.468840 1.346700 0.000000 5 C 2.468840 2.874999 2.438247 1.458297 0.000000 6 C 1.473128 2.527189 2.833062 2.438247 1.346700 7 C 1.343825 2.487013 3.781148 4.218306 3.674664 8 C 2.487013 1.343824 2.441511 3.674664 4.218305 9 H 3.499611 2.187605 1.090265 2.129691 3.441887 10 H 3.962765 3.470580 2.134053 1.089245 2.184299 11 H 3.470580 3.962764 3.393857 2.184299 1.089245 12 H 2.187605 3.499610 3.923252 3.441887 2.129691 13 H 2.137301 3.487530 4.664301 4.877788 4.043679 14 H 3.487531 2.137301 2.701669 4.043679 4.877788 15 S 3.348241 3.348237 4.262681 4.945150 4.945153 16 O 4.134713 4.134670 5.266906 6.105741 6.105770 17 O 3.948288 3.948245 4.448697 4.863119 4.863154 18 H 2.144824 2.776692 4.225250 4.923107 4.603262 19 H 2.776693 2.144825 3.454469 4.603263 4.923108 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 3.923252 4.659304 2.637716 0.000000 10 H 3.393857 5.305312 4.573116 2.493003 0.000000 11 H 2.134053 4.573116 5.305312 4.305658 2.458146 12 H 1.090265 2.637716 4.659304 5.013384 4.305658 13 H 2.701669 1.080261 4.022658 5.614500 5.936840 14 H 4.664301 4.022659 1.080261 2.437224 4.764716 15 S 4.262688 3.286835 3.286829 4.727826 5.827309 16 O 5.266971 3.675782 3.675688 5.646247 7.035888 17 O 4.448771 4.189285 4.189206 4.898961 5.578600 18 H 3.454469 1.081269 2.705006 4.930033 6.007129 19 H 4.225251 2.705007 1.081269 3.718909 5.563233 11 12 13 14 15 11 H 0.000000 12 H 2.493003 0.000000 13 H 4.764716 2.437224 0.000000 14 H 5.936840 5.614500 5.102850 0.000000 15 S 5.827313 4.727837 3.890770 3.890760 0.000000 16 O 7.035931 5.646355 4.220897 4.220754 1.406018 17 O 5.578652 4.899081 4.680464 4.680341 1.404268 18 H 5.563232 3.718909 1.798901 3.727991 3.189449 19 H 6.007129 4.930034 3.727992 1.798901 3.189447 16 17 18 19 16 O 0.000000 17 O 2.637340 0.000000 18 H 3.175941 4.362938 0.000000 19 H 3.175865 4.362886 2.089397 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5351958 0.6015393 0.5911120 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.8076005337 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.chk" B after Tr= -0.000370 0.000000 -0.000498 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120345006295E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-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 -0.000207055 -0.000005034 -0.000271022 2 6 -0.000207043 0.000005004 -0.000271002 3 6 -0.000096710 -0.000007866 -0.000102363 4 6 0.000025916 0.000004989 0.000055317 5 6 0.000025909 -0.000004991 0.000055310 6 6 -0.000096721 0.000007855 -0.000102375 7 6 -0.000313278 0.000007865 -0.000414107 8 6 -0.000313218 -0.000007894 -0.000414034 9 1 -0.000008619 -0.000000833 -0.000009895 10 1 0.000013108 -0.000001162 0.000013293 11 1 0.000013107 0.000001162 0.000013293 12 1 -0.000008621 0.000000832 -0.000009896 13 1 -0.000026688 0.000000610 -0.000036916 14 1 -0.000026682 -0.000000612 -0.000036908 15 16 0.000542172 -0.000000419 0.000930304 16 8 0.000012816 0.000000208 0.000138087 17 8 0.000739525 0.000000291 0.000548026 18 1 -0.000033962 0.000000570 -0.000042558 19 1 -0.000033955 -0.000000573 -0.000042552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930304 RMS 0.000223853 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 = 0.005292565 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 9.52738 # 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 -0.841990 -0.744201 -0.887693 2 6 0 -0.841960 0.744125 -0.887744 3 6 0 -1.917472 1.416531 -0.138561 4 6 0 -2.870782 0.729201 0.518990 5 6 0 -2.870812 -0.729099 0.519039 6 6 0 -1.917529 -1.416513 -0.138464 7 6 0 0.088022 -1.471230 -1.529803 8 6 0 0.088081 1.471072 -1.529905 9 1 0 -1.904136 2.506690 -0.145609 10 1 0 -3.665857 1.229152 1.070668 11 1 0 -3.665907 -1.228980 1.070751 12 1 0 -1.904238 -2.506672 -0.145438 13 1 0 0.097156 -2.551407 -1.535916 14 1 0 0.097259 2.551249 -1.536092 15 16 0 2.021441 -0.000035 0.715452 16 8 0 3.158268 0.000034 -0.111897 17 8 0 1.693864 0.000135 2.081011 18 1 0 0.895773 -1.044426 -2.108160 19 1 0 0.895815 1.044197 -2.108233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488326 0.000000 3 C 2.527177 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 2.438243 1.346698 7 C 1.343800 2.486946 3.781101 4.218290 3.674672 8 C 2.486946 1.343800 2.441527 3.674672 4.218290 9 H 3.499591 2.187606 1.090263 2.129686 3.441882 10 H 3.962768 3.470594 2.134057 1.089240 2.184294 11 H 3.470594 3.962768 3.393847 2.184294 1.089240 12 H 2.187606 3.499590 3.923232 3.441882 2.129686 13 H 2.137331 3.487492 4.664318 4.877878 4.043821 14 H 3.487492 2.137331 2.701817 4.043820 4.877878 15 S 3.364979 3.364977 4.272122 4.950174 4.950176 16 O 4.142198 4.142153 5.269754 6.105665 6.105695 17 O 3.974644 3.974598 4.469276 4.879287 4.879324 18 H 2.144643 2.776336 4.224923 4.922866 4.603126 19 H 2.776337 2.144644 3.454391 4.603127 4.922867 6 7 8 9 10 6 C 0.000000 7 C 2.441527 0.000000 8 C 3.781101 2.942301 0.000000 9 H 3.923232 4.659241 2.637747 0.000000 10 H 3.393847 5.305292 4.573134 2.493009 0.000000 11 H 2.134057 4.573134 5.305292 4.305648 2.458133 12 H 1.090263 2.637747 4.659241 5.013362 4.305648 13 H 2.701817 1.080234 4.022494 5.614488 5.936934 14 H 4.664318 4.022494 1.080234 2.437418 4.764890 15 S 4.272126 3.308125 3.308121 4.736586 5.829445 16 O 5.269822 3.688019 3.687919 5.649106 7.034051 17 O 4.469354 4.216826 4.216742 4.917953 5.590875 18 H 3.454391 1.081258 2.704528 4.929657 6.006877 19 H 4.224924 2.704529 1.081258 3.718938 5.563135 11 12 13 14 15 11 H 0.000000 12 H 2.493009 0.000000 13 H 4.764890 2.437419 0.000000 14 H 5.936934 5.614488 5.102656 0.000000 15 S 5.829448 4.736593 3.909095 3.909089 0.000000 16 O 7.034095 5.649218 4.231794 4.231644 1.406016 17 O 5.590930 4.918079 4.705529 4.705398 1.404301 18 H 5.563134 3.718938 1.798957 3.727434 3.214135 19 H 6.006878 4.929658 3.727435 1.798956 3.214132 16 17 18 19 16 O 0.000000 17 O 2.636916 0.000000 18 H 3.192936 4.390582 0.000000 19 H 3.192855 4.390525 2.088623 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5264314 0.5998309 0.5881539 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.5223486243 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.chk" B after Tr= -0.000372 0.000000 -0.000497 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121333585831E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-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 -0.000199939 -0.000004976 -0.000260314 2 6 -0.000199926 0.000004949 -0.000260289 3 6 -0.000093753 -0.000007663 -0.000099241 4 6 0.000023487 0.000004840 0.000049896 5 6 0.000023483 -0.000004844 0.000049892 6 6 -0.000093766 0.000007651 -0.000099252 7 6 -0.000302399 0.000007589 -0.000396522 8 6 -0.000302336 -0.000007618 -0.000396449 9 1 -0.000008320 -0.000000809 -0.000009527 10 1 0.000012470 -0.000001127 0.000012327 11 1 0.000012470 0.000001128 0.000012326 12 1 -0.000008322 0.000000808 -0.000009529 13 1 -0.000025712 0.000000573 -0.000035226 14 1 -0.000025704 -0.000000575 -0.000035216 15 16 0.000525708 -0.000000450 0.000900665 16 8 0.000006287 0.000000221 0.000131186 17 8 0.000722210 0.000000306 0.000526746 18 1 -0.000032972 0.000000474 -0.000040741 19 1 -0.000032965 -0.000000477 -0.000040733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900665 RMS 0.000216451 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 = 0.005492468 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 9.77169 # 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 -0.847418 -0.744190 -0.894714 2 6 0 -0.847387 0.744113 -0.894764 3 6 0 -1.919923 1.416522 -0.141313 4 6 0 -2.870342 0.729203 0.520420 5 6 0 -2.870372 -0.729101 0.520469 6 6 0 -1.919981 -1.416504 -0.141216 7 6 0 0.079950 -1.471165 -1.540650 8 6 0 0.080010 1.471006 -1.540750 9 1 0 -1.906807 2.506678 -0.148700 10 1 0 -3.663097 1.229146 1.075424 11 1 0 -3.663147 -1.228974 1.075507 12 1 0 -1.906910 -2.506661 -0.148529 13 1 0 0.088963 -2.551316 -1.547242 14 1 0 0.089068 2.551156 -1.547415 15 16 0 2.026723 -0.000040 0.724481 16 8 0 3.158663 0.000038 -0.109543 17 8 0 1.708452 0.000142 2.092276 18 1 0 0.885869 -1.044063 -2.121318 19 1 0 0.885914 1.043833 -2.121388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488303 0.000000 3 C 2.527164 1.473145 0.000000 4 C 2.875015 2.468869 1.346697 0.000000 5 C 2.468869 2.875015 2.438238 1.458304 0.000000 6 C 1.473145 2.527164 2.833026 2.438238 1.346697 7 C 1.343777 2.486882 3.781055 4.218276 3.674680 8 C 2.486882 1.343777 2.441541 3.674680 4.218276 9 H 3.499570 2.187606 1.090260 2.129681 3.441876 10 H 3.962770 3.470608 2.134060 1.089235 2.184289 11 H 3.470608 3.962770 3.393837 2.184289 1.089235 12 H 2.187606 3.499570 3.923211 3.441876 2.129680 13 H 2.137359 3.487453 4.664332 4.877962 4.043954 14 H 3.487453 2.137359 2.701955 4.043954 4.877962 15 S 3.381750 3.381749 4.281619 4.955268 4.955269 16 O 4.149585 4.149537 5.272521 6.105525 6.105557 17 O 4.001076 4.001027 4.490007 4.895673 4.895712 18 H 2.144473 2.776002 4.224615 4.922639 4.602998 19 H 2.776003 2.144474 3.454318 4.602999 4.922640 6 7 8 9 10 6 C 0.000000 7 C 2.441542 0.000000 8 C 3.781055 2.942172 0.000000 9 H 3.923211 4.659181 2.637776 0.000000 10 H 3.393837 5.305273 4.573151 2.493014 0.000000 11 H 2.134060 4.573151 5.305273 4.305637 2.458119 12 H 1.090260 2.637776 4.659181 5.013339 4.305637 13 H 2.701955 1.080208 4.022337 5.614474 5.937021 14 H 4.664333 4.022337 1.080208 2.437601 4.765053 15 S 4.281621 3.329408 3.329405 4.745391 5.831647 16 O 5.272592 3.700133 3.700028 5.651881 7.032159 17 O 4.490089 4.244398 4.244307 4.937084 5.603390 18 H 3.454318 1.081248 2.704079 4.929303 6.006641 19 H 4.224616 2.704080 1.081249 3.718965 5.563043 11 12 13 14 15 11 H 0.000000 12 H 2.493014 0.000000 13 H 4.765054 2.437602 0.000000 14 H 5.937021 5.614474 5.102472 0.000000 15 S 5.831648 4.745394 3.927422 3.927419 0.000000 16 O 7.032205 5.651999 4.242575 4.242416 1.406017 17 O 5.603447 4.937216 4.730621 4.730479 1.404336 18 H 5.563042 3.718966 1.799009 3.726910 3.238843 19 H 6.006641 4.929304 3.726911 1.799008 3.238840 16 17 18 19 16 O 0.000000 17 O 2.636498 0.000000 18 H 3.209825 4.418301 0.000000 19 H 3.209738 4.418238 2.087896 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5178505 0.5980979 0.5852053 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.2392031983 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.chk" B after Tr= -0.000374 0.000000 -0.000496 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122287954757E-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=6.44D-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=6.83D-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 -0.000193019 -0.000004910 -0.000249996 2 6 -0.000193002 0.000004883 -0.000249966 3 6 -0.000090918 -0.000007467 -0.000096286 4 6 0.000021305 0.000004675 0.000044907 5 6 0.000021300 -0.000004679 0.000044903 6 6 -0.000090933 0.000007455 -0.000096300 7 6 -0.000291688 0.000007357 -0.000379553 8 6 -0.000291620 -0.000007383 -0.000379474 9 1 -0.000008037 -0.000000789 -0.000009187 10 1 0.000011881 -0.000001094 0.000011428 11 1 0.000011881 0.000001094 0.000011428 12 1 -0.000008040 0.000000787 -0.000009189 13 1 -0.000024766 0.000000540 -0.000033621 14 1 -0.000024757 -0.000000543 -0.000033611 15 16 0.000509304 -0.000000483 0.000871799 16 8 -0.000000103 0.000000235 0.000124770 17 8 0.000705140 0.000000322 0.000505867 18 1 -0.000031968 0.000000390 -0.000038963 19 1 -0.000031962 -0.000000392 -0.000038957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871799 RMS 0.000209240 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 = 0.005717943 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 10.01601 # 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 -0.852849 -0.744179 -0.901698 2 6 0 -0.852818 0.744101 -0.901748 3 6 0 -1.922389 1.416512 -0.144079 4 6 0 -2.869941 0.729204 0.521761 5 6 0 -2.869971 -0.729102 0.521811 6 6 0 -1.922447 -1.416495 -0.143983 7 6 0 0.071888 -1.471103 -1.551407 8 6 0 0.071951 1.470944 -1.551504 9 1 0 -1.909485 2.506666 -0.151790 10 1 0 -3.660393 1.229139 1.080037 11 1 0 -3.660444 -1.228967 1.080120 12 1 0 -1.909588 -2.506649 -0.151620 13 1 0 0.080791 -2.551227 -1.558441 14 1 0 0.080898 2.551067 -1.558610 15 16 0 2.032016 -0.000046 0.733527 16 8 0 3.158951 0.000043 -0.107253 17 8 0 1.723201 0.000149 2.103528 18 1 0 0.875958 -1.043720 -2.134412 19 1 0 0.876004 1.043489 -2.134479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488280 0.000000 3 C 2.527150 1.473153 0.000000 4 C 2.875022 2.468884 1.346697 0.000000 5 C 2.468884 2.875022 2.438234 1.458306 0.000000 6 C 1.473153 2.527150 2.833007 2.438234 1.346697 7 C 1.343756 2.486819 3.781010 4.218263 3.674688 8 C 2.486819 1.343756 2.441556 3.674688 4.218262 9 H 3.499548 2.187606 1.090257 2.129676 3.441870 10 H 3.962772 3.470621 2.134064 1.089230 2.184283 11 H 3.470621 3.962772 3.393827 2.184283 1.089230 12 H 2.187606 3.499548 3.923190 3.441870 2.129676 13 H 2.137386 3.487414 4.664344 4.878042 4.044080 14 H 3.487415 2.137386 2.702086 4.044080 4.878042 15 S 3.398550 3.398550 4.291170 4.960426 4.960425 16 O 4.156867 4.156817 5.275201 6.105315 6.105348 17 O 4.027586 4.027533 4.510893 4.912277 4.912318 18 H 2.144314 2.775685 4.224324 4.922425 4.602878 19 H 2.775687 2.144314 3.454249 4.602879 4.922426 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 2.637804 4.659122 5.013316 4.305626 13 H 2.702086 1.080183 4.022187 5.614459 5.937103 14 H 4.664344 4.022187 1.080184 2.437774 4.765208 15 S 4.291169 3.350677 3.350676 4.754242 5.833908 16 O 5.275275 3.712116 3.712004 5.654572 7.030205 17 O 4.510980 4.271998 4.271900 4.956359 5.616141 18 H 3.454249 1.081240 2.703654 4.928968 6.006417 19 H 4.224325 2.703655 1.081240 3.718991 5.562956 11 12 13 14 15 11 H 0.000000 12 H 2.493020 0.000000 13 H 4.765209 2.437774 0.000000 14 H 5.937103 5.614459 5.102294 0.000000 15 S 5.833907 4.754239 3.945748 3.945748 0.000000 16 O 7.030253 5.654694 4.253233 4.253065 1.406021 17 O 5.616202 4.956500 4.755739 4.755586 1.404375 18 H 5.562955 3.718991 1.799058 3.726414 3.263557 19 H 6.006418 4.928969 3.726415 1.799058 3.263554 16 17 18 19 16 O 0.000000 17 O 2.636083 0.000000 18 H 3.226588 4.446079 0.000000 19 H 3.226494 4.446010 2.087209 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5094524 0.5963411 0.5822673 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.9582383110 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123208904444E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-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 -0.000186207 -0.000004823 -0.000239958 2 6 -0.000186192 0.000004797 -0.000239930 3 6 -0.000088160 -0.000007277 -0.000093425 4 6 0.000019310 0.000004534 0.000040260 5 6 0.000019308 -0.000004539 0.000040257 6 6 -0.000088179 0.000007266 -0.000093443 7 6 -0.000281054 0.000007133 -0.000363018 8 6 -0.000280981 -0.000007158 -0.000362934 9 1 -0.000007768 -0.000000768 -0.000008871 10 1 0.000011326 -0.000001066 0.000010580 11 1 0.000011326 0.000001065 0.000010579 12 1 -0.000007770 0.000000767 -0.000008873 13 1 -0.000023825 0.000000515 -0.000032071 14 1 -0.000023817 -0.000000516 -0.000032061 15 16 0.000492810 -0.000000516 0.000843383 16 8 -0.000006375 0.000000247 0.000118657 17 8 0.000688125 0.000000340 0.000485294 18 1 -0.000030942 0.000000321 -0.000037218 19 1 -0.000030934 -0.000000323 -0.000037208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843383 RMS 0.000202145 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 = 0.005962520 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 10.26033 # 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 -0.858282 -0.744167 -0.908646 2 6 0 -0.858250 0.744088 -0.908695 3 6 0 -1.924869 1.416503 -0.146863 4 6 0 -2.869577 0.729205 0.523017 5 6 0 -2.869607 -0.729103 0.523066 6 6 0 -1.924927 -1.416485 -0.146767 7 6 0 0.063842 -1.471043 -1.562072 8 6 0 0.063906 1.470883 -1.562166 9 1 0 -1.912172 2.506654 -0.154885 10 1 0 -3.657744 1.229133 1.084510 11 1 0 -3.657795 -1.228961 1.084594 12 1 0 -1.912277 -2.506638 -0.154716 13 1 0 0.072643 -2.551142 -1.569515 14 1 0 0.072754 2.550981 -1.569680 15 16 0 2.037315 -0.000052 0.742591 16 8 0 3.159123 0.000049 -0.105029 17 8 0 1.738116 0.000157 2.114766 18 1 0 0.866047 -1.043394 -2.147430 19 1 0 0.866096 1.043162 -2.147494 --------------------------------------------------------------------- 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 2.875029 2.468897 1.346696 0.000000 5 C 2.468897 2.875028 2.438229 1.458308 0.000000 6 C 1.473161 2.527135 2.832988 2.438229 1.346696 7 C 1.343736 2.486758 3.780966 4.218250 3.674697 8 C 2.486758 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 1.089225 2.184277 11 H 3.470634 3.962773 3.393817 2.184277 1.089225 12 H 2.187606 3.499525 3.923169 3.441863 2.129671 13 H 2.137412 3.487376 4.664354 4.878117 4.044201 14 H 3.487376 2.137412 2.702211 4.044200 4.878117 15 S 3.415373 3.415375 4.300774 4.965644 4.965641 16 O 4.164037 4.163984 5.277790 6.105026 6.105060 17 O 4.054174 4.054118 4.531938 4.929099 4.929142 18 H 2.144163 2.775385 4.224047 4.922223 4.602765 19 H 2.775386 2.144164 3.454184 4.602765 4.922224 6 7 8 9 10 6 C 0.000000 7 C 2.441570 0.000000 8 C 3.780966 2.941926 0.000000 9 H 3.923169 4.659065 2.637831 0.000000 10 H 3.393817 5.305238 4.573185 2.493026 0.000000 11 H 2.134068 4.573185 5.305238 4.305615 2.458094 12 H 1.090255 2.637831 4.659065 5.013292 4.305615 13 H 2.702211 1.080160 4.022041 5.614443 5.937181 14 H 4.664354 4.022041 1.080161 2.437938 4.765356 15 S 4.300768 3.371926 3.371928 4.763138 5.836223 16 O 5.277867 3.723957 3.723838 5.657172 7.028181 17 O 4.532030 4.299624 4.299517 4.975787 5.629131 18 H 3.454184 1.081231 2.703248 4.928649 6.006205 19 H 4.224048 2.703250 1.081231 3.719015 5.562874 11 12 13 14 15 11 H 0.000000 12 H 2.493026 0.000000 13 H 4.765357 2.437938 0.000000 14 H 5.937181 5.614443 5.102123 0.000000 15 S 5.836219 4.763130 3.964068 3.964072 0.000000 16 O 7.028231 5.657300 4.263761 4.263582 1.406028 17 O 5.629195 4.975936 4.780884 4.780720 1.404416 18 H 5.562873 3.719015 1.799105 3.725942 3.288260 19 H 6.006206 4.928651 3.725943 1.799105 3.288258 16 17 18 19 16 O 0.000000 17 O 2.635669 0.000000 18 H 3.243205 4.473905 0.000000 19 H 3.243104 4.473829 2.086556 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5012369 0.5945615 0.5793408 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.6795240442 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.chk" B after Tr= -0.000376 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124096912327E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-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=5.61D-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 -0.000179434 -0.000004754 -0.000230106 2 6 -0.000179416 0.000004728 -0.000230077 3 6 -0.000085448 -0.000007101 -0.000090617 4 6 0.000017451 0.000004425 0.000035874 5 6 0.000017447 -0.000004429 0.000035871 6 6 -0.000085465 0.000007090 -0.000090635 7 6 -0.000270416 0.000006927 -0.000346773 8 6 -0.000270338 -0.000006950 -0.000346681 9 1 -0.000007511 -0.000000749 -0.000008568 10 1 0.000010795 -0.000001036 0.000009772 11 1 0.000010794 0.000001036 0.000009771 12 1 -0.000007514 0.000000748 -0.000008571 13 1 -0.000022887 0.000000493 -0.000030563 14 1 -0.000022877 -0.000000495 -0.000030552 15 16 0.000476207 -0.000000547 0.000815253 16 8 -0.000012640 0.000000261 0.000112740 17 8 0.000671025 0.000000355 0.000464836 18 1 -0.000029891 0.000000260 -0.000035492 19 1 -0.000029883 -0.000000262 -0.000035484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815253 RMS 0.000195114 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 = 0.006242827 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 10.50465 # 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 -0.863716 -0.744155 -0.915557 2 6 0 -0.863684 0.744076 -0.915605 3 6 0 -1.927364 1.416493 -0.149666 4 6 0 -2.869251 0.729206 0.524187 5 6 0 -2.869281 -0.729104 0.524236 6 6 0 -1.927423 -1.416476 -0.149571 7 6 0 0.055814 -1.470984 -1.572643 8 6 0 0.055881 1.470823 -1.572734 9 1 0 -1.914872 2.506642 -0.157989 10 1 0 -3.655149 1.229127 1.088847 11 1 0 -3.655200 -1.228954 1.088930 12 1 0 -1.914977 -2.506626 -0.157821 13 1 0 0.064523 -2.551059 -1.580465 14 1 0 0.064637 2.550897 -1.580625 15 16 0 2.042618 -0.000058 0.751673 16 8 0 3.159172 0.000055 -0.102872 17 8 0 1.753202 0.000165 2.125989 18 1 0 0.856147 -1.043083 -2.160362 19 1 0 0.856198 1.042850 -2.160422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488230 0.000000 3 C 2.527120 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 2.527120 2.832969 2.438224 1.346696 7 C 1.343718 2.486697 3.780923 4.218238 3.674706 8 C 2.486697 1.343718 2.441585 3.674706 4.218238 9 H 3.499502 2.187606 1.090252 2.129667 3.441857 10 H 3.962774 3.470646 2.134071 1.089219 2.184271 11 H 3.470646 3.962773 3.393807 2.184271 1.089219 12 H 2.187606 3.499502 3.923147 3.441857 2.129667 13 H 2.137436 3.487337 4.664362 4.878188 4.044316 14 H 3.487337 2.137437 2.702330 4.044316 4.878188 15 S 3.432217 3.432221 4.310428 4.970918 4.970914 16 O 4.171083 4.171027 5.280278 6.104649 6.104685 17 O 4.080843 4.080783 4.553148 4.946144 4.946190 18 H 2.144021 2.775098 4.223783 4.922031 4.602658 19 H 2.775100 2.144021 3.454123 4.602658 4.922032 6 7 8 9 10 6 C 0.000000 7 C 2.441585 0.000000 8 C 3.780923 2.941807 0.000000 9 H 3.923147 4.659008 2.637857 0.000000 10 H 3.393807 5.305221 4.573202 2.493032 0.000000 11 H 2.134072 4.573202 5.305221 4.305604 2.458081 12 H 1.090252 2.637857 4.659008 5.013268 4.305604 13 H 2.702330 1.080139 4.021898 5.614426 5.937255 14 H 4.664362 4.021899 1.080139 2.438095 4.765498 15 S 4.310419 3.393148 3.393152 4.772081 5.838590 16 O 5.280359 3.735641 3.735514 5.659676 7.026079 17 O 4.553246 4.327272 4.327157 4.995373 5.642365 18 H 3.454123 1.081224 2.702860 4.928345 6.006004 19 H 4.223784 2.702861 1.081224 3.719039 5.562796 11 12 13 14 15 11 H 0.000000 12 H 2.493032 0.000000 13 H 4.765498 2.438095 0.000000 14 H 5.937254 5.614426 5.101956 0.000000 15 S 5.838584 4.772066 3.982378 3.982386 0.000000 16 O 7.026132 5.659811 4.274145 4.273955 1.406037 17 O 5.642432 4.995531 4.806057 4.805879 1.404460 18 H 5.562796 3.719039 1.799150 3.725490 3.312938 19 H 6.006005 4.928347 3.725491 1.799150 3.312936 16 17 18 19 16 O 0.000000 17 O 2.635256 0.000000 18 H 3.259651 4.501764 0.000000 19 H 3.259543 4.501681 2.085933 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4932037 0.5927596 0.5764266 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4031322219 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.chk" B after Tr= -0.000376 0.000000 -0.000492 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124952219967E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-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=1.31D-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=8.76D-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=3.08D-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 -0.000172651 -0.000004655 -0.000220345 2 6 -0.000172638 0.000004628 -0.000220318 3 6 -0.000082746 -0.000006923 -0.000087827 4 6 0.000015674 0.000004310 0.000031702 5 6 0.000015671 -0.000004313 0.000031698 6 6 -0.000082766 0.000006912 -0.000087849 7 6 -0.000259706 0.000006716 -0.000330716 8 6 -0.000259616 -0.000006738 -0.000330609 9 1 -0.000007260 -0.000000730 -0.000008281 10 1 0.000010276 -0.000001009 0.000008993 11 1 0.000010276 0.000001010 0.000008993 12 1 -0.000007265 0.000000729 -0.000008283 13 1 -0.000021956 0.000000473 -0.000029097 14 1 -0.000021941 -0.000000475 -0.000029083 15 16 0.000459457 -0.000000583 0.000787242 16 8 -0.000018939 0.000000278 0.000106939 17 8 0.000653736 0.000000372 0.000444394 18 1 -0.000028808 0.000000209 -0.000033782 19 1 -0.000028798 -0.000000212 -0.000033771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787242 RMS 0.000188104 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 = 0.006553266 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 10.74897 # 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 -0.869149 -0.744142 -0.922431 2 6 0 -0.869115 0.744062 -0.922478 3 6 0 -1.929876 1.416483 -0.152490 4 6 0 -2.868962 0.729206 0.525270 5 6 0 -2.868993 -0.729104 0.525319 6 6 0 -1.929936 -1.416466 -0.152395 7 6 0 0.047810 -1.470926 -1.583116 8 6 0 0.047880 1.470763 -1.583203 9 1 0 -1.917584 2.506630 -0.161106 10 1 0 -3.652611 1.229121 1.093045 11 1 0 -3.652662 -1.228948 1.093128 12 1 0 -1.917691 -2.506614 -0.160939 13 1 0 0.056434 -2.550978 -1.591291 14 1 0 0.056553 2.550815 -1.591446 15 16 0 2.047923 -0.000065 0.760773 16 8 0 3.159087 0.000062 -0.100789 17 8 0 1.768465 0.000174 2.137197 18 1 0 0.846266 -1.042784 -2.173195 19 1 0 0.846321 1.042550 -2.173251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488205 0.000000 3 C 2.527104 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 2.486638 3.780881 4.218227 3.674716 8 C 2.486638 1.343701 2.441599 3.674716 4.218226 9 H 3.499478 2.187605 1.090250 2.129664 3.441850 10 H 3.962773 3.470657 2.134075 1.089214 2.184265 11 H 3.470657 3.962773 3.393797 2.184265 1.089214 12 H 2.187605 3.499478 3.923125 3.441850 2.129664 13 H 2.137460 3.487298 4.664368 4.878257 4.044427 14 H 3.487298 2.137460 2.702444 4.044427 4.878257 15 S 3.449077 3.449083 4.320132 4.976249 4.976243 16 O 4.177992 4.177933 5.282657 6.104178 6.104215 17 O 4.107595 4.107531 4.574529 4.963419 4.963468 18 H 2.143886 2.774824 4.223531 4.921848 4.602557 19 H 2.774826 2.143887 3.454066 4.602557 4.921849 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 3.923125 4.658952 2.637883 0.000000 10 H 3.393798 5.305206 4.573219 2.493039 0.000000 11 H 2.134075 4.573219 5.305205 4.305594 2.458069 12 H 1.090250 2.637884 4.658952 5.013244 4.305594 13 H 2.702444 1.080118 4.021759 5.614408 5.937325 14 H 4.664368 4.021759 1.080118 2.438246 4.765634 15 S 4.320119 3.414337 3.414343 4.781070 5.841009 16 O 5.282743 3.747152 3.747016 5.662077 7.023892 17 O 4.574633 4.354941 4.354816 5.015125 5.655849 18 H 3.454065 1.081217 2.702487 4.928054 6.005812 19 H 4.223532 2.702488 1.081217 3.719063 5.562723 11 12 13 14 15 11 H 0.000000 12 H 2.493039 0.000000 13 H 4.765634 2.438246 0.000000 14 H 5.937325 5.614408 5.101794 0.000000 15 S 5.841000 4.781049 4.000674 4.000685 0.000000 16 O 7.023947 5.662218 4.284374 4.284171 1.406050 17 O 5.655921 5.015293 4.831258 4.831065 1.404506 18 H 5.562723 3.719063 1.799193 3.725056 3.337576 19 H 6.005813 4.928055 3.725057 1.799193 3.337573 16 17 18 19 16 O 0.000000 17 O 2.634845 0.000000 18 H 3.275903 4.529646 0.000000 19 H 3.275785 4.529553 2.085335 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4853535 0.5909359 0.5735256 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1291360189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125774902157E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-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=3.70D-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=2.97D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.30D-09 Max=6.50D-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 -0.000165813 -0.000004564 -0.000210626 2 6 -0.000165792 0.000004536 -0.000210587 3 6 -0.000080061 -0.000006743 -0.000085058 4 6 0.000013951 0.000004201 0.000027708 5 6 0.000013947 -0.000004204 0.000027703 6 6 -0.000080083 0.000006734 -0.000085081 7 6 -0.000248903 0.000006506 -0.000314787 8 6 -0.000248804 -0.000006526 -0.000314676 9 1 -0.000007009 -0.000000712 -0.000007990 10 1 0.000009762 -0.000000982 0.000008240 11 1 0.000009763 0.000000982 0.000008240 12 1 -0.000007013 0.000000711 -0.000007993 13 1 -0.000021010 0.000000455 -0.000027640 14 1 -0.000020998 -0.000000456 -0.000027627 15 16 0.000442548 -0.000000620 0.000759219 16 8 -0.000025301 0.000000293 0.000101223 17 8 0.000636194 0.000000392 0.000423885 18 1 -0.000027695 0.000000162 -0.000032082 19 1 -0.000027684 -0.000000164 -0.000032071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759219 RMS 0.000181091 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 = 0.006904380 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 10.99328 # 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 -0.874577 -0.744129 -0.929265 2 6 0 -0.874543 0.744049 -0.929311 3 6 0 -1.932405 1.416473 -0.155336 4 6 0 -2.868715 0.729206 0.526265 5 6 0 -2.868746 -0.729105 0.526314 6 6 0 -1.932466 -1.416457 -0.155242 7 6 0 0.039835 -1.470868 -1.593487 8 6 0 0.039908 1.470705 -1.593570 9 1 0 -1.920312 2.506617 -0.164239 10 1 0 -3.650133 1.229115 1.097102 11 1 0 -3.650184 -1.228942 1.097185 12 1 0 -1.920420 -2.506602 -0.164073 13 1 0 0.048382 -2.550899 -1.601992 14 1 0 0.048505 2.550735 -1.602141 15 16 0 2.053227 -0.000073 0.769893 16 8 0 3.158857 0.000070 -0.098783 17 8 0 1.783914 0.000185 2.148387 18 1 0 0.836416 -1.042497 -2.185918 19 1 0 0.836475 1.042262 -2.185969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488178 0.000000 3 C 2.527087 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 2.832930 2.438214 1.346697 7 C 1.343685 2.486579 3.780840 4.218215 3.674726 8 C 2.486579 1.343685 2.441613 3.674726 4.218215 9 H 3.499454 2.187605 1.090248 2.129661 3.441844 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 3.441844 2.129660 13 H 2.137483 3.487259 4.664373 4.878322 4.044534 14 H 3.487259 2.137483 2.702554 4.044534 4.878322 15 S 3.465948 3.465956 4.329886 4.981638 4.981629 16 O 4.184749 4.184686 5.284916 6.103601 6.103641 17 O 4.134431 4.134362 4.596090 4.980935 4.980986 18 H 2.143758 2.774561 4.223289 4.921674 4.602461 19 H 2.774563 2.143759 3.454012 4.602461 4.921675 6 7 8 9 10 6 C 0.000000 7 C 2.441614 0.000000 8 C 3.780840 2.941573 0.000000 9 H 3.923103 4.658897 2.637909 0.000000 10 H 3.393788 5.305190 4.573236 2.493045 0.000000 11 H 2.134079 4.573236 5.305190 4.305583 2.458056 12 H 1.090248 2.637910 4.658897 5.013219 4.305583 13 H 2.702554 1.080098 4.021622 5.614389 5.937392 14 H 4.664373 4.021622 1.080099 2.438391 4.765765 15 S 4.329868 3.435484 3.435492 4.790106 5.843482 16 O 5.285007 3.758470 3.758324 5.664364 7.021612 17 O 4.596200 4.382628 4.382492 5.035051 5.669598 18 H 3.454011 1.081211 2.702126 4.927774 6.005628 19 H 4.223290 2.702128 1.081212 3.719086 5.562654 11 12 13 14 15 11 H 0.000000 12 H 2.493045 0.000000 13 H 4.765765 2.438391 0.000000 14 H 5.937392 5.614389 5.101635 0.000000 15 S 5.843469 4.790078 4.018949 4.018965 0.000000 16 O 7.021670 5.664514 4.294430 4.294213 1.406064 17 O 5.669674 5.035230 4.856484 4.856276 1.404555 18 H 5.562653 3.719086 1.799234 3.724637 3.362157 19 H 6.005629 4.927775 3.724638 1.799234 3.362153 16 17 18 19 16 O 0.000000 17 O 2.634434 0.000000 18 H 3.291931 4.557537 0.000000 19 H 3.291803 4.557435 2.084760 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4776869 0.5890911 0.5706385 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8576105183 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126564927843E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-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 -0.000158905 -0.000004461 -0.000200913 2 6 -0.000158877 0.000004434 -0.000200863 3 6 -0.000077363 -0.000006561 -0.000082272 4 6 0.000012247 0.000004091 0.000023861 5 6 0.000012243 -0.000004096 0.000023856 6 6 -0.000077389 0.000006553 -0.000082297 7 6 -0.000237971 0.000006288 -0.000298928 8 6 -0.000237875 -0.000006305 -0.000298826 9 1 -0.000006762 -0.000000693 -0.000007704 10 1 0.000009249 -0.000000954 0.000007508 11 1 0.000009250 0.000000952 0.000007507 12 1 -0.000006763 0.000000692 -0.000007707 13 1 -0.000020057 0.000000438 -0.000026202 14 1 -0.000020049 -0.000000439 -0.000026190 15 16 0.000425501 -0.000000662 0.000731130 16 8 -0.000031734 0.000000308 0.000095555 17 8 0.000618346 0.000000417 0.000403256 18 1 -0.000026550 0.000000120 -0.000030391 19 1 -0.000026539 -0.000000120 -0.000030379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731130 RMS 0.000174059 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 = 0.007301656 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 11.23760 # 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 -0.880000 -0.744117 -0.936058 2 6 0 -0.879964 0.744036 -0.936102 3 6 0 -1.934952 1.416463 -0.158206 4 6 0 -2.868511 0.729207 0.527170 5 6 0 -2.868542 -0.729105 0.527218 6 6 0 -1.935014 -1.416447 -0.158114 7 6 0 0.031894 -1.470812 -1.603750 8 6 0 0.031970 1.470648 -1.603830 9 1 0 -1.923057 2.506605 -0.167390 10 1 0 -3.647720 1.229109 1.101013 11 1 0 -3.647772 -1.228935 1.101097 12 1 0 -1.923166 -2.506590 -0.167225 13 1 0 0.040371 -2.550822 -1.612564 14 1 0 0.040498 2.550657 -1.612707 15 16 0 2.058528 -0.000082 0.779034 16 8 0 3.158468 0.000078 -0.096864 17 8 0 1.799558 0.000196 2.159560 18 1 0 0.826606 -1.042220 -2.198519 19 1 0 0.826669 1.041985 -2.198565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488152 0.000000 3 C 2.527070 1.473187 0.000000 4 C 2.875046 2.468948 1.346698 0.000000 5 C 2.468948 2.875046 2.438208 1.458312 0.000000 6 C 1.473187 2.527070 2.832910 2.438209 1.346698 7 C 1.343670 2.486521 3.780799 4.218205 3.674736 8 C 2.486521 1.343670 2.441628 3.674736 4.218204 9 H 3.499430 2.187604 1.090245 2.129658 3.441837 10 H 3.962771 3.470678 2.134083 1.089204 2.184253 11 H 3.470678 3.962770 3.393778 2.184252 1.089204 12 H 2.187604 3.499430 3.923081 3.441837 2.129658 13 H 2.137505 3.487220 4.664376 4.878385 4.044637 14 H 3.487220 2.137505 2.702660 4.044637 4.878384 15 S 3.482825 3.482835 4.339690 4.987085 4.987074 16 O 4.191335 4.191268 5.287044 6.102911 6.102953 17 O 4.161355 4.161281 4.617837 4.998702 4.998758 18 H 2.143637 2.774309 4.223056 4.921506 4.602369 19 H 2.774311 2.143638 3.453961 4.602370 4.921507 6 7 8 9 10 6 C 0.000000 7 C 2.441628 0.000000 8 C 3.780799 2.941459 0.000000 9 H 3.923082 4.658842 2.637935 0.000000 10 H 3.393778 5.305175 4.573253 2.493052 0.000000 11 H 2.134083 4.573253 5.305174 4.305573 2.458044 12 H 1.090245 2.637935 4.658842 5.013195 4.305573 13 H 2.702660 1.080079 4.021488 5.614369 5.937456 14 H 4.664376 4.021488 1.080080 2.438531 4.765892 15 S 4.339667 3.456581 3.456592 4.799190 5.846012 16 O 5.287140 3.769574 3.769418 5.666529 7.019233 17 O 4.617956 4.410329 4.410181 5.055160 5.683625 18 H 3.453961 1.081206 2.701778 4.927504 6.005451 19 H 4.223058 2.701780 1.081206 3.719110 5.562588 11 12 13 14 15 11 H 0.000000 12 H 2.493052 0.000000 13 H 4.765892 2.438531 0.000000 14 H 5.937456 5.614369 5.101479 0.000000 15 S 5.845995 4.799154 4.037198 4.037220 0.000000 16 O 7.019294 5.666687 4.304296 4.304064 1.406081 17 O 5.683706 5.055352 4.881736 4.881510 1.404606 18 H 5.562588 3.719110 1.799274 3.724233 3.386665 19 H 6.005453 4.927506 3.724234 1.799274 3.386661 16 17 18 19 16 O 0.000000 17 O 2.634025 0.000000 18 H 3.307706 4.585424 0.000000 19 H 3.307568 4.585312 2.084205 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4702053 0.5872254 0.5677661 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5886351404 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127322212755E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-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 -0.000151924 -0.000004344 -0.000191193 2 6 -0.000151901 0.000004322 -0.000191152 3 6 -0.000074638 -0.000006369 -0.000079433 4 6 0.000010529 0.000003970 0.000020129 5 6 0.000010521 -0.000003977 0.000020118 6 6 -0.000074659 0.000006359 -0.000079457 7 6 -0.000226901 0.000006061 -0.000283120 8 6 -0.000226800 -0.000006080 -0.000283006 9 1 -0.000006516 -0.000000673 -0.000007423 10 1 0.000008732 -0.000000926 0.000006794 11 1 0.000008731 0.000000926 0.000006792 12 1 -0.000006518 0.000000673 -0.000007426 13 1 -0.000019108 0.000000421 -0.000024789 14 1 -0.000019095 -0.000000422 -0.000024775 15 16 0.000408369 -0.000000703 0.000702944 16 8 -0.000038256 0.000000329 0.000089926 17 8 0.000600172 0.000000435 0.000382476 18 1 -0.000025375 0.000000081 -0.000028707 19 1 -0.000025365 -0.000000083 -0.000028697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702944 RMS 0.000167002 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 = 0.007753947 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 11.48192 # 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 -0.885413 -0.744103 -0.942805 2 6 0 -0.885376 0.744022 -0.942848 3 6 0 -1.937519 1.416453 -0.161102 4 6 0 -2.868356 0.729206 0.527978 5 6 0 -2.868387 -0.729105 0.528027 6 6 0 -1.937582 -1.416438 -0.161010 7 6 0 0.023994 -1.470756 -1.613900 8 6 0 0.024073 1.470591 -1.613975 9 1 0 -1.925821 2.506593 -0.170561 10 1 0 -3.645380 1.229102 1.104772 11 1 0 -3.645432 -1.228929 1.104855 12 1 0 -1.925931 -2.506578 -0.170398 13 1 0 0.032406 -2.550746 -1.623003 14 1 0 0.032538 2.550581 -1.623140 15 16 0 2.063826 -0.000092 0.788196 16 8 0 3.157906 0.000087 -0.095040 17 8 0 1.815408 0.000208 2.170714 18 1 0 0.816849 -1.041953 -2.210983 19 1 0 0.816915 1.041717 -2.211024 --------------------------------------------------------------------- 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 2.875049 2.438203 1.458312 0.000000 6 C 1.473192 2.527052 2.832891 2.438203 1.346698 7 C 1.343657 2.486464 3.780758 4.218194 3.674747 8 C 2.486464 1.343656 2.441642 3.674747 4.218194 9 H 3.499405 2.187603 1.090243 2.129655 3.441830 10 H 3.962768 3.470688 2.134087 1.089199 2.184246 11 H 3.470688 3.962768 3.393768 2.184246 1.089199 12 H 2.187603 3.499405 3.923060 3.441830 2.129655 13 H 2.137526 3.487181 4.664379 4.878445 4.044738 14 H 3.487181 2.137526 2.702763 4.044737 4.878445 15 S 3.499703 3.499716 4.349544 4.992595 4.992581 16 O 4.197732 4.197660 5.289028 6.102098 6.102142 17 O 4.188368 4.188288 4.639782 5.016738 5.016797 18 H 2.143521 2.774066 4.222833 4.921346 4.602283 19 H 2.774068 2.143522 3.453913 4.602284 4.921347 6 7 8 9 10 6 C 0.000000 7 C 2.441643 0.000000 8 C 3.780758 2.941346 0.000000 9 H 3.923060 4.658788 2.637960 0.000000 10 H 3.393768 5.305160 4.573270 2.493058 0.000000 11 H 2.134087 4.573270 5.305159 4.305563 2.458032 12 H 1.090243 2.637960 4.658788 5.013171 4.305563 13 H 2.702763 1.080062 4.021356 5.614349 5.937518 14 H 4.664379 4.021356 1.080062 2.438666 4.766014 15 S 4.349516 3.477619 3.477632 4.808322 5.848604 16 O 5.289130 3.780439 3.780272 5.668558 7.016746 17 O 4.639909 4.438040 4.437880 5.075463 5.697949 18 H 3.453912 1.081202 2.701442 4.927244 6.005282 19 H 4.222834 2.701443 1.081202 3.719133 5.562526 11 12 13 14 15 11 H 0.000000 12 H 2.493058 0.000000 13 H 4.766015 2.438667 0.000000 14 H 5.937518 5.614349 5.101327 0.000000 15 S 5.848584 4.808277 4.055414 4.055441 0.000000 16 O 7.016811 5.668726 4.313951 4.313703 1.406100 17 O 5.698035 5.075667 4.907011 4.906766 1.404659 18 H 5.562525 3.719133 1.799313 3.723842 3.411085 19 H 6.005283 4.927246 3.723844 1.799312 3.411081 16 17 18 19 16 O 0.000000 17 O 2.633618 0.000000 18 H 3.323193 4.613295 0.000000 19 H 3.323044 4.613172 2.083670 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4629107 0.5853392 0.5649091 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3222972003 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.chk" B after Tr= -0.000377 0.000000 -0.000484 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128046661218E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-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=8.58D-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 -0.000144866 -0.000004227 -0.000181465 2 6 -0.000144841 0.000004197 -0.000181417 3 6 -0.000071897 -0.000006169 -0.000076572 4 6 0.000008785 0.000003850 0.000016515 5 6 0.000008778 -0.000003857 0.000016505 6 6 -0.000071921 0.000006162 -0.000076600 7 6 -0.000215713 0.000005824 -0.000267365 8 6 -0.000215606 -0.000005836 -0.000267245 9 1 -0.000006267 -0.000000653 -0.000007138 10 1 0.000008207 -0.000000895 0.000006095 11 1 0.000008208 0.000000895 0.000006096 12 1 -0.000006272 0.000000651 -0.000007142 13 1 -0.000018147 0.000000404 -0.000023383 14 1 -0.000018134 -0.000000405 -0.000023367 15 16 0.000391191 -0.000000742 0.000674641 16 8 -0.000044844 0.000000344 0.000084362 17 8 0.000581676 0.000000459 0.000361540 18 1 -0.000024175 0.000000047 -0.000027036 19 1 -0.000024161 -0.000000047 -0.000027024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674641 RMS 0.000159926 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 = 0.008270801 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 11.72624 # 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 -0.890812 -0.744090 -0.949503 2 6 0 -0.890775 0.744008 -0.949545 3 6 0 -1.940108 1.416444 -0.164025 4 6 0 -2.868253 0.729206 0.528687 5 6 0 -2.868285 -0.729105 0.528735 6 6 0 -1.940171 -1.416429 -0.163934 7 6 0 0.016142 -1.470701 -1.623929 8 6 0 0.016225 1.470535 -1.623999 9 1 0 -1.928604 2.506580 -0.173753 10 1 0 -3.643121 1.229096 1.108370 11 1 0 -3.643172 -1.228923 1.108454 12 1 0 -1.928716 -2.506566 -0.173591 13 1 0 0.024494 -2.550672 -1.633304 14 1 0 0.024632 2.550506 -1.633434 15 16 0 2.069118 -0.000104 0.797382 16 8 0 3.157156 0.000098 -0.093320 17 8 0 1.831476 0.000222 2.181847 18 1 0 0.807155 -1.041695 -2.223297 19 1 0 0.807226 1.041458 -2.223332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488098 0.000000 3 C 2.527035 1.473198 0.000000 4 C 2.875052 2.468970 1.346699 0.000000 5 C 2.468969 2.875051 2.438198 1.458311 0.000000 6 C 1.473198 2.527034 2.832872 2.438198 1.346699 7 C 1.343643 2.486408 3.780719 4.218184 3.674757 8 C 2.486408 1.343643 2.441657 3.674757 4.218184 9 H 3.499380 2.187602 1.090241 2.129653 3.441824 10 H 3.962766 3.470697 2.134091 1.089194 2.184239 11 H 3.470697 3.962765 3.393758 2.184239 1.089194 12 H 2.187602 3.499380 3.923038 3.441824 2.129653 13 H 2.137547 3.487142 4.664381 4.878503 4.044835 14 H 3.487142 2.137547 2.702862 4.044834 4.878503 15 S 3.516577 3.516592 4.359449 4.998172 4.998156 16 O 4.203917 4.203839 5.290854 6.101152 6.101199 17 O 4.215473 4.215387 4.661935 5.035059 5.035122 18 H 2.143411 2.773832 4.222617 4.921192 4.602200 19 H 2.773834 2.143412 3.453868 4.602201 4.921193 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 4.658735 2.637985 0.000000 10 H 3.393759 5.305145 4.573286 2.493065 0.000000 11 H 2.134091 4.573287 5.305145 4.305553 2.458019 12 H 1.090241 2.637985 4.658735 5.013147 4.305553 13 H 2.702862 1.080044 4.021226 5.614328 5.937577 14 H 4.664381 4.021226 1.080045 2.438797 4.766133 15 S 4.359415 3.498587 3.498604 4.817504 5.851266 16 O 5.290962 3.791039 3.790859 5.670439 7.014147 17 O 4.662071 4.465757 4.465582 5.095968 5.712591 18 H 3.453867 1.081198 2.701116 4.926993 6.005119 19 H 4.222619 2.701118 1.081198 3.719156 5.562467 11 12 13 14 15 11 H 0.000000 12 H 2.493065 0.000000 13 H 4.766134 2.438797 0.000000 14 H 5.937577 5.614328 5.101178 0.000000 15 S 5.851241 4.817449 4.073589 4.073622 0.000000 16 O 7.014216 5.670617 4.323372 4.323105 1.406121 17 O 5.712683 5.096187 4.932304 4.932038 1.404713 18 H 5.562466 3.719157 1.799350 3.723464 3.435399 19 H 6.005120 4.926995 3.723466 1.799350 3.435394 16 17 18 19 16 O 0.000000 17 O 2.633214 0.000000 18 H 3.338359 4.641134 0.000000 19 H 3.338196 4.640998 2.083153 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4558056 0.5834326 0.5620683 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0586874914 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.chk" B after Tr= -0.000377 0.000000 -0.000481 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128738211737E-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=6.51D-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=8.53D-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 -0.000137733 -0.000004093 -0.000171723 2 6 -0.000137709 0.000004069 -0.000171672 3 6 -0.000069147 -0.000005956 -0.000073675 4 6 0.000007008 0.000003724 0.000013010 5 6 0.000007002 -0.000003733 0.000013000 6 6 -0.000069175 0.000005948 -0.000073707 7 6 -0.000204431 0.000005571 -0.000251684 8 6 -0.000204313 -0.000005584 -0.000251557 9 1 -0.000006019 -0.000000631 -0.000006852 10 1 0.000007669 -0.000000864 0.000005415 11 1 0.000007670 0.000000864 0.000005416 12 1 -0.000006023 0.000000630 -0.000006856 13 1 -0.000017181 0.000000387 -0.000021988 14 1 -0.000017167 -0.000000387 -0.000021972 15 16 0.000374029 -0.000000786 0.000646248 16 8 -0.000051481 0.000000362 0.000078889 17 8 0.000562881 0.000000483 0.000340447 18 1 -0.000022947 0.000000014 -0.000025375 19 1 -0.000022934 -0.000000016 -0.000025362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646248 RMS 0.000152839 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 = 0.008864173 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 11.97055 # 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 -0.896196 -0.744077 -0.956148 2 6 0 -0.896156 0.743994 -0.956188 3 6 0 -1.942719 1.416434 -0.166975 4 6 0 -2.868211 0.729206 0.529289 5 6 0 -2.868243 -0.729105 0.529337 6 6 0 -1.942783 -1.416419 -0.166885 7 6 0 0.008345 -1.470647 -1.633827 8 6 0 0.008432 1.470480 -1.633891 9 1 0 -1.931409 2.506568 -0.176968 10 1 0 -3.640953 1.229090 1.111798 11 1 0 -3.641005 -1.228917 1.111881 12 1 0 -1.931522 -2.506554 -0.176808 13 1 0 0.016642 -2.550600 -1.643459 14 1 0 0.016787 2.550433 -1.643581 15 16 0 2.074404 -0.000116 0.806592 16 8 0 3.156200 0.000109 -0.091716 17 8 0 1.847775 0.000237 2.192959 18 1 0 0.797537 -1.041446 -2.235445 19 1 0 0.797614 1.041207 -2.235474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488071 0.000000 3 C 2.527017 1.473203 0.000000 4 C 2.875054 2.468980 1.346700 0.000000 5 C 2.468980 2.875053 2.438192 1.458311 0.000000 6 C 1.473203 2.527017 2.832853 2.438193 1.346700 7 C 1.343631 2.486353 3.780680 4.218175 3.674768 8 C 2.486353 1.343631 2.441671 3.674768 4.218174 9 H 3.499355 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 3.393748 2.184232 1.089188 12 H 2.187601 3.499354 3.923017 3.441817 2.129651 13 H 2.137567 3.487104 4.664382 4.878559 4.044928 14 H 3.487104 2.137567 2.702958 4.044928 4.878559 15 S 3.533439 3.533458 4.369408 5.003824 5.003804 16 O 4.209866 4.209783 5.292506 6.100062 6.100113 17 O 4.242671 4.242577 4.684309 5.053684 5.053752 18 H 2.143306 2.773606 4.222410 4.921044 4.602121 19 H 2.773608 2.143307 3.453825 4.602122 4.921045 6 7 8 9 10 6 C 0.000000 7 C 2.441671 0.000000 8 C 3.780679 2.941127 0.000000 9 H 3.923017 4.658682 2.638009 0.000000 10 H 3.393749 5.305130 4.573302 2.493072 0.000000 11 H 2.134094 4.573303 5.305130 4.305543 2.458007 12 H 1.090239 2.638009 4.658682 5.013123 4.305543 13 H 2.702958 1.080028 4.021100 5.614307 5.937634 14 H 4.664382 4.021100 1.080028 2.438923 4.766248 15 S 4.369367 3.519475 3.519496 4.826737 5.854008 16 O 5.292621 3.801345 3.801150 5.672158 7.011429 17 O 4.684455 4.493472 4.493282 5.116687 5.727576 18 H 3.453824 1.081195 2.700800 4.926751 6.004962 19 H 4.222412 2.700802 1.081195 3.719179 5.562410 11 12 13 14 15 11 H 0.000000 12 H 2.493072 0.000000 13 H 4.766249 2.438924 0.000000 14 H 5.937634 5.614307 5.101032 0.000000 15 S 5.853978 4.826671 4.091712 4.091752 0.000000 16 O 7.011501 5.672347 4.332534 4.332246 1.406143 17 O 5.727675 5.116922 4.957613 4.957323 1.404768 18 H 5.562409 3.719179 1.799386 3.723099 3.459587 19 H 6.004963 4.926754 3.723100 1.799386 3.459582 16 17 18 19 16 O 0.000000 17 O 2.632815 0.000000 18 H 3.353163 4.668925 0.000000 19 H 3.352986 4.668776 2.082653 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4488932 0.5815058 0.5592443 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7979076082 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129396858339E-01 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-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=8.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.59D-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=6.36D-09 Max=6.14D-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 -0.000130556 -0.000003955 -0.000161988 2 6 -0.000130530 0.000003926 -0.000161934 3 6 -0.000066386 -0.000005732 -0.000070749 4 6 0.000005184 0.000003593 0.000009614 5 6 0.000005178 -0.000003601 0.000009602 6 6 -0.000066416 0.000005722 -0.000070782 7 6 -0.000193066 0.000005309 -0.000236098 8 6 -0.000192940 -0.000005318 -0.000235960 9 1 -0.000005771 -0.000000608 -0.000006564 10 1 0.000007121 -0.000000829 0.000004756 11 1 0.000007120 0.000000829 0.000004754 12 1 -0.000005775 0.000000608 -0.000006568 13 1 -0.000016214 0.000000369 -0.000020611 14 1 -0.000016197 -0.000000369 -0.000020591 15 16 0.000356939 -0.000000834 0.000617788 16 8 -0.000058135 0.000000382 0.000073566 17 8 0.000543833 0.000000510 0.000319212 18 1 -0.000021700 -0.000000015 -0.000023729 19 1 -0.000021688 0.000000014 -0.000023719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617788 RMS 0.000145757 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 = 0.009550416 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 12.21487 # 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 -0.901558 -0.744064 -0.962734 2 6 0 -0.901517 0.743980 -0.962772 3 6 0 -1.945355 1.416424 -0.169954 4 6 0 -2.868237 0.729205 0.529778 5 6 0 -2.868269 -0.729105 0.529825 6 6 0 -1.945421 -1.416410 -0.169866 7 6 0 0.000612 -1.470594 -1.643585 8 6 0 0.000704 1.470427 -1.643643 9 1 0 -1.934238 2.506556 -0.180206 10 1 0 -3.638890 1.229084 1.115042 11 1 0 -3.638943 -1.228911 1.115125 12 1 0 -1.934353 -2.506543 -0.180049 13 1 0 0.008858 -2.550530 -1.653460 14 1 0 0.009010 2.550362 -1.653572 15 16 0 2.079683 -0.000130 0.815826 16 8 0 3.155020 0.000121 -0.090239 17 8 0 1.864321 0.000254 2.204045 18 1 0 0.788011 -1.041205 -2.247410 19 1 0 0.788093 1.040966 -2.247432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488044 0.000000 3 C 2.526999 1.473207 0.000000 4 C 2.875055 2.468990 1.346701 0.000000 5 C 2.468990 2.875055 2.438187 1.458310 0.000000 6 C 1.473207 2.526998 2.832834 2.438187 1.346702 7 C 1.343620 2.486299 3.780641 4.218165 3.674778 8 C 2.486299 1.343620 2.441685 3.674778 4.218164 9 H 3.499329 2.187600 1.090237 2.129650 3.441811 10 H 3.962758 3.470713 2.134097 1.089183 2.184225 11 H 3.470713 3.962758 3.393738 2.184224 1.089183 12 H 2.187600 3.499329 3.922995 3.441811 2.129649 13 H 2.137587 3.487066 4.664382 4.878613 4.045019 14 H 3.487066 2.137587 2.703050 4.045019 4.878612 15 S 3.550283 3.550305 4.379420 5.009557 5.009534 16 O 4.215553 4.215464 5.293968 6.098821 6.098874 17 O 4.269963 4.269862 4.706914 5.072637 5.072710 18 H 2.143205 2.773389 4.222210 4.920902 4.602046 19 H 2.773391 2.143207 3.453784 4.602047 4.920903 6 7 8 9 10 6 C 0.000000 7 C 2.441685 0.000000 8 C 3.780641 2.941021 0.000000 9 H 3.922996 4.658631 2.638032 0.000000 10 H 3.393739 5.305116 4.573318 2.493079 0.000000 11 H 2.134098 4.573319 5.305116 4.305533 2.457994 12 H 1.090236 2.638032 4.658631 5.013099 4.305533 13 H 2.703051 1.080012 4.020976 5.614286 5.937688 14 H 4.664382 4.020977 1.080013 2.439044 4.766359 15 S 4.379372 3.540269 3.540293 4.836022 5.856840 16 O 5.294091 3.811323 3.811112 5.673699 7.008586 17 O 4.707072 4.521179 4.520971 5.137631 5.742933 18 H 3.453783 1.081193 2.700496 4.926517 6.004811 19 H 4.222212 2.700498 1.081193 3.719202 5.562356 11 12 13 14 15 11 H 0.000000 12 H 2.493079 0.000000 13 H 4.766360 2.439045 0.000000 14 H 5.937688 5.614286 5.100891 0.000000 15 S 5.856804 4.835944 4.109773 4.109820 0.000000 16 O 7.008663 5.673901 4.341408 4.341096 1.406167 17 O 5.743039 5.137885 4.982930 4.982613 1.404825 18 H 5.562355 3.719202 1.799422 3.722746 3.483629 19 H 6.004812 4.926520 3.722747 1.799421 3.483623 16 17 18 19 16 O 0.000000 17 O 2.632421 0.000000 18 H 3.367563 4.696651 0.000000 19 H 3.367370 4.696487 2.082170 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4421775 0.5795588 0.5564381 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5400690960 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130022676828E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-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=5.46D-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 -0.000123357 -0.000003806 -0.000152295 2 6 -0.000123324 0.000003779 -0.000152236 3 6 -0.000063627 -0.000005489 -0.000067798 4 6 0.000003309 0.000003438 0.000006338 5 6 0.000003301 -0.000003449 0.000006324 6 6 -0.000063659 0.000005480 -0.000067836 7 6 -0.000181661 0.000005033 -0.000220641 8 6 -0.000181528 -0.000005042 -0.000220495 9 1 -0.000005523 -0.000000583 -0.000006274 10 1 0.000006561 -0.000000792 0.000004116 11 1 0.000006561 0.000000793 0.000004115 12 1 -0.000005528 0.000000583 -0.000006279 13 1 -0.000015244 0.000000351 -0.000019246 14 1 -0.000015226 -0.000000351 -0.000019227 15 16 0.000340021 -0.000000882 0.000589343 16 8 -0.000064781 0.000000399 0.000068427 17 8 0.000524561 0.000000540 0.000297854 18 1 -0.000020436 -0.000000042 -0.000022101 19 1 -0.000020421 0.000000041 -0.000022088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589343 RMS 0.000138703 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 = 0.010346753 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 12.45918 # 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 -0.906895 -0.744051 -0.969255 2 6 0 -0.906852 0.743966 -0.969290 3 6 0 -1.948019 1.416414 -0.172963 4 6 0 -2.868340 0.729205 0.530145 5 6 0 -2.868372 -0.729104 0.530192 6 6 0 -1.948086 -1.416401 -0.172877 7 6 0 -0.007047 -1.470543 -1.653190 8 6 0 -0.006949 1.470375 -1.653241 9 1 0 -1.937092 2.506544 -0.183470 10 1 0 -3.636945 1.229077 1.118090 11 1 0 -3.636998 -1.228904 1.118172 12 1 0 -1.937210 -2.506531 -0.183316 13 1 0 0.001151 -2.550461 -1.663295 14 1 0 0.001312 2.550293 -1.663396 15 16 0 2.084953 -0.000145 0.825086 16 8 0 3.153597 0.000135 -0.088901 17 8 0 1.881129 0.000273 2.215103 18 1 0 0.778592 -1.040972 -2.259173 19 1 0 0.778681 1.040732 -2.259186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488017 0.000000 3 C 2.526980 1.473211 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 2.438182 1.346703 7 C 1.343609 2.486246 3.780604 4.218156 3.674788 8 C 2.486246 1.343609 2.441698 3.674788 4.218155 9 H 3.499304 2.187598 1.090235 2.129648 3.441804 10 H 3.962754 3.470720 2.134101 1.089177 2.184217 11 H 3.470720 3.962753 3.393728 2.184217 1.089177 12 H 2.187598 3.499303 3.922974 3.441804 2.129648 13 H 2.137606 3.487028 4.664382 4.878665 4.045107 14 H 3.487029 2.137606 2.703140 4.045107 4.878664 15 S 3.567101 3.567126 4.389488 5.015381 5.015354 16 O 4.220952 4.220856 5.295225 6.097416 6.097474 17 O 4.297351 4.297241 4.729766 5.091942 5.092021 18 H 2.143109 2.773180 4.222017 4.920765 4.601974 19 H 2.773182 2.143111 3.453745 4.601975 4.920767 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 4.658580 2.638054 0.000000 10 H 3.393729 5.305102 4.573333 2.493087 0.000000 11 H 2.134101 4.573334 5.305101 4.305523 2.457982 12 H 1.090234 2.638054 4.658580 5.013075 4.305523 13 H 2.703140 1.079997 4.020857 5.614265 5.937741 14 H 4.664382 4.020857 1.079998 2.439161 4.766466 15 S 4.389432 3.560953 3.560981 4.845360 5.859775 16 O 5.295357 3.820938 3.820709 5.675046 7.005612 17 O 4.729937 4.548868 4.548640 5.158813 5.758693 18 H 3.453745 1.081191 2.700202 4.926292 6.004665 19 H 4.222020 2.700204 1.081192 3.719223 5.562304 11 12 13 14 15 11 H 0.000000 12 H 2.493087 0.000000 13 H 4.766467 2.439162 0.000000 14 H 5.937740 5.614265 5.100754 0.000000 15 S 5.859733 4.845269 4.127757 4.127812 0.000000 16 O 7.005694 5.675263 4.349963 4.349626 1.406191 17 O 5.758807 5.159088 5.008246 5.007901 1.404882 18 H 5.562303 3.719224 1.799456 3.722405 3.507500 19 H 6.004667 4.926295 3.722407 1.799456 3.507493 16 17 18 19 16 O 0.000000 17 O 2.632035 0.000000 18 H 3.381514 4.724291 0.000000 19 H 3.381303 4.724110 2.081705 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4356635 0.5775915 0.5536503 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2852977641 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130615841369E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-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=2.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.08D-09 Max=5.19D-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 -0.000116160 -0.000003640 -0.000142650 2 6 -0.000116131 0.000003612 -0.000142588 3 6 -0.000060874 -0.000005233 -0.000064840 4 6 0.000001383 0.000003286 0.000003183 5 6 0.000001373 -0.000003295 0.000003166 6 6 -0.000060909 0.000005224 -0.000064881 7 6 -0.000170252 0.000004741 -0.000205358 8 6 -0.000170105 -0.000004746 -0.000205200 9 1 -0.000005276 -0.000000556 -0.000005983 10 1 0.000005988 -0.000000755 0.000003501 11 1 0.000005989 0.000000753 0.000003500 12 1 -0.000005280 0.000000555 -0.000005987 13 1 -0.000014278 0.000000331 -0.000017904 14 1 -0.000014260 -0.000000332 -0.000017885 15 16 0.000323360 -0.000000936 0.000560969 16 8 -0.000071391 0.000000422 0.000063543 17 8 0.000505124 0.000000571 0.000276399 18 1 -0.000019158 -0.000000064 -0.000020500 19 1 -0.000019143 0.000000062 -0.000020486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560969 RMS 0.000131699 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 = 0.011278515 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.70350 # 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 -0.912202 -0.744037 -0.975703 2 6 0 -0.912157 0.743952 -0.975736 3 6 0 -1.950714 1.416405 -0.176004 4 6 0 -2.868529 0.729204 0.530382 5 6 0 -2.868563 -0.729104 0.530428 6 6 0 -1.950783 -1.416392 -0.175920 7 6 0 -0.014621 -1.470494 -1.662630 8 6 0 -0.014517 1.470324 -1.662673 9 1 0 -1.939975 2.506531 -0.186759 10 1 0 -3.635136 1.229071 1.120926 11 1 0 -3.635189 -1.228898 1.121008 12 1 0 -1.940095 -2.506519 -0.186608 13 1 0 -0.006467 -2.550396 -1.672952 14 1 0 -0.006297 2.550226 -1.673041 15 16 0 2.090214 -0.000162 0.834370 16 8 0 3.151910 0.000151 -0.087716 17 8 0 1.898216 0.000294 2.226127 18 1 0 0.769297 -1.040748 -2.270713 19 1 0 0.769393 1.040508 -2.270716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487990 0.000000 3 C 2.526962 1.473216 0.000000 4 C 2.875057 2.469008 1.346704 0.000000 5 C 2.469008 2.875056 2.438176 1.458308 0.000000 6 C 1.473216 2.526962 2.832796 2.438176 1.346704 7 C 1.343598 2.486195 3.780568 4.218147 3.674798 8 C 2.486195 1.343598 2.441711 3.674798 4.218146 9 H 3.499278 2.187597 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 3.922953 3.441797 2.129647 13 H 2.137625 3.486992 4.664381 4.878714 4.045192 14 H 3.486993 2.137625 2.703226 4.045191 4.878714 15 S 3.583882 3.583911 4.399615 5.021306 5.021275 16 O 4.226032 4.225927 5.296257 6.095839 6.095901 17 O 4.324834 4.324714 4.752879 5.111626 5.111711 18 H 2.143017 2.772978 4.221832 4.920634 4.601905 19 H 2.772981 2.143019 3.453708 4.601907 4.920636 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 3.922953 4.658531 2.638074 0.000000 10 H 3.393719 5.305088 4.573348 2.493094 0.000000 11 H 2.134104 4.573348 5.305087 4.305512 2.457969 12 H 1.090232 2.638075 4.658530 5.013050 4.305513 13 H 2.703226 1.079982 4.020741 5.614244 5.937790 14 H 4.664382 4.020742 1.079983 2.439273 4.766569 15 S 4.399550 3.581510 3.581542 4.854754 5.862828 16 O 5.296399 3.830153 3.829903 5.676183 7.002503 17 O 4.753064 4.576526 4.576276 5.180246 5.774889 18 H 3.453708 1.081191 2.699919 4.926074 6.004525 19 H 4.221834 2.699922 1.081191 3.719244 5.562254 11 12 13 14 15 11 H 0.000000 12 H 2.493094 0.000000 13 H 4.766570 2.439275 0.000000 14 H 5.937790 5.614244 5.100622 0.000000 15 S 5.862780 4.854648 4.145651 4.145714 0.000000 16 O 7.002592 5.676415 4.358166 4.357799 1.406216 17 O 5.775012 5.180544 5.033553 5.033174 1.404939 18 H 5.562253 3.719245 1.799490 3.722077 3.531172 19 H 6.004527 4.926077 3.722079 1.799489 3.531164 16 17 18 19 16 O 0.000000 17 O 2.631658 0.000000 18 H 3.394966 4.751820 0.000000 19 H 3.394734 4.751619 2.081256 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4293569 0.5756040 0.5508819 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0337330734 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131176637947E-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=6.55D-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=5.75D-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=2.29D-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 -0.000109004 -0.000003465 -0.000133102 2 6 -0.000108976 0.000003437 -0.000133045 3 6 -0.000058132 -0.000004953 -0.000061870 4 6 -0.000000601 0.000003098 0.000000161 5 6 -0.000000606 -0.000003107 0.000000142 6 6 -0.000058169 0.000004943 -0.000061913 7 6 -0.000158880 0.000004435 -0.000190290 8 6 -0.000158717 -0.000004442 -0.000190116 9 1 -0.000005034 -0.000000528 -0.000005695 10 1 0.000005406 -0.000000712 0.000002910 11 1 0.000005404 0.000000712 0.000002908 12 1 -0.000005041 0.000000529 -0.000005701 13 1 -0.000013320 0.000000310 -0.000016582 14 1 -0.000013297 -0.000000311 -0.000016561 15 16 0.000307037 -0.000000986 0.000532759 16 8 -0.000077928 0.000000442 0.000058976 17 8 0.000485587 0.000000601 0.000254864 18 1 -0.000017874 -0.000000080 -0.000018931 19 1 -0.000017856 0.000000078 -0.000018914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532759 RMS 0.000124772 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 = 0.012372668 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 12.94781 # 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 -0.917472 -0.744024 -0.982071 2 6 0 -0.917425 0.743939 -0.982100 3 6 0 -1.953442 1.416395 -0.179077 4 6 0 -2.868818 0.729203 0.530478 5 6 0 -2.868852 -0.729103 0.530523 6 6 0 -1.953513 -1.416383 -0.178995 7 6 0 -0.022098 -1.470446 -1.671888 8 6 0 -0.021986 1.470276 -1.671921 9 1 0 -1.942889 2.506519 -0.190075 10 1 0 -3.633480 1.229064 1.123532 11 1 0 -3.633534 -1.228892 1.123613 12 1 0 -1.943013 -2.506507 -0.189927 13 1 0 -0.013986 -2.550333 -1.682416 14 1 0 -0.013803 2.550162 -1.682491 15 16 0 2.095465 -0.000182 0.843678 16 8 0 3.149937 0.000168 -0.086699 17 8 0 1.915600 0.000318 2.237113 18 1 0 0.760145 -1.040533 -2.282005 19 1 0 0.760251 1.040291 -2.281997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487963 0.000000 3 C 2.526944 1.473220 0.000000 4 C 2.875057 2.469017 1.346705 0.000000 5 C 2.469017 2.875057 2.438170 1.458307 0.000000 6 C 1.473219 2.526943 2.832778 2.438170 1.346705 7 C 1.343589 2.486145 3.780532 4.218138 3.674808 8 C 2.486145 1.343589 2.441723 3.674807 4.218137 9 H 3.499252 2.187595 1.090230 2.129646 3.441791 10 H 3.962744 3.470733 2.134107 1.089165 2.184201 11 H 3.470733 3.962743 3.393708 2.184201 1.089166 12 H 2.187594 3.499252 3.922931 3.441791 2.129646 13 H 2.137644 3.486957 4.664381 4.878762 4.045273 14 H 3.486957 2.137644 2.703309 4.045273 4.878762 15 S 3.600618 3.600651 4.409804 5.027346 5.027309 16 O 4.230760 4.230647 5.297048 6.094081 6.094147 17 O 4.352411 4.352279 4.776268 5.131719 5.131811 18 H 2.142930 2.772784 4.221653 4.920509 4.601839 19 H 2.772787 2.142931 3.453673 4.601841 4.920510 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 3.922932 4.658482 2.638093 0.000000 10 H 3.393708 5.305074 4.573361 2.493101 0.000000 11 H 2.134107 4.573362 5.305073 4.305502 2.457956 12 H 1.090230 2.638094 4.658482 5.013026 4.305502 13 H 2.703309 1.079968 4.020630 5.614223 5.937838 14 H 4.664381 4.020631 1.079969 2.439381 4.766668 15 S 4.409729 3.601919 3.601955 4.864205 5.866018 16 O 5.297201 3.838924 3.838651 5.677091 6.999256 17 O 4.776469 4.604140 4.603864 5.201944 5.791560 18 H 3.453672 1.081191 2.699647 4.925865 6.004390 19 H 4.221656 2.699650 1.081191 3.719264 5.562206 11 12 13 14 15 11 H 0.000000 12 H 2.493101 0.000000 13 H 4.766669 2.439382 0.000000 14 H 5.937838 5.614223 5.100495 0.000000 15 S 5.865963 4.864084 4.163436 4.163508 0.000000 16 O 6.999351 5.677342 4.365979 4.365579 1.406240 17 O 5.791694 5.202267 5.058836 5.058418 1.404995 18 H 5.562205 3.719265 1.799522 3.721761 3.554617 19 H 6.004392 4.925868 3.721763 1.799522 3.554606 16 17 18 19 16 O 0.000000 17 O 2.631290 0.000000 18 H 3.407863 4.779212 0.000000 19 H 3.407608 4.778988 2.080824 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4232650 0.5735961 0.5481338 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7855352030 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.chk" B after Tr= -0.000373 0.000000 -0.000464 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131705470982E-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=6.56D-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=5.90D-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=2.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.19D-09 Max=5.49D-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 -0.000101897 -0.000003270 -0.000123677 2 6 -0.000101854 0.000003239 -0.000123594 3 6 -0.000055458 -0.000004657 -0.000058928 4 6 -0.000002606 0.000002926 -0.000002717 5 6 -0.000002620 -0.000002937 -0.000002735 6 6 -0.000055500 0.000004649 -0.000058971 7 6 -0.000147599 0.000004122 -0.000175499 8 6 -0.000147429 -0.000004127 -0.000175328 9 1 -0.000004792 -0.000000499 -0.000005401 10 1 0.000004809 -0.000000667 0.000002346 11 1 0.000004810 0.000000666 0.000002344 12 1 -0.000004797 0.000000497 -0.000005408 13 1 -0.000012361 0.000000289 -0.000015279 14 1 -0.000012343 -0.000000289 -0.000015258 15 16 0.000291116 -0.000001044 0.000504751 16 8 -0.000084337 0.000000465 0.000054800 17 8 0.000466015 0.000000636 0.000233319 18 1 -0.000016587 -0.000000097 -0.000017391 19 1 -0.000016569 0.000000098 -0.000017375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504751 RMS 0.000117948 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 = 0.013656225 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.19212 # 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 -0.922701 -0.744011 -0.988348 2 6 0 -0.922651 0.743925 -0.988374 3 6 0 -1.956209 1.416385 -0.182185 4 6 0 -2.869220 0.729202 0.530423 5 6 0 -2.869254 -0.729103 0.530467 6 6 0 -1.956282 -1.416373 -0.182105 7 6 0 -0.029464 -1.470401 -1.680945 8 6 0 -0.029343 1.470230 -1.680969 9 1 0 -1.945838 2.506507 -0.193419 10 1 0 -3.631999 1.229058 1.125890 11 1 0 -3.632053 -1.228885 1.125970 12 1 0 -1.945965 -2.506495 -0.193275 13 1 0 -0.021390 -2.550272 -1.691668 14 1 0 -0.021196 2.550101 -1.691728 15 16 0 2.100705 -0.000204 0.853008 16 8 0 3.147655 0.000187 -0.085863 17 8 0 1.933301 0.000344 2.248051 18 1 0 0.751160 -1.040326 -2.293021 19 1 0 0.751276 1.040084 -2.293002 --------------------------------------------------------------------- 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 2.875058 2.469026 1.346707 0.000000 5 C 2.469026 2.875057 2.438164 1.458305 0.000000 6 C 1.473223 2.526925 2.832759 2.438165 1.346707 7 C 1.343580 2.486097 3.780498 4.218129 3.674817 8 C 2.486097 1.343579 2.441734 3.674816 4.218129 9 H 3.499227 2.187592 1.090228 2.129646 3.441784 10 H 3.962738 3.470739 2.134109 1.089159 2.184193 11 H 3.470739 3.962738 3.393697 2.184193 1.089160 12 H 2.187592 3.499226 3.922910 3.441784 2.129645 13 H 2.137662 3.486922 4.664379 4.878809 4.045352 14 H 3.486923 2.137663 2.703389 4.045351 4.878808 15 S 3.617295 3.617333 4.420057 5.033513 5.033471 16 O 4.235104 4.234981 5.297577 6.092131 6.092202 17 O 4.380079 4.379934 4.799949 5.152251 5.152352 18 H 2.142846 2.772598 4.221482 4.920388 4.601776 19 H 2.772601 2.142847 3.453640 4.601778 4.920390 6 7 8 9 10 6 C 0.000000 7 C 2.441735 0.000000 8 C 3.780498 2.940631 0.000000 9 H 3.922910 4.658435 2.638110 0.000000 10 H 3.393698 5.305060 4.573374 2.493108 0.000000 11 H 2.134109 4.573374 5.305059 4.305492 2.457943 12 H 1.090228 2.638111 4.658435 5.013002 4.305492 13 H 2.703389 1.079954 4.020524 5.614202 5.937884 14 H 4.664380 4.020525 1.079955 2.439484 4.766763 15 S 4.419971 3.622157 3.622198 4.873717 5.869365 16 O 5.297743 3.847207 3.846909 5.677753 6.995868 17 O 4.800168 4.631690 4.631386 5.223921 5.808748 18 H 3.453639 1.081192 2.699386 4.925663 6.004260 19 H 4.221485 2.699389 1.081192 3.719283 5.562160 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 5.937883 5.614202 5.100373 0.000000 15 S 5.869300 4.873577 4.181090 4.181172 0.000000 16 O 6.995971 5.678025 4.373362 4.372926 1.406266 17 O 5.808894 5.224273 5.084078 5.083619 1.405052 18 H 5.562159 3.719284 1.799554 3.721458 3.577796 19 H 6.004262 4.925666 3.721461 1.799554 3.577783 16 17 18 19 16 O 0.000000 17 O 2.630934 0.000000 18 H 3.420146 4.806432 0.000000 19 H 3.419865 4.806184 2.080410 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4173960 0.5715674 0.5454071 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5408812143 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.chk" B after Tr= -0.000372 0.000000 -0.000459 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132202867020E-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=6.57D-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=4.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.26D-07 Max=6.13D-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 -0.000094890 -0.000003062 -0.000114408 2 6 -0.000094851 0.000003030 -0.000114336 3 6 -0.000052815 -0.000004338 -0.000055974 4 6 -0.000004668 0.000002727 -0.000005456 5 6 -0.000004681 -0.000002740 -0.000005480 6 6 -0.000052856 0.000004330 -0.000056024 7 6 -0.000136436 0.000003798 -0.000161011 8 6 -0.000136256 -0.000003801 -0.000160824 9 1 -0.000004557 -0.000000464 -0.000005115 10 1 0.000004207 -0.000000620 0.000001813 11 1 0.000004207 0.000000619 0.000001812 12 1 -0.000004563 0.000000464 -0.000005121 13 1 -0.000011428 0.000000267 -0.000014018 14 1 -0.000011406 -0.000000267 -0.000013994 15 16 0.000275710 -0.000001103 0.000477053 16 8 -0.000090600 0.000000487 0.000051069 17 8 0.000446465 0.000000673 0.000211784 18 1 -0.000015301 -0.000000107 -0.000015893 19 1 -0.000015281 0.000000107 -0.000015875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000477053 RMS 0.000111257 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 = 0.015167451 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.43643 # 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 -0.927881 -0.743998 -0.994523 2 6 0 -0.927828 0.743911 -0.994546 3 6 0 -1.959018 1.416376 -0.185327 4 6 0 -2.869749 0.729201 0.530203 5 6 0 -2.869785 -0.729102 0.530246 6 6 0 -1.959094 -1.416364 -0.185251 7 6 0 -0.036703 -1.470358 -1.689782 8 6 0 -0.036572 1.470186 -1.689794 9 1 0 -1.948826 2.506494 -0.196791 10 1 0 -3.630717 1.229051 1.127976 11 1 0 -3.630772 -1.228879 1.128056 12 1 0 -1.948957 -2.506483 -0.196651 13 1 0 -0.028665 -2.550214 -1.700690 14 1 0 -0.028457 2.550042 -1.700733 15 16 0 2.105934 -0.000228 0.862357 16 8 0 3.145040 0.000209 -0.085225 17 8 0 1.951340 0.000375 2.258934 18 1 0 0.742366 -1.040128 -2.303731 19 1 0 0.742493 1.039884 -2.303698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487909 0.000000 3 C 2.526907 1.473227 0.000000 4 C 2.875058 2.469035 1.346708 0.000000 5 C 2.469035 2.875057 2.438158 1.458303 0.000000 6 C 1.473227 2.526907 2.832740 2.438159 1.346708 7 C 1.343571 2.486050 3.780465 4.218121 3.674825 8 C 2.486050 1.343571 2.441744 3.674824 4.218120 9 H 3.499201 2.187590 1.090226 2.129645 3.441777 10 H 3.962732 3.470745 2.134111 1.089153 2.184185 11 H 3.470745 3.962732 3.393686 2.184184 1.089153 12 H 2.187590 3.499200 3.922888 3.441777 2.129645 13 H 2.137680 3.486889 4.664378 4.878853 4.045428 14 H 3.486890 2.137681 2.703465 4.045427 4.878852 15 S 3.633901 3.633944 4.430378 5.039824 5.039775 16 O 4.239027 4.238893 5.297826 6.089981 6.090059 17 O 4.407833 4.407674 4.823938 5.173259 5.173369 18 H 2.142765 2.772419 4.221317 4.920272 4.601716 19 H 2.772422 2.142767 3.453607 4.601718 4.920274 6 7 8 9 10 6 C 0.000000 7 C 2.441745 0.000000 8 C 3.780465 2.940545 0.000000 9 H 3.922889 4.658390 2.638126 0.000000 10 H 3.393687 5.305046 4.573385 2.493115 0.000000 11 H 2.134112 4.573386 5.305045 4.305481 2.457930 12 H 1.090226 2.638127 4.658389 5.012977 4.305481 13 H 2.703466 1.079941 4.020423 5.614181 5.937927 14 H 4.664378 4.020424 1.079942 2.439582 4.766854 15 S 4.430280 3.642196 3.642242 4.883291 5.872891 16 O 5.298006 3.854952 3.854625 5.678150 6.992338 17 O 4.824177 4.659155 4.658819 5.246191 5.826498 18 H 3.453606 1.081193 2.699137 4.925468 6.004135 19 H 4.221321 2.699140 1.081194 3.719301 5.562116 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 5.937926 5.614181 5.100256 0.000000 15 S 5.872817 4.883130 4.198590 4.198682 0.000000 16 O 6.992449 5.678444 4.380272 4.379794 1.406290 17 O 5.826657 5.246576 5.109261 5.108754 1.405107 18 H 5.562115 3.719302 1.799586 3.721168 3.600670 19 H 6.004137 4.925472 3.721171 1.799585 3.600655 16 17 18 19 16 O 0.000000 17 O 2.630589 0.000000 18 H 3.431751 4.833444 0.000000 19 H 3.431440 4.833168 2.080012 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4117596 0.5695178 0.5427028 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.2999758862 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132669474911E-01 A.U. after 12 cycles NFock= 11 Conv=0.32D-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=6.35D-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=6.68D-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 -0.000088028 -0.000002832 -0.000105334 2 6 -0.000087994 0.000002797 -0.000105257 3 6 -0.000050219 -0.000003997 -0.000053066 4 6 -0.000006772 0.000002505 -0.000008037 5 6 -0.000006777 -0.000002516 -0.000008059 6 6 -0.000050270 0.000003986 -0.000053122 7 6 -0.000125438 0.000003463 -0.000146882 8 6 -0.000125237 -0.000003463 -0.000146673 9 1 -0.000004327 -0.000000428 -0.000004833 10 1 0.000003597 -0.000000569 0.000001312 11 1 0.000003595 0.000000568 0.000001310 12 1 -0.000004335 0.000000429 -0.000004840 13 1 -0.000010512 0.000000243 -0.000012790 14 1 -0.000010483 -0.000000243 -0.000012762 15 16 0.000260899 -0.000001164 0.000449755 16 8 -0.000096686 0.000000512 0.000047853 17 8 0.000427007 0.000000711 0.000190283 18 1 -0.000014021 -0.000000113 -0.000014439 19 1 -0.000013999 0.000000109 -0.000014420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449755 RMS 0.000104727 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 15 Maximum DWI gradient std dev = 0.016954922 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.68074 # 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 -0.933005 -0.743986 -1.000585 2 6 0 -0.932948 0.743897 -1.000603 3 6 0 -1.961876 1.416366 -0.188506 4 6 0 -2.870425 0.729200 0.529804 5 6 0 -2.870461 -0.729101 0.529846 6 6 0 -1.961955 -1.416355 -0.188433 7 6 0 -0.043797 -1.470318 -1.698374 8 6 0 -0.043654 1.470145 -1.698371 9 1 0 -1.951859 2.506481 -0.200192 10 1 0 -3.629662 1.229044 1.129766 11 1 0 -3.629718 -1.228872 1.129845 12 1 0 -1.951995 -2.506471 -0.200058 13 1 0 -0.035794 -2.550159 -1.709458 14 1 0 -0.035567 2.549986 -1.709479 15 16 0 2.111151 -0.000256 0.871722 16 8 0 3.142066 0.000233 -0.084801 17 8 0 1.969738 0.000409 2.269750 18 1 0 0.733790 -1.039938 -2.314099 19 1 0 0.733930 1.039693 -2.314050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487883 0.000000 3 C 2.526889 1.473230 0.000000 4 C 2.875058 2.469043 1.346709 0.000000 5 C 2.469043 2.875057 2.438152 1.458301 0.000000 6 C 1.473230 2.526888 2.832721 2.438152 1.346709 7 C 1.343563 2.486006 3.780433 4.218113 3.674833 8 C 2.486006 1.343562 2.441754 3.674832 4.218112 9 H 3.499175 2.187587 1.090224 2.129645 3.441770 10 H 3.962726 3.470750 2.134113 1.089147 2.184176 11 H 3.470750 3.962726 3.393675 2.184175 1.089147 12 H 2.187587 3.499175 3.922867 3.441770 2.129644 13 H 2.137698 3.486857 4.664377 4.878896 4.045500 14 H 3.486858 2.137699 2.703539 4.045500 4.878895 15 S 3.650418 3.650467 4.440772 5.046297 5.046242 16 O 4.242491 4.242343 5.297775 6.087625 6.087709 17 O 4.435666 4.435490 4.848252 5.194779 5.194900 18 H 2.142688 2.772247 4.221160 4.920162 4.601659 19 H 2.772251 2.142690 3.453577 4.601661 4.920164 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 3.922867 4.658346 2.638139 0.000000 10 H 3.393676 5.305032 4.573395 2.493122 0.000000 11 H 2.134114 4.573396 5.305031 4.305471 2.457916 12 H 1.090224 2.638140 4.658345 5.012953 4.305471 13 H 2.703539 1.079928 4.020327 5.614161 5.937968 14 H 4.664377 4.020328 1.079929 2.439675 4.766940 15 S 4.440660 3.662004 3.662055 4.892932 5.876623 16 O 5.297971 3.862106 3.861744 5.678263 6.988666 17 O 4.848515 4.686509 4.686135 5.268770 5.844860 18 H 3.453576 1.081196 2.698899 4.925282 6.004015 19 H 4.221163 2.698902 1.081197 3.719318 5.562073 11 12 13 14 15 11 H 0.000000 12 H 2.493122 0.000000 13 H 4.766942 2.439677 0.000000 14 H 5.937967 5.614161 5.100145 0.000000 15 S 5.876539 4.892748 4.215906 4.216009 0.000000 16 O 6.988786 5.678583 4.386662 4.386135 1.406315 17 O 5.845035 5.269193 5.134359 5.133796 1.405162 18 H 5.562072 3.719318 1.799616 3.720891 3.623192 19 H 6.004018 4.925285 3.720894 1.799615 3.623172 16 17 18 19 16 O 0.000000 17 O 2.630259 0.000000 18 H 3.442604 4.860202 0.000000 19 H 3.442259 4.859892 2.079631 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4063675 0.5674468 0.5400224 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.0630532631 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.chk" B after Tr= -0.000369 0.000000 -0.000447 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133106063900E-01 A.U. after 12 cycles NFock= 11 Conv=0.32D-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=6.57D-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=2.66D-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 -0.000081314 -0.000002591 -0.000096468 2 6 -0.000081269 0.000002552 -0.000096376 3 6 -0.000047717 -0.000003636 -0.000050216 4 6 -0.000008892 0.000002280 -0.000010453 5 6 -0.000008901 -0.000002293 -0.000010476 6 6 -0.000047772 0.000003628 -0.000050277 7 6 -0.000114665 0.000003114 -0.000133164 8 6 -0.000114447 -0.000003114 -0.000132943 9 1 -0.000004107 -0.000000392 -0.000004554 10 1 0.000002980 -0.000000514 0.000000845 11 1 0.000002979 0.000000513 0.000000843 12 1 -0.000004114 0.000000392 -0.000004561 13 1 -0.000009605 0.000000220 -0.000011587 14 1 -0.000009577 -0.000000219 -0.000011558 15 16 0.000246757 -0.000001231 0.000422930 16 8 -0.000102556 0.000000538 0.000045222 17 8 0.000407705 0.000000753 0.000168845 18 1 -0.000012754 -0.000000114 -0.000013036 19 1 -0.000012730 0.000000112 -0.000013016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422930 RMS 0.000098389 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 = 0.019076947 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 13.92505 # 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 -0.938065 -0.743973 -1.006518 2 6 0 -0.938004 0.743884 -1.006531 3 6 0 -1.964789 1.416356 -0.191723 4 6 0 -2.871266 0.729199 0.529210 5 6 0 -2.871303 -0.729100 0.529251 6 6 0 -1.964871 -1.416346 -0.191654 7 6 0 -0.050725 -1.470281 -1.706693 8 6 0 -0.050570 1.470106 -1.706674 9 1 0 -1.954941 2.506469 -0.203624 10 1 0 -3.628865 1.229037 1.131233 11 1 0 -3.628922 -1.228866 1.131310 12 1 0 -1.955083 -2.506459 -0.203497 13 1 0 -0.042754 -2.550107 -1.717943 14 1 0 -0.042508 2.549933 -1.717941 15 16 0 2.116356 -0.000288 0.881096 16 8 0 3.138709 0.000260 -0.084609 17 8 0 1.988517 0.000448 2.280484 18 1 0 0.725464 -1.039756 -2.324084 19 1 0 0.725620 1.039511 -2.324016 --------------------------------------------------------------------- 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 2.875058 2.469052 1.346711 0.000000 5 C 2.469052 2.875057 2.438146 1.458299 0.000000 6 C 1.473234 2.526870 2.832702 2.438146 1.346711 7 C 1.343555 2.485963 3.780402 4.218106 3.674841 8 C 2.485963 1.343555 2.441762 3.674840 4.218105 9 H 3.499149 2.187584 1.090222 2.129645 3.441763 10 H 3.962720 3.470755 2.134115 1.089140 2.184167 11 H 3.470755 3.962719 3.393663 2.184166 1.089140 12 H 2.187584 3.499149 3.922845 3.441763 2.129644 13 H 2.137716 3.486826 4.664375 4.878936 4.045570 14 H 3.486827 2.137716 2.703609 4.045569 4.878936 15 S 3.666830 3.666884 4.451243 5.052954 5.052891 16 O 4.245455 4.245292 5.297404 6.085057 6.085149 17 O 4.463566 4.463372 4.872908 5.216850 5.216983 18 H 2.142615 2.772083 4.221008 4.920056 4.601604 19 H 2.772087 2.142617 3.453547 4.601606 4.920059 6 7 8 9 10 6 C 0.000000 7 C 2.441763 0.000000 8 C 3.780402 2.940386 0.000000 9 H 3.922845 4.658303 2.638150 0.000000 10 H 3.393664 5.305018 4.573404 2.493129 0.000000 11 H 2.134115 4.573405 5.305017 4.305460 2.457903 12 H 1.090222 2.638151 4.658303 5.012928 4.305460 13 H 2.703610 1.079915 4.020237 5.614141 5.938007 14 H 4.664375 4.020238 1.079916 2.439763 4.767023 15 S 4.451115 3.681544 3.681600 4.902642 5.880592 16 O 5.297618 3.868609 3.868209 5.678073 6.984856 17 O 4.873197 4.713717 4.713300 5.291672 5.863889 18 H 3.453546 1.081200 2.698672 4.925102 6.003900 19 H 4.221012 2.698676 1.081200 3.719333 5.562032 11 12 13 14 15 11 H 0.000000 12 H 2.493129 0.000000 13 H 4.767024 2.439765 0.000000 14 H 5.938006 5.614142 5.100040 0.000000 15 S 5.880495 4.902433 4.233006 4.233121 0.000000 16 O 6.984986 5.678423 4.392478 4.391895 1.406339 17 O 5.864080 5.292138 5.159342 5.158715 1.405215 18 H 5.562031 3.719333 1.799646 3.720626 3.645305 19 H 6.003903 4.925106 3.720629 1.799645 3.645280 16 17 18 19 16 O 0.000000 17 O 2.629943 0.000000 18 H 3.452627 4.886652 0.000000 19 H 3.452243 4.886305 2.079267 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4012332 0.5653540 0.5373671 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.8303786791 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.chk" B after Tr= -0.000367 0.000000 -0.000440 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133513518798E-01 A.U. after 12 cycles NFock= 11 Conv=0.32D-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=6.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 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 -0.000074795 -0.000002328 -0.000087851 2 6 -0.000074746 0.000002288 -0.000087753 3 6 -0.000045297 -0.000003254 -0.000047421 4 6 -0.000011036 0.000002038 -0.000012706 5 6 -0.000011048 -0.000002051 -0.000012732 6 6 -0.000045357 0.000003246 -0.000047485 7 6 -0.000104139 0.000002759 -0.000119882 8 6 -0.000103903 -0.000002757 -0.000119644 9 1 -0.000003893 -0.000000353 -0.000004280 10 1 0.000002360 -0.000000457 0.000000414 11 1 0.000002360 0.000000455 0.000000411 12 1 -0.000003901 0.000000352 -0.000004288 13 1 -0.000008726 0.000000194 -0.000010427 14 1 -0.000008697 -0.000000194 -0.000010397 15 16 0.000233372 -0.000001303 0.000396668 16 8 -0.000108186 0.000000566 0.000043224 17 8 0.000388611 0.000000799 0.000147499 18 1 -0.000011503 -0.000000110 -0.000011684 19 1 -0.000011477 0.000000108 -0.000011663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396668 RMS 0.000092272 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 = 0.021597059 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 14.16936 # 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 -0.943052 -0.743961 -1.012305 2 6 0 -0.942986 0.743870 -1.012312 3 6 0 -1.967765 1.416346 -0.194979 4 6 0 -2.872295 0.729197 0.528404 5 6 0 -2.872334 -0.729100 0.528444 6 6 0 -1.967851 -1.416337 -0.194915 7 6 0 -0.057466 -1.470246 -1.714706 8 6 0 -0.057295 1.470070 -1.714669 9 1 0 -1.958080 2.506456 -0.207088 10 1 0 -3.628360 1.229030 1.132345 11 1 0 -3.628419 -1.228859 1.132420 12 1 0 -1.958229 -2.506447 -0.206968 13 1 0 -0.049525 -2.550058 -1.726115 14 1 0 -0.049256 2.549883 -1.726085 15 16 0 2.121547 -0.000324 0.890471 16 8 0 3.134940 0.000292 -0.084665 17 8 0 2.007699 0.000492 2.291118 18 1 0 0.717424 -1.039583 -2.333639 19 1 0 0.717599 1.039336 -2.333549 --------------------------------------------------------------------- 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 2.875058 2.469060 1.346712 0.000000 5 C 2.469060 2.875057 2.438139 1.458297 0.000000 6 C 1.473237 2.526852 2.832682 2.438140 1.346712 7 C 1.343547 2.485923 3.780373 4.218099 3.674847 8 C 2.485923 1.343547 2.441769 3.674847 4.218097 9 H 3.499124 2.187581 1.090220 2.129644 3.441756 10 H 3.962713 3.470759 2.134117 1.089133 2.184158 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 2.137733 3.486797 4.664374 4.878976 4.045637 14 H 3.486798 2.137734 2.703676 4.045636 4.878975 15 S 3.683113 3.683174 4.461796 5.059818 5.059746 16 O 4.247876 4.247696 5.296695 6.082272 6.082373 17 O 4.491520 4.491304 4.897922 5.239515 5.239662 18 H 2.142545 2.771925 4.220864 4.919955 4.601552 19 H 2.771930 2.142547 3.453519 4.601554 4.919958 6 7 8 9 10 6 C 0.000000 7 C 2.441770 0.000000 8 C 3.780373 2.940315 0.000000 9 H 3.922823 4.658262 2.638159 0.000000 10 H 3.393652 5.305005 4.573412 2.493136 0.000000 11 H 2.134117 4.573413 5.305003 4.305449 2.457889 12 H 1.090220 2.638160 4.658262 5.012903 4.305449 13 H 2.703677 1.079902 4.020152 5.614122 5.938044 14 H 4.664374 4.020153 1.079903 2.439846 4.767102 15 S 4.461651 3.700772 3.700833 4.912427 5.884832 16 O 5.296930 3.874399 3.873955 5.677561 6.980913 17 O 4.898241 4.740739 4.740273 5.314913 5.883641 18 H 3.453518 1.081204 2.698457 4.924930 6.003790 19 H 4.220868 2.698461 1.081205 3.719347 5.561993 11 12 13 14 15 11 H 0.000000 12 H 2.493136 0.000000 13 H 4.767103 2.439849 0.000000 14 H 5.938043 5.614122 5.099941 0.000000 15 S 5.884722 4.912189 4.249849 4.249977 0.000000 16 O 6.981055 5.677946 4.397665 4.397019 1.406363 17 O 5.883852 5.315427 5.184172 5.183472 1.405267 18 H 5.561991 3.719347 1.799676 3.720374 3.666947 19 H 6.003792 4.924935 3.720377 1.799675 3.666916 16 17 18 19 16 O 0.000000 17 O 2.629643 0.000000 18 H 3.461734 4.912733 0.000000 19 H 3.461305 4.912342 2.078919 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963725 0.5632389 0.5347389 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.6022595882 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\irc_chele_reaction.chk" B after Tr= -0.000364 0.000000 -0.000431 Rot= 1.000000 0.000000 -0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133892835020E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-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=6.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 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 -0.000068490 -0.000002046 -0.000079509 2 6 -0.000068437 0.000002004 -0.000079403 3 6 -0.000042976 -0.000002853 -0.000044691 4 6 -0.000013199 0.000001781 -0.000014794 5 6 -0.000013213 -0.000001796 -0.000014824 6 6 -0.000043041 0.000002844 -0.000044762 7 6 -0.000093903 0.000002395 -0.000107073 8 6 -0.000093649 -0.000002392 -0.000106818 9 1 -0.000003689 -0.000000311 -0.000004013 10 1 0.000001741 -0.000000397 0.000000016 11 1 0.000001740 0.000000395 0.000000014 12 1 -0.000003698 0.000000311 -0.000004022 13 1 -0.000007874 0.000000169 -0.000009311 14 1 -0.000007842 -0.000000168 -0.000009278 15 16 0.000220818 -0.000001382 0.000371035 16 8 -0.000113556 0.000000597 0.000041920 17 8 0.000369784 0.000000850 0.000126266 18 1 -0.000010273 -0.000000101 -0.000010388 19 1 -0.000010245 0.000000100 -0.000010365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371035 RMS 0.000086405 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 = 0.024594478 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.41366 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001497 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.004002 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01739 -14.41366 2 -0.01735 -14.16936 3 -0.01731 -13.92505 4 -0.01727 -13.68074 5 -0.01722 -13.43643 6 -0.01717 -13.19212 7 -0.01712 -12.94781 8 -0.01706 -12.70350 9 -0.01700 -12.45918 10 -0.01694 -12.21487 11 -0.01688 -11.97055 12 -0.01681 -11.72624 13 -0.01673 -11.48192 14 -0.01666 -11.23760 15 -0.01658 -10.99328 16 -0.01650 -10.74897 17 -0.01641 -10.50465 18 -0.01632 -10.26033 19 -0.01623 -10.01601 20 -0.01614 -9.77169 21 -0.01604 -9.52738 22 -0.01593 -9.28306 23 -0.01583 -9.03874 24 -0.01572 -8.79442 25 -0.01560 -8.55010 26 -0.01548 -8.30579 27 -0.01536 -8.06147 28 -0.01523 -7.81715 29 -0.01510 -7.57284 30 -0.01495 -7.32852 31 -0.01480 -7.08421 32 -0.01464 -6.83989 33 -0.01447 -6.59558 34 -0.01429 -6.35126 35 -0.01409 -6.10694 36 -0.01388 -5.86263 37 -0.01366 -5.61831 38 -0.01341 -5.37400 39 -0.01315 -5.12969 40 -0.01286 -4.88538 41 -0.01255 -4.64109 42 -0.01221 -4.39680 43 -0.01184 -4.15252 44 -0.01143 -3.90825 45 -0.01098 -3.66399 46 -0.01049 -3.41973 47 -0.00994 -3.17548 48 -0.00935 -2.93122 49 -0.00869 -2.68697 50 -0.00797 -2.44271 51 -0.00718 -2.19845 52 -0.00633 -1.95418 53 -0.00543 -1.70990 54 -0.00448 -1.46561 55 -0.00350 -1.22133 56 -0.00254 -0.97704 57 -0.00162 -0.73276 58 -0.00082 -0.48849 59 -0.00023 -0.24426 60 0.00000 0.00000 61 -0.00031 0.24427 62 -0.00137 0.48851 63 -0.00340 0.73278 64 -0.00648 0.97707 65 -0.01054 1.22136 66 -0.01538 1.46565 67 -0.02079 1.70993 68 -0.02656 1.95422 69 -0.03253 2.19850 70 -0.03855 2.44279 71 -0.04450 2.68708 72 -0.05026 2.93136 73 -0.05573 3.17564 74 -0.06084 3.41991 75 -0.06550 3.66417 76 -0.06965 3.90838 77 -0.07326 4.15253 78 -0.07631 4.39657 79 -0.07885 4.64045 80 -0.08093 4.88423 81 -0.08268 5.12808 82 -0.08415 5.37207 83 -0.08540 5.61614 84 -0.08648 5.86019 85 -0.08741 6.10418 86 -0.08822 6.34814 87 -0.08895 6.59213 88 -0.08963 6.83619 89 -0.09026 7.08034 90 -0.09087 7.32456 91 -0.09145 7.56883 92 -0.09202 7.81312 93 -0.09257 8.05742 94 -0.09310 8.30173 95 -0.09362 8.54604 96 -0.09413 8.79036 97 -0.09462 9.03467 98 -0.09510 9.27899 99 -0.09556 9.52331 100 -0.09601 9.76762 101 -0.09645 10.01194 102 -0.09687 10.25626 103 -0.09729 10.50057 104 -0.09768 10.74489 105 -0.09807 10.98921 106 -0.09845 11.23352 107 -0.09881 11.47784 108 -0.09916 11.72216 109 -0.09950 11.96648 110 -0.09983 12.21079 111 -0.10014 12.45511 112 -0.10045 12.69943 113 -0.10075 12.94374 114 -0.10103 13.18806 115 -0.10130 13.43238 116 -0.10157 13.67670 117 -0.10182 13.92101 118 -0.10207 14.16533 119 -0.10230 14.40965 120 -0.10253 14.65397 121 -0.10274 14.89828 122 -0.10295 15.14260 123 -0.10314 15.38692 124 -0.10333 15.63123 125 -0.10351 15.87555 126 -0.10369 16.11987 127 -0.10385 16.36418 128 -0.10401 16.60850 129 -0.10415 16.85282 130 -0.10429 17.09714 131 -0.10443 17.34145 132 -0.10455 17.58577 133 -0.10467 17.83009 134 -0.10478 18.07440 135 -0.10488 18.31872 136 -0.10498 18.56304 137 -0.10507 18.80736 138 -0.10515 19.05167 139 -0.10523 19.29599 140 -0.10530 19.54031 141 -0.10536 19.78463 142 -0.10541 20.02895 143 -0.10547 20.27327 144 -0.10551 20.51759 145 -0.10555 20.76191 -------------------------------------------------------------------------- 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 -0.943052 -0.743961 -1.012305 2 6 0 -0.942986 0.743870 -1.012312 3 6 0 -1.967765 1.416346 -0.194979 4 6 0 -2.872295 0.729197 0.528404 5 6 0 -2.872334 -0.729100 0.528444 6 6 0 -1.967851 -1.416337 -0.194915 7 6 0 -0.057466 -1.470246 -1.714706 8 6 0 -0.057295 1.470070 -1.714669 9 1 0 -1.958080 2.506456 -0.207088 10 1 0 -3.628360 1.229030 1.132345 11 1 0 -3.628419 -1.228859 1.132420 12 1 0 -1.958229 -2.506447 -0.206968 13 1 0 -0.049525 -2.550058 -1.726115 14 1 0 -0.049256 2.549883 -1.726085 15 16 0 2.121547 -0.000324 0.890471 16 8 0 3.134940 0.000292 -0.084665 17 8 0 2.007699 0.000492 2.291118 18 1 0 0.717424 -1.039583 -2.333639 19 1 0 0.717599 1.039336 -2.333549 --------------------------------------------------------------------- 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 2.875058 2.469060 1.346712 0.000000 5 C 2.469060 2.875057 2.438139 1.458297 0.000000 6 C 1.473237 2.526852 2.832682 2.438140 1.346712 7 C 1.343547 2.485923 3.780373 4.218099 3.674847 8 C 2.485923 1.343547 2.441769 3.674847 4.218097 9 H 3.499124 2.187581 1.090220 2.129644 3.441756 10 H 3.962713 3.470759 2.134117 1.089133 2.184158 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 2.137733 3.486797 4.664374 4.878976 4.045637 14 H 3.486798 2.137734 2.703676 4.045636 4.878975 15 S 3.683113 3.683174 4.461796 5.059818 5.059746 16 O 4.247876 4.247696 5.296695 6.082272 6.082373 17 O 4.491520 4.491304 4.897922 5.239515 5.239662 18 H 2.142545 2.771925 4.220864 4.919955 4.601552 19 H 2.771930 2.142547 3.453519 4.601554 4.919958 6 7 8 9 10 6 C 0.000000 7 C 2.441770 0.000000 8 C 3.780373 2.940315 0.000000 9 H 3.922823 4.658262 2.638159 0.000000 10 H 3.393652 5.305005 4.573412 2.493136 0.000000 11 H 2.134117 4.573413 5.305003 4.305449 2.457889 12 H 1.090220 2.638160 4.658262 5.012903 4.305449 13 H 2.703677 1.079902 4.020152 5.614122 5.938044 14 H 4.664374 4.020153 1.079903 2.439846 4.767102 15 S 4.461651 3.700772 3.700833 4.912427 5.884832 16 O 5.296930 3.874399 3.873955 5.677561 6.980913 17 O 4.898241 4.740739 4.740273 5.314913 5.883641 18 H 3.453518 1.081204 2.698457 4.924930 6.003790 19 H 4.220868 2.698461 1.081205 3.719347 5.561993 11 12 13 14 15 11 H 0.000000 12 H 2.493136 0.000000 13 H 4.767103 2.439849 0.000000 14 H 5.938043 5.614122 5.099941 0.000000 15 S 5.884722 4.912189 4.249849 4.249977 0.000000 16 O 6.981055 5.677946 4.397665 4.397019 1.406363 17 O 5.883852 5.315427 5.184172 5.183472 1.405267 18 H 5.561991 3.719347 1.799676 3.720374 3.666947 19 H 6.003792 4.924935 3.720377 1.799675 3.666916 16 17 18 19 16 O 0.000000 17 O 2.629643 0.000000 18 H 3.461734 4.912733 0.000000 19 H 3.461305 4.912342 2.078919 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963725 0.5632389 0.5347389 ********************************************************************** 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 -0.72376 Alpha occ. eigenvalues -- -0.63252 -0.60973 -0.59671 -0.56232 -0.54734 Alpha occ. eigenvalues -- -0.54249 -0.53175 -0.52822 -0.51054 -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 -- -0.03313 -0.01611 0.01398 0.03361 0.03433 Alpha virt. eigenvalues -- 0.08980 0.11232 0.13537 0.13851 0.14948 Alpha virt. eigenvalues -- 0.16350 0.18497 0.19249 0.19411 0.20736 Alpha virt. eigenvalues -- 0.21034 0.21336 0.21539 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 3.946344 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.946365 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.174320 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.133037 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.133023 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.174339 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 S 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 O 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 4.369089 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.369071 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847565 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851640 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.851643 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 S 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 O 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 0.841573 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841570 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.856727 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.576386 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.567730 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.836008 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 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.836006 Mulliken charges: 1 1 C 0.053656 2 C 0.053635 3 C -0.174320 4 C -0.133037 5 C -0.133023 6 C -0.174339 7 C -0.369089 8 C -0.369071 9 H 0.152435 10 H 0.148360 11 H 0.148357 12 H 0.152434 13 H 0.158427 14 H 0.158430 15 S 1.143273 16 O -0.576386 17 O -0.567730 18 H 0.163992 19 H 0.163994 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053656 2 C 0.053635 3 C -0.021885 4 C 0.015322 5 C 0.015335 6 C -0.021905 7 C -0.046670 8 C -0.046647 15 S 1.143273 16 O -0.576386 17 O -0.567730 APT charges: 1 1 C 0.053656 2 C 0.053635 3 C -0.174320 4 C -0.133037 5 C -0.133023 6 C -0.174339 7 C -0.369089 8 C -0.369071 9 H 0.152435 10 H 0.148360 11 H 0.148357 12 H 0.152434 13 H 0.158427 14 H 0.158430 15 S 1.143273 16 O -0.576386 17 O -0.567730 18 H 0.163992 19 H 0.163994 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.053656 2 C 0.053635 3 C -0.021885 4 C 0.015322 5 C 0.015335 6 C -0.021905 7 C -0.046670 8 C -0.046647 15 S 1.143273 16 O -0.576386 17 O -0.567730 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4963 Y= -0.0031 Z= -0.6507 Tot= 2.5797 N-N= 3.206022595882D+02 E-N=-5.697972165313D+02 KE=-3.403487197612D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.168 0.003 70.631 -51.871 0.007 77.911 This type of calculation cannot be archived. In the beginning the Universe was created. This has made a lot of people very angry and been widely regarded as a bad move. -D.Adams Job cpu time: 0 days 0 hours 12 minutes 44.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 09 16:37:07 2016.