Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 22208. 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 15-Feb-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_x yleneSO2_IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.77856 0.14925 -0.76692 C -1.93567 1.17375 -0.49839 C -0.76262 0.99853 0.35239 C -0.4897 -0.33525 0.88069 C -1.42801 -1.40189 0.54133 C -2.51575 -1.17078 -0.23119 H -3.66157 0.27951 -1.38875 H -2.10958 2.17192 -0.90127 H -1.21516 -2.39385 0.93877 H -3.2199 -1.96596 -0.47657 S 2.06548 -0.27967 -0.28939 O 1.76735 1.13225 -0.4489 O 1.81687 -1.382 -1.15898 C 0.67829 -0.62076 1.54621 H 1.24496 0.12923 2.08553 H 0.90977 -1.62728 1.87114 C 0.12951 2.02179 0.52479 H 0.88676 2.04179 1.30092 H 0.05825 2.94953 -0.02994 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.778562 0.149248 -0.766915 2 6 0 -1.935666 1.173750 -0.498393 3 6 0 -0.762616 0.998527 0.352391 4 6 0 -0.489704 -0.335250 0.880689 5 6 0 -1.428008 -1.401894 0.541330 6 6 0 -2.515749 -1.170780 -0.231191 7 1 0 -3.661565 0.279510 -1.388753 8 1 0 -2.109575 2.171925 -0.901274 9 1 0 -1.215156 -2.393846 0.938765 10 1 0 -3.219898 -1.965959 -0.476567 11 16 0 2.065482 -0.279670 -0.289392 12 8 0 1.767351 1.132247 -0.448898 13 8 0 1.816873 -1.381995 -1.158984 14 6 0 0.678289 -0.620755 1.546213 15 1 0 1.244964 0.129228 2.085529 16 1 0 0.909774 -1.627280 1.871135 17 6 0 0.129505 2.021788 0.524792 18 1 0 0.886761 2.041793 1.300924 19 1 0 0.058247 2.949525 -0.029938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353581 0.000000 3 C 2.457267 1.459652 0.000000 4 C 2.861505 2.503948 1.460322 0.000000 5 C 2.437528 2.823594 2.498092 1.460585 0.000000 6 C 1.448635 2.429962 2.849550 2.457488 1.354025 7 H 1.087817 2.138021 3.457235 3.948291 3.397222 8 H 2.134671 1.090372 2.182393 3.476392 3.913799 9 H 3.438155 3.913093 3.472293 2.183454 1.089601 10 H 2.180179 3.392271 3.938729 3.457646 2.136622 11 S 4.886385 4.262077 3.169197 2.810899 3.762175 12 O 4.661839 3.703580 2.657194 3.002607 4.196754 13 O 4.859676 4.588002 3.821636 3.252113 3.663430 14 C 4.230045 3.772721 2.474569 1.374279 2.460987 15 H 4.932099 4.228958 2.791026 2.162511 3.445818 16 H 4.870234 4.642947 3.463861 2.146826 2.698964 17 C 3.692122 2.455811 1.368454 2.462866 3.761345 18 H 4.614356 3.457909 2.169922 2.778774 4.218308 19 H 4.053662 2.710815 2.150903 3.452425 4.633589 6 7 8 9 10 6 C 0.000000 7 H 2.180868 0.000000 8 H 3.433317 2.495505 0.000000 9 H 2.134533 4.306865 5.003198 0.000000 10 H 1.090112 2.463592 4.305262 2.491032 0.000000 11 S 4.667456 5.858357 4.880145 4.091539 5.551022 12 O 4.867882 5.575268 4.039323 4.822270 5.871311 13 O 4.435879 5.729457 5.302241 3.823296 5.116226 14 C 3.696427 5.315904 4.643430 2.664203 4.593155 15 H 4.604365 6.013921 4.934221 3.705828 5.557800 16 H 4.045043 5.929575 5.588978 2.443822 4.762415 17 C 4.214424 4.590141 2.658888 4.634362 5.303145 18 H 4.923929 5.570213 3.720839 4.921799 6.007179 19 H 4.862394 4.776229 2.462385 5.577773 5.925175 11 12 13 14 15 11 S 0.000000 12 O 1.451838 0.000000 13 O 1.425874 2.613061 0.000000 14 C 2.325960 2.870460 3.032153 0.000000 15 H 2.545721 2.775294 3.624602 1.083724 0.000000 16 H 2.796353 3.705804 3.172478 1.082706 1.801010 17 C 3.115704 2.102830 4.155484 2.885741 2.694797 18 H 3.050849 2.159766 4.317242 2.681938 2.098051 19 H 3.811038 2.529637 4.809322 3.951658 3.719889 16 17 18 19 16 H 0.000000 17 C 3.967009 0.000000 18 H 3.713188 1.084536 0.000000 19 H 5.028551 1.083282 1.811520 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6575333 0.8107586 0.6888926 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0636340704 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.540825016316E-02 A.U. after 22 cycles NFock= 21 Conv=0.97D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.54D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.87D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.80D-06 Max=9.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.33D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.46D-07 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=4.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74640 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56410 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43961 -0.43348 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37827 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03546 -0.00814 0.02268 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16929 0.18169 0.18731 0.19371 0.20682 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22320 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28456 0.29400 Alpha virt. eigenvalues -- 0.30004 0.30519 0.33597 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.209066 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.079264 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.141950 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.808418 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.243026 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.058288 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.846397 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856484 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838216 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857455 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.808463 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.645446 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.621892 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.529648 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.826675 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.826409 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.101452 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848867 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 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.852583 Mulliken charges: 1 1 C -0.209066 2 C -0.079264 3 C -0.141950 4 C 0.191582 5 C -0.243026 6 C -0.058288 7 H 0.153603 8 H 0.143516 9 H 0.161784 10 H 0.142545 11 S 1.191537 12 O -0.645446 13 O -0.621892 14 C -0.529648 15 H 0.173325 16 H 0.173591 17 C -0.101452 18 H 0.151133 19 H 0.147417 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055464 2 C 0.064251 3 C -0.141950 4 C 0.191582 5 C -0.081242 6 C 0.084257 11 S 1.191537 12 O -0.645446 13 O -0.621892 14 C -0.182733 17 C 0.197099 APT charges: 1 1 C -0.209066 2 C -0.079264 3 C -0.141950 4 C 0.191582 5 C -0.243026 6 C -0.058288 7 H 0.153603 8 H 0.143516 9 H 0.161784 10 H 0.142545 11 S 1.191537 12 O -0.645446 13 O -0.621892 14 C -0.529648 15 H 0.173325 16 H 0.173591 17 C -0.101452 18 H 0.151133 19 H 0.147417 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.055464 2 C 0.064251 3 C -0.141950 4 C 0.191582 5 C -0.081242 6 C 0.084257 11 S 1.191537 12 O -0.645446 13 O -0.621892 14 C -0.182733 17 C 0.197099 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4331 Y= 1.3979 Z= 2.4957 Tot= 2.8932 N-N= 3.410636340704D+02 E-N=-6.107074615220D+02 KE=-3.438854459034D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.479 5.277 124.263 19.025 1.584 50.914 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000118 -0.000001754 -0.000000197 2 6 0.000001710 0.000000535 0.000001001 3 6 -0.000006672 0.000000659 0.000001348 4 6 -0.000006287 0.000000412 -0.000008299 5 6 0.000002806 -0.000000689 0.000000277 6 6 -0.000001564 0.000001623 -0.000000775 7 1 0.000000004 -0.000000079 -0.000000522 8 1 -0.000001135 0.000000285 0.000001506 9 1 -0.000001165 0.000000662 0.000001602 10 1 0.000000271 -0.000000309 -0.000000687 11 16 -0.000006295 -0.000005142 0.000008195 12 8 -0.000002428 0.000004240 0.000002024 13 8 0.000001163 -0.000002130 -0.000000820 14 6 0.000008655 0.000000926 0.000004166 15 1 0.000002181 -0.000000381 -0.000002574 16 1 0.000002669 0.000000713 -0.000004329 17 6 0.000007239 -0.000000912 -0.000006656 18 1 -0.000000838 0.000002135 0.000004746 19 1 -0.000000196 -0.000000794 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008655 RMS 0.000003273 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 0.2658 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 -2.819854 0.158374 -0.745874 2 6 0 -1.974482 1.182780 -0.477664 3 6 0 -0.802423 1.003891 0.370014 4 6 0 -0.531122 -0.325765 0.897328 5 6 0 -1.468832 -1.391540 0.562190 6 6 0 -2.557737 -1.160200 -0.210932 7 1 0 -3.703156 0.290739 -1.366724 8 1 0 -2.148430 2.181036 -0.880158 9 1 0 -1.256676 -2.383515 0.959727 10 1 0 -3.261613 -1.956002 -0.455294 11 16 0 2.019346 -0.269646 -0.262588 12 8 0 1.709984 1.146727 -0.421223 13 8 0 1.773540 -1.370058 -1.138044 14 6 0 0.648316 -0.611844 1.552414 15 1 0 1.201822 0.136344 2.108527 16 1 0 0.876387 -1.619161 1.878064 17 6 0 0.104935 2.022186 0.533060 18 1 0 0.842687 2.051204 1.328559 19 1 0 0.039958 2.945208 -0.031013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354990 0.000000 3 C 2.455633 1.457491 0.000000 4 C 2.858810 2.499919 1.455901 0.000000 5 C 2.436909 2.822074 2.493817 1.458594 0.000000 6 C 1.446895 2.429173 2.846386 2.455950 1.355341 7 H 1.087749 2.138804 3.455300 3.945606 3.397496 8 H 2.135417 1.090310 2.181820 3.472635 3.912228 9 H 3.437121 3.911495 3.468231 2.182810 1.089523 10 H 2.179489 3.392514 3.935697 3.455841 2.137277 11 S 4.882072 4.255169 3.159820 2.802400 3.755835 12 O 4.647760 3.685075 2.637925 2.988205 4.185066 13 O 4.856868 4.582657 3.813851 3.247269 3.661179 14 C 4.231261 3.771069 2.472511 1.379150 2.463897 15 H 4.931730 4.227566 2.791426 2.164172 3.443542 16 H 4.868971 4.639803 3.460205 2.148441 2.698775 17 C 3.696466 2.459703 1.373611 2.459702 3.759138 18 H 4.615223 3.457317 2.173030 2.779081 4.216981 19 H 4.056599 2.713599 2.153867 3.447784 4.629873 6 7 8 9 10 6 C 0.000000 7 H 2.180152 0.000000 8 H 3.432092 2.495425 0.000000 9 H 2.135346 4.306887 5.001553 0.000000 10 H 1.090163 2.464448 4.305203 2.490949 0.000000 11 S 4.663201 5.854928 4.874177 4.085929 5.547023 12 O 4.855881 5.561365 4.020918 4.813596 5.860449 13 O 4.434358 5.727542 5.297040 3.822296 5.114904 14 C 3.699846 5.317080 4.641054 2.668163 4.596216 15 H 4.603824 6.013320 4.933274 3.703193 5.556378 16 H 4.045708 5.928624 5.585590 2.444900 4.762464 17 C 4.215557 4.594415 2.664597 4.631007 5.304382 18 H 4.924025 5.570321 3.720494 4.920375 6.007088 19 H 4.861560 4.779250 2.468613 5.572981 5.924715 11 12 13 14 15 11 S 0.000000 12 O 1.458418 0.000000 13 O 1.427498 2.617647 0.000000 14 C 2.300230 2.848676 3.013235 0.000000 15 H 2.540740 2.771053 3.624408 1.084166 0.000000 16 H 2.776678 3.692119 3.156555 1.082937 1.800228 17 C 3.090392 2.062345 4.133297 2.876188 2.691032 18 H 3.050020 2.152213 4.319219 2.679499 2.098574 19 H 3.782446 2.485113 4.780413 3.940807 3.717160 16 17 18 19 16 H 0.000000 17 C 3.957724 0.000000 18 H 3.711424 1.085329 0.000000 19 H 5.017735 1.083684 1.814402 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6663476 0.8141230 0.6909960 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4293941375 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2_IRC.chk" B after Tr= -0.078133 0.017440 0.037566 Rot= 1.000000 0.000027 -0.000017 0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.558041665761E-02 A.U. after 15 cycles NFock= 14 Conv=0.69D-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=1.41D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=9.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.16D-04 Max=4.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.76D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.36D-06 Max=9.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.27D-06 Max=2.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.46D-07 Max=6.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.55D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.00D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.96D-09 Max=4.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026366 -0.000192292 0.000126172 2 6 0.000409550 0.000044029 0.000200428 3 6 -0.000165975 -0.000772586 -0.000284826 4 6 -0.000357766 0.000147864 -0.000572051 5 6 0.000204022 0.000172091 0.000190153 6 6 -0.000149022 0.000237577 -0.000062551 7 1 0.000003285 0.000014355 0.000013281 8 1 0.000021833 -0.000003467 0.000008770 9 1 0.000000847 0.000008918 0.000006592 10 1 0.000001902 0.000005231 0.000006934 11 16 -0.001208275 -0.000232494 0.001950890 12 8 -0.002415251 0.001280778 0.001139914 13 8 -0.000259947 0.000299137 0.000124011 14 6 0.001608564 0.000014449 -0.001414529 15 1 -0.000095027 -0.000089628 0.000040728 16 1 0.000043370 -0.000007780 -0.000077269 17 6 0.002415854 -0.000871400 -0.001288847 18 1 -0.000188469 0.000066033 0.000011577 19 1 0.000156871 -0.000120815 -0.000119375 ------------------------------------------------------------------- Cartesian Forces: Max 0.002415854 RMS 0.000711661 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 = 0.000003065 at pt 43 Maximum DWI gradient std dev = 0.071676953 at pt 42 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 0.26571 # 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 -2.819813 0.157743 -0.744899 2 6 0 -1.972021 1.182593 -0.476384 3 6 0 -0.801630 0.999493 0.367859 4 6 0 -0.531951 -0.325175 0.893770 5 6 0 -1.468077 -1.390251 0.563234 6 6 0 -2.558381 -1.158842 -0.210993 7 1 0 -3.702989 0.292387 -1.365318 8 1 0 -2.146246 2.180761 -0.878763 9 1 0 -1.256482 -2.382353 0.960490 10 1 0 -3.261432 -1.955695 -0.454543 11 16 0 2.015245 -0.269485 -0.256192 12 8 0 1.694360 1.153347 -0.413344 13 8 0 1.771822 -1.368172 -1.137316 14 6 0 0.660043 -0.611618 1.538991 15 1 0 1.198096 0.134138 2.113715 16 1 0 0.882615 -1.619554 1.867376 17 6 0 0.122923 2.013048 0.521319 18 1 0 0.837611 2.053227 1.337915 19 1 0 0.060697 2.932517 -0.049607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356897 0.000000 3 C 2.453536 1.454678 0.000000 4 C 2.855303 2.494892 1.450536 0.000000 5 C 2.436121 2.820335 2.488615 1.456013 0.000000 6 C 1.444575 2.428285 2.842474 2.453960 1.357107 7 H 1.087681 2.139842 3.452795 3.942124 3.397854 8 H 2.136403 1.090231 2.181159 3.468074 3.910422 9 H 3.435759 3.909660 3.463378 2.182058 1.089426 10 H 2.178521 3.392920 3.931935 3.453492 2.138157 11 S 4.878436 4.249153 3.151908 2.795304 3.749815 12 O 4.634535 3.667039 2.619907 2.975069 4.174279 13 O 4.854432 4.578164 3.807104 3.243536 3.659140 14 C 4.232902 3.769441 2.470570 1.385355 2.467239 15 H 4.931108 4.225815 2.792088 2.166172 3.440384 16 H 4.867313 4.636182 3.456102 2.150424 2.697985 17 C 3.702048 2.464520 1.380449 2.456596 3.757058 18 H 4.616029 3.455969 2.176804 2.780245 4.215907 19 H 4.059574 2.715938 2.157421 3.442927 4.625911 6 7 8 9 10 6 C 0.000000 7 H 2.179142 0.000000 8 H 3.430558 2.495225 0.000000 9 H 2.136420 4.306856 4.999654 0.000000 10 H 1.090216 2.465432 4.305099 2.490819 0.000000 11 S 4.659512 5.851843 4.869220 4.080285 5.543101 12 O 4.844892 5.547872 4.002805 4.805836 5.850446 13 O 4.433120 5.725644 5.292734 3.820991 5.113218 14 C 3.704072 5.318673 4.638769 2.672682 4.599856 15 H 4.602955 6.012434 4.932364 3.699677 5.554345 16 H 4.046274 5.927360 5.581906 2.445413 4.762082 17 C 4.217412 4.599748 2.671607 4.627653 5.306325 18 H 4.924355 5.570016 3.719319 4.919557 6.007205 19 H 4.860539 4.781916 2.474517 5.568043 5.924115 11 12 13 14 15 11 S 0.000000 12 O 1.467009 0.000000 13 O 1.429248 2.624538 0.000000 14 C 2.275150 2.827813 2.995170 0.000000 15 H 2.539115 2.769674 3.627024 1.084418 0.000000 16 H 2.759543 3.680977 3.143574 1.083194 1.798790 17 C 3.065185 2.020419 4.111275 2.865838 2.687382 18 H 3.053357 2.147256 4.324984 2.678313 2.101123 19 H 3.757093 2.442663 4.754681 3.929854 3.715449 16 17 18 19 16 H 0.000000 17 C 3.947758 0.000000 18 H 3.711020 1.085920 0.000000 19 H 5.007167 1.084091 1.817131 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6745989 0.8172321 0.6928872 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7624184569 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2_IRC.chk" B after Tr= 0.000219 -0.000117 -0.000108 Rot= 1.000000 0.000020 -0.000001 0.000034 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) = -0.620555198651E-02 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=9.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.47D-04 Max=5.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.10D-05 Max=9.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.79D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.73D-06 Max=9.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.45D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.28D-07 Max=6.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.57D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.38D-08 Max=3.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.78D-09 Max=5.65D-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 -0.000044463 -0.000358828 0.000291732 2 6 0.000832450 0.000043129 0.000470179 3 6 -0.000143877 -0.001575496 -0.000675672 4 6 -0.000606850 0.000241259 -0.001199850 5 6 0.000359288 0.000409476 0.000397964 6 6 -0.000291692 0.000485344 -0.000112180 7 1 0.000005796 0.000036263 0.000029511 8 1 0.000051474 -0.000007547 0.000027733 9 1 0.000005725 0.000023897 0.000013842 10 1 0.000007088 0.000008623 0.000014637 11 16 -0.002932621 -0.000327854 0.004752476 12 8 -0.005985863 0.003003495 0.002960487 13 8 -0.000643339 0.000668535 0.000281404 14 6 0.003646829 0.000089210 -0.003622987 15 1 -0.000170720 -0.000134902 0.000109875 16 1 0.000121601 -0.000008375 -0.000214178 17 6 0.005659571 -0.002424578 -0.003256424 18 1 -0.000307041 0.000101449 0.000106102 19 1 0.000436644 -0.000273099 -0.000374651 ------------------------------------------------------------------- Cartesian Forces: Max 0.005985863 RMS 0.001717765 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 = 0.000004394 at pt 68 Maximum DWI gradient std dev = 0.039608079 at pt 20 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 = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 0.53135 # 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 -2.819881 0.156811 -0.743931 2 6 0 -1.969594 1.182509 -0.474854 3 6 0 -0.801415 0.994777 0.365705 4 6 0 -0.533388 -0.324466 0.890056 5 6 0 -1.467232 -1.388876 0.564398 6 6 0 -2.559178 -1.157384 -0.211233 7 1 0 -3.702700 0.293897 -1.364222 8 1 0 -2.144203 2.180418 -0.877462 9 1 0 -1.256175 -2.381233 0.961017 10 1 0 -3.261092 -1.955535 -0.454029 11 16 0 2.011504 -0.269722 -0.250058 12 8 0 1.678863 1.160992 -0.405498 13 8 0 1.770137 -1.366683 -1.136716 14 6 0 0.671847 -0.611214 1.526041 15 1 0 1.193126 0.131654 2.120085 16 1 0 0.887624 -1.619670 1.858288 17 6 0 0.141544 2.003991 0.509623 18 1 0 0.830870 2.056591 1.347842 19 1 0 0.079412 2.920937 -0.066318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359208 0.000000 3 C 2.451058 1.451353 0.000000 4 C 2.851243 2.489304 1.444708 0.000000 5 C 2.435268 2.818587 2.482859 1.452957 0.000000 6 C 1.441819 2.427386 2.838024 2.451614 1.359242 7 H 1.087623 2.141090 3.449831 3.938106 3.398326 8 H 2.137606 1.090140 2.180434 3.463132 3.908594 9 H 3.434194 3.907806 3.458127 2.181226 1.089323 10 H 2.177319 3.393482 3.927635 3.450698 2.139212 11 S 4.875256 4.243659 3.144937 2.789145 3.743987 12 O 4.621862 3.649179 2.602721 2.962954 4.164184 13 O 4.852173 4.574061 3.800874 3.240409 3.657162 14 C 4.234950 3.768054 2.469025 1.392586 2.470865 15 H 4.930258 4.223837 2.793031 2.168379 3.436521 16 H 4.865493 4.632435 3.451954 2.152744 2.696807 17 C 3.708572 2.470006 1.388668 2.453971 3.755357 18 H 4.616564 3.453815 2.180917 2.782122 4.215009 19 H 4.062690 2.717988 2.161619 3.438432 4.622163 6 7 8 9 10 6 C 0.000000 7 H 2.177898 0.000000 8 H 3.428846 2.494957 0.000000 9 H 2.137708 4.306802 4.997725 0.000000 10 H 1.090265 2.466458 4.304980 2.490636 0.000000 11 S 4.656241 5.849030 4.864845 4.074666 5.539299 12 O 4.834625 5.534638 3.984697 4.798871 5.841083 13 O 4.432076 5.723743 5.288780 3.819471 5.111367 14 C 3.708901 5.320668 4.636828 2.677589 4.603899 15 H 4.601787 6.011309 4.931581 3.695553 5.551799 16 H 4.046860 5.925993 5.578259 2.445598 4.761456 17 C 4.219932 4.605858 2.679509 4.624668 5.308898 18 H 4.924711 5.569169 3.717307 4.919316 6.007333 19 H 4.859615 4.784377 2.480078 5.563471 5.923619 11 12 13 14 15 11 S 0.000000 12 O 1.477076 0.000000 13 O 1.430994 2.632898 0.000000 14 C 2.250739 2.808138 2.977792 0.000000 15 H 2.539374 2.770207 3.631075 1.084653 0.000000 16 H 2.744192 3.671902 3.132552 1.083481 1.796942 17 C 3.040334 1.977736 4.089522 2.855455 2.684224 18 H 3.059234 2.143686 4.332904 2.678475 2.105463 19 H 3.734574 2.402227 4.731595 3.919525 3.714945 16 17 18 19 16 H 0.000000 17 C 3.937823 0.000000 18 H 3.711963 1.086530 0.000000 19 H 4.997442 1.084601 1.819789 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6823154 0.8201608 0.6946174 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0697759119 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2_IRC.chk" B after Tr= 0.000157 -0.000094 -0.000060 Rot= 1.000000 0.000016 0.000008 0.000027 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) = -0.746746693932E-02 A.U. after 16 cycles NFock= 15 Conv=0.58D-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=1.41D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=5.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.42D-05 Max=1.01D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.73D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.72D-06 Max=9.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.47D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.02D-07 Max=7.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.60D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.68D-08 Max=4.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.56D-09 Max=7.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000096382 -0.000665387 0.000510905 2 6 0.001369552 0.000058513 0.000918846 3 6 -0.000248914 -0.002680859 -0.001198315 4 6 -0.001081761 0.000372116 -0.002074917 5 6 0.000577430 0.000760766 0.000707202 6 6 -0.000528542 0.000842428 -0.000225653 7 1 0.000014111 0.000062237 0.000040216 8 1 0.000086884 -0.000015532 0.000053776 9 1 0.000013972 0.000045183 0.000019521 10 1 0.000019584 0.000007934 0.000017326 11 16 -0.004953490 -0.000779990 0.008356082 12 8 -0.010798658 0.005813008 0.005440319 13 8 -0.001155385 0.000963316 0.000421061 14 6 0.006376894 0.000264971 -0.006508870 15 1 -0.000293191 -0.000189546 0.000243231 16 1 0.000197001 -0.000001838 -0.000364542 17 6 0.010228682 -0.004578343 -0.005973218 18 1 -0.000487749 0.000189477 0.000278935 19 1 0.000759960 -0.000468453 -0.000661905 ------------------------------------------------------------------- Cartesian Forces: Max 0.010798658 RMS 0.003089094 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 = 0.000004739 at pt 68 Maximum DWI gradient std dev = 0.017388636 at pt 11 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 0.79704 # 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 -2.820044 0.155608 -0.742973 2 6 0 -1.967203 1.182546 -0.473098 3 6 0 -0.801714 0.989879 0.363507 4 6 0 -0.535327 -0.323761 0.886235 5 6 0 -1.466298 -1.387442 0.565676 6 6 0 -2.560122 -1.155840 -0.211631 7 1 0 -3.702294 0.295284 -1.363426 8 1 0 -2.142323 2.180043 -0.876231 9 1 0 -1.255827 -2.380173 0.961382 10 1 0 -3.260612 -1.955505 -0.453727 11 16 0 2.008092 -0.270312 -0.244166 12 8 0 1.663495 1.169528 -0.397694 13 8 0 1.768486 -1.365518 -1.136209 14 6 0 0.683641 -0.610681 1.513591 15 1 0 1.187283 0.128929 2.127101 16 1 0 0.891763 -1.619601 1.850381 17 6 0 0.160691 1.995035 0.497986 18 1 0 0.822713 2.061070 1.357874 19 1 0 0.096313 2.910431 -0.081307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361900 0.000000 3 C 2.448256 1.447547 0.000000 4 C 2.846761 2.483348 1.438700 0.000000 5 C 2.434378 2.816877 2.476732 1.449442 0.000000 6 C 1.438673 2.426513 2.833177 2.448971 1.361725 7 H 1.087583 2.142535 3.446465 3.933684 3.398923 8 H 2.139018 1.090039 2.179603 3.457999 3.906796 9 H 3.432461 3.905990 3.452670 2.180275 1.089218 10 H 2.175905 3.394207 3.922924 3.447502 2.140430 11 S 4.872485 4.238653 3.138847 2.783818 3.738343 12 O 4.609704 3.631505 2.586302 2.951814 4.154730 13 O 4.850058 4.570308 3.795124 3.237760 3.655231 14 C 4.237344 3.766905 2.467948 1.400636 2.474699 15 H 4.929169 4.221603 2.794210 2.170728 3.432043 16 H 4.863574 4.628635 3.447904 2.155310 2.695332 17 C 3.715945 2.476101 1.398087 2.451937 3.754041 18 H 4.616711 3.450782 2.185173 2.784625 4.214189 19 H 4.065955 2.719777 2.166295 3.434401 4.618664 6 7 8 9 10 6 C 0.000000 7 H 2.176454 0.000000 8 H 3.427005 2.494631 0.000000 9 H 2.139190 4.306739 4.995825 0.000000 10 H 1.090303 2.467526 4.304862 2.490389 0.000000 11 S 4.653364 5.846464 4.861038 4.069156 5.535615 12 O 4.825028 5.521651 3.966660 4.792694 5.832307 13 O 4.431214 5.721828 5.285169 3.817837 5.109373 14 C 3.714241 5.323009 4.635242 2.682830 4.608256 15 H 4.600363 6.009943 4.930857 3.690974 5.548812 16 H 4.047526 5.924583 5.574709 2.445595 4.760668 17 C 4.223078 4.612663 2.688229 4.622089 5.312046 18 H 4.924980 5.567689 3.714407 4.919571 6.007355 19 H 4.858826 4.786673 2.485329 5.559315 5.923257 11 12 13 14 15 11 S 0.000000 12 O 1.488441 0.000000 13 O 1.432699 2.642514 0.000000 14 C 2.227045 2.789673 2.961099 0.000000 15 H 2.540871 2.772042 3.635981 1.084930 0.000000 16 H 2.730182 3.664512 3.122966 1.083817 1.794788 17 C 3.015870 1.934457 4.068035 2.845116 2.681466 18 H 3.067083 2.140977 4.342400 2.679896 2.111348 19 H 3.714640 2.363663 4.710915 3.909845 3.715379 16 17 18 19 16 H 0.000000 17 C 3.927980 0.000000 18 H 3.714117 1.087217 0.000000 19 H 4.988522 1.085208 1.822173 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6895134 0.8229204 0.6961924 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3544601317 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2_IRC.chk" B after Tr= 0.000107 -0.000074 -0.000029 Rot= 1.000000 0.000013 0.000016 0.000021 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) = -0.955531905805E-02 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.93D-04 Max=6.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.77D-05 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=8.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.40D-06 Max=2.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.36D-07 Max=8.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.70D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.27D-08 Max=5.53D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.69D-09 Max=9.93D-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 -0.000189557 -0.001137329 0.000786119 2 6 0.002008387 0.000127245 0.001548643 3 6 -0.000522101 -0.004034572 -0.001892016 4 6 -0.001803040 0.000462357 -0.003170187 5 6 0.000867499 0.001202625 0.001131472 6 6 -0.000878026 0.001314506 -0.000411467 7 1 0.000029166 0.000091114 0.000043523 8 1 0.000126699 -0.000026861 0.000081428 9 1 0.000024400 0.000068361 0.000020730 10 1 0.000039448 0.000002876 0.000014674 11 16 -0.007100863 -0.001739762 0.012609636 12 8 -0.016715101 0.009827797 0.008470664 13 8 -0.001785724 0.001164435 0.000541019 14 6 0.009697524 0.000507059 -0.009889727 15 1 -0.000465391 -0.000262159 0.000429997 16 1 0.000263502 0.000007680 -0.000514287 17 6 0.016061949 -0.007238538 -0.009347224 18 1 -0.000750549 0.000340262 0.000497399 19 1 0.001091778 -0.000677096 -0.000950395 ------------------------------------------------------------------- Cartesian Forces: Max 0.016715101 RMS 0.004789233 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 = 0.000003859 at pt 69 Maximum DWI gradient std dev = 0.009313791 at pt 15 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 1.06275 # 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 -2.820282 0.154196 -0.742013 2 6 0 -1.964849 1.182702 -0.471167 3 6 0 -0.802372 0.984980 0.361203 4 6 0 -0.537583 -0.323203 0.882380 5 6 0 -1.465296 -1.385985 0.567052 6 6 0 -2.561196 -1.154237 -0.212141 7 1 0 -3.701788 0.296581 -1.362883 8 1 0 -2.140571 2.179655 -0.875089 9 1 0 -1.255484 -2.379202 0.961613 10 1 0 -3.260023 -1.955576 -0.453590 11 16 0 2.004959 -0.271198 -0.238459 12 8 0 1.648221 1.178834 -0.389939 13 8 0 1.766849 -1.364593 -1.135769 14 6 0 0.695317 -0.610079 1.501601 15 1 0 1.180907 0.125979 2.134309 16 1 0 0.895323 -1.619448 1.843270 17 6 0 0.180237 1.986127 0.486388 18 1 0 0.813405 2.066426 1.367542 19 1 0 0.111641 2.900878 -0.094777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364898 0.000000 3 C 2.445250 1.443360 0.000000 4 C 2.842054 2.477283 1.432858 0.000000 5 C 2.433473 2.815245 2.470490 1.445541 0.000000 6 C 1.435230 2.425697 2.828150 2.446140 1.364494 7 H 1.087569 2.144137 3.442815 3.929062 3.399642 8 H 2.140607 1.089929 2.178634 3.452907 3.905068 9 H 3.430604 3.904257 3.447249 2.179172 1.089119 10 H 2.174327 3.395081 3.918010 3.444000 2.141771 11 S 4.870059 4.234071 3.133478 2.779120 3.732864 12 O 4.597973 3.613985 2.570447 2.941539 4.145856 13 O 4.848043 4.566834 3.789764 3.235402 3.653330 14 C 4.239970 3.765948 2.467345 1.409175 2.478641 15 H 4.927833 4.219118 2.795565 2.173085 3.427057 16 H 4.861607 4.624852 3.444087 2.157958 2.693652 17 C 3.723983 2.482700 1.408363 2.450527 3.753056 18 H 4.616332 3.446812 2.189287 2.787629 4.213360 19 H 4.069318 2.721325 2.171175 3.430893 4.615403 6 7 8 9 10 6 C 0.000000 7 H 2.174863 0.000000 8 H 3.425092 2.494255 0.000000 9 H 2.140823 4.306681 4.994000 0.000000 10 H 1.090322 2.468639 4.304761 2.490068 0.000000 11 S 4.650830 5.844113 4.857716 4.063785 5.532038 12 O 4.816017 5.508864 3.948666 4.787256 5.824039 13 O 4.430497 5.719883 5.281816 3.816142 5.107256 14 C 3.719932 5.325582 4.633954 2.688309 4.612791 15 H 4.598708 6.008341 4.930140 3.686075 5.545444 16 H 4.048291 5.923175 5.571294 2.445509 4.759774 17 C 4.226734 4.620009 2.697633 4.619874 5.315634 18 H 4.925037 5.565477 3.710551 4.920232 6.007148 19 H 4.858167 4.788809 2.490283 5.555559 5.923006 11 12 13 14 15 11 S 0.000000 12 O 1.500933 0.000000 13 O 1.434355 2.653178 0.000000 14 C 2.204045 2.772392 2.945028 0.000000 15 H 2.542998 2.774655 3.641228 1.085310 0.000000 16 H 2.717106 3.658477 3.114351 1.084236 1.792422 17 C 2.991744 1.890674 4.046734 2.834828 2.679018 18 H 3.076284 2.138569 4.352873 2.682460 2.118567 19 H 3.696940 2.326722 4.692293 3.900759 3.716480 16 17 18 19 16 H 0.000000 17 C 3.918246 0.000000 18 H 3.717351 1.088017 0.000000 19 H 4.980315 1.085923 1.824050 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6962440 0.8255397 0.6976308 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6214191107 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2_IRC.chk" B after Tr= 0.000067 -0.000058 -0.000012 Rot= 1.000000 0.000010 0.000020 0.000016 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) = -0.126082349519E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-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=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=7.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.94D-04 Max=6.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=9.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.50D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.29D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.52D-07 Max=7.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.66D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.94D-08 Max=6.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=9.98D-09 Max=1.12D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.97D-09 Max=1.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000315488 -0.001717109 0.001102355 2 6 0.002683264 0.000265919 0.002295656 3 6 -0.000880406 -0.005399275 -0.002763523 4 6 -0.002624748 0.000382931 -0.004351966 5 6 0.001198470 0.001669391 0.001636310 6 6 -0.001317452 0.001847892 -0.000637685 7 1 0.000049984 0.000121368 0.000039556 8 1 0.000166693 -0.000038739 0.000106893 9 1 0.000032431 0.000088355 0.000018041 10 1 0.000064076 -0.000006220 0.000007686 11 16 -0.009185408 -0.003120452 0.017174233 12 8 -0.023220746 0.014709969 0.011771373 13 8 -0.002494234 0.001308635 0.000656891 14 6 0.013227568 0.000760061 -0.013419624 15 1 -0.000656822 -0.000350088 0.000621633 16 1 0.000329051 0.000015036 -0.000665591 17 6 0.022614462 -0.010200165 -0.013087583 18 1 -0.001069177 0.000535254 0.000704925 19 1 0.001398482 -0.000872763 -0.001209580 ------------------------------------------------------------------- Cartesian Forces: Max 0.023220746 RMS 0.006668107 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 = 0.000001566 at pt 71 Maximum DWI gradient std dev = 0.005943241 at pt 12 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 1.32847 # 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 -2.820571 0.152654 -0.741039 2 6 0 -1.962548 1.182967 -0.469115 3 6 0 -0.803186 0.980267 0.358739 4 6 0 -0.539939 -0.322919 0.878562 5 6 0 -1.464265 -1.384541 0.568500 6 6 0 -2.562373 -1.152609 -0.212711 7 1 0 -3.701201 0.297825 -1.362534 8 1 0 -2.138917 2.179275 -0.874030 9 1 0 -1.255187 -2.378336 0.961753 10 1 0 -3.259354 -1.955724 -0.453565 11 16 0 2.002036 -0.272306 -0.232861 12 8 0 1.632987 1.188768 -0.382220 13 8 0 1.765202 -1.363812 -1.135364 14 6 0 0.706778 -0.609454 1.489970 15 1 0 1.174350 0.122831 2.141265 16 1 0 0.898621 -1.619298 1.836547 17 6 0 0.200047 1.977165 0.474785 18 1 0 0.803254 2.072386 1.376413 19 1 0 0.125699 2.892083 -0.106990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368098 0.000000 3 C 2.442191 1.438940 0.000000 4 C 2.837351 2.471384 1.427518 0.000000 5 C 2.432577 2.813722 2.464415 1.441374 0.000000 6 C 1.431611 2.424964 2.823199 2.443256 1.367452 7 H 1.087584 2.145830 3.439040 3.924463 3.400461 8 H 2.142319 1.089813 2.177503 3.448084 3.903439 9 H 3.428679 3.902643 3.442113 2.177898 1.089031 10 H 2.172655 3.396076 3.913137 3.440325 2.143178 11 S 4.867892 4.229841 3.128609 2.774790 3.727531 12 O 4.586552 3.596589 2.554883 2.931957 4.137482 13 O 4.846079 4.563561 3.784662 3.233115 3.651443 14 C 4.242688 3.765114 2.467161 1.417824 2.482598 15 H 4.926253 4.216409 2.797007 2.175293 3.421703 16 H 4.859646 4.621153 3.440611 2.160507 2.691892 17 C 3.732453 2.489682 1.419066 2.449694 3.752304 18 H 4.615310 3.441904 2.192951 2.790969 4.212447 19 H 4.072713 2.722679 2.175953 3.427918 4.612351 6 7 8 9 10 6 C 0.000000 7 H 2.173196 0.000000 8 H 3.423173 2.493836 0.000000 9 H 2.142546 4.306638 4.992283 0.000000 10 H 1.090315 2.469805 4.304694 2.489661 0.000000 11 S 4.648566 5.841927 4.854775 4.058567 5.528547 12 O 4.807476 5.496212 3.930680 4.782472 5.816177 13 O 4.429876 5.717885 5.278628 3.814434 5.105034 14 C 3.725787 5.328246 4.632870 2.693931 4.617356 15 H 4.596853 6.006516 4.929372 3.680997 5.541775 16 H 4.049165 5.921811 5.568036 2.445464 4.758840 17 C 4.230733 4.627705 2.707564 4.617925 5.319484 18 H 4.924770 5.562464 3.705711 4.921184 6.006603 19 H 4.857616 4.790795 2.494981 5.552150 5.922831 11 12 13 14 15 11 S 0.000000 12 O 1.514345 0.000000 13 O 1.435963 2.664652 0.000000 14 C 2.181630 2.756186 2.929454 0.000000 15 H 2.545127 2.777507 3.646302 1.085841 0.000000 16 H 2.704507 3.653416 3.106202 1.084760 1.789943 17 C 2.967835 1.846440 4.025471 2.824530 2.676747 18 H 3.086166 2.135890 4.363695 2.685976 2.126846 19 H 3.681011 2.291059 4.675272 3.892132 3.717940 16 17 18 19 16 H 0.000000 17 C 3.908573 0.000000 18 H 3.721471 1.088972 0.000000 19 H 4.972655 1.086768 1.825232 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7026050 0.8280588 0.6989606 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8773553941 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2_IRC.chk" B after Tr= 0.000041 -0.000048 -0.000010 Rot= 1.000000 0.000008 0.000023 0.000012 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) = -0.166576528705E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-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=1.40D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.99D-03 Max=6.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.80D-04 Max=6.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.97D-05 Max=9.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.44D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.61D-06 Max=6.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=5.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=2.05D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.25D-08 Max=7.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.95D-09 Max=1.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000449853 -0.002275808 0.001430327 2 6 0.003285404 0.000460548 0.003042363 3 6 -0.001126703 -0.006456946 -0.003762767 4 6 -0.003280524 0.000036175 -0.005425542 5 6 0.001498031 0.002069522 0.002146218 6 6 -0.001781328 0.002344569 -0.000839407 7 1 0.000073732 0.000151221 0.000031107 8 1 0.000201697 -0.000047447 0.000127764 9 1 0.000033017 0.000100499 0.000013929 10 1 0.000088694 -0.000017801 -0.000001074 11 16 -0.011045132 -0.004651666 0.021619680 12 8 -0.029527575 0.019774722 0.014935982 13 8 -0.003221084 0.001462515 0.000786312 14 6 0.016431478 0.000966205 -0.016704716 15 1 -0.000822670 -0.000443518 0.000758814 16 1 0.000404247 0.000015686 -0.000823237 17 6 0.028980064 -0.013188198 -0.016756775 18 1 -0.001389779 0.000734276 0.000834779 19 1 0.001648284 -0.001034555 -0.001413758 ------------------------------------------------------------------- Cartesian Forces: Max 0.029527575 RMS 0.008493117 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 = 0.000003305 at pt 27 Maximum DWI gradient std dev = 0.004623468 at pt 12 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 1.59421 # 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 -2.820893 0.151070 -0.740039 2 6 0 -1.960319 1.183324 -0.466990 3 6 0 -0.803953 0.975881 0.356071 4 6 0 -0.542190 -0.322989 0.874827 5 6 0 -1.463246 -1.383146 0.569994 6 6 0 -2.563625 -1.150994 -0.213287 7 1 0 -3.700549 0.299057 -1.362320 8 1 0 -2.137338 2.178926 -0.873031 9 1 0 -1.254980 -2.377582 0.961842 10 1 0 -3.258639 -1.955928 -0.453610 11 16 0 1.999244 -0.273568 -0.227289 12 8 0 1.617751 1.199188 -0.374525 13 8 0 1.763521 -1.363084 -1.134964 14 6 0 0.717960 -0.608841 1.478570 15 1 0 1.167918 0.119516 2.147605 16 1 0 0.901937 -1.619212 1.829849 17 6 0 0.219992 1.968040 0.463126 18 1 0 0.792583 2.078679 1.384137 19 1 0 0.138760 2.883852 -0.118212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371384 0.000000 3 C 2.439225 1.434449 0.000000 4 C 2.832845 2.465876 1.422917 0.000000 5 C 2.431709 2.812328 2.458747 1.437080 0.000000 6 C 1.427944 2.424332 2.818547 2.440447 1.370495 7 H 1.087625 2.147544 3.435291 3.920077 3.401348 8 H 2.144093 1.089691 2.176218 3.443702 3.901932 9 H 3.426742 3.901168 3.437455 2.176463 1.088955 10 H 2.170968 3.397163 3.908525 3.436616 2.144593 11 S 4.865897 4.225888 3.123995 2.770558 3.722320 12 O 4.575337 3.579299 2.539347 2.922884 4.129541 13 O 4.844117 4.560413 3.779664 3.230690 3.649563 14 C 4.245371 3.764338 2.467299 1.426252 2.486507 15 H 4.924438 4.213509 2.798433 2.177210 3.416119 16 H 4.857744 4.617595 3.437526 2.162813 2.690177 17 C 3.741118 2.496928 1.429791 2.449333 3.751687 18 H 4.613568 3.436103 2.195908 2.794464 4.211393 19 H 4.076065 2.723889 2.180368 3.425441 4.609481 6 7 8 9 10 6 C 0.000000 7 H 2.171525 0.000000 8 H 3.421308 2.493379 0.000000 9 H 2.144294 4.306615 4.990699 0.000000 10 H 1.090284 2.471032 4.304677 2.489165 0.000000 11 S 4.646488 5.839849 4.852115 4.053503 5.525115 12 O 4.799297 5.483638 3.912682 4.778257 5.808630 13 O 4.429296 5.715808 5.275523 3.812761 5.102724 14 C 3.731636 5.330868 4.631889 2.699620 4.621829 15 H 4.594825 6.004480 4.928501 3.675863 5.537887 16 H 4.050154 5.920522 5.564944 2.445579 4.757936 17 C 4.234906 4.635558 2.717865 4.616134 5.323420 18 H 4.924092 5.558625 3.699905 4.922308 6.005645 19 H 4.857149 4.792625 2.499458 5.549028 5.922692 11 12 13 14 15 11 S 0.000000 12 O 1.528471 0.000000 13 O 1.437528 2.676706 0.000000 14 C 2.159642 2.740904 2.914214 0.000000 15 H 2.546711 2.780140 3.650768 1.086542 0.000000 16 H 2.691962 3.648977 3.098071 1.085400 1.787425 17 C 2.944014 1.801811 4.004093 2.814145 2.674523 18 H 3.096093 2.132440 4.374280 2.690214 2.135902 19 H 3.666415 2.256369 4.659409 3.883824 3.719495 16 17 18 19 16 H 0.000000 17 C 3.898891 0.000000 18 H 3.726260 1.090121 0.000000 19 H 4.965376 1.087779 1.825607 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7087143 0.8305191 0.7002112 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1291650172 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2_IRC.chk" B after Tr= 0.000025 -0.000042 -0.000022 Rot= 1.000000 0.000007 0.000023 0.000010 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) = -0.216052120771E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=6.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=5.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.81D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.23D-06 Max=2.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.36D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=2.16D-07 Max=2.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=5.16D-08 Max=6.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.03D-08 Max=9.52D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.88D-09 Max=1.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000565359 -0.002679821 0.001739836 2 6 0.003718461 0.000676761 0.003669595 3 6 -0.001073144 -0.006999363 -0.004797639 4 6 -0.003543235 -0.000572131 -0.006244026 5 6 0.001692200 0.002324107 0.002580663 6 6 -0.002193822 0.002712760 -0.000952296 7 1 0.000096706 0.000179029 0.000022524 8 1 0.000227467 -0.000050015 0.000143857 9 1 0.000022918 0.000102430 0.000011759 10 1 0.000108156 -0.000029499 -0.000008437 11 16 -0.012589100 -0.006027338 0.025574591 12 8 -0.034835000 0.024266440 0.017557310 13 8 -0.003907961 0.001694721 0.000944455 14 6 0.018869816 0.001080610 -0.019438074 15 1 -0.000925313 -0.000530465 0.000801795 16 1 0.000494937 0.000007085 -0.000987096 17 6 0.034239845 -0.015901186 -0.019915162 18 1 -0.001654108 0.000895034 0.000844182 19 1 0.001816537 -0.001149160 -0.001547836 ------------------------------------------------------------------- Cartesian Forces: Max 0.034835000 RMS 0.010036014 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 = 0.000005446 at pt 28 Maximum DWI gradient std dev = 0.003863398 at pt 25 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 1.85996 # 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 -2.821230 0.149515 -0.739001 2 6 0 -1.958178 1.183758 -0.464828 3 6 0 -0.804501 0.971891 0.353169 4 6 0 -0.544179 -0.323448 0.871185 5 6 0 -1.462279 -1.381829 0.571514 6 6 0 -2.564927 -1.149420 -0.213824 7 1 0 -3.699846 0.300309 -1.362183 8 1 0 -2.135818 2.178626 -0.872062 9 1 0 -1.254902 -2.376946 0.961921 10 1 0 -3.257909 -1.956171 -0.453685 11 16 0 1.996513 -0.274925 -0.221656 12 8 0 1.602502 1.209969 -0.366858 13 8 0 1.761778 -1.362323 -1.134539 14 6 0 0.728848 -0.608270 1.467264 15 1 0 1.161840 0.116049 2.153069 16 1 0 0.905490 -1.619232 1.822892 17 6 0 0.239941 1.958681 0.451380 18 1 0 0.781682 2.085070 1.390468 19 1 0 0.151005 2.876042 -0.128663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374660 0.000000 3 C 2.436459 1.430027 0.000000 4 C 2.828667 2.460893 1.419159 0.000000 5 C 2.430887 2.811078 2.453639 1.432788 0.000000 6 C 1.424336 2.423813 2.814346 2.437806 1.373537 7 H 1.087686 2.149217 3.431687 3.916023 3.402276 8 H 2.145877 1.089568 2.174811 3.439855 3.900565 9 H 3.424839 3.899849 3.433387 2.174905 1.088889 10 H 2.169333 3.398320 3.904327 3.432986 2.145970 11 S 4.863995 4.222141 3.119400 2.766184 3.717203 12 O 4.564258 3.562124 2.523645 2.914165 4.121994 13 O 4.842114 4.557315 3.774602 3.227945 3.647676 14 C 4.247929 3.763569 2.467646 1.434235 2.490341 15 H 4.922402 4.210451 2.799751 2.178735 3.410418 16 H 4.855945 4.614218 3.434833 2.164796 2.688612 17 C 3.749781 2.504330 1.440229 2.449325 3.751132 18 H 4.611073 3.429478 2.197984 2.797950 4.210159 19 H 4.079295 2.724974 2.184249 3.423407 4.606778 6 7 8 9 10 6 C 0.000000 7 H 2.169904 0.000000 8 H 3.419547 2.492885 0.000000 9 H 2.146011 4.306612 4.989263 0.000000 10 H 1.090231 2.472323 4.304727 2.488580 0.000000 11 S 4.644517 5.837825 4.849650 4.048585 5.521718 12 O 4.791409 5.471110 3.894684 4.774553 5.801342 13 O 4.428704 5.713624 5.272426 3.811162 5.100340 14 C 3.737359 5.333349 4.630934 2.705337 4.626133 15 H 4.592645 6.002244 4.927493 3.670762 5.533845 16 H 4.051263 5.919329 5.562019 2.445954 4.757123 17 C 4.239112 4.643396 2.728389 4.614419 5.327303 18 H 4.922954 5.553967 3.693183 4.923506 6.004234 19 H 4.856736 4.794270 2.503716 5.546154 5.922552 11 12 13 14 15 11 S 0.000000 12 O 1.543126 0.000000 13 O 1.439059 2.689124 0.000000 14 C 2.137884 2.726401 2.899124 0.000000 15 H 2.547325 2.782243 3.654296 1.087404 0.000000 16 H 2.679118 3.644888 3.089600 1.086149 1.784918 17 C 2.920192 1.756888 3.982486 2.803620 2.672253 18 H 3.105534 2.127850 4.384150 2.694952 2.145489 19 H 3.652827 2.222472 4.644364 3.875734 3.720975 16 17 18 19 16 H 0.000000 17 C 3.889147 0.000000 18 H 3.731511 1.091487 0.000000 19 H 4.958357 1.088995 1.825144 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7146862 0.8329572 0.7014082 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3827774649 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2_IRC.chk" B after Tr= 0.000019 -0.000039 -0.000042 Rot= 1.000000 0.000007 0.000021 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.272465763483E-01 A.U. after 17 cycles NFock= 16 Conv=0.46D-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=1.39D-02 Max=1.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.29D-04 Max=5.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=3.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.53D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.16D-06 Max=2.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.05D-07 Max=6.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=2.08D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=4.87D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.23D-09 Max=7.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000644029 -0.002850431 0.002011350 2 6 0.003939781 0.000879218 0.004101963 3 6 -0.000644348 -0.007018740 -0.005771172 4 6 -0.003333321 -0.001339094 -0.006767826 5 6 0.001742028 0.002395180 0.002887550 6 6 -0.002502126 0.002905784 -0.000940432 7 1 0.000115505 0.000203628 0.000017908 8 1 0.000241859 -0.000045394 0.000156710 9 1 0.000001607 0.000094455 0.000014398 10 1 0.000118670 -0.000038775 -0.000011790 11 16 -0.013787876 -0.007038037 0.028815235 12 8 -0.038535589 0.027605094 0.019323464 13 8 -0.004515884 0.002047784 0.001138529 14 6 0.020348895 0.001077311 -0.021462937 15 1 -0.000948491 -0.000601697 0.000744221 16 1 0.000598664 -0.000011580 -0.001149920 17 6 0.037738188 -0.018045953 -0.022229343 18 1 -0.001821601 0.000990221 0.000730895 19 1 0.001888068 -0.001208975 -0.001608803 ------------------------------------------------------------------- Cartesian Forces: Max 0.038535589 RMS 0.011138948 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 = 0.000006603 at pt 28 Maximum DWI gradient std dev = 0.003244805 at pt 24 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 2.12570 # 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 -2.821573 0.148046 -0.737909 2 6 0 -1.956128 1.184256 -0.462653 3 6 0 -0.804700 0.968296 0.350000 4 6 0 -0.545801 -0.324292 0.867605 5 6 0 -1.461390 -1.380615 0.573047 6 6 0 -2.566265 -1.147905 -0.214283 7 1 0 -3.699102 0.301612 -1.362068 8 1 0 -2.134350 2.178395 -0.871085 9 1 0 -1.254987 -2.376428 0.962032 10 1 0 -3.257195 -1.956436 -0.453758 11 16 0 1.993778 -0.276340 -0.215874 12 8 0 1.587267 1.221000 -0.359245 13 8 0 1.759942 -1.361454 -1.134062 14 6 0 0.739476 -0.607769 1.455908 15 1 0 1.156274 0.112426 2.157500 16 1 0 0.909449 -1.619398 1.815453 17 6 0 0.259761 1.949073 0.439536 18 1 0 0.770783 2.091377 1.395268 19 1 0 0.162514 2.868575 -0.138514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377858 0.000000 3 C 2.433954 1.425773 0.000000 4 C 2.824875 2.456487 1.416238 0.000000 5 C 2.430125 2.809983 2.449158 1.428596 0.000000 6 C 1.420864 2.423414 2.810664 2.435384 1.376514 7 H 1.087757 2.150807 3.428295 3.912354 3.403221 8 H 2.147633 1.089445 2.173329 3.436565 3.899352 9 H 3.423005 3.898693 3.429945 2.173275 1.088832 10 H 2.167799 3.399530 3.900618 3.429512 2.147281 11 S 4.862121 4.218530 3.114612 2.761464 3.712142 12 O 4.553294 3.545094 2.507667 2.905696 4.114837 13 O 4.840021 4.554186 3.769293 3.224722 3.645761 14 C 4.250313 3.762780 2.468095 1.441664 2.494102 15 H 4.920155 4.207264 2.800891 2.179819 3.404677 16 H 4.854280 4.611049 3.432495 2.166441 2.687278 17 C 3.758283 2.511782 1.450178 2.449563 3.750601 18 H 4.607819 3.422101 2.199100 2.801300 4.208726 19 H 4.082319 2.725919 2.187512 3.421752 4.604237 6 7 8 9 10 6 C 0.000000 7 H 2.168370 0.000000 8 H 3.417925 2.492354 0.000000 9 H 2.147659 4.306628 4.987987 0.000000 10 H 1.090163 2.473679 4.304854 2.487910 0.000000 11 S 4.642587 5.835809 4.847315 4.043798 5.518336 12 O 4.783781 5.458629 3.876728 4.771339 5.794295 13 O 4.428055 5.711300 5.269270 3.809669 5.097890 14 C 3.742888 5.335629 4.629955 2.711079 4.630238 15 H 4.590325 5.999819 4.926334 3.665749 5.529699 16 H 4.052495 5.918248 5.559265 2.446672 4.756452 17 C 4.243250 4.651075 2.738993 4.612745 5.331036 18 H 4.921330 5.548516 3.685611 4.924705 6.002357 19 H 4.856345 4.795671 2.507707 5.543516 5.922375 11 12 13 14 15 11 S 0.000000 12 O 1.558150 0.000000 13 O 1.440563 2.701708 0.000000 14 C 2.116122 2.712550 2.883980 0.000000 15 H 2.546656 2.783649 3.656654 1.088408 0.000000 16 H 2.665682 3.640963 3.080505 1.086994 1.782451 17 C 2.896349 1.711845 3.960599 2.792952 2.669908 18 H 3.114093 2.121914 4.392948 2.700009 2.155424 19 H 3.640055 2.189326 4.629908 3.867821 3.722311 16 17 18 19 16 H 0.000000 17 C 3.879333 0.000000 18 H 3.737063 1.093077 0.000000 19 H 4.951545 1.090451 1.823874 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7206245 0.8354040 0.7025712 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6428655352 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2_IRC.chk" B after Tr= 0.000019 -0.000040 -0.000069 Rot= 1.000000 0.000007 0.000017 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.333146922995E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.04D-04 Max=4.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.57D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.44D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.06D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.59D-07 Max=6.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.91D-07 Max=2.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=4.71D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.50D-09 Max=6.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000680486 -0.002774063 0.002237860 2 6 0.003959372 0.001042449 0.004315516 3 6 0.000111744 -0.006651245 -0.006609431 4 6 -0.002705496 -0.002130049 -0.007042426 5 6 0.001649270 0.002285879 0.003049847 6 6 -0.002685466 0.002924276 -0.000799310 7 1 0.000127799 0.000224200 0.000020235 8 1 0.000244642 -0.000034207 0.000168519 9 1 -0.000029212 0.000078810 0.000023575 10 1 0.000118178 -0.000043491 -0.000009487 11 16 -0.014632653 -0.007605604 0.031251232 12 8 -0.040248256 0.029450078 0.020030073 13 8 -0.005028699 0.002530987 0.001366254 14 6 0.020888529 0.000946412 -0.022744338 15 1 -0.000895926 -0.000653014 0.000605189 16 1 0.000706432 -0.000039602 -0.001300475 17 6 0.039120768 -0.019354081 -0.023486329 18 1 -0.001876886 0.001012071 0.000525193 19 1 0.001856346 -0.001209806 -0.001601698 ------------------------------------------------------------------- Cartesian Forces: Max 0.040248256 RMS 0.011720130 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 = 0.000007101 at pt 19 Maximum DWI gradient std dev = 0.002859401 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 2.39145 # 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 -2.821915 0.146705 -0.736738 2 6 0 -1.954157 1.184812 -0.460472 3 6 0 -0.804451 0.965039 0.346521 4 6 0 -0.546982 -0.325508 0.864018 5 6 0 -1.460598 -1.379522 0.574592 6 6 0 -2.567635 -1.146454 -0.214631 7 1 0 -3.698329 0.302996 -1.361920 8 1 0 -2.132926 2.178250 -0.870055 9 1 0 -1.255273 -2.376031 0.962219 10 1 0 -3.256532 -1.956702 -0.453795 11 16 0 1.990976 -0.277789 -0.209834 12 8 0 1.572117 1.232186 -0.351745 13 8 0 1.757971 -1.360399 -1.133505 14 6 0 0.749929 -0.607374 1.444334 15 1 0 1.151324 0.108614 2.160806 16 1 0 0.913953 -1.619755 1.807331 17 6 0 0.279296 1.939259 0.427605 18 1 0 0.760049 2.097478 1.398485 19 1 0 0.173280 2.861423 -0.147907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380939 0.000000 3 C 2.431724 1.421746 0.000000 4 C 2.821476 2.452649 1.414075 0.000000 5 C 2.429432 2.809051 2.445304 1.424572 0.000000 6 C 1.417574 2.423137 2.807510 2.433202 1.379392 7 H 1.087833 2.152287 3.425142 3.909067 3.404171 8 H 2.149337 1.089327 2.171815 3.433807 3.898303 9 H 3.421260 3.897704 3.427109 2.171627 1.088781 10 H 2.166396 3.400785 3.897407 3.426235 2.148511 11 S 4.860221 4.214985 3.109432 2.756205 3.707088 12 O 4.542467 3.528268 2.491388 2.897425 4.108099 13 O 4.837783 4.550931 3.763528 3.220855 3.643782 14 C 4.252503 3.761955 2.468558 1.448515 2.497818 15 H 4.917707 4.203965 2.801812 2.180451 3.398935 16 H 4.852771 4.608100 3.430458 2.167775 2.686234 17 C 3.766491 2.519164 1.459516 2.449972 3.750086 18 H 4.603820 3.414030 2.199251 2.804434 4.207089 19 H 4.085047 2.726667 2.190134 3.420424 4.601867 6 7 8 9 10 6 C 0.000000 7 H 2.166944 0.000000 8 H 3.416461 2.491785 0.000000 9 H 2.149216 4.306661 4.986880 0.000000 10 H 1.090084 2.475098 4.305066 2.487161 0.000000 11 S 4.640639 5.833764 4.845058 4.039116 5.514944 12 O 4.776428 5.446232 3.858889 4.768634 5.787510 13 O 4.427298 5.708789 5.265978 3.808308 5.095373 14 C 3.748200 5.337681 4.628926 2.716877 4.634147 15 H 4.587870 5.997209 4.925019 3.660845 5.525475 16 H 4.053862 5.917286 5.556682 2.447798 4.755963 17 C 4.247247 4.658460 2.749519 4.611122 5.334554 18 H 4.919219 5.542304 3.677241 4.925864 6.000020 19 H 4.855939 4.796742 2.511337 5.541126 5.922121 11 12 13 14 15 11 S 0.000000 12 O 1.573407 0.000000 13 O 1.442048 2.714256 0.000000 14 C 2.094062 2.699236 2.868527 0.000000 15 H 2.544456 2.784312 3.657664 1.089536 0.000000 16 H 2.651377 3.637081 3.070529 1.087927 1.780042 17 C 2.872539 1.666951 3.938438 2.782189 2.667523 18 H 3.121501 2.114590 4.400425 2.705260 2.165597 19 H 3.628017 2.157013 4.615889 3.860092 3.723531 16 17 18 19 16 H 0.000000 17 C 3.869498 0.000000 18 H 3.742815 1.094881 0.000000 19 H 4.944948 1.092172 1.821878 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7266266 0.8378876 0.7037145 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9130680312 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2_IRC.chk" B after Tr= 0.000022 -0.000042 -0.000099 Rot= 1.000000 0.000006 0.000013 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.395147085595E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.23D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.97D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.16D-07 Max=5.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.76D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.26D-08 Max=3.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.74D-09 Max=6.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000677561 -0.002479708 0.002420468 2 6 0.003813313 0.001150259 0.004319084 3 6 0.001071329 -0.006076062 -0.007265955 4 6 -0.001778551 -0.002833495 -0.007146456 5 6 0.001440702 0.002024107 0.003072844 6 6 -0.002745881 0.002797013 -0.000543329 7 1 0.000132029 0.000240218 0.000031289 8 1 0.000236661 -0.000017900 0.000181358 9 1 -0.000066599 0.000058326 0.000040155 10 1 0.000105914 -0.000042057 -0.000000526 11 16 -0.015099825 -0.007748427 0.032863311 12 8 -0.039750918 0.029640654 0.019546636 13 8 -0.005446951 0.003128910 0.001617379 14 6 0.020611025 0.000689159 -0.023306078 15 1 -0.000782971 -0.000684782 0.000414214 16 1 0.000806373 -0.000076191 -0.001426889 17 6 0.038235525 -0.019588083 -0.023555281 18 1 -0.001825122 0.000967607 0.000272479 19 1 0.001721508 -0.001149548 -0.001534703 ------------------------------------------------------------------- Cartesian Forces: Max 0.039750918 RMS 0.011747602 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= -0.0023894050 Current lowest Hessian eigenvalue = 0.0002647456 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007315 at pt 19 Maximum DWI gradient std dev = 0.002621136 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 2.65720 # 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 -2.822257 0.145528 -0.735450 2 6 0 -1.952245 1.185421 -0.458281 3 6 0 -0.803672 0.962022 0.342657 4 6 0 -0.547660 -0.327092 0.860310 5 6 0 -1.459916 -1.378565 0.576158 6 6 0 -2.569044 -1.145059 -0.214830 7 1 0 -3.697539 0.304504 -1.361671 8 1 0 -2.131539 2.178210 -0.868907 9 1 0 -1.255808 -2.375756 0.962537 10 1 0 -3.255962 -1.956942 -0.453755 11 16 0 1.988045 -0.279271 -0.203391 12 8 0 1.557173 1.243435 -0.344460 13 8 0 1.755800 -1.359064 -1.132832 14 6 0 0.760345 -0.607130 1.432323 15 1 0 1.147061 0.104540 2.162928 16 1 0 0.919145 -1.620368 1.798299 17 6 0 0.298338 1.929356 0.415625 18 1 0 0.749567 2.103310 1.400138 19 1 0 0.183218 2.854608 -0.156970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383879 0.000000 3 C 2.429745 1.417966 0.000000 4 C 2.818442 2.449334 1.412559 0.000000 5 C 2.428816 2.808287 2.442033 1.420756 0.000000 6 C 1.414489 2.422983 2.804839 2.431253 1.382155 7 H 1.087908 2.153643 3.422211 3.906130 3.405122 8 H 2.150976 1.089215 2.170306 3.431531 3.897427 9 H 3.419620 3.896887 3.424827 2.170011 1.088733 10 H 2.165141 3.402080 3.894657 3.423168 2.149656 11 S 4.858245 4.211434 3.103653 2.750190 3.701970 12 O 4.531851 3.511743 2.474856 2.889351 4.101859 13 O 4.835319 4.547419 3.757048 3.216132 3.641683 14 C 4.254501 3.761086 2.468960 1.454819 2.501538 15 H 4.915055 4.200564 2.802503 2.180642 3.393194 16 H 4.851429 4.605377 3.428664 2.168849 2.685522 17 C 3.774272 2.526317 1.468157 2.450513 3.749609 18 H 4.599083 3.405294 2.198489 2.807323 4.205260 19 H 4.087374 2.727118 2.192136 3.419394 4.599687 6 7 8 9 10 6 C 0.000000 7 H 2.165636 0.000000 8 H 3.415164 2.491174 0.000000 9 H 2.150674 4.306714 4.985950 0.000000 10 H 1.089998 2.476578 4.305365 2.486343 0.000000 11 S 4.638618 5.831661 4.842840 4.034504 5.511521 12 O 4.769421 5.433996 3.841282 4.766513 5.781058 13 O 4.426375 5.706025 5.262449 3.807101 5.092775 14 C 3.753307 5.339496 4.627826 2.722795 4.637888 15 H 4.585266 5.994409 4.923551 3.656034 5.521173 16 H 4.055376 5.916445 5.554265 2.449394 4.755686 17 C 4.251045 4.665400 2.759756 4.609607 5.337807 18 H 4.916625 5.535345 3.668098 4.926972 5.997235 19 H 4.855474 4.797355 2.514452 5.539025 5.921744 11 12 13 14 15 11 S 0.000000 12 O 1.588769 0.000000 13 O 1.443520 2.726534 0.000000 14 C 2.071304 2.686352 2.852430 0.000000 15 H 2.540479 2.784290 3.657148 1.090782 0.000000 16 H 2.635878 3.633162 3.059379 1.088948 1.777697 17 C 2.848917 1.622616 3.916072 2.771441 2.665212 18 H 3.127591 2.105999 4.406413 2.710652 2.175991 19 H 3.616732 2.125743 4.602212 3.852604 3.724754 16 17 18 19 16 H 0.000000 17 C 3.859758 0.000000 18 H 3.748743 1.096874 0.000000 19 H 4.938631 1.094170 1.819280 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7327938 0.8404373 0.7048477 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1963135163 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2_IRC.chk" B after Tr= 0.000026 -0.000045 -0.000130 Rot= 1.000000 0.000005 0.000007 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.455439715599E-01 A.U. after 16 cycles NFock= 15 Conv=0.95D-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=1.36D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.71D-04 Max=4.08D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.83D-07 Max=5.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.63D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.81D-08 Max=3.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.91D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000643179 -0.002014511 0.002562403 2 6 0.003539293 0.001191794 0.004132544 3 6 0.002082867 -0.005447336 -0.007711296 4 6 -0.000678674 -0.003381357 -0.007154124 5 6 0.001152273 0.001645964 0.002969730 6 6 -0.002696150 0.002561786 -0.000193275 7 1 0.000126996 0.000251176 0.000052137 8 1 0.000218937 0.000001954 0.000196831 9 1 -0.000107246 0.000035857 0.000064333 10 1 0.000081679 -0.000033257 0.000016054 11 16 -0.015131401 -0.007532662 0.033644547 12 8 -0.036918567 0.028124892 0.017790111 13 8 -0.005780030 0.003811629 0.001874974 14 6 0.019648207 0.000312026 -0.023176302 15 1 -0.000628962 -0.000700214 0.000201295 16 1 0.000885915 -0.000120558 -0.001518285 17 6 0.035042653 -0.018551046 -0.022355281 18 1 -0.001683441 0.000871984 0.000019924 19 1 0.001488830 -0.001028121 -0.001416319 ------------------------------------------------------------------- Cartesian Forces: Max 0.036918567 RMS 0.011218096 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007439 at pt 29 Maximum DWI gradient std dev = 0.002561155 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 2.92292 # 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 -2.822601 0.144551 -0.733987 2 6 0 -1.950359 1.186083 -0.456062 3 6 0 -0.802276 0.959107 0.338286 4 6 0 -0.547749 -0.329071 0.856306 5 6 0 -1.459354 -1.377765 0.577764 6 6 0 -2.570515 -1.143703 -0.214828 7 1 0 -3.696754 0.306192 -1.361229 8 1 0 -2.130182 2.178306 -0.867546 9 1 0 -1.256659 -2.375606 0.963069 10 1 0 -3.255544 -1.957114 -0.453570 11 16 0 1.984915 -0.280800 -0.196334 12 8 0 1.542654 1.254641 -0.337569 13 8 0 1.753321 -1.357320 -1.131997 14 6 0 0.770923 -0.607106 1.419570 15 1 0 1.143547 0.100055 2.163799 16 1 0 0.925200 -1.621348 1.788038 17 6 0 0.316567 1.919578 0.403670 18 1 0 0.739346 2.108872 1.400285 19 1 0 0.192142 2.848205 -0.165832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386663 0.000000 3 C 2.427958 1.414426 0.000000 4 C 2.815724 2.446490 1.411570 0.000000 5 C 2.428287 2.807703 2.439276 1.417169 0.000000 6 C 1.411620 2.422950 2.802573 2.429514 1.384798 7 H 1.087982 2.154862 3.419452 3.903493 3.406078 8 H 2.152543 1.089111 2.168827 3.429679 3.896738 9 H 3.418094 3.896252 3.423029 2.168469 1.088684 10 H 2.164041 3.403410 3.892288 3.420301 2.150720 11 S 4.856151 4.207801 3.097034 2.743131 3.696694 12 O 4.521603 3.495695 2.458214 2.881538 4.096272 13 O 4.832504 4.543461 3.749486 3.210229 3.639366 14 C 4.256314 3.760173 2.469242 1.460639 2.505332 15 H 4.912175 4.197068 2.802980 2.180405 3.387410 16 H 4.850260 4.602879 3.427055 2.169720 2.685181 17 C 3.781449 2.533004 1.476005 2.451192 3.749223 18 H 4.593597 3.395891 2.196907 2.809998 4.203267 19 H 4.089159 2.727122 2.193557 3.418667 4.597738 6 7 8 9 10 6 C 0.000000 7 H 2.164450 0.000000 8 H 3.414041 2.490518 0.000000 9 H 2.152033 4.306794 4.985209 0.000000 10 H 1.089909 2.478118 4.305754 2.485467 0.000000 11 S 4.636474 5.829486 4.840636 4.029917 5.508050 12 O 4.762907 5.422069 3.824102 4.765134 5.775079 13 O 4.425200 5.702906 5.258534 3.806073 5.090064 14 C 3.758245 5.341076 4.626644 2.728933 4.641510 15 H 4.582473 5.991396 4.921939 3.651251 5.516753 16 H 4.057049 5.915722 5.552015 2.451528 4.755646 17 C 4.254583 4.671684 2.769389 4.608316 5.340748 18 H 4.913554 5.527621 3.658151 4.928056 5.994011 19 H 4.854895 4.797324 2.516815 5.537296 5.921185 11 12 13 14 15 11 S 0.000000 12 O 1.604096 0.000000 13 O 1.444990 2.738218 0.000000 14 C 2.047290 2.673800 2.835211 0.000000 15 H 2.534399 2.783738 3.654865 1.092155 0.000000 16 H 2.618740 3.629156 3.046654 1.090072 1.775416 17 C 2.825784 1.579514 3.893661 2.760910 2.663196 18 H 3.132278 2.096461 4.410792 2.716230 2.186705 19 H 3.606333 2.095906 4.588812 3.845473 3.726215 16 17 18 19 16 H 0.000000 17 C 3.850334 0.000000 18 H 3.754922 1.099006 0.000000 19 H 4.932737 1.096432 1.816251 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7392433 0.8430879 0.7059759 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4949414715 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2_IRC.chk" B after Tr= 0.000029 -0.000049 -0.000163 Rot= 1.000000 0.000003 0.000000 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.511058140727E-01 A.U. after 16 cycles NFock= 15 Conv=0.86D-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=1.35D-02 Max=8.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.87D-05 Max=7.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.48D-06 Max=7.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.80D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.56D-07 Max=5.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.48D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.58D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.83D-09 Max=5.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000589286 -0.001430543 0.002664378 2 6 0.003162364 0.001157512 0.003772456 3 6 0.002993399 -0.004866914 -0.007918434 4 6 0.000483393 -0.003744498 -0.007118844 5 6 0.000820553 0.001186113 0.002751264 6 6 -0.002552065 0.002255023 0.000230660 7 1 0.000111176 0.000256233 0.000083552 8 1 0.000192080 0.000023857 0.000215875 9 1 -0.000147769 0.000013901 0.000095781 10 1 0.000045197 -0.000016122 0.000041780 11 16 -0.014622769 -0.007034772 0.033555098 12 8 -0.031729024 0.024938949 0.014738815 13 8 -0.006039702 0.004539454 0.002114531 14 6 0.018090094 -0.000177631 -0.022347729 15 1 -0.000453742 -0.000703941 -0.000006474 16 1 0.000931853 -0.000172365 -0.001563939 17 6 0.029609042 -0.016119132 -0.019863421 18 1 -0.001473926 0.000743758 -0.000191297 19 1 0.001169133 -0.000848881 -0.001254053 ------------------------------------------------------------------- Cartesian Forces: Max 0.033555098 RMS 0.010158247 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 = 0.000007436 at pt 29 Maximum DWI gradient std dev = 0.002789143 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 3.18861 # 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 -2.822961 0.143828 -0.732248 2 6 0 -1.948465 1.186794 -0.453794 3 6 0 -0.800144 0.956104 0.333201 4 6 0 -0.547101 -0.331529 0.851723 5 6 0 -1.458926 -1.377158 0.579435 6 6 0 -2.572092 -1.142354 -0.214531 7 1 0 -3.696023 0.308150 -1.360435 8 1 0 -2.128859 2.178587 -0.865817 9 1 0 -1.257938 -2.375594 0.963950 10 1 0 -3.255394 -1.957144 -0.453113 11 16 0 1.981513 -0.282412 -0.188336 12 8 0 1.528965 1.265643 -0.331394 13 8 0 1.750355 -1.354956 -1.130931 14 6 0 0.781923 -0.607430 1.405646 15 1 0 1.140860 0.094888 2.163308 16 1 0 0.932353 -1.622894 1.776068 17 6 0 0.333422 1.910318 0.391893 18 1 0 0.729324 2.114229 1.399009 19 1 0 0.199695 2.842380 -0.174630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389265 0.000000 3 C 2.426265 1.411106 0.000000 4 C 2.813266 2.444075 1.410991 0.000000 5 C 2.427860 2.807323 2.436952 1.413827 0.000000 6 C 1.408982 2.423033 2.800595 2.427946 1.387318 7 H 1.088053 2.155916 3.416777 3.901095 3.407046 8 H 2.154033 1.089017 2.167393 3.428204 3.896266 9 H 3.416705 3.895822 3.421641 2.167045 1.088633 10 H 2.163099 3.404763 3.890187 3.417611 2.151705 11 S 4.853914 4.204017 3.089262 2.734597 3.691146 12 O 4.512030 3.480477 2.441772 2.874156 4.091638 13 O 4.829132 4.538752 3.740284 3.202596 3.636664 14 C 4.257954 3.759225 2.469355 1.466035 2.509285 15 H 4.909024 4.193496 2.803298 2.179748 3.381488 16 H 4.849262 4.600625 3.425586 2.170443 2.685244 17 C 3.787734 2.538835 1.482883 2.452069 3.749025 18 H 4.587315 3.385789 2.194646 2.812564 4.201181 19 H 4.090179 2.726441 2.194449 3.418304 4.596100 6 7 8 9 10 6 C 0.000000 7 H 2.163396 0.000000 8 H 3.413103 2.489816 0.000000 9 H 2.153299 4.306914 4.984688 0.000000 10 H 1.089819 2.479707 4.306236 2.484552 0.000000 11 S 4.634166 5.827263 4.838456 4.025321 5.504546 12 O 4.757181 5.410751 3.807723 4.764803 5.769858 13 O 4.423633 5.699265 5.253999 3.805266 5.087198 14 C 3.763048 5.342425 4.625374 2.735422 4.645066 15 H 4.579399 5.988129 4.920209 3.646364 5.512127 16 H 4.058884 5.915104 5.549940 2.454275 4.755859 17 C 4.257765 4.676968 2.777883 4.607463 5.343304 18 H 4.910009 5.519072 3.647299 4.929198 5.990359 19 H 4.854121 4.796360 2.518039 5.536091 5.920356 11 12 13 14 15 11 S 0.000000 12 O 1.619178 0.000000 13 O 1.446468 2.748783 0.000000 14 C 2.021244 2.661537 2.816181 0.000000 15 H 2.525723 2.782953 3.650416 1.093681 0.000000 16 H 2.599328 3.625050 3.031759 1.091334 1.773191 17 C 2.803736 1.538855 3.871524 2.750982 2.661889 18 H 3.135527 2.086580 4.413427 2.722175 2.198011 19 H 3.597136 2.068244 4.575661 3.838938 3.728332 16 17 18 19 16 H 0.000000 17 C 3.841646 0.000000 18 H 3.761580 1.101181 0.000000 19 H 4.927543 1.098895 1.813022 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7461195 0.8458803 0.7070957 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8100966801 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2_IRC.chk" B after Tr= 0.000028 -0.000053 -0.000198 Rot= 1.000000 -0.000002 -0.000009 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559329666951E-01 A.U. after 16 cycles NFock= 15 Conv=0.94D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=9.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.83D-05 Max=7.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.76D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.91D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.38D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.49D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.60D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000534809 -0.000784951 0.002720712 2 6 0.002690982 0.001037676 0.003246700 3 6 0.003656598 -0.004378954 -0.007849104 4 6 0.001605970 -0.003918298 -0.007067999 5 6 0.000482530 0.000675683 0.002420106 6 6 -0.002330892 0.001908898 0.000709359 7 1 0.000082075 0.000253704 0.000126175 8 1 0.000155929 0.000046193 0.000238160 9 1 -0.000184427 -0.000005441 0.000133195 10 1 -0.000004257 0.000010068 0.000079326 11 16 -0.013409533 -0.006314368 0.032480895 12 8 -0.024393393 0.020273018 0.010521164 13 8 -0.006234282 0.005259340 0.002299061 14 6 0.015963071 -0.000774187 -0.020744358 15 1 -0.000278123 -0.000700812 -0.000182492 16 1 0.000928502 -0.000231861 -0.001550693 17 6 0.022239902 -0.012335999 -0.016194151 18 1 -0.001219352 0.000602797 -0.000330593 19 1 0.000783510 -0.000622507 -0.001055463 ------------------------------------------------------------------- Cartesian Forces: Max 0.032480895 RMS 0.008656792 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 = 0.000007036 at pt 29 Maximum DWI gradient std dev = 0.003422514 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26555 NET REACTION COORDINATE UP TO THIS POINT = 3.45416 # 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 -2.823373 0.143452 -0.730076 2 6 0 -1.946542 1.187540 -0.451479 3 6 0 -0.797116 0.952757 0.327100 4 6 0 -0.545452 -0.334639 0.846105 5 6 0 -1.458658 -1.376828 0.581187 6 6 0 -2.573841 -1.140969 -0.213765 7 1 0 -3.695480 0.310500 -1.358992 8 1 0 -2.127615 2.179138 -0.863460 9 1 0 -1.259829 -2.375745 0.965411 10 1 0 -3.255746 -1.956884 -0.452113 11 16 0 1.977801 -0.284160 -0.178936 12 8 0 1.516908 1.276124 -0.326527 13 8 0 1.746586 -1.351622 -1.129533 14 6 0 0.793596 -0.608348 1.390060 15 1 0 1.139111 0.088554 2.161314 16 1 0 0.940850 -1.625385 1.761726 17 6 0 0.347867 1.902307 0.380609 18 1 0 0.719425 2.119523 1.396397 19 1 0 0.205204 2.837458 -0.183478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391606 0.000000 3 C 2.424523 1.408009 0.000000 4 C 2.811021 2.442090 1.410705 0.000000 5 C 2.427572 2.807207 2.434987 1.410774 0.000000 6 C 1.406620 2.423214 2.798745 2.426490 1.389680 7 H 1.088122 2.156747 3.414075 3.898888 3.408040 8 H 2.155432 1.088936 2.166027 3.427087 3.896075 9 H 3.415509 3.895658 3.420595 2.165798 1.088576 10 H 2.162319 3.406085 3.888193 3.415076 2.152603 11 S 4.851585 4.200077 3.079967 2.723980 3.685236 12 O 4.503758 3.466835 2.426211 2.867569 4.088532 13 O 4.824866 4.532802 3.728586 3.192309 3.633289 14 C 4.259418 3.758302 2.469270 1.471004 2.513461 15 H 4.905551 4.189954 2.803598 2.178674 3.375285 16 H 4.848426 4.598680 3.424250 2.171055 2.685720 17 C 3.792618 2.543143 1.488453 2.453290 3.749198 18 H 4.580192 3.374999 2.191948 2.815252 4.199176 19 H 4.090075 2.724714 2.194865 3.418439 4.594927 6 7 8 9 10 6 C 0.000000 7 H 2.162494 0.000000 8 H 3.412379 2.489088 0.000000 9 H 2.154473 4.307105 4.984454 0.000000 10 H 1.089735 2.481295 4.306804 2.483647 0.000000 11 S 4.631715 5.825141 4.836408 4.020760 5.501150 12 O 4.752818 5.400685 3.792925 4.766080 5.765964 13 O 4.421436 5.694855 5.248475 3.804753 5.084148 14 C 3.767701 5.343535 4.624057 2.742366 4.648582 15 H 4.575887 5.984570 4.918465 3.641135 5.507139 16 H 4.060822 5.914565 5.548105 2.457670 4.756300 17 C 4.260421 4.680674 2.784304 4.607430 5.345354 18 H 4.906020 5.509638 3.635401 4.930581 5.986323 19 H 4.853029 4.794025 2.517500 5.535680 5.919126 11 12 13 14 15 11 S 0.000000 12 O 1.633613 0.000000 13 O 1.447954 2.757284 0.000000 14 C 1.992282 2.649733 2.794457 0.000000 15 H 2.513779 2.782518 3.643186 1.095393 0.000000 16 H 2.576882 3.620967 3.013890 1.092787 1.771035 17 C 2.783956 1.502932 3.850324 2.742454 2.662082 18 H 3.137335 2.077443 4.414094 2.728887 2.210445 19 H 3.589793 2.044210 4.562813 3.833511 3.731850 16 17 18 19 16 H 0.000000 17 C 3.834544 0.000000 18 H 3.769195 1.103206 0.000000 19 H 4.923612 1.101387 1.809933 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7535686 0.8488438 0.7081812 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1386062658 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2_IRC.chk" B after Tr= 0.000017 -0.000058 -0.000230 Rot= 1.000000 -0.000010 -0.000022 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.598408548676E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-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=1.33D-02 Max=9.78D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.19D-06 Max=8.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.73D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.09D-07 Max=4.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.32D-07 Max=1.90D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=3.32D-08 Max=3.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.32D-09 Max=5.52D-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 -0.000512859 -0.000154762 0.002716209 2 6 0.002125470 0.000826030 0.002562977 3 6 0.003939073 -0.003965935 -0.007450471 4 6 0.002563144 -0.003907177 -0.006994289 5 6 0.000182153 0.000149140 0.001970416 6 6 -0.002058652 0.001554262 0.001216144 7 1 0.000036020 0.000240548 0.000179828 8 1 0.000110036 0.000066122 0.000260518 9 1 -0.000212074 -0.000020392 0.000172351 10 1 -0.000067433 0.000044910 0.000132673 11 16 -0.011267522 -0.005389853 0.030203181 12 8 -0.015712281 0.014677524 0.005639964 13 8 -0.006360213 0.005890630 0.002368426 14 6 0.013240099 -0.001468276 -0.018202428 15 1 -0.000128945 -0.000695235 -0.000295200 16 1 0.000855392 -0.000299162 -0.001460081 17 6 0.013834643 -0.007641939 -0.011802181 18 1 -0.000942700 0.000469979 -0.000384153 19 1 0.000376648 -0.000376415 -0.000833884 ------------------------------------------------------------------- Cartesian Forces: Max 0.030203181 RMS 0.006928272 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 = 0.000005851 at pt 33 Maximum DWI gradient std dev = 0.004437020 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26519 NET REACTION COORDINATE UP TO THIS POINT = 3.71934 # 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 -2.823935 0.143559 -0.727265 2 6 0 -1.944653 1.188254 -0.449224 3 6 0 -0.793066 0.948792 0.319683 4 6 0 -0.542441 -0.338625 0.838833 5 6 0 -1.458581 -1.376936 0.582952 6 6 0 -2.575855 -1.139510 -0.212233 7 1 0 -3.695466 0.313342 -1.356363 8 1 0 -2.126608 2.180069 -0.860128 9 1 0 -1.262566 -2.376105 0.967781 10 1 0 -3.257080 -1.956067 -0.450006 11 16 0 1.973977 -0.286049 -0.167736 12 8 0 1.507868 1.285486 -0.323888 13 8 0 1.741559 -1.346812 -1.127715 14 6 0 0.805798 -0.610324 1.372772 15 1 0 1.138308 0.080316 2.157921 16 1 0 0.950551 -1.629483 1.744553 17 6 0 0.358270 1.896723 0.370363 18 1 0 0.709757 2.124948 1.392551 19 1 0 0.207637 2.833975 -0.192373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393496 0.000000 3 C 2.422587 1.405245 0.000000 4 C 2.808981 2.440625 1.410593 0.000000 5 C 2.427502 2.807464 2.433357 1.408146 0.000000 6 C 1.404659 2.423440 2.796833 2.425062 1.391758 7 H 1.088190 2.157248 3.411283 3.896859 3.409053 8 H 2.156685 1.088874 2.164794 3.426350 3.896283 9 H 3.414639 3.895869 3.419854 2.164840 1.088510 10 H 2.161693 3.407230 3.886128 3.412695 2.153368 11 S 4.849494 4.196244 3.069028 2.710776 3.679133 12 O 4.497914 3.456163 2.412849 2.862416 4.087868 13 O 4.819263 4.524939 3.713365 3.178114 3.628799 14 C 4.260687 3.757597 2.469049 1.475351 2.517721 15 H 4.901803 4.186811 2.804207 2.177252 3.368670 16 H 4.847712 4.597228 3.423150 2.171559 2.686450 17 C 3.795365 2.545016 1.492218 2.455102 3.750064 18 H 4.572363 3.363841 2.189262 2.818474 4.197657 19 H 4.088384 2.721530 2.194886 3.419269 4.594473 6 7 8 9 10 6 C 0.000000 7 H 2.161792 0.000000 8 H 3.411919 2.488420 0.000000 9 H 2.155534 4.307409 4.984630 0.000000 10 H 1.089665 2.482717 4.307411 2.482868 0.000000 11 S 4.629400 5.823632 4.834867 4.016584 5.498417 12 O 4.750775 5.393121 3.781170 4.769797 5.764400 13 O 4.418274 5.689432 5.241489 3.804644 5.081031 14 C 3.771982 5.344410 4.622893 2.749569 4.651937 15 H 4.571718 5.980792 4.917038 3.635194 5.501598 16 H 4.062589 5.914029 5.546707 2.461445 4.756775 17 C 4.262301 4.682035 2.787295 4.608804 5.346751 18 H 4.901761 5.499494 3.622509 4.932542 5.982098 19 H 4.851475 4.789852 2.514397 5.536460 5.917360 11 12 13 14 15 11 S 0.000000 12 O 1.646622 0.000000 13 O 1.449413 2.762199 0.000000 14 C 1.960347 2.639252 2.769566 0.000000 15 H 2.498249 2.783592 3.632632 1.097272 0.000000 16 H 2.551287 3.617471 2.992578 1.094468 1.769050 17 C 2.768492 1.475523 3.831220 2.736857 2.665175 18 H 3.137778 2.070710 4.412423 2.737029 2.224852 19 H 3.585403 2.026256 4.550469 3.830232 3.738004 16 17 18 19 16 H 0.000000 17 C 3.830577 0.000000 18 H 3.778576 1.104762 0.000000 19 H 4.921998 1.103542 1.807437 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7615738 0.8519133 0.7091506 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4642863596 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2_IRC.chk" B after Tr= -0.000020 -0.000064 -0.000247 Rot= 1.000000 -0.000023 -0.000039 0.000004 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.628158004037E-01 A.U. after 16 cycles NFock= 15 Conv=0.96D-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=1.32D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.17D-03 Max=6.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.70D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.81D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.27D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.15D-08 Max=3.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.04D-09 Max=5.70D-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 -0.000575890 0.000339373 0.002631414 2 6 0.001496973 0.000537535 0.001771603 3 6 0.003767173 -0.003548516 -0.006700724 4 6 0.003154874 -0.003714257 -0.006829697 5 6 -0.000024477 -0.000335816 0.001403330 6 6 -0.001792501 0.001225890 0.001692458 7 1 -0.000029037 0.000213441 0.000240481 8 1 0.000056635 0.000077774 0.000273023 9 1 -0.000222718 -0.000029688 0.000201364 10 1 -0.000141792 0.000083802 0.000204170 11 16 -0.008039596 -0.004228431 0.026496209 12 8 -0.007569173 0.009340493 0.001266542 13 8 -0.006386313 0.006312464 0.002235197 14 6 0.009954610 -0.002214203 -0.014577340 15 1 -0.000044855 -0.000688586 -0.000305257 16 1 0.000693210 -0.000369764 -0.001273920 17 6 0.006341224 -0.003200873 -0.007739707 18 1 -0.000673596 0.000365713 -0.000366874 19 1 0.000035249 -0.000166351 -0.000622272 ------------------------------------------------------------------- Cartesian Forces: Max 0.026496209 RMS 0.005318396 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 = 0.000003889 at pt 33 Maximum DWI gradient std dev = 0.004970775 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 = 0.26454 NET REACTION COORDINATE UP TO THIS POINT = 3.98389 # 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 -2.824869 0.144217 -0.723676 2 6 0 -1.942994 1.188786 -0.447314 3 6 0 -0.788145 0.944139 0.310990 4 6 0 -0.537961 -0.343566 0.829492 5 6 0 -1.458686 -1.377689 0.584456 6 6 0 -2.578247 -1.137982 -0.209596 7 1 0 -3.696645 0.316587 -1.351844 8 1 0 -2.126149 2.181388 -0.855673 9 1 0 -1.266205 -2.376723 0.971203 10 1 0 -3.260127 -1.954370 -0.445884 11 16 0 1.970789 -0.287899 -0.155034 12 8 0 1.503072 1.293138 -0.324087 13 8 0 1.734880 -1.340094 -1.125567 14 6 0 0.817330 -0.613972 1.355329 15 1 0 1.137807 0.069458 2.154264 16 1 0 0.960103 -1.635979 1.725415 17 6 0 0.363612 1.894423 0.361458 18 1 0 0.700792 2.130672 1.387547 19 1 0 0.206425 2.832247 -0.201308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394706 0.000000 3 C 2.420466 1.403051 0.000000 4 C 2.807172 2.439765 1.410539 0.000000 5 C 2.427728 2.808184 2.432138 1.406126 0.000000 6 C 1.403259 2.423615 2.794763 2.423544 1.393339 7 H 1.088255 2.157359 3.408550 3.895037 3.410028 8 H 2.157706 1.088835 2.163826 3.426006 3.896987 9 H 3.414263 3.896549 3.419437 2.164290 1.088436 10 H 2.161177 3.407972 3.883929 3.410492 2.153914 11 S 4.848548 4.193295 3.057256 2.695592 3.673662 12 O 4.495639 3.449847 2.403081 2.859258 4.090328 13 O 4.812070 4.514645 3.694195 3.159292 3.622769 14 C 4.261775 3.757505 2.468988 1.478660 2.521460 15 H 4.898054 4.184786 2.805712 2.175731 3.361593 16 H 4.846975 4.596522 3.422569 2.171913 2.686828 17 C 3.795675 2.544104 1.494032 2.457739 3.751962 18 H 4.564379 3.353129 2.187184 2.822727 4.197249 19 H 4.084987 2.716888 2.194669 3.420884 4.594952 6 7 8 9 10 6 C 0.000000 7 H 2.161323 0.000000 8 H 3.411748 2.487996 0.000000 9 H 2.156437 4.307843 4.985315 0.000000 10 H 1.089624 2.483658 4.307937 2.482387 0.000000 11 S 4.628104 5.823879 4.834581 4.013693 5.497654 12 O 4.751907 5.389527 3.773966 4.776458 5.766212 13 O 4.413945 5.683068 5.232708 3.804939 5.078326 14 C 3.775383 5.345156 4.622406 2.756077 4.654749 15 H 4.566706 5.977106 4.916643 3.628044 5.495313 16 H 4.063519 5.913319 5.546103 2.464546 4.756706 17 C 4.263346 4.680882 2.786157 4.612026 5.347569 18 H 4.897659 5.489319 3.609184 4.935487 5.978120 19 H 4.849452 4.783956 2.508528 5.538663 5.915108 11 12 13 14 15 11 S 0.000000 12 O 1.657412 0.000000 13 O 1.450759 2.762248 0.000000 14 C 1.928209 2.632062 2.742991 0.000000 15 H 2.480811 2.788017 3.619479 1.099126 0.000000 16 H 2.524855 3.615936 2.969162 1.096287 1.767485 17 C 2.759041 1.459412 3.814933 2.735998 2.672832 18 H 3.137186 2.067561 4.408095 2.747306 2.242195 19 H 3.584750 2.016240 4.538596 3.830502 3.748226 16 17 18 19 16 H 0.000000 17 C 3.831438 0.000000 18 H 3.790653 1.105606 0.000000 19 H 4.923955 1.104956 1.805843 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7697056 0.8548060 0.7098575 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7538040575 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2_IRC.chk" B after Tr= -0.000097 -0.000081 -0.000222 Rot= 1.000000 -0.000036 -0.000058 0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.650357015197E-01 A.U. after 16 cycles NFock= 15 Conv=0.78D-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=1.31D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=6.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=8.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.48D-07 Max=4.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.22D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=3.01D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.80D-09 Max=5.86D-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 -0.000762800 0.000574823 0.002475862 2 6 0.000918853 0.000229171 0.001016194 3 6 0.003245347 -0.003046747 -0.005732826 4 6 0.003167713 -0.003351231 -0.006426812 5 6 -0.000107305 -0.000693028 0.000765341 6 6 -0.001631758 0.000949854 0.002035859 7 1 -0.000104384 0.000175265 0.000296800 8 1 0.000006839 0.000072546 0.000259203 9 1 -0.000208201 -0.000034015 0.000198892 10 1 -0.000215214 0.000115031 0.000284507 11 16 -0.004058437 -0.002824144 0.021590026 12 8 -0.002172088 0.005594422 -0.001256475 13 8 -0.006242324 0.006429064 0.001845034 14 6 0.006472347 -0.002864874 -0.010169982 15 1 -0.000058352 -0.000675491 -0.000197361 16 1 0.000456168 -0.000424441 -0.001006406 17 6 0.001892230 -0.000471598 -0.005175846 18 1 -0.000453002 0.000296813 -0.000327018 19 1 -0.000145634 -0.000051420 -0.000474990 ------------------------------------------------------------------- Cartesian Forces: Max 0.021590026 RMS 0.004043573 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 = 0.000002032 at pt 33 Maximum DWI gradient std dev = 0.004023635 at pt 35 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 = 0.26434 NET REACTION COORDINATE UP TO THIS POINT = 4.24822 # 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 -2.826547 0.145273 -0.719256 2 6 0 -1.941728 1.188953 -0.446041 3 6 0 -0.782738 0.939002 0.301325 4 6 0 -0.532551 -0.349272 0.818292 5 6 0 -1.458917 -1.379190 0.585261 6 6 0 -2.581269 -1.136439 -0.205684 7 1 0 -3.699788 0.320018 -1.344827 8 1 0 -2.126450 2.182822 -0.850528 9 1 0 -1.270400 -2.377668 0.975158 10 1 0 -3.265595 -1.951672 -0.438829 11 16 0 1.969343 -0.289316 -0.141856 12 8 0 1.502140 1.299237 -0.326461 13 8 0 1.726450 -1.331280 -1.123432 14 6 0 0.826408 -0.619703 1.340510 15 1 0 1.135900 0.055621 2.152647 16 1 0 0.967228 -1.645314 1.706464 17 6 0 0.365355 1.894563 0.353061 18 1 0 0.692847 2.136804 1.381220 19 1 0 0.202726 2.831552 -0.210946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395285 0.000000 3 C 2.418418 1.401531 0.000000 4 C 2.805539 2.439356 1.410496 0.000000 5 C 2.428202 2.809280 2.431431 1.404703 0.000000 6 C 1.402392 2.423682 2.792710 2.421860 1.394345 7 H 1.088313 2.157230 3.406191 3.893383 3.410873 8 H 2.158466 1.088810 2.163195 3.425927 3.898079 9 H 3.414362 3.897599 3.419381 2.164121 1.088355 10 H 2.160690 3.408255 3.881804 3.408456 2.154201 11 S 4.850033 4.192170 3.046166 2.680476 3.670081 12 O 4.497050 3.447708 2.396780 2.857973 4.095494 13 O 4.803473 4.501773 3.671530 3.136513 3.615036 14 C 4.262852 3.758401 2.469578 1.480747 2.523872 15 H 4.894574 4.184426 2.808724 2.174436 3.353873 16 H 4.845931 4.596561 3.422789 2.172075 2.685907 17 C 3.794485 2.541473 1.494621 2.461193 3.754910 18 H 4.556790 3.343396 2.185922 2.828261 4.198316 19 H 4.080560 2.711473 2.194381 3.423099 4.596233 6 7 8 9 10 6 C 0.000000 7 H 2.161018 0.000000 8 H 3.411770 2.487924 0.000000 9 H 2.157178 4.308337 4.986383 0.000000 10 H 1.089616 2.483935 4.308270 2.482264 0.000000 11 S 4.629229 5.827305 4.836238 4.013088 5.500563 12 O 4.756189 5.390362 3.771211 4.785481 5.771684 13 O 4.408703 5.676254 5.221898 3.805275 5.076817 14 C 3.777564 5.346079 4.623220 2.760531 4.656681 15 H 4.560711 5.973786 4.918025 3.619069 5.487999 16 H 4.062893 5.912187 5.546501 2.465387 4.755305 17 C 4.264008 4.678398 2.782231 4.616780 5.348309 18 H 4.894101 5.479717 3.596005 4.939604 5.974737 19 H 4.847227 4.777354 2.500995 5.541924 5.912733 11 12 13 14 15 11 S 0.000000 12 O 1.666091 0.000000 13 O 1.451956 2.757734 0.000000 14 C 1.900754 2.630159 2.717982 0.000000 15 H 2.465432 2.797622 3.606236 1.100643 0.000000 16 H 2.501849 3.617913 2.946751 1.098012 1.766553 17 C 2.754459 1.452048 3.799825 2.740284 2.685881 18 H 3.136122 2.067038 4.401048 2.760041 2.263342 19 H 3.586855 2.012414 4.525874 3.834991 3.763401 16 17 18 19 16 H 0.000000 17 C 3.837275 0.000000 18 H 3.805980 1.105913 0.000000 19 H 4.929833 1.105668 1.804962 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7774871 0.8571280 0.7101846 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9816060136 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2_IRC.chk" B after Tr= -0.000215 -0.000118 -0.000151 Rot= 1.000000 -0.000039 -0.000073 0.000015 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.667181898669E-01 A.U. after 16 cycles NFock= 15 Conv=0.85D-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=1.31D-02 Max=1.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=6.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.98D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.79D-06 Max=8.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.21D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.16D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.91D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.61D-09 Max=5.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001038257 0.000570852 0.002308591 2 6 0.000506317 -0.000044413 0.000431675 3 6 0.002619789 -0.002502385 -0.004796856 4 6 0.002640256 -0.002864412 -0.005656579 5 6 -0.000130907 -0.000872396 0.000148468 6 6 -0.001639943 0.000714021 0.002174056 7 1 -0.000169901 0.000139022 0.000337129 8 1 -0.000023203 0.000048239 0.000210018 9 1 -0.000169754 -0.000037553 0.000151071 10 1 -0.000269651 0.000128450 0.000348801 11 16 -0.000300931 -0.001357012 0.016450927 12 8 0.000393932 0.003468887 -0.001912593 13 8 -0.005848803 0.006296408 0.001279145 14 6 0.003462473 -0.003193954 -0.005939888 15 1 -0.000144691 -0.000645380 -0.000034482 16 1 0.000214345 -0.000433727 -0.000723551 17 6 0.000372448 0.000369720 -0.004060950 18 1 -0.000305217 0.000245938 -0.000302364 19 1 -0.000168300 -0.000030304 -0.000412618 ------------------------------------------------------------------- Cartesian Forces: Max 0.016450927 RMS 0.003076411 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 = 0.000001041 at pt 33 Maximum DWI gradient std dev = 0.003712045 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 = 0.26451 NET REACTION COORDINATE UP TO THIS POINT = 4.51274 # 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 -2.829377 0.146468 -0.713942 2 6 0 -1.940867 1.188583 -0.445566 3 6 0 -0.777210 0.933627 0.290952 4 6 0 -0.527176 -0.355376 0.806160 5 6 0 -1.459298 -1.381353 0.584976 6 6 0 -2.585333 -1.134981 -0.200582 7 1 0 -3.705400 0.323574 -1.335026 8 1 0 -2.127309 2.183847 -0.845749 9 1 0 -1.274518 -2.379071 0.978367 10 1 0 -3.273811 -1.948197 -0.428548 11 16 0 1.970354 -0.289927 -0.129206 12 8 0 1.504020 1.304145 -0.329682 13 8 0 1.716590 -1.320354 -1.121752 14 6 0 0.831984 -0.627267 1.330272 15 1 0 1.130949 0.039215 2.154846 16 1 0 0.970483 -1.657019 1.689597 17 6 0 0.365889 1.895362 0.344045 18 1 0 0.685789 2.143206 1.373357 19 1 0 0.198634 2.830512 -0.222400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395521 0.000000 3 C 2.416779 1.400557 0.000000 4 C 2.804048 2.439087 1.410491 0.000000 5 C 2.428691 2.810426 2.431219 1.403710 0.000000 6 C 1.401859 2.423696 2.791067 2.420190 1.394903 7 H 1.088360 2.157071 3.404448 3.891884 3.411474 8 H 2.158978 1.088788 2.162847 3.425914 3.899213 9 H 3.414651 3.898687 3.419623 2.164143 1.088275 10 H 2.160230 3.408287 3.880155 3.406697 2.154298 11 S 4.854871 4.193295 3.036894 2.667743 3.669303 12 O 4.501800 3.448772 2.393006 2.858305 4.102408 13 O 4.794130 4.486533 3.646258 3.111674 3.605954 14 C 4.264158 3.760268 2.471048 1.481869 2.524695 15 H 4.891383 4.185599 2.813387 2.173485 3.345427 16 H 4.844430 4.596991 3.423753 2.172031 2.683284 17 C 3.793111 2.538532 1.494800 2.465144 3.758486 18 H 4.549744 3.334532 2.185188 2.834768 4.200650 19 H 4.076095 2.706140 2.194077 3.425583 4.597869 6 7 8 9 10 6 C 0.000000 7 H 2.160763 0.000000 8 H 3.411840 2.488047 0.000000 9 H 2.157757 4.308743 4.987472 0.000000 10 H 1.089629 2.483730 4.308400 2.482385 0.000000 11 S 4.633950 5.834773 4.839818 4.015026 5.508242 12 O 4.763277 5.395396 3.771837 4.795554 5.780586 13 O 4.403346 5.669741 5.208759 3.805010 5.077284 14 C 3.778802 5.347501 4.625457 2.762246 4.657881 15 H 4.553848 5.970791 4.921307 3.608113 5.479566 16 H 4.060680 5.910582 5.547662 2.463175 4.752405 17 C 4.264892 4.676023 2.777566 4.622129 5.349510 18 H 4.891220 5.470734 3.583239 4.944675 5.972007 19 H 4.845212 4.771179 2.493341 5.545427 5.910704 11 12 13 14 15 11 S 0.000000 12 O 1.672938 0.000000 13 O 1.453040 2.749647 0.000000 14 C 1.881426 2.633900 2.697280 0.000000 15 H 2.455572 2.812847 3.595483 1.101590 0.000000 16 H 2.485303 3.623623 2.928089 1.099403 1.766187 17 C 2.752047 1.448719 3.783356 2.748371 2.703627 18 H 3.134955 2.067333 4.391397 2.774663 2.288160 19 H 3.589542 2.011303 4.510290 3.842936 3.783100 16 17 18 19 16 H 0.000000 17 C 3.846486 0.000000 18 H 3.823974 1.106004 0.000000 19 H 4.938564 1.106047 1.804480 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7848924 0.8585539 0.7100875 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1426862330 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2_IRC.chk" B after Tr= -0.000344 -0.000173 -0.000072 Rot= 1.000000 -0.000029 -0.000079 0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.680308465384E-01 A.U. after 16 cycles NFock= 15 Conv=0.84D-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=1.30D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.12D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.77D-06 Max=8.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.14D-07 Max=4.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.83D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.46D-09 Max=5.76D-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 -0.001319781 0.000468753 0.002179014 2 6 0.000262372 -0.000274478 0.000024223 3 6 0.002051730 -0.002044085 -0.004025247 4 6 0.001891579 -0.002347275 -0.004601186 5 6 -0.000188794 -0.000898473 -0.000343417 6 6 -0.001762680 0.000505862 0.002129150 7 1 -0.000211799 0.000115705 0.000358356 8 1 -0.000027367 0.000014443 0.000135522 9 1 -0.000121737 -0.000045190 0.000072104 10 1 -0.000293927 0.000125601 0.000374915 11 16 0.002264119 -0.000191352 0.012184758 12 8 0.001544057 0.002176745 -0.001628604 13 8 -0.005185921 0.006046081 0.000707188 14 6 0.001434405 -0.003068322 -0.002889402 15 1 -0.000227488 -0.000584830 0.000085589 16 1 0.000045334 -0.000387069 -0.000495255 17 6 0.000180304 0.000247489 -0.003583754 18 1 -0.000218725 0.000198253 -0.000287629 19 1 -0.000115681 -0.000057859 -0.000396327 ------------------------------------------------------------------- Cartesian Forces: Max 0.012184758 RMS 0.002414452 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 = 0.000000391 at pt 33 Maximum DWI gradient std dev = 0.003716477 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 = 0.26455 NET REACTION COORDINATE UP TO THIS POINT = 4.77729 # 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 -2.833561 0.147631 -0.707778 2 6 0 -1.940338 1.187549 -0.445956 3 6 0 -0.771931 0.928187 0.280272 4 6 0 -0.522696 -0.361425 0.794458 5 6 0 -1.459980 -1.383924 0.583519 6 6 0 -2.590660 -1.133730 -0.194653 7 1 0 -3.713413 0.327337 -1.322737 8 1 0 -2.128153 2.183958 -0.842586 9 1 0 -1.277996 -2.381053 0.979521 10 1 0 -3.284331 -1.944404 -0.415875 11 16 0 1.973581 -0.289696 -0.117666 12 8 0 1.508129 1.307846 -0.332615 13 8 0 1.706218 -1.307659 -1.120865 14 6 0 0.834375 -0.635559 1.324453 15 1 0 1.123035 0.021943 2.160346 16 1 0 0.970386 -1.669477 1.675640 17 6 0 0.366540 1.895558 0.334144 18 1 0 0.679355 2.149437 1.364219 19 1 0 0.195647 2.828126 -0.236012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395646 0.000000 3 C 2.415746 1.399947 0.000000 4 C 2.802846 2.438782 1.410533 0.000000 5 C 2.428957 2.811234 2.431301 1.403033 0.000000 6 C 1.401493 2.423718 2.790131 2.418940 1.395201 7 H 1.088397 2.156966 3.403377 3.890704 3.411771 8 H 2.159259 1.088770 2.162663 3.425840 3.900001 9 H 3.414822 3.899437 3.419959 2.164168 1.088211 10 H 2.159864 3.408277 3.879246 3.405489 2.154340 11 S 4.862932 4.196283 3.029758 2.658668 3.671286 12 O 4.509670 3.452426 2.391327 2.860246 4.110304 13 O 4.785197 4.469781 3.619864 3.087374 3.596603 14 C 4.265806 3.762592 2.473021 1.482459 2.524499 15 H 4.888414 4.187565 2.819016 2.172798 3.336887 16 H 4.842787 4.597400 3.424993 2.171814 2.679730 17 C 3.792294 2.536044 1.494933 2.469129 3.762095 18 H 4.543234 3.326372 2.184634 2.841476 4.203675 19 H 4.072311 2.701481 2.193747 3.427991 4.599358 6 7 8 9 10 6 C 0.000000 7 H 2.160524 0.000000 8 H 3.411859 2.488099 0.000000 9 H 2.158145 4.308948 4.988203 0.000000 10 H 1.089638 2.483409 4.308387 2.482574 0.000000 11 S 4.642264 5.845924 4.844450 4.018750 5.520202 12 O 4.772881 5.404280 3.774943 4.805431 5.792386 13 O 4.399009 5.664483 5.193384 3.803857 5.080160 14 C 3.779778 5.349500 4.628424 2.761854 4.658921 15 H 4.546772 5.967944 4.925661 3.596343 5.470677 16 H 4.057841 5.908934 5.548997 2.458891 4.748962 17 C 4.266291 4.674461 2.773331 4.627138 5.351326 18 H 4.888994 5.462251 3.571174 4.950208 5.969847 19 H 4.843709 4.766095 2.486550 5.548395 5.909284 11 12 13 14 15 11 S 0.000000 12 O 1.677792 0.000000 13 O 1.454009 2.738877 0.000000 14 C 1.870059 2.641333 2.681680 0.000000 15 H 2.451507 2.831377 3.588076 1.101976 0.000000 16 H 2.475105 3.631351 2.914241 1.100372 1.766109 17 C 2.749918 1.446789 3.764623 2.757922 2.723551 18 H 3.133748 2.067460 4.379681 2.789591 2.314498 19 H 3.591082 2.010769 4.491048 3.852290 3.804897 16 17 18 19 16 H 0.000000 17 C 3.856646 0.000000 18 H 3.842628 1.106058 0.000000 19 H 4.948037 1.106330 1.804254 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7922431 0.8589573 0.7095930 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2466710642 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2_IRC.chk" B after Tr= -0.000435 -0.000219 -0.000030 Rot= 1.000000 -0.000010 -0.000078 0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.691055207924E-01 A.U. after 16 cycles NFock= 15 Conv=0.77D-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=1.30D-02 Max=9.92D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=6.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.79D-06 Max=8.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.08D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.07D-07 Max=1.60D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.77D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.34D-09 Max=5.70D-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 -0.001539537 0.000376192 0.002083049 2 6 0.000127356 -0.000456066 -0.000254822 3 6 0.001590619 -0.001725356 -0.003419264 4 6 0.001230636 -0.001900657 -0.003555325 5 6 -0.000290665 -0.000839103 -0.000634702 6 6 -0.001877441 0.000347741 0.001988702 7 1 -0.000230733 0.000104220 0.000364021 8 1 -0.000014859 -0.000016029 0.000057876 9 1 -0.000082352 -0.000055656 -0.000003378 10 1 -0.000290890 0.000114034 0.000364627 11 16 0.003416299 0.000420889 0.009243679 12 8 0.002162850 0.001317458 -0.001066953 13 8 -0.004344135 0.005737104 0.000237073 14 6 0.000385414 -0.002604838 -0.001268897 15 1 -0.000257533 -0.000491174 0.000126446 16 1 -0.000031019 -0.000309158 -0.000341580 17 6 0.000275510 -0.000083131 -0.003262408 18 1 -0.000172474 0.000156354 -0.000272096 19 1 -0.000057048 -0.000092823 -0.000386049 ------------------------------------------------------------------- Cartesian Forces: Max 0.009243679 RMS 0.002000536 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 = 0.000000083 at pt 32 Maximum DWI gradient std dev = 0.003859168 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 = 0.26494 NET REACTION COORDINATE UP TO THIS POINT = 5.04222 # 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 -2.839038 0.148737 -0.700878 2 6 0 -1.940058 1.185852 -0.447181 3 6 0 -0.767120 0.922723 0.269585 4 6 0 -0.519380 -0.367187 0.783922 5 6 0 -1.461100 -1.386663 0.581198 6 6 0 -2.597143 -1.132692 -0.188232 7 1 0 -3.723393 0.331392 -1.308510 8 1 0 -2.128502 2.182973 -0.841705 9 1 0 -1.280781 -2.383607 0.978329 10 1 0 -3.296321 -1.940635 -0.401954 11 16 0 1.978159 -0.288969 -0.107189 12 8 0 1.514116 1.310436 -0.334566 13 8 0 1.696305 -1.293701 -1.120906 14 6 0 0.834748 -0.643448 1.321360 15 1 0 1.113498 0.005747 2.167127 16 1 0 0.968568 -1.681071 1.664376 17 6 0 0.367590 1.894783 0.323593 18 1 0 0.673129 2.155295 1.354279 19 1 0 0.194101 2.824182 -0.251426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395756 0.000000 3 C 2.415305 1.399562 0.000000 4 C 2.802074 2.438415 1.410598 0.000000 5 C 2.428967 2.811547 2.431455 1.402592 0.000000 6 C 1.401206 2.423729 2.789859 2.418302 1.395392 7 H 1.088423 2.156913 3.402882 3.889985 3.411844 8 H 2.159354 1.088766 2.162534 3.425675 3.900305 9 H 3.414772 3.899713 3.420232 2.164134 1.088176 10 H 2.159616 3.408286 3.879000 3.404914 2.154415 11 S 4.873339 4.200371 3.024354 2.652904 3.675230 12 O 4.520363 3.458254 2.391519 2.863659 4.118845 13 O 4.777696 4.452552 3.593670 3.065298 3.588176 14 C 4.267751 3.764787 2.474894 1.482842 2.524109 15 H 4.885534 4.189446 2.824578 2.172241 3.329044 16 H 4.841537 4.597610 3.426047 2.171515 2.676423 17 C 3.792186 2.534149 1.495120 2.472878 3.765415 18 H 4.537099 3.318708 2.184059 2.847859 4.206906 19 H 4.069391 2.697606 2.193387 3.430137 4.600453 6 7 8 9 10 6 C 0.000000 7 H 2.160325 0.000000 8 H 3.411786 2.487958 0.000000 9 H 2.158348 4.308969 4.988467 0.000000 10 H 1.089632 2.483212 4.308286 2.482701 0.000000 11 S 4.653153 5.859669 4.849193 4.023251 5.534891 12 O 4.784637 5.416512 3.779839 4.814676 5.806403 13 O 4.396533 5.661206 5.176327 3.802331 5.085443 14 C 3.781019 5.351932 4.631236 2.760668 4.660282 15 H 4.540113 5.965033 4.929904 3.585363 5.462150 16 H 4.055512 5.907839 5.550056 2.454340 4.746195 17 C 4.268163 4.673766 2.769738 4.631460 5.353605 18 H 4.887217 5.454033 3.559810 4.955879 5.968043 19 H 4.842716 4.762162 2.480739 5.550554 5.908400 11 12 13 14 15 11 S 0.000000 12 O 1.680813 0.000000 13 O 1.454836 2.726362 0.000000 14 C 1.863813 2.649773 2.670163 0.000000 15 H 2.450921 2.849768 3.583209 1.102034 0.000000 16 H 2.468940 3.639026 2.904729 1.101013 1.766102 17 C 2.747413 1.445392 3.744127 2.767018 2.742892 18 H 3.132638 2.067183 4.366807 2.803599 2.339916 19 H 3.591013 2.010169 4.468733 3.861158 3.825999 16 17 18 19 16 H 0.000000 17 C 3.865954 0.000000 18 H 3.860201 1.106135 0.000000 19 H 4.956551 1.106584 1.804208 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7998980 0.8584658 0.7087742 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3113831190 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2_IRC.chk" B after Tr= -0.000477 -0.000236 -0.000030 Rot= 1.000000 0.000015 -0.000076 0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.700246439602E-01 A.U. after 16 cycles NFock= 15 Conv=0.63D-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=1.30D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.86D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.02D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.04D-07 Max=1.57D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.71D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.24D-09 Max=5.70D-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 -0.001662648 0.000317788 0.001992483 2 6 0.000045536 -0.000575459 -0.000440961 3 6 0.001234533 -0.001502995 -0.002950821 4 6 0.000757713 -0.001559205 -0.002738673 5 6 -0.000391849 -0.000750068 -0.000733887 6 6 -0.001911104 0.000250599 0.001834519 7 1 -0.000233224 0.000097487 0.000358891 8 1 0.000000187 -0.000037877 -0.000005264 9 1 -0.000058782 -0.000061893 -0.000051958 10 1 -0.000272800 0.000100019 0.000337268 11 16 0.003635321 0.000554677 0.007315475 12 8 0.002496618 0.000790511 -0.000478192 13 8 -0.003454349 0.005362553 -0.000131114 14 6 -0.000063653 -0.002047172 -0.000590024 15 1 -0.000245812 -0.000383664 0.000116330 16 1 -0.000050514 -0.000232342 -0.000239419 17 6 0.000342787 -0.000331709 -0.002969753 18 1 -0.000151449 0.000126610 -0.000255007 19 1 -0.000016509 -0.000117859 -0.000369891 ------------------------------------------------------------------- Cartesian Forces: Max 0.007315475 RMS 0.001717350 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 = 0.000000032 at pt 25 Maximum DWI gradient std dev = 0.004228375 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 = 0.26531 NET REACTION COORDINATE UP TO THIS POINT = 5.30753 # 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 -2.845589 0.149816 -0.693360 2 6 0 -1.939984 1.183599 -0.449148 3 6 0 -0.762814 0.917232 0.258936 4 6 0 -0.517087 -0.372645 0.774500 5 6 0 -1.462701 -1.389431 0.578451 6 6 0 -2.604528 -1.131790 -0.181439 7 1 0 -3.734867 0.335729 -1.292793 8 1 0 -2.128269 2.180999 -0.843079 9 1 0 -1.283171 -2.386567 0.975422 10 1 0 -3.309151 -1.936991 -0.387393 11 16 0 1.983353 -0.288156 -0.097528 12 8 0 1.521625 1.312241 -0.335155 13 8 0 1.687493 -1.278928 -1.121916 14 6 0 0.834051 -0.650404 1.319507 15 1 0 1.103437 -0.008262 2.173582 16 1 0 0.966183 -1.691038 1.655390 17 6 0 0.368898 1.893190 0.312627 18 1 0 0.666591 2.160976 1.343870 19 1 0 0.193704 2.818903 -0.268250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395875 0.000000 3 C 2.415314 1.399308 0.000000 4 C 2.801695 2.438000 1.410663 0.000000 5 C 2.428819 2.811449 2.431590 1.402311 0.000000 6 C 1.400959 2.423698 2.790041 2.418167 1.395557 7 H 1.088439 2.156902 3.402809 3.889679 3.411814 8 H 2.159321 1.088779 2.162408 3.425429 3.900218 9 H 3.414560 3.899601 3.420411 2.164056 1.088162 10 H 2.159460 3.408300 3.879196 3.404820 2.154543 11 S 4.885235 4.205030 3.020176 2.649486 3.680360 12 O 4.533442 3.465874 2.393249 2.868191 4.127943 13 O 4.772190 4.435678 3.568456 3.045967 3.581505 14 C 4.269863 3.766561 2.476343 1.483158 2.523964 15 H 4.882535 4.190663 2.829365 2.171705 3.322218 16 H 4.840968 4.597654 3.426746 2.171225 2.673994 17 C 3.792663 2.532738 1.495376 2.476349 3.768425 18 H 4.531057 3.311256 2.183388 2.853859 4.210124 19 H 4.067192 2.694359 2.192990 3.431986 4.601159 6 7 8 9 10 6 C 0.000000 7 H 2.160182 0.000000 8 H 3.411621 2.487654 0.000000 9 H 2.158420 4.308887 4.988366 0.000000 10 H 1.089615 2.483191 4.308128 2.482737 0.000000 11 S 4.665556 5.875026 4.853659 4.027994 5.550972 12 O 4.798130 5.431515 3.786086 4.823451 5.822082 13 O 4.396315 5.660238 5.158379 3.801386 5.093037 14 C 3.782644 5.354585 4.633461 2.759581 4.662074 15 H 4.534031 5.961818 4.933257 3.576006 5.454312 16 H 4.054217 5.907575 5.550734 2.450656 4.744675 17 C 4.270347 4.673751 2.766646 4.635187 5.356152 18 H 4.885600 5.445765 3.548858 4.961600 5.966333 19 H 4.842067 4.759150 2.475663 5.552009 5.907852 11 12 13 14 15 11 S 0.000000 12 O 1.682537 0.000000 13 O 1.455518 2.713054 0.000000 14 C 1.860137 2.657563 2.661569 0.000000 15 H 2.451639 2.865724 3.579947 1.101980 0.000000 16 H 2.464840 3.645609 2.898888 1.101451 1.766096 17 C 2.744625 1.444266 3.722760 2.774896 2.760113 18 H 3.132050 2.066533 4.353766 2.816468 2.363228 19 H 3.589681 2.009448 4.444364 3.868735 3.844870 16 17 18 19 16 H 0.000000 17 C 3.873816 0.000000 18 H 3.876184 1.106252 0.000000 19 H 4.963535 1.106822 1.804279 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8079532 0.8572824 0.7076931 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3497224979 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2_IRC.chk" B after Tr= -0.000493 -0.000227 -0.000048 Rot= 1.000000 0.000043 -0.000074 0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.708286409640E-01 A.U. after 16 cycles NFock= 15 Conv=0.59D-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=1.29D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.80D-03 Max=6.40D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=8.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.97D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.02D-07 Max=1.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.66D-08 Max=2.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.16D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001686631 0.000280884 0.001888125 2 6 -0.000015953 -0.000631393 -0.000556711 3 6 0.000964308 -0.001327126 -0.002594933 4 6 0.000447576 -0.001301591 -0.002176132 5 6 -0.000466644 -0.000653725 -0.000702109 6 6 -0.001865030 0.000199085 0.001703784 7 1 -0.000224211 0.000090734 0.000345882 8 1 0.000009632 -0.000051454 -0.000047917 9 1 -0.000047936 -0.000060756 -0.000071530 10 1 -0.000249501 0.000087605 0.000308574 11 16 0.003424269 0.000426595 0.005957702 12 8 0.002621289 0.000504598 0.000066820 13 8 -0.002607248 0.004923574 -0.000419755 14 6 -0.000240440 -0.001555004 -0.000345861 15 1 -0.000218498 -0.000284539 0.000088584 16 1 -0.000049672 -0.000170578 -0.000166897 17 6 0.000343130 -0.000454355 -0.002689874 18 1 -0.000145664 0.000109120 -0.000238464 19 1 0.000007223 -0.000131673 -0.000349287 ------------------------------------------------------------------- Cartesian Forces: Max 0.005957702 RMS 0.001495600 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 = 0.000000028 at pt 25 Maximum DWI gradient std dev = 0.004558021 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 = 0.26548 NET REACTION COORDINATE UP TO THIS POINT = 5.57301 # 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 -2.852941 0.150881 -0.685351 2 6 0 -1.940124 1.180942 -0.451751 3 6 0 -0.758974 0.911735 0.248236 4 6 0 -0.515577 -0.377828 0.765849 5 6 0 -1.464765 -1.392138 0.575663 6 6 0 -2.612566 -1.130937 -0.174253 7 1 0 -3.747387 0.340245 -1.275968 8 1 0 -2.127649 2.178255 -0.846335 9 1 0 -1.285500 -2.389682 0.971717 10 1 0 -3.322487 -1.933434 -0.372301 11 16 0 1.988738 -0.287533 -0.088538 12 8 0 1.530299 1.313593 -0.334149 13 8 0 1.680154 -1.263725 -1.123897 14 6 0 0.832775 -0.656376 1.318079 15 1 0 1.093375 -0.019807 2.178960 16 1 0 0.963659 -1.699291 1.648345 17 6 0 0.370245 1.891079 0.301402 18 1 0 0.659271 2.166817 1.333177 19 1 0 0.194093 2.812597 -0.286245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396004 0.000000 3 C 2.415611 1.399132 0.000000 4 C 2.801568 2.437549 1.410722 0.000000 5 C 2.428600 2.811101 2.431703 1.402125 0.000000 6 C 1.400735 2.423627 2.790485 2.418331 1.395724 7 H 1.088449 2.156920 3.403000 3.889632 3.411752 8 H 2.159215 1.088804 2.162274 3.425123 3.899897 9 H 3.414265 3.899250 3.420527 2.163960 1.088159 10 H 2.159362 3.408310 3.879645 3.405002 2.154708 11 S 4.897985 4.210024 3.016883 2.647589 3.686191 12 O 4.548410 3.474948 2.396129 2.873414 4.137529 13 O 4.768898 4.419796 3.544675 3.029387 3.577082 14 C 4.271990 3.767891 2.477337 1.483442 2.524127 15 H 4.879223 4.191009 2.833136 2.171126 3.316313 16 H 4.841045 4.597620 3.427131 2.170992 2.672496 17 C 3.793534 2.531668 1.495687 2.479582 3.771206 18 H 4.524830 3.303752 2.182601 2.859606 4.213254 19 H 4.065517 2.691575 2.192552 3.433561 4.601575 6 7 8 9 10 6 C 0.000000 7 H 2.160086 0.000000 8 H 3.411391 2.487251 0.000000 9 H 2.158423 4.308767 4.988043 0.000000 10 H 1.089593 2.483298 4.307938 2.482712 0.000000 11 S 4.678747 5.891284 4.857881 4.032842 5.567641 12 O 4.812964 5.448706 3.793489 4.832004 5.839021 13 O 4.398511 5.661629 5.140392 3.801905 5.102923 14 C 3.784526 5.357258 4.635076 2.758878 4.664168 15 H 4.528379 5.958115 4.935471 3.568304 5.447085 16 H 4.053921 5.908069 5.551124 2.448098 4.744353 17 C 4.272703 4.674193 2.763919 4.638505 5.358829 18 H 4.883896 5.437153 3.537983 4.967340 5.964487 19 H 4.841625 4.756821 2.471149 5.552961 5.907499 11 12 13 14 15 11 S 0.000000 12 O 1.683477 0.000000 13 O 1.456072 2.699764 0.000000 14 C 1.857651 2.664052 2.655215 0.000000 15 H 2.452529 2.878294 3.577780 1.101930 0.000000 16 H 2.461831 3.650868 2.896275 1.101762 1.766082 17 C 2.741883 1.443309 3.701368 2.781562 2.774820 18 H 3.132505 2.065589 4.341433 2.828559 2.384348 19 H 3.587568 2.008669 4.418873 3.874989 3.861147 16 17 18 19 16 H 0.000000 17 C 3.880355 0.000000 18 H 3.890858 1.106403 0.000000 19 H 4.969105 1.107047 1.804425 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8162893 0.8555748 0.7063883 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3674346853 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2_IRC.chk" B after Tr= -0.000506 -0.000202 -0.000064 Rot= 1.000000 0.000072 -0.000074 0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.715390033157E-01 A.U. after 16 cycles NFock= 15 Conv=0.53D-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=1.29D-02 Max=8.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.75D-03 Max=6.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=8.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.93D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.00D-07 Max=1.51D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.61D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.09D-09 Max=5.75D-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 -0.001632809 0.000251879 0.001763514 2 6 -0.000070050 -0.000638442 -0.000620444 3 6 0.000758199 -0.001172830 -0.002321684 4 6 0.000251434 -0.001097636 -0.001800706 5 6 -0.000513618 -0.000555015 -0.000599279 6 6 -0.001768326 0.000174270 0.001601485 7 1 -0.000207591 0.000082538 0.000326439 8 1 0.000012189 -0.000058527 -0.000072530 9 1 -0.000044436 -0.000054025 -0.000070240 10 1 -0.000225633 0.000078287 0.000284645 11 16 0.003062629 0.000213185 0.004903717 12 8 0.002599859 0.000362798 0.000546497 13 8 -0.001849268 0.004443088 -0.000635246 14 6 -0.000308440 -0.001179180 -0.000273860 15 1 -0.000189411 -0.000205241 0.000059810 16 1 -0.000045316 -0.000125292 -0.000115012 17 6 0.000297582 -0.000482127 -0.002426111 18 1 -0.000147714 0.000099946 -0.000224164 19 1 0.000020720 -0.000137676 -0.000326830 ------------------------------------------------------------------- Cartesian Forces: Max 0.004903717 RMS 0.001309669 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 = 0.000000027 at pt 25 Maximum DWI gradient std dev = 0.005025756 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 = 0.26554 NET REACTION COORDINATE UP TO THIS POINT = 5.83855 # 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 -2.860833 0.151925 -0.677000 2 6 0 -1.940506 1.178019 -0.454891 3 6 0 -0.755552 0.906274 0.237394 4 6 0 -0.514641 -0.382745 0.757650 5 6 0 -1.467262 -1.394699 0.573124 6 6 0 -2.621069 -1.130068 -0.166610 7 1 0 -3.760546 0.344800 -1.258417 8 1 0 -2.126915 2.174957 -0.851036 9 1 0 -1.288018 -2.392703 0.968024 10 1 0 -3.336165 -1.929892 -0.356570 11 16 0 1.994094 -0.287224 -0.080184 12 8 0 1.539827 1.314728 -0.331399 13 8 0 1.674495 -1.248423 -1.126792 14 6 0 0.831143 -0.661529 1.316668 15 1 0 1.083533 -0.029128 2.183043 16 1 0 0.961051 -1.706087 1.642857 17 6 0 0.371447 1.888717 0.290016 18 1 0 0.650835 2.173118 1.322289 19 1 0 0.195017 2.805515 -0.305283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396139 0.000000 3 C 2.416064 1.399006 0.000000 4 C 2.801554 2.437074 1.410770 0.000000 5 C 2.428353 2.810632 2.431814 1.401994 0.000000 6 C 1.400532 2.423539 2.791068 2.418633 1.395890 7 H 1.088453 2.156955 3.403335 3.889697 3.411679 8 H 2.159070 1.088836 2.162145 3.424782 3.899464 9 H 3.413939 3.898780 3.420613 2.163863 1.088158 10 H 2.159300 3.408320 3.880231 3.405311 2.154892 11 S 4.911146 4.215261 3.014275 2.646667 3.692465 12 O 4.564796 3.485206 2.399818 2.878937 4.147498 13 O 4.767860 4.405373 3.522621 3.015434 3.575157 14 C 4.274003 3.768872 2.477991 1.483697 2.524491 15 H 4.875515 4.190550 2.835977 2.170473 3.311068 16 H 4.841564 4.597570 3.427315 2.170828 2.671702 17 C 3.794628 2.530831 1.496025 2.482614 3.773833 18 H 4.518206 3.296003 2.181700 2.865237 4.216265 19 H 4.064226 2.689160 2.192076 3.434886 4.601800 6 7 8 9 10 6 C 0.000000 7 H 2.160020 0.000000 8 H 3.411132 2.486803 0.000000 9 H 2.158395 4.308637 4.987609 0.000000 10 H 1.089571 2.483476 4.307734 2.482669 0.000000 11 S 4.692291 5.907925 4.862023 4.037827 5.584479 12 O 4.828793 5.467548 3.801975 4.840481 5.856918 13 O 4.403161 5.665277 5.123114 3.804486 5.115110 14 C 3.786477 5.359792 4.636237 2.758507 4.666360 15 H 4.522943 5.953870 4.936659 3.561883 5.440245 16 H 4.054325 5.909061 5.551355 2.446457 4.744877 17 C 4.275129 4.674900 2.761475 4.641560 5.361551 18 H 4.881927 5.427989 3.526930 4.973065 5.962333 19 H 4.841320 4.755004 2.467147 5.553573 5.907280 11 12 13 14 15 11 S 0.000000 12 O 1.683959 0.000000 13 O 1.456515 2.687105 0.000000 14 C 1.855736 2.669073 2.650695 0.000000 15 H 2.453147 2.887312 3.576440 1.101924 0.000000 16 H 2.459517 3.654859 2.896449 1.101988 1.766067 17 C 2.739480 1.442475 3.680616 2.787309 2.787247 18 H 3.134415 2.064418 4.330452 2.840381 2.403750 19 H 3.585022 2.007895 4.392966 3.880177 3.875104 16 17 18 19 16 H 0.000000 17 C 3.885927 0.000000 18 H 3.904770 1.106584 0.000000 19 H 4.973591 1.107261 1.804629 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8247301 0.8534651 0.7048858 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3667168472 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2_IRC.chk" B after Tr= -0.000522 -0.000173 -0.000075 Rot= 1.000000 0.000101 -0.000075 0.000036 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721701841283E-01 A.U. after 16 cycles NFock= 15 Conv=0.43D-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=1.29D-02 Max=8.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.69D-03 Max=6.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.76D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.90D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.84D-08 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.57D-08 Max=2.63D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.81D-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 -0.001529826 0.000224647 0.001620878 2 6 -0.000118065 -0.000615807 -0.000647962 3 6 0.000598053 -0.001032092 -0.002100203 4 6 0.000127773 -0.000928128 -0.001540448 5 6 -0.000540156 -0.000456097 -0.000466020 6 6 -0.001647544 0.000163905 0.001519688 7 1 -0.000186885 0.000073252 0.000301858 8 1 0.000010033 -0.000061041 -0.000084532 9 1 -0.000044378 -0.000044492 -0.000057234 10 1 -0.000202822 0.000071864 0.000265677 11 16 0.002675655 0.000013683 0.004032869 12 8 0.002485816 0.000297022 0.000950605 13 8 -0.001200315 0.003949175 -0.000779591 14 6 -0.000331342 -0.000914630 -0.000270778 15 1 -0.000162626 -0.000147846 0.000035388 16 1 -0.000041970 -0.000093873 -0.000080364 17 6 0.000231962 -0.000455161 -0.002182940 18 1 -0.000152309 0.000095034 -0.000213006 19 1 0.000028943 -0.000139416 -0.000303884 ------------------------------------------------------------------- Cartesian Forces: Max 0.004032869 RMS 0.001150830 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 = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.005780435 at pt 72 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 = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 6.10412 # 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 -2.869042 0.152930 -0.668471 2 6 0 -1.941150 1.174934 -0.458481 3 6 0 -0.752513 0.900900 0.226375 4 6 0 -0.514133 -0.387386 0.749704 5 6 0 -1.470168 -1.397035 0.571042 6 6 0 -2.629905 -1.129133 -0.158464 7 1 0 -3.773989 0.349265 -1.240532 8 1 0 -2.126279 2.171274 -0.856818 9 1 0 -1.290888 -2.395429 0.964936 10 1 0 -3.350091 -1.926294 -0.340078 11 16 0 1.999314 -0.287241 -0.072485 12 8 0 1.549947 1.315793 -0.326835 13 8 0 1.670606 -1.233302 -1.130492 14 6 0 0.829266 -0.666101 1.315042 15 1 0 1.074037 -0.036722 2.185853 16 1 0 0.958310 -1.711806 1.638438 17 6 0 0.372379 1.886298 0.278541 18 1 0 0.641116 2.180078 1.311231 19 1 0 0.196329 2.797832 -0.325273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396271 0.000000 3 C 2.416589 1.398921 0.000000 4 C 2.801564 2.436582 1.410807 0.000000 5 C 2.428092 2.810119 2.431939 1.401897 0.000000 6 C 1.400350 2.423452 2.791726 2.418977 1.396044 7 H 1.088453 2.156996 3.403739 3.889776 3.411591 8 H 2.158908 1.088870 2.162034 3.424422 3.898986 9 H 3.413608 3.898262 3.420687 2.163772 1.088156 10 H 2.159264 3.408335 3.880889 3.405660 2.155078 11 S 4.924413 4.220689 3.012234 2.646401 3.699064 12 O 4.582187 3.496417 2.404060 2.884472 4.157730 13 O 4.769015 4.392719 3.502487 3.003963 3.575820 14 C 4.275818 3.769615 2.478449 1.483917 2.524916 15 H 4.871448 4.189507 2.838129 2.169740 3.306214 16 H 4.842282 4.597522 3.427400 2.170720 2.671314 17 C 3.795815 2.530150 1.496367 2.485465 3.776350 18 H 4.511071 3.287901 2.180691 2.870850 4.219140 19 H 4.063224 2.687072 2.191567 3.435977 4.601902 6 7 8 9 10 6 C 0.000000 7 H 2.159968 0.000000 8 H 3.410869 2.486343 0.000000 9 H 2.158355 4.308506 4.987127 0.000000 10 H 1.089549 2.483682 4.307528 2.482632 0.000000 11 S 4.705937 5.924568 4.866210 4.043034 5.601271 12 O 4.845325 5.487560 3.811479 4.848936 5.875515 13 O 4.410225 5.671000 5.107090 3.809436 5.129560 14 C 3.788335 5.362078 4.637124 2.758297 4.668461 15 H 4.517562 5.949157 4.937117 3.556263 5.433573 16 H 4.055077 5.910257 5.551514 2.445370 4.745824 17 C 4.277559 4.675727 2.759265 4.644436 5.364264 18 H 4.879596 5.418167 3.515536 4.978737 5.959769 19 H 4.841123 4.753589 2.463660 5.553954 5.907171 11 12 13 14 15 11 S 0.000000 12 O 1.684145 0.000000 13 O 1.456866 2.675501 0.000000 14 C 1.854125 2.672647 2.647680 0.000000 15 H 2.453363 2.892990 3.575730 1.101972 0.000000 16 H 2.457709 3.657689 2.898846 1.102151 1.766058 17 C 2.737593 1.441743 3.660966 2.792458 2.797887 18 H 3.137999 2.063062 4.321229 2.852393 2.422104 19 H 3.582225 2.007168 4.367140 3.884594 3.887264 16 17 18 19 16 H 0.000000 17 C 3.890886 0.000000 18 H 3.918474 1.106786 0.000000 19 H 4.977309 1.107464 1.804882 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8331217 0.8510425 0.7032068 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3487134032 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2_IRC.chk" B after Tr= -0.000540 -0.000146 -0.000082 Rot= 1.000000 0.000128 -0.000075 0.000034 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) = -0.727335516393E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-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=1.29D-02 Max=7.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=5.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.92D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.87D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.69D-08 Max=1.46D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.53D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.98D-09 Max=5.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001401790 0.000198395 0.001467015 2 6 -0.000156988 -0.000578778 -0.000651686 3 6 0.000471549 -0.000904321 -0.001907238 4 6 0.000047717 -0.000784652 -0.001345373 5 6 -0.000553852 -0.000360516 -0.000326356 6 6 -0.001519994 0.000161494 0.001448500 7 1 -0.000164919 0.000063795 0.000273792 8 1 0.000005907 -0.000060730 -0.000088912 9 1 -0.000045677 -0.000034187 -0.000039304 10 1 -0.000181575 0.000067626 0.000249930 11 16 0.002316102 -0.000131132 0.003296524 12 8 0.002316699 0.000269286 0.001272300 13 8 -0.000665389 0.003466432 -0.000859773 14 6 -0.000332122 -0.000738700 -0.000297318 15 1 -0.000138737 -0.000109614 0.000016350 16 1 -0.000039779 -0.000073140 -0.000059981 17 6 0.000164449 -0.000403528 -0.001962463 18 1 -0.000156134 0.000091592 -0.000205110 19 1 0.000034533 -0.000139322 -0.000280897 ------------------------------------------------------------------- Cartesian Forces: Max 0.003466432 RMS 0.001015269 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 = 0.000000021 at pt 24 Maximum DWI gradient std dev = 0.006843698 at pt 72 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 = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 6.36970 # 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 -2.877393 0.153883 -0.659923 2 6 0 -1.942050 1.171754 -0.462453 3 6 0 -0.749831 0.895650 0.215214 4 6 0 -0.513956 -0.391743 0.741922 5 6 0 -1.473476 -1.399082 0.569561 6 6 0 -2.638977 -1.128094 -0.149800 7 1 0 -3.787418 0.353546 -1.222696 8 1 0 -2.125851 2.167319 -0.863424 9 1 0 -1.294220 -2.397718 0.962845 10 1 0 -3.364194 -1.922582 -0.322772 11 16 0 2.004354 -0.287531 -0.065469 12 8 0 1.560427 1.316872 -0.320485 13 8 0 1.668484 -1.218586 -1.134852 14 6 0 0.827222 -0.670327 1.313048 15 1 0 1.064985 -0.043166 2.187513 16 1 0 0.955397 -1.716846 1.634555 17 6 0 0.372976 1.883941 0.267031 18 1 0 0.630096 2.187797 1.299996 19 1 0 0.197943 2.789656 -0.346115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396396 0.000000 3 C 2.417147 1.398876 0.000000 4 C 2.801555 2.436082 1.410829 0.000000 5 C 2.427820 2.809593 2.432081 1.401827 0.000000 6 C 1.400189 2.423377 2.792426 2.419317 1.396176 7 H 1.088451 2.157038 3.404173 3.889824 3.411482 8 H 2.158739 1.088903 2.161951 3.424053 3.898494 9 H 3.413279 3.897729 3.420758 2.163690 1.088154 10 H 2.159248 3.408360 3.881591 3.406009 2.155254 11 S 4.937578 4.226254 3.010687 2.646626 3.705957 12 O 4.600218 3.508356 2.408671 2.889834 4.168112 13 O 4.772235 4.381986 3.484382 2.994828 3.579038 14 C 4.277394 3.770217 2.478834 1.484100 2.525286 15 H 4.867141 4.188152 2.839877 2.168938 3.301524 16 H 4.842988 4.597462 3.427458 2.170643 2.671070 17 C 3.797004 2.529566 1.496697 2.488154 3.778776 18 H 4.503395 3.279407 2.179586 2.876513 4.221878 19 H 4.062446 2.685277 2.191034 3.436848 4.601916 6 7 8 9 10 6 C 0.000000 7 H 2.159925 0.000000 8 H 3.410616 2.485891 0.000000 9 H 2.158309 4.308373 4.986625 0.000000 10 H 1.089527 2.483896 4.307329 2.482610 0.000000 11 S 4.719554 5.940941 4.870484 4.048570 5.617909 12 O 4.862303 5.508306 3.821870 4.857379 5.894570 13 O 4.419586 5.678572 5.092642 3.816845 5.146157 14 C 3.789988 5.364066 4.637877 2.758086 4.670333 15 H 4.512143 5.944133 4.937196 3.550996 5.426910 16 H 4.055870 5.911404 5.551642 2.444496 4.746822 17 C 4.279949 4.676566 2.757239 4.647183 5.366929 18 H 4.876872 5.407669 3.503720 4.984337 5.956756 19 H 4.841014 4.752487 2.460677 5.554168 5.907161 11 12 13 14 15 11 S 0.000000 12 O 1.684106 0.000000 13 O 1.457139 2.665224 0.000000 14 C 1.852696 2.674880 2.645850 0.000000 15 H 2.453173 2.895725 3.575462 1.102067 0.000000 16 H 2.456285 3.659466 2.902821 1.102270 1.766062 17 C 2.736282 1.441104 3.642704 2.797280 2.807289 18 H 3.143299 2.061549 4.313952 2.864944 2.440085 19 H 3.579241 2.006518 4.341728 3.888483 3.898194 16 17 18 19 16 H 0.000000 17 C 3.895511 0.000000 18 H 3.932428 1.107004 0.000000 19 H 4.980498 1.107657 1.805180 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8413498 0.8483754 0.7013725 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3144966341 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2_IRC.chk" B after Tr= -0.000556 -0.000124 -0.000089 Rot= 1.000000 0.000151 -0.000076 0.000032 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) = -0.732386238843E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-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=1.29D-02 Max=7.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=5.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.40D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.79D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.85D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=1.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.49D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.95D-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 -0.001264907 0.000174485 0.001309836 2 6 -0.000183930 -0.000536812 -0.000640365 3 6 0.000371243 -0.000791204 -0.001729591 4 6 -0.000006323 -0.000664276 -0.001186769 5 6 -0.000559774 -0.000272341 -0.000193909 6 6 -0.001395193 0.000163701 0.001380442 7 1 -0.000143604 0.000055003 0.000244049 8 1 0.000001822 -0.000058895 -0.000089070 9 1 -0.000047369 -0.000024300 -0.000020626 10 1 -0.000162086 0.000064946 0.000235725 11 16 0.002003364 -0.000214187 0.002674951 12 8 0.002116343 0.000259597 0.001508485 13 8 -0.000240131 0.003014176 -0.000887975 14 6 -0.000320132 -0.000627207 -0.000334861 15 1 -0.000117640 -0.000086109 0.000002400 16 1 -0.000038002 -0.000060250 -0.000050318 17 6 0.000105127 -0.000345692 -0.001764522 18 1 -0.000157453 0.000088015 -0.000199950 19 1 0.000038645 -0.000138650 -0.000257931 ------------------------------------------------------------------- Cartesian Forces: Max 0.003014176 RMS 0.000900097 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 = 0.000000017 at pt 15 Maximum DWI gradient std dev = 0.008196649 at pt 72 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 = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 6.63530 # 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 -2.885743 0.154784 -0.651499 2 6 0 -1.943172 1.168518 -0.466749 3 6 0 -0.747480 0.890541 0.203987 4 6 0 -0.514052 -0.395825 0.734290 5 6 0 -1.477185 -1.400797 0.568770 6 6 0 -2.648218 -1.126915 -0.140642 7 1 0 -3.800594 0.357597 -1.205241 8 1 0 -2.125641 2.163166 -0.870680 9 1 0 -1.298091 -2.399491 0.961977 10 1 0 -3.378414 -1.918705 -0.304675 11 16 0 2.009209 -0.288006 -0.059143 12 8 0 1.571056 1.318013 -0.312469 13 8 0 1.668054 -1.204434 -1.139714 14 6 0 0.825071 -0.674418 1.310591 15 1 0 1.056451 -0.049017 2.188190 16 1 0 0.952312 -1.721570 1.630709 17 6 0 0.373219 1.881703 0.255532 18 1 0 0.617875 2.196284 1.288558 19 1 0 0.199804 2.781055 -0.367687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396507 0.000000 3 C 2.417719 1.398870 0.000000 4 C 2.801518 2.435579 1.410832 0.000000 5 C 2.427535 2.809061 2.432235 1.401782 0.000000 6 C 1.400052 2.423314 2.793152 2.419641 1.396279 7 H 1.088446 2.157077 3.404623 3.889831 3.411348 8 H 2.158563 1.088935 2.161900 3.423679 3.897992 9 H 3.412956 3.897189 3.420824 2.163617 1.088153 10 H 2.159251 3.408392 3.882320 3.406344 2.155413 11 S 4.950505 4.231893 3.009576 2.647264 3.713155 12 O 4.618561 3.520788 2.413518 2.894930 4.178550 13 O 4.777332 4.373184 3.468323 2.987863 3.584690 14 C 4.278728 3.770745 2.479231 1.484246 2.525531 15 H 4.862742 4.186745 2.841478 2.168082 3.296838 16 H 4.843536 4.597365 3.427528 2.170574 2.670779 17 C 3.798130 2.529029 1.497005 2.490701 3.781126 18 H 4.495207 3.270530 2.178406 2.882273 4.224496 19 H 4.061828 2.683734 2.190479 3.437514 4.601861 6 7 8 9 10 6 C 0.000000 7 H 2.159888 0.000000 8 H 3.410377 2.485453 0.000000 9 H 2.158254 4.308235 4.986112 0.000000 10 H 1.089506 2.484110 4.307142 2.482601 0.000000 11 S 4.733079 5.956858 4.874815 4.054539 5.634354 12 O 4.879495 5.529382 3.832943 4.865805 5.913853 13 O 4.431068 5.687737 5.079885 3.826655 5.164718 14 C 3.791381 5.365747 4.638591 2.757758 4.671897 15 H 4.506650 5.938989 4.937221 3.545729 5.420160 16 H 4.056490 5.912331 5.551749 2.443582 4.747606 17 C 4.282267 4.677336 2.755336 4.649835 5.369514 18 H 4.873769 5.396543 3.491459 4.989863 5.953306 19 H 4.840971 4.751613 2.458146 5.554255 5.907229 11 12 13 14 15 11 S 0.000000 12 O 1.683879 0.000000 13 O 1.457347 2.656404 0.000000 14 C 1.851396 2.675929 2.644907 0.000000 15 H 2.452626 2.896012 3.575471 1.102199 0.000000 16 H 2.455145 3.660307 2.907742 1.102358 1.766087 17 C 2.735529 1.440550 3.625955 2.801976 2.815964 18 H 3.150207 2.059903 4.308627 2.878254 2.458265 19 H 3.576070 2.005959 4.316932 3.892025 3.908408 16 17 18 19 16 H 0.000000 17 C 3.900004 0.000000 18 H 3.946960 1.107231 0.000000 19 H 4.983320 1.107839 1.805515 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8493392 0.8455194 0.6994068 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2654105196 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2_IRC.chk" B after Tr= -0.000569 -0.000109 -0.000098 Rot= 1.000000 0.000171 -0.000076 0.000031 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) = -0.736933905867E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-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=1.29D-02 Max=7.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=5.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.36D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.81D-06 Max=7.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.46D-08 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.46D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.89D-09 Max=6.01D-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 -0.001128893 0.000154200 0.001156266 2 6 -0.000197778 -0.000494841 -0.000619582 3 6 0.000292445 -0.000693768 -0.001561812 4 6 -0.000044252 -0.000565680 -0.001049964 5 6 -0.000560095 -0.000194683 -0.000076055 6 6 -0.001277493 0.000168836 0.001311197 7 1 -0.000123960 0.000047384 0.000214301 8 1 -0.000001171 -0.000056337 -0.000086979 9 1 -0.000048999 -0.000015421 -0.000003501 10 1 -0.000144415 0.000063346 0.000222002 11 16 0.001740069 -0.000244611 0.002157690 12 8 0.001900038 0.000256728 0.001661024 13 8 0.000085893 0.002606011 -0.000878216 14 6 -0.000300449 -0.000559543 -0.000372305 15 1 -0.000099226 -0.000072902 -0.000007182 16 1 -0.000036051 -0.000052807 -0.000047668 17 6 0.000058215 -0.000291604 -0.001587580 18 1 -0.000155607 0.000083510 -0.000196615 19 1 0.000041729 -0.000137817 -0.000235021 ------------------------------------------------------------------- Cartesian Forces: Max 0.002606011 RMS 0.000802279 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 = 0.000000017 at pt 75 Maximum DWI gradient std dev = 0.009810251 at pt 72 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 = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 6.90092 # 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 -2.893988 0.155645 -0.643315 2 6 0 -1.944457 1.165251 -0.471319 3 6 0 -0.745428 0.885570 0.192790 4 6 0 -0.514378 -0.399661 0.726826 5 6 0 -1.481291 -1.402163 0.568711 6 6 0 -2.657576 -1.125566 -0.131038 7 1 0 -3.813342 0.361416 -1.188429 8 1 0 -2.125593 2.158863 -0.878467 9 1 0 -1.302550 -2.400720 0.962428 10 1 0 -3.392704 -1.914613 -0.285869 11 16 0 2.013891 -0.288574 -0.053486 12 8 0 1.581639 1.319234 -0.302986 13 8 0 1.669186 -1.190921 -1.144939 14 6 0 0.822868 -0.678543 1.307626 15 1 0 1.048475 -0.054747 2.188066 16 1 0 0.949086 -1.726273 1.626495 17 6 0 0.373121 1.879597 0.244080 18 1 0 0.604634 2.205481 1.276881 19 1 0 0.201868 2.772066 -0.389842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396601 0.000000 3 C 2.418299 1.398904 0.000000 4 C 2.801462 2.435082 1.410814 0.000000 5 C 2.427238 2.808523 2.432393 1.401760 0.000000 6 C 1.399936 2.423257 2.793894 2.419952 1.396353 7 H 1.088441 2.157112 3.405085 3.889807 3.411190 8 H 2.158381 1.088966 2.161880 3.423306 3.897481 9 H 3.412636 3.896642 3.420881 2.163553 1.088153 10 H 2.159272 3.408427 3.883067 3.406668 2.155553 11 S 4.963114 4.237535 3.008838 2.648277 3.720686 12 O 4.636917 3.533468 2.418491 2.899724 4.188961 13 O 4.784080 4.366202 3.454228 2.982876 3.592593 14 C 4.279843 3.771247 2.479690 1.484362 2.525622 15 H 4.858395 4.185495 2.843134 2.167187 3.292045 16 H 4.843849 4.597208 3.427625 2.170492 2.670335 17 C 3.799142 2.528489 1.497288 2.493133 3.783408 18 H 4.486572 3.261310 2.177173 2.888167 4.227018 19 H 4.061309 2.682388 2.189908 3.437995 4.601743 6 7 8 9 10 6 C 0.000000 7 H 2.159858 0.000000 8 H 3.410152 2.485033 0.000000 9 H 2.158189 4.308092 4.985588 0.000000 10 H 1.089486 2.484322 4.306965 2.482597 0.000000 11 S 4.746491 5.972204 4.879126 4.061037 5.650599 12 O 4.896689 5.550428 3.844442 4.874205 5.933140 13 O 4.444450 5.698224 5.068769 3.838727 5.185023 14 C 3.792502 5.367145 4.639321 2.757255 4.673129 15 H 4.501080 5.933901 4.937450 3.540211 5.413273 16 H 4.056820 5.912949 5.551826 2.442484 4.748026 17 C 4.284489 4.677973 2.753485 4.652419 5.371993 18 H 4.870331 5.384871 3.478769 4.995329 5.949459 19 H 4.840965 4.750883 2.455982 5.554244 5.907345 11 12 13 14 15 11 S 0.000000 12 O 1.683490 0.000000 13 O 1.457504 2.649043 0.000000 14 C 1.850200 2.675989 2.644591 0.000000 15 H 2.451787 2.894379 3.575625 1.102359 0.000000 16 H 2.454206 3.660346 2.913072 1.102427 1.766137 17 C 2.735258 1.440071 3.610712 2.806685 2.824335 18 H 3.158511 2.058143 4.305117 2.892433 2.477072 19 H 3.572686 2.005501 4.292839 3.895349 3.918319 16 17 18 19 16 H 0.000000 17 C 3.904498 0.000000 18 H 3.962268 1.107463 0.000000 19 H 4.985881 1.108010 1.805880 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8570497 0.8425216 0.6973359 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2031621174 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2_IRC.chk" B after Tr= -0.000578 -0.000101 -0.000110 Rot= 1.000000 0.000186 -0.000076 0.000031 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) = -0.741043920190E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-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=1.29D-02 Max=7.63D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.53D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=5.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.82D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.37D-08 Max=1.40D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.43D-08 Max=2.79D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.84D-09 Max=6.07D-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 -0.000998997 0.000138172 0.001011372 2 6 -0.000199686 -0.000454997 -0.000592743 3 6 0.000231506 -0.000611754 -0.001402631 4 6 -0.000071296 -0.000486744 -0.000928027 5 6 -0.000555408 -0.000129100 0.000023506 6 6 -0.001168020 0.000175567 0.001239085 7 1 -0.000106389 0.000041101 0.000185851 8 1 -0.000002772 -0.000053514 -0.000083668 9 1 -0.000050278 -0.000007793 0.000010978 10 1 -0.000128472 0.000062475 0.000208265 11 16 0.001520741 -0.000237485 0.001735544 12 8 0.001678479 0.000254158 0.001736825 13 8 0.000326439 0.002249319 -0.000843500 14 6 -0.000276504 -0.000519621 -0.000402787 15 1 -0.000083400 -0.000066318 -0.000013269 16 1 -0.000033706 -0.000048838 -0.000048918 17 6 0.000024439 -0.000245692 -0.001429453 18 1 -0.000150637 0.000077833 -0.000194108 19 1 0.000043962 -0.000136769 -0.000212320 ------------------------------------------------------------------- Cartesian Forces: Max 0.002249319 RMS 0.000718629 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 = 0.000000023 at pt 74 Maximum DWI gradient std dev = 0.011645762 at pt 72 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 = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 7.16656 # 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 -2.902049 0.156486 -0.635450 2 6 0 -1.945838 1.161962 -0.476118 3 6 0 -0.743634 0.880714 0.181709 4 6 0 -0.514905 -0.403296 0.719562 5 6 0 -1.485786 -1.403185 0.569386 6 6 0 -2.667014 -1.124022 -0.121048 7 1 0 -3.825545 0.365030 -1.172438 8 1 0 -2.125616 2.154440 -0.886702 9 1 0 -1.307623 -2.401412 0.964204 10 1 0 -3.407029 -1.910260 -0.266457 11 16 0 2.018422 -0.289156 -0.048443 12 8 0 1.592009 1.320529 -0.292287 13 8 0 1.671721 -1.178050 -1.150409 14 6 0 0.820652 -0.682833 1.304155 15 1 0 1.041064 -0.060722 2.187321 16 1 0 0.945768 -1.731180 1.621633 17 6 0 0.372721 1.877606 0.232699 18 1 0 0.590590 2.215284 1.264929 19 1 0 0.204103 2.762715 -0.412432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396677 0.000000 3 C 2.418886 1.398976 0.000000 4 C 2.801405 2.434596 1.410775 0.000000 5 C 2.426933 2.807972 2.432546 1.401764 0.000000 6 C 1.399841 2.423199 2.794642 2.420257 1.396399 7 H 1.088435 2.157141 3.405557 3.889772 3.411012 8 H 2.158193 1.088996 2.161888 3.422936 3.896957 9 H 3.412320 3.896085 3.420925 2.163496 1.088154 10 H 2.159306 3.408458 3.883821 3.406986 2.155674 11 S 4.975360 4.243113 3.008408 2.649643 3.728572 12 O 4.655030 3.546166 2.423496 2.904220 4.199276 13 O 4.792238 4.360856 3.441945 2.979659 3.602532 14 C 4.280774 3.771751 2.480232 1.484453 2.525559 15 H 4.854211 4.184550 2.844983 2.166268 3.287081 16 H 4.843903 4.596979 3.427746 2.170385 2.669693 17 C 3.800007 2.527901 1.497545 2.495483 3.785631 18 H 4.477567 3.251799 2.175912 2.894219 4.229472 19 H 4.060830 2.681177 2.189323 3.438315 4.601567 6 7 8 9 10 6 C 0.000000 7 H 2.159836 0.000000 8 H 3.409935 2.484631 0.000000 9 H 2.158110 4.307943 4.985053 0.000000 10 H 1.089466 2.484533 4.306799 2.482592 0.000000 11 S 4.759788 5.986925 4.883328 4.068126 5.666660 12 O 4.913698 5.571133 3.856095 4.882568 5.952230 13 O 4.459498 5.709774 5.059131 3.852881 5.206842 14 C 3.793371 5.368302 4.640094 2.756561 4.674043 15 H 4.495445 5.929008 4.938059 3.534286 5.406233 16 H 4.056817 5.913235 5.551863 2.441145 4.748030 17 C 4.286596 4.678433 2.751615 4.654960 5.374347 18 H 4.866609 5.372749 3.465688 5.000752 5.945268 19 H 4.840965 4.750217 2.454083 5.554156 5.907477 11 12 13 14 15 11 S 0.000000 12 O 1.682966 0.000000 13 O 1.457623 2.643033 0.000000 14 C 1.849096 2.675271 2.644701 0.000000 15 H 2.450725 2.891340 3.575835 1.102537 0.000000 16 H 2.453400 3.659732 2.918420 1.102487 1.766215 17 C 2.735367 1.439655 3.596863 2.811496 2.832728 18 H 3.167944 2.056294 4.303186 2.907499 2.496785 19 H 3.569056 2.005148 4.269443 3.898539 3.928233 16 17 18 19 16 H 0.000000 17 C 3.909074 0.000000 18 H 3.978438 1.107696 0.000000 19 H 4.988244 1.108171 1.806264 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8644706 0.8394215 0.6951876 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1297341379 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2_IRC.chk" B after Tr= -0.000581 -0.000099 -0.000124 Rot= 1.000000 0.000198 -0.000075 0.000032 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) = -0.744768213565E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-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=1.29D-02 Max=7.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=5.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.99D-04 Max=7.39D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=5.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=7.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.80D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.29D-08 Max=1.39D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.40D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.80D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000877974 0.000126030 0.000878350 2 6 -0.000192117 -0.000417912 -0.000561779 3 6 0.000184983 -0.000543332 -0.001252527 4 6 -0.000090435 -0.000424549 -0.000817781 5 6 -0.000545391 -0.000075627 0.000103640 6 6 -0.001066349 0.000182777 0.001163831 7 1 -0.000090915 0.000036063 0.000159579 8 1 -0.000003140 -0.000050644 -0.000079641 9 1 -0.000050992 -0.000001442 0.000022420 10 1 -0.000114058 0.000062025 0.000194365 11 16 0.001337123 -0.000208040 0.001397666 12 8 0.001459912 0.000248416 0.001746772 13 8 0.000496220 0.001945548 -0.000794035 14 6 -0.000250833 -0.000495647 -0.000422823 15 1 -0.000070011 -0.000063629 -0.000016751 16 1 -0.000031009 -0.000046792 -0.000051803 17 6 0.000002532 -0.000209015 -0.001287800 18 1 -0.000142989 0.000071072 -0.000191604 19 1 0.000045442 -0.000135302 -0.000190077 ------------------------------------------------------------------- Cartesian Forces: Max 0.001945548 RMS 0.000646115 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 = 0.000000028 at pt 73 Maximum DWI gradient std dev = 0.013655728 at pt 72 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 7.43223 # 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 -2.909876 0.157332 -0.627950 2 6 0 -1.947252 1.158659 -0.481108 3 6 0 -0.742057 0.875943 0.170818 4 6 0 -0.515606 -0.406783 0.712529 5 6 0 -1.490654 -1.403881 0.570767 6 6 0 -2.676501 -1.122263 -0.110735 7 1 0 -3.837137 0.368485 -1.157365 8 1 0 -2.125614 2.149917 -0.895322 9 1 0 -1.313309 -2.401600 0.967243 10 1 0 -3.421364 -1.905607 -0.246550 11 16 0 2.022826 -0.289690 -0.043934 12 8 0 1.602027 1.321878 -0.280637 13 8 0 1.675492 -1.165760 -1.156041 14 6 0 0.818452 -0.687379 1.300207 15 1 0 1.034193 -0.067201 2.186121 16 1 0 0.942405 -1.736445 1.615951 17 6 0 0.372067 1.875698 0.221396 18 1 0 0.575969 2.225572 1.252664 19 1 0 0.206485 2.753013 -0.435323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396733 0.000000 3 C 2.419477 1.399082 0.000000 4 C 2.801363 2.434129 1.410715 0.000000 5 C 2.426623 2.807407 2.432685 1.401791 0.000000 6 C 1.399763 2.423135 2.795384 2.420567 1.396420 7 H 1.088429 2.157165 3.406039 3.889744 3.410821 8 H 2.157996 1.089026 2.161918 3.422575 3.896417 9 H 3.412008 3.895517 3.420952 2.163447 1.088158 10 H 2.159352 3.408482 3.884572 3.407306 2.155778 11 S 4.987229 4.248571 3.008222 2.651337 3.736820 12 O 4.672693 3.558681 2.428457 2.908439 4.209433 13 O 4.801568 4.356918 3.431276 2.978005 3.614284 14 C 4.281560 3.772275 2.480864 1.484524 2.525357 15 H 4.850267 4.184000 2.847110 2.165333 3.281910 16 H 4.843712 4.596673 3.427885 2.170246 2.668854 17 C 3.800700 2.527231 1.497778 2.497778 3.787800 18 H 4.468270 3.242054 2.174645 2.900444 4.231884 19 H 4.060341 2.680045 2.188727 3.438501 4.601333 6 7 8 9 10 6 C 0.000000 7 H 2.159823 0.000000 8 H 3.409723 2.484245 0.000000 9 H 2.158017 4.307788 4.984505 0.000000 10 H 1.089446 2.484742 4.306639 2.482579 0.000000 11 S 4.772978 6.001007 4.887341 4.075836 5.682556 12 O 4.930365 5.591253 3.867660 4.890877 5.970953 13 O 4.475981 5.722149 5.050752 3.868924 5.229961 14 C 3.794019 5.369266 4.640918 2.755690 4.674674 15 H 4.489761 5.924405 4.939158 3.527867 5.399038 16 H 4.056495 5.913208 5.551850 2.439569 4.747632 17 C 4.288572 4.678682 2.749667 4.657473 5.376556 18 H 4.862655 5.360271 3.452263 5.006152 5.940787 19 H 4.840943 4.749547 2.452348 5.554007 5.907593 11 12 13 14 15 11 S 0.000000 12 O 1.682336 0.000000 13 O 1.457711 2.638195 0.000000 14 C 1.848077 2.673980 2.645094 0.000000 15 H 2.449498 2.887364 3.576051 1.102728 0.000000 16 H 2.452678 3.658618 2.923532 1.102542 1.766322 17 C 2.735747 1.439290 3.584232 2.816461 2.841374 18 H 3.178224 2.054379 4.302551 2.923412 2.517562 19 H 3.565153 2.004897 4.246669 3.901648 3.938359 16 17 18 19 16 H 0.000000 17 C 3.913776 0.000000 18 H 3.995476 1.107927 0.000000 19 H 4.990444 1.108322 1.806658 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8716130 0.8362522 0.6929882 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0472047996 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2_IRC.chk" B after Tr= -0.000580 -0.000102 -0.000139 Rot= 1.000000 0.000207 -0.000074 0.000034 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748147189485E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-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=1.29D-02 Max=7.54D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.47D-03 Max=5.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.96D-04 Max=7.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=5.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.76D-06 Max=7.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.85D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.22D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.38D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.76D-09 Max=6.17D-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 -0.000767042 0.000117009 0.000758782 2 6 -0.000178283 -0.000383539 -0.000527834 3 6 0.000149688 -0.000485985 -0.001112250 4 6 -0.000103478 -0.000375485 -0.000717755 5 6 -0.000529821 -0.000033305 0.000164782 6 6 -0.000971343 0.000189269 0.001085942 7 1 -0.000077394 0.000032050 0.000135973 8 1 -0.000002645 -0.000047823 -0.000075127 9 1 -0.000050985 0.000003715 0.000030855 10 1 -0.000100912 0.000061724 0.000180312 11 16 0.001181127 -0.000168770 0.001131559 12 8 0.001250786 0.000238309 0.001704066 13 8 0.000609129 0.001691260 -0.000736925 14 6 -0.000225211 -0.000479419 -0.000431493 15 1 -0.000058819 -0.000062958 -0.000018432 16 1 -0.000028123 -0.000045541 -0.000054882 17 6 -0.000009636 -0.000180753 -0.001160426 18 1 -0.000133308 0.000063498 -0.000188576 19 1 0.000046271 -0.000133254 -0.000168570 ------------------------------------------------------------------- Cartesian Forces: Max 0.001704066 RMS 0.000582160 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 = 0.000000033 at pt 73 Maximum DWI gradient std dev = 0.015803977 at pt 72 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 7.69792 # 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 -2.917440 0.158203 -0.620831 2 6 0 -1.948645 1.155343 -0.486252 3 6 0 -0.740659 0.871228 0.160165 4 6 0 -0.516461 -0.410168 0.705745 5 6 0 -1.495865 -1.404278 0.572806 6 6 0 -2.686014 -1.120274 -0.100157 7 1 0 -3.848095 0.371828 -1.143241 8 1 0 -2.125508 2.145305 -0.904269 9 1 0 -1.319584 -2.401330 0.971446 10 1 0 -3.435686 -1.900622 -0.226254 11 16 0 2.027124 -0.290139 -0.039872 12 8 0 1.611596 1.323254 -0.268290 13 8 0 1.680340 -1.153956 -1.161780 14 6 0 0.816288 -0.692237 1.295830 15 1 0 1.027819 -0.074355 2.184604 16 1 0 0.939037 -1.742163 1.609371 17 6 0 0.371212 1.873832 0.210169 18 1 0 0.560975 2.236226 1.240054 19 1 0 0.209001 2.742964 -0.458407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396769 0.000000 3 C 2.420069 1.399216 0.000000 4 C 2.801348 2.433687 1.410637 0.000000 5 C 2.426312 2.806826 2.432804 1.401842 0.000000 6 C 1.399701 2.423059 2.796114 2.420886 1.396421 7 H 1.088424 2.157184 3.406527 3.889737 3.410624 8 H 2.157793 1.089056 2.161967 3.422225 3.895862 9 H 3.411700 3.894936 3.420959 2.163406 1.088164 10 H 2.159405 3.408492 3.885311 3.407631 2.155866 11 S 4.998724 4.253870 3.008224 2.653333 3.745415 12 O 4.689754 3.570856 2.433311 2.912409 4.219383 13 O 4.811857 4.354162 3.422009 2.977718 3.627634 14 C 4.282238 3.772826 2.481580 1.484581 2.525038 15 H 4.846609 4.183893 2.849560 2.164392 3.276518 16 H 4.843306 4.596290 3.428030 2.170075 2.667843 17 C 3.801207 2.526453 1.497990 2.500044 3.789920 18 H 4.458749 3.232125 2.173392 2.906847 4.234275 19 H 4.059804 2.678946 2.188123 3.438574 4.601042 6 7 8 9 10 6 C 0.000000 7 H 2.159820 0.000000 8 H 3.409512 2.483876 0.000000 9 H 2.157908 4.307629 4.983945 0.000000 10 H 1.089427 2.484950 4.306484 2.482555 0.000000 11 S 4.786066 6.014468 4.891107 4.084158 5.698306 12 O 4.946569 5.610613 3.878940 4.899111 5.989173 13 O 4.493687 5.735151 5.043403 3.886662 5.254183 14 C 3.794484 5.370081 4.641793 2.754664 4.675063 15 H 4.484042 5.920149 4.940799 3.520918 5.391694 16 H 4.055888 5.912907 5.551778 2.437790 4.746876 17 C 4.290408 4.678706 2.747595 4.659973 5.378610 18 H 4.858518 5.347521 3.438543 5.011544 5.936065 19 H 4.840874 4.748823 2.450698 5.553811 5.907667 11 12 13 14 15 11 S 0.000000 12 O 1.681629 0.000000 13 O 1.457778 2.634316 0.000000 14 C 1.847134 2.672300 2.645678 0.000000 15 H 2.448156 2.882845 3.576256 1.102925 0.000000 16 H 2.452001 3.657148 2.928275 1.102597 1.766454 17 C 2.736300 1.438961 3.572612 2.821606 2.850432 18 H 3.189094 2.052418 4.302919 2.940100 2.539469 19 H 3.560963 2.004743 4.224400 3.904709 3.948830 16 17 18 19 16 H 0.000000 17 C 3.918624 0.000000 18 H 4.013341 1.108153 0.000000 19 H 4.992497 1.108466 1.807052 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8785013 0.8330401 0.6907609 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9575624688 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2_IRC.chk" B after Tr= -0.000576 -0.000108 -0.000155 Rot= 1.000000 0.000212 -0.000073 0.000036 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.751212265286E-01 A.U. after 14 cycles NFock= 13 Conv=0.90D-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=1.29D-02 Max=7.49D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=5.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.92D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.92D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.74D-06 Max=7.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.16D-08 Max=1.36D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.35D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.72D-09 Max=6.21D-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 -0.000666605 0.000110081 0.000653063 2 6 -0.000161214 -0.000351511 -0.000491546 3 6 0.000122762 -0.000436995 -0.000982404 4 6 -0.000111696 -0.000336097 -0.000627176 5 6 -0.000508644 -0.000000651 0.000208370 6 6 -0.000881877 0.000194045 0.001006144 7 1 -0.000065626 0.000028805 0.000115208 8 1 -0.000001696 -0.000045077 -0.000070231 9 1 -0.000050172 0.000007807 0.000036530 10 1 -0.000088789 0.000061332 0.000166176 11 16 0.001046051 -0.000128453 0.000924044 12 8 0.001055863 0.000224150 0.001622522 13 8 0.000677239 0.001479873 -0.000676529 14 6 -0.000200727 -0.000465539 -0.000429553 15 1 -0.000049534 -0.000063085 -0.000018970 16 1 -0.000025229 -0.000044329 -0.000057353 17 6 -0.000014379 -0.000159216 -0.001045451 18 1 -0.000122290 0.000055443 -0.000184813 19 1 0.000046564 -0.000130584 -0.000148034 ------------------------------------------------------------------- Cartesian Forces: Max 0.001622522 RMS 0.000524774 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 = 0.000000037 at pt 73 Maximum DWI gradient std dev = 0.018080410 at pt 72 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 7.96363 # 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 -2.924732 0.159119 -0.614086 2 6 0 -1.949981 1.152018 -0.491513 3 6 0 -0.739406 0.866541 0.149784 4 6 0 -0.517450 -0.413492 0.699223 5 6 0 -1.501387 -1.404406 0.575442 6 6 0 -2.695529 -1.118051 -0.089368 7 1 0 -3.858431 0.375103 -1.130046 8 1 0 -2.125244 2.140618 -0.913490 9 1 0 -1.326405 -2.400648 0.976690 10 1 0 -3.449972 -1.895291 -0.205666 11 16 0 2.031332 -0.290483 -0.036167 12 8 0 1.620648 1.324627 -0.255464 13 8 0 1.686119 -1.142528 -1.167586 14 6 0 0.814166 -0.697438 1.291077 15 1 0 1.021888 -0.082280 2.182885 16 1 0 0.935690 -1.748385 1.601875 17 6 0 0.370205 1.871973 0.199000 18 1 0 0.545782 2.247146 1.227063 19 1 0 0.211643 2.732569 -0.481610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396787 0.000000 3 C 2.420659 1.399374 0.000000 4 C 2.801369 2.433273 1.410543 0.000000 5 C 2.426005 2.806231 2.432899 1.401914 0.000000 6 C 1.399652 2.422968 2.796822 2.421219 1.396405 7 H 1.088419 2.157198 3.407020 3.889762 3.410424 8 H 2.157582 1.089087 2.162029 3.421888 3.895293 9 H 3.411396 3.894342 3.420945 2.163373 1.088171 10 H 2.159463 3.408485 3.886029 3.407966 2.155941 11 S 5.009861 4.258991 3.008368 2.655602 3.754330 12 O 4.706113 3.582584 2.438017 2.916154 4.229082 13 O 4.822924 4.352383 3.413941 2.978622 3.642378 14 C 4.282838 3.773410 2.482372 1.484628 2.524623 15 H 4.843256 4.184244 2.852353 2.163450 3.270903 16 H 4.842718 4.595835 3.428170 2.169870 2.666689 17 C 3.801524 2.525551 1.498183 2.502300 3.791994 18 H 4.449063 3.222056 2.172167 2.913430 4.236667 19 H 4.059192 2.677846 2.187513 3.438553 4.600695 6 7 8 9 10 6 C 0.000000 7 H 2.159828 0.000000 8 H 3.409299 2.483520 0.000000 9 H 2.157785 4.307468 4.983374 0.000000 10 H 1.089409 2.485156 4.306329 2.482516 0.000000 11 S 4.799054 6.027345 4.894597 4.093052 5.713916 12 O 4.962223 5.629103 3.889801 4.907240 6.006792 13 O 4.512426 5.748621 5.036874 3.905904 5.279334 14 C 3.794800 5.370786 4.642716 2.753509 4.675250 15 H 4.478297 5.916267 4.943000 3.513434 5.384210 16 H 4.055043 5.912375 5.551641 2.435853 4.745821 17 C 4.292100 4.678498 2.745373 4.662465 5.380500 18 H 4.854239 5.334566 3.424572 5.016948 5.931151 19 H 4.840741 4.748012 2.449075 5.553571 5.907678 11 12 13 14 15 11 S 0.000000 12 O 1.680873 0.000000 13 O 1.457828 2.631181 0.000000 14 C 1.846261 2.670384 2.646400 0.000000 15 H 2.446736 2.878098 3.576449 1.103127 0.000000 16 H 2.451344 3.655445 2.932596 1.102656 1.766609 17 C 2.736944 1.438657 3.561798 2.826943 2.859998 18 H 3.200339 2.050430 4.304022 2.957483 2.562518 19 H 3.556478 2.004679 4.202502 3.907737 3.959723 16 17 18 19 16 H 0.000000 17 C 3.923623 0.000000 18 H 4.031969 1.108375 0.000000 19 H 4.994407 1.108602 1.807442 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8851664 0.8298064 0.6885244 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8625813987 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2_IRC.chk" B after Tr= -0.000569 -0.000117 -0.000171 Rot= 1.000000 0.000216 -0.000072 0.000038 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.753988398960E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-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=1.29D-02 Max=7.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.43D-03 Max=5.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.89D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.88D-05 Max=5.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.18D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.72D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.78D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.10D-08 Max=1.34D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.33D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.68D-09 Max=6.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000576502 0.000104475 0.000560756 2 6 -0.000143532 -0.000321440 -0.000453411 3 6 0.000101978 -0.000394058 -0.000863177 4 6 -0.000115949 -0.000303276 -0.000545584 5 6 -0.000482293 0.000023867 0.000236276 6 6 -0.000796937 0.000196224 0.000925321 7 1 -0.000055415 0.000026097 0.000097248 8 1 -0.000000647 -0.000042387 -0.000065000 9 1 -0.000048535 0.000010974 0.000039791 10 1 -0.000077497 0.000060658 0.000152053 11 16 0.000926830 -0.000092354 0.000762487 12 8 0.000878237 0.000207063 0.001515150 13 8 0.000710448 0.001303445 -0.000615210 14 6 -0.000177943 -0.000450675 -0.000418640 15 1 -0.000041848 -0.000063253 -0.000018863 16 1 -0.000022459 -0.000042708 -0.000058841 17 6 -0.000013818 -0.000142494 -0.000941365 18 1 -0.000110571 0.000047222 -0.000180365 19 1 0.000046454 -0.000127381 -0.000128627 ------------------------------------------------------------------- Cartesian Forces: Max 0.001515150 RMS 0.000472535 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 = 0.000000040 at pt 73 Maximum DWI gradient std dev = 0.020514179 at pt 72 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 8.22935 # 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 -2.931755 0.160093 -0.607692 2 6 0 -1.951241 1.148686 -0.496855 3 6 0 -0.738272 0.861865 0.139689 4 6 0 -0.518558 -0.416783 0.692961 5 6 0 -1.507176 -1.404293 0.578607 6 6 0 -2.705023 -1.115596 -0.078420 7 1 0 -3.868174 0.378345 -1.117723 8 1 0 -2.124801 2.135865 -0.922924 9 1 0 -1.333710 -2.399602 0.982841 10 1 0 -3.464193 -1.889611 -0.184879 11 16 0 2.035464 -0.290720 -0.032738 12 8 0 1.629152 1.325970 -0.242337 13 8 0 1.692699 -1.131375 -1.173435 14 6 0 0.812091 -0.702992 1.286001 15 1 0 1.016349 -0.091020 2.181047 16 1 0 0.932379 -1.755122 1.593485 17 6 0 0.369089 1.870089 0.187867 18 1 0 0.530525 2.258261 1.213652 19 1 0 0.214412 2.721819 -0.504896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396785 0.000000 3 C 2.421245 1.399553 0.000000 4 C 2.801429 2.432886 1.410434 0.000000 5 C 2.425703 2.805622 2.432967 1.402005 0.000000 6 C 1.399613 2.422859 2.797504 2.421569 1.396377 7 H 1.088415 2.157205 3.407515 3.889825 3.410227 8 H 2.157365 1.089119 2.162102 3.421565 3.894711 9 H 3.411097 3.893737 3.420908 2.163348 1.088180 10 H 2.159524 3.408460 3.886721 3.408313 2.156006 11 S 5.020664 4.263931 3.008620 2.658111 3.763520 12 O 4.721719 3.593804 2.442547 2.919696 4.238495 13 O 4.834618 4.351406 3.406893 2.980559 3.658324 14 C 4.283384 3.774029 2.483231 1.484668 2.524129 15 H 4.840211 4.185047 2.855491 2.162512 3.265069 16 H 4.841979 4.595311 3.428297 2.169634 2.665424 17 C 3.801654 2.524520 1.498362 2.504560 3.794025 18 H 4.439255 3.211877 2.170983 2.920197 4.239081 19 H 4.058495 2.676727 2.186899 3.438448 4.600287 6 7 8 9 10 6 C 0.000000 7 H 2.159845 0.000000 8 H 3.409082 2.483178 0.000000 9 H 2.157648 4.307304 4.982793 0.000000 10 H 1.089391 2.485361 4.306174 2.482463 0.000000 11 S 4.811935 6.039684 4.897810 4.102452 5.729382 12 O 4.977267 5.646671 3.900166 4.915231 6.023739 13 O 4.532027 5.762436 5.030996 3.926459 5.305252 14 C 3.794994 5.371412 4.643683 2.752245 4.675271 15 H 4.472533 5.912762 4.945753 3.505427 5.376596 16 H 4.054004 5.911653 5.551436 2.433803 4.744524 17 C 4.293645 4.678062 2.742987 4.664951 5.382224 18 H 4.849858 5.321461 3.410380 5.022383 5.926086 19 H 4.840531 4.747098 2.447449 5.553287 5.907608 11 12 13 14 15 11 S 0.000000 12 O 1.680091 0.000000 13 O 1.457868 2.628598 0.000000 14 C 1.845449 2.668351 2.647226 0.000000 15 H 2.445264 2.873356 3.576638 1.103330 0.000000 16 H 2.450688 3.653610 2.936494 1.102720 1.766781 17 C 2.737621 1.438367 3.551602 2.832472 2.870132 18 H 3.211796 2.048427 4.305632 2.975489 2.586696 19 H 3.551697 2.004700 4.180835 3.910737 3.971077 16 17 18 19 16 H 0.000000 17 C 3.928767 0.000000 18 H 4.051296 1.108591 0.000000 19 H 4.996166 1.108733 1.807822 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8916397 0.8265682 0.6862932 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7637722952 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2_IRC.chk" B after Tr= -0.000560 -0.000127 -0.000186 Rot= 1.000000 0.000219 -0.000070 0.000041 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.756496160768E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-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=1.29D-02 Max=7.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.44D-03 Max=5.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.85D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.84D-05 Max=5.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.88D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.04D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.31D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.64D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000496366 0.000099285 0.000481016 2 6 -0.000126773 -0.000292863 -0.000413765 3 6 0.000085449 -0.000355173 -0.000754617 4 6 -0.000116993 -0.000274949 -0.000472547 5 6 -0.000451124 0.000041759 0.000250661 6 6 -0.000716039 0.000195474 0.000844170 7 1 -0.000046581 0.000023749 0.000081923 8 1 0.000000251 -0.000039721 -0.000059481 9 1 -0.000046119 0.000013336 0.000041013 10 1 -0.000066909 0.000059560 0.000138048 11 16 0.000819872 -0.000062948 0.000635775 12 8 0.000719401 0.000188471 0.001393191 13 8 0.000716570 0.001154077 -0.000554148 14 6 -0.000157026 -0.000432990 -0.000400664 15 1 -0.000035473 -0.000063019 -0.000018463 16 1 -0.000019887 -0.000040462 -0.000059235 17 6 -0.000009648 -0.000128839 -0.000847004 18 1 -0.000098682 0.000039089 -0.000175459 19 1 0.000046078 -0.000123834 -0.000110417 ------------------------------------------------------------------- Cartesian Forces: Max 0.001393191 RMS 0.000424467 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 = 0.000000043 at pt 73 Maximum DWI gradient std dev = 0.023172861 at pt 72 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 8.49509 # 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 -2.938523 0.161133 -0.601613 2 6 0 -1.952423 1.145354 -0.502237 3 6 0 -0.737238 0.857190 0.129884 4 6 0 -0.519766 -0.420057 0.686952 5 6 0 -1.513186 -1.403965 0.582227 6 6 0 -2.714471 -1.112919 -0.067359 7 1 0 -3.877375 0.381582 -1.106190 8 1 0 -2.124182 2.131062 -0.932502 9 1 0 -1.341422 -2.398235 0.989760 10 1 0 -3.478314 -1.883596 -0.163981 11 16 0 2.039526 -0.290855 -0.029518 12 8 0 1.637100 1.327260 -0.229037 13 8 0 1.699963 -1.120409 -1.179304 14 6 0 0.810062 -0.708891 1.280650 15 1 0 1.011151 -0.100577 2.179150 16 1 0 0.929108 -1.762362 1.584250 17 6 0 0.367901 1.868160 0.176734 18 1 0 0.515297 2.269533 1.199776 19 1 0 0.217319 2.710696 -0.528269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396767 0.000000 3 C 2.421825 1.399747 0.000000 4 C 2.801529 2.432527 1.410311 0.000000 5 C 2.425406 2.805000 2.433009 1.402115 0.000000 6 C 1.399584 2.422733 2.798158 2.421936 1.396337 7 H 1.088411 2.157208 3.408011 3.889925 3.410032 8 H 2.157142 1.089151 2.162182 3.421256 3.894116 9 H 3.410801 3.893122 3.420850 2.163330 1.088190 10 H 2.159586 3.408415 3.887385 3.408671 2.156061 11 S 5.031159 4.268702 3.008959 2.660826 3.772931 12 O 4.736558 3.604497 2.446890 2.923050 4.247592 13 O 4.846816 4.351095 3.400708 2.983387 3.675285 14 C 4.283894 3.774684 2.484152 1.484704 2.523570 15 H 4.837464 4.186282 2.858964 2.161581 3.259028 16 H 4.841115 4.594721 3.428402 2.169369 2.664075 17 C 3.801605 2.523361 1.498528 2.506832 3.796013 18 H 4.429360 3.201605 2.169846 2.927156 4.241545 19 H 4.057707 2.675585 2.186282 3.438266 4.599814 6 7 8 9 10 6 C 0.000000 7 H 2.159872 0.000000 8 H 3.408860 2.482848 0.000000 9 H 2.157499 4.307139 4.982202 0.000000 10 H 1.089373 2.485565 4.306016 2.482394 0.000000 11 S 4.824698 6.051538 4.900769 4.112272 5.744690 12 O 4.991671 5.663314 3.910013 4.923044 6.039974 13 O 4.552330 5.776506 5.025641 3.948126 5.331781 14 C 3.795090 5.371983 4.644693 2.750887 4.675154 15 H 4.466756 5.909621 4.949031 3.496924 5.368866 16 H 4.052809 5.910773 5.551160 2.431677 4.743034 17 C 4.295047 4.677411 2.740438 4.667431 5.383783 18 H 4.845413 5.308240 3.395974 5.027879 5.920916 19 H 4.840234 4.746081 2.445814 5.552950 5.907446 11 12 13 14 15 11 S 0.000000 12 O 1.679301 0.000000 13 O 1.457899 2.626413 0.000000 14 C 1.844688 2.666281 2.648139 0.000000 15 H 2.443763 2.868780 3.576833 1.103534 0.000000 16 H 2.450022 3.651716 2.939991 1.102790 1.766966 17 C 2.738287 1.438085 3.541860 2.838191 2.880862 18 H 3.223357 2.046418 4.307571 2.994068 2.611985 19 H 3.546619 2.004797 4.159261 3.913708 3.982906 16 17 18 19 16 H 0.000000 17 C 3.934049 0.000000 18 H 4.071270 1.108802 0.000000 19 H 4.997762 1.108861 1.808191 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8979508 0.8233399 0.6840774 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6623901559 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2_IRC.chk" B after Tr= -0.000549 -0.000137 -0.000202 Rot= 1.000000 0.000220 -0.000069 0.000043 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758753220077E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-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=1.29D-02 Max=8.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=6.01D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.82D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.80D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.00D-08 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.29D-08 Max=2.78D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=6.27D-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 -0.000425476 0.000094253 0.000412658 2 6 -0.000112117 -0.000265528 -0.000373109 3 6 0.000072056 -0.000319127 -0.000656322 4 6 -0.000115272 -0.000249356 -0.000407644 5 6 -0.000416085 0.000054176 0.000253540 6 6 -0.000638727 0.000191462 0.000763595 7 1 -0.000038957 0.000021639 0.000068996 8 1 0.000000850 -0.000037040 -0.000053731 9 1 -0.000043013 0.000014990 0.000040557 10 1 -0.000056958 0.000057956 0.000124268 11 16 0.000722718 -0.000040820 0.000534799 12 8 0.000579505 0.000169694 0.001265614 13 8 0.000701684 0.001024918 -0.000493931 14 6 -0.000137936 -0.000411697 -0.000377452 15 1 -0.000030161 -0.000062155 -0.000017995 16 1 -0.000017546 -0.000037531 -0.000058564 17 6 -0.000003126 -0.000116844 -0.000761470 18 1 -0.000087013 0.000031207 -0.000170433 19 1 0.000045574 -0.000120198 -0.000093377 ------------------------------------------------------------------- Cartesian Forces: Max 0.001265614 RMS 0.000379924 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 = 0.000000046 at pt 72 Maximum DWI gradient std dev = 0.026178350 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 8.76083 # 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 -2.945055 0.162245 -0.595805 2 6 0 -1.953537 1.142031 -0.507617 3 6 0 -0.736288 0.852514 0.120363 4 6 0 -0.521058 -0.423323 0.681179 5 6 0 -1.519363 -1.403449 0.586224 6 6 0 -2.723847 -1.110038 -0.056234 7 1 0 -3.886089 0.384831 -1.095346 8 1 0 -2.123417 2.126228 -0.942149 9 1 0 -1.349453 -2.396589 0.997304 10 1 0 -3.492292 -1.877272 -0.143058 11 16 0 2.043525 -0.290902 -0.026451 12 8 0 1.644502 1.328480 -0.215647 13 8 0 1.707804 -1.109566 -1.185169 14 6 0 0.808078 -0.715115 1.275064 15 1 0 1.006252 -0.110922 2.177235 16 1 0 0.925877 -1.770073 1.574231 17 6 0 0.366668 1.866171 0.165556 18 1 0 0.500160 2.280965 1.185374 19 1 0 0.220378 2.699170 -0.551773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396734 0.000000 3 C 2.422399 1.399955 0.000000 4 C 2.801667 2.432194 1.410177 0.000000 5 C 2.425116 2.804366 2.433024 1.402240 0.000000 6 C 1.399562 2.422589 2.798783 2.422320 1.396289 7 H 1.088407 2.157205 3.408507 3.890063 3.409841 8 H 2.156913 1.089183 2.162268 3.420959 3.893511 9 H 3.410509 3.892497 3.420770 2.163319 1.088201 10 H 2.159648 3.408352 3.888017 3.409042 2.156109 11 S 5.041372 4.273327 3.009371 2.663712 3.782499 12 O 4.750648 3.614678 2.451043 2.926220 4.256346 13 O 4.859419 4.351344 3.395256 2.986974 3.693076 14 C 4.284381 3.775376 2.485129 1.484737 2.522953 15 H 4.834997 4.187920 2.862758 2.160660 3.252795 16 H 4.840147 4.594069 3.428482 2.169077 2.662662 17 C 3.801387 2.522081 1.498685 2.509125 3.797959 18 H 4.419398 3.191241 2.168761 2.934326 4.244097 19 H 4.056833 2.674423 2.185661 3.438002 4.599263 6 7 8 9 10 6 C 0.000000 7 H 2.159906 0.000000 8 H 3.408633 2.482528 0.000000 9 H 2.157339 4.306971 4.981603 0.000000 10 H 1.089355 2.485768 4.305854 2.482312 0.000000 11 S 4.837324 6.062959 4.903512 4.122413 5.759812 12 O 5.005422 5.679065 3.919365 4.930634 6.055474 13 O 4.573185 5.790763 5.020725 3.970697 5.358765 14 C 3.795104 5.372516 4.645743 2.749445 4.674919 15 H 4.460970 5.906823 4.952800 3.487959 5.361031 16 H 4.051486 5.909760 5.550813 2.429504 4.741391 17 C 4.296311 4.676557 2.737730 4.669903 5.385181 18 H 4.840941 5.294921 3.381339 5.033482 5.915686 19 H 4.839843 4.744966 2.444183 5.552546 5.907181 11 12 13 14 15 11 S 0.000000 12 O 1.678515 0.000000 13 O 1.457926 2.624510 0.000000 14 C 1.843970 2.664227 2.649122 0.000000 15 H 2.442245 2.864459 3.577042 1.103736 0.000000 16 H 2.449340 3.649811 2.943122 1.102866 1.767160 17 C 2.738919 1.437806 3.532438 2.844097 2.892199 18 H 3.234964 2.044408 4.309708 3.013196 2.638379 19 H 3.541237 2.004969 4.137645 3.916640 3.995210 16 17 18 19 16 H 0.000000 17 C 3.939460 0.000000 18 H 4.091864 1.109009 0.000000 19 H 4.999175 1.108986 1.808549 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9041257 0.8201339 0.6818839 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5594787852 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2_IRC.chk" B after Tr= -0.000538 -0.000148 -0.000219 Rot= 1.000000 0.000222 -0.000068 0.000046 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760775345228E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-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=1.29D-02 Max=8.42D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.48D-03 Max=6.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.79D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.75D-05 Max=5.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.64D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.90D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.95D-08 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.27D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=6.28D-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 -0.000363058 0.000089118 0.000354421 2 6 -0.000099906 -0.000239230 -0.000331941 3 6 0.000060963 -0.000285024 -0.000567798 4 6 -0.000111237 -0.000225540 -0.000350343 5 6 -0.000378044 0.000062108 0.000246948 6 6 -0.000564918 0.000184269 0.000684353 7 1 -0.000032388 0.000019696 0.000058198 8 1 0.000001092 -0.000034311 -0.000047830 9 1 -0.000039342 0.000016013 0.000038762 10 1 -0.000047626 0.000055808 0.000110826 11 16 0.000633736 -0.000025462 0.000452576 12 8 0.000457639 0.000151820 0.001138999 13 8 0.000670559 0.000910636 -0.000434975 14 6 -0.000120520 -0.000386730 -0.000350567 15 1 -0.000025708 -0.000060575 -0.000017586 16 1 -0.000015431 -0.000033961 -0.000056931 17 6 0.000004931 -0.000105501 -0.000684044 18 1 -0.000075822 0.000023634 -0.000165680 19 1 0.000045078 -0.000116768 -0.000077387 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138999 RMS 0.000338477 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 = 0.000000048 at pt 72 Maximum DWI gradient std dev = 0.029710596 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 9.02658 # 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 -2.951375 0.163432 -0.590217 2 6 0 -1.954604 1.138730 -0.512947 3 6 0 -0.735414 0.847842 0.111114 4 6 0 -0.522415 -0.426581 0.675622 5 6 0 -1.525652 -1.402769 0.590518 6 6 0 -2.733119 -1.106974 -0.045090 7 1 0 -3.894380 0.388109 -1.085077 8 1 0 -2.122552 2.121386 -0.951776 9 1 0 -1.357707 -2.394705 1.005325 10 1 0 -3.506078 -1.870679 -0.122195 11 16 0 2.047462 -0.290876 -0.023495 12 8 0 1.651385 1.329620 -0.202206 13 8 0 1.716118 -1.098801 -1.191008 14 6 0 0.806138 -0.721634 1.269281 15 1 0 1.001613 -0.122008 2.175324 16 1 0 0.922682 -1.778208 1.563499 17 6 0 0.365415 1.864117 0.154277 18 1 0 0.485142 2.292594 1.170361 19 1 0 0.223614 2.687194 -0.575492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396686 0.000000 3 C 2.422966 1.400175 0.000000 4 C 2.801840 2.431883 1.410032 0.000000 5 C 2.424831 2.803720 2.433013 1.402380 0.000000 6 C 1.399547 2.422429 2.799380 2.422720 1.396233 7 H 1.088404 2.157197 3.409002 3.890235 3.409653 8 H 2.156678 1.089216 2.162360 3.420672 3.892895 9 H 3.410219 3.891863 3.420668 2.163314 1.088213 10 H 2.159709 3.408269 3.888620 3.409424 2.156150 11 S 5.051330 4.277834 3.009850 2.666730 3.792158 12 O 4.764027 3.624383 2.455013 2.929203 4.264731 13 O 4.872338 4.352069 3.390421 2.991190 3.711510 14 C 4.284855 3.776107 2.486160 1.484770 2.522283 15 H 4.832785 4.189926 2.866851 2.159753 3.246388 16 H 4.839089 4.593357 3.428534 2.168762 2.661201 17 C 3.801013 2.520687 1.498834 2.511442 3.799867 18 H 4.409379 3.180769 2.167734 2.941743 4.246789 19 H 4.055878 2.673254 2.185035 3.437650 4.598620 6 7 8 9 10 6 C 0.000000 7 H 2.159948 0.000000 8 H 3.408399 2.482216 0.000000 9 H 2.157169 4.306802 4.980995 0.000000 10 H 1.089337 2.485969 4.305686 2.482217 0.000000 11 S 4.849787 6.073999 4.906091 4.132764 5.774714 12 O 5.018521 5.693981 3.928276 4.937951 6.070234 13 O 4.594442 5.805154 5.016196 3.993951 5.386046 14 C 3.795049 5.373025 4.646836 2.747920 4.674582 15 H 4.455179 5.904336 4.957013 3.478569 5.353104 16 H 4.050061 5.908636 5.550396 2.427304 4.739624 17 C 4.297446 4.675517 2.734871 4.672366 5.386427 18 H 4.836485 5.281504 3.366429 5.039256 5.910447 19 H 4.839350 4.743769 2.442585 5.552049 5.906800 11 12 13 14 15 11 S 0.000000 12 O 1.677743 0.000000 13 O 1.457950 2.622813 0.000000 14 C 1.843287 2.662209 2.650158 0.000000 15 H 2.440721 2.860432 3.577266 1.103937 0.000000 16 H 2.448640 3.647919 2.945920 1.102948 1.767359 17 C 2.739504 1.437528 3.523220 2.850190 2.904147 18 H 3.246606 2.042396 4.311952 3.032886 2.665894 19 H 3.535537 2.005213 4.115846 3.919519 4.007977 16 17 18 19 16 H 0.000000 17 C 3.944995 0.000000 18 H 4.113080 1.109213 0.000000 19 H 5.000379 1.109110 1.808897 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9101868 0.8169623 0.6797175 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4559321006 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2_IRC.chk" B after Tr= -0.000527 -0.000158 -0.000237 Rot= 1.000000 0.000223 -0.000067 0.000048 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762577096645E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-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=1.29D-02 Max=8.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=6.12D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.76D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.71D-05 Max=5.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.61D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.01D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.25D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=6.27D-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 -0.000308252 0.000083837 0.000304995 2 6 -0.000090089 -0.000213889 -0.000290848 3 6 0.000051680 -0.000252383 -0.000488396 4 6 -0.000105273 -0.000202932 -0.000300022 5 6 -0.000338036 0.000066337 0.000232833 6 6 -0.000494670 0.000174125 0.000607215 7 1 -0.000026727 0.000017880 0.000049247 8 1 0.000000991 -0.000031511 -0.000041881 9 1 -0.000035252 0.000016467 0.000035946 10 1 -0.000038925 0.000053119 0.000097832 11 16 0.000551887 -0.000015834 0.000384073 12 8 0.000352178 0.000135636 0.001017723 13 8 0.000627052 0.000807504 -0.000377750 14 6 -0.000104625 -0.000358501 -0.000321275 15 1 -0.000021953 -0.000058288 -0.000017292 16 1 -0.000013523 -0.000029867 -0.000054473 17 6 0.000014059 -0.000094177 -0.000614086 18 1 -0.000065243 0.000016330 -0.000161607 19 1 0.000044719 -0.000113851 -0.000062238 ------------------------------------------------------------------- Cartesian Forces: Max 0.001017723 RMS 0.000299861 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 = 0.000000058 at pt 39 Maximum DWI gradient std dev = 0.034042832 at pt 95 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 9.29234 # 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 -2.957509 0.164694 -0.584795 2 6 0 -1.955648 1.135465 -0.518175 3 6 0 -0.734607 0.843182 0.102123 4 6 0 -0.523818 -0.429825 0.670254 5 6 0 -1.531993 -1.401949 0.595023 6 6 0 -2.742254 -1.103756 -0.033974 7 1 0 -3.902313 0.391425 -1.075261 8 1 0 -2.121644 2.116566 -0.961288 9 1 0 -1.366081 -2.392626 1.013674 10 1 0 -3.519619 -1.863864 -0.101479 11 16 0 2.051336 -0.290795 -0.020618 12 8 0 1.657784 1.330671 -0.188718 13 8 0 1.724802 -1.088085 -1.196794 14 6 0 0.804242 -0.728416 1.263332 15 1 0 0.997202 -0.133769 2.173429 16 1 0 0.919520 -1.786713 1.552131 17 6 0 0.364162 1.861999 0.142826 18 1 0 0.470251 2.304494 1.154629 19 1 0 0.227062 2.674698 -0.599550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396624 0.000000 3 C 2.423529 1.400407 0.000000 4 C 2.802044 2.431591 1.409877 0.000000 5 C 2.424548 2.803064 2.432979 1.402534 0.000000 6 C 1.399537 2.422254 2.799953 2.423134 1.396169 7 H 1.088402 2.157184 3.409497 3.890437 3.409465 8 H 2.156437 1.089249 2.162457 3.420393 3.892267 9 H 3.409931 3.891218 3.420546 2.163315 1.088226 10 H 2.159771 3.408169 3.889196 3.409818 2.156185 11 S 5.061057 4.282255 3.010390 2.669841 3.801833 12 O 4.776746 3.633667 2.458814 2.931990 4.272720 13 O 4.885492 4.353207 3.386100 2.995908 3.730394 14 C 4.285322 3.776879 2.487244 1.484803 2.521563 15 H 4.830799 4.192256 2.871220 2.158862 3.239826 16 H 4.837953 4.592590 3.428558 2.168427 2.659702 17 C 3.800497 2.519185 1.498979 2.513791 3.801742 18 H 4.399304 3.170156 2.166768 2.949456 4.249689 19 H 4.054853 2.672094 2.184401 3.437192 4.597862 6 7 8 9 10 6 C 0.000000 7 H 2.159996 0.000000 8 H 3.408159 2.481911 0.000000 9 H 2.156990 4.306630 4.980378 0.000000 10 H 1.089319 2.486169 4.305512 2.482112 0.000000 11 S 4.862057 6.084705 4.908565 4.143211 5.789355 12 O 5.030976 5.708136 3.936822 4.944941 6.084255 13 O 4.615949 5.819634 5.012025 4.017655 5.413455 14 C 3.794933 5.373520 4.647974 2.746311 4.674155 15 H 4.449386 5.902123 4.961619 3.468799 5.345101 16 H 4.048549 5.907414 5.549914 2.425085 4.737756 17 C 4.298463 4.674305 2.731868 4.674821 5.387532 18 H 4.832094 5.267974 3.351170 5.045286 5.905258 19 H 4.838743 4.742507 2.441062 5.551430 5.906288 11 12 13 14 15 11 S 0.000000 12 O 1.676988 0.000000 13 O 1.457974 2.621276 0.000000 14 C 1.842630 2.660229 2.651229 0.000000 15 H 2.439201 2.856692 3.577503 1.104136 0.000000 16 H 2.447922 3.646048 2.948415 1.103035 1.767560 17 C 2.740035 1.437250 3.514103 2.856475 2.916707 18 H 3.258306 2.040379 4.314242 3.053180 2.694579 19 H 3.529489 2.005532 4.093711 3.922328 4.021197 16 17 18 19 16 H 0.000000 17 C 3.950653 0.000000 18 H 4.134951 1.109415 0.000000 19 H 5.001342 1.109234 1.809237 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9161528 0.8138369 0.6775820 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.3525591247 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2_IRC.chk" B after Tr= -0.000515 -0.000167 -0.000256 Rot= 1.000000 0.000224 -0.000066 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.764172368983E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-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=1.29D-02 Max=8.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=6.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.73D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.66D-05 Max=5.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.57D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.76D-07 Max=3.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.06D-08 Max=1.27D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.23D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.46D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000260200 0.000078451 0.000263079 2 6 -0.000082304 -0.000189526 -0.000250478 3 6 0.000043920 -0.000220976 -0.000417423 4 6 -0.000097765 -0.000181286 -0.000255983 5 6 -0.000297155 0.000067519 0.000213088 6 6 -0.000428198 0.000161425 0.000532946 7 1 -0.000021836 0.000016174 0.000041868 8 1 0.000000607 -0.000028636 -0.000035998 9 1 -0.000030907 0.000016406 0.000032407 10 1 -0.000030898 0.000049926 0.000085400 11 16 0.000476557 -0.000010746 0.000325858 12 8 0.000261098 0.000121682 0.000904336 13 8 0.000574433 0.000713233 -0.000322871 14 6 -0.000090118 -0.000327725 -0.000290580 15 1 -0.000018773 -0.000055369 -0.000017115 16 1 -0.000011796 -0.000025401 -0.000051335 17 6 0.000024037 -0.000082554 -0.000550965 18 1 -0.000055314 0.000009153 -0.000158601 19 1 0.000044612 -0.000111749 -0.000047634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000904336 RMS 0.000263945 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 = 0.000000073 at pt 39 Maximum DWI gradient std dev = 0.039505967 at pt 72 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 9.55810 # 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 -2.963478 0.166032 -0.579482 2 6 0 -1.956700 1.132255 -0.523248 3 6 0 -0.733861 0.838547 0.093373 4 6 0 -0.525244 -0.433048 0.665049 5 6 0 -1.538324 -1.401016 0.599657 6 6 0 -2.751217 -1.100416 -0.022934 7 1 0 -3.909948 0.394791 -1.065771 8 1 0 -2.120759 2.111803 -0.970580 9 1 0 -1.374468 -2.390396 1.022201 10 1 0 -3.532853 -1.856888 -0.081004 11 16 0 2.055146 -0.290676 -0.017794 12 8 0 1.663735 1.331628 -0.175159 13 8 0 1.733749 -1.077400 -1.202502 14 6 0 0.802390 -0.735421 1.257249 15 1 0 0.992988 -0.146132 2.171558 16 1 0 0.916384 -1.795529 1.540210 17 6 0 0.362929 1.859818 0.131121 18 1 0 0.455478 2.316768 1.138035 19 1 0 0.230767 2.661592 -0.624108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396550 0.000000 3 C 2.424088 1.400650 0.000000 4 C 2.802274 2.431314 1.409711 0.000000 5 C 2.424267 2.802395 2.432925 1.402701 0.000000 6 C 1.399533 2.422064 2.800505 2.423563 1.396098 7 H 1.088399 2.157166 3.409995 3.890665 3.409277 8 H 2.156190 1.089281 2.162559 3.420118 3.891628 9 H 3.409644 3.890563 3.420405 2.163320 1.088240 10 H 2.159832 3.408052 3.889747 3.410224 2.156215 11 S 5.070569 4.286622 3.010991 2.673006 3.811447 12 O 4.788862 3.642591 2.462460 2.934563 4.280288 13 O 4.898799 4.354696 3.382196 3.000998 3.749529 14 C 4.285786 3.777693 2.488383 1.484838 2.520791 15 H 4.829006 4.194868 2.875839 2.157990 3.233133 16 H 4.836750 4.591775 3.428557 2.168077 2.658171 17 C 3.799849 2.517583 1.499122 2.516180 3.803594 18 H 4.389168 3.159357 2.165868 2.957536 4.252883 19 H 4.053765 2.670965 2.183754 3.436608 4.596963 6 7 8 9 10 6 C 0.000000 7 H 2.160049 0.000000 8 H 3.407912 2.481610 0.000000 9 H 2.156802 4.306455 4.979751 0.000000 10 H 1.089301 2.486368 4.305330 2.481998 0.000000 11 S 4.874099 6.095119 4.910997 4.153633 5.803684 12 O 5.042799 5.721608 3.945094 4.951546 6.097543 13 O 4.637546 5.834155 5.008197 4.041568 5.440814 14 C 3.794761 5.374005 4.649162 2.744613 4.673643 15 H 4.443594 5.900143 4.966560 3.458698 5.337036 16 H 4.046962 5.906109 5.549373 2.422851 4.735801 17 C 4.299375 4.672936 2.728726 4.677274 5.388508 18 H 4.827825 5.254304 3.335456 5.051684 5.900190 19 H 4.838011 4.741200 2.439669 5.550649 5.905630 11 12 13 14 15 11 S 0.000000 12 O 1.676256 0.000000 13 O 1.458000 2.619876 0.000000 14 C 1.841990 2.658270 2.652310 0.000000 15 H 2.437690 2.853201 3.577746 1.104333 0.000000 16 H 2.447190 3.644192 2.950638 1.103127 1.767760 17 C 2.740511 1.436973 3.504990 2.862963 2.929879 18 H 3.270113 2.038349 4.316534 3.074153 2.724512 19 H 3.523048 2.005931 4.071064 3.925042 4.034854 16 17 18 19 16 H 0.000000 17 C 3.956438 0.000000 18 H 4.157543 1.109615 0.000000 19 H 5.002027 1.109360 1.809571 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9220390 0.8107706 0.6754808 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2501457110 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2_IRC.chk" B after Tr= -0.000502 -0.000175 -0.000278 Rot= 1.000000 0.000226 -0.000066 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765574872167E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-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=1.29D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.54D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.70D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.62D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.54D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.21D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.41D-09 Max=6.23D-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 -0.000218119 0.000072997 0.000227436 2 6 -0.000075980 -0.000166238 -0.000211517 3 6 0.000037499 -0.000190730 -0.000354223 4 6 -0.000089128 -0.000160603 -0.000217504 5 6 -0.000256496 0.000066248 0.000189577 6 6 -0.000365865 0.000146717 0.000462287 7 1 -0.000017593 0.000014574 0.000035794 8 1 0.000000027 -0.000025698 -0.000030309 9 1 -0.000026479 0.000015890 0.000028426 10 1 -0.000023605 0.000046287 0.000073644 11 16 0.000407422 -0.000009037 0.000275663 12 8 0.000182227 0.000110299 0.000800043 13 8 0.000515643 0.000626667 -0.000271052 14 6 -0.000076912 -0.000295300 -0.000259313 15 1 -0.000016069 -0.000051929 -0.000017030 16 1 -0.000010226 -0.000020733 -0.000047673 17 6 0.000034801 -0.000070546 -0.000494018 18 1 -0.000045999 0.000001886 -0.000157019 19 1 0.000044853 -0.000110749 -0.000033210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000800043 RMS 0.000230710 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 = 0.000000057 at pt 50 Maximum DWI gradient std dev = 0.046682259 at pt 95 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 9.82386 # 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 -2.969304 0.167447 -0.574222 2 6 0 -1.957788 1.129123 -0.528107 3 6 0 -0.733169 0.833952 0.084851 4 6 0 -0.526672 -0.436236 0.659982 5 6 0 -1.544581 -1.399995 0.604334 6 6 0 -2.759968 -1.096991 -0.012021 7 1 0 -3.917343 0.398214 -1.056486 8 1 0 -2.119962 2.107136 -0.979543 9 1 0 -1.382761 -2.388063 1.030754 10 1 0 -3.545715 -1.849818 -0.060865 11 16 0 2.058886 -0.290538 -0.015001 12 8 0 1.669277 1.332488 -0.161487 13 8 0 1.742849 -1.066734 -1.208104 14 6 0 0.800586 -0.742609 1.251064 15 1 0 0.988949 -0.159013 2.169712 16 1 0 0.913272 -1.804591 1.527826 17 6 0 0.361736 1.857578 0.119068 18 1 0 0.440810 2.329543 1.120408 19 1 0 0.234785 2.647758 -0.649349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396464 0.000000 3 C 2.424646 1.400905 0.000000 4 C 2.802525 2.431048 1.409536 0.000000 5 C 2.423985 2.801713 2.432852 1.402879 0.000000 6 C 1.399534 2.421863 2.801042 2.424004 1.396018 7 H 1.088397 2.157143 3.410495 3.890915 3.409087 8 H 2.155935 1.089314 2.162667 3.419847 3.890976 9 H 3.409355 3.889897 3.420246 2.163328 1.088255 10 H 2.159894 3.407919 3.890278 3.410639 2.156239 11 S 5.079880 4.290965 3.011648 2.676180 3.820922 12 O 4.800428 3.651215 2.465963 2.936901 4.287404 13 O 4.912168 4.356477 3.378610 3.006326 3.768712 14 C 4.286251 3.778552 2.489579 1.484875 2.519965 15 H 4.827372 4.197711 2.880680 2.157138 3.226333 16 H 4.835488 4.590917 3.428535 2.167715 2.656610 17 C 3.799081 2.515884 1.499266 2.518618 3.805431 18 H 4.378963 3.148315 2.165041 2.966066 4.256474 19 H 4.052625 2.669893 2.183089 3.435867 4.595886 6 7 8 9 10 6 C 0.000000 7 H 2.160107 0.000000 8 H 3.407658 2.481312 0.000000 9 H 2.156605 4.306277 4.979113 0.000000 10 H 1.089281 2.486567 4.305139 2.481877 0.000000 11 S 4.885870 6.105275 4.913446 4.163910 5.817647 12 O 5.054000 5.734476 3.953180 4.957708 6.110102 13 O 4.659065 5.848661 5.004698 4.065444 5.467933 14 C 3.794537 5.374487 4.650404 2.742819 4.673051 15 H 4.437808 5.898352 4.971777 3.448318 5.328929 16 H 4.045308 5.904732 5.548785 2.420596 4.733767 17 C 4.300197 4.671421 2.725445 4.679733 5.389372 18 H 4.823744 5.240458 3.319159 5.058583 5.895325 19 H 4.837135 4.739870 2.438470 5.549657 5.904802 11 12 13 14 15 11 S 0.000000 12 O 1.675550 0.000000 13 O 1.458031 2.618604 0.000000 14 C 1.841361 2.656304 2.653380 0.000000 15 H 2.436193 2.849896 3.577983 1.104527 0.000000 16 H 2.446447 3.642332 2.952616 1.103223 1.767957 17 C 2.740930 1.436696 3.495778 2.869665 2.943667 18 H 3.282096 2.036297 4.318793 3.095906 2.755795 19 H 3.516152 2.006418 4.047705 3.927631 4.048929 16 17 18 19 16 H 0.000000 17 C 3.962357 0.000000 18 H 4.180942 1.109814 0.000000 19 H 5.002384 1.109489 1.809902 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9278570 0.8077771 0.6734186 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1495099251 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2_IRC.chk" B after Tr= -0.000489 -0.000182 -0.000303 Rot= 1.000000 0.000229 -0.000066 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.766798578067E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-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=1.29D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.68D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.57D-05 Max=5.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=3.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.19D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.36D-09 Max=6.20D-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 -0.000181284 0.000067625 0.000196891 2 6 -0.000070600 -0.000144227 -0.000174738 3 6 0.000032368 -0.000161771 -0.000298159 4 6 -0.000079722 -0.000140896 -0.000183912 5 6 -0.000217272 0.000063055 0.000164062 6 6 -0.000308080 0.000130576 0.000396070 7 1 -0.000013894 0.000013074 0.000030779 8 1 -0.000000645 -0.000022733 -0.000024943 9 1 -0.000022137 0.000014984 0.000024272 10 1 -0.000017124 0.000042288 0.000062681 11 16 0.000344404 -0.000009663 0.000232062 12 8 0.000113453 0.000101744 0.000705156 13 8 0.000453436 0.000547401 -0.000223102 14 6 -0.000064960 -0.000262228 -0.000228217 15 1 -0.000013766 -0.000048104 -0.000016994 16 1 -0.000008793 -0.000016045 -0.000043647 17 6 0.000046319 -0.000058218 -0.000442553 18 1 -0.000037221 -0.000005758 -0.000157171 19 1 0.000045518 -0.000111105 -0.000018538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000705156 RMS 0.000200254 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 = 0.000000075 at pt 47 Maximum DWI gradient std dev = 0.056256482 at pt 95 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 10.08962 # 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 -2.974999 0.168937 -0.568966 2 6 0 -1.958937 1.126090 -0.532692 3 6 0 -0.732524 0.829414 0.076547 4 6 0 -0.528076 -0.439376 0.655034 5 6 0 -1.550702 -1.398915 0.608972 6 6 0 -2.768461 -1.093521 -0.001290 7 1 0 -3.924541 0.401703 -1.047291 8 1 0 -2.119317 2.102609 -0.988062 9 1 0 -1.390854 -2.385675 1.039191 10 1 0 -3.558136 -1.842729 -0.041171 11 16 0 2.062548 -0.290400 -0.012225 12 8 0 1.674444 1.333248 -0.147649 13 8 0 1.751980 -1.056075 -1.213580 14 6 0 0.798833 -0.749937 1.244815 15 1 0 0.985065 -0.172319 2.167896 16 1 0 0.910181 -1.813834 1.515076 17 6 0 0.360607 1.855280 0.106566 18 1 0 0.426237 2.342958 1.101548 19 1 0 0.239185 2.633054 -0.675472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396367 0.000000 3 C 2.425204 1.401171 0.000000 4 C 2.802794 2.430790 1.409352 0.000000 5 C 2.423700 2.801018 2.432764 1.403068 0.000000 6 C 1.399540 2.421650 2.801566 2.424456 1.395931 7 H 1.088395 2.157115 3.411000 3.891182 3.408892 8 H 2.155672 1.089345 2.162780 3.419576 3.890310 9 H 3.409065 3.889219 3.420069 2.163340 1.088271 10 H 2.159957 3.407772 3.890795 3.411064 2.156258 11 S 5.088992 4.295309 3.012356 2.679321 3.830178 12 O 4.811492 3.659595 2.469333 2.938978 4.294037 13 O 4.925496 4.358481 3.375241 3.011759 3.787735 14 C 4.286716 3.779458 2.490833 1.484917 2.519083 15 H 4.825866 4.200738 2.885710 2.156309 3.219456 16 H 4.834174 4.590027 3.428499 2.167347 2.655019 17 C 3.798206 2.514091 1.499413 2.521115 3.807269 18 H 4.368683 3.136967 2.164294 2.975142 4.260579 19 H 4.051444 2.668908 2.182400 3.434933 4.594591 6 7 8 9 10 6 C 0.000000 7 H 2.160169 0.000000 8 H 3.407397 2.481013 0.000000 9 H 2.156401 4.306095 4.978464 0.000000 10 H 1.089261 2.486765 4.304938 2.481750 0.000000 11 S 4.897323 6.115194 4.915969 4.173923 5.831179 12 O 5.064586 5.746805 3.961165 4.963368 6.121932 13 O 4.680324 5.863075 5.001508 4.089036 5.494606 14 C 3.794260 5.374968 4.651704 2.740921 4.672379 15 H 4.432035 5.896708 4.977204 3.437718 5.320801 16 H 4.043591 5.903293 5.548161 2.418312 4.731659 17 C 4.300945 4.669772 2.722022 4.682211 5.390143 18 H 4.819930 5.226399 3.302133 5.066130 5.890756 19 H 4.836095 4.738543 2.437543 5.548399 5.903780 11 12 13 14 15 11 S 0.000000 12 O 1.674873 0.000000 13 O 1.458069 2.617458 0.000000 14 C 1.840733 2.654300 2.654414 0.000000 15 H 2.434716 2.846704 3.578207 1.104719 0.000000 16 H 2.445700 3.640450 2.954385 1.103321 1.768149 17 C 2.741287 1.436422 3.486357 2.876596 2.958072 18 H 3.294326 2.034214 4.320976 3.118549 2.788549 19 H 3.508723 2.007003 4.023404 3.930055 4.063398 16 17 18 19 16 H 0.000000 17 C 3.968416 0.000000 18 H 4.205250 1.110012 0.000000 19 H 5.002354 1.109621 1.810233 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9336141 0.8048717 0.6714017 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0515392039 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2_IRC.chk" B after Tr= -0.000475 -0.000188 -0.000331 Rot= 1.000000 0.000234 -0.000066 0.000052 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767858114989E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-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=1.29D-02 Max=9.51D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.58D-03 Max=6.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.65D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=5.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.47D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.16D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.30D-09 Max=6.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000149171 0.000062303 0.000170449 2 6 -0.000065517 -0.000123705 -0.000140873 3 6 0.000028431 -0.000134189 -0.000248798 4 6 -0.000069985 -0.000122412 -0.000154602 5 6 -0.000180500 0.000058499 0.000138265 6 6 -0.000255422 0.000113781 0.000335075 7 1 -0.000010654 0.000011673 0.000026602 8 1 -0.000001310 -0.000019789 -0.000020030 9 1 -0.000018045 0.000013776 0.000020189 10 1 -0.000011536 0.000038035 0.000052635 11 16 0.000287535 -0.000011711 0.000194039 12 8 0.000052869 0.000096143 0.000619515 13 8 0.000390516 0.000475559 -0.000179705 14 6 -0.000054243 -0.000229542 -0.000198029 15 1 -0.000011801 -0.000044048 -0.000016959 16 1 -0.000007480 -0.000011516 -0.000039425 17 6 0.000058548 -0.000045723 -0.000395886 18 1 -0.000028879 -0.000014109 -0.000159298 19 1 0.000046645 -0.000113024 -0.000003165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000619515 RMS 0.000172777 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 = 0.000000074 at pt 63 Maximum DWI gradient std dev = 0.069236614 at pt 95 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 10.35538 # 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 -2.980568 0.170499 -0.563670 2 6 0 -1.960168 1.123182 -0.536945 3 6 0 -0.731916 0.824951 0.068459 4 6 0 -0.529435 -0.442454 0.650192 5 6 0 -1.556624 -1.397804 0.613498 6 6 0 -2.776652 -1.090048 0.009202 7 1 0 -3.931572 0.405258 -1.038095 8 1 0 -2.118875 2.098270 -0.996028 9 1 0 -1.398650 -2.383280 1.047380 10 1 0 -3.570042 -1.835701 -0.022033 11 16 0 2.066121 -0.290280 -0.009451 12 8 0 1.679261 1.333909 -0.133589 13 8 0 1.761013 -1.045408 -1.218911 14 6 0 0.797136 -0.757359 1.238542 15 1 0 0.981321 -0.185954 2.166117 16 1 0 0.907114 -1.823189 1.502069 17 6 0 0.359573 1.852921 0.093517 18 1 0 0.411758 2.357143 1.081243 19 1 0 0.244044 2.617323 -0.702665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396258 0.000000 3 C 2.425764 1.401449 0.000000 4 C 2.803074 2.430536 1.409158 0.000000 5 C 2.423410 2.800310 2.432663 1.403267 0.000000 6 C 1.399551 2.421428 2.802084 2.424918 1.395834 7 H 1.088393 2.157082 3.411511 3.891461 3.408690 8 H 2.155400 1.089376 2.162898 3.419304 3.889631 9 H 3.408774 3.888530 3.419878 2.163354 1.088289 10 H 2.160021 3.407612 3.891300 3.411497 2.156271 11 S 5.097896 4.299666 3.013108 2.682387 3.839135 12 O 4.822084 3.667771 2.472577 2.940768 4.300157 13 O 4.938660 4.360625 3.371982 3.017160 3.806393 14 C 4.287183 3.780412 2.492147 1.484962 2.518142 15 H 4.824455 4.203896 2.890896 2.155506 3.212534 16 H 4.832820 4.589116 3.428455 2.166979 2.653398 17 C 3.797233 2.512210 1.499566 2.523682 3.809121 18 H 4.358329 3.125256 2.163639 2.984861 4.265319 19 H 4.050233 2.668046 2.181680 3.433763 4.593032 6 7 8 9 10 6 C 0.000000 7 H 2.160235 0.000000 8 H 3.407129 2.480712 0.000000 9 H 2.156189 4.305909 4.977804 0.000000 10 H 1.089239 2.486963 4.304728 2.481619 0.000000 11 S 4.908404 6.124884 4.918607 4.183561 5.844213 12 O 5.074555 5.758643 3.969116 4.968472 6.133030 13 O 4.701134 5.877300 4.998592 4.112110 5.520619 14 C 3.793932 5.375448 4.653068 2.738912 4.671629 15 H 4.426288 5.895170 4.982776 3.426963 5.312681 16 H 4.041816 5.901805 5.547516 2.415987 4.729479 17 C 4.301637 4.667998 2.718457 4.684720 5.390840 18 H 4.816467 5.212098 3.284231 5.074479 5.886586 19 H 4.834869 4.737248 2.436978 5.546813 5.902537 11 12 13 14 15 11 S 0.000000 12 O 1.674234 0.000000 13 O 1.458116 2.616439 0.000000 14 C 1.840101 2.652223 2.655392 0.000000 15 H 2.433263 2.843545 3.578407 1.104909 0.000000 16 H 2.444954 3.638523 2.955980 1.103420 1.768334 17 C 2.741572 1.436150 3.476609 2.883765 2.973088 18 H 3.306869 2.032090 4.323026 3.142194 2.822888 19 H 3.500667 2.007698 3.997913 3.932261 4.078217 16 17 18 19 16 H 0.000000 17 C 3.974619 0.000000 18 H 4.230561 1.110210 0.000000 19 H 5.001866 1.109759 1.810566 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9393133 0.8020711 0.6694389 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9572123647 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2_IRC.chk" B after Tr= -0.000459 -0.000194 -0.000363 Rot= 1.000000 0.000240 -0.000065 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.768769059990E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-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=1.29D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.62D-04 Max=7.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.47D-05 Max=5.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.43D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.07D-08 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=2.14D-08 Max=2.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=6.09D-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 -0.000121370 0.000057123 0.000147305 2 6 -0.000060318 -0.000104972 -0.000110674 3 6 0.000025677 -0.000108181 -0.000205792 4 6 -0.000060314 -0.000105342 -0.000129122 5 6 -0.000147195 0.000053106 0.000113718 6 6 -0.000208433 0.000097105 0.000280120 7 1 -0.000007814 0.000010359 0.000023082 8 1 -0.000001870 -0.000016938 -0.000015685 9 1 -0.000014348 0.000012368 0.000016387 10 1 -0.000006916 0.000033657 0.000043629 11 16 0.000237015 -0.000014346 0.000160933 12 8 -0.000001102 0.000093530 0.000542740 13 8 0.000329497 0.000411454 -0.000141486 14 6 -0.000044773 -0.000198298 -0.000169490 15 1 -0.000010127 -0.000039927 -0.000016883 16 1 -0.000006285 -0.000007320 -0.000035177 17 6 0.000071318 -0.000033273 -0.000353378 18 1 -0.000020870 -0.000023480 -0.000163542 19 1 0.000048230 -0.000116625 0.000013316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542740 RMS 0.000148571 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 = 0.000000074 at pt 78 Maximum DWI gradient std dev = 0.086864941 at pt 95 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 10.62113 # 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 -2.986004 0.172127 -0.558310 2 6 0 -1.961486 1.120422 -0.540818 3 6 0 -0.731336 0.820582 0.060592 4 6 0 -0.530727 -0.445455 0.645455 5 6 0 -1.562296 -1.396688 0.617851 6 6 0 -2.784494 -1.086616 0.019398 7 1 0 -3.938448 0.408878 -1.028836 8 1 0 -2.118670 2.094160 -1.003349 9 1 0 -1.406067 -2.380924 1.055214 10 1 0 -3.581367 -1.828815 -0.003561 11 16 0 2.069592 -0.290192 -0.006671 12 8 0 1.683745 1.334469 -0.119261 13 8 0 1.769819 -1.034717 -1.224086 14 6 0 0.795505 -0.764830 1.232289 15 1 0 0.977711 -0.199816 2.164382 16 1 0 0.904077 -1.832589 1.488915 17 6 0 0.358667 1.850490 0.079838 18 1 0 0.397393 2.372203 1.059288 19 1 0 0.249443 2.600403 -0.731077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396139 0.000000 3 C 2.426327 1.401738 0.000000 4 C 2.803363 2.430285 1.408957 0.000000 5 C 2.423114 2.799591 2.432554 1.403474 0.000000 6 C 1.399567 2.421198 2.802599 2.425387 1.395729 7 H 1.088392 2.157043 3.412027 3.891748 3.408482 8 H 2.155119 1.089407 2.163023 3.419029 3.888941 9 H 3.408479 3.887831 3.419675 2.163369 1.088308 10 H 2.160087 3.407442 3.891799 3.411937 2.156279 11 S 5.106573 4.304037 3.013891 2.685336 3.847723 12 O 4.832220 3.675763 2.475690 2.942244 4.305732 13 O 4.951523 4.362811 3.368725 3.022403 3.824493 14 C 4.287650 3.781413 2.493521 1.485013 2.517141 15 H 4.823114 4.207139 2.896202 2.154731 3.205604 16 H 4.831433 4.588196 3.428410 2.166617 2.651746 17 C 3.796177 2.510244 1.499729 2.526323 3.811000 18 H 4.347911 3.113134 2.163088 2.995306 4.270806 19 H 4.049010 2.667349 2.180924 3.432310 4.591159 6 7 8 9 10 6 C 0.000000 7 H 2.160303 0.000000 8 H 3.406856 2.480407 0.000000 9 H 2.155970 4.305719 4.977134 0.000000 10 H 1.089217 2.487160 4.304508 2.481484 0.000000 11 S 4.919057 6.134335 4.921386 4.192728 5.856681 12 O 5.083900 5.770017 3.977072 4.972974 6.143383 13 O 4.721304 5.891214 4.995893 4.134457 5.545761 14 C 3.793553 5.375927 4.654495 2.736792 4.670803 15 H 4.420584 5.893706 4.988429 3.416121 5.304603 16 H 4.039989 5.900279 5.546867 2.413614 4.727231 17 C 4.302291 4.666113 2.714751 4.687271 5.391485 18 H 4.813440 5.197541 3.265326 5.083768 5.882919 19 H 4.833435 4.736019 2.436878 5.544832 5.901047 11 12 13 14 15 11 S 0.000000 12 O 1.673642 0.000000 13 O 1.458177 2.615547 0.000000 14 C 1.839457 2.650041 2.656295 0.000000 15 H 2.431840 2.840342 3.578576 1.105096 0.000000 16 H 2.444216 3.636532 2.957445 1.103518 1.768509 17 C 2.741764 1.435879 3.466408 2.891172 2.988695 18 H 3.319768 2.029919 4.324864 3.166922 2.858895 19 H 3.491883 2.008514 3.970982 3.934182 4.093322 16 17 18 19 16 H 0.000000 17 C 3.980960 0.000000 18 H 4.256945 1.110408 0.000000 19 H 5.000832 1.109902 1.810903 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9449526 0.7993926 0.6675415 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8675790039 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2_IRC.chk" B after Tr= -0.000441 -0.000199 -0.000398 Rot= 1.000000 0.000247 -0.000065 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769548067340E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-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=1.29D-02 Max=9.86D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.61D-03 Max=6.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.59D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=5.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.38D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.05D-08 Max=1.18D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.12D-08 Max=2.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=6.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000097613 0.000052111 0.000126895 2 6 -0.000054728 -0.000088280 -0.000084730 3 6 0.000024039 -0.000084018 -0.000168936 4 6 -0.000051073 -0.000089907 -0.000107157 5 6 -0.000118157 0.000047399 0.000091673 6 6 -0.000167657 0.000081344 0.000231944 7 1 -0.000005359 0.000009136 0.000020077 8 1 -0.000002262 -0.000014269 -0.000011988 9 1 -0.000011158 0.000010872 0.000013040 10 1 -0.000003301 0.000029322 0.000035775 11 16 0.000193179 -0.000016924 0.000132412 12 8 -0.000049691 0.000093857 0.000474429 13 8 0.000272824 0.000355410 -0.000108946 14 6 -0.000036591 -0.000169496 -0.000143340 15 1 -0.000008707 -0.000035903 -0.000016732 16 1 -0.000005207 -0.000003610 -0.000031092 17 6 0.000084371 -0.000021077 -0.000314647 18 1 -0.000013109 -0.000034117 -0.000169844 19 1 0.000050201 -0.000121850 0.000031170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474429 RMS 0.000127987 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 = 0.000000085 at pt 15 Maximum DWI gradient std dev = 0.110471538 at pt 142 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 10.88688 # 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 -2.991290 0.173812 -0.552879 2 6 0 -1.962889 1.117827 -0.544275 3 6 0 -0.730771 0.816323 0.052957 4 6 0 -0.531933 -0.448366 0.640829 5 6 0 -1.567674 -1.395588 0.621993 6 6 0 -2.791949 -1.083262 0.029247 7 1 0 -3.945160 0.412551 -1.019491 8 1 0 -2.118714 2.090314 -1.009959 9 1 0 -1.413047 -2.378642 1.062622 10 1 0 -3.592057 -1.822140 0.014149 11 16 0 2.072947 -0.290150 -0.003881 12 8 0 1.687899 1.334932 -0.104636 13 8 0 1.778275 -1.023979 -1.229100 14 6 0 0.793945 -0.772309 1.226103 15 1 0 0.974233 -0.213808 2.162703 16 1 0 0.901079 -1.841971 1.475724 17 6 0 0.357927 1.847970 0.065476 18 1 0 0.383187 2.388182 1.035512 19 1 0 0.255461 2.582145 -0.760780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396011 0.000000 3 C 2.426892 1.402036 0.000000 4 C 2.803655 2.430035 1.408748 0.000000 5 C 2.422813 2.798862 2.432439 1.403689 0.000000 6 C 1.399587 2.420963 2.803113 2.425860 1.395615 7 H 1.088390 2.156999 3.412547 3.892039 3.408266 8 H 2.154829 1.089437 2.163152 3.418753 3.888241 9 H 3.408183 3.887125 3.419463 2.163385 1.088328 10 H 2.160154 3.407262 3.892294 3.412381 2.156281 11 S 5.114993 4.308410 3.014689 2.688138 3.855884 12 O 4.841893 3.683567 2.478660 2.943387 4.310741 13 O 4.963942 4.364930 3.365367 3.027379 3.841876 14 C 4.288114 3.782457 2.494951 1.485071 2.516083 15 H 4.821826 4.210424 2.901592 2.153986 3.198701 16 H 4.830026 4.587277 3.428372 2.166266 2.650068 17 C 3.795052 2.508204 1.499905 2.529039 3.812914 18 H 4.337455 3.100581 2.162651 3.006531 4.277123 19 H 4.047799 2.666866 2.180126 3.430524 4.588926 6 7 8 9 10 6 C 0.000000 7 H 2.160373 0.000000 8 H 3.406579 2.480097 0.000000 9 H 2.155746 4.305526 4.976457 0.000000 10 H 1.089193 2.487356 4.304280 2.481345 0.000000 11 S 4.929233 6.143523 4.924310 4.201355 5.868526 12 O 5.092605 5.780926 3.985036 4.976845 6.152979 13 O 4.740664 5.904681 4.993332 4.155916 5.569847 14 C 3.793124 5.376403 4.655982 2.734565 4.669903 15 H 4.414942 5.892294 4.994105 3.405260 5.296606 16 H 4.038117 5.898730 5.546227 2.411193 4.724920 17 C 4.302923 4.664133 2.710911 4.689871 5.392097 18 H 4.810924 5.182736 3.245333 5.094095 5.879844 19 H 4.831776 4.734901 2.437354 5.542393 5.899291 11 12 13 14 15 11 S 0.000000 12 O 1.673112 0.000000 13 O 1.458252 2.614774 0.000000 14 C 1.838800 2.647732 2.657115 0.000000 15 H 2.430450 2.837030 3.578713 1.105282 0.000000 16 H 2.443492 3.634465 2.958826 1.103615 1.768674 17 C 2.741835 1.435609 3.455633 2.898797 3.004850 18 H 3.333030 2.027695 4.326382 3.192766 2.896592 19 H 3.482273 2.009463 3.942386 3.935737 4.108617 16 17 18 19 16 H 0.000000 17 C 3.987415 0.000000 18 H 4.284414 1.110603 0.000000 19 H 4.999157 1.110050 1.811243 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9505260 0.7968519 0.6657221 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7836742556 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2_IRC.chk" B after Tr= -0.000420 -0.000204 -0.000435 Rot= 1.000000 0.000256 -0.000065 0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770212773149E-01 A.U. after 15 cycles NFock= 14 Conv=0.71D-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=1.29D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.63D-03 Max=6.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.36D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.34D-06 Max=7.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.02D-08 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.10D-08 Max=2.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.93D-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 -0.000077750 0.000047312 0.000108969 2 6 -0.000048709 -0.000073820 -0.000063367 3 6 0.000023396 -0.000061981 -0.000138119 4 6 -0.000042600 -0.000076346 -0.000088514 5 6 -0.000093864 0.000041852 0.000073016 6 6 -0.000133493 0.000067250 0.000191063 7 1 -0.000003295 0.000008013 0.000017490 8 1 -0.000002453 -0.000011871 -0.000008976 9 1 -0.000008544 0.000009403 0.000010255 10 1 -0.000000674 0.000025214 0.000029151 11 16 0.000156146 -0.000019060 0.000108067 12 8 -0.000093516 0.000096732 0.000414232 13 8 0.000222729 0.000307823 -0.000082001 14 6 -0.000029704 -0.000143993 -0.000120308 15 1 -0.000007504 -0.000032139 -0.000016490 16 1 -0.000004261 -0.000000494 -0.000027369 17 6 0.000097245 -0.000009401 -0.000279608 18 1 -0.000005556 -0.000046090 -0.000177872 19 1 0.000052407 -0.000128404 0.000050382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414232 RMS 0.000111352 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 = 0.000000090 at pt 112 Maximum DWI gradient std dev = 0.140988844 at pt 188 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 11.15262 # 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 -2.996405 0.175543 -0.547388 2 6 0 -1.964357 1.115408 -0.547307 3 6 0 -0.730212 0.812185 0.045570 4 6 0 -0.533044 -0.451180 0.636332 5 6 0 -1.572739 -1.394518 0.625908 6 6 0 -2.798992 -1.080013 0.038718 7 1 0 -3.951685 0.416264 -1.010077 8 1 0 -2.118990 2.086751 -1.015835 9 1 0 -1.419567 -2.376455 1.069579 10 1 0 -3.602085 -1.815724 0.031035 11 16 0 2.076176 -0.290159 -0.001081 12 8 0 1.691712 1.335304 -0.089713 13 8 0 1.786286 -1.013172 -1.233956 14 6 0 0.792465 -0.779760 1.220020 15 1 0 0.970892 -0.227850 2.161091 16 1 0 0.898133 -1.851288 1.462582 17 6 0 0.357388 1.845330 0.050421 18 1 0 0.369207 2.405049 1.009815 19 1 0 0.262163 2.562437 -0.791742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395875 0.000000 3 C 2.427455 1.402341 0.000000 4 C 2.803947 2.429785 1.408534 0.000000 5 C 2.422507 2.798129 2.432321 1.403909 0.000000 6 C 1.399611 2.420725 2.803625 2.426334 1.395494 7 H 1.088388 2.156949 3.413068 3.892330 3.408044 8 H 2.154533 1.089466 2.163285 3.418475 3.887537 9 H 3.407887 3.886415 3.419245 2.163403 1.088350 10 H 2.160224 3.407076 3.892785 3.412826 2.156278 11 S 5.123124 4.312759 3.015486 2.690771 3.863587 12 O 4.851077 3.691150 2.481466 2.944182 4.315169 13 O 4.975796 4.366882 3.361827 3.032012 3.858441 14 C 4.288574 3.783540 2.496432 1.485137 2.514973 15 H 4.820584 4.213722 2.907037 2.153275 3.191858 16 H 4.828607 4.586370 3.428341 2.165931 2.648371 17 C 3.793875 2.506105 1.500095 2.531821 3.814865 18 H 4.326999 3.087608 2.162338 3.018541 4.284303 19 H 4.046632 2.666652 2.179284 3.428358 4.586294 6 7 8 9 10 6 C 0.000000 7 H 2.160443 0.000000 8 H 3.406299 2.479784 0.000000 9 H 2.155517 4.305330 4.975777 0.000000 10 H 1.089169 2.487550 4.304047 2.481205 0.000000 11 S 4.938899 6.152416 4.927357 4.209414 5.879713 12 O 5.100654 5.791342 3.992972 4.980078 6.161806 13 O 4.759090 5.917577 4.990819 4.176399 5.592748 14 C 3.792650 5.376874 4.657521 2.732244 4.668938 15 H 4.409385 5.890922 4.999761 3.394437 5.288724 16 H 4.036210 5.897166 5.545605 2.408732 4.722558 17 C 4.303545 4.662080 2.706960 4.692518 5.392691 18 H 4.808968 5.167721 3.224236 5.105494 5.877423 19 H 4.829883 4.733946 2.438521 5.539439 5.897259 11 12 13 14 15 11 S 0.000000 12 O 1.672662 0.000000 13 O 1.458343 2.614111 0.000000 14 C 1.838127 2.645287 2.657849 0.000000 15 H 2.429099 2.833576 3.578818 1.105466 0.000000 16 H 2.442789 3.632321 2.960164 1.103709 1.768830 17 C 2.741751 1.435335 3.444185 2.906605 3.021488 18 H 3.346610 2.025422 4.327453 3.219681 2.935919 19 H 3.471756 2.010550 3.911966 3.936837 4.123981 16 17 18 19 16 H 0.000000 17 C 3.993944 0.000000 18 H 4.312907 1.110793 0.000000 19 H 4.996739 1.110202 1.811584 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9560268 0.7944602 0.6639924 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7063765521 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2_IRC.chk" B after Tr= -0.000397 -0.000211 -0.000472 Rot= 1.000000 0.000266 -0.000064 0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770781447971E-01 A.U. after 15 cycles NFock= 14 Conv=0.81D-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=1.29D-02 Max=1.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=6.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=7.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.98D-08 Max=1.14D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.08D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.04D-09 Max=5.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061655 0.000043010 0.000093526 2 6 -0.000042653 -0.000061738 -0.000046615 3 6 0.000023683 -0.000042422 -0.000113134 4 6 -0.000035162 -0.000064767 -0.000073168 5 6 -0.000074590 0.000036793 0.000058131 6 6 -0.000105961 0.000055323 0.000157754 7 1 -0.000001633 0.000007004 0.000015286 8 1 -0.000002451 -0.000009810 -0.000006639 9 1 -0.000006513 0.000008074 0.000008059 10 1 0.000001055 0.000021509 0.000023774 11 16 0.000126096 -0.000020346 0.000087917 12 8 -0.000132567 0.000101521 0.000361837 13 8 0.000180833 0.000268659 -0.000060597 14 6 -0.000024124 -0.000122494 -0.000100898 15 1 -0.000006530 -0.000028793 -0.000016210 16 1 -0.000003458 0.000001994 -0.000024102 17 6 0.000109271 0.000001369 -0.000248477 18 1 0.000001754 -0.000059179 -0.000186984 19 1 0.000054606 -0.000135707 0.000070541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361837 RMS 0.000098824 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 = 0.000000119 at pt 19 Maximum DWI gradient std dev = 0.178182444 at pt 186 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 11.41836 # 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 -3.001330 0.177312 -0.541861 2 6 0 -1.965867 1.113168 -0.549926 3 6 0 -0.729652 0.808172 0.038440 4 6 0 -0.534058 -0.453896 0.631975 5 6 0 -1.577494 -1.393483 0.629608 6 6 0 -2.805625 -1.076876 0.047799 7 1 0 -3.957997 0.420002 -1.000636 8 1 0 -2.119460 2.083476 -1.021000 9 1 0 -1.425643 -2.374370 1.076102 10 1 0 -3.611463 -1.809583 0.047084 11 16 0 2.079275 -0.290218 0.001726 12 8 0 1.695160 1.335594 -0.074528 13 8 0 1.793812 -1.002277 -1.238663 14 6 0 0.791068 -0.787162 1.214063 15 1 0 0.967689 -0.241894 2.159550 16 1 0 0.895250 -1.860507 1.449540 17 6 0 0.357080 1.842534 0.034712 18 1 0 0.355541 2.422676 0.982181 19 1 0 0.269586 2.541225 -0.823813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395734 0.000000 3 C 2.428014 1.402649 0.000000 4 C 2.804237 2.429539 1.408317 0.000000 5 C 2.422199 2.797398 2.432201 1.404133 0.000000 6 C 1.399638 2.420488 2.804132 2.426805 1.395367 7 H 1.088387 2.156896 3.413585 3.892618 3.407817 8 H 2.154235 1.089495 2.163418 3.418199 3.886834 9 H 3.407591 3.885709 3.419023 2.163422 1.088373 10 H 2.160294 3.406887 3.893270 3.413269 2.156270 11 S 5.130947 4.317058 3.016269 2.693235 3.870839 12 O 4.859736 3.698459 2.484080 2.944629 4.319021 13 O 4.987018 4.368599 3.358063 3.036279 3.874169 14 C 4.289028 3.784654 2.497953 1.485211 2.513822 15 H 4.819384 4.217014 2.912509 2.152597 3.185096 16 H 4.827186 4.585477 3.428317 2.165615 2.646671 17 C 3.792666 2.503969 1.500302 2.534648 3.816842 18 H 4.316589 3.074264 2.162155 3.031286 4.292319 19 H 4.045549 2.666760 2.178401 3.425772 4.583238 6 7 8 9 10 6 C 0.000000 7 H 2.160514 0.000000 8 H 3.406021 2.479472 0.000000 9 H 2.155284 4.305134 4.975099 0.000000 10 H 1.089144 2.487741 4.303811 2.481063 0.000000 11 S 4.948051 6.160990 4.930493 4.216922 5.890248 12 O 5.108038 5.801222 4.000808 4.982690 6.169861 13 O 4.776544 5.929826 4.988281 4.195911 5.614435 14 C 3.792138 5.377337 4.659103 2.729849 4.667919 15 H 4.403929 5.889589 5.005370 3.383689 5.280984 16 H 4.034283 5.895600 5.545002 2.406254 4.720163 17 C 4.304164 4.659982 2.702930 4.695197 5.393278 18 H 4.807588 5.152559 3.202096 5.117918 5.875673 19 H 4.827762 4.733213 2.440483 5.535933 5.894958 11 12 13 14 15 11 S 0.000000 12 O 1.672311 0.000000 13 O 1.458453 2.613539 0.000000 14 C 1.837441 2.642715 2.658502 0.000000 15 H 2.427789 2.829980 3.578898 1.105648 0.000000 16 H 2.442107 3.630111 2.961487 1.103800 1.768975 17 C 2.741473 1.435054 3.432001 2.914535 3.038522 18 H 3.360408 2.023107 4.327942 3.247539 2.976718 19 H 3.460283 2.011774 3.879661 3.937390 4.139269 16 17 18 19 16 H 0.000000 17 C 4.000485 0.000000 18 H 4.342277 1.110975 0.000000 19 H 4.993479 1.110355 1.811921 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9614519 0.7922205 0.6623596 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6361973854 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2_IRC.chk" B after Tr= -0.000372 -0.000219 -0.000508 Rot= 1.000000 0.000275 -0.000063 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771272425546E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-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=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.66D-03 Max=6.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.50D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.25D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.24D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.56D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=3.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.93D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.05D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.97D-09 Max=5.70D-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 -0.000049234 0.000039253 0.000080795 2 6 -0.000036854 -0.000051925 -0.000033989 3 6 0.000024537 -0.000025565 -0.000093837 4 6 -0.000028977 -0.000055408 -0.000060998 5 6 -0.000059956 0.000032509 0.000046933 6 6 -0.000084886 0.000045939 0.000131746 7 1 -0.000000387 0.000006146 0.000013459 8 1 -0.000002311 -0.000008124 -0.000004895 9 1 -0.000005023 0.000006949 0.000006419 10 1 0.000002048 0.000018355 0.000019598 11 16 0.000102800 -0.000020828 0.000071914 12 8 -0.000166465 0.000107307 0.000317026 13 8 0.000148042 0.000237748 -0.000044088 14 6 -0.000019785 -0.000105320 -0.000085426 15 1 -0.000005769 -0.000025988 -0.000015945 16 1 -0.000002814 0.000003890 -0.000021429 17 6 0.000119796 0.000010865 -0.000221865 18 1 0.000008729 -0.000072876 -0.000196217 19 1 0.000056509 -0.000142927 0.000090800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317026 RMS 0.000090228 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 = 0.000000132 at pt 23 Maximum DWI gradient std dev = 0.219988260 at pt 276 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 11.68410 # 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 -3.006061 0.179120 -0.536319 2 6 0 -1.967396 1.111105 -0.552161 3 6 0 -0.729091 0.804278 0.031571 4 6 0 -0.534986 -0.456524 0.627766 5 6 0 -1.581967 -1.392482 0.633117 6 6 0 -2.811876 -1.073841 0.056511 7 1 0 -3.964082 0.423766 -0.991208 8 1 0 -2.120076 2.080483 -1.025505 9 1 0 -1.431325 -2.372382 1.082238 10 1 0 -3.620243 -1.803698 0.062339 11 16 0 2.082253 -0.290315 0.004542 12 8 0 1.698209 1.335813 -0.059153 13 8 0 1.800885 -0.991286 -1.243226 14 6 0 0.789752 -0.794509 1.208229 15 1 0 0.964615 -0.255926 2.158077 16 1 0 0.892438 -1.869623 1.436601 17 6 0 0.357022 1.839537 0.018426 18 1 0 0.342280 2.440855 0.952689 19 1 0 0.277735 2.518516 -0.856746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395590 0.000000 3 C 2.428562 1.402957 0.000000 4 C 2.804523 2.429298 1.408101 0.000000 5 C 2.421892 2.796675 2.432080 1.404356 0.000000 6 C 1.399667 2.420252 2.804630 2.427271 1.395236 7 H 1.088385 2.156839 3.414094 3.892903 3.407589 8 H 2.153939 1.089522 2.163550 3.417927 3.886139 9 H 3.407298 3.885012 3.418801 2.163442 1.088396 10 H 2.160365 3.406698 3.893745 3.413707 2.156259 11 S 5.138466 4.321291 3.017038 2.695546 3.877678 12 O 4.867831 3.705430 2.486472 2.944739 4.322313 13 O 4.997629 4.370076 3.354093 3.040209 3.889128 14 C 4.289475 3.785790 2.499505 1.485295 2.512644 15 H 4.818226 4.220291 2.917996 2.151951 3.178418 16 H 4.825770 4.584601 3.428296 2.165318 2.644982 17 C 3.791444 2.501820 1.500525 2.537493 3.818832 18 H 4.306271 3.060623 2.162099 3.044663 4.301084 19 H 4.044597 2.667244 2.177480 3.422741 4.579748 6 7 8 9 10 6 C 0.000000 7 H 2.160583 0.000000 8 H 3.405747 2.479163 0.000000 9 H 2.155051 4.304936 4.974431 0.000000 10 H 1.089119 2.487927 4.303576 2.480919 0.000000 11 S 4.956724 6.169246 4.933685 4.223939 5.900180 12 O 5.114752 5.810517 4.008450 4.984723 6.177153 13 O 4.793089 5.941442 4.985690 4.214546 5.634993 14 C 3.791597 5.377793 4.660713 2.727406 4.666860 15 H 4.398574 5.888297 5.010920 3.373032 5.273390 16 H 4.032352 5.894038 5.544416 2.403792 4.717757 17 C 4.304781 4.657866 2.698863 4.697887 5.393860 18 H 4.806758 5.137328 3.179043 5.131247 5.874567 19 H 4.825430 4.732766 2.443328 5.531856 5.892409 11 12 13 14 15 11 S 0.000000 12 O 1.672076 0.000000 13 O 1.458579 2.613037 0.000000 14 C 1.836745 2.640042 2.659088 0.000000 15 H 2.426522 2.826288 3.578961 1.105829 0.000000 16 H 2.441447 3.627860 2.962807 1.103888 1.769111 17 C 2.740965 1.434761 3.419074 2.922514 3.055854 18 H 3.374282 2.020764 4.327720 3.276142 3.018756 19 H 3.447845 2.013129 3.845525 3.937311 4.154334 16 17 18 19 16 H 0.000000 17 C 4.006964 0.000000 18 H 4.372306 1.111146 0.000000 19 H 4.989295 1.110506 1.812250 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9668069 0.7901249 0.6608232 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5731211587 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2_IRC.chk" B after Tr= -0.000346 -0.000228 -0.000541 Rot= 1.000000 0.000283 -0.000063 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771703421358E-01 A.U. after 15 cycles NFock= 14 Conv=0.71D-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=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.67D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.47D-04 Max=7.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.19D-06 Max=7.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.88D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.03D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040242 0.000036286 0.000070983 2 6 -0.000031781 -0.000044190 -0.000024752 3 6 0.000025653 -0.000011610 -0.000079812 4 6 -0.000024089 -0.000048240 -0.000051863 5 6 -0.000049448 0.000029088 0.000038908 6 6 -0.000069595 0.000039062 0.000112453 7 1 0.000000467 0.000005469 0.000012031 8 1 -0.000002100 -0.000006797 -0.000003634 9 1 -0.000003994 0.000006050 0.000005247 10 1 0.000002500 0.000015823 0.000016510 11 16 0.000085735 -0.000020622 0.000060061 12 8 -0.000194682 0.000113092 0.000279582 13 8 0.000124352 0.000214564 -0.000031712 14 6 -0.000016569 -0.000092486 -0.000073872 15 1 -0.000005217 -0.000023811 -0.000015784 16 1 -0.000002332 0.000005299 -0.000019407 17 6 0.000128255 0.000018699 -0.000200473 18 1 0.000015224 -0.000086466 -0.000204561 19 1 0.000057861 -0.000149209 0.000110092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279582 RMS 0.000084970 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 = 0.000000146 at pt 25 Maximum DWI gradient std dev = 0.262476113 at pt 272 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 11.94985 # 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 -3.010613 0.180979 -0.530770 2 6 0 -1.968933 1.109218 -0.554046 3 6 0 -0.728536 0.800494 0.024954 4 6 0 -0.535844 -0.459081 0.623689 5 6 0 -1.586204 -1.391509 0.636464 6 6 0 -2.817798 -1.070884 0.064893 7 1 0 -3.969952 0.427571 -0.981811 8 1 0 -2.120800 2.077764 -1.029411 9 1 0 -1.436684 -2.370480 1.088035 10 1 0 -3.628511 -1.798021 0.076886 11 16 0 2.085130 -0.290432 0.007373 12 8 0 1.700821 1.335971 -0.043690 13 8 0 1.807609 -0.980204 -1.247644 14 6 0 0.788506 -0.801811 1.202495 15 1 0 0.961648 -0.269972 2.156658 16 1 0 0.889697 -1.878648 1.423718 17 6 0 0.357216 1.836297 0.001664 18 1 0 0.329511 2.459331 0.921478 19 1 0 0.286582 2.494373 -0.890241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395445 0.000000 3 C 2.429095 1.403259 0.000000 4 C 2.804805 2.429067 1.407886 0.000000 5 C 2.421589 2.795967 2.431957 1.404579 0.000000 6 C 1.399697 2.420021 2.805114 2.427729 1.395104 7 H 1.088383 2.156780 3.414590 3.893183 3.407362 8 H 2.153648 1.089549 2.163678 3.417661 3.885458 9 H 3.407011 3.884329 3.418580 2.163463 1.088419 10 H 2.160436 3.406510 3.894204 3.414138 2.156246 11 S 5.145719 4.325464 3.017805 2.697739 3.884176 12 O 4.875332 3.712004 2.488619 2.944534 4.325077 13 O 5.007746 4.371388 3.349989 3.043885 3.903460 14 C 4.289917 3.786943 2.501080 1.485390 2.511451 15 H 4.817104 4.223552 2.923488 2.151334 3.171812 16 H 4.824366 4.583739 3.428268 2.165037 2.643324 17 C 3.790229 2.499686 1.500763 2.540322 3.820810 18 H 4.296085 3.046773 2.162166 3.058537 4.310472 19 H 4.043823 2.668151 2.176528 3.419249 4.575832 6 7 8 9 10 6 C 0.000000 7 H 2.160651 0.000000 8 H 3.405479 2.478864 0.000000 9 H 2.154819 4.304741 4.973777 0.000000 10 H 1.089095 2.488107 4.303346 2.480773 0.000000 11 S 4.964989 6.177219 4.936914 4.230556 5.909598 12 O 5.120806 5.819186 4.015805 4.986233 6.183706 13 O 4.808884 5.952538 4.983091 4.232459 5.654609 14 C 3.791038 5.378243 4.662340 2.724939 4.665776 15 H 4.393308 5.887040 5.016412 3.362453 5.265923 16 H 4.030435 5.892487 5.543837 2.401381 4.715364 17 C 4.305394 4.655762 2.694807 4.700559 5.394436 18 H 4.806424 5.122104 3.155247 5.145315 5.874038 19 H 4.822915 4.732667 2.447125 5.527207 5.889646 11 12 13 14 15 11 S 0.000000 12 O 1.671971 0.000000 13 O 1.458722 2.612581 0.000000 14 C 1.836045 2.637310 2.659620 0.000000 15 H 2.425295 2.822580 3.579016 1.106010 0.000000 16 H 2.440804 3.625601 2.964109 1.103973 1.769241 17 C 2.740200 1.434453 3.405450 2.930464 3.073387 18 H 3.388065 2.018409 4.326693 3.305253 3.061758 19 H 3.434477 2.014601 3.809718 3.936534 4.169043 16 17 18 19 16 H 0.000000 17 C 4.013302 0.000000 18 H 4.402740 1.111304 0.000000 19 H 4.984122 1.110652 1.812566 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9721079 0.7881558 0.6593731 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5165773330 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2_IRC.chk" B after Tr= -0.000322 -0.000240 -0.000569 Rot= 1.000000 0.000290 -0.000062 0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772090880244E-01 A.U. after 15 cycles NFock= 14 Conv=0.81D-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=1.29D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=6.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=7.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.14D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.82D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.01D-08 Max=2.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.81D-09 Max=5.57D-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 -0.000034277 0.000034325 0.000064136 2 6 -0.000027768 -0.000038244 -0.000018042 3 6 0.000026758 -0.000000593 -0.000070469 4 6 -0.000020411 -0.000043077 -0.000045506 5 6 -0.000042426 0.000026495 0.000033369 6 6 -0.000059137 0.000034402 0.000099024 7 1 0.000000996 0.000004987 0.000011020 8 1 -0.000001881 -0.000005779 -0.000002732 9 1 -0.000003332 0.000005358 0.000004440 10 1 0.000002592 0.000013901 0.000014352 11 16 0.000074105 -0.000019885 0.000052270 12 8 -0.000216980 0.000118047 0.000249227 13 8 0.000108962 0.000198327 -0.000022690 14 6 -0.000014306 -0.000083712 -0.000065936 15 1 -0.000004864 -0.000022294 -0.000015809 16 1 -0.000002004 0.000006357 -0.000018028 17 6 0.000134373 0.000024561 -0.000184826 18 1 0.000021099 -0.000099251 -0.000211244 19 1 0.000058501 -0.000153925 0.000127446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249227 RMS 0.000082193 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 = 0.000000164 at pt 27 Maximum DWI gradient std dev = 0.300994187 at pt 359 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 12.21559 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001396 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 -2.820293 0.158732 -0.747998 2 6 0 -1.979873 1.183330 -0.479164 3 6 0 -0.805832 1.011773 0.374726 4 6 0 -0.531309 -0.326126 0.904008 5 6 0 -1.470206 -1.393638 0.560428 6 6 0 -2.556784 -1.162751 -0.211491 7 1 0 -3.702996 0.286891 -1.370824 8 1 0 -2.153742 2.181423 -0.882432 9 1 0 -1.256659 -2.385568 0.957761 10 1 0 -3.261205 -1.957307 -0.457882 11 16 0 2.028595 -0.271084 -0.276237 12 8 0 1.741695 1.136376 -0.436615 13 8 0 1.777184 -1.375323 -1.139965 14 6 0 0.625239 -0.611057 1.579970 15 1 0 1.205083 0.140721 2.102489 16 1 0 0.860139 -1.616789 1.904165 17 6 0 0.071052 2.040000 0.556482 18 1 0 0.847813 2.050992 1.313247 19 1 0 -0.006486 2.972451 0.011096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352176 0.000000 3 C 2.458911 1.461825 0.000000 4 C 2.864203 2.507980 1.464744 0.000000 5 C 2.438148 2.825115 2.502375 1.462586 0.000000 6 C 1.450377 2.430755 2.852725 2.459031 1.352708 7 H 1.087889 2.137245 3.459185 3.950981 3.396949 8 H 2.133927 1.090433 2.182977 3.480152 3.915371 9 H 3.439190 3.914693 3.476363 2.184107 1.089679 10 H 2.180869 3.392030 3.941767 3.459456 2.135967 11 S 4.890707 4.268995 3.178593 2.819418 3.768521 12 O 4.675947 3.722107 2.676507 3.017073 4.208489 13 O 4.862484 4.593347 3.829423 3.256959 3.665681 14 C 4.228912 3.774449 2.476722 1.369566 2.458209 15 H 4.932470 4.230356 2.790641 2.160870 3.448099 16 H 4.871552 4.646137 3.467561 2.145285 2.699246 17 C 3.687914 2.452089 1.363529 2.466204 3.763690 18 H 4.613499 3.458523 2.166873 2.778514 4.219647 19 H 4.051018 2.708425 2.148357 3.457360 4.637562 6 7 8 9 10 6 C 0.000000 7 H 2.181585 0.000000 8 H 3.434545 2.495590 0.000000 9 H 2.133719 4.306845 5.004845 0.000000 10 H 1.090063 2.462736 4.305323 2.491116 0.000000 11 S 4.671719 5.861791 4.886124 4.097156 5.555028 12 O 4.879917 5.589189 4.057746 4.830993 5.882206 13 O 4.437401 5.731371 5.307442 3.824297 5.117549 14 C 3.693098 5.314802 4.645869 2.660371 4.590172 15 H 4.604910 6.014526 4.935172 3.708465 5.559223 16 H 4.044442 5.930577 5.592407 2.442853 4.762425 17 C 4.213421 4.585994 2.653334 4.637832 5.302012 18 H 4.923845 5.570112 3.721202 4.923234 6.007278 19 H 4.863482 4.773481 2.456588 5.582784 5.925846 11 12 13 14 15 11 S 0.000000 12 O 1.445330 0.000000 13 O 1.424281 2.608562 0.000000 14 C 2.351700 2.892509 3.051086 0.000000 15 H 2.550705 2.779628 3.624804 1.083705 0.000000 16 H 2.816090 3.719719 3.188417 1.082487 1.801988 17 C 3.141099 2.143321 4.177708 2.895298 2.698782 18 H 3.051679 2.167386 4.315277 2.684620 2.097541 19 H 3.839875 2.574442 4.838342 3.962571 3.722972 16 17 18 19 16 H 0.000000 17 C 3.976306 0.000000 18 H 3.715098 1.084514 0.000000 19 H 5.039432 1.083016 1.809561 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6487516 0.8073765 0.6867713 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6978927695 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2_IRC.chk" B after Tr= 0.012934 0.005895 0.008286 Rot= 0.999984 -0.005552 -0.000729 0.000335 Ang= -0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.553480717343E-02 A.U. after 18 cycles NFock= 17 Conv=0.81D-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=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=3.77D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.52D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.12D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.04D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.00D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.33D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.47D-08 Max=1.99D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.80D-09 Max=4.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066150 -0.000146663 -0.000079555 2 6 -0.000113816 0.000090976 0.000047027 3 6 -0.000468350 -0.000008384 0.000172757 4 6 -0.000356983 0.000119772 0.000073711 5 6 0.000063799 -0.000033057 0.000014777 6 6 -0.000050715 -0.000013057 -0.000111206 7 1 0.000004359 -0.000016399 -0.000018932 8 1 -0.000021147 -0.000000431 -0.000008992 9 1 0.000000862 -0.000007352 -0.000008839 10 1 0.000004806 -0.000005301 -0.000013520 11 16 0.001135986 -0.000572684 -0.001529446 12 8 0.001658861 -0.000080604 -0.000836654 13 8 0.000206600 -0.000369707 -0.000122201 14 6 -0.000611285 0.000088679 0.001220471 15 1 -0.000069966 -0.000053771 -0.000006577 16 1 -0.000086578 0.000013049 0.000131249 17 6 -0.000873078 0.000841211 0.000966986 18 1 -0.000148011 0.000062046 -0.000104842 19 1 -0.000209193 0.000091674 0.000213786 ------------------------------------------------------------------- Cartesian Forces: Max 0.001658861 RMS 0.000468813 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 = 0.000003320 at pt 16 Maximum DWI gradient std dev = 0.073402161 at pt 26 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 0.26571 # 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 -2.820721 0.158467 -0.749173 2 6 0 -1.982935 1.183680 -0.479295 3 6 0 -0.808472 1.015301 0.377350 4 6 0 -0.532326 -0.325806 0.907182 5 6 0 -1.470864 -1.394398 0.559709 6 6 0 -2.556427 -1.163996 -0.212173 7 1 0 -3.702707 0.284668 -1.373530 8 1 0 -2.157078 2.181585 -0.883027 9 1 0 -1.256432 -2.386369 0.956628 10 1 0 -3.260512 -1.958386 -0.459853 11 16 0 2.033714 -0.272325 -0.283505 12 8 0 1.757791 1.132522 -0.443948 13 8 0 1.779142 -1.378727 -1.141162 14 6 0 0.613942 -0.609835 1.593877 15 1 0 1.204563 0.143208 2.101627 16 1 0 0.850304 -1.614565 1.919392 17 6 0 0.055230 2.048461 0.568090 18 1 0 0.847832 2.052551 1.307657 19 1 0 -0.031371 2.986419 0.034025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351214 0.000000 3 C 2.460155 1.463406 0.000000 4 C 2.866144 2.511002 1.468178 0.000000 5 C 2.438581 2.826346 2.505727 1.464063 0.000000 6 C 1.451596 2.431426 2.855210 2.460183 1.351790 7 H 1.087956 2.136701 3.460636 3.952927 3.396734 8 H 2.133388 1.090477 2.183462 3.483055 3.916636 9 H 3.439905 3.915984 3.479596 2.184650 1.089739 10 H 2.181327 3.391925 3.944138 3.460795 2.135516 11 S 4.895709 4.276886 3.189472 2.829339 3.775199 12 O 4.690919 3.741243 2.697031 3.032641 4.221003 13 O 4.865733 4.599698 3.838359 3.263011 3.668207 14 C 4.228130 3.776044 2.478763 1.366073 2.455903 15 H 4.932565 4.231298 2.790338 2.159504 3.449587 16 H 4.872505 4.648776 3.470681 2.144093 2.699079 17 C 3.684881 2.449281 1.360067 2.469281 3.765941 18 H 4.612633 3.458523 2.164417 2.778812 4.221046 19 H 4.048602 2.705914 2.146407 3.461819 4.641125 6 7 8 9 10 6 C 0.000000 7 H 2.182049 0.000000 8 H 3.435468 2.495567 0.000000 9 H 2.133138 4.306778 5.006166 0.000000 10 H 1.090016 2.462039 4.305346 2.491169 0.000000 11 S 4.676490 5.865571 4.893244 4.102703 5.559022 12 O 4.892872 5.603571 4.076705 4.840428 5.893838 13 O 4.439176 5.733371 5.313782 3.825020 5.118427 14 C 3.690549 5.314047 4.648186 2.657152 4.587787 15 H 4.605160 6.014817 4.935967 3.710294 5.560105 16 H 4.043810 5.931301 5.595414 2.441502 4.762124 17 C 4.213009 4.582896 2.649107 4.641027 5.301474 18 H 4.923925 5.569701 3.720918 4.924952 6.007511 19 H 4.864408 4.770678 2.450994 5.587380 5.926412 11 12 13 14 15 11 S 0.000000 12 O 1.440649 0.000000 13 O 1.422853 2.606326 0.000000 14 C 2.377862 2.914950 3.070721 0.000000 15 H 2.559104 2.786531 3.627962 1.083382 0.000000 16 H 2.838102 3.735692 3.207078 1.082271 1.802353 17 C 3.166332 2.182173 4.199885 2.903607 2.702349 18 H 3.056658 2.177751 4.317143 2.687922 2.098388 19 H 3.871022 2.620399 4.869653 3.972733 3.726440 16 17 18 19 16 H 0.000000 17 C 3.984460 0.000000 18 H 3.717790 1.084064 0.000000 19 H 5.049853 1.082816 1.807553 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6396119 0.8037537 0.6844557 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3050827723 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2_IRC.chk" B after Tr= -0.000391 0.000184 0.000271 Rot= 1.000000 -0.000031 0.000032 -0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.585156377093E-02 A.U. after 15 cycles NFock= 14 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=1.42D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.43D-05 Max=6.55D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.39D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-06 Max=8.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.93D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.61D-07 Max=5.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.20D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.25D-08 Max=1.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.43D-09 Max=3.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000083589 -0.000131641 -0.000139163 2 6 -0.000307024 0.000087551 0.000049455 3 6 -0.000533857 0.000216287 0.000316516 4 6 -0.000347335 0.000140394 0.000271896 5 6 -0.000001201 -0.000061680 -0.000033283 6 6 -0.000010002 -0.000095445 -0.000142413 7 1 0.000005787 -0.000024949 -0.000028957 8 1 -0.000035969 0.000000281 -0.000007795 9 1 0.000003539 -0.000008965 -0.000014255 10 1 0.000008958 -0.000011009 -0.000022864 11 16 0.001770411 -0.000644512 -0.002446097 12 8 0.002651531 -0.000391784 -0.001229657 13 8 0.000331133 -0.000593696 -0.000202188 14 6 -0.001195063 0.000186817 0.001782712 15 1 -0.000063492 -0.000022926 0.000004051 16 1 -0.000125945 0.000025228 0.000191617 17 6 -0.001667312 0.001155256 0.001449672 18 1 -0.000111840 0.000059257 -0.000097770 19 1 -0.000288729 0.000115536 0.000298525 ------------------------------------------------------------------- Cartesian Forces: Max 0.002651531 RMS 0.000733788 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 = 0.000001792 at pt 14 Maximum DWI gradient std dev = 0.039908618 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 0.53139 # 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 -2.821260 0.158029 -0.750382 2 6 0 -1.986194 1.184049 -0.479124 3 6 0 -0.811535 1.018638 0.380129 4 6 0 -0.533756 -0.325210 0.910325 5 6 0 -1.471505 -1.394998 0.559051 6 6 0 -2.556088 -1.165239 -0.213056 7 1 0 -3.702370 0.282338 -1.376457 8 1 0 -2.160731 2.181739 -0.883315 9 1 0 -1.256037 -2.387038 0.955380 10 1 0 -3.259546 -1.959672 -0.462174 11 16 0 2.039040 -0.273763 -0.290942 12 8 0 1.774002 1.129128 -0.451073 13 8 0 1.781160 -1.382417 -1.142466 14 6 0 0.602776 -0.608169 1.607695 15 1 0 1.202969 0.145891 2.101901 16 1 0 0.839656 -1.611800 1.935563 17 6 0 0.039912 2.056599 0.579581 18 1 0 0.846715 2.054803 1.303115 19 1 0 -0.056640 3.000098 0.057486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350420 0.000000 3 C 2.461239 1.464753 0.000000 4 C 2.867777 2.513565 1.471120 0.000000 5 C 2.438923 2.827401 2.508628 1.465338 0.000000 6 C 1.452609 2.432021 2.857386 2.461191 1.351022 7 H 1.088016 2.136247 3.461887 3.954567 3.396529 8 H 2.132926 1.090513 2.183901 3.485539 3.917716 9 H 3.440481 3.917090 3.482402 2.185145 1.089791 10 H 2.181700 3.391857 3.946209 3.461958 2.135146 11 S 4.901024 4.285223 3.201002 2.839888 3.782008 12 O 4.706277 3.760701 2.718107 3.048646 4.233778 13 O 4.869185 4.606487 3.847782 3.269628 3.670851 14 C 4.227482 3.777515 2.480664 1.363119 2.453853 15 H 4.932553 4.232047 2.790056 2.158240 3.450729 16 H 4.873284 4.651120 3.473473 2.143056 2.698750 17 C 3.682346 2.446897 1.357242 2.472144 3.768066 18 H 4.611793 3.458317 2.162252 2.779288 4.222428 19 H 4.046373 2.703546 2.144796 3.465926 4.644382 6 7 8 9 10 6 C 0.000000 7 H 2.182417 0.000000 8 H 3.436250 2.495509 0.000000 9 H 2.132643 4.306690 5.007294 0.000000 10 H 1.089971 2.461426 4.305350 2.491215 0.000000 11 S 4.681453 5.869530 4.900864 4.108136 5.562969 12 O 4.906165 5.618188 4.095966 4.850017 5.905710 13 O 4.441023 5.735439 5.320608 3.825544 5.119056 14 C 3.688344 5.313421 4.650342 2.654256 4.585679 15 H 4.605279 6.014976 4.936665 3.711731 5.560748 16 H 4.043150 5.931883 5.598155 2.440017 4.761682 17 C 4.212805 4.580257 2.645477 4.643987 5.301142 18 H 4.924074 5.569193 3.720392 4.926706 6.007797 19 H 4.865230 4.767993 2.445816 5.591601 5.926886 11 12 13 14 15 11 S 0.000000 12 O 1.436659 0.000000 13 O 1.421516 2.604983 0.000000 14 C 2.404060 2.937430 3.090539 0.000000 15 H 2.569206 2.794729 3.632622 1.083086 0.000000 16 H 2.861153 3.752563 3.226966 1.082075 1.802538 17 C 3.191380 2.220251 4.221874 2.911154 2.705728 18 H 3.063474 2.189499 4.320709 2.691410 2.099743 19 H 3.902748 2.666535 4.901411 3.982156 3.729979 16 17 18 19 16 H 0.000000 17 C 3.991921 0.000000 18 H 3.720755 1.083714 0.000000 19 H 5.059657 1.082634 1.805886 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6304836 0.8000305 0.6820648 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9052584930 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2_IRC.chk" B after Tr= -0.000425 0.000194 0.000307 Rot= 1.000000 -0.000033 0.000039 -0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.627735019782E-02 A.U. after 15 cycles NFock= 14 Conv=0.34D-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=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.35D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.90D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.81D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=4.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.02D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.07D-09 Max=2.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109555 -0.000149427 -0.000178386 2 6 -0.000443490 0.000090327 0.000093689 3 6 -0.000632267 0.000321506 0.000416059 4 6 -0.000400428 0.000183451 0.000373370 5 6 -0.000033631 -0.000057008 -0.000050490 6 6 0.000008646 -0.000141185 -0.000188317 7 1 0.000007033 -0.000031120 -0.000037649 8 1 -0.000049204 0.000001016 -0.000002087 9 1 0.000005925 -0.000007813 -0.000017037 10 1 0.000014719 -0.000016822 -0.000032560 11 16 0.002189299 -0.000767867 -0.003006229 12 8 0.003221362 -0.000470042 -0.001406725 13 8 0.000412074 -0.000772750 -0.000267667 14 6 -0.001492084 0.000303063 0.002085359 15 1 -0.000070809 -0.000003454 0.000018790 16 1 -0.000153064 0.000040079 0.000229760 17 6 -0.002031083 0.001286561 0.001705320 18 1 -0.000110428 0.000065062 -0.000081845 19 1 -0.000333015 0.000126423 0.000346645 ------------------------------------------------------------------- Cartesian Forces: Max 0.003221362 RMS 0.000887567 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 = 0.000001224 at pt 14 Maximum DWI gradient std dev = 0.022595951 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 0.79710 # 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 -2.821934 0.157404 -0.751646 2 6 0 -1.989760 1.184451 -0.478582 3 6 0 -0.815086 1.021838 0.383104 4 6 0 -0.535628 -0.324305 0.913480 5 6 0 -1.472150 -1.395422 0.558464 6 6 0 -2.555736 -1.166514 -0.214193 7 1 0 -3.702011 0.279865 -1.379631 8 1 0 -2.164909 2.181939 -0.883082 9 1 0 -1.255503 -2.387530 0.954102 10 1 0 -3.258220 -1.961229 -0.464963 11 16 0 2.044579 -0.275409 -0.298571 12 8 0 1.790388 1.126154 -0.457902 13 8 0 1.783265 -1.386418 -1.143893 14 6 0 0.591756 -0.605932 1.621340 15 1 0 1.200320 0.148994 2.103191 16 1 0 0.828430 -1.608353 1.952441 17 6 0 0.025124 2.064334 0.590935 18 1 0 0.844382 2.057607 1.299831 19 1 0 -0.081808 3.013233 0.081115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349779 0.000000 3 C 2.462183 1.465881 0.000000 4 C 2.869126 2.515688 1.473600 0.000000 5 C 2.439175 2.828274 2.511101 1.466424 0.000000 6 C 1.453436 2.432544 2.859285 2.462072 1.350391 7 H 1.088070 2.135876 3.462960 3.955927 3.396333 8 H 2.132534 1.090541 2.184282 3.487615 3.918608 9 H 3.440926 3.918006 3.484795 2.185581 1.089836 10 H 2.182004 3.391826 3.948014 3.462966 2.134851 11 S 4.906684 4.294122 3.213287 2.851127 3.788973 12 O 4.722105 3.780654 2.739830 3.065106 4.246822 13 O 4.872895 4.613862 3.857829 3.276909 3.673667 14 C 4.226940 3.778806 2.482351 1.360652 2.452082 15 H 4.932413 4.232534 2.789698 2.157068 3.451594 16 H 4.873924 4.653152 3.475897 2.142165 2.698366 17 C 3.680305 2.444958 1.354971 2.474688 3.769987 18 H 4.610987 3.457964 2.160333 2.779784 4.223666 19 H 4.044446 2.701478 2.143490 3.469575 4.647274 6 7 8 9 10 6 C 0.000000 7 H 2.182705 0.000000 8 H 3.436902 2.495422 0.000000 9 H 2.132228 4.306588 5.008225 0.000000 10 H 1.089928 2.460908 4.305345 2.491256 0.000000 11 S 4.686586 5.873696 4.909175 4.113488 5.566808 12 O 4.919809 5.633137 4.115804 4.859751 5.917806 13 O 4.442931 5.737623 5.328159 3.825953 5.119368 14 C 3.686481 5.312899 4.652264 2.651729 4.583864 15 H 4.605300 6.014983 4.937152 3.712873 5.561209 16 H 4.042536 5.932365 5.600588 2.438560 4.761205 17 C 4.212772 4.578100 2.642500 4.646611 5.300984 18 H 4.924228 5.568624 3.719732 4.928315 6.008068 19 H 4.865985 4.765601 2.441319 5.595347 5.927316 11 12 13 14 15 11 S 0.000000 12 O 1.433310 0.000000 13 O 1.420279 2.604544 0.000000 14 C 2.430226 2.959744 3.110525 0.000000 15 H 2.580960 2.803965 3.638800 1.082794 0.000000 16 H 2.884928 3.769966 3.247806 1.081892 1.802580 17 C 3.216180 2.257520 4.243628 2.917726 2.708604 18 H 3.072186 2.202761 4.326037 2.694740 2.101162 19 H 3.934571 2.712329 4.933160 3.990531 3.733164 16 17 18 19 16 H 0.000000 17 C 3.998453 0.000000 18 H 3.723629 1.083403 0.000000 19 H 5.068476 1.082478 1.804527 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6214217 0.7961983 0.6795909 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4993302975 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2_IRC.chk" B after Tr= -0.000453 0.000205 0.000339 Rot= 1.000000 -0.000033 0.000045 -0.000060 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.675835582467E-02 A.U. after 14 cycles NFock= 13 Conv=0.99D-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=1.43D-02 Max=1.45D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=9.66D-08 Max=9.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.81D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.73D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000133343 -0.000166664 -0.000201105 2 6 -0.000546858 0.000091658 0.000148907 3 6 -0.000711662 0.000375828 0.000483315 4 6 -0.000451524 0.000226453 0.000434624 5 6 -0.000054416 -0.000037908 -0.000054551 6 6 0.000026184 -0.000170701 -0.000232898 7 1 0.000007497 -0.000034852 -0.000043026 8 1 -0.000060272 0.000002057 0.000005978 9 1 0.000008165 -0.000005422 -0.000018082 10 1 0.000020942 -0.000021743 -0.000041169 11 16 0.002421536 -0.000856626 -0.003293294 12 8 0.003499882 -0.000481865 -0.001437346 13 8 0.000460148 -0.000884679 -0.000313958 14 6 -0.001621981 0.000414631 0.002182816 15 1 -0.000078438 0.000013667 0.000033453 16 1 -0.000167019 0.000053517 0.000247629 17 6 -0.002163444 0.001291469 0.001794804 18 1 -0.000110134 0.000068522 -0.000058698 19 1 -0.000345263 0.000122658 0.000362602 ------------------------------------------------------------------- Cartesian Forces: Max 0.003499882 RMS 0.000959245 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 = 0.000000839 at pt 33 Maximum DWI gradient std dev = 0.015879933 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 1.06282 # 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 -2.822751 0.156619 -0.752957 2 6 0 -1.993677 1.184896 -0.477668 3 6 0 -0.819123 1.024951 0.386291 4 6 0 -0.537923 -0.323101 0.916698 5 6 0 -1.472804 -1.395676 0.557945 6 6 0 -2.555335 -1.167837 -0.215595 7 1 0 -3.701669 0.277254 -1.382998 8 1 0 -2.169688 2.182221 -0.882253 9 1 0 -1.254840 -2.387839 0.952828 10 1 0 -3.256493 -1.963065 -0.468263 11 16 0 2.050310 -0.277245 -0.306354 12 8 0 1.806975 1.123476 -0.464421 13 8 0 1.785462 -1.390667 -1.145447 14 6 0 0.580889 -0.603115 1.634735 15 1 0 1.196732 0.152601 2.105340 16 1 0 0.816862 -1.604224 1.969721 17 6 0 0.010809 2.071658 0.602121 18 1 0 0.840955 2.060803 1.297767 19 1 0 -0.106510 3.025651 0.104537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349260 0.000000 3 C 2.463008 1.466828 0.000000 4 C 2.870247 2.517445 1.475685 0.000000 5 C 2.439353 2.828985 2.513204 1.467353 0.000000 6 C 1.454115 2.433001 2.860946 2.462847 1.349870 7 H 1.088119 2.135573 3.463886 3.957059 3.396145 8 H 2.132199 1.090562 2.184606 3.489343 3.919332 9 H 3.441266 3.918754 3.486824 2.185959 1.089875 10 H 2.182256 3.391821 3.949591 3.463845 2.134615 11 S 4.912679 4.303607 3.226316 2.863025 3.796081 12 O 4.738399 3.801171 2.762211 3.081983 4.260082 13 O 4.876860 4.621834 3.868500 3.284853 3.676665 14 C 4.226468 3.779897 2.483796 1.358575 2.450568 15 H 4.932152 4.232762 2.789228 2.155966 3.452248 16 H 4.874456 4.654893 3.477967 2.141396 2.697994 17 C 3.678678 2.443411 1.353132 2.476880 3.771666 18 H 4.610220 3.457531 2.158620 2.780201 4.224697 19 H 4.042847 2.699767 2.142430 3.472731 4.649782 6 7 8 9 10 6 C 0.000000 7 H 2.182934 0.000000 8 H 3.437447 2.495318 0.000000 9 H 2.131878 4.306481 5.008983 0.000000 10 H 1.089886 2.460478 4.305337 2.491294 0.000000 11 S 4.691839 5.878086 4.918232 4.118757 5.570490 12 O 4.933738 5.648454 4.136347 4.869561 5.930046 13 O 4.444861 5.739948 5.336479 3.826296 5.119328 14 C 3.684906 5.312445 4.653923 2.649554 4.582310 15 H 4.605247 6.014847 4.937394 3.713802 5.561536 16 H 4.041998 5.932774 5.602713 2.437226 4.760751 17 C 4.212847 4.576361 2.640106 4.648868 5.300940 18 H 4.924344 5.568032 3.719032 4.929681 6.008282 19 H 4.866680 4.763572 2.437588 5.598583 5.927713 11 12 13 14 15 11 S 0.000000 12 O 1.430459 0.000000 13 O 1.419130 2.604836 0.000000 14 C 2.456260 2.981753 3.130598 0.000000 15 H 2.594153 2.814012 3.646353 1.082514 0.000000 16 H 2.909087 3.787573 3.269260 1.081720 1.802533 17 C 3.240714 2.294073 4.265100 2.923302 2.710878 18 H 3.082565 2.217449 4.332901 2.697710 2.102377 19 H 3.966084 2.757428 4.964462 3.997745 3.735783 16 17 18 19 16 H 0.000000 17 C 4.004017 0.000000 18 H 3.726194 1.083136 0.000000 19 H 5.076147 1.082339 1.803446 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6124940 0.7922680 0.6770411 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0898378760 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2_IRC.chk" B after Tr= -0.000474 0.000213 0.000363 Rot= 1.000000 -0.000034 0.000050 -0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.725839168291E-02 A.U. after 14 cycles NFock= 13 Conv=0.88D-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=1.43D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.94D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.47D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.80D-08 Max=8.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.62D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.40D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000154078 -0.000179815 -0.000210617 2 6 -0.000623758 0.000093151 0.000204692 3 6 -0.000772015 0.000397744 0.000525579 4 6 -0.000495602 0.000264380 0.000469387 5 6 -0.000066601 -0.000013864 -0.000050639 6 6 0.000044298 -0.000188830 -0.000272951 7 1 0.000007107 -0.000036729 -0.000045442 8 1 -0.000069489 0.000003366 0.000015022 9 1 0.000009987 -0.000002592 -0.000017808 10 1 0.000027125 -0.000025607 -0.000048547 11 16 0.002517904 -0.000914512 -0.003380375 12 8 0.003582987 -0.000465657 -0.001380287 13 8 0.000483983 -0.000938059 -0.000346063 14 6 -0.001639587 0.000510109 0.002146318 15 1 -0.000084619 0.000028027 0.000045406 16 1 -0.000170037 0.000064422 0.000249660 17 6 -0.002151459 0.001223817 0.001776427 18 1 -0.000110620 0.000069282 -0.000034848 19 1 -0.000335524 0.000111367 0.000355083 ------------------------------------------------------------------- Cartesian Forces: Max 0.003582987 RMS 0.000975555 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= -0.0002776810 Current lowest Hessian eigenvalue = 0.0000112460 Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000564 at pt 67 Maximum DWI gradient std dev = 0.012446492 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 1.32856 # 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 -2.823718 0.155692 -0.754303 2 6 0 -1.997987 1.185395 -0.476375 3 6 0 -0.823651 1.028017 0.389701 4 6 0 -0.540628 -0.321604 0.920021 5 6 0 -1.473468 -1.395771 0.557496 6 6 0 -2.554850 -1.169222 -0.217277 7 1 0 -3.701390 0.274512 -1.386499 8 1 0 -2.175140 2.182614 -0.880762 9 1 0 -1.254055 -2.387966 0.951585 10 1 0 -3.254321 -1.965187 -0.472119 11 16 0 2.056220 -0.279262 -0.314245 12 8 0 1.823783 1.120992 -0.470625 13 8 0 1.787751 -1.395101 -1.147142 14 6 0 0.570190 -0.599723 1.647814 15 1 0 1.192307 0.156767 2.108206 16 1 0 0.805174 -1.599435 1.987119 17 6 0 -0.003081 2.078576 0.613099 18 1 0 0.836532 2.064271 1.296864 19 1 0 -0.130462 3.037253 0.127416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348838 0.000000 3 C 2.463730 1.467624 0.000000 4 C 2.871179 2.518900 1.477436 0.000000 5 C 2.439473 2.829563 2.514988 1.468145 0.000000 6 C 1.454677 2.433403 2.862400 2.463532 1.349438 7 H 1.088163 2.135326 3.464685 3.958005 3.395968 8 H 2.131915 1.090577 2.184878 3.490781 3.919919 9 H 3.441524 3.919364 3.488539 2.186282 1.089908 10 H 2.182469 3.391837 3.950969 3.464613 2.134426 11 S 4.919007 4.313711 3.240088 2.875557 3.803317 12 O 4.755160 3.822317 2.785267 3.099261 4.273522 13 O 4.881078 4.630410 3.879795 3.293465 3.679856 14 C 4.226042 3.780788 2.484990 1.356817 2.449291 15 H 4.931776 4.232743 2.788624 2.154922 3.452743 16 H 4.874907 4.656371 3.479700 2.140732 2.697687 17 C 3.677399 2.442207 1.351634 2.478713 3.773091 18 H 4.609490 3.457065 2.157076 2.780464 4.225478 19 H 4.041590 2.698442 2.141573 3.475396 4.651917 6 7 8 9 10 6 C 0.000000 7 H 2.183118 0.000000 8 H 3.437906 2.495208 0.000000 9 H 2.131582 4.306376 5.009600 0.000000 10 H 1.089846 2.460124 4.305331 2.491332 0.000000 11 S 4.697169 5.882726 4.928101 4.123940 5.573967 12 O 4.947898 5.664176 4.157721 4.879401 5.942360 13 O 4.446780 5.742435 5.345606 3.826620 5.118900 14 C 3.683581 5.312037 4.655312 2.647720 4.580992 15 H 4.605139 6.014574 4.937376 3.714583 5.561768 16 H 4.041560 5.933135 5.604543 2.436091 4.760370 17 C 4.212984 4.574990 2.638235 4.650753 5.300969 18 H 4.924385 5.567443 3.718364 4.930739 6.008403 19 H 4.867330 4.761954 2.434653 5.601314 5.928097 11 12 13 14 15 11 S 0.000000 12 O 1.428003 0.000000 13 O 1.418059 2.605705 0.000000 14 C 2.482067 3.003354 3.150692 0.000000 15 H 2.608589 2.824688 3.655153 1.082252 0.000000 16 H 2.933300 3.805100 3.291018 1.081558 1.802437 17 C 3.264978 2.329991 4.286252 2.927893 2.712498 18 H 3.094424 2.233485 4.341110 2.700179 2.103193 19 H 3.996988 2.801568 4.994978 4.003763 3.737706 16 17 18 19 16 H 0.000000 17 C 4.008612 0.000000 18 H 3.728294 1.082908 0.000000 19 H 5.082596 1.082209 1.802604 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6037506 0.7882485 0.6744190 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6785895541 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2_IRC.chk" B after Tr= -0.000488 0.000219 0.000379 Rot= 1.000000 -0.000033 0.000054 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775393360550E-02 A.U. after 14 cycles NFock= 13 Conv=0.76D-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=1.43D-02 Max=1.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=6.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.16D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.34D-08 Max=7.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.44D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=2.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000171113 -0.000187001 -0.000209546 2 6 -0.000679311 0.000094867 0.000254806 3 6 -0.000812985 0.000400526 0.000548428 4 6 -0.000528964 0.000294055 0.000486686 5 6 -0.000072802 0.000009600 -0.000042718 6 6 0.000063238 -0.000198908 -0.000306078 7 1 0.000005983 -0.000037197 -0.000045378 8 1 -0.000076963 0.000004772 0.000024009 9 1 0.000011339 0.000000189 -0.000016675 10 1 0.000032915 -0.000028333 -0.000054562 11 16 0.002518475 -0.000945703 -0.003323282 12 8 0.003537478 -0.000442919 -0.001275394 13 8 0.000489678 -0.000943313 -0.000368408 14 6 -0.001585675 0.000583170 0.002026532 15 1 -0.000088361 0.000039638 0.000053823 16 1 -0.000164647 0.000072145 0.000240023 17 6 -0.002056025 0.001119517 0.001689173 18 1 -0.000110005 0.000067621 -0.000013146 19 1 -0.000312256 0.000097272 0.000331706 ------------------------------------------------------------------- Cartesian Forces: Max 0.003537478 RMS 0.000955528 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 = 0.000000368 at pt 33 Maximum DWI gradient std dev = 0.010550538 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 1.59429 # 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 -2.824845 0.154642 -0.755668 2 6 0 -2.002726 1.185959 -0.474698 3 6 0 -0.828671 1.031072 0.393341 4 6 0 -0.543733 -0.319824 0.923480 5 6 0 -1.474143 -1.395719 0.557113 6 6 0 -2.554252 -1.170678 -0.219245 7 1 0 -3.701215 0.271643 -1.390074 8 1 0 -2.181330 2.183145 -0.878556 9 1 0 -1.253153 -2.387919 0.950387 10 1 0 -3.251667 -1.967596 -0.476568 11 16 0 2.062299 -0.281460 -0.322192 12 8 0 1.840830 1.118615 -0.476518 13 8 0 1.790128 -1.399655 -1.149000 14 6 0 0.559677 -0.595781 1.660518 15 1 0 1.187139 0.161517 2.111667 16 1 0 0.793570 -1.594030 2.004368 17 6 0 -0.016592 2.085113 0.623822 18 1 0 0.831211 2.067929 1.297030 19 1 0 -0.153477 3.048004 0.149464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348495 0.000000 3 C 2.464358 1.468294 0.000000 4 C 2.871955 2.520108 1.478904 0.000000 5 C 2.439551 2.830035 2.516499 1.468821 0.000000 6 C 1.455144 2.433758 2.863668 2.464134 1.349078 7 H 1.088202 2.135123 3.465373 3.958795 3.395804 8 H 2.131675 1.090587 2.185104 3.491978 3.920398 9 H 3.441723 3.919864 3.489983 2.186554 1.089937 10 H 2.182652 3.391868 3.952171 3.465283 2.134275 11 S 4.925674 4.324465 3.254601 2.888697 3.810666 12 O 4.772389 3.844147 2.809013 3.116929 4.287111 13 O 4.885543 4.639593 3.891703 3.302743 3.683246 14 C 4.225646 3.781488 2.485940 1.355320 2.448229 15 H 4.931296 4.232495 2.787878 2.153926 3.453121 16 H 4.875303 4.657615 3.481125 2.140163 2.697480 17 C 3.676411 2.441301 1.350406 2.480201 3.774267 18 H 4.608794 3.456601 2.155675 2.780535 4.225990 19 H 4.040670 2.697501 2.140882 3.477595 4.653709 6 7 8 9 10 6 C 0.000000 7 H 2.183267 0.000000 8 H 3.438297 2.495103 0.000000 9 H 2.131332 4.306279 5.010107 0.000000 10 H 1.089808 2.459834 4.305330 2.491371 0.000000 11 S 4.702536 5.887647 4.938846 4.129025 5.577196 12 O 4.962238 5.680336 4.180028 4.889231 5.954681 13 O 4.448653 5.745103 5.355565 3.826964 5.118048 14 C 3.682468 5.311660 4.656441 2.646205 4.579886 15 H 4.604987 6.014177 4.937105 3.715269 5.561931 16 H 4.041237 5.933470 5.606098 2.435203 4.760098 17 C 4.213153 4.573937 2.636824 4.652284 5.301039 18 H 4.924330 5.566872 3.717776 4.931462 6.008411 19 H 4.867950 4.760756 2.432488 5.603572 5.928485 11 12 13 14 15 11 S 0.000000 12 O 1.425859 0.000000 13 O 1.417056 2.607007 0.000000 14 C 2.507550 3.024472 3.170743 0.000000 15 H 2.624081 2.835852 3.665079 1.082009 0.000000 16 H 2.957261 3.822302 3.312799 1.081406 1.802319 17 C 3.288981 2.365351 4.307057 2.931555 2.713462 18 H 3.107584 2.250778 4.350485 2.702074 2.103503 19 H 4.027089 2.844583 5.024467 4.008620 3.738890 16 17 18 19 16 H 0.000000 17 C 4.012276 0.000000 18 H 3.729837 1.082717 0.000000 19 H 5.087832 1.082086 1.801961 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5952293 0.7841488 0.6717264 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2669361550 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2_IRC.chk" B after Tr= -0.000497 0.000224 0.000388 Rot= 1.000000 -0.000032 0.000056 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.823029891353E-02 A.U. after 14 cycles NFock= 13 Conv=0.69D-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=1.43D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.25D-06 Max=6.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.89D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.88D-08 Max=6.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.34D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.54D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000184405 -0.000188180 -0.000200116 2 6 -0.000717080 0.000096425 0.000296410 3 6 -0.000835658 0.000392086 0.000555895 4 6 -0.000550350 0.000314508 0.000491248 5 6 -0.000074660 0.000029849 -0.000033603 6 6 0.000081999 -0.000202984 -0.000330886 7 1 0.000004336 -0.000036617 -0.000043412 8 1 -0.000082732 0.000006048 0.000032213 9 1 0.000012289 0.000002659 -0.000015122 10 1 0.000038051 -0.000029918 -0.000059093 11 16 0.002454639 -0.000956279 -0.003165425 12 8 0.003409870 -0.000422198 -0.001149012 13 8 0.000481759 -0.000911933 -0.000384554 14 6 -0.001488630 0.000631632 0.001859715 15 1 -0.000089555 0.000048438 0.000058852 16 1 -0.000153487 0.000076533 0.000222633 17 6 -0.001916389 0.001002287 0.001560434 18 1 -0.000107812 0.000064374 0.000004728 19 1 -0.000282184 0.000083271 0.000299093 ------------------------------------------------------------------- Cartesian Forces: Max 0.003409870 RMS 0.000912626 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 = 0.000000229 at pt 33 Maximum DWI gradient std dev = 0.009169740 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 1.86002 # 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 -2.826144 0.153487 -0.757029 2 6 0 -2.007922 1.186598 -0.472636 3 6 0 -0.834180 1.034143 0.397209 4 6 0 -0.547223 -0.317774 0.927094 5 6 0 -1.474824 -1.395531 0.556794 6 6 0 -2.553519 -1.172209 -0.221502 7 1 0 -3.701187 0.268657 -1.393659 8 1 0 -2.188312 2.183830 -0.875601 9 1 0 -1.252133 -2.387706 0.949241 10 1 0 -3.248504 -1.970290 -0.481631 11 16 0 2.068540 -0.283842 -0.330131 12 8 0 1.858126 1.116272 -0.482112 13 8 0 1.792586 -1.404262 -1.151044 14 6 0 0.549370 -0.591326 1.672799 15 1 0 1.181318 0.166843 2.115619 16 1 0 0.782222 -1.588074 2.021231 17 6 0 -0.029769 2.091310 0.634238 18 1 0 0.825090 2.071733 1.298138 19 1 0 -0.175458 3.057923 0.170457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348216 0.000000 3 C 2.464902 1.468857 0.000000 4 C 2.872601 2.521115 1.480136 0.000000 5 C 2.439601 2.830426 2.517778 1.469397 0.000000 6 C 1.455535 2.434074 2.864772 2.464661 1.348777 7 H 1.088238 2.134958 3.465964 3.959455 3.395656 8 H 2.131474 1.090592 2.185291 3.492979 3.920796 9 H 3.441878 3.920281 3.491200 2.186780 1.089962 10 H 2.182810 3.391913 3.953219 3.465867 2.134154 11 S 4.932690 4.335902 3.269846 2.902410 3.818104 12 O 4.790086 3.866700 2.833454 3.134973 4.300819 13 O 4.890245 4.649372 3.904204 3.312676 3.686836 14 C 4.225270 3.782017 2.486663 1.354039 2.447361 15 H 4.930724 4.232046 2.787001 2.152974 3.453410 16 H 4.875661 4.658656 3.482273 2.139678 2.697389 17 C 3.675663 2.440648 1.349393 2.481373 3.775214 18 H 4.608133 3.456162 2.154401 2.780406 4.226241 19 H 4.040064 2.696914 2.140331 3.479373 4.655197 6 7 8 9 10 6 C 0.000000 7 H 2.183389 0.000000 8 H 3.438636 2.495007 0.000000 9 H 2.131121 4.306194 5.010530 0.000000 10 H 1.089772 2.459594 4.305337 2.491410 0.000000 11 S 4.707911 5.892885 4.950529 4.133994 5.580145 12 O 4.976714 5.696958 4.203353 4.899015 5.966954 13 O 4.450452 5.747962 5.366360 3.827359 5.116746 14 C 3.681538 5.311306 4.657332 2.644982 4.578969 15 H 4.604802 6.013672 4.936602 3.715891 5.562047 16 H 4.041035 5.933791 5.607403 2.434579 4.759953 17 C 4.213332 4.573154 2.635808 4.653492 5.301133 18 H 4.924171 5.566330 3.717297 4.931854 6.008302 19 H 4.868555 4.759961 2.431020 5.605409 5.928892 11 12 13 14 15 11 S 0.000000 12 O 1.423971 0.000000 13 O 1.416118 2.608613 0.000000 14 C 2.532617 3.045057 3.190696 0.000000 15 H 2.640449 2.847401 3.676019 1.081790 0.000000 16 H 2.980694 3.838982 3.334360 1.081263 1.802198 17 C 3.312741 2.400226 4.327498 2.934374 2.713816 18 H 3.121884 2.269220 4.360859 2.703383 2.103278 19 H 4.056293 2.886403 5.052788 4.012409 3.739364 16 17 18 19 16 H 0.000000 17 C 4.015090 0.000000 18 H 3.730802 1.082557 0.000000 19 H 5.091935 1.081969 1.801480 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5869586 0.7799781 0.6689639 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8558809084 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2_IRC.chk" B after Tr= -0.000502 0.000228 0.000390 Rot= 1.000000 -0.000031 0.000058 -0.000071 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.867895183779E-02 A.U. after 14 cycles NFock= 13 Conv=0.57D-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=1.43D-02 Max=1.64D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.65D-07 Max=3.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.92D-08 Max=5.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.27D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.21D-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 -0.000194298 -0.000184212 -0.000184253 2 6 -0.000739763 0.000097272 0.000328560 3 6 -0.000841761 0.000377148 0.000550954 4 6 -0.000559599 0.000326078 0.000485345 5 6 -0.000073096 0.000045956 -0.000025363 6 6 0.000099142 -0.000202272 -0.000346679 7 1 0.000002357 -0.000035289 -0.000040090 8 1 -0.000086848 0.000006996 0.000039205 9 1 0.000012960 0.000004709 -0.000013510 10 1 0.000042326 -0.000030415 -0.000062028 11 16 0.002349891 -0.000951775 -0.002941154 12 8 0.003232704 -0.000406157 -0.001017621 13 8 0.000463854 -0.000854709 -0.000396716 14 6 -0.001368304 0.000656298 0.001671236 15 1 -0.000088487 0.000054510 0.000061049 16 1 -0.000138923 0.000077807 0.000200813 17 6 -0.001757916 0.000886845 0.001409723 18 1 -0.000104085 0.000060395 0.000018094 19 1 -0.000250156 0.000070816 0.000262436 ------------------------------------------------------------------- Cartesian Forces: Max 0.003232704 RMS 0.000856363 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 = 0.000000132 at pt 33 Maximum DWI gradient std dev = 0.008099499 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 2.12576 # 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 -2.827626 0.152241 -0.758360 2 6 0 -2.013597 1.187319 -0.470185 3 6 0 -0.840166 1.037254 0.401296 4 6 0 -0.551074 -0.315466 0.930865 5 6 0 -1.475502 -1.395219 0.556527 6 6 0 -2.552636 -1.173816 -0.224039 7 1 0 -3.701346 0.265563 -1.397190 8 1 0 -2.196126 2.184676 -0.871877 9 1 0 -1.250985 -2.387338 0.948134 10 1 0 -3.244820 -1.973256 -0.487304 11 16 0 2.074939 -0.286416 -0.337995 12 8 0 1.875675 1.113899 -0.487418 13 8 0 1.795114 -1.408859 -1.153305 14 6 0 0.539292 -0.586412 1.684613 15 1 0 1.174928 0.172714 2.119974 16 1 0 0.771267 -1.581645 2.037511 17 6 0 -0.042658 2.097220 0.644290 18 1 0 0.818264 2.075676 1.300033 19 1 0 -0.196400 3.067072 0.190234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347989 0.000000 3 C 2.465370 1.469333 0.000000 4 C 2.873138 2.521959 1.481171 0.000000 5 C 2.439631 2.830757 2.518863 1.469885 0.000000 6 C 1.455866 2.434360 2.865733 2.465120 1.348525 7 H 1.088270 2.134823 3.466470 3.960006 3.395525 8 H 2.131307 1.090594 2.185446 3.493821 3.921133 9 H 3.442003 3.920635 3.492225 2.186967 1.089984 10 H 2.182948 3.391967 3.954130 3.466373 2.134056 11 S 4.940069 4.348045 3.285801 2.916641 3.825604 12 O 4.808247 3.890004 2.858581 3.153368 4.314613 13 O 4.895176 4.659729 3.917263 3.323232 3.690615 14 C 4.224910 3.782396 2.487186 1.352940 2.446660 15 H 4.930078 4.231435 2.786016 2.152065 3.453631 16 H 4.875991 4.659524 3.483180 2.139266 2.697413 17 C 3.675108 2.440200 1.348552 2.482271 3.775960 18 H 4.607505 3.455761 2.153239 2.780096 4.226260 19 H 4.039731 2.696633 2.139894 3.480789 4.656428 6 7 8 9 10 6 C 0.000000 7 H 2.183491 0.000000 8 H 3.438933 2.494922 0.000000 9 H 2.130944 4.306124 5.010893 0.000000 10 H 1.089740 2.459395 4.305352 2.491451 0.000000 11 S 4.713270 5.898479 4.963197 4.138813 5.582792 12 O 4.991287 5.714064 4.227758 4.908715 5.979131 13 O 4.452158 5.751021 5.377982 3.827818 5.114982 14 C 3.680763 5.310969 4.658013 2.644018 4.578217 15 H 4.604593 6.013079 4.935906 3.716468 5.562128 16 H 4.040948 5.934106 5.608488 2.434211 4.759937 17 C 4.213509 4.572593 2.635116 4.654421 5.301238 18 H 4.923917 5.565824 3.716937 4.931949 6.008084 19 H 4.869148 4.759519 2.430146 5.606885 5.929320 11 12 13 14 15 11 S 0.000000 12 O 1.422293 0.000000 13 O 1.415242 2.610403 0.000000 14 C 2.557176 3.065077 3.210496 0.000000 15 H 2.657523 2.859261 3.687867 1.081594 0.000000 16 H 3.003366 3.854990 3.355507 1.081128 1.802088 17 C 3.336288 2.434684 4.347567 2.936463 2.713647 18 H 3.137172 2.288693 4.372080 2.704152 2.102565 19 H 4.084592 2.927045 5.079880 4.015265 3.739217 16 17 18 19 16 H 0.000000 17 C 4.017162 0.000000 18 H 3.731231 1.082427 0.000000 19 H 5.095035 1.081858 1.801128 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5789611 0.7757456 0.6661317 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4461950380 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2_IRC.chk" B after Tr= -0.000504 0.000232 0.000386 Rot= 1.000000 -0.000030 0.000058 -0.000073 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.909557388769E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-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=1.44D-02 Max=1.69D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.80D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.25D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-09 Max=1.91D-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 -0.000201413 -0.000176239 -0.000163602 2 6 -0.000749649 0.000096909 0.000351276 3 6 -0.000833395 0.000358615 0.000535872 4 6 -0.000557193 0.000329733 0.000470257 5 6 -0.000068619 0.000057927 -0.000019517 6 6 0.000113309 -0.000197652 -0.000353305 7 1 0.000000198 -0.000033452 -0.000035873 8 1 -0.000089389 0.000007482 0.000044763 9 1 0.000013486 0.000006320 -0.000012125 10 1 0.000045590 -0.000029922 -0.000063309 11 16 0.002221284 -0.000936528 -0.002677709 12 8 0.003028784 -0.000394639 -0.000890749 13 8 0.000438975 -0.000781265 -0.000406016 14 6 -0.001238411 0.000660104 0.001478275 15 1 -0.000085629 0.000058064 0.000061067 16 1 -0.000122883 0.000076481 0.000177175 17 6 -0.001596579 0.000781320 0.001251025 18 1 -0.000099172 0.000056346 0.000026978 19 1 -0.000219293 0.000060396 0.000225515 ------------------------------------------------------------------- Cartesian Forces: Max 0.003028784 RMS 0.000793428 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 = 0.000000064 at pt 33 Maximum DWI gradient std dev = 0.007247206 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 2.39149 # 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 -2.829309 0.150921 -0.759629 2 6 0 -2.019766 1.188122 -0.467348 3 6 0 -0.846608 1.040420 0.405584 4 6 0 -0.555253 -0.312917 0.934775 5 6 0 -1.476162 -1.394795 0.556292 6 6 0 -2.551599 -1.175493 -0.226836 7 1 0 -3.701737 0.262374 -1.400600 8 1 0 -2.204796 2.185683 -0.867383 9 1 0 -1.249689 -2.386828 0.947041 10 1 0 -3.240624 -1.976475 -0.493556 11 16 0 2.081491 -0.289190 -0.345715 12 8 0 1.893476 1.111444 -0.492452 13 8 0 1.797699 -1.413383 -1.155811 14 6 0 0.529463 -0.581096 1.695928 15 1 0 1.168051 0.179079 2.124658 16 1 0 0.760806 -1.574832 2.053049 17 6 0 -0.055307 2.102902 0.653927 18 1 0 0.810826 2.079777 1.302540 19 1 0 -0.216366 3.075538 0.208700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347803 0.000000 3 C 2.465772 1.469736 0.000000 4 C 2.873583 2.522670 1.482043 0.000000 5 C 2.439650 2.831042 2.519786 1.470300 0.000000 6 C 1.456148 2.434619 2.866569 2.465517 1.348313 7 H 1.088300 2.134712 3.466903 3.960467 3.395412 8 H 2.131169 1.090593 2.185577 3.494533 3.921425 9 H 3.442106 3.920941 3.493091 2.187122 1.090002 10 H 2.183069 3.392028 3.954924 3.466810 2.133977 11 S 4.947826 4.360912 3.302436 2.931321 3.833129 12 O 4.826872 3.914074 2.884367 3.172074 4.328459 13 O 4.900328 4.670637 3.930835 3.334361 3.694564 14 C 4.224566 3.782653 2.487544 1.351992 2.446100 15 H 4.929381 4.230702 2.784956 2.151200 3.453797 16 H 4.876300 4.660246 3.483886 2.138920 2.697539 17 C 3.674705 2.439914 1.347850 2.482942 3.776539 18 H 4.606909 3.455403 2.152181 2.779642 4.226092 19 H 4.039618 2.696596 2.139550 3.481904 4.657443 6 7 8 9 10 6 C 0.000000 7 H 2.183576 0.000000 8 H 3.439197 2.494848 0.000000 9 H 2.130795 4.306069 5.011209 0.000000 10 H 1.089710 2.459228 4.305374 2.491491 0.000000 11 S 4.718600 5.904468 4.976886 4.143437 5.585132 12 O 5.005929 5.731672 4.253281 4.918286 5.991179 13 O 4.453760 5.754292 5.390402 3.828336 5.112764 14 C 3.680118 5.310648 4.658519 2.643271 4.577606 15 H 4.604366 6.012422 4.935065 3.717006 5.562183 16 H 4.040962 5.934417 5.609384 2.434067 4.760037 17 C 4.213679 4.572207 2.634680 4.655120 5.301347 18 H 4.923584 5.565353 3.716687 4.931802 6.007778 19 H 4.869730 4.759364 2.429743 5.608061 5.929767 11 12 13 14 15 11 S 0.000000 12 O 1.420794 0.000000 13 O 1.414427 2.612273 0.000000 14 C 2.581145 3.084515 3.230099 0.000000 15 H 2.675143 2.871378 3.700523 1.081421 0.000000 16 H 3.025088 3.870219 3.376092 1.081002 1.801993 17 C 3.359657 2.468791 4.367270 2.937953 2.713070 18 H 3.153307 2.309069 4.384015 2.704472 2.101462 19 H 4.112046 2.966600 5.105758 4.017348 3.738581 16 17 18 19 16 H 0.000000 17 C 4.018620 0.000000 18 H 3.731211 1.082322 0.000000 19 H 5.097296 1.081752 1.800875 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5712555 0.7714614 0.6632297 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0384988349 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2_IRC.chk" B after Tr= -0.000504 0.000236 0.000378 Rot= 1.000000 -0.000028 0.000058 -0.000075 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.947867983967E-02 A.U. after 14 cycles NFock= 13 Conv=0.50D-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=1.44D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.38D-08 Max=6.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=9.79D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.49D-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 -0.000206521 -0.000165423 -0.000139537 2 6 -0.000748769 0.000095038 0.000365022 3 6 -0.000812930 0.000338284 0.000512570 4 6 -0.000544201 0.000326771 0.000447026 5 6 -0.000061503 0.000066187 -0.000017018 6 6 0.000123477 -0.000189813 -0.000351154 7 1 -0.000002053 -0.000031300 -0.000031112 8 1 -0.000090471 0.000007441 0.000048818 9 1 0.000014015 0.000007520 -0.000011164 10 1 0.000047755 -0.000028581 -0.000062964 11 16 0.002080716 -0.000913731 -0.002396616 12 8 0.002813996 -0.000386442 -0.000773181 13 8 0.000409719 -0.000699545 -0.000412654 14 6 -0.001108187 0.000647216 0.001291886 15 1 -0.000081506 0.000059462 0.000059514 16 1 -0.000106790 0.000073216 0.000153615 17 6 -0.001441932 0.000689151 0.001094219 18 1 -0.000093501 0.000052612 0.000031923 19 1 -0.000191313 0.000051938 0.000190809 ------------------------------------------------------------------- Cartesian Forces: Max 0.002813996 RMS 0.000728459 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 = 0.000000021 at pt 25 Maximum DWI gradient std dev = 0.006576295 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 2.65723 # 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 -2.831212 0.149542 -0.760797 2 6 0 -2.026432 1.189005 -0.464135 3 6 0 -0.853476 1.043654 0.410040 4 6 0 -0.559716 -0.310143 0.938789 5 6 0 -1.476781 -1.394267 0.556060 6 6 0 -2.550413 -1.177232 -0.229862 7 1 0 -3.702407 0.259103 -1.403815 8 1 0 -2.214331 2.186839 -0.862137 9 1 0 -1.248213 -2.386191 0.945913 10 1 0 -3.235944 -1.979919 -0.500323 11 16 0 2.088192 -0.292173 -0.353226 12 8 0 1.911526 1.108862 -0.497223 13 8 0 1.800327 -1.417783 -1.158587 14 6 0 0.519899 -0.575439 1.706720 15 1 0 1.160762 0.185876 2.129610 16 1 0 0.750903 -1.567717 2.067735 17 6 0 -0.067765 2.108419 0.663106 18 1 0 0.802863 2.084072 1.305487 19 1 0 -0.235470 3.083421 0.225820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347651 0.000000 3 C 2.466117 1.470080 0.000000 4 C 2.873952 2.523271 1.482780 0.000000 5 C 2.439660 2.831291 2.520574 1.470652 0.000000 6 C 1.456389 2.434854 2.867299 2.465860 1.348133 7 H 1.088327 2.134620 3.467275 3.960851 3.395314 8 H 2.131054 1.090589 2.185688 3.495140 3.921681 9 H 3.442192 3.921210 3.493825 2.187249 1.090019 10 H 2.183176 3.392094 3.955617 3.467188 2.133913 11 S 4.955983 4.374508 3.319701 2.946361 3.840631 12 O 4.845960 3.938912 2.910775 3.191040 4.342313 13 O 4.905701 4.682061 3.944861 3.345991 3.698649 14 C 4.224237 3.782813 2.487770 1.351173 2.445655 15 H 4.928654 4.229892 2.783857 2.150380 3.453918 16 H 4.876589 4.660845 3.484429 2.138629 2.697744 17 C 3.674417 2.439749 1.347260 2.483437 3.776983 18 H 4.606347 3.455086 2.151221 2.779092 4.225785 19 H 4.039671 2.696739 2.139280 3.482777 4.658284 6 7 8 9 10 6 C 0.000000 7 H 2.183647 0.000000 8 H 3.439433 2.494785 0.000000 9 H 2.130670 4.306027 5.011490 0.000000 10 H 1.089682 2.459086 4.305400 2.491531 0.000000 11 S 4.723897 5.910895 4.991612 4.147804 5.587177 12 O 5.020618 5.749803 4.279940 4.927676 6.003084 13 O 4.455259 5.757791 5.403578 3.828881 5.110120 14 C 3.679581 5.310344 4.658886 2.642701 4.577112 15 H 4.604128 6.011727 4.934131 3.717504 5.562215 16 H 4.041054 5.934720 5.610121 2.434102 4.760229 17 C 4.213839 4.571953 2.634437 4.655638 5.301456 18 H 4.923196 5.564915 3.716532 4.931476 6.007406 19 H 4.870295 4.759426 2.429691 5.608997 5.930223 11 12 13 14 15 11 S 0.000000 12 O 1.419452 0.000000 13 O 1.413674 2.614136 0.000000 14 C 2.604450 3.103362 3.249465 0.000000 15 H 2.693164 2.883713 3.713894 1.081270 0.000000 16 H 3.045720 3.884602 3.396017 1.080884 1.801916 17 C 3.382886 2.502612 4.386620 2.938975 2.712210 18 H 3.170164 2.330221 4.396542 2.704451 2.100100 19 H 4.138760 3.005206 5.130487 4.018819 3.737599 16 17 18 19 16 H 0.000000 17 C 4.019599 0.000000 18 H 3.730856 1.082237 0.000000 19 H 5.098889 1.081653 1.800698 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5638585 0.7671354 0.6602581 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.6333348596 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2_IRC.chk" B after Tr= -0.000504 0.000239 0.000366 Rot= 1.000000 -0.000027 0.000057 -0.000077 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.982862395352E-02 A.U. after 14 cycles NFock= 13 Conv=0.41D-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=1.44D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.62D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.70D-05 Max=7.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.10D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.30D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=1.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000210418 -0.000152843 -0.000113195 2 6 -0.000738951 0.000091616 0.000370536 3 6 -0.000782893 0.000317229 0.000482772 4 6 -0.000522216 0.000318561 0.000416891 5 6 -0.000051956 0.000071276 -0.000018265 6 6 0.000129087 -0.000179397 -0.000341146 7 1 -0.000004358 -0.000028984 -0.000026061 8 1 -0.000090236 0.000006879 0.000051407 9 1 0.000014639 0.000008366 -0.000010744 10 1 0.000048793 -0.000026569 -0.000061130 11 16 0.001936223 -0.000885513 -0.002114347 12 8 0.002599188 -0.000380103 -0.000666670 13 8 0.000378256 -0.000615868 -0.000416377 14 6 -0.000983568 0.000622262 0.001118584 15 1 -0.000076573 0.000059161 0.000056900 16 1 -0.000091573 0.000068706 0.000131382 17 6 -0.001299041 0.000610766 0.000945997 18 1 -0.000087479 0.000049333 0.000033751 19 1 -0.000166924 0.000045123 0.000159715 ------------------------------------------------------------------- Cartesian Forces: Max 0.002599188 RMS 0.000664575 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 72 Maximum DWI gradient std dev = 0.006076314 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 2.92296 # 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 -2.833361 0.148117 -0.761822 2 6 0 -2.033594 1.189961 -0.460563 3 6 0 -0.860733 1.046960 0.414622 4 6 0 -0.564409 -0.307163 0.942856 5 6 0 -1.477333 -1.393648 0.555794 6 6 0 -2.549095 -1.179020 -0.233073 7 1 0 -3.703409 0.255767 -1.406755 8 1 0 -2.224720 2.188126 -0.856178 9 1 0 -1.246512 -2.385443 0.944686 10 1 0 -3.230828 -1.983553 -0.507516 11 16 0 2.095034 -0.295369 -0.360468 12 8 0 1.929818 1.106122 -0.501735 13 8 0 1.802984 -1.422014 -1.161652 14 6 0 0.510614 -0.569498 1.716971 15 1 0 1.153127 0.193047 2.134777 16 1 0 0.741595 -1.560376 2.081499 17 6 0 -0.080080 2.113830 0.671795 18 1 0 0.794446 2.088600 1.308710 19 1 0 -0.253854 3.090825 0.241612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347524 0.000000 3 C 2.466415 1.470375 0.000000 4 C 2.874257 2.523781 1.483404 0.000000 5 C 2.439664 2.831509 2.521248 1.470951 0.000000 6 C 1.456597 2.435069 2.867937 2.466156 1.347980 7 H 1.088352 2.134544 3.467594 3.961172 3.395229 8 H 2.130958 1.090584 2.185784 3.495658 3.921907 9 H 3.442265 3.921446 3.494451 2.187354 1.090034 10 H 2.183271 3.392163 3.956223 3.467514 2.133860 11 S 4.964558 4.388826 3.337539 2.961659 3.848058 12 O 4.865520 3.964512 2.937751 3.210200 4.356132 13 O 4.911300 4.693961 3.959275 3.358035 3.702824 14 C 4.223926 3.782902 2.487899 1.350462 2.445299 15 H 4.927920 4.229045 2.782757 2.149608 3.453999 16 H 4.876857 4.661342 3.484844 2.138387 2.698002 17 C 3.674213 2.439669 1.346762 2.483799 3.777324 18 H 4.605817 3.454807 2.150354 2.778491 4.225389 19 H 4.039835 2.697000 2.139070 3.483462 4.658981 6 7 8 9 10 6 C 0.000000 7 H 2.183708 0.000000 8 H 3.439644 2.494728 0.000000 9 H 2.130563 4.305996 5.011740 0.000000 10 H 1.089657 2.458967 4.305430 2.491569 0.000000 11 S 4.729165 5.917804 5.007370 4.151839 5.588952 12 O 5.035346 5.768484 4.307731 4.936824 6.014847 13 O 4.456669 5.761544 5.417456 3.829397 5.107101 14 C 3.679131 5.310058 4.659145 2.642267 4.576711 15 H 4.603882 6.011017 4.933154 3.717957 5.562227 16 H 4.041203 5.935011 5.610726 2.434266 4.760485 17 C 4.213986 4.571792 2.634331 4.656017 5.301560 18 H 4.922773 5.564506 3.716450 4.931033 6.006991 19 H 4.870835 4.759632 2.429881 5.609742 5.930673 11 12 13 14 15 11 S 0.000000 12 O 1.418249 0.000000 13 O 1.412982 2.615922 0.000000 14 C 2.627030 3.121618 3.268559 0.000000 15 H 2.711455 2.896230 3.727892 1.081138 0.000000 16 H 3.065165 3.898100 3.415219 1.080774 1.801858 17 C 3.406014 2.536206 4.405639 2.939653 2.711185 18 H 3.187631 2.352030 4.409563 2.704205 2.098610 19 H 4.164863 3.043030 5.154168 4.019833 3.736414 16 17 18 19 16 H 0.000000 17 C 4.020225 0.000000 18 H 3.730285 1.082170 0.000000 19 H 5.099978 1.081561 1.800579 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5567865 0.7627776 0.6572175 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.2312149482 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2_IRC.chk" B after Tr= -0.000504 0.000243 0.000352 Rot= 1.000000 -0.000025 0.000055 -0.000080 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101468923606E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.64D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=7.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=3.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.17D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.15D-08 Max=9.32D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-09 Max=1.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000213775 -0.000139408 -0.000085557 2 6 -0.000721865 0.000086807 0.000368746 3 6 -0.000745774 0.000296155 0.000448173 4 6 -0.000493193 0.000306413 0.000381410 5 6 -0.000040286 0.000073749 -0.000023112 6 6 0.000130043 -0.000167047 -0.000324610 7 1 -0.000006697 -0.000026625 -0.000020908 8 1 -0.000088850 0.000005863 0.000052639 9 1 0.000015420 0.000008925 -0.000010902 10 1 0.000048751 -0.000024087 -0.000058056 11 16 0.001792993 -0.000853293 -0.001842988 12 8 0.002391465 -0.000374381 -0.000571199 13 8 0.000346370 -0.000534792 -0.000416708 14 6 -0.000867996 0.000589652 0.000961637 15 1 -0.000071259 0.000057627 0.000053612 16 1 -0.000077760 0.000063568 0.000111189 17 6 -0.001170004 0.000544802 0.000810476 18 1 -0.000081428 0.000046490 0.000033349 19 1 -0.000146153 0.000039582 0.000132810 ------------------------------------------------------------------- Cartesian Forces: Max 0.002391465 RMS 0.000603763 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 = 0.000000027 at pt 69 Maximum DWI gradient std dev = 0.005745757 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 3.18870 # 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 -2.835784 0.146662 -0.762657 2 6 0 -2.041240 1.190981 -0.456659 3 6 0 -0.868336 1.050340 0.419282 4 6 0 -0.569274 -0.303997 0.946916 5 6 0 -1.477784 -1.392947 0.555446 6 6 0 -2.547670 -1.180840 -0.236419 7 1 0 -3.704806 0.252381 -1.409331 8 1 0 -2.235936 2.189519 -0.849565 9 1 0 -1.244530 -2.384603 0.943278 10 1 0 -3.225343 -1.987340 -0.515025 11 16 0 2.102007 -0.298784 -0.367391 12 8 0 1.948346 1.103198 -0.505986 13 8 0 1.805660 -1.426042 -1.165015 14 6 0 0.501617 -0.563319 1.726673 15 1 0 1.145205 0.200538 2.140113 16 1 0 0.732896 -1.552870 2.094306 17 6 0 -0.092299 2.119187 0.679979 18 1 0 0.785636 2.093397 1.312071 19 1 0 -0.271666 3.097845 0.256134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347419 0.000000 3 C 2.466671 1.470631 0.000000 4 C 2.874509 2.524216 1.483935 0.000000 5 C 2.439663 2.831700 2.521828 1.471207 0.000000 6 C 1.456777 2.435265 2.868496 2.466412 1.347849 7 H 1.088376 2.134480 3.467870 3.961441 3.395155 8 H 2.130877 1.090578 2.185871 3.496102 3.922106 9 H 3.442326 3.921654 3.494986 2.187443 1.090047 10 H 2.183356 3.392231 3.956755 3.467797 2.133817 11 S 4.973574 4.403846 3.355879 2.977108 3.855351 12 O 4.885565 3.990856 2.965234 3.229478 4.369868 13 O 4.917143 4.706296 3.974005 3.370393 3.707032 14 C 4.223634 3.782939 2.487959 1.349843 2.445012 15 H 4.927195 4.228195 2.781684 2.148886 3.454046 16 H 4.877102 4.661756 3.485161 2.138184 2.698290 17 C 3.674066 2.439648 1.346339 2.484065 3.777586 18 H 4.605319 3.454560 2.149573 2.777880 4.224943 19 H 4.040065 2.697331 2.138904 3.484004 4.659563 6 7 8 9 10 6 C 0.000000 7 H 2.183760 0.000000 8 H 3.439832 2.494678 0.000000 9 H 2.130470 4.305974 5.011962 0.000000 10 H 1.089634 2.458865 4.305461 2.491603 0.000000 11 S 4.734414 5.925242 5.024131 4.155455 5.590499 12 O 5.050115 5.787749 4.336630 4.945663 6.026488 13 O 4.458016 5.765590 5.431970 3.829804 5.103777 14 C 3.678752 5.309791 4.659326 2.641933 4.576382 15 H 4.603633 6.010311 4.932173 3.718360 5.562217 16 H 4.041385 5.935284 5.611222 2.434514 4.760779 17 C 4.214120 4.571694 2.634318 4.656295 5.301656 18 H 4.922335 5.564120 3.716424 4.930524 6.006550 19 H 4.871340 4.759925 2.430223 5.610336 5.931105 11 12 13 14 15 11 S 0.000000 12 O 1.417171 0.000000 13 O 1.412351 2.617582 0.000000 14 C 2.648836 3.139279 3.287351 0.000000 15 H 2.729903 2.908895 3.742437 1.081025 0.000000 16 H 3.083367 3.910695 3.433668 1.080673 1.801815 17 C 3.429073 2.569626 4.424353 2.940093 2.710096 18 H 3.205613 2.374388 4.422992 2.703832 2.097107 19 H 4.190489 3.080243 5.176921 4.020520 3.735143 16 17 18 19 16 H 0.000000 17 C 4.020606 0.000000 18 H 3.729603 1.082116 0.000000 19 H 5.100703 1.081476 1.800502 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5500556 0.7583976 0.6541091 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8326533340 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2_IRC.chk" B after Tr= -0.000505 0.000247 0.000337 Rot= 1.000000 -0.000023 0.000052 -0.000082 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104356072871E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-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=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.11D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.56D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.01D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.05D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.12D-08 Max=9.08D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-09 Max=1.95D-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 -0.000217016 -0.000125876 -0.000057544 2 6 -0.000699042 0.000080948 0.000360816 3 6 -0.000703922 0.000275495 0.000410411 4 6 -0.000459194 0.000291537 0.000342363 5 6 -0.000027018 0.000074113 -0.000030960 6 6 0.000126713 -0.000153410 -0.000303170 7 1 -0.000009063 -0.000024313 -0.000015789 8 1 -0.000086498 0.000004498 0.000052695 9 1 0.000016356 0.000009268 -0.000011585 10 1 0.000047727 -0.000021331 -0.000054041 11 16 0.001654265 -0.000817988 -0.001590694 12 8 0.002195129 -0.000368349 -0.000485904 13 8 0.000315405 -0.000459364 -0.000413246 14 6 -0.000763163 0.000553073 0.000822093 15 1 -0.000065890 0.000055273 0.000049935 16 1 -0.000065559 0.000058295 0.000093330 17 6 -0.001055003 0.000489174 0.000689677 18 1 -0.000075551 0.000043968 0.000031505 19 1 -0.000128676 0.000034989 0.000110109 ------------------------------------------------------------------- Cartesian Forces: Max 0.002195129 RMS 0.000547165 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 = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005576236 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 3.45444 # 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 -2.838515 0.145189 -0.763255 2 6 0 -2.049351 1.192053 -0.452455 3 6 0 -0.876240 1.053790 0.423963 4 6 0 -0.574251 -0.300667 0.950900 5 6 0 -1.478100 -1.392175 0.554968 6 6 0 -2.546171 -1.182677 -0.239844 7 1 0 -3.706662 0.248965 -1.411454 8 1 0 -2.247938 2.190988 -0.842372 9 1 0 -1.242205 -2.383690 0.941597 10 1 0 -3.219567 -1.991238 -0.522730 11 16 0 2.109100 -0.302414 -0.373961 12 8 0 1.967103 1.100077 -0.509965 13 8 0 1.808346 -1.429846 -1.168675 14 6 0 0.492914 -0.556943 1.735821 15 1 0 1.137042 0.208308 2.145573 16 1 0 0.724803 -1.545243 2.106149 17 6 0 -0.104459 2.124529 0.687650 18 1 0 0.776484 2.098486 1.315460 19 1 0 -0.289046 3.104567 0.269473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347331 0.000000 3 C 2.466894 1.470855 0.000000 4 C 2.874718 2.524586 1.484390 0.000000 5 C 2.439658 2.831866 2.522329 1.471426 0.000000 6 C 1.456933 2.435442 2.868988 2.466634 1.347735 7 H 1.088398 2.134426 3.468110 3.961667 3.395091 8 H 2.130806 1.090571 2.185950 3.496483 3.922279 9 H 3.442377 3.921836 3.495446 2.187517 1.090059 10 H 2.183432 3.392298 3.957222 3.468042 2.133780 11 S 4.983051 4.419537 3.374645 2.992596 3.862447 12 O 4.906112 4.017919 2.993153 3.248798 4.383472 13 O 4.923254 4.719021 3.988979 3.382960 3.711213 14 C 4.223362 3.782941 2.487973 1.349303 2.444775 15 H 4.926492 4.227364 2.780663 2.148214 3.454062 16 H 4.877323 4.662099 3.485406 2.138016 2.698587 17 C 3.673959 2.439663 1.345979 2.484266 3.777790 18 H 4.604850 3.454343 2.148872 2.777287 4.224478 19 H 4.040326 2.697696 2.138773 3.484437 4.660048 6 7 8 9 10 6 C 0.000000 7 H 2.183806 0.000000 8 H 3.440001 2.494632 0.000000 9 H 2.130390 4.305957 5.012158 0.000000 10 H 1.089614 2.458780 4.305491 2.491633 0.000000 11 S 4.739663 5.933254 5.041849 4.158563 5.591865 12 O 5.064936 5.807640 4.366595 4.954121 6.038041 13 O 4.459332 5.769979 5.447050 3.830004 5.100228 14 C 3.678428 5.309544 4.659449 2.641672 4.576109 15 H 4.603381 6.009622 4.931220 3.718713 5.562184 16 H 4.041585 5.935536 5.611629 2.434809 4.761089 17 C 4.214239 4.571635 2.634366 4.656499 5.301741 18 H 4.921894 5.563756 3.716438 4.929988 6.006098 19 H 4.871805 4.760260 2.430654 5.610813 5.931507 11 12 13 14 15 11 S 0.000000 12 O 1.416206 0.000000 13 O 1.411782 2.619087 0.000000 14 C 2.669836 3.156343 3.305816 0.000000 15 H 2.748415 2.921667 3.757452 1.080929 0.000000 16 H 3.100298 3.922382 3.451356 1.080580 1.801787 17 C 3.452088 2.602913 4.442786 2.940375 2.709016 18 H 3.224024 2.397201 4.436756 2.703409 2.095678 19 H 4.215760 3.117004 5.198868 4.020981 3.733872 16 17 18 19 16 H 0.000000 17 C 4.020825 0.000000 18 H 3.728890 1.082073 0.000000 19 H 5.101176 1.081397 1.800456 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5436824 0.7540047 0.6509347 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.4381805698 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2_IRC.chk" B after Tr= -0.000506 0.000252 0.000322 Rot= 1.000000 -0.000022 0.000049 -0.000084 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106971878876E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.50D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.94D-08 Max=6.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.10D-08 Max=8.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.22D-09 Max=1.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000220299 -0.000112854 -0.000030023 2 6 -0.000671905 0.000074439 0.000348070 3 6 -0.000659386 0.000255530 0.000371117 4 6 -0.000422294 0.000274913 0.000301593 5 6 -0.000012785 0.000072876 -0.000040913 6 6 0.000119741 -0.000139098 -0.000278521 7 1 -0.000011403 -0.000022119 -0.000010840 8 1 -0.000083374 0.000002918 0.000051784 9 1 0.000017396 0.000009483 -0.000012689 10 1 0.000045881 -0.000018487 -0.000049439 11 16 0.001521987 -0.000780301 -0.001362272 12 8 0.002012399 -0.000361488 -0.000409671 13 8 0.000286306 -0.000391215 -0.000405806 14 6 -0.000669503 0.000515252 0.000699575 15 1 -0.000060685 0.000052431 0.000046066 16 1 -0.000054993 0.000053215 0.000077846 17 6 -0.000953103 0.000441773 0.000583992 18 1 -0.000069978 0.000041649 0.000028843 19 1 -0.000114001 0.000031086 0.000091289 ------------------------------------------------------------------- Cartesian Forces: Max 0.002012399 RMS 0.000495316 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005557550 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 3.72017 # 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 -2.841587 0.143712 -0.763566 2 6 0 -2.057904 1.193164 -0.447988 3 6 0 -0.884400 1.057304 0.428611 4 6 0 -0.579284 -0.297193 0.954742 5 6 0 -1.478249 -1.391344 0.554310 6 6 0 -2.544633 -1.184515 -0.243294 7 1 0 -3.709044 0.245533 -1.413032 8 1 0 -2.260671 2.192505 -0.834678 9 1 0 -1.239475 -2.382722 0.939552 10 1 0 -3.213585 -1.995209 -0.530512 11 16 0 2.116299 -0.306254 -0.380152 12 8 0 1.986082 1.096750 -0.513652 13 8 0 1.811037 -1.433415 -1.172622 14 6 0 0.484508 -0.550396 1.744413 15 1 0 1.128681 0.216325 2.151116 16 1 0 0.717306 -1.537523 2.117044 17 6 0 -0.116591 2.129884 0.694815 18 1 0 0.767031 2.103878 1.318790 19 1 0 -0.306114 3.111060 0.281727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347256 0.000000 3 C 2.467087 1.471052 0.000000 4 C 2.874891 2.524902 1.484779 0.000000 5 C 2.439649 2.832010 2.522762 1.471615 0.000000 6 C 1.457070 2.435603 2.869422 2.466826 1.347637 7 H 1.088418 2.134380 3.468318 3.961856 3.395033 8 H 2.130745 1.090563 2.186024 3.496810 3.922428 9 H 3.442418 3.921995 3.495842 2.187582 1.090071 10 H 2.183501 3.392363 3.957632 3.468253 2.133749 11 S 4.993006 4.435857 3.393757 3.008021 3.869291 12 O 4.927183 4.045668 3.021438 3.268082 4.396901 13 O 4.929662 4.732094 4.004124 3.395631 3.715302 14 C 4.223110 3.782919 2.487960 1.348831 2.444576 15 H 4.925817 4.226568 2.779706 2.147593 3.454051 16 H 4.877519 4.662384 3.485598 2.137875 2.698882 17 C 3.673876 2.439701 1.345669 2.484421 3.777949 18 H 4.604409 3.454151 2.148246 2.776730 4.224013 19 H 4.040596 2.698069 2.138669 3.484789 4.660455 6 7 8 9 10 6 C 0.000000 7 H 2.183845 0.000000 8 H 3.440151 2.494590 0.000000 9 H 2.130319 4.305943 5.012328 0.000000 10 H 1.089594 2.458709 4.305521 2.491659 0.000000 11 S 4.744929 5.941879 5.060460 4.161076 5.593106 12 O 5.079827 5.828200 4.397573 4.962131 6.049548 13 O 4.460657 5.774769 5.462628 3.829894 5.096542 14 C 3.678148 5.309316 4.659530 2.641464 4.575877 15 H 4.603128 6.008959 4.930310 3.719017 5.562129 16 H 4.041788 5.935764 5.611962 2.435126 4.761400 17 C 4.214343 4.571599 2.634454 4.656649 5.301811 18 H 4.921458 5.563411 3.716484 4.929448 6.005641 19 H 4.872225 4.760607 2.431130 5.611197 5.931871 11 12 13 14 15 11 S 0.000000 12 O 1.415344 0.000000 13 O 1.411271 2.620423 0.000000 14 C 2.690005 3.172802 3.323928 0.000000 15 H 2.766911 2.934497 3.772862 1.080846 0.000000 16 H 3.115958 3.933160 3.468284 1.080494 1.801769 17 C 3.475072 2.636094 4.460961 2.940558 2.707993 18 H 3.242787 2.420379 4.450789 2.702988 2.094377 19 H 4.240779 3.153448 5.220125 4.021292 3.732659 16 17 18 19 16 H 0.000000 17 C 4.020945 0.000000 18 H 3.728201 1.082038 0.000000 19 H 5.101480 1.081326 1.800432 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5376829 0.7496076 0.6476969 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0483407494 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2_IRC.chk" B after Tr= -0.000509 0.000257 0.000306 Rot= 1.000000 -0.000020 0.000045 -0.000087 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109341255678E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.83D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=8.60D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000223498 -0.000100789 -0.000003822 2 6 -0.000641746 0.000067690 0.000331936 3 6 -0.000613891 0.000236422 0.000331753 4 6 -0.000384313 0.000257393 0.000260813 5 6 0.000001631 0.000070502 -0.000051915 6 6 0.000110003 -0.000124651 -0.000252312 7 1 -0.000013651 -0.000020095 -0.000006171 8 1 -0.000079680 0.000001251 0.000050156 9 1 0.000018458 0.000009647 -0.000014072 10 1 0.000043394 -0.000015697 -0.000044562 11 16 0.001397309 -0.000740731 -0.001159756 12 8 0.001843999 -0.000353568 -0.000341442 13 8 0.000259612 -0.000331030 -0.000394566 14 6 -0.000586682 0.000477966 0.000592919 15 1 -0.000055780 0.000049324 0.000042139 16 1 -0.000045951 0.000048509 0.000064591 17 6 -0.000862842 0.000400734 0.000492677 18 1 -0.000064746 0.000039434 0.000025785 19 1 -0.000101626 0.000027688 0.000075850 ------------------------------------------------------------------- Cartesian Forces: Max 0.001843999 RMS 0.000448325 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005669323 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 3.98591 # 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 -2.845031 0.142239 -0.763550 2 6 0 -2.066873 1.194300 -0.443294 3 6 0 -0.892773 1.060873 0.433174 4 6 0 -0.584319 -0.293594 0.958380 5 6 0 -1.478201 -1.390462 0.553427 6 6 0 -2.543092 -1.186339 -0.246719 7 1 0 -3.712013 0.242102 -1.413986 8 1 0 -2.274077 2.194041 -0.826563 9 1 0 -1.236287 -2.381715 0.937059 10 1 0 -3.207479 -1.999216 -0.538262 11 16 0 2.123588 -0.310295 -0.385954 12 8 0 2.005271 1.093216 -0.517024 13 8 0 1.813730 -1.436744 -1.176837 14 6 0 0.476399 -0.543704 1.752450 15 1 0 1.120156 0.224565 2.156699 16 1 0 0.710390 -1.529731 2.127014 17 6 0 -0.128714 2.135272 0.701482 18 1 0 0.757318 2.109567 1.321993 19 1 0 -0.322966 3.117377 0.292998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347192 0.000000 3 C 2.467255 1.471228 0.000000 4 C 2.875032 2.525171 1.485115 0.000000 5 C 2.439636 2.832134 2.523139 1.471778 0.000000 6 C 1.457190 2.435749 2.869803 2.466992 1.347550 7 H 1.088437 2.134340 3.468501 3.962014 3.394980 8 H 2.130692 1.090555 2.186094 3.497089 3.922557 9 H 3.442451 3.922134 3.496185 2.187639 1.090082 10 H 2.183565 3.392425 3.957992 3.468436 2.133722 11 S 5.003452 4.452759 3.413137 3.023289 3.875833 12 O 4.948794 4.074066 3.050014 3.287255 4.410114 13 O 4.936400 4.745478 4.019376 3.408311 3.719243 14 C 4.222875 3.782881 2.487929 1.348416 2.444405 15 H 4.925174 4.225814 2.778819 2.147020 3.454020 16 H 4.877690 4.662620 3.485750 2.137758 2.699167 17 C 3.673810 2.439755 1.345403 2.484545 3.778073 18 H 4.603997 3.453984 2.147687 2.776218 4.223558 19 H 4.040860 2.698437 2.138583 3.485077 4.660794 6 7 8 9 10 6 C 0.000000 7 H 2.183880 0.000000 8 H 3.440285 2.494552 0.000000 9 H 2.130256 4.305931 5.012476 0.000000 10 H 1.089576 2.458649 4.305550 2.491681 0.000000 11 S 4.750236 5.951153 5.079891 4.162919 5.594276 12 O 5.094806 5.849468 4.429498 4.969628 6.061052 13 O 4.462031 5.780017 5.478637 3.829377 5.092808 14 C 3.677905 5.309105 4.659579 2.641295 4.575679 15 H 4.602874 6.008323 4.929453 3.719279 5.562054 16 H 4.041988 5.935968 5.612231 2.435450 4.761702 17 C 4.214429 4.571578 2.634570 4.656756 5.301863 18 H 4.921032 5.563085 3.716556 4.928919 6.005186 19 H 4.872600 4.760949 2.431625 5.611504 5.932195 11 12 13 14 15 11 S 0.000000 12 O 1.414575 0.000000 13 O 1.410814 2.621591 0.000000 14 C 2.709333 3.188648 3.341661 0.000000 15 H 2.785325 2.947335 3.788595 1.080776 0.000000 16 H 3.130361 3.943033 3.484457 1.080416 1.801761 17 C 3.498025 2.669181 4.478891 2.940681 2.707052 18 H 3.261826 2.443837 4.465028 2.702602 2.093232 19 H 4.265623 3.189679 5.240793 4.021505 3.731534 16 17 18 19 16 H 0.000000 17 C 4.021005 0.000000 18 H 3.727566 1.082010 0.000000 19 H 5.101671 1.081260 1.800424 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5320715 0.7452142 0.6443988 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6636804651 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2_IRC.chk" B after Tr= -0.000512 0.000262 0.000291 Rot= 1.000000 -0.000019 0.000040 -0.000089 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111488411051E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.01D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.89D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.73D-08 Max=6.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=8.36D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.01D-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 -0.000226305 -0.000089967 0.000020331 2 6 -0.000609747 0.000061045 0.000313804 3 6 -0.000568790 0.000218295 0.000293567 4 6 -0.000346754 0.000239616 0.000221475 5 6 0.000015452 0.000067419 -0.000062962 6 6 0.000098451 -0.000110520 -0.000225940 7 1 -0.000015717 -0.000018274 -0.000001874 8 1 -0.000075608 -0.000000397 0.000048052 9 1 0.000019430 0.000009837 -0.000015574 10 1 0.000040470 -0.000013061 -0.000039691 11 16 0.001280861 -0.000699805 -0.000983153 12 8 0.001689622 -0.000344574 -0.000280361 13 8 0.000235566 -0.000278679 -0.000379932 14 6 -0.000513909 0.000442194 0.000500574 15 1 -0.000051233 0.000046099 0.000038240 16 1 -0.000038276 0.000044252 0.000053334 17 6 -0.000782582 0.000364600 0.000414294 18 1 -0.000059844 0.000037252 0.000022574 19 1 -0.000091086 0.000024668 0.000063240 ------------------------------------------------------------------- Cartesian Forces: Max 0.001689622 RMS 0.000406026 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 = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.005889598 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 4.25165 # 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 -2.848871 0.140780 -0.763172 2 6 0 -2.076232 1.195453 -0.438406 3 6 0 -0.901317 1.064488 0.437606 4 6 0 -0.589314 -0.289891 0.961763 5 6 0 -1.477937 -1.389537 0.552283 6 6 0 -2.541585 -1.188136 -0.250075 7 1 0 -3.715618 0.238684 -1.414247 8 1 0 -2.288101 2.195572 -0.818094 9 1 0 -1.232598 -2.380681 0.934047 10 1 0 -3.201326 -2.003229 -0.545889 11 16 0 2.130952 -0.314522 -0.391365 12 8 0 2.024657 1.089480 -0.520054 13 8 0 1.816426 -1.439838 -1.181292 14 6 0 0.468587 -0.536885 1.759935 15 1 0 1.111500 0.233007 2.162280 16 1 0 0.704035 -1.521879 2.136091 17 6 0 -0.140836 2.140698 0.707660 18 1 0 0.747389 2.115537 1.325009 19 1 0 -0.339672 3.123559 0.303379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347137 0.000000 3 C 2.467401 1.471385 0.000000 4 C 2.875147 2.525399 1.485405 0.000000 5 C 2.439621 2.832242 2.523466 1.471919 0.000000 6 C 1.457296 2.435881 2.870139 2.467135 1.347474 7 H 1.088456 2.134306 3.468660 3.962145 3.394932 8 H 2.130645 1.090546 2.186162 3.497327 3.922666 9 H 3.442478 3.922254 3.496482 2.187689 1.090092 10 H 2.183623 3.392485 3.958306 3.468594 2.133699 11 S 5.014396 4.470193 3.432712 3.038323 3.882036 12 O 4.970957 4.103071 3.078809 3.306251 4.423076 13 O 4.943498 4.759141 4.034675 3.420913 3.722988 14 C 4.222656 3.782830 2.487888 1.348050 2.444258 15 H 4.924562 4.225104 2.778002 2.146493 3.453972 16 H 4.877838 4.662812 3.485872 2.137661 2.699438 17 C 3.673754 2.439818 1.345173 2.484645 3.778166 18 H 4.603613 3.453842 2.147189 2.775754 4.223118 19 H 4.041111 2.698792 2.138513 3.485316 4.661076 6 7 8 9 10 6 C 0.000000 7 H 2.183911 0.000000 8 H 3.440404 2.494517 0.000000 9 H 2.130201 4.305920 5.012602 0.000000 10 H 1.089560 2.458600 4.305578 2.491701 0.000000 11 S 4.755603 5.961099 5.100068 4.164036 5.595426 12 O 5.109892 5.871474 4.462303 4.976559 6.072596 13 O 4.463494 5.785777 5.495021 3.828367 5.089104 14 C 3.677690 5.308909 4.659601 2.641156 4.575506 15 H 4.602622 6.007716 4.928649 3.719504 5.561960 16 H 4.042180 5.936146 5.612445 2.435775 4.761991 17 C 4.214497 4.571566 2.634707 4.656829 5.301897 18 H 4.920619 5.562782 3.716651 4.928405 6.004735 19 H 4.872930 4.761277 2.432126 5.611748 5.932476 11 12 13 14 15 11 S 0.000000 12 O 1.413889 0.000000 13 O 1.410407 2.622603 0.000000 14 C 2.727818 3.203868 3.358990 0.000000 15 H 2.803600 2.960122 3.804577 1.080718 0.000000 16 H 3.143539 3.952006 3.499883 1.080344 1.801760 17 C 3.520935 2.702167 4.496582 2.940770 2.706206 18 H 3.281063 2.467482 4.479406 2.702264 2.092252 19 H 4.290344 3.225767 5.260950 4.021652 3.730510 16 17 18 19 16 H 0.000000 17 C 4.021031 0.000000 18 H 3.727000 1.081987 0.000000 19 H 5.101789 1.081201 1.800427 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5268609 0.7408317 0.6410444 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2847322504 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2_IRC.chk" B after Tr= -0.000516 0.000267 0.000276 Rot= 1.000000 -0.000017 0.000036 -0.000091 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113435987670E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=7.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.97D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.85D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.64D-08 Max=6.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=8.12D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000228322 -0.000080492 0.000041869 2 6 -0.000576933 0.000054742 0.000294899 3 6 -0.000525082 0.000201188 0.000257509 4 6 -0.000310771 0.000222068 0.000184694 5 6 0.000027972 0.000063976 -0.000073226 6 6 0.000086012 -0.000097045 -0.000200494 7 1 -0.000017515 -0.000016665 0.000001991 8 1 -0.000071333 -0.000001955 0.000045697 9 1 0.000020212 0.000010109 -0.000017057 10 1 0.000037296 -0.000010641 -0.000035026 11 16 0.001172926 -0.000658026 -0.000831048 12 8 0.001548332 -0.000334623 -0.000225760 13 8 0.000214175 -0.000233580 -0.000362534 14 6 -0.000450180 0.000408372 0.000420889 15 1 -0.000047061 0.000042835 0.000034434 16 1 -0.000031792 0.000040445 0.000043818 17 6 -0.000710709 0.000332282 0.000347078 18 1 -0.000055239 0.000035073 0.000019341 19 1 -0.000081987 0.000021938 0.000052926 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548332 RMS 0.000368086 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 = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006210652 at pt 95 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 4.51738 # 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 -2.853126 0.139340 -0.762406 2 6 0 -2.085956 1.196611 -0.433348 3 6 0 -0.909998 1.068138 0.441871 4 6 0 -0.594234 -0.286100 0.964849 5 6 0 -1.477444 -1.388575 0.550852 6 6 0 -2.540140 -1.189896 -0.253332 7 1 0 -3.719898 0.235287 -1.413769 8 1 0 -2.302689 2.197080 -0.809324 9 1 0 -1.228385 -2.379627 0.930469 10 1 0 -3.195192 -2.007220 -0.553324 11 16 0 2.138377 -0.318917 -0.396392 12 8 0 2.044221 1.085550 -0.522715 13 8 0 1.819127 -1.442703 -1.185959 14 6 0 0.461070 -0.529956 1.766870 15 1 0 1.102744 0.241629 2.167815 16 1 0 0.698222 -1.513979 2.144307 17 6 0 -0.152956 2.146162 0.713355 18 1 0 0.737293 2.121762 1.327779 19 1 0 -0.356278 3.129631 0.312948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347089 0.000000 3 C 2.467527 1.471526 0.000000 4 C 2.875239 2.525593 1.485656 0.000000 5 C 2.439604 2.832335 2.523750 1.472042 0.000000 6 C 1.457390 2.436002 2.870434 2.467259 1.347408 7 H 1.088473 2.134277 3.468801 3.962252 3.394887 8 H 2.130605 1.090537 2.186227 3.497527 3.922758 9 H 3.442499 3.922359 3.496739 2.187736 1.090102 10 H 2.183677 3.392541 3.958580 3.468730 2.133678 11 S 5.025839 4.488115 3.452419 3.053067 3.887879 12 O 4.993673 4.132636 3.107754 3.325013 4.435760 13 O 4.950979 4.773056 4.049972 3.433368 3.726502 14 C 4.222450 3.782768 2.487841 1.347728 2.444129 15 H 4.923978 4.224434 2.777252 2.146010 3.453912 16 H 4.877962 4.662965 3.485970 2.137580 2.699694 17 C 3.673706 2.439889 1.344973 2.484728 3.778233 18 H 4.603257 3.453723 2.146748 2.775335 4.222694 19 H 4.041345 2.699131 2.138453 3.485515 4.661309 6 7 8 9 10 6 C 0.000000 7 H 2.183939 0.000000 8 H 3.440512 2.494488 0.000000 9 H 2.130151 4.305910 5.012710 0.000000 10 H 1.089544 2.458560 4.305605 2.491718 0.000000 11 S 4.761049 5.971732 5.120920 4.164393 5.596602 12 O 5.125094 5.894234 4.495917 4.982885 6.084210 13 O 4.465077 5.792093 5.511737 3.826803 5.085499 14 C 3.677499 5.308724 4.659600 2.641043 4.575354 15 H 4.602371 6.007134 4.927892 3.719701 5.561850 16 H 4.042362 5.936297 5.612608 2.436096 4.762266 17 C 4.214548 4.571561 2.634862 4.656872 5.301911 18 H 4.920220 5.562502 3.716769 4.927906 6.004289 19 H 4.873217 4.761588 2.432625 5.611936 5.932714 11 12 13 14 15 11 S 0.000000 12 O 1.413277 0.000000 13 O 1.410046 2.623475 0.000000 14 C 2.745469 3.218451 3.375888 0.000000 15 H 2.821685 2.972799 3.820730 1.080669 0.000000 16 H 3.155531 3.960085 3.514566 1.080278 1.801763 17 C 3.543778 2.735024 4.514028 2.940838 2.705454 18 H 3.300413 2.491210 4.493846 2.701983 2.091439 19 H 4.314968 3.261747 5.280657 4.021756 3.729588 16 17 18 19 16 H 0.000000 17 C 4.021040 0.000000 18 H 3.726508 1.081969 0.000000 19 H 5.101858 1.081146 1.800438 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5220611 0.7364664 0.6376381 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9119971072 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2_IRC.chk" B after Tr= -0.000520 0.000271 0.000262 Rot= 1.000000 -0.000016 0.000031 -0.000093 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115204595832E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=7.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.81D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.56D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=8.03D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000229203 -0.000072347 0.000060473 2 6 -0.000544136 0.000048921 0.000276182 3 6 -0.000483435 0.000185108 0.000224201 4 6 -0.000277137 0.000205083 0.000151200 5 6 0.000038653 0.000060434 -0.000082125 6 6 0.000073469 -0.000084442 -0.000176723 7 1 -0.000018967 -0.000015270 0.000005382 8 1 -0.000066994 -0.000003390 0.000043279 9 1 0.000020724 0.000010493 -0.000018409 10 1 0.000034045 -0.000008456 -0.000030709 11 16 0.001073521 -0.000615893 -0.000701181 12 8 0.001418861 -0.000323876 -0.000177104 13 8 0.000195306 -0.000194903 -0.000343104 14 6 -0.000394455 0.000376597 0.000352286 15 1 -0.000043246 0.000039581 0.000030764 16 1 -0.000026328 0.000037048 0.000035784 17 6 -0.000645790 0.000302988 0.000289253 18 1 -0.000050880 0.000032879 0.000016123 19 1 -0.000074009 0.000019444 0.000044427 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418861 RMS 0.000334089 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 = 0.000000034 at pt 37 Maximum DWI gradient std dev = 0.006624040 at pt 95 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 4.78312 # 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 -2.857806 0.137923 -0.761235 2 6 0 -2.096024 1.197768 -0.428133 3 6 0 -0.918785 1.071814 0.445942 4 6 0 -0.599053 -0.282237 0.967612 5 6 0 -1.476720 -1.387580 0.549118 6 6 0 -2.538784 -1.191612 -0.256466 7 1 0 -3.724873 0.231916 -1.412519 8 1 0 -2.317801 2.198553 -0.800283 9 1 0 -1.223643 -2.378556 0.926296 10 1 0 -3.189132 -2.011170 -0.560519 11 16 0 2.145853 -0.323463 -0.401049 12 8 0 2.063938 1.081435 -0.524979 13 8 0 1.821837 -1.445346 -1.190805 14 6 0 0.453844 -0.522936 1.773261 15 1 0 1.093919 0.250409 2.173263 16 1 0 0.692928 -1.506042 2.151693 17 6 0 -0.165060 2.151657 0.718564 18 1 0 0.727089 2.128208 1.330236 19 1 0 -0.372804 3.135607 0.321763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347048 0.000000 3 C 2.467637 1.471654 0.000000 4 C 2.875311 2.525755 1.485874 0.000000 5 C 2.439587 2.832416 2.523997 1.472149 0.000000 6 C 1.457474 2.436112 2.870692 2.467364 1.347348 7 H 1.088490 2.134252 3.468924 3.962338 3.394846 8 H 2.130569 1.090528 2.186290 3.497694 3.922837 9 H 3.442516 3.922451 3.496961 2.187779 1.090112 10 H 2.183727 3.392594 3.958817 3.468848 2.133661 11 S 5.037779 4.506484 3.472204 3.067481 3.893353 12 O 5.016931 4.162715 3.136785 3.343494 4.448144 13 O 4.958864 4.787208 4.065224 3.445620 3.729766 14 C 4.222254 3.782695 2.487792 1.347441 2.444016 15 H 4.923420 4.223800 2.776566 2.145567 3.453845 16 H 4.878062 4.663084 3.486051 2.137513 2.699936 17 C 3.673664 2.439967 1.344798 2.484796 3.778275 18 H 4.602929 3.453628 2.146356 2.774958 4.222285 19 H 4.041563 2.699454 2.138401 3.485680 4.661497 6 7 8 9 10 6 C 0.000000 7 H 2.183964 0.000000 8 H 3.440608 2.494462 0.000000 9 H 2.130108 4.305900 5.012802 0.000000 10 H 1.089530 2.458528 4.305632 2.491734 0.000000 11 S 4.766593 5.983054 5.142388 4.163983 5.597843 12 O 5.140418 5.917748 4.530274 4.988580 6.095918 13 O 4.466809 5.798997 5.528753 3.824650 5.082050 14 C 3.677328 5.308546 4.659575 2.640954 4.575220 15 H 4.602123 6.006574 4.927177 3.719876 5.561729 16 H 4.042532 5.936419 5.612725 2.436416 4.762525 17 C 4.214581 4.571562 2.635031 4.656885 5.301904 18 H 4.919833 5.562247 3.716909 4.927418 6.003848 19 H 4.873464 4.761882 2.433120 5.612075 5.932912 11 12 13 14 15 11 S 0.000000 12 O 1.412730 0.000000 13 O 1.409724 2.624225 0.000000 14 C 2.762301 3.232385 3.392334 0.000000 15 H 2.839538 2.985306 3.836979 1.080629 0.000000 16 H 3.166382 3.967276 3.528514 1.080218 1.801771 17 C 3.566521 2.767708 4.531212 2.940896 2.704796 18 H 3.319779 2.514901 4.508261 2.701758 2.090787 19 H 4.339500 3.297622 5.299948 4.021832 3.728766 16 17 18 19 16 H 0.000000 17 C 4.021040 0.000000 18 H 3.726088 1.081953 0.000000 19 H 5.101896 1.081095 1.800454 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5176793 0.7321232 0.6341846 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.5459290972 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2_IRC.chk" B after Tr= -0.000524 0.000276 0.000247 Rot= 1.000000 -0.000014 0.000026 -0.000094 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116812622642E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.23D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.48D-08 Max=6.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.09D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000228710 -0.000065418 0.000076056 2 6 -0.000511974 0.000043637 0.000258320 3 6 -0.000444225 0.000170008 0.000193953 4 6 -0.000246328 0.000188844 0.000121366 5 6 0.000047191 0.000056971 -0.000089328 6 6 0.000061407 -0.000072811 -0.000155069 7 1 -0.000020027 -0.000014072 0.000008297 8 1 -0.000062695 -0.000004699 0.000040933 9 1 0.000020920 0.000010999 -0.000019560 10 1 0.000030847 -0.000006502 -0.000026812 11 16 0.000982464 -0.000573882 -0.000590917 12 8 0.001299850 -0.000312491 -0.000133920 13 8 0.000178741 -0.000161741 -0.000322374 14 6 -0.000345743 0.000346806 0.000293324 15 1 -0.000039757 0.000036375 0.000027273 16 1 -0.000021734 0.000034012 0.000029012 17 6 -0.000586593 0.000276148 0.000239153 18 1 -0.000046727 0.000030671 0.000012935 19 1 -0.000066907 0.000017145 0.000037359 ------------------------------------------------------------------- Cartesian Forces: Max 0.001299850 RMS 0.000303590 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 = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.007143695 at pt 95 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 5.04885 # 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 -2.862916 0.136531 -0.759652 2 6 0 -2.106420 1.198919 -0.422769 3 6 0 -0.927652 1.075507 0.449803 4 6 0 -0.603755 -0.278315 0.970034 5 6 0 -1.475771 -1.386554 0.547075 6 6 0 -2.537535 -1.193278 -0.259466 7 1 0 -3.730552 0.228577 -1.410482 8 1 0 -2.333404 2.199982 -0.790983 9 1 0 -1.218381 -2.377466 0.921519 10 1 0 -3.183184 -2.015063 -0.567449 11 16 0 2.153373 -0.328139 -0.405351 12 8 0 2.083781 1.077146 -0.526822 13 8 0 1.824564 -1.447776 -1.195802 14 6 0 0.446903 -0.515842 1.779113 15 1 0 1.085053 0.259321 2.178586 16 1 0 0.688131 -1.498079 2.158282 17 6 0 -0.177125 2.157169 0.723278 18 1 0 0.716847 2.134834 1.332303 19 1 0 -0.389253 3.141494 0.329865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347013 0.000000 3 C 2.467732 1.471770 0.000000 4 C 2.875364 2.525891 1.486064 0.000000 5 C 2.439568 2.832488 2.524211 1.472243 0.000000 6 C 1.457550 2.436213 2.870918 2.467455 1.347296 7 H 1.088506 2.134232 3.469034 3.962405 3.394807 8 H 2.130538 1.090518 2.186351 3.497831 3.922903 9 H 3.442530 3.922532 3.497151 2.187819 1.090122 10 H 2.183774 3.392644 3.959021 3.468948 2.133647 11 S 5.050208 4.525268 3.492023 3.081545 3.898467 12 O 5.040712 4.193261 3.165837 3.361652 4.460211 13 O 4.967164 4.801584 4.080400 3.457632 3.732771 14 C 4.222063 3.782612 2.487742 1.347186 2.443918 15 H 4.922883 4.223197 2.775938 2.145163 3.453773 16 H 4.878137 4.663169 3.486116 2.137458 2.700166 17 C 3.673627 2.440051 1.344646 2.484852 3.778294 18 H 4.602629 3.453556 2.146010 2.774621 4.221887 19 H 4.041764 2.699762 2.138355 3.485818 4.661643 6 7 8 9 10 6 C 0.000000 7 H 2.183987 0.000000 8 H 3.440697 2.494441 0.000000 9 H 2.130069 4.305890 5.012880 0.000000 10 H 1.089517 2.458503 4.305659 2.491750 0.000000 11 S 4.772250 5.995064 5.164424 4.162817 5.599182 12 O 5.155858 5.942002 4.565311 4.993627 6.107727 13 O 4.468714 5.806510 5.546054 3.821895 5.078797 14 C 3.677173 5.308371 4.659528 2.640887 4.575102 15 H 4.601878 6.006030 4.926495 3.720036 5.561599 16 H 4.042689 5.936512 5.612797 2.436738 4.762769 17 C 4.214596 4.571569 2.635216 4.656869 5.301876 18 H 4.919458 5.562018 3.717071 4.926936 6.003411 19 H 4.873672 4.762160 2.433612 5.612168 5.933069 11 12 13 14 15 11 S 0.000000 12 O 1.412241 0.000000 13 O 1.409438 2.624874 0.000000 14 C 2.778337 3.245661 3.408309 0.000000 15 H 2.857122 2.997587 3.853252 1.080597 0.000000 16 H 3.176146 3.973589 3.541735 1.080162 1.801781 17 C 3.589120 2.800160 4.548105 2.940950 2.704227 18 H 3.339055 2.538417 4.522549 2.701591 2.090292 19 H 4.363925 3.333368 5.318839 4.021888 3.728038 16 17 18 19 16 H 0.000000 17 C 4.021038 0.000000 18 H 3.725738 1.081940 0.000000 19 H 5.101912 1.081049 1.800473 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5137209 0.7278061 0.6306891 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.1869261533 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2_IRC.chk" B after Tr= -0.000528 0.000279 0.000233 Rot= 1.000000 -0.000013 0.000021 -0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118276240898E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.20D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.75D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.42D-08 Max=6.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.89D-09 Max=8.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000226747 -0.000059543 0.000088720 2 6 -0.000480858 0.000038885 0.000241712 3 6 -0.000407615 0.000155834 0.000166813 4 6 -0.000218513 0.000173444 0.000095259 5 6 0.000053489 0.000053672 -0.000094758 6 6 0.000050190 -0.000062177 -0.000135683 7 1 -0.000020688 -0.000013052 0.000010768 8 1 -0.000058500 -0.000005898 0.000038752 9 1 0.000020789 0.000011619 -0.000020482 10 1 0.000027796 -0.000004757 -0.000023359 11 16 0.000899381 -0.000532441 -0.000497567 12 8 0.001190015 -0.000300575 -0.000095751 13 8 0.000164248 -0.000133224 -0.000301002 14 6 -0.000303177 0.000318874 0.000242772 15 1 -0.000036566 0.000033237 0.000023972 16 1 -0.000017882 0.000031283 0.000023301 17 6 -0.000532122 0.000251347 0.000195348 18 1 -0.000042757 0.000028455 0.000009782 19 1 -0.000060484 0.000015017 0.000031404 ------------------------------------------------------------------- Cartesian Forces: Max 0.001190015 RMS 0.000276161 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 = 0.000000027 at pt 43 Maximum DWI gradient std dev = 0.007786917 at pt 143 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 5.31459 # 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 -2.868455 0.135166 -0.757652 2 6 0 -2.117133 1.200062 -0.417251 3 6 0 -0.936579 1.079207 0.453440 4 6 0 -0.608332 -0.274348 0.972109 5 6 0 -1.474609 -1.385496 0.544725 6 6 0 -2.536410 -1.194890 -0.262326 7 1 0 -3.736935 0.225271 -1.407652 8 1 0 -2.349477 2.201365 -0.781417 9 1 0 -1.212622 -2.376352 0.916141 10 1 0 -3.177380 -2.018887 -0.574106 11 16 0 2.160934 -0.332926 -0.409315 12 8 0 2.103715 1.072697 -0.528220 13 8 0 1.827314 -1.449998 -1.200923 14 6 0 0.440240 -0.508692 1.784437 15 1 0 1.076173 0.268338 2.183747 16 1 0 0.683804 -1.490103 2.164105 17 6 0 -0.189119 2.162684 0.727478 18 1 0 0.706644 2.141596 1.333892 19 1 0 -0.405610 3.147288 0.337271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346983 0.000000 3 C 2.467814 1.471876 0.000000 4 C 2.875401 2.526002 1.486229 0.000000 5 C 2.439550 2.832551 2.524395 1.472325 0.000000 6 C 1.457618 2.436307 2.871115 2.467531 1.347250 7 H 1.088521 2.134215 3.469131 3.962454 3.394770 8 H 2.130512 1.090508 2.186411 3.497942 3.922960 9 H 3.442541 3.922603 3.497311 2.187857 1.090130 10 H 2.183819 3.392692 3.959195 3.469035 2.133634 11 S 5.063122 4.544445 3.511845 3.095255 3.903239 12 O 5.064986 4.224228 3.194853 3.379456 4.471949 13 O 4.975890 4.816184 4.095473 3.469379 3.735525 14 C 4.221875 3.782516 2.487691 1.346959 2.443833 15 H 4.922362 4.222618 2.775363 2.144792 3.453701 16 H 4.878187 4.663222 3.486168 2.137412 2.700385 17 C 3.673593 2.440140 1.344513 2.484896 3.778288 18 H 4.602353 3.453506 2.145704 2.774317 4.221496 19 H 4.041948 2.700057 2.138313 3.485931 4.661751 6 7 8 9 10 6 C 0.000000 7 H 2.184008 0.000000 8 H 3.440777 2.494425 0.000000 9 H 2.130036 4.305882 5.012947 0.000000 10 H 1.089504 2.458484 4.305685 2.491765 0.000000 11 S 4.778036 6.007756 5.186994 4.160926 5.600645 12 O 5.171403 5.966970 4.600970 4.998021 6.119638 13 O 4.470808 5.814648 5.563634 3.818547 5.075776 14 C 3.677030 5.308194 4.659457 2.640842 4.574996 15 H 4.601637 6.005498 4.925837 3.720187 5.561462 16 H 4.042832 5.936572 5.612827 2.437064 4.762998 17 C 4.214592 4.571581 2.635415 4.656823 5.301826 18 H 4.919090 5.561813 3.717254 4.926454 6.002975 19 H 4.873842 4.762423 2.434103 5.612216 5.933185 11 12 13 14 15 11 S 0.000000 12 O 1.411804 0.000000 13 O 1.409182 2.625437 0.000000 14 C 2.793606 3.258270 3.423800 0.000000 15 H 2.874404 3.009585 3.869481 1.080572 0.000000 16 H 3.184881 3.979033 3.554242 1.080110 1.801792 17 C 3.611526 2.832302 4.564669 2.941004 2.703743 18 H 3.358123 2.561604 4.536600 2.701479 2.089952 19 H 4.388215 3.368934 5.337324 4.021933 3.727399 16 17 18 19 16 H 0.000000 17 C 4.021038 0.000000 18 H 3.725455 1.081930 0.000000 19 H 5.101915 1.081007 1.800494 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5101895 0.7235177 0.6271567 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8353293986 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2_IRC.chk" B after Tr= -0.000531 0.000282 0.000217 Rot= 1.000000 -0.000011 0.000015 -0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119609562445E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.35D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.78D-09 Max=8.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000223390 -0.000054551 0.000098757 2 6 -0.000451019 0.000034631 0.000226540 3 6 -0.000373582 0.000142504 0.000142631 4 6 -0.000193667 0.000158895 0.000072727 5 6 0.000057629 0.000050568 -0.000098514 6 6 0.000040002 -0.000052491 -0.000118548 7 1 -0.000020961 -0.000012185 0.000012839 8 1 -0.000054446 -0.000007015 0.000036784 9 1 0.000020348 0.000012331 -0.000021166 10 1 0.000024942 -0.000003194 -0.000020337 11 16 0.000823785 -0.000491959 -0.000418586 12 8 0.001088228 -0.000288219 -0.000062140 13 8 0.000151599 -0.000108550 -0.000279542 14 6 -0.000265996 0.000292657 0.000199528 15 1 -0.000033643 0.000030189 0.000020896 16 1 -0.000014667 0.000028816 0.000018499 17 6 -0.000481604 0.000228282 0.000156664 18 1 -0.000038951 0.000026245 0.000006652 19 1 -0.000054605 0.000013043 0.000026319 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088228 RMS 0.000251407 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 = 0.000000026 at pt 45 Maximum DWI gradient std dev = 0.008569751 at pt 143 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 5.58032 # 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 -2.874422 0.133828 -0.755233 2 6 0 -2.128156 1.201195 -0.411568 3 6 0 -0.945546 1.082906 0.456846 4 6 0 -0.612782 -0.270348 0.973835 5 6 0 -1.473252 -1.384407 0.542071 6 6 0 -2.535420 -1.196445 -0.265048 7 1 0 -3.744019 0.222000 -1.404029 8 1 0 -2.366009 2.202702 -0.771564 9 1 0 -1.206397 -2.375211 0.910170 10 1 0 -3.171742 -2.022631 -0.580494 11 16 0 2.168537 -0.337805 -0.412960 12 8 0 2.123705 1.068100 -0.529149 13 8 0 1.830098 -1.452016 -1.206145 14 6 0 0.433841 -0.501506 1.789246 15 1 0 1.067298 0.277432 2.188719 16 1 0 0.679916 -1.482128 2.169196 17 6 0 -0.201004 2.168180 0.731135 18 1 0 0.696567 2.148445 1.334900 19 1 0 -0.421845 3.152982 0.343985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346956 0.000000 3 C 2.467884 1.471972 0.000000 4 C 2.875422 2.526092 1.486373 0.000000 5 C 2.439531 2.832607 2.524553 1.472398 0.000000 6 C 1.457680 2.436393 2.871284 2.467595 1.347209 7 H 1.088535 2.134201 3.469217 3.962485 3.394735 8 H 2.130491 1.090498 2.186469 3.498027 3.923009 9 H 3.442551 3.922667 3.497445 2.187894 1.090139 10 H 2.183861 3.392737 3.959341 3.469108 2.133624 11 S 5.076518 4.564000 3.531642 3.108615 3.907696 12 O 5.089721 4.255569 3.223772 3.396876 4.483347 13 O 4.985051 4.831010 4.110421 3.480850 3.738041 14 C 4.221685 3.782407 2.487641 1.346755 2.443760 15 H 4.921853 4.222056 2.774836 2.144452 3.453629 16 H 4.878209 4.663243 3.486211 2.137374 2.700596 17 C 3.673560 2.440235 1.344395 2.484931 3.778258 18 H 4.602098 3.453476 2.145434 2.774045 4.221106 19 H 4.042116 2.700339 2.138274 3.486023 4.661822 6 7 8 9 10 6 C 0.000000 7 H 2.184028 0.000000 8 H 3.440852 2.494415 0.000000 9 H 2.130007 4.305874 5.013005 0.000000 10 H 1.089493 2.458471 4.305712 2.491782 0.000000 11 S 4.783968 6.021123 5.210075 4.158351 5.602258 12 O 5.187038 5.992619 4.637199 5.001761 6.131641 13 O 4.473111 5.823424 5.581499 3.814627 5.073012 14 C 3.676897 5.308010 4.659361 2.640819 4.574901 15 H 4.601398 6.004972 4.925194 3.720335 5.561322 16 H 4.042962 5.936597 5.612815 2.437400 4.763214 17 C 4.214568 4.571596 2.635629 4.656745 5.301750 18 H 4.918726 5.561630 3.717459 4.925965 6.002535 19 H 4.873975 4.762672 2.434595 5.612219 5.933259 11 12 13 14 15 11 S 0.000000 12 O 1.411410 0.000000 13 O 1.408953 2.625931 0.000000 14 C 2.808146 3.270208 3.438803 0.000000 15 H 2.891363 3.021251 3.885609 1.080552 0.000000 16 H 3.192648 3.983623 3.566056 1.080062 1.801804 17 C 3.633682 2.864047 4.580857 2.941063 2.703344 18 H 3.376855 2.584288 4.550288 2.701425 2.089770 19 H 4.412328 3.404251 5.355386 4.021972 3.726845 16 17 18 19 16 H 0.000000 17 C 4.021043 0.000000 18 H 3.725236 1.081922 0.000000 19 H 5.101913 1.080967 1.800515 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5070886 0.7192595 0.6235922 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4914326497 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2_IRC.chk" B after Tr= -0.000533 0.000283 0.000201 Rot= 1.000000 -0.000009 0.000010 -0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120824885803E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.23D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.10D-05 Max=7.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.30D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.69D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000218806 -0.000050275 0.000106529 2 6 -0.000422552 0.000030832 0.000212842 3 6 -0.000342018 0.000129957 0.000121112 4 6 -0.000171631 0.000145182 0.000053482 5 6 0.000059820 0.000047639 -0.000100808 6 6 0.000030865 -0.000043683 -0.000103494 7 1 -0.000020890 -0.000011452 0.000014574 8 1 -0.000050541 -0.000008084 0.000035047 9 1 0.000019632 0.000013106 -0.000021641 10 1 0.000022306 -0.000001783 -0.000017714 11 16 0.000755080 -0.000452770 -0.000351709 12 8 0.000993590 -0.000275479 -0.000032626 13 8 0.000140600 -0.000087035 -0.000258403 14 6 -0.000233559 0.000268027 0.000162649 15 1 -0.000030964 0.000027254 0.000018062 16 1 -0.000012000 0.000026573 0.000014470 17 6 -0.000434447 0.000206721 0.000122154 18 1 -0.000035322 0.000024057 0.000003554 19 1 -0.000049165 0.000011213 0.000021920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993590 RMS 0.000228989 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 = 0.000000023 at pt 47 Maximum DWI gradient std dev = 0.009518318 at pt 143 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 5.84606 # 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 -2.880817 0.132520 -0.752392 2 6 0 -2.139485 1.202317 -0.405704 3 6 0 -0.954537 1.086592 0.460014 4 6 0 -0.617106 -0.266326 0.975215 5 6 0 -1.471718 -1.383287 0.539117 6 6 0 -2.534577 -1.197942 -0.267635 7 1 0 -3.751800 0.218768 -1.399606 8 1 0 -2.382992 2.203995 -0.761388 9 1 0 -1.199740 -2.374038 0.903617 10 1 0 -3.166289 -2.026288 -0.586624 11 16 0 2.176186 -0.342758 -0.416302 12 8 0 2.143711 1.063369 -0.529586 13 8 0 1.832928 -1.453830 -1.211449 14 6 0 0.427693 -0.494301 1.793553 15 1 0 1.058446 0.286575 2.193479 16 1 0 0.676435 -1.474167 2.173590 17 6 0 -0.212734 2.173636 0.734208 18 1 0 0.686712 2.155331 1.335212 19 1 0 -0.437918 3.158562 0.349989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346934 0.000000 3 C 2.467942 1.472061 0.000000 4 C 2.875429 2.526161 1.486499 0.000000 5 C 2.439514 2.832658 2.524685 1.472463 0.000000 6 C 1.457737 2.436473 2.871427 2.467647 1.347172 7 H 1.088548 2.134190 3.469292 3.962500 3.394703 8 H 2.130474 1.090488 2.186527 3.498090 3.923051 9 H 3.442560 3.922724 3.497552 2.187931 1.090147 10 H 2.183901 3.392779 3.959460 3.469171 2.133616 11 S 5.090395 4.583927 3.551393 3.121640 3.911870 12 O 5.114880 4.287239 3.252535 3.413886 4.494394 13 O 4.994660 4.846071 4.125226 3.492038 3.740339 14 C 4.221490 3.782281 2.487591 1.346571 2.443699 15 H 4.921349 4.221505 2.774351 2.144141 3.453561 16 H 4.878202 4.663232 3.486244 2.137342 2.700800 17 C 3.673527 2.440334 1.344291 2.484958 3.778201 18 H 4.601860 3.453464 2.145197 2.773799 4.220711 19 H 4.042267 2.700610 2.138237 3.486097 4.661856 6 7 8 9 10 6 C 0.000000 7 H 2.184046 0.000000 8 H 3.440921 2.494410 0.000000 9 H 2.129982 4.305867 5.013054 0.000000 10 H 1.089482 2.458463 4.305739 2.491800 0.000000 11 S 4.790066 6.035165 5.233655 4.155137 5.604045 12 O 5.202741 6.018915 4.673949 5.004848 6.143723 13 O 4.475641 5.832853 5.599662 3.810165 5.070531 14 C 3.676771 5.307815 4.659236 2.640821 4.574815 15 H 4.601161 6.004442 4.924555 3.720485 5.561178 16 H 4.043078 5.936584 5.612760 2.437752 4.763418 17 C 4.214520 4.571614 2.635859 4.656632 5.301645 18 H 4.918359 5.561465 3.717685 4.925461 6.002084 19 H 4.874070 4.762907 2.435092 5.612178 5.933289 11 12 13 14 15 11 S 0.000000 12 O 1.411056 0.000000 13 O 1.408746 2.626368 0.000000 14 C 2.821994 3.281467 3.453319 0.000000 15 H 2.907982 3.032539 3.901585 1.080536 0.000000 16 H 3.199513 3.987374 3.577203 1.080018 1.801816 17 C 3.655523 2.895289 4.596610 2.941130 2.703030 18 H 3.395111 2.606281 4.563478 2.701429 2.089751 19 H 4.436212 3.439229 5.372986 4.022010 3.726375 16 17 18 19 16 H 0.000000 17 C 4.021058 0.000000 18 H 3.725083 1.081917 0.000000 19 H 5.101909 1.080930 1.800535 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5044224 0.7150322 0.6200005 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1555021451 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2_IRC.chk" B after Tr= -0.000534 0.000284 0.000184 Rot= 1.000000 -0.000008 0.000005 -0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121932992011E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-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=1.45D-02 Max=2.07D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.06D-05 Max=7.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.24D-08 Max=6.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.60D-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 -0.000213244 -0.000046612 0.000112445 2 6 -0.000395457 0.000027452 0.000200558 3 6 -0.000312749 0.000118157 0.000101940 4 6 -0.000152148 0.000132236 0.000037146 5 6 0.000060338 0.000044846 -0.000101913 6 6 0.000022704 -0.000035642 -0.000090303 7 1 -0.000020521 -0.000010832 0.000016043 8 1 -0.000046783 -0.000009130 0.000033550 9 1 0.000018685 0.000013931 -0.000021941 10 1 0.000019887 -0.000000502 -0.000015441 11 16 0.000692667 -0.000415113 -0.000294938 12 8 0.000905405 -0.000262402 -0.000006759 13 8 0.000131075 -0.000068136 -0.000237913 14 6 -0.000205327 0.000244882 0.000131320 15 1 -0.000028512 0.000024444 0.000015478 16 1 -0.000009802 0.000024518 0.000011103 17 6 -0.000390235 0.000186481 0.000091067 18 1 -0.000031891 0.000021907 0.000000491 19 1 -0.000044090 0.000009514 0.000018068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905405 RMS 0.000208625 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 47 Maximum DWI gradient std dev = 0.010657958 at pt 143 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 6.11179 # 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 -2.887640 0.131244 -0.749120 2 6 0 -2.151120 1.203428 -0.399639 3 6 0 -0.963533 1.090255 0.462936 4 6 0 -0.621306 -0.262295 0.976252 5 6 0 -1.470028 -1.382138 0.535868 6 6 0 -2.533894 -1.199376 -0.270091 7 1 0 -3.760280 0.215582 -1.394373 8 1 0 -2.400428 2.205246 -0.750849 9 1 0 -1.192686 -2.372830 0.896487 10 1 0 -3.161039 -2.029848 -0.592511 11 16 0 2.183886 -0.347765 -0.419353 12 8 0 2.163689 1.058520 -0.529504 13 8 0 1.835817 -1.455435 -1.216820 14 6 0 0.421778 -0.487099 1.797376 15 1 0 1.049626 0.295736 2.198012 16 1 0 0.673323 -1.466237 2.177324 17 6 0 -0.224257 2.179026 0.736648 18 1 0 0.677179 2.162202 1.334702 19 1 0 -0.453776 3.164010 0.355252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346914 0.000000 3 C 2.467989 1.472144 0.000000 4 C 2.875422 2.526213 1.486608 0.000000 5 C 2.439497 2.832705 2.524794 1.472520 0.000000 6 C 1.457791 2.436548 2.871545 2.467688 1.347139 7 H 1.088561 2.134182 3.469358 3.962498 3.394672 8 H 2.130461 1.090478 2.186584 3.498130 3.923087 9 H 3.442569 3.922775 3.497633 2.187967 1.090154 10 H 2.183939 3.392817 3.959551 3.469223 2.133609 11 S 5.104760 4.604223 3.571076 3.134346 3.915796 12 O 5.140428 4.319194 3.281076 3.430459 4.505078 13 O 5.004732 4.861379 4.139865 3.502943 3.742446 14 C 4.221284 3.782137 2.487541 1.346405 2.443650 15 H 4.920844 4.220956 2.773907 2.143854 3.453497 16 H 4.878163 4.663189 3.486270 2.137315 2.701000 17 C 3.673490 2.440439 1.344198 2.484976 3.778114 18 H 4.601634 3.453470 2.144989 2.773578 4.220305 19 H 4.042401 2.700874 2.138202 3.486155 4.661852 6 7 8 9 10 6 C 0.000000 7 H 2.184064 0.000000 8 H 3.440987 2.494411 0.000000 9 H 2.129962 4.305863 5.013097 0.000000 10 H 1.089472 2.458460 4.305766 2.491820 0.000000 11 S 4.796349 6.049888 5.257727 4.151333 5.606034 12 O 5.218493 6.045821 4.711171 5.007281 6.155868 13 O 4.478419 5.842956 5.618140 3.805196 5.068361 14 C 3.676650 5.307601 4.659079 2.640848 4.574736 15 H 4.600925 6.003903 4.923909 3.720643 5.561031 16 H 4.043179 5.936528 5.612658 2.438123 4.763609 17 C 4.214445 4.571633 2.636107 4.656479 5.301507 18 H 4.917982 5.561315 3.717935 4.924931 6.001612 19 H 4.874124 4.763128 2.435599 5.612088 5.933270 11 12 13 14 15 11 S 0.000000 12 O 1.410737 0.000000 13 O 1.408559 2.626760 0.000000 14 C 2.835194 3.292045 3.467356 0.000000 15 H 2.924250 3.043406 3.917369 1.080525 0.000000 16 H 3.205543 3.990301 3.587718 1.079975 1.801828 17 C 3.676977 2.925912 4.611860 2.941212 2.702802 18 H 3.412742 2.627373 4.576024 2.701498 2.089908 19 H 4.459803 3.473760 5.390076 4.022054 3.725987 16 17 18 19 16 H 0.000000 17 C 4.021087 0.000000 18 H 3.724996 1.081914 0.000000 19 H 5.101911 1.080896 1.800556 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5021973 0.7108358 0.6163862 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8278041110 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2_IRC.chk" B after Tr= -0.000535 0.000284 0.000166 Rot= 1.000000 -0.000005 -0.000001 -0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122943449642E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-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=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.25D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=7.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.76D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.53D-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 -0.000206988 -0.000043469 0.000116914 2 6 -0.000369687 0.000024460 0.000189605 3 6 -0.000285601 0.000107088 0.000084771 4 6 -0.000134946 0.000120007 0.000023319 5 6 0.000059463 0.000042148 -0.000102107 6 6 0.000015406 -0.000028277 -0.000078722 7 1 -0.000019893 -0.000010316 0.000017312 8 1 -0.000043158 -0.000010180 0.000032276 9 1 0.000017551 0.000014794 -0.000022113 10 1 0.000017661 0.000000672 -0.000013473 11 16 0.000635954 -0.000379164 -0.000246580 12 8 0.000823176 -0.000249050 0.000015876 13 8 0.000122871 -0.000051399 -0.000218293 14 6 -0.000180826 0.000223126 0.000104815 15 1 -0.000026279 0.000021773 0.000013153 16 1 -0.000008011 0.000022626 0.000008304 17 6 -0.000348669 0.000167414 0.000062828 18 1 -0.000028692 0.000019803 -0.000002543 19 1 -0.000039333 0.000007945 0.000014660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823176 RMS 0.000190089 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 = 0.000000018 at pt 63 Maximum DWI gradient std dev = 0.012021426 at pt 191 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 6.37753 # 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 -2.894898 0.130004 -0.745404 2 6 0 -2.163060 1.204528 -0.393347 3 6 0 -0.972514 1.093883 0.465600 4 6 0 -0.625388 -0.258269 0.976948 5 6 0 -1.468203 -1.380963 0.532325 6 6 0 -2.533385 -1.200745 -0.272419 7 1 0 -3.769467 0.212448 -1.388305 8 1 0 -2.418315 2.206459 -0.739899 9 1 0 -1.185270 -2.371588 0.888780 10 1 0 -3.156014 -2.033302 -0.598167 11 16 0 2.191645 -0.352810 -0.422123 12 8 0 2.183593 1.053569 -0.528876 13 8 0 1.838784 -1.456826 -1.222246 14 6 0 0.416076 -0.479921 1.800733 15 1 0 1.040843 0.304885 2.202309 16 1 0 0.670540 -1.458356 2.180434 17 6 0 -0.235510 2.184321 0.738392 18 1 0 0.668079 2.169000 1.333227 19 1 0 -0.469352 3.169307 0.359723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346898 0.000000 3 C 2.468026 1.472220 0.000000 4 C 2.875400 2.526246 1.486704 0.000000 5 C 2.439482 2.832748 2.524881 1.472572 0.000000 6 C 1.457841 2.436617 2.871639 2.467718 1.347110 7 H 1.088573 2.134177 3.469415 3.962478 3.394643 8 H 2.130453 1.090467 2.186640 3.498148 3.923119 9 H 3.442578 3.922821 3.497690 2.188003 1.090160 10 H 2.183976 3.392853 3.959616 3.469265 2.133604 11 S 5.119623 4.624887 3.590665 3.146747 3.919509 12 O 5.166327 4.351385 3.309323 3.446564 4.515386 13 O 5.015292 4.876948 4.154315 3.513565 3.744387 14 C 4.221063 3.781970 2.487493 1.346253 2.443612 15 H 4.920330 4.220401 2.773497 2.143590 3.453439 16 H 4.878090 4.663110 3.486289 2.137292 2.701198 17 C 3.673447 2.440548 1.344115 2.484987 3.777995 18 H 4.601414 3.453492 2.144807 2.773378 4.219879 19 H 4.042516 2.701132 2.138168 3.486200 4.661807 6 7 8 9 10 6 C 0.000000 7 H 2.184082 0.000000 8 H 3.441049 2.494419 0.000000 9 H 2.129946 4.305860 5.013134 0.000000 10 H 1.089463 2.458462 4.305794 2.491843 0.000000 11 S 4.802844 6.065301 5.282289 4.146985 5.608252 12 O 5.234271 6.073305 4.748816 5.009061 6.168061 13 O 4.481474 5.853762 5.636950 3.799753 5.066537 14 C 3.676529 5.307364 4.658886 2.640903 4.574663 15 H 4.600685 6.003344 4.923246 3.720812 5.560880 16 H 4.043264 5.936426 5.612508 2.438523 4.763791 17 C 4.214338 4.571649 2.636375 4.656283 5.301328 18 H 4.917586 5.561173 3.718209 4.924365 6.001109 19 H 4.874134 4.763336 2.436124 5.611947 5.933198 11 12 13 14 15 11 S 0.000000 12 O 1.410448 0.000000 13 O 1.408388 2.627115 0.000000 14 C 2.847787 3.301937 3.480925 0.000000 15 H 2.940162 3.053814 3.932926 1.080517 0.000000 16 H 3.210809 3.992425 3.597642 1.079936 1.801838 17 C 3.697961 2.955780 4.626527 2.941313 2.702668 18 H 3.429582 2.647338 4.587767 2.701638 2.090259 19 H 4.483023 3.507716 5.406590 4.022108 3.725685 16 17 18 19 16 H 0.000000 17 C 4.021133 0.000000 18 H 3.724981 1.081913 0.000000 19 H 5.101922 1.080864 1.800576 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5004224 0.7066703 0.6127542 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5086371553 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2_IRC.chk" B after Tr= -0.000535 0.000282 0.000147 Rot= 1.000000 -0.000003 -0.000007 -0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123864899097E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.26D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.00D-05 Max=7.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.15D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-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 -0.000200306 -0.000040801 0.000120289 2 6 -0.000345183 0.000021846 0.000179896 3 6 -0.000260390 0.000096770 0.000069294 4 6 -0.000119764 0.000108444 0.000011648 5 6 0.000057453 0.000039508 -0.000101663 6 6 0.000008841 -0.000021494 -0.000068504 7 1 -0.000019049 -0.000009895 0.000018453 8 1 -0.000039651 -0.000011246 0.000031218 9 1 0.000016269 0.000015690 -0.000022201 10 1 0.000015614 0.000001743 -0.000011773 11 16 0.000584395 -0.000345084 -0.000205230 12 8 0.000746555 -0.000235469 0.000035669 13 8 0.000115864 -0.000036453 -0.000199681 14 6 -0.000159635 0.000202696 0.000082476 15 1 -0.000024249 0.000019241 0.000011072 16 1 -0.000006574 0.000020872 0.000005997 17 6 -0.000309553 0.000149375 0.000036973 18 1 -0.000025778 0.000017753 -0.000005547 19 1 -0.000034861 0.000006502 0.000011615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746555 RMS 0.000173207 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 = 0.000000016 at pt 18 Maximum DWI gradient std dev = 0.013642084 at pt 191 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 6.64326 # 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 -2.902600 0.128806 -0.741224 2 6 0 -2.175305 1.205617 -0.386804 3 6 0 -0.981458 1.097461 0.467989 4 6 0 -0.629355 -0.254264 0.977303 5 6 0 -1.466264 -1.379765 0.528484 6 6 0 -2.533069 -1.202046 -0.274621 7 1 0 -3.779377 0.209379 -1.381368 8 1 0 -2.436653 2.207638 -0.728485 9 1 0 -1.177525 -2.370312 0.880488 10 1 0 -3.151239 -2.036639 -0.603605 11 16 0 2.199468 -0.357873 -0.424619 12 8 0 2.203373 1.048538 -0.527669 13 8 0 1.841845 -1.457989 -1.227716 14 6 0 0.410566 -0.472791 1.803641 15 1 0 1.032097 0.313985 2.206366 16 1 0 0.668040 -1.450546 2.182959 17 6 0 -0.246426 2.189491 0.739365 18 1 0 0.659528 2.175667 1.330635 19 1 0 -0.484571 3.174423 0.363336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346883 0.000000 3 C 2.468051 1.472291 0.000000 4 C 2.875364 2.526262 1.486787 0.000000 5 C 2.439469 2.832789 2.524944 1.472619 0.000000 6 C 1.457888 2.436683 2.871707 2.467738 1.347084 7 H 1.088584 2.134173 3.469462 3.962440 3.394615 8 H 2.130449 1.090456 2.186696 3.498143 3.923148 9 H 3.442590 3.922864 3.497720 2.188040 1.090165 10 H 2.184012 3.392885 3.959652 3.469297 2.133600 11 S 5.134997 4.645919 3.610129 3.158854 3.923042 12 O 5.192540 4.383758 3.337196 3.462165 4.525301 13 O 5.026365 4.892793 4.168546 3.523903 3.746190 14 C 4.220821 3.781777 2.487446 1.346115 2.443587 15 H 4.919799 4.219830 2.773119 2.143345 3.453387 16 H 4.877978 4.662992 3.486302 2.137272 2.701398 17 C 3.673394 2.440663 1.344041 2.484992 3.777838 18 H 4.601195 3.453530 2.144649 2.773198 4.219423 19 H 4.042611 2.701387 2.138135 3.486232 4.661719 6 7 8 9 10 6 C 0.000000 7 H 2.184100 0.000000 8 H 3.441110 2.494434 0.000000 9 H 2.129935 4.305861 5.013165 0.000000 10 H 1.089453 2.458469 4.305823 2.491870 0.000000 11 S 4.809577 6.081425 5.307335 4.142137 5.610735 12 O 5.250052 6.101335 4.786824 5.010181 6.180287 13 O 4.484838 5.865310 5.656112 3.793871 5.065099 14 C 3.676408 5.307096 4.658651 2.640991 4.574594 15 H 4.600441 6.002754 4.922550 3.720999 5.560725 16 H 4.043334 5.936270 5.612302 2.438957 4.763962 17 C 4.214193 4.571662 2.636666 4.656035 5.301101 18 H 4.917160 5.561036 3.718512 4.923750 6.000562 19 H 4.874097 4.763531 2.436673 5.611749 5.933065 11 12 13 14 15 11 S 0.000000 12 O 1.410186 0.000000 13 O 1.408231 2.627441 0.000000 14 C 2.859811 3.311134 3.494038 0.000000 15 H 2.955711 3.063724 3.948228 1.080511 0.000000 16 H 3.215380 3.993767 3.607018 1.079898 1.801847 17 C 3.718376 2.984739 4.640517 2.941440 2.702635 18 H 3.445454 2.665928 4.598531 2.701860 2.090830 19 H 4.505780 3.540949 5.422444 4.022179 3.725473 16 17 18 19 16 H 0.000000 17 C 4.021203 0.000000 18 H 3.725043 1.081917 0.000000 19 H 5.101949 1.080834 1.800595 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4991107 0.7025361 0.6091097 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1983695383 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2_IRC.chk" B after Tr= -0.000534 0.000279 0.000127 Rot= 1.000000 -0.000001 -0.000012 -0.000096 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124705300141E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.00D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.71D-06 Max=5.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.11D-08 Max=6.83D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.42D-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 -0.000193436 -0.000038575 0.000122872 2 6 -0.000321874 0.000019608 0.000171364 3 6 -0.000236971 0.000087266 0.000055248 4 6 -0.000106349 0.000097505 0.000001781 5 6 0.000054532 0.000036894 -0.000100823 6 6 0.000002891 -0.000015221 -0.000059421 7 1 -0.000018011 -0.000009566 0.000019524 8 1 -0.000036243 -0.000012341 0.000030366 9 1 0.000014870 0.000016624 -0.000022246 10 1 0.000013712 0.000002727 -0.000010293 11 16 0.000537507 -0.000312981 -0.000169708 12 8 0.000675307 -0.000221707 0.000052965 13 8 0.000109941 -0.000023023 -0.000182180 14 6 -0.000141387 0.000183533 0.000063736 15 1 -0.000022419 0.000016860 0.000009229 16 1 -0.000005435 0.000019235 0.000004111 17 6 -0.000272784 0.000132227 0.000013145 18 1 -0.000023208 0.000015756 -0.000008540 19 1 -0.000030646 0.000005179 0.000008870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675307 RMS 0.000157849 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 10 Maximum DWI gradient std dev = 0.015570459 at pt 191 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 6.90898 # 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 -2.910758 0.127656 -0.736555 2 6 0 -2.187851 1.206694 -0.379982 3 6 0 -0.990334 1.100970 0.470084 4 6 0 -0.633210 -0.250301 0.977313 5 6 0 -1.464233 -1.378551 0.524341 6 6 0 -2.532968 -1.203274 -0.276694 7 1 0 -3.790031 0.206391 -1.373513 8 1 0 -2.455436 2.208786 -0.716554 9 1 0 -1.169486 -2.369009 0.871597 10 1 0 -3.146748 -2.039844 -0.608830 11 16 0 2.207361 -0.362932 -0.426842 12 8 0 2.222971 1.043449 -0.525849 13 8 0 1.845021 -1.458911 -1.233222 14 6 0 0.405226 -0.465739 1.806120 15 1 0 1.023386 0.322999 2.210182 16 1 0 0.665776 -1.442833 2.184937 17 6 0 -0.256924 2.194496 0.739482 18 1 0 0.651652 2.182136 1.326759 19 1 0 -0.499338 3.179329 0.366010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346871 0.000000 3 C 2.468065 1.472357 0.000000 4 C 2.875312 2.526260 1.486860 0.000000 5 C 2.439458 2.832828 2.524986 1.472662 0.000000 6 C 1.457934 2.436744 2.871748 2.467746 1.347061 7 H 1.088594 2.134172 3.469499 3.962382 3.394588 8 H 2.130450 1.090445 2.186753 3.498114 3.923174 9 H 3.442604 3.922903 3.497723 2.188079 1.090169 10 H 2.184047 3.392914 3.959658 3.469320 2.133598 11 S 5.150897 4.667313 3.629427 3.170675 3.926428 12 O 5.219028 4.416252 3.364598 3.477219 4.534806 13 O 5.037987 4.908924 4.182521 3.533954 3.747886 14 C 4.220552 3.781550 2.487400 1.345988 2.443576 15 H 4.919239 4.219232 2.772770 2.143117 3.453344 16 H 4.877822 4.662831 3.486310 2.137254 2.701602 17 C 3.673329 2.440785 1.343973 2.484992 3.777638 18 H 4.600969 3.453582 2.144512 2.773037 4.218926 19 H 4.042685 2.701642 2.138103 3.486255 4.661584 6 7 8 9 10 6 C 0.000000 7 H 2.184119 0.000000 8 H 3.441168 2.494458 0.000000 9 H 2.129928 4.305864 5.013192 0.000000 10 H 1.089444 2.458481 4.305853 2.491903 0.000000 11 S 4.816579 6.098280 5.332855 4.136832 5.613523 12 O 5.265814 6.129877 4.825129 5.010638 6.192533 13 O 4.488550 5.877646 5.675639 3.787584 5.064100 14 C 3.676283 5.306789 4.658364 2.641114 4.574528 15 H 4.600187 6.002121 4.921807 3.721210 5.560564 16 H 4.043387 5.936053 5.612035 2.439436 4.764126 17 C 4.214004 4.571668 2.636987 4.655728 5.300817 18 H 4.916692 5.560898 3.718849 4.923071 5.999955 19 H 4.874005 4.763713 2.437256 5.611486 5.932863 11 12 13 14 15 11 S 0.000000 12 O 1.409948 0.000000 13 O 1.408087 2.627742 0.000000 14 C 2.871302 3.319627 3.506708 0.000000 15 H 2.970891 3.073096 3.963246 1.080507 0.000000 16 H 3.219326 3.994347 3.615894 1.079861 1.801855 17 C 3.738108 3.012615 4.653721 2.941600 2.702713 18 H 3.460161 2.682872 4.608129 2.702176 2.091653 19 H 4.527963 3.573285 5.437540 4.022272 3.725357 16 17 18 19 16 H 0.000000 17 C 4.021303 0.000000 18 H 3.725193 1.081923 0.000000 19 H 5.101996 1.080806 1.800614 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4982788 0.6984341 0.6054589 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8974752339 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2_IRC.chk" B after Tr= -0.000532 0.000275 0.000105 Rot= 1.000000 0.000002 -0.000018 -0.000095 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125472134557E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.69D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.08D-08 Max=6.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.38D-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 -0.000186614 -0.000036783 0.000124941 2 6 -0.000299673 0.000017758 0.000163947 3 6 -0.000215219 0.000078676 0.000042418 4 6 -0.000094490 0.000087168 -0.000006564 5 6 0.000050858 0.000034289 -0.000099794 6 6 -0.000002529 -0.000009388 -0.000051278 7 1 -0.000016791 -0.000009327 0.000020585 8 1 -0.000032918 -0.000013471 0.000029708 9 1 0.000013379 0.000017596 -0.000022284 10 1 0.000011938 0.000003615 -0.000009011 11 16 0.000494884 -0.000282933 -0.000139075 12 8 0.000609261 -0.000207867 0.000068087 13 8 0.000105008 -0.000010853 -0.000165822 14 6 -0.000125745 0.000165596 0.000048069 15 1 -0.000020772 0.000014627 0.000007600 16 1 -0.000004552 0.000017695 0.000002585 17 6 -0.000238294 0.000115817 -0.000008948 18 1 -0.000021050 0.000013806 -0.000011543 19 1 -0.000026683 0.000003977 0.000006379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609261 RMS 0.000143921 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 = 0.000000015 at pt 20 Maximum DWI gradient std dev = 0.017870395 at pt 287 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 7.17470 # 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 -2.919387 0.126565 -0.731363 2 6 0 -2.200691 1.207759 -0.372854 3 6 0 -0.999109 1.104392 0.471856 4 6 0 -0.636953 -0.246402 0.976971 5 6 0 -1.462134 -1.377330 0.519887 6 6 0 -2.533108 -1.204423 -0.278634 7 1 0 -3.801455 0.203504 -1.364682 8 1 0 -2.474648 2.209906 -0.704053 9 1 0 -1.161187 -2.367687 0.862086 10 1 0 -3.142583 -2.042902 -0.613842 11 16 0 2.215325 -0.367963 -0.428790 12 8 0 2.242321 1.038333 -0.523377 13 8 0 1.848335 -1.459571 -1.238753 14 6 0 0.400033 -0.458799 1.808183 15 1 0 1.014708 0.331880 2.213760 16 1 0 0.663698 -1.435249 2.186404 17 6 0 -0.266915 2.199295 0.738643 18 1 0 0.644586 2.188335 1.321420 19 1 0 -0.513549 3.183987 0.367647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346861 0.000000 3 C 2.468066 1.472420 0.000000 4 C 2.875241 2.526240 1.486923 0.000000 5 C 2.439449 2.832868 2.525003 1.472701 0.000000 6 C 1.457980 2.436802 2.871762 2.467742 1.347040 7 H 1.088603 2.134173 3.469526 3.962300 3.394563 8 H 2.130457 1.090433 2.186810 3.498058 3.923197 9 H 3.442621 3.922940 3.497696 2.188120 1.090172 10 H 2.184082 3.392938 3.959631 3.469334 2.133597 11 S 5.167338 4.689055 3.648504 3.182206 3.929697 12 O 5.245742 4.448788 3.391418 3.491677 4.543877 13 O 5.050192 4.925347 4.196192 3.543709 3.749505 14 C 4.220249 3.781284 2.487355 1.345871 2.443578 15 H 4.918639 4.218593 2.772447 2.142905 3.453310 16 H 4.877615 4.662620 3.486313 2.137237 2.701814 17 C 3.673246 2.440914 1.343911 2.484988 3.777387 18 H 4.600730 3.453649 2.144393 2.772892 4.218375 19 H 4.042736 2.701901 2.138070 3.486269 4.661395 6 7 8 9 10 6 C 0.000000 7 H 2.184139 0.000000 8 H 3.441227 2.494493 0.000000 9 H 2.129928 4.305872 5.013215 0.000000 10 H 1.089436 2.458498 4.305885 2.491943 0.000000 11 S 4.823881 6.115890 5.358828 4.131112 5.616658 12 O 5.281531 6.158892 4.863643 5.010423 6.204787 13 O 4.492657 5.890824 5.695538 3.780929 5.063600 14 C 3.676150 5.306432 4.658016 2.641280 4.574463 15 H 4.599919 6.001429 4.920998 3.721451 5.560395 16 H 4.043422 5.935766 5.611695 2.439972 4.764283 17 C 4.213761 4.571666 2.637341 4.655350 5.300464 18 H 4.916169 5.560753 3.719224 4.922310 5.999270 19 H 4.873853 4.763882 2.437886 5.611148 5.932580 11 12 13 14 15 11 S 0.000000 12 O 1.409733 0.000000 13 O 1.407953 2.628025 0.000000 14 C 2.882288 3.327402 3.518941 0.000000 15 H 2.985688 3.081887 3.977949 1.080505 0.000000 16 H 3.222714 3.994193 3.624315 1.079827 1.801861 17 C 3.757025 3.039209 4.666014 2.941802 2.702918 18 H 3.473488 2.697876 4.616353 2.702603 2.092769 19 H 4.549441 3.604521 5.451757 4.022395 3.725347 16 17 18 19 16 H 0.000000 17 C 4.021439 0.000000 18 H 3.725443 1.081935 0.000000 19 H 5.102071 1.080779 1.800634 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4979478 0.6943672 0.6018093 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6065733006 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2_IRC.chk" B after Tr= -0.000529 0.000269 0.000082 Rot= 1.000000 0.000005 -0.000025 -0.000093 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126172562344E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.68D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.04D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.34D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000179997 -0.000035413 0.000126679 2 6 -0.000278524 0.000016318 0.000157633 3 6 -0.000195003 0.000071129 0.000030625 4 6 -0.000084000 0.000077431 -0.000013639 5 6 0.000046566 0.000031671 -0.000098758 6 6 -0.000007494 -0.000003946 -0.000043900 7 1 -0.000015389 -0.000009182 0.000021686 8 1 -0.000029662 -0.000014633 0.000029238 9 1 0.000011808 0.000018612 -0.000022338 10 1 0.000010266 0.000004410 -0.000007891 11 16 0.000456188 -0.000255009 -0.000112532 12 8 0.000548284 -0.000194003 0.000081324 13 8 0.000100979 0.000000224 -0.000150646 14 6 -0.000112403 0.000148854 0.000035017 15 1 -0.000019301 0.000012548 0.000006169 16 1 -0.000003881 0.000016236 0.000001366 17 6 -0.000206093 0.000099973 -0.000029547 18 1 -0.000019384 0.000011887 -0.000014587 19 1 -0.000022961 0.000002891 0.000004099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548284 RMS 0.000131358 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 = 0.000000014 at pt 22 Maximum DWI gradient std dev = 0.020618709 at pt 287 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 7.44041 # 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 -2.928498 0.125542 -0.725615 2 6 0 -2.213809 1.208810 -0.365395 3 6 0 -1.007740 1.107700 0.473276 4 6 0 -0.640583 -0.242595 0.976270 5 6 0 -1.459993 -1.376112 0.515116 6 6 0 -2.533520 -1.205488 -0.280431 7 1 0 -3.813674 0.200740 -1.354807 8 1 0 -2.494262 2.211002 -0.690932 9 1 0 -1.152671 -2.366356 0.851936 10 1 0 -3.138794 -2.045792 -0.618635 11 16 0 2.223359 -0.372939 -0.430455 12 8 0 2.261344 1.033224 -0.520216 13 8 0 1.851807 -1.459948 -1.244298 14 6 0 0.394967 -0.452012 1.809847 15 1 0 1.006061 0.340577 2.217101 16 1 0 0.661753 -1.427836 2.187398 17 6 0 -0.276299 2.203840 0.736743 18 1 0 0.638468 2.194183 1.314435 19 1 0 -0.527079 3.188353 0.368137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346852 0.000000 3 C 2.468053 1.472479 0.000000 4 C 2.875150 2.526199 1.486978 0.000000 5 C 2.439444 2.832907 2.524996 1.472737 0.000000 6 C 1.458025 2.436857 2.871745 2.467725 1.347022 7 H 1.088611 2.134176 3.469543 3.962192 3.394538 8 H 2.130471 1.090420 2.186870 3.497973 3.923219 9 H 3.442643 3.922974 3.497636 2.188163 1.090174 10 H 2.184116 3.392958 3.959568 3.469337 2.133597 11 S 5.184325 4.711116 3.667291 3.193435 3.932879 12 O 5.272622 4.481272 3.417526 3.505477 4.552489 13 O 5.063016 4.942062 4.209500 3.553151 3.751078 14 C 4.219900 3.780968 2.487310 1.345761 2.443597 15 H 4.917984 4.217899 2.772147 2.142706 3.453287 16 H 4.877349 4.662351 3.486311 2.137220 2.702037 17 C 3.673142 2.441052 1.343853 2.484978 3.777076 18 H 4.600470 3.453733 2.144293 2.772763 4.217755 19 H 4.042762 2.702169 2.138038 3.486275 4.661145 6 7 8 9 10 6 C 0.000000 7 H 2.184160 0.000000 8 H 3.441286 2.494540 0.000000 9 H 2.129933 4.305884 5.013234 0.000000 10 H 1.089427 2.458520 4.305919 2.491992 0.000000 11 S 4.831515 6.134272 5.385215 4.125023 5.620189 12 O 5.297173 6.188329 4.902254 5.009536 6.217034 13 O 4.497208 5.904894 5.715803 3.773946 5.063671 14 C 3.676007 5.306014 4.657594 2.641495 4.574399 15 H 4.599632 6.000660 4.920101 3.721732 5.560214 16 H 4.043437 5.935396 5.611270 2.440576 4.764435 17 C 4.213455 4.571653 2.637739 4.654889 5.300028 18 H 4.915574 5.560596 3.719647 4.921444 5.998488 19 H 4.873632 4.764039 2.438576 5.610724 5.932205 11 12 13 14 15 11 S 0.000000 12 O 1.409537 0.000000 13 O 1.407828 2.628292 0.000000 14 C 2.892788 3.334439 3.530740 0.000000 15 H 3.000079 3.090049 3.992301 1.080504 0.000000 16 H 3.225612 3.993330 3.632327 1.079793 1.801865 17 C 3.774974 3.064298 4.677253 2.942057 2.703267 18 H 3.485203 2.710627 4.622984 2.703160 2.094227 19 H 4.570061 3.634427 5.464957 4.022556 3.725455 16 17 18 19 16 H 0.000000 17 C 4.021618 0.000000 18 H 3.725806 1.081952 0.000000 19 H 5.102180 1.080753 1.800654 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4981412 0.6903399 0.5981703 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3264550769 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2_IRC.chk" B after Tr= -0.000525 0.000260 0.000057 Rot= 1.000000 0.000009 -0.000031 -0.000090 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126813534536E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.29D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.05D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.66D-06 Max=5.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.01D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.31D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000173732 -0.000034434 0.000128252 2 6 -0.000258347 0.000015300 0.000152405 3 6 -0.000176223 0.000064795 0.000019736 4 6 -0.000074709 0.000068310 -0.000019662 5 6 0.000041719 0.000029044 -0.000097847 6 6 -0.000012038 0.000001126 -0.000037130 7 1 -0.000013795 -0.000009124 0.000022867 8 1 -0.000026455 -0.000015818 0.000028942 9 1 0.000010178 0.000019659 -0.000022427 10 1 0.000008684 0.000005102 -0.000006919 11 16 0.000421154 -0.000229224 -0.000089458 12 8 0.000492235 -0.000180233 0.000092964 13 8 0.000097773 0.000010359 -0.000136655 14 6 -0.000101078 0.000133275 0.000024163 15 1 -0.000017989 0.000010629 0.000004913 16 1 -0.000003385 0.000014841 0.000000409 17 6 -0.000176218 0.000084499 -0.000048847 18 1 -0.000018288 0.000009978 -0.000017708 19 1 -0.000019485 0.000001918 0.000002002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492235 RMS 0.000120114 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 = 0.000000014 at pt 20 Maximum DWI gradient std dev = 0.023908700 at pt 287 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 7.70611 # 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 -2.938099 0.124601 -0.719274 2 6 0 -2.227175 1.209847 -0.357587 3 6 0 -1.016176 1.110869 0.474308 4 6 0 -0.644097 -0.238911 0.975200 5 6 0 -1.457837 -1.374910 0.510022 6 6 0 -2.534236 -1.206459 -0.282074 7 1 0 -3.826705 0.198129 -1.343822 8 1 0 -2.514227 2.212077 -0.677151 9 1 0 -1.143988 -2.365033 0.841130 10 1 0 -3.135439 -2.048492 -0.623196 11 16 0 2.231452 -0.377828 -0.431829 12 8 0 2.279951 1.028160 -0.516328 13 8 0 1.855460 -1.460016 -1.249844 14 6 0 0.390011 -0.445425 1.811124 15 1 0 0.997448 0.349030 2.220205 16 1 0 0.659889 -1.420642 2.187952 17 6 0 -0.284967 2.208075 0.733670 18 1 0 0.633441 2.199594 1.305618 19 1 0 -0.539793 3.192380 0.367361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346844 0.000000 3 C 2.468025 1.472536 0.000000 4 C 2.875035 2.526135 1.487025 0.000000 5 C 2.439442 2.832948 2.524963 1.472772 0.000000 6 C 1.458071 2.436909 2.871694 2.467694 1.347006 7 H 1.088618 2.134182 3.469548 3.962053 3.394514 8 H 2.130491 1.090405 2.186932 3.497855 3.923240 9 H 3.442670 3.923007 3.497541 2.188209 1.090173 10 H 2.184150 3.392974 3.959464 3.469329 2.133599 11 S 5.201857 4.733452 3.685701 3.204342 3.936002 12 O 5.299590 4.513579 3.442769 3.518548 4.560615 13 O 5.076487 4.959052 4.222374 3.562260 3.752641 14 C 4.219497 3.780594 2.487266 1.345658 2.443634 15 H 4.917259 4.217133 2.771866 2.142518 3.453277 16 H 4.877013 4.662014 3.486305 2.137202 2.702278 17 C 3.673012 2.441203 1.343799 2.484965 3.776695 18 H 4.600183 3.453834 2.144210 2.772650 4.217048 19 H 4.042761 2.702451 2.138005 3.486274 4.660825 6 7 8 9 10 6 C 0.000000 7 H 2.184183 0.000000 8 H 3.441347 2.494601 0.000000 9 H 2.129946 4.305902 5.013249 0.000000 10 H 1.089417 2.458548 4.305957 2.492053 0.000000 11 S 4.839508 6.153432 5.411955 4.118616 5.624167 12 O 5.312702 6.218115 4.940817 5.007975 6.229259 13 O 4.502255 5.919905 5.736411 3.766685 5.064392 14 C 3.675849 5.305520 4.657083 2.641767 4.574335 15 H 4.599320 5.999794 4.919093 3.722060 5.560018 16 H 4.043431 5.934929 5.610746 2.441265 4.764585 17 C 4.213074 4.571626 2.638187 4.654329 5.299495 18 H 4.914890 5.560423 3.720127 4.920449 5.997585 19 H 4.873331 4.764187 2.439342 5.610200 5.931722 11 12 13 14 15 11 S 0.000000 12 O 1.409360 0.000000 13 O 1.407710 2.628547 0.000000 14 C 2.902811 3.340713 3.542098 0.000000 15 H 3.014030 3.097523 4.006254 1.080503 0.000000 16 H 3.228084 3.991788 3.639970 1.079760 1.801867 17 C 3.791786 3.087636 4.687285 2.942374 2.703780 18 H 3.495063 2.720798 4.627792 2.703871 2.096081 19 H 4.589650 3.662746 5.476986 4.022761 3.725692 16 17 18 19 16 H 0.000000 17 C 4.021850 0.000000 18 H 3.726301 1.081975 0.000000 19 H 5.102329 1.080729 1.800675 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4988845 0.6863596 0.5945539 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0581072032 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2_IRC.chk" B after Tr= -0.000519 0.000249 0.000030 Rot= 1.000000 0.000013 -0.000038 -0.000087 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127401863718E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.09D-05 Max=7.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.99D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.29D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000167903 -0.000033804 0.000129759 2 6 -0.000239075 0.000014715 0.000148248 3 6 -0.000158732 0.000059854 0.000009667 4 6 -0.000066516 0.000059805 -0.000024816 5 6 0.000036408 0.000026424 -0.000097163 6 6 -0.000016208 0.000005844 -0.000030833 7 1 -0.000012003 -0.000009145 0.000024158 8 1 -0.000023306 -0.000016998 0.000028814 9 1 0.000008495 0.000020723 -0.000022559 10 1 0.000007177 0.000005681 -0.000006069 11 16 0.000389583 -0.000205612 -0.000069297 12 8 0.000440962 -0.000166610 0.000103269 13 8 0.000095308 0.000019637 -0.000123876 14 6 -0.000091493 0.000118835 0.000015134 15 1 -0.000016815 0.000008875 0.000003805 16 1 -0.000003034 0.000013498 -0.000000330 17 6 -0.000148755 0.000069177 -0.000067028 18 1 -0.000017836 0.000008057 -0.000020936 19 1 -0.000016258 0.000001043 0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440962 RMS 0.000110155 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 = 0.000000014 at pt 8 Maximum DWI gradient std dev = 0.027836649 at pt 287 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 7.97179 # 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 -2.948185 0.123758 -0.712310 2 6 0 -2.240745 1.210869 -0.349415 3 6 0 -1.024361 1.113868 0.474915 4 6 0 -0.647486 -0.235388 0.973752 5 6 0 -1.455702 -1.373738 0.504606 6 6 0 -2.535292 -1.207328 -0.283544 7 1 0 -3.840553 0.195702 -1.331669 8 1 0 -2.534472 2.213135 -0.662682 9 1 0 -1.135199 -2.363733 0.829662 10 1 0 -3.132585 -2.050976 -0.627505 11 16 0 2.239589 -0.382593 -0.432901 12 8 0 2.298036 1.023189 -0.511682 13 8 0 1.859311 -1.459750 -1.255371 14 6 0 0.385150 -0.439093 1.812023 15 1 0 0.988882 0.357169 2.223069 16 1 0 0.658055 -1.413722 2.188102 17 6 0 -0.292807 2.211942 0.729317 18 1 0 0.629641 2.204471 1.294799 19 1 0 -0.551545 3.196014 0.365201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346838 0.000000 3 C 2.467980 1.472590 0.000000 4 C 2.874893 2.526045 1.487065 0.000000 5 C 2.439444 2.832991 2.524900 1.472804 0.000000 6 C 1.458118 2.436959 2.871607 2.467646 1.346993 7 H 1.088624 2.134190 3.469541 3.961879 3.394490 8 H 2.130520 1.090389 2.186996 3.497699 3.923259 9 H 3.442703 3.923038 3.497404 2.188259 1.090171 10 H 2.184184 3.392984 3.959315 3.469308 2.133603 11 S 5.219910 4.755995 3.703632 3.214894 3.939095 12 O 5.326543 4.545557 3.466975 3.530811 4.568222 13 O 5.090622 4.976286 4.234733 3.571006 3.754228 14 C 4.219026 3.780147 2.487220 1.345560 2.443693 15 H 4.916445 4.216275 2.771602 2.142339 3.453281 16 H 4.876597 4.661600 3.486293 2.137184 2.702540 17 C 3.672851 2.441368 1.343748 2.484949 3.776231 18 H 4.599858 3.453955 2.144142 2.772550 4.216235 19 H 4.042731 2.702753 2.137972 3.486267 4.660426 6 7 8 9 10 6 C 0.000000 7 H 2.184208 0.000000 8 H 3.441411 2.494679 0.000000 9 H 2.129968 4.305926 5.013260 0.000000 10 H 1.089408 2.458583 4.305997 2.492129 0.000000 11 S 4.847885 6.173357 5.438958 4.111955 5.628643 12 O 5.328069 6.248151 4.979147 5.005751 6.241438 13 O 4.507849 5.935890 5.757316 3.759207 5.065845 14 C 3.675673 5.304934 4.656466 2.642107 4.574267 15 H 4.598975 5.998806 4.917946 3.722447 5.559805 16 H 4.043402 5.934350 5.610106 2.442056 4.764733 17 C 4.212605 4.571585 2.638698 4.653654 5.298847 18 H 4.914097 5.560227 3.720675 4.919298 5.996535 19 H 4.872940 4.764327 2.440204 5.609559 5.931116 11 12 13 14 15 11 S 0.000000 12 O 1.409200 0.000000 13 O 1.407600 2.628791 0.000000 14 C 2.912357 3.346193 3.552999 0.000000 15 H 3.027489 3.104243 4.019750 1.080502 0.000000 16 H 3.230191 3.989600 3.647279 1.079729 1.801867 17 C 3.807281 3.108967 4.695947 2.942765 2.704478 18 H 3.502824 2.728065 4.630548 2.704760 2.098395 19 H 4.608017 3.689201 5.487679 4.023020 3.726074 16 17 18 19 16 H 0.000000 17 C 4.022143 0.000000 18 H 3.726945 1.082006 0.000000 19 H 5.102525 1.080705 1.800698 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5002023 0.6824367 0.5909751 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8027061593 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2_IRC.chk" B after Tr= -0.000512 0.000236 0.000001 Rot= 1.000000 0.000017 -0.000045 -0.000083 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127944251965E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.55D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.96D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.27D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000162592 -0.000033446 0.000131299 2 6 -0.000220649 0.000014555 0.000145123 3 6 -0.000142409 0.000056486 0.000000352 4 6 -0.000059284 0.000051959 -0.000029259 5 6 0.000030663 0.000023818 -0.000096777 6 6 -0.000020008 0.000010202 -0.000024896 7 1 -0.000010008 -0.000009229 0.000025577 8 1 -0.000020209 -0.000018134 0.000028826 9 1 0.000006780 0.000021766 -0.000022730 10 1 0.000005737 0.000006132 -0.000005320 11 16 0.000361304 -0.000184150 -0.000051627 12 8 0.000394273 -0.000153249 0.000112497 13 8 0.000093520 0.000028153 -0.000112296 14 6 -0.000083400 0.000105509 0.000007585 15 1 -0.000015759 0.000007296 0.000002831 16 1 -0.000002792 0.000012195 -0.000000891 17 6 -0.000123798 0.000053791 -0.000084232 18 1 -0.000018085 0.000006090 -0.000024290 19 1 -0.000013286 0.000000257 -0.000001771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394273 RMS 0.000101459 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 = 0.000000014 at pt 21 Maximum DWI gradient std dev = 0.032494127 at pt 287 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 8.23746 # 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 -2.958740 0.123026 -0.704701 2 6 0 -2.254460 1.211872 -0.340881 3 6 0 -1.032229 1.116665 0.475064 4 6 0 -0.650743 -0.232063 0.971922 5 6 0 -1.453624 -1.372613 0.498878 6 6 0 -2.536722 -1.208085 -0.284824 7 1 0 -3.855199 0.193493 -1.318304 8 1 0 -2.554896 2.214179 -0.647522 9 1 0 -1.126379 -2.362474 0.817545 10 1 0 -3.130300 -2.053215 -0.631534 11 16 0 2.247748 -0.387195 -0.433659 12 8 0 2.315478 1.018361 -0.506252 13 8 0 1.863374 -1.459126 -1.260860 14 6 0 0.380379 -0.433075 1.812553 15 1 0 0.980386 0.364923 2.225681 16 1 0 0.656205 -1.407138 2.187878 17 6 0 -0.299710 2.215380 0.723589 18 1 0 0.627187 2.208717 1.281834 19 1 0 -0.562191 3.199201 0.361549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346834 0.000000 3 C 2.467915 1.472643 0.000000 4 C 2.874718 2.525927 1.487099 0.000000 5 C 2.439449 2.833037 2.524806 1.472835 0.000000 6 C 1.458168 2.437008 2.871479 2.467579 1.346981 7 H 1.088629 2.134202 3.469520 3.961662 3.394466 8 H 2.130559 1.090371 2.187065 3.497499 3.923278 9 H 3.442744 3.923068 3.497222 2.188313 1.090166 10 H 2.184219 3.392988 3.959115 3.469275 2.133610 11 S 5.238445 4.778650 3.720970 3.225053 3.942185 12 O 5.353352 4.577021 3.489955 3.542178 4.575278 13 O 5.105419 4.993711 4.246486 3.579355 3.755880 14 C 4.218475 3.779617 2.487173 1.345466 2.443776 15 H 4.915523 4.215304 2.771352 2.142168 3.453300 16 H 4.876089 4.661095 3.486276 2.137163 2.702830 17 C 3.672655 2.441551 1.343698 2.484928 3.775673 18 H 4.599489 3.454098 2.144090 2.772464 4.215297 19 H 4.042670 2.703083 2.137938 3.486254 4.659935 6 7 8 9 10 6 C 0.000000 7 H 2.184236 0.000000 8 H 3.441479 2.494776 0.000000 9 H 2.129999 4.305958 5.013266 0.000000 10 H 1.089397 2.458623 4.306042 2.492222 0.000000 11 S 4.856661 6.194009 5.466102 4.105115 5.633664 12 O 5.343214 6.278303 5.017019 5.002885 6.253540 13 O 4.514034 5.952858 5.778448 3.751590 5.068113 14 C 3.675473 5.304240 4.655723 2.642525 4.574197 15 H 4.598590 5.997674 4.916631 3.722902 5.559569 16 H 4.043347 5.933641 5.609332 2.442966 4.764883 17 C 4.212034 4.571526 2.639282 4.652843 5.298065 18 H 4.913174 5.560003 3.721304 4.917962 5.995311 19 H 4.872447 4.764460 2.441181 5.608784 5.930368 11 12 13 14 15 11 S 0.000000 12 O 1.409058 0.000000 13 O 1.407495 2.629025 0.000000 14 C 2.921410 3.350840 3.563414 0.000000 15 H 3.040390 3.110130 4.032715 1.080502 0.000000 16 H 3.231988 3.986800 3.654278 1.079698 1.801867 17 C 3.821277 3.128030 4.703080 2.943242 2.705386 18 H 3.508260 2.732129 4.631040 2.705854 2.101231 19 H 4.624969 3.713505 5.496871 4.023342 3.726615 16 17 18 19 16 H 0.000000 17 C 4.022506 0.000000 18 H 3.727757 1.082045 0.000000 19 H 5.102776 1.080682 1.800723 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5021152 0.6785847 0.5874516 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5615786744 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2_IRC.chk" B after Tr= -0.000502 0.000220 -0.000029 Rot= 1.000000 0.000022 -0.000052 -0.000077 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128447276081E-01 A.U. after 13 cycles NFock= 12 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=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=7.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.94D-08 Max=6.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.25D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000157838 -0.000033225 0.000132908 2 6 -0.000203023 0.000014794 0.000142981 3 6 -0.000127096 0.000054807 -0.000008276 4 6 -0.000052917 0.000044812 -0.000033139 5 6 0.000024531 0.000021249 -0.000096719 6 6 -0.000023461 0.000014147 -0.000019196 7 1 -0.000007816 -0.000009349 0.000027120 8 1 -0.000017187 -0.000019173 0.000028943 9 1 0.000005054 0.000022730 -0.000022923 10 1 0.000004364 0.000006443 -0.000004657 11 16 0.000336174 -0.000164784 -0.000036070 12 8 0.000351945 -0.000140263 0.000120886 13 8 0.000092337 0.000035969 -0.000101911 14 6 -0.000076545 0.000093254 0.000001206 15 1 -0.000014794 0.000005902 0.000001969 16 1 -0.000002637 0.000010929 -0.000001308 17 6 -0.000101448 0.000038163 -0.000100565 18 1 -0.000019057 0.000004057 -0.000027760 19 1 -0.000010585 -0.000000461 -0.000003489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351945 RMS 0.000094001 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 = 0.000000018 at pt 7 Maximum DWI gradient std dev = 0.037926414 at pt 382 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 = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 8.50311 # 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 -2.969726 0.122424 -0.696440 2 6 0 -2.268237 1.212858 -0.331999 3 6 0 -1.039716 1.119228 0.474723 4 6 0 -0.653856 -0.228975 0.969707 5 6 0 -1.451644 -1.371551 0.492856 6 6 0 -2.538553 -1.208722 -0.285891 7 1 0 -3.870594 0.191536 -1.303713 8 1 0 -2.575366 2.215215 -0.631694 9 1 0 -1.117618 -2.361275 0.804813 10 1 0 -3.128653 -2.055182 -0.635248 11 16 0 2.255897 -0.391593 -0.434095 12 8 0 2.332150 1.013727 -0.500030 13 8 0 1.867656 -1.458126 -1.266285 14 6 0 0.375700 -0.427432 1.812716 15 1 0 0.971995 0.372216 2.228021 16 1 0 0.654302 -1.400955 2.187308 17 6 0 -0.305581 2.218328 0.716419 18 1 0 0.626168 2.212238 1.266629 19 1 0 -0.571597 3.201889 0.356322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346830 0.000000 3 C 2.467829 1.472695 0.000000 4 C 2.874506 2.525777 1.487128 0.000000 5 C 2.439460 2.833087 2.524677 1.472866 0.000000 6 C 1.458221 2.437056 2.871306 2.467491 1.346972 7 H 1.088632 2.134216 3.469484 3.961398 3.394440 8 H 2.130607 1.090351 2.187137 3.497249 3.923297 9 H 3.442794 3.923098 3.496989 2.188372 1.090158 10 H 2.184254 3.392987 3.958860 3.469226 2.133619 11 S 5.257393 4.801299 3.737592 3.234774 3.945303 12 O 5.379860 4.607759 3.511518 3.552558 4.581755 13 O 5.120853 5.011253 4.257544 3.587269 3.757636 14 C 4.217829 3.778989 2.487124 1.345375 2.443886 15 H 4.914472 4.214200 2.771112 2.142003 3.453339 16 H 4.875476 4.660489 3.486254 2.137139 2.703153 17 C 3.672418 2.441755 1.343649 2.484903 3.775007 18 H 4.599067 3.454266 2.144051 2.772390 4.214211 19 H 4.042578 2.703445 2.137903 3.486235 4.659343 6 7 8 9 10 6 C 0.000000 7 H 2.184266 0.000000 8 H 3.441552 2.494896 0.000000 9 H 2.130040 4.305996 5.013267 0.000000 10 H 1.089387 2.458671 4.306092 2.492335 0.000000 11 S 4.865841 6.215317 5.493232 4.098187 5.639270 12 O 5.358067 6.308403 5.054169 4.999416 6.265529 13 O 4.520847 5.970787 5.799706 3.743926 5.071271 14 C 3.675246 5.303420 4.654838 2.643032 4.574121 15 H 4.598159 5.996371 4.915118 3.723436 5.559306 16 H 4.043264 5.932785 5.608405 2.444014 4.765037 17 C 4.211349 4.571448 2.639951 4.651880 5.297133 18 H 4.912102 5.559745 3.722023 4.916410 5.993888 19 H 4.871841 4.764590 2.442292 5.607858 5.929463 11 12 13 14 15 11 S 0.000000 12 O 1.408931 0.000000 13 O 1.407396 2.629251 0.000000 14 C 2.929946 3.354614 3.573306 0.000000 15 H 3.052649 3.115096 4.045063 1.080501 0.000000 16 H 3.233523 3.983422 3.660984 1.079669 1.801866 17 C 3.833607 3.144589 4.708545 2.943817 2.706524 18 H 3.511184 2.732744 4.629095 2.707176 2.104650 19 H 4.640322 3.735390 5.504412 4.023733 3.727329 16 17 18 19 16 H 0.000000 17 C 4.022947 0.000000 18 H 3.728754 1.082093 0.000000 19 H 5.103088 1.080660 1.800752 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5046362 0.6748199 0.5840032 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3361081679 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2_IRC.chk" B after Tr= -0.000490 0.000201 -0.000060 Rot= 1.000000 0.000026 -0.000059 -0.000071 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128917323137E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.32D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=7.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.53D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.92D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.24D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000153630 -0.000032994 0.000134605 2 6 -0.000186212 0.000015373 0.000141685 3 6 -0.000112646 0.000054847 -0.000016239 4 6 -0.000047313 0.000038388 -0.000036587 5 6 0.000018061 0.000018735 -0.000096966 6 6 -0.000026595 0.000017648 -0.000013654 7 1 -0.000005467 -0.000009470 0.000028758 8 1 -0.000014276 -0.000020046 0.000029124 9 1 0.000003353 0.000023542 -0.000023112 10 1 0.000003056 0.000006601 -0.000004049 11 16 0.000314046 -0.000147403 -0.000022306 12 8 0.000313712 -0.000127784 0.000128650 13 8 0.000091701 0.000043132 -0.000092706 14 6 -0.000070692 0.000082027 -0.000004292 15 1 -0.000013891 0.000004705 0.000001204 16 1 -0.000002545 0.000009696 -0.000001619 17 6 -0.000081788 0.000022187 -0.000116084 18 1 -0.000020709 0.000001950 -0.000031299 19 1 -0.000008165 -0.000001135 -0.000005115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314046 RMS 0.000087749 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 = 0.000000020 at pt 7 Maximum DWI gradient std dev = 0.044290045 at pt 50 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 = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 8.76875 # 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 -2.981089 0.121964 -0.687540 2 6 0 -2.281980 1.213824 -0.322801 3 6 0 -1.046759 1.121531 0.473872 4 6 0 -0.656813 -0.226161 0.967115 5 6 0 -1.449805 -1.370568 0.486577 6 6 0 -2.540809 -1.209228 -0.286722 7 1 0 -3.886660 0.189861 -1.287918 8 1 0 -2.595727 2.216246 -0.615254 9 1 0 -1.109014 -2.360156 0.791530 10 1 0 -3.127707 -2.056851 -0.638607 11 16 0 2.264001 -0.395751 -0.434204 12 8 0 2.347926 1.009338 -0.493022 13 8 0 1.872159 -1.456738 -1.271622 14 6 0 0.371125 -0.422220 1.812515 15 1 0 0.963761 0.378979 2.230060 16 1 0 0.652320 -1.395231 2.186416 17 6 0 -0.310351 2.220736 0.707775 18 1 0 0.626625 2.214951 1.249156 19 1 0 -0.579659 3.204033 0.349476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346828 0.000000 3 C 2.467721 1.472745 0.000000 4 C 2.874254 2.525591 1.487152 0.000000 5 C 2.439474 2.833141 2.524513 1.472895 0.000000 6 C 1.458278 2.437104 2.871085 2.467381 1.346964 7 H 1.088634 2.134233 3.469432 3.961081 3.394412 8 H 2.130668 1.090328 2.187213 3.496946 3.923315 9 H 3.442852 3.923126 3.496702 2.188435 1.090146 10 H 2.184291 3.392979 3.958544 3.469162 2.133631 11 S 5.276663 4.823804 3.753382 3.244012 3.948476 12 O 5.405891 4.637544 3.531480 3.561869 4.587627 13 O 5.136873 5.028820 4.267821 3.594712 3.759539 14 C 4.217078 3.778251 2.487072 1.345287 2.444025 15 H 4.913277 4.212944 2.770879 2.141841 3.453397 16 H 4.874748 4.659770 3.486225 2.137112 2.703515 17 C 3.672136 2.441982 1.343599 2.484874 3.774221 18 H 4.598585 3.454459 2.144025 2.772325 4.212960 19 H 4.042452 2.703846 2.137866 3.486211 4.658640 6 7 8 9 10 6 C 0.000000 7 H 2.184298 0.000000 8 H 3.441630 2.495040 0.000000 9 H 2.130094 4.306043 5.013263 0.000000 10 H 1.089375 2.458725 4.306147 2.492470 0.000000 11 S 4.875417 6.237179 5.520169 4.091276 5.645490 12 O 5.372552 6.338254 5.090311 4.995397 6.277362 13 O 4.528308 5.989620 5.820965 3.736328 5.075382 14 C 3.674988 5.302458 4.653791 2.643637 4.574040 15 H 4.597674 5.994875 4.913381 3.724060 5.559014 16 H 4.043153 5.931767 5.607311 2.445217 4.765198 17 C 4.210536 4.571349 2.640714 4.650747 5.296035 18 H 4.910861 5.559449 3.722845 4.914617 5.992241 19 H 4.871112 4.764720 2.443554 5.606766 5.928386 11 12 13 14 15 11 S 0.000000 12 O 1.408822 0.000000 13 O 1.407303 2.629468 0.000000 14 C 2.937930 3.357470 3.582629 0.000000 15 H 3.064169 3.119044 4.056700 1.080501 0.000000 16 H 3.234830 3.979500 3.667399 1.079640 1.801866 17 C 3.844140 3.158454 4.712237 2.944499 2.707911 18 H 3.511476 2.729754 4.624605 2.708749 2.108702 19 H 4.653924 3.754629 5.510187 4.024200 3.728227 16 17 18 19 16 H 0.000000 17 C 4.023472 0.000000 18 H 3.729950 1.082151 0.000000 19 H 5.103465 1.080638 1.800786 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5077670 0.6711597 0.5806508 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1275896156 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2_IRC.chk" B after Tr= -0.000475 0.000180 -0.000092 Rot= 1.000000 0.000031 -0.000065 -0.000065 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129360479240E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=7.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.90D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.23D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000149965 -0.000032554 0.000136403 2 6 -0.000170251 0.000016194 0.000141060 3 6 -0.000098967 0.000056446 -0.000023566 4 6 -0.000042416 0.000032694 -0.000039720 5 6 0.000011351 0.000016320 -0.000097447 6 6 -0.000029456 0.000020630 -0.000008196 7 1 -0.000003020 -0.000009551 0.000030434 8 1 -0.000011514 -0.000020678 0.000029294 9 1 0.000001709 0.000024122 -0.000023258 10 1 0.000001818 0.000006608 -0.000003479 11 16 0.000294771 -0.000131826 -0.000010077 12 8 0.000279279 -0.000116002 0.000135960 13 8 0.000091551 0.000049706 -0.000084631 14 6 -0.000065588 0.000071758 -0.000009178 15 1 -0.000013016 0.000003707 0.000000518 16 1 -0.000002498 0.000008505 -0.000001854 17 6 -0.000064828 0.000005926 -0.000130787 18 1 -0.000022930 -0.000000216 -0.000034809 19 1 -0.000006029 -0.000001790 -0.000006666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294771 RMS 0.000082659 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 = 0.000000022 at pt 23 Maximum DWI gradient std dev = 0.051101316 at pt 101 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 = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 9.03438 # 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 -2.992753 0.121661 -0.678034 2 6 0 -2.295584 1.214772 -0.313335 3 6 0 -1.053304 1.123552 0.472504 4 6 0 -0.659603 -0.223651 0.964158 5 6 0 -1.448152 -1.369675 0.480088 6 6 0 -2.543503 -1.209597 -0.287295 7 1 0 -3.903288 0.188495 -1.270979 8 1 0 -2.615806 2.217277 -0.598292 9 1 0 -1.100676 -2.359129 0.777787 10 1 0 -3.127517 -2.058202 -0.641567 11 16 0 2.272024 -0.399636 -0.433990 12 8 0 2.362690 1.005237 -0.485255 13 8 0 1.876874 -1.454960 -1.276844 14 6 0 0.366675 -0.417487 1.811945 15 1 0 0.955748 0.385154 2.231755 16 1 0 0.650252 -1.390018 2.185218 17 6 0 -0.313988 2.222564 0.697677 18 1 0 0.628545 2.216791 1.229466 19 1 0 -0.586313 3.205603 0.341018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346827 0.000000 3 C 2.467587 1.472794 0.000000 4 C 2.873957 2.525368 1.487171 0.000000 5 C 2.439492 2.833201 2.524310 1.472924 0.000000 6 C 1.458338 2.437151 2.870813 2.467246 1.346958 7 H 1.088634 2.134254 3.469362 3.960707 3.394381 8 H 2.130741 1.090302 2.187293 3.496585 3.923333 9 H 3.442920 3.923153 3.496357 2.188504 1.090131 10 H 2.184329 3.392964 3.958164 3.469082 2.133646 11 S 5.296149 4.846021 3.768241 3.252726 3.951737 12 O 5.431266 4.666153 3.549693 3.570044 4.592887 13 O 5.153404 5.046308 4.277251 3.601656 3.761632 14 C 4.216211 3.777394 2.487015 1.345199 2.444198 15 H 4.911921 4.211521 2.770647 2.141682 3.453476 16 H 4.873897 4.658932 3.486190 2.137082 2.703920 17 C 3.671807 2.442235 1.343548 2.484840 3.773308 18 H 4.598035 3.454679 2.144010 2.772267 4.211529 19 H 4.042292 2.704291 2.137828 3.486181 4.657819 6 7 8 9 10 6 C 0.000000 7 H 2.184333 0.000000 8 H 3.441716 2.495211 0.000000 9 H 2.130159 4.306097 5.013253 0.000000 10 H 1.089362 2.458785 4.306209 2.492631 0.000000 11 S 4.885372 6.259467 5.546721 4.084498 5.652342 12 O 5.386595 6.367646 5.125158 4.990906 6.288995 13 O 4.536424 6.009263 5.842082 3.728918 5.080492 14 C 3.674695 5.301341 4.652571 2.644348 4.573952 15 H 4.597129 5.993167 4.911399 3.724780 5.558688 16 H 4.043012 5.930575 5.606036 2.446587 4.765366 17 C 4.209589 4.571228 2.641577 4.649431 5.294759 18 H 4.909438 5.559111 3.723777 4.912562 5.990352 19 H 4.870253 4.764851 2.444981 5.605496 5.927127 11 12 13 14 15 11 S 0.000000 12 O 1.408728 0.000000 13 O 1.407215 2.629676 0.000000 14 C 2.945318 3.359367 3.591332 0.000000 15 H 3.074846 3.121879 4.067524 1.080500 0.000000 16 H 3.235932 3.975061 3.673512 1.079613 1.801867 17 C 3.852799 3.169514 4.714105 2.945296 2.709557 18 H 3.509103 2.723122 4.617539 2.710586 2.113419 19 H 4.665671 3.771069 5.514129 4.024749 3.729313 16 17 18 19 16 H 0.000000 17 C 4.024088 0.000000 18 H 3.731353 1.082220 0.000000 19 H 5.103910 1.080617 1.800825 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5114966 0.6676207 0.5774137 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9370562887 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2_IRC.chk" B after Tr= -0.000458 0.000157 -0.000123 Rot= 1.000000 0.000036 -0.000072 -0.000057 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129782379378E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=7.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.88D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.22D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000146773 -0.000031722 0.000138249 2 6 -0.000155221 0.000017129 0.000140843 3 6 -0.000086012 0.000059277 -0.000030285 4 6 -0.000038153 0.000027727 -0.000042652 5 6 0.000004475 0.000014031 -0.000098034 6 6 -0.000032108 0.000023042 -0.000002762 7 1 -0.000000569 -0.000009546 0.000032073 8 1 -0.000008969 -0.000021005 0.000029398 9 1 0.000000167 0.000024394 -0.000023322 10 1 0.000000660 0.000006468 -0.000002922 11 16 0.000278172 -0.000117832 0.000000890 12 8 0.000248345 -0.000105049 0.000142909 13 8 0.000091817 0.000055684 -0.000077659 14 6 -0.000061005 0.000062365 -0.000013688 15 1 -0.000012138 0.000002911 -0.000000101 16 1 -0.000002474 0.000007367 -0.000002051 17 6 -0.000050500 -0.000010399 -0.000144606 18 1 -0.000025529 -0.000002400 -0.000038150 19 1 -0.000004185 -0.000002441 -0.000008132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278172 RMS 0.000078651 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 = 0.000000024 at pt 29 Maximum DWI gradient std dev = 0.058127017 at pt 101 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 = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 9.30000 # 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 -3.004637 0.121522 -0.667976 2 6 0 -2.308942 1.215703 -0.303665 3 6 0 -1.059316 1.125278 0.470623 4 6 0 -0.662218 -0.221464 0.960856 5 6 0 -1.446727 -1.368882 0.473447 6 6 0 -2.546641 -1.209824 -0.287587 7 1 0 -3.920345 0.187455 -1.252996 8 1 0 -2.635431 2.218312 -0.580927 9 1 0 -1.092709 -2.358208 0.763700 10 1 0 -3.128119 -2.059222 -0.644082 11 16 0 2.279933 -0.403226 -0.433462 12 8 0 2.376361 1.001454 -0.476774 13 8 0 1.881790 -1.452800 -1.281930 14 6 0 0.362381 -0.413267 1.810997 15 1 0 0.948029 0.390700 2.233052 16 1 0 0.648104 -1.385351 2.183719 17 6 0 -0.316504 2.223792 0.686193 18 1 0 0.631848 2.217724 1.207697 19 1 0 -0.591553 3.206585 0.331010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346828 0.000000 3 C 2.467429 1.472842 0.000000 4 C 2.873614 2.525106 1.487188 0.000000 5 C 2.439515 2.833266 2.524070 1.472953 0.000000 6 C 1.458402 2.437200 2.870491 2.467087 1.346953 7 H 1.088632 2.134278 3.469274 3.960272 3.394345 8 H 2.130827 1.090273 2.187377 3.496165 3.923351 9 H 3.442996 3.923179 3.495952 2.188578 1.090111 10 H 2.184368 3.392944 3.957720 3.468984 2.133664 11 S 5.315735 4.867808 3.782100 3.260891 3.955120 12 O 5.455820 4.693392 3.566058 3.577047 4.597544 13 O 5.170357 5.063610 4.285794 3.608081 3.763963 14 C 4.215224 3.776414 2.486955 1.345113 2.444404 15 H 4.910396 4.209920 2.770415 2.141524 3.453577 16 H 4.872919 4.657970 3.486149 2.137047 2.704370 17 C 3.671427 2.442514 1.343494 2.484801 3.772264 18 H 4.597416 3.454925 2.144004 2.772214 4.209910 19 H 4.042099 2.704783 2.137788 3.486146 4.656878 6 7 8 9 10 6 C 0.000000 7 H 2.184369 0.000000 8 H 3.441810 2.495409 0.000000 9 H 2.130237 4.306158 5.013238 0.000000 10 H 1.089349 2.458853 4.306278 2.492817 0.000000 11 S 4.895682 6.282038 5.572702 4.077974 5.659834 12 O 5.400138 6.396376 5.158454 4.986035 6.300399 13 O 4.545190 6.029598 5.862913 3.721829 5.086628 14 C 3.674366 5.300063 4.651170 2.645168 4.573857 15 H 4.596523 5.991237 4.909158 3.725602 5.558328 16 H 4.042841 5.929204 5.604575 2.448129 4.765545 17 C 4.208502 4.571083 2.642545 4.647928 5.293300 18 H 4.907826 5.558729 3.724820 4.910233 5.988214 19 H 4.869261 4.764985 2.446579 5.604044 5.925681 11 12 13 14 15 11 S 0.000000 12 O 1.408651 0.000000 13 O 1.407133 2.629874 0.000000 14 C 2.952068 3.360274 3.599365 0.000000 15 H 3.084572 3.123509 4.077438 1.080499 0.000000 16 H 3.236830 3.970129 3.679300 1.079586 1.801873 17 C 3.859577 3.177754 4.714163 2.946210 2.711466 18 H 3.504135 2.712947 4.607965 2.712692 2.118806 19 H 4.675531 3.784658 5.516237 4.025380 3.730588 16 17 18 19 16 H 0.000000 17 C 4.024794 0.000000 18 H 3.732965 1.082301 0.000000 19 H 5.104425 1.080596 1.800872 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5158003 0.6642164 0.5743074 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7650882075 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2_IRC.chk" B after Tr= -0.000439 0.000133 -0.000153 Rot= 1.000000 0.000041 -0.000078 -0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130188035345E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.86D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.21D-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 -0.000143961 -0.000030361 0.000140075 2 6 -0.000141225 0.000018035 0.000140741 3 6 -0.000073815 0.000062846 -0.000036435 4 6 -0.000034485 0.000023436 -0.000045468 5 6 -0.000002463 0.000011905 -0.000098562 6 6 -0.000034631 0.000024857 0.000002663 7 1 0.000001783 -0.000009421 0.000033591 8 1 -0.000006695 -0.000020985 0.000029376 9 1 -0.000001239 0.000024311 -0.000023266 10 1 -0.000000414 0.000006205 -0.000002350 11 16 0.000264010 -0.000105164 0.000010754 12 8 0.000220619 -0.000095143 0.000149516 13 8 0.000092457 0.000061133 -0.000071668 14 6 -0.000056715 0.000053756 -0.000018031 15 1 -0.000011229 0.000002311 -0.000000666 16 1 -0.000002454 0.000006291 -0.000002241 17 6 -0.000038657 -0.000026380 -0.000157373 18 1 -0.000028269 -0.000004530 -0.000041153 19 1 -0.000002617 -0.000003102 -0.000009502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264010 RMS 0.000075612 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 31 Maximum DWI gradient std dev = 0.064841364 at pt 101 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 = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 9.56564 # 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 -3.016653 0.121551 -0.657431 2 6 0 -2.321960 1.216618 -0.293864 3 6 0 -1.064781 1.126707 0.468251 4 6 0 -0.664655 -0.219608 0.957232 5 6 0 -1.445568 -1.368193 0.466720 6 6 0 -2.550220 -1.209910 -0.287579 7 1 0 -3.937694 0.186750 -1.234096 8 1 0 -2.654445 2.219357 -0.563295 9 1 0 -1.085214 -2.357399 0.749397 10 1 0 -3.129539 -2.059909 -0.646108 11 16 0 2.287702 -0.406510 -0.432636 12 8 0 2.388892 0.998005 -0.467643 13 8 0 1.886893 -1.450277 -1.286865 14 6 0 0.358277 -0.409576 1.809654 15 1 0 0.940683 0.395599 2.233889 16 1 0 0.645903 -1.381248 2.181911 17 6 0 -0.317959 2.224421 0.673438 18 1 0 0.636397 2.217748 1.184060 19 1 0 -0.595430 3.206984 0.319568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346830 0.000000 3 C 2.467245 1.472889 0.000000 4 C 2.873225 2.524806 1.487201 0.000000 5 C 2.439541 2.833337 2.523792 1.472982 0.000000 6 C 1.458471 2.437249 2.870119 2.466903 1.346950 7 H 1.088627 2.134306 3.469168 3.959776 3.394305 8 H 2.130926 1.090240 2.187464 3.495685 3.923369 9 H 3.443082 3.923204 3.495491 2.188657 1.090087 10 H 2.184408 3.392917 3.957213 3.468870 2.133685 11 S 5.335313 4.889048 3.794930 3.268498 3.958659 12 O 5.479426 4.719123 3.580548 3.582876 4.601632 13 O 5.187639 5.080632 4.293443 3.613989 3.766576 14 C 4.214114 3.775310 2.486890 1.345028 2.444643 15 H 4.908701 4.208141 2.770178 2.141365 3.453701 16 H 4.871816 4.656886 3.486103 2.137010 2.704867 17 C 3.670998 2.442818 1.343437 2.484756 3.771089 18 H 4.596728 3.455198 2.144006 2.772163 4.208103 19 H 4.041874 2.705321 2.137745 3.486107 4.655818 6 7 8 9 10 6 C 0.000000 7 H 2.184407 0.000000 8 H 3.441911 2.495635 0.000000 9 H 2.130327 4.306225 5.013216 0.000000 10 H 1.089335 2.458926 4.306354 2.493030 0.000000 11 S 4.906320 6.304748 5.597952 4.071822 5.667962 12 O 5.413145 6.424272 5.190000 4.980897 6.311558 13 O 4.554593 6.050492 5.883325 3.715193 5.093801 14 C 3.674000 5.298621 4.649587 2.646097 4.573754 15 H 4.595853 5.989082 4.906656 3.726524 5.557932 16 H 4.042640 5.927654 5.602929 2.449844 4.765736 17 C 4.207276 4.570916 2.643615 4.646238 5.291660 18 H 4.906025 5.558303 3.725975 4.907631 5.985828 19 H 4.868140 4.765125 2.448346 5.602411 5.924053 11 12 13 14 15 11 S 0.000000 12 O 1.408590 0.000000 13 O 1.407055 2.630059 0.000000 14 C 2.958134 3.360173 3.606682 0.000000 15 H 3.093250 3.123856 4.086353 1.080499 0.000000 16 H 3.237511 3.964718 3.684729 1.079561 1.801884 17 C 3.864539 3.183270 4.712490 2.947239 2.713628 18 H 3.496747 2.699469 4.596043 2.715059 2.124843 19 H 4.683546 3.795455 5.516578 4.026092 3.732044 16 17 18 19 16 H 0.000000 17 C 4.025590 0.000000 18 H 3.734778 1.082393 0.000000 19 H 5.105008 1.080576 1.800926 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5206425 0.6609544 0.5713415 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6116775000 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wqt14\Desktop\computational lab\Ex 3\Endo\optTS_endo_xyleneSO2_IRC.chk" B after Tr= -0.000419 0.000108 -0.000182 Rot= 1.000000 0.000046 -0.000083 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130581662917E-01 A.U. after 14 cycles NFock= 13 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=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.40D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.85D-08 Max=6.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.20D-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 -0.000141428 -0.000028388 0.000141810 2 6 -0.000128361 0.000018775 0.000140442 3 6 -0.000062504 0.000066550 -0.000042049 4 6 -0.000031385 0.000019742 -0.000048237 5 6 -0.000009372 0.000009979 -0.000098852 6 6 -0.000037098 0.000026084 0.000008096 7 1 0.000003947 -0.000009156 0.000034900 8 1 -0.000004720 -0.000020613 0.000029169 9 1 -0.000002485 0.000023859 -0.000023067 10 1 -0.000001396 0.000005848 -0.000001752 11 16 0.000252037 -0.000093577 0.000019670 12 8 0.000195854 -0.000086415 0.000155698 13 8 0.000093411 0.000066055 -0.000066549 14 6 -0.000052511 0.000045845 -0.000022384 15 1 -0.000010273 0.000001876 -0.000001198 16 1 -0.000002426 0.000005299 -0.000002446 17 6 -0.000029087 -0.000041483 -0.000168852 18 1 -0.000030883 -0.000006522 -0.000043640 19 1 -0.000001321 -0.000003757 -0.000010757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252037 RMS 0.000073388 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 = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.070766358 at pt 101 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 = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 9.83128 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001463 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.005408 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.00765 -9.83128 2 -0.00761 -9.56564 3 -0.00757 -9.30000 4 -0.00753 -9.03438 5 -0.00748 -8.76875 6 -0.00744 -8.50311 7 -0.00739 -8.23746 8 -0.00733 -7.97179 9 -0.00727 -7.70611 10 -0.00721 -7.44041 11 -0.00714 -7.17470 12 -0.00706 -6.90898 13 -0.00698 -6.64326 14 -0.00689 -6.37753 15 -0.00679 -6.11179 16 -0.00667 -5.84606 17 -0.00655 -5.58032 18 -0.00642 -5.31459 19 -0.00627 -5.04885 20 -0.00611 -4.78312 21 -0.00594 -4.51738 22 -0.00574 -4.25165 23 -0.00553 -3.98591 24 -0.00529 -3.72017 25 -0.00503 -3.45444 26 -0.00474 -3.18870 27 -0.00442 -2.92296 28 -0.00407 -2.65723 29 -0.00369 -2.39149 30 -0.00327 -2.12576 31 -0.00282 -1.86002 32 -0.00235 -1.59429 33 -0.00185 -1.32856 34 -0.00135 -1.06282 35 -0.00087 -0.79710 36 -0.00044 -0.53139 37 -0.00013 -0.26571 38 0.00000 0.00000 39 -0.00017 0.26571 40 -0.00080 0.53135 41 -0.00206 0.79704 42 -0.00415 1.06275 43 -0.00720 1.32847 44 -0.01125 1.59421 45 -0.01620 1.85996 46 -0.02184 2.12570 47 -0.02791 2.39145 48 -0.03411 2.65720 49 -0.04014 2.92292 50 -0.04570 3.18861 51 -0.05052 3.45416 52 -0.05443 3.71934 53 -0.05740 3.98389 54 -0.05962 4.24822 55 -0.06131 4.51274 56 -0.06262 4.77729 57 -0.06370 5.04222 58 -0.06462 5.30753 59 -0.06542 5.57301 60 -0.06613 5.83855 61 -0.06676 6.10412 62 -0.06733 6.36970 63 -0.06783 6.63530 64 -0.06829 6.90092 65 -0.06870 7.16656 66 -0.06907 7.43223 67 -0.06941 7.69792 68 -0.06971 7.96363 69 -0.06999 8.22935 70 -0.07024 8.49509 71 -0.07047 8.76083 72 -0.07067 9.02658 73 -0.07085 9.29234 74 -0.07101 9.55810 75 -0.07115 9.82386 76 -0.07127 10.08962 77 -0.07138 10.35538 78 -0.07147 10.62113 79 -0.07155 10.88688 80 -0.07161 11.15262 81 -0.07167 11.41836 82 -0.07172 11.68410 83 -0.07176 11.94985 84 -0.07180 12.21559 -------------------------------------------------------------------------- Total number of points: 83 Total number of gradient calculations: 84 Total number of Hessian calculations: 84 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.016653 0.121551 -0.657431 2 6 0 -2.321960 1.216618 -0.293864 3 6 0 -1.064781 1.126707 0.468251 4 6 0 -0.664655 -0.219608 0.957232 5 6 0 -1.445568 -1.368193 0.466720 6 6 0 -2.550220 -1.209910 -0.287579 7 1 0 -3.937694 0.186750 -1.234096 8 1 0 -2.654445 2.219357 -0.563295 9 1 0 -1.085214 -2.357399 0.749397 10 1 0 -3.129539 -2.059909 -0.646108 11 16 0 2.287702 -0.406510 -0.432636 12 8 0 2.388892 0.998005 -0.467643 13 8 0 1.886893 -1.450277 -1.286865 14 6 0 0.358277 -0.409576 1.809654 15 1 0 0.940683 0.395599 2.233889 16 1 0 0.645903 -1.381248 2.181911 17 6 0 -0.317959 2.224421 0.673438 18 1 0 0.636397 2.217748 1.184060 19 1 0 -0.595430 3.206984 0.319568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346830 0.000000 3 C 2.467245 1.472889 0.000000 4 C 2.873225 2.524806 1.487201 0.000000 5 C 2.439541 2.833337 2.523792 1.472982 0.000000 6 C 1.458471 2.437249 2.870119 2.466903 1.346950 7 H 1.088627 2.134306 3.469168 3.959776 3.394305 8 H 2.130926 1.090240 2.187464 3.495685 3.923369 9 H 3.443082 3.923204 3.495491 2.188657 1.090087 10 H 2.184408 3.392917 3.957213 3.468870 2.133685 11 S 5.335313 4.889048 3.794930 3.268498 3.958659 12 O 5.479426 4.719123 3.580548 3.582876 4.601632 13 O 5.187639 5.080632 4.293443 3.613989 3.766576 14 C 4.214114 3.775310 2.486890 1.345028 2.444643 15 H 4.908701 4.208141 2.770178 2.141365 3.453701 16 H 4.871816 4.656886 3.486103 2.137010 2.704867 17 C 3.670998 2.442818 1.343437 2.484756 3.771089 18 H 4.596728 3.455198 2.144006 2.772163 4.208103 19 H 4.041874 2.705321 2.137745 3.486107 4.655818 6 7 8 9 10 6 C 0.000000 7 H 2.184407 0.000000 8 H 3.441911 2.495635 0.000000 9 H 2.130327 4.306225 5.013216 0.000000 10 H 1.089335 2.458926 4.306354 2.493030 0.000000 11 S 4.906320 6.304748 5.597952 4.071822 5.667962 12 O 5.413145 6.424272 5.190000 4.980897 6.311558 13 O 4.554593 6.050492 5.883325 3.715193 5.093801 14 C 3.674000 5.298621 4.649587 2.646097 4.573754 15 H 4.595853 5.989082 4.906656 3.726524 5.557932 16 H 4.042640 5.927654 5.602929 2.449844 4.765736 17 C 4.207276 4.570916 2.643615 4.646238 5.291660 18 H 4.906025 5.558303 3.725975 4.907631 5.985828 19 H 4.868140 4.765125 2.448346 5.602411 5.924053 11 12 13 14 15 11 S 0.000000 12 O 1.408590 0.000000 13 O 1.407055 2.630059 0.000000 14 C 2.958134 3.360173 3.606682 0.000000 15 H 3.093250 3.123856 4.086353 1.080499 0.000000 16 H 3.237511 3.964718 3.684729 1.079561 1.801884 17 C 3.864539 3.183270 4.712490 2.947239 2.713628 18 H 3.496747 2.699469 4.596043 2.715059 2.124843 19 H 4.683546 3.795455 5.516578 4.026092 3.732044 16 17 18 19 16 H 0.000000 17 C 4.025590 0.000000 18 H 3.734778 1.082393 0.000000 19 H 5.105008 1.080576 1.800926 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5206425 0.6609544 0.5713415 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18659 -1.11843 -1.09018 -1.01278 -0.99030 Alpha occ. eigenvalues -- -0.90303 -0.83589 -0.76733 -0.73671 -0.71991 Alpha occ. eigenvalues -- -0.62809 -0.60557 -0.59299 -0.56112 -0.54510 Alpha occ. eigenvalues -- -0.54125 -0.52735 -0.52364 -0.50841 -0.49100 Alpha occ. eigenvalues -- -0.48655 -0.44860 -0.44032 -0.43999 -0.42681 Alpha occ. eigenvalues -- -0.40058 -0.39697 -0.35204 -0.31919 Alpha virt. eigenvalues -- -0.02976 -0.01290 0.01531 0.03718 0.03973 Alpha virt. eigenvalues -- 0.09352 0.11225 0.13954 0.14317 0.15385 Alpha virt. eigenvalues -- 0.16796 0.18938 0.19573 0.19906 0.21106 Alpha virt. eigenvalues -- 0.21447 0.21705 0.22046 0.22288 0.22488 Alpha virt. eigenvalues -- 0.22668 0.22791 0.23884 0.30516 0.31330 Alpha virt. eigenvalues -- 0.31678 0.32812 0.35404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.155990 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.148147 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.984096 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.901488 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.194931 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.110235 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850885 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849569 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.843953 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853630 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.855095 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.582263 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.571771 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.428334 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834479 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839114 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.317296 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834799 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 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 S 0.000000 12 O 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.843924 Mulliken charges: 1 1 C -0.155990 2 C -0.148147 3 C 0.015904 4 C 0.098512 5 C -0.194931 6 C -0.110235 7 H 0.149115 8 H 0.150431 9 H 0.156047 10 H 0.146370 11 S 1.144905 12 O -0.582263 13 O -0.571771 14 C -0.428334 15 H 0.165521 16 H 0.160886 17 C -0.317296 18 H 0.165201 19 H 0.156076 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006875 2 C 0.002284 3 C 0.015904 4 C 0.098512 5 C -0.038884 6 C 0.036135 11 S 1.144905 12 O -0.582263 13 O -0.571771 14 C -0.101927 17 C 0.003981 APT charges: 1 1 C -0.155990 2 C -0.148147 3 C 0.015904 4 C 0.098512 5 C -0.194931 6 C -0.110235 7 H 0.149115 8 H 0.150431 9 H 0.156047 10 H 0.146370 11 S 1.144905 12 O -0.582263 13 O -0.571771 14 C -0.428334 15 H 0.165521 16 H 0.160886 17 C -0.317296 18 H 0.165201 19 H 0.156076 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.006875 2 C 0.002284 3 C 0.015904 4 C 0.098512 5 C -0.038884 6 C 0.036135 11 S 1.144905 12 O -0.582263 13 O -0.571771 14 C -0.101927 17 C 0.003981 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1276 Y= 0.2629 Z= 1.4868 Tot= 1.5153 N-N= 3.286116775000D+02 E-N=-5.858636599985D+02 KE=-3.419243215328D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.540 17.862 120.039 34.994 10.030 44.925 This type of calculation cannot be archived. I WANT IT ALL - RICH, THIN, AND CHOCOLATE. Job cpu time: 0 days 0 hours 8 minutes 2.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 15 18:59:03 2017.