Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5512. 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 01-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_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 3.01062 0.27094 -0.59283 C 2.13077 1.19709 -0.14352 C 0.88553 0.81571 0.51366 C 0.5843 -0.6061 0.64644 C 1.56501 -1.55537 0.12493 C 2.7183 -1.14013 -0.45081 H 0.06735 2.80566 0.56369 H 3.94773 0.55192 -1.06813 H 2.32855 2.26451 -0.24831 C -0.04231 1.76636 0.85066 C -0.63212 -1.04361 1.10562 H 1.33606 -2.61442 0.23657 H 3.45719 -1.84978 -0.82351 H -1.24751 -0.46784 1.78913 O -1.45911 1.18628 -0.55452 O -3.25491 -0.6511 -0.16729 S -1.98377 -0.16875 -0.60361 H -0.8671 1.59382 1.53242 H -0.89053 -2.09472 1.12547 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 3.010617 0.270944 -0.592827 2 6 0 2.130772 1.197085 -0.143516 3 6 0 0.885528 0.815713 0.513655 4 6 0 0.584304 -0.606097 0.646439 5 6 0 1.565009 -1.555365 0.124932 6 6 0 2.718302 -1.140129 -0.450812 7 1 0 0.067346 2.805662 0.563694 8 1 0 3.947727 0.551921 -1.068127 9 1 0 2.328546 2.264512 -0.248308 10 6 0 -0.042309 1.766355 0.850657 11 6 0 -0.632118 -1.043607 1.105618 12 1 0 1.336057 -2.614422 0.236565 13 1 0 3.457185 -1.849783 -0.823505 14 1 0 -1.247512 -0.467837 1.789126 15 8 0 -1.459105 1.186277 -0.554518 16 8 0 -3.254907 -0.651103 -0.167290 17 16 0 -1.983766 -0.168747 -0.603609 18 1 0 -0.867100 1.593822 1.532422 19 1 0 -0.890529 -2.094716 1.125469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354158 0.000000 3 C 2.457047 1.458750 0.000000 4 C 2.862163 2.503409 1.459422 0.000000 5 C 2.437286 2.822788 2.496960 1.461117 0.000000 6 C 1.448014 2.429443 2.848609 2.458271 1.354248 7 H 4.052799 2.710239 2.152167 3.451694 4.631853 8 H 1.087673 2.138333 3.456687 3.948842 3.397262 9 H 2.135001 1.090640 2.182179 3.476111 3.913280 10 C 3.693272 2.456569 1.370464 2.462291 3.760847 11 C 4.228744 3.770225 2.471991 1.371839 2.459880 12 H 3.437642 3.911984 3.470674 2.183231 1.089258 13 H 2.179477 3.391926 3.937802 3.458459 2.136948 14 H 4.934689 4.233187 2.797175 2.163423 3.444203 15 O 4.562644 3.613344 2.603001 2.971603 4.138057 16 O 6.347286 5.694023 4.445046 3.924758 4.912705 17 S 5.013712 4.359657 3.232691 2.889443 3.879083 18 H 4.615558 3.457370 2.171415 2.780501 4.220611 19 H 4.875226 4.644840 3.463999 2.149555 2.705853 6 7 8 9 10 6 C 0.000000 7 H 4.860664 0.000000 8 H 2.180733 4.774887 0.000000 9 H 3.432856 2.462766 2.495359 0.000000 10 C 4.214551 1.083758 4.590966 2.660233 0.000000 11 C 3.695552 3.949659 5.314683 4.641368 2.882493 12 H 2.134626 5.576195 4.306828 5.002413 4.633380 13 H 1.090164 5.923554 2.463464 4.304893 5.303370 14 H 4.604018 3.734479 6.016171 4.940148 2.706446 15 O 4.782640 2.490554 5.468092 3.950020 2.078056 16 O 5.999896 4.849838 7.357765 6.299391 4.147422 17 S 4.803787 3.796942 5.993142 4.964174 3.103025 18 H 4.925730 1.811127 5.570545 3.719271 1.083906 19 H 4.052106 5.024621 5.935088 5.590400 3.962684 11 12 13 14 15 11 C 0.000000 12 H 2.663912 0.000000 13 H 4.592802 2.491507 0.000000 14 H 1.085083 3.700419 5.556059 0.000000 15 O 2.900404 4.783728 5.784455 2.876375 0.000000 16 O 2.941662 5.009458 6.849791 2.809054 2.598233 17 S 2.348146 4.208140 5.698963 2.521251 1.453881 18 H 2.682053 4.923664 6.009014 2.112119 2.207234 19 H 1.082590 2.453147 4.770860 1.792934 3.729685 16 17 18 19 16 O 0.000000 17 S 1.427880 0.000000 18 H 3.691928 2.986004 0.000000 19 H 3.057046 2.809668 3.710993 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0114173 0.6909257 0.5919794 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3210778952 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372769986853E-02 A.U. after 21 cycles NFock= 20 Conv=0.62D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.70D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=8.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=5.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.85D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.26D-06 Max=9.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.30D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.54D-07 Max=5.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.49D-07 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.16D-08 Max=2.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.26D-09 Max=4.79D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16873 -1.10169 -1.08054 -1.01847 -0.99247 Alpha occ. eigenvalues -- -0.90572 -0.84893 -0.77592 -0.74766 -0.71677 Alpha occ. eigenvalues -- -0.63688 -0.61355 -0.59379 -0.56139 -0.54488 Alpha occ. eigenvalues -- -0.54016 -0.53154 -0.51863 -0.51314 -0.49682 Alpha occ. eigenvalues -- -0.48166 -0.45782 -0.44363 -0.43623 -0.42759 Alpha occ. eigenvalues -- -0.40143 -0.38041 -0.34386 -0.31285 Alpha virt. eigenvalues -- -0.03886 -0.01306 0.02284 0.03063 0.04073 Alpha virt. eigenvalues -- 0.08865 0.10094 0.13862 0.14009 0.15603 Alpha virt. eigenvalues -- 0.16546 0.17957 0.18549 0.18985 0.20313 Alpha virt. eigenvalues -- 0.20568 0.20983 0.21087 0.21234 0.21967 Alpha virt. eigenvalues -- 0.22121 0.22266 0.23443 0.27928 0.28867 Alpha virt. eigenvalues -- 0.29457 0.29991 0.33112 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.221113 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.069812 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142390 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.795466 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.259811 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.055080 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.852220 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845506 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856664 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.089298 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.543475 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839405 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.858719 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.821373 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.638931 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.633323 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.801758 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852374 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 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.823281 Mulliken charges: 1 1 C -0.221113 2 C -0.069812 3 C -0.142390 4 C 0.204534 5 C -0.259811 6 C -0.055080 7 H 0.147780 8 H 0.154494 9 H 0.143336 10 C -0.089298 11 C -0.543475 12 H 0.160595 13 H 0.141281 14 H 0.178627 15 O -0.638931 16 O -0.633323 17 S 1.198242 18 H 0.147626 19 H 0.176719 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066619 2 C 0.073524 3 C -0.142390 4 C 0.204534 5 C -0.099215 6 C 0.086201 10 C 0.206108 11 C -0.188130 15 O -0.638931 16 O -0.633323 17 S 1.198242 APT charges: 1 1 C -0.221113 2 C -0.069812 3 C -0.142390 4 C 0.204534 5 C -0.259811 6 C -0.055080 7 H 0.147780 8 H 0.154494 9 H 0.143336 10 C -0.089298 11 C -0.543475 12 H 0.160595 13 H 0.141281 14 H 0.178627 15 O -0.638931 16 O -0.633323 17 S 1.198242 18 H 0.147626 19 H 0.176719 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.066619 2 C 0.073524 3 C -0.142390 4 C 0.204534 5 C -0.099215 6 C 0.086201 10 C 0.206108 11 C -0.188130 15 O -0.638931 16 O -0.633323 17 S 1.198242 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8243 Y= 0.5569 Z= -0.3786 Tot= 2.9035 N-N= 3.373210778952D+02 E-N=-6.031584512578D+02 KE=-3.430485843503D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.259 14.934 106.591 -18.809 -1.835 37.923 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004702 -0.000012488 -0.000002856 2 6 -0.000014415 -0.000000277 0.000009819 3 6 0.000054727 -0.000044692 -0.000003638 4 6 0.000053889 0.000023502 -0.000016923 5 6 -0.000013380 0.000004493 0.000009317 6 6 0.000008628 0.000009727 -0.000003935 7 1 0.000014361 0.000014083 0.000011026 8 1 -0.000000445 -0.000000217 0.000000155 9 1 0.000000179 -0.000000371 0.000000264 10 6 -0.000072379 0.000003784 -0.000029183 11 6 -0.000018265 -0.000014317 0.000019662 12 1 0.000000145 0.000000248 -0.000000064 13 1 -0.000000346 0.000000246 -0.000000118 14 1 0.000001236 0.000004231 0.000014634 15 8 0.000012537 0.000054681 0.000000392 16 8 -0.000015228 -0.000003948 0.000004626 17 16 -0.000030102 -0.000020575 -0.000042813 18 1 0.000006746 -0.000001932 0.000015335 19 1 0.000007410 -0.000016177 0.000014299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072379 RMS 0.000020894 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 0.2692 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 3.057797 0.271534 -0.573596 2 6 0 2.175504 1.197779 -0.124629 3 6 0 0.931788 0.813648 0.528578 4 6 0 0.632019 -0.603703 0.661593 5 6 0 1.611621 -1.553314 0.144419 6 6 0 2.766192 -1.137784 -0.431880 7 1 0 0.094245 2.799474 0.556783 8 1 0 3.995015 0.554357 -1.047425 9 1 0 2.373395 2.265155 -0.229059 10 6 0 -0.011136 1.761946 0.853351 11 6 0 -0.595153 -1.038473 1.109619 12 1 0 1.383358 -2.612400 0.256315 13 1 0 3.504550 -1.848426 -0.803890 14 1 0 -1.197931 -0.469755 1.810897 15 8 0 -1.399147 1.190335 -0.523719 16 8 0 -3.206336 -0.647168 -0.148022 17 16 0 -1.930104 -0.169515 -0.579317 18 1 0 -0.818333 1.592856 1.558005 19 1 0 -0.850539 -2.090511 1.130033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355708 0.000000 3 C 2.455319 1.456388 0.000000 4 C 2.859394 2.499166 1.454798 0.000000 5 C 2.436605 2.821146 2.492441 1.459058 0.000000 6 C 1.446130 2.428615 2.845278 2.456750 1.355663 7 H 4.055968 2.713187 2.155406 3.446998 4.628092 8 H 1.087603 2.139197 3.454617 3.946085 3.397549 9 H 2.135799 1.090577 2.181540 3.472175 3.911585 10 C 3.698088 2.460919 1.376172 2.459007 3.758573 11 C 4.230056 3.768385 2.469718 1.376845 2.463031 12 H 3.436505 3.910252 3.466388 2.182573 1.089168 13 H 2.178727 3.392215 3.934618 3.456648 2.137654 14 H 4.934221 4.231666 2.797707 2.165077 3.441632 15 O 4.550938 3.596868 2.585049 2.957899 4.127801 16 O 6.345431 5.689339 4.440252 3.923051 4.911143 17 S 5.007366 4.351120 3.222493 2.879730 3.870724 18 H 4.616709 3.456936 2.174812 2.780638 4.219158 19 H 4.874084 4.641547 3.460141 2.151281 2.705965 6 7 8 9 10 6 C 0.000000 7 H 4.859913 0.000000 8 H 2.179964 4.778078 0.000000 9 H 3.431533 2.469325 2.495235 0.000000 10 C 4.215899 1.084215 4.595700 2.666612 0.000000 11 C 3.699287 3.938366 5.315974 4.638781 2.872124 12 H 2.135494 5.571397 4.306836 5.000630 4.629899 13 H 1.090218 5.923224 2.464393 4.304822 5.304836 14 H 4.603323 3.732342 6.015438 4.939183 2.702937 15 O 4.772696 2.446842 5.456713 3.933718 2.037066 16 O 5.999364 4.823891 7.356089 6.294568 4.125031 17 S 4.797341 3.768767 5.987499 4.956854 3.076608 18 H 4.925938 1.814158 5.570912 3.719236 1.084756 19 H 4.053148 5.013301 5.934310 5.586834 3.952540 11 12 13 14 15 11 C 0.000000 12 H 2.668311 0.000000 13 H 4.596206 2.491415 0.000000 14 H 1.085620 3.697391 5.554383 0.000000 15 O 2.877808 4.776147 5.775709 2.871728 0.000000 16 O 2.924561 5.009083 6.849028 2.811144 2.604515 17 S 2.321569 4.200595 5.692507 2.517806 1.460890 18 H 2.678573 4.921994 6.009018 2.112443 2.198396 19 H 1.082785 2.454801 4.771317 1.791956 3.714811 16 17 18 19 16 O 0.000000 17 S 1.429313 0.000000 18 H 3.691991 2.984984 0.000000 19 H 3.044084 2.788829 3.708287 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0254125 0.6935671 0.5933881 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6742709055 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= 0.089548 0.002011 0.034217 Rot= 1.000000 0.000041 0.000020 -0.000030 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.392473838798E-02 A.U. after 15 cycles NFock= 14 Conv=0.94D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.64D-03 Max=7.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.54D-04 Max=5.82D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.16D-05 Max=7.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.82D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.31D-06 Max=9.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.51D-06 Max=2.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.31D-07 Max=6.68D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.74D-07 Max=1.49D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=3.63D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.91D-09 Max=5.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019684 -0.000264806 0.000084936 2 6 -0.000495072 -0.000002309 0.000220793 3 6 0.000291583 -0.000795064 -0.000502724 4 6 0.000499625 0.000363132 -0.000543268 5 6 -0.000279101 0.000154690 0.000268975 6 6 0.000168584 0.000290157 0.000018827 7 1 -0.000139420 -0.000061107 -0.000162826 8 1 -0.000006311 0.000011646 0.000018458 9 1 -0.000025538 -0.000006029 0.000006198 10 6 -0.002673347 -0.000542709 -0.001938693 11 6 -0.001714555 0.000516215 -0.001613420 12 1 -0.000003704 0.000009145 0.000009994 13 1 -0.000005532 0.000003567 0.000008649 14 1 0.000118133 -0.000112305 0.000057594 15 8 0.002296670 0.001092785 0.002072265 16 8 0.000112959 0.000374171 0.000187589 17 16 0.001680830 -0.001090005 0.001810070 18 1 0.000193369 0.000055501 0.000068518 19 1 -0.000038857 0.000003325 -0.000071936 ------------------------------------------------------------------- Cartesian Forces: Max 0.002673347 RMS 0.000813139 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 = 0.000003689 at pt 44 Maximum DWI gradient std dev = 0.071964586 at pt 28 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 = 0.26906 NET REACTION COORDINATE UP TO THIS POINT = 0.26906 # 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 3.057678 0.270535 -0.572799 2 6 0 2.172838 1.197285 -0.123444 3 6 0 0.931504 0.809830 0.525366 4 6 0 0.633228 -0.602003 0.658453 5 6 0 1.610594 -1.552192 0.145880 6 6 0 2.766806 -1.136355 -0.431497 7 1 0 0.076262 2.792599 0.535124 8 1 0 3.994602 0.555595 -1.045700 9 1 0 2.371068 2.264506 -0.227945 10 6 0 -0.028719 1.756184 0.837587 11 6 0 -0.605953 -1.033979 1.096276 12 1 0 1.382939 -2.611323 0.257481 13 1 0 3.504071 -1.848382 -0.803190 14 1 0 -1.193402 -0.473729 1.817573 15 8 0 -1.386250 1.194951 -0.511263 16 8 0 -3.205779 -0.645090 -0.146943 17 16 0 -1.924731 -0.171772 -0.573882 18 1 0 -0.814672 1.592039 1.567979 19 1 0 -0.856065 -2.087470 1.119764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357839 0.000000 3 C 2.453043 1.453267 0.000000 4 C 2.855742 2.493833 1.449122 0.000000 5 C 2.435751 2.819268 2.486829 1.456309 0.000000 6 C 1.443576 2.427667 2.841049 2.454726 1.357612 7 H 4.059205 2.715579 2.159376 3.442200 4.624164 8 H 1.087530 2.140361 3.451876 3.942462 3.397958 9 H 2.136885 1.090493 2.180803 3.467371 3.909635 10 C 3.704348 2.466334 1.383870 2.455873 3.756482 11 C 4.231992 3.766687 2.467659 1.383423 2.466754 12 H 3.434999 3.908265 3.461191 2.181791 1.089055 13 H 2.177649 3.392687 3.930554 3.454216 2.138626 14 H 4.933507 4.229824 2.798669 2.167161 3.438027 15 O 4.539475 3.580157 2.568054 2.945432 4.118216 16 O 6.344337 5.685457 4.436880 3.922817 4.909789 17 S 5.002003 4.343649 3.214027 2.871742 3.862919 18 H 4.617835 3.455714 2.178996 2.781631 4.217874 19 H 4.872611 4.637826 3.455873 2.153465 2.705435 6 7 8 9 10 6 C 0.000000 7 H 4.859019 0.000000 8 H 2.178858 4.780855 0.000000 9 H 3.429854 2.475336 2.494988 0.000000 10 C 4.218094 1.084740 4.601662 2.674458 0.000000 11 C 3.704062 3.927213 5.317885 4.636401 2.860966 12 H 2.136659 5.566584 4.306789 4.998574 4.626491 13 H 1.090274 5.922809 2.465469 4.304701 5.307133 14 H 4.602243 3.731705 6.014418 4.938372 2.699884 15 O 4.763321 2.405483 5.444995 3.916843 1.994309 16 O 5.999507 4.801532 7.354923 6.290749 4.102332 17 S 4.791786 3.744511 5.982489 4.950657 3.050266 18 H 4.926360 1.817113 5.570875 3.718399 1.085421 19 H 4.054161 5.002610 5.933295 5.583045 3.941802 11 12 13 14 15 11 C 0.000000 12 H 2.673440 0.000000 13 H 4.600383 2.491246 0.000000 14 H 1.085931 3.693335 5.551966 0.000000 15 O 2.856776 4.769392 5.767351 2.871438 0.000000 16 O 2.907907 5.008589 6.848406 2.817508 2.613266 17 S 2.296084 4.193239 5.686431 2.518944 1.470311 18 H 2.676198 4.920889 6.009200 2.114978 2.192631 19 H 1.083029 2.455828 4.771342 1.790221 3.703462 16 17 18 19 16 O 0.000000 17 S 1.430871 0.000000 18 H 3.696363 2.988449 0.000000 19 H 3.034166 2.771350 3.706938 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0385234 0.6959353 0.5946335 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9889095277 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= -0.000199 -0.000081 -0.000111 Rot= 1.000000 0.000031 0.000003 -0.000025 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.464657262648E-02 A.U. after 16 cycles NFock= 15 Conv=0.42D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=7.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.91D-04 Max=6.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.76D-05 Max=8.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.89D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.26D-06 Max=8.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.62D-06 Max=3.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.97D-07 Max=7.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.99D-07 Max=1.70D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.23D-08 Max=3.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.01D-09 Max=6.00D-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 0.000020955 -0.000515856 0.000222923 2 6 -0.001008143 -0.000076787 0.000500974 3 6 0.000322811 -0.001536840 -0.001148245 4 6 0.000813527 0.000660914 -0.001171351 5 6 -0.000510420 0.000376730 0.000577090 6 6 0.000322544 0.000587944 0.000059267 7 1 -0.000427451 -0.000160837 -0.000503881 8 1 -0.000012130 0.000031155 0.000040283 9 1 -0.000060335 -0.000016204 0.000024401 10 6 -0.006180385 -0.001635939 -0.004923346 11 6 -0.003888806 0.001425673 -0.004104999 12 1 -0.000011348 0.000025380 0.000026155 13 1 -0.000015959 0.000003713 0.000015608 14 1 0.000220020 -0.000199664 0.000138407 15 8 0.005699235 0.002463338 0.005294831 16 8 0.000240165 0.000826481 0.000458283 17 16 0.004308772 -0.002396043 0.004554604 18 1 0.000300240 0.000064026 0.000183131 19 1 -0.000133294 0.000072816 -0.000244136 ------------------------------------------------------------------- Cartesian Forces: Max 0.006180385 RMS 0.001971412 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 = 0.000005382 at pt 68 Maximum DWI gradient std dev = 0.038090195 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 = 0.26903 NET REACTION COORDINATE UP TO THIS POINT = 0.53808 # 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 3.057673 0.269221 -0.572095 2 6 0 2.170183 1.196848 -0.122008 3 6 0 0.931836 0.805712 0.522120 4 6 0 0.635024 -0.600188 0.655174 5 6 0 1.609419 -1.551024 0.147468 6 6 0 2.767588 -1.134775 -0.431258 7 1 0 0.060262 2.786434 0.515791 8 1 0 3.994096 0.556766 -1.044359 9 1 0 2.368925 2.263831 -0.226957 10 6 0 -0.046751 1.750674 0.822002 11 6 0 -0.617055 -1.029405 1.083401 12 1 0 1.382446 -2.610250 0.258407 13 1 0 3.503453 -1.848424 -0.802766 14 1 0 -1.187620 -0.478513 1.825537 15 8 0 -1.373142 1.200567 -0.499013 16 8 0 -3.205449 -0.643393 -0.145853 17 16 0 -1.919745 -0.174400 -0.568731 18 1 0 -0.809435 1.592517 1.578884 19 1 0 -0.860869 -2.084541 1.110738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360408 0.000000 3 C 2.450370 1.449618 0.000000 4 C 2.851541 2.487984 1.443038 0.000000 5 C 2.434852 2.817424 2.480663 1.453031 0.000000 6 C 1.440552 2.426725 2.836266 2.452334 1.359979 7 H 4.062552 2.717598 2.164010 3.437876 4.620508 8 H 1.087476 2.141750 3.448662 3.938314 3.398516 9 H 2.138215 1.090397 2.180012 3.462250 3.907706 10 C 3.711557 2.472382 1.393023 2.453406 3.754877 11 C 4.234468 3.765356 2.466121 1.391153 2.470879 12 H 3.433288 3.906308 3.455632 2.180919 1.088936 13 H 2.176315 3.393335 3.925937 3.451314 2.139803 14 H 4.932571 4.227837 2.800040 2.169467 3.433602 15 O 4.528230 3.563327 2.551774 2.933871 4.109120 16 O 6.343598 5.681943 4.434323 3.923359 4.908440 17 S 4.997149 4.336749 3.206569 2.864626 3.855260 18 H 4.618695 3.453652 2.183537 2.783462 4.216830 19 H 4.871047 4.634054 3.451642 2.156047 2.704599 6 7 8 9 10 6 C 0.000000 7 H 4.858230 0.000000 8 H 2.177504 4.783360 0.000000 9 H 3.428002 2.480870 2.494674 0.000000 10 C 4.221016 1.085365 4.608379 2.683121 0.000000 11 C 3.709596 3.916831 5.320339 4.634492 2.849984 12 H 2.138055 5.562249 4.306727 4.996537 4.623623 13 H 1.090326 5.922505 2.466583 4.304573 5.310115 14 H 4.600812 3.732630 6.013176 4.937833 2.697765 15 O 4.754373 2.366316 5.433151 3.899694 1.951157 16 O 6.000007 4.781878 7.353988 6.287462 4.079910 17 S 4.786680 3.723326 5.977820 4.945146 3.024591 18 H 4.926853 1.819884 5.570287 3.716679 1.086081 19 H 4.055306 4.992880 5.932253 5.579368 3.931289 11 12 13 14 15 11 C 0.000000 12 H 2.679121 0.000000 13 H 4.605107 2.491012 0.000000 14 H 1.086182 3.688555 5.548946 0.000000 15 O 2.836983 4.763326 5.759322 2.873545 0.000000 16 O 2.891341 5.008067 6.847847 2.825809 2.623405 17 S 2.271029 4.185927 5.680511 2.522104 1.481272 18 H 2.675254 4.920493 6.009437 2.119676 2.188390 19 H 1.083285 2.456685 4.771222 1.788024 3.694003 16 17 18 19 16 O 0.000000 17 S 1.432416 0.000000 18 H 3.703362 2.994500 0.000000 19 H 3.025390 2.755082 3.707096 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0508444 0.6981490 0.5957599 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2767461761 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= -0.000142 -0.000070 -0.000059 Rot= 1.000000 0.000023 -0.000005 -0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.610914781174E-02 A.U. after 16 cycles NFock= 15 Conv=0.65D-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=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.51D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.43D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.21D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.49D-05 Max=9.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=9.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.54D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=8.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.22D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=4.96D-08 Max=4.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.73D-09 Max=7.21D-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 0.000063539 -0.000963289 0.000377403 2 6 -0.001682524 -0.000182038 0.000981962 3 6 0.000579632 -0.002611261 -0.002017102 4 6 0.001431580 0.001079529 -0.002068292 5 6 -0.000858953 0.000707741 0.001042718 6 6 0.000595275 0.001039336 0.000067787 7 1 -0.000735424 -0.000279176 -0.000870757 8 1 -0.000024776 0.000056305 0.000055868 9 1 -0.000103344 -0.000032968 0.000045015 10 6 -0.011154144 -0.003115432 -0.009051741 11 6 -0.006852949 0.002698429 -0.007307559 12 1 -0.000024548 0.000049094 0.000039517 13 1 -0.000035511 0.000000574 0.000015722 14 1 0.000385534 -0.000323818 0.000333839 15 8 0.010457718 0.004934483 0.009607302 16 8 0.000232363 0.001243314 0.000859486 17 16 0.007480889 -0.004540591 0.007886255 18 1 0.000466269 0.000103756 0.000414842 19 1 -0.000220624 0.000136012 -0.000412268 ------------------------------------------------------------------- Cartesian Forces: Max 0.011154144 RMS 0.003555611 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 = 0.000005504 at pt 68 Maximum DWI gradient std dev = 0.016171661 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 = 0.26908 NET REACTION COORDINATE UP TO THIS POINT = 0.80717 # 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 3.057774 0.267631 -0.571467 2 6 0 2.167539 1.196480 -0.120344 3 6 0 0.932697 0.801445 0.518812 4 6 0 0.637314 -0.598411 0.651775 5 6 0 1.608118 -1.549836 0.149172 6 6 0 2.768542 -1.133071 -0.431142 7 1 0 0.045970 2.780913 0.498646 8 1 0 3.993511 0.557894 -1.043366 9 1 0 2.366947 2.263151 -0.226078 10 6 0 -0.065222 1.745323 0.806526 11 6 0 -0.628282 -1.024839 1.071115 12 1 0 1.381934 -2.609216 0.259113 13 1 0 3.502725 -1.848540 -0.802581 14 1 0 -1.180817 -0.483904 1.834340 15 8 0 -1.359894 1.207087 -0.486912 16 8 0 -3.205313 -0.641981 -0.144744 17 16 0 -1.915113 -0.177322 -0.563878 18 1 0 -0.802888 1.594011 1.590182 19 1 0 -0.865008 -2.081798 1.102873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363375 0.000000 3 C 2.447370 1.445479 0.000000 4 C 2.846924 2.481811 1.436846 0.000000 5 C 2.433929 2.815642 2.474136 1.449234 0.000000 6 C 1.437119 2.425821 2.831094 2.449633 1.362733 7 H 4.066042 2.719307 2.169098 3.434089 4.617124 8 H 1.087449 2.143347 3.445040 3.933777 3.399231 9 H 2.139775 1.090289 2.179110 3.456992 3.905830 10 C 3.719617 2.479020 1.403399 2.451652 3.753699 11 C 4.237400 3.764365 2.465158 1.399793 2.475295 12 H 3.431407 3.904419 3.449908 2.179904 1.088822 13 H 2.174758 3.394159 3.920911 3.447978 2.141166 14 H 4.931366 4.225632 2.801727 2.171905 3.428434 15 O 4.517247 3.546444 2.536138 2.923229 4.100527 16 O 6.343166 5.678739 4.432484 3.924554 4.907108 17 S 4.992760 4.330370 3.200035 2.858323 3.847778 18 H 4.619169 3.450705 2.188207 2.785947 4.215831 19 H 4.869441 4.630304 3.447602 2.158912 2.703495 6 7 8 9 10 6 C 0.000000 7 H 4.857590 0.000000 8 H 2.175943 4.785676 0.000000 9 H 3.426026 2.486009 2.494308 0.000000 10 C 4.224594 1.086094 4.615778 2.692557 0.000000 11 C 3.715764 3.907184 5.323255 4.633032 2.839162 12 H 2.139658 5.558388 4.306666 4.994560 4.621248 13 H 1.090361 5.922346 2.467746 4.304457 5.313692 14 H 4.599050 3.734718 6.011672 4.937435 2.696369 15 O 4.745886 2.329100 5.421258 3.882351 1.907578 16 O 6.000845 4.764556 7.353251 6.284624 4.057624 17 S 4.782019 3.704857 5.973466 4.940249 2.999445 18 H 4.927255 1.822292 5.569071 3.714082 1.086813 19 H 4.056597 4.984068 5.931233 5.575862 3.921013 11 12 13 14 15 11 C 0.000000 12 H 2.685250 0.000000 13 H 4.610254 2.490698 0.000000 14 H 1.086470 3.683203 5.545372 0.000000 15 O 2.818545 4.757977 5.751657 2.877451 0.000000 16 O 2.875063 5.007590 6.847358 2.835550 2.634712 17 S 2.246647 4.178749 5.674762 2.526783 1.493580 18 H 2.675498 4.920600 6.009557 2.126069 2.185014 19 H 1.083611 2.457407 4.770981 1.785510 3.686339 16 17 18 19 16 O 0.000000 17 S 1.433945 0.000000 18 H 3.712314 3.002439 0.000000 19 H 3.017722 2.740038 3.708490 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0623842 0.7002166 0.5967722 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5409648335 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= -0.000093 -0.000061 -0.000018 Rot= 1.000000 0.000017 -0.000012 -0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.852556721389E-02 A.U. after 16 cycles NFock= 15 Conv=0.90D-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=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.44D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.45D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.36D-04 Max=6.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.00D-04 Max=9.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=3.67D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.00D-06 Max=8.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.24D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.79D-07 Max=7.72D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=2.31D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 27 RMS=5.69D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.07D-08 Max=8.88D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.13D-09 Max=1.32D-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 0.000152031 -0.001613617 0.000547719 2 6 -0.002482239 -0.000269589 0.001655858 3 6 0.001052961 -0.003869667 -0.003121578 4 6 0.002314171 0.001475389 -0.003212675 5 6 -0.001318199 0.001100932 0.001655139 6 6 0.001000117 0.001633368 0.000041568 7 1 -0.001040707 -0.000402811 -0.001226197 8 1 -0.000044210 0.000086541 0.000062648 9 1 -0.000150787 -0.000053020 0.000063816 10 6 -0.017372949 -0.004880484 -0.014081103 11 6 -0.010453840 0.004215941 -0.010953671 12 1 -0.000039665 0.000075289 0.000046921 13 1 -0.000063110 -0.000006284 0.000008381 14 1 0.000615465 -0.000493637 0.000601842 15 8 0.016346831 0.008556961 0.014798807 16 8 0.000102954 0.001622448 0.001369077 17 16 0.010978300 -0.007574666 0.011616121 18 1 0.000708603 0.000193773 0.000708469 19 1 -0.000305728 0.000203132 -0.000581143 ------------------------------------------------------------------- Cartesian Forces: Max 0.017372949 RMS 0.005490020 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 = 0.000003976 at pt 69 Maximum DWI gradient std dev = 0.008365952 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 = 0.26911 NET REACTION COORDINATE UP TO THIS POINT = 1.07627 # 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 3.057955 0.265839 -0.570881 2 6 0 2.164923 1.196190 -0.118499 3 6 0 0.933888 0.797260 0.515418 4 6 0 0.639870 -0.596840 0.648277 5 6 0 1.606727 -1.548656 0.150967 6 6 0 2.769640 -1.131290 -0.431109 7 1 0 0.033073 2.775914 0.483365 8 1 0 3.992861 0.559004 -1.042655 9 1 0 2.365098 2.262490 -0.225305 10 6 0 -0.083996 1.740047 0.791104 11 6 0 -0.639500 -1.020316 1.059346 12 1 0 1.381445 -2.608255 0.259634 13 1 0 3.501912 -1.848715 -0.802572 14 1 0 -1.173336 -0.489716 1.843421 15 8 0 -1.346549 1.214372 -0.474896 16 8 0 -3.205327 -0.640759 -0.143613 17 16 0 -1.910737 -0.180498 -0.559253 18 1 0 -0.795303 1.596368 1.601278 19 1 0 -0.868766 -2.079216 1.095693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366641 0.000000 3 C 2.444200 1.440988 0.000000 4 C 2.842129 2.475619 1.430948 0.000000 5 C 2.433007 2.813961 2.467561 1.445020 0.000000 6 C 1.433399 2.424989 2.825811 2.446760 1.365787 7 H 4.069621 2.720763 2.174297 3.430870 4.613977 8 H 1.087459 2.145094 3.441174 3.929094 3.400089 9 H 2.141515 1.090172 2.178058 3.451859 3.904042 10 C 3.728290 2.486121 1.414545 2.450596 3.752850 11 C 4.240637 3.763642 2.464748 1.408934 2.479885 12 H 3.429411 3.902643 3.444309 2.178708 1.088719 13 H 2.173043 3.395135 3.915741 3.444334 2.142661 14 H 4.929862 4.223196 2.803621 2.174296 3.422646 15 O 4.506505 3.529559 2.520932 2.913395 4.092417 16 O 6.342963 5.675790 4.431175 3.926138 4.905805 17 S 4.988713 4.324412 3.194185 2.852555 3.840420 18 H 4.619110 3.446842 2.192662 2.788924 4.214775 19 H 4.867842 4.626642 3.443892 2.161851 2.702233 6 7 8 9 10 6 C 0.000000 7 H 4.857088 0.000000 8 H 2.174247 4.787833 0.000000 9 H 3.423997 2.490815 2.493900 0.000000 10 C 4.228666 1.086935 4.623667 2.702609 0.000000 11 C 3.722366 3.898136 5.326483 4.631927 2.828451 12 H 2.141410 5.554947 4.306620 4.992685 4.619275 13 H 1.090369 5.922302 2.468964 4.304369 5.317682 14 H 4.596974 3.737581 6.009895 4.937082 2.695528 15 O 4.737834 2.293476 5.409359 3.864864 1.863633 16 O 6.001958 4.749103 7.352660 6.282130 4.035423 17 S 4.777694 3.688606 5.969339 4.935836 2.974716 18 H 4.927427 1.824079 5.567138 3.710561 1.087651 19 H 4.058040 4.975996 5.930274 5.572551 3.910934 11 12 13 14 15 11 C 0.000000 12 H 2.691711 0.000000 13 H 4.615655 2.490294 0.000000 14 H 1.086873 3.677431 5.541309 0.000000 15 O 2.801365 4.753311 5.744341 2.882449 0.000000 16 O 2.859133 5.007207 6.846929 2.846068 2.646944 17 S 2.222881 4.171696 5.669120 2.532236 1.507012 18 H 2.676752 4.921087 6.009422 2.133844 2.181809 19 H 1.084045 2.458114 4.770678 1.782799 3.680048 16 17 18 19 16 O 0.000000 17 S 1.435465 0.000000 18 H 3.722579 3.011535 0.000000 19 H 3.010740 2.725744 3.710921 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0732383 0.7021728 0.5976875 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7878972640 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= -0.000056 -0.000053 0.000002 Rot= 1.000000 0.000011 -0.000017 -0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120279534469E-01 A.U. after 17 cycles NFock= 16 Conv=0.55D-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=1.41D-02 Max=9.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.31D-04 Max=6.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=9.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=3.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.30D-06 Max=7.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.91D-07 Max=6.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=2.08D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=5.88D-08 Max=5.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=1.21D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.24D-09 Max=1.44D-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 0.000269229 -0.002359428 0.000735961 2 6 -0.003295772 -0.000305424 0.002436601 3 6 0.001579640 -0.004983799 -0.004377621 4 6 0.003216970 0.001648626 -0.004483043 5 6 -0.001822974 0.001480541 0.002336933 6 6 0.001487356 0.002271026 0.000004210 7 1 -0.001312241 -0.000514816 -0.001528130 8 1 -0.000068801 0.000119554 0.000061358 9 1 -0.000196557 -0.000071532 0.000078974 10 6 -0.024058927 -0.006782221 -0.019464168 11 6 -0.014184727 0.005772937 -0.014606610 12 1 -0.000051086 0.000097372 0.000048112 13 1 -0.000094568 -0.000016549 -0.000003808 14 1 0.000867411 -0.000682534 0.000867994 15 8 0.022640637 0.012896965 0.020326141 16 8 -0.000090881 0.001989059 0.001931000 17 16 0.014520907 -0.011152176 0.015411940 18 1 0.000991484 0.000324397 0.000981542 19 1 -0.000397101 0.000268002 -0.000757387 ------------------------------------------------------------------- Cartesian Forces: Max 0.024058927 RMS 0.007556139 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 = 0.000001687 at pt 25 Maximum DWI gradient std dev = 0.005512713 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 = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 1.34540 # 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 3.058183 0.263939 -0.570298 2 6 0 2.162363 1.195977 -0.116530 3 6 0 0.935170 0.793378 0.511920 4 6 0 0.642429 -0.595615 0.644703 5 6 0 1.605297 -1.547516 0.152821 6 6 0 2.770839 -1.129490 -0.431111 7 1 0 0.021228 2.771281 0.469568 8 1 0 3.992154 0.560122 -1.042147 9 1 0 2.363344 2.261867 -0.224610 10 6 0 -0.102932 1.734723 0.775650 11 6 0 -0.650589 -1.015838 1.047955 12 1 0 1.381016 -2.607389 0.260019 13 1 0 3.501037 -1.848939 -0.802673 14 1 0 -1.165544 -0.495754 1.852241 15 8 0 -1.333149 1.222265 -0.462886 16 8 0 -3.205432 -0.639628 -0.142458 17 16 0 -1.906498 -0.183881 -0.554758 18 1 0 -0.787003 1.599413 1.611627 19 1 0 -0.872439 -2.076741 1.088718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370070 0.000000 3 C 2.441042 1.436328 0.000000 4 C 2.837416 2.469712 1.425704 0.000000 5 C 2.432108 2.812406 2.461261 1.440547 0.000000 6 C 1.429541 2.424253 2.820711 2.443875 1.369018 7 H 4.073228 2.722050 2.179262 3.428200 4.611031 8 H 1.087505 2.146908 3.437250 3.924519 3.401055 9 H 2.143366 1.090044 2.176837 3.447094 3.902370 10 C 3.737302 2.493550 1.425952 2.450140 3.752206 11 C 4.244004 3.763091 2.464798 1.418131 2.484545 12 H 3.427367 3.901011 3.439106 2.177321 1.088634 13 H 2.171260 3.396226 3.910712 3.440546 2.144215 14 H 4.928053 4.220543 2.805588 2.176440 3.416401 15 O 4.495968 3.512728 2.505885 2.904195 4.084757 16 O 6.342899 5.673037 4.430158 3.927798 4.904545 17 S 4.984862 4.318760 3.188717 2.846974 3.833128 18 H 4.618414 3.442100 2.196572 2.792198 4.213594 19 H 4.866303 4.623129 3.440600 2.164649 2.700954 6 7 8 9 10 6 C 0.000000 7 H 4.856707 0.000000 8 H 2.172502 4.789861 0.000000 9 H 3.421988 2.495374 2.493457 0.000000 10 C 4.233031 1.087913 4.631825 2.713100 0.000000 11 C 3.729172 3.889492 5.329845 4.631043 2.817741 12 H 2.143234 5.551849 4.306600 4.990941 4.617566 13 H 1.090346 5.922339 2.470246 4.304327 5.321872 14 H 4.594609 3.740820 6.007846 4.936683 2.695037 15 O 4.730167 2.259040 5.397484 3.847286 1.819346 16 O 6.003258 4.734999 7.352149 6.279864 4.013225 17 S 4.773568 3.674011 5.965333 4.931757 2.950234 18 H 4.927264 1.825051 5.564440 3.706116 1.088633 19 H 4.059635 4.968431 5.929410 5.569438 3.900950 11 12 13 14 15 11 C 0.000000 12 H 2.698387 0.000000 13 H 4.621134 2.489790 0.000000 14 H 1.087448 3.671395 5.536846 0.000000 15 O 2.785253 4.749267 5.737343 2.887818 0.000000 16 O 2.843562 5.006954 6.846536 2.856688 2.659842 17 S 2.199580 4.164734 5.663508 2.537700 1.521320 18 H 2.678782 4.921822 6.008932 2.142642 2.178100 19 H 1.084616 2.458941 4.770382 1.779999 3.674665 16 17 18 19 16 O 0.000000 17 S 1.436985 0.000000 18 H 3.733486 3.021031 0.000000 19 H 3.003988 2.711680 3.714140 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0835692 0.7040612 0.5985297 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0254499290 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= -0.000033 -0.000046 0.000004 Rot= 1.000000 0.000008 -0.000019 -0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.166019007917E-01 A.U. after 17 cycles NFock= 16 Conv=0.55D-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=9.88D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.08D-04 Max=5.71D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.87D-05 Max=9.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=3.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.62D-06 Max=6.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.08D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.75D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.73D-07 Max=1.89D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=4.67D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.11D-09 Max=1.25D-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 0.000381620 -0.003020554 0.000946672 2 6 -0.003971292 -0.000281247 0.003184865 3 6 0.001884806 -0.005612258 -0.005633511 4 6 0.003791677 0.001465536 -0.005697214 5 6 -0.002258471 0.001759357 0.002965476 6 6 0.001958442 0.002806776 -0.000002816 7 1 -0.001521960 -0.000603242 -0.001745102 8 1 -0.000095190 0.000151937 0.000056035 9 1 -0.000234190 -0.000083759 0.000091081 10 6 -0.030134885 -0.008656395 -0.024487826 11 6 -0.017404965 0.007152763 -0.017824650 12 1 -0.000053468 0.000109693 0.000045707 13 1 -0.000123748 -0.000028890 -0.000016154 14 1 0.001083162 -0.000852314 0.001049753 15 8 0.028363905 0.017225134 0.025465778 16 8 -0.000263754 0.002383492 0.002470840 17 16 0.017843137 -0.014710726 0.018931524 18 1 0.001256950 0.000467797 0.001145216 19 1 -0.000501777 0.000326902 -0.000945674 ------------------------------------------------------------------- Cartesian Forces: Max 0.030134885 RMS 0.009461961 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 = 0.000004937 at pt 27 Maximum DWI gradient std dev = 0.004457077 at pt 25 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 = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 1.61454 # 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 3.058433 0.262020 -0.569684 2 6 0 2.159888 1.195833 -0.114484 3 6 0 0.936323 0.789947 0.508298 4 6 0 0.644764 -0.594806 0.641058 5 6 0 1.603879 -1.546443 0.154699 6 6 0 2.772094 -1.127728 -0.431104 7 1 0 0.010169 2.766894 0.456923 8 1 0 3.991397 0.561267 -1.041766 9 1 0 2.361660 2.261296 -0.223953 10 6 0 -0.121897 1.729247 0.760089 11 6 0 -0.661466 -1.011393 1.036789 12 1 0 1.380682 -2.606632 0.260323 13 1 0 3.500127 -1.849205 -0.802829 14 1 0 -1.157759 -0.501857 1.860366 15 8 0 -1.319742 1.230619 -0.450820 16 8 0 -3.205574 -0.638498 -0.141275 17 16 0 -1.902280 -0.187436 -0.550292 18 1 0 -0.778310 1.602957 1.620798 19 1 0 -0.876280 -2.074309 1.081558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373535 0.000000 3 C 2.438054 1.431682 0.000000 4 C 2.832993 2.464313 1.421329 0.000000 5 C 2.431255 2.810994 2.455480 1.435987 0.000000 6 C 1.425690 2.423629 2.816027 2.441121 1.372303 7 H 4.076792 2.723239 2.183740 3.426025 4.608267 8 H 1.087580 2.148709 3.433434 3.920250 3.402090 9 H 2.145257 1.089911 2.175464 3.442862 3.900832 10 C 3.746406 2.501191 1.437189 2.450135 3.751659 11 C 4.247351 3.762621 2.465170 1.427019 2.489207 12 H 3.425336 3.899537 3.434487 2.175771 1.088565 13 H 2.169498 3.397398 3.906055 3.436775 2.145759 14 H 4.925945 4.217698 2.807495 2.178174 3.409854 15 O 4.485613 3.496020 2.490768 2.895454 4.077534 16 O 6.342891 5.670421 4.429189 3.929256 4.903346 17 S 4.981070 4.313302 3.183325 2.841249 3.825841 18 H 4.617026 3.436563 2.199683 2.795567 4.212243 19 H 4.864874 4.619812 3.437749 2.167150 2.699795 6 7 8 9 10 6 C 0.000000 7 H 4.856429 0.000000 8 H 2.170786 4.791768 0.000000 9 H 3.420065 2.499747 2.492982 0.000000 10 C 4.237503 1.089064 4.640049 2.723871 0.000000 11 C 3.735985 3.881081 5.333178 4.630255 2.806921 12 H 2.145055 5.549031 4.306606 4.989345 4.615990 13 H 1.090294 5.922428 2.471601 4.304349 5.326077 14 H 4.591982 3.744121 6.005532 4.936164 2.694707 15 O 4.722850 2.225489 5.385670 3.829685 1.774757 16 O 6.004654 4.721815 7.351647 6.277718 3.990957 17 S 4.769500 3.660602 5.961336 4.927877 2.925839 18 H 4.926694 1.825117 5.560978 3.700801 1.089792 19 H 4.061378 4.961169 5.928663 5.566514 3.890948 11 12 13 14 15 11 C 0.000000 12 H 2.705191 0.000000 13 H 4.626552 2.489184 0.000000 14 H 1.088215 3.665228 5.532075 0.000000 15 O 2.770004 4.745788 5.730651 2.892973 0.000000 16 O 2.828316 5.006853 6.846159 2.866842 2.673159 17 S 2.176546 4.157817 5.657849 2.542527 1.536270 18 H 2.681333 4.922680 6.008029 2.152119 2.173335 19 H 1.085329 2.460014 4.770170 1.777182 3.669793 16 17 18 19 16 O 0.000000 17 S 1.438516 0.000000 18 H 3.744414 3.030255 0.000000 19 H 2.997079 2.697388 3.717884 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0935537 0.7059231 0.5993230 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2610756805 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= -0.000022 -0.000040 -0.000009 Rot= 1.000000 0.000005 -0.000019 -0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220811366415E-01 A.U. after 17 cycles NFock= 16 Conv=0.59D-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=9.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=5.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.29D-05 Max=9.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.82D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.20D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.57D-07 Max=2.14D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.70D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.02D-08 Max=8.83D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.69D-09 Max=1.17D-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 0.000459299 -0.003447981 0.001181499 2 6 -0.004402898 -0.000209759 0.003778958 3 6 0.001769370 -0.005626291 -0.006750123 4 6 0.003815627 0.000954572 -0.006715556 5 6 -0.002531170 0.001879069 0.003436595 6 6 0.002322242 0.003131646 0.000055376 7 1 -0.001650273 -0.000660777 -0.001862640 8 1 -0.000119442 0.000180442 0.000051948 9 1 -0.000259432 -0.000087423 0.000102548 10 6 -0.034692864 -0.010317194 -0.028519979 11 6 -0.019670603 0.008202079 -0.020328427 12 1 -0.000044284 0.000109707 0.000043898 13 1 -0.000145292 -0.000041210 -0.000023867 14 1 0.001217866 -0.000973513 0.001100768 15 8 0.032675906 0.020854874 0.029567803 16 8 -0.000336729 0.002839028 0.002927338 17 16 0.020760563 -0.017757113 0.021940866 18 1 0.001451562 0.000593301 0.001153625 19 1 -0.000619448 0.000376544 -0.001140632 ------------------------------------------------------------------- Cartesian Forces: Max 0.034692864 RMS 0.010965156 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 = 0.000006875 at pt 28 Maximum DWI gradient std dev = 0.003717720 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 = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 1.88368 # 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 3.058685 0.260152 -0.569006 2 6 0 2.157513 1.195751 -0.112395 3 6 0 0.937176 0.787025 0.504524 4 6 0 0.646712 -0.594418 0.637326 5 6 0 1.602512 -1.545463 0.156577 6 6 0 2.773373 -1.126043 -0.431047 7 1 0 -0.000260 2.762687 0.445193 8 1 0 3.990592 0.562453 -1.041439 9 1 0 2.360034 2.260786 -0.223287 10 6 0 -0.140768 1.723565 0.744394 11 6 0 -0.672108 -1.006963 1.025693 12 1 0 1.380471 -2.605996 0.260596 13 1 0 3.499206 -1.849508 -0.802990 14 1 0 -1.150223 -0.507919 1.867496 15 8 0 -1.306400 1.239316 -0.438675 16 8 0 -3.205701 -0.637293 -0.140058 17 16 0 -1.897978 -0.191144 -0.545762 18 1 0 -0.769506 1.606835 1.628508 19 1 0 -0.880478 -2.071867 1.073933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376935 0.000000 3 C 2.435336 1.427189 0.000000 4 C 2.828982 2.459534 1.417883 0.000000 5 C 2.430464 2.809738 2.450355 1.431488 0.000000 6 C 1.421961 2.423128 2.811893 2.438592 1.375547 7 H 4.080249 2.724368 2.187590 3.424273 4.605686 8 H 1.087672 2.150434 3.429838 3.916394 3.403158 9 H 2.147131 1.089775 2.173984 3.439232 3.899444 10 C 3.755409 2.508939 1.447967 2.450436 3.751146 11 C 4.250584 3.762174 2.465726 1.435378 2.493841 12 H 3.423367 3.898230 3.430540 2.174114 1.088509 13 H 2.167826 3.398626 3.901909 3.433144 2.147245 14 H 4.923554 4.214686 2.809236 2.179399 3.403130 15 O 4.475457 3.479519 2.475444 2.887041 4.070760 16 O 6.342866 5.667882 4.428047 3.930300 4.902212 17 S 4.977220 4.307934 3.177737 2.835097 3.818493 18 H 4.614940 3.430332 2.201861 2.798863 4.210705 19 H 4.863596 4.616719 3.435310 2.169283 2.698867 6 7 8 9 10 6 C 0.000000 7 H 4.856239 0.000000 8 H 2.169152 4.793538 0.000000 9 H 3.418277 2.503949 2.492474 0.000000 10 C 4.241950 1.090431 4.648174 2.734781 0.000000 11 C 3.742674 3.872805 5.336373 4.629473 2.795931 12 H 2.146813 5.546464 4.306634 4.987910 4.614469 13 H 1.090219 5.922548 2.473029 4.304449 5.330165 14 H 4.589116 3.747295 6.002965 4.935484 2.694416 15 O 4.715880 2.192688 5.373974 3.812156 1.729984 16 O 6.006070 4.709271 7.351090 6.275604 3.968592 17 S 4.765365 3.648074 5.957253 4.924085 2.901448 18 H 4.925686 1.824272 5.556788 3.694702 1.091144 19 H 4.063271 4.954090 5.928049 5.563773 3.880859 11 12 13 14 15 11 C 0.000000 12 H 2.712078 0.000000 13 H 4.631828 2.488479 0.000000 14 H 1.089161 3.659026 5.527075 0.000000 15 O 2.755443 4.742856 5.724282 2.897524 0.000000 16 O 2.813312 5.006925 6.845782 2.876109 2.686667 17 S 2.153552 4.150897 5.652073 2.546232 1.551660 18 H 2.684178 4.923570 6.006696 2.162000 2.167157 19 H 1.086170 2.461444 4.770107 1.774384 3.665150 16 17 18 19 16 O 0.000000 17 S 1.440064 0.000000 18 H 3.754861 3.038688 0.000000 19 H 2.989722 2.682504 3.721924 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1033455 0.7077924 0.6000876 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.5006224785 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= -0.000019 -0.000034 -0.000031 Rot= 1.000000 0.000003 -0.000017 -0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.281969386268E-01 A.U. after 17 cycles NFock= 16 Conv=0.50D-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=1.38D-02 Max=9.56D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.27D-03 Max=5.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=8.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.43D-04 Max=4.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.62D-05 Max=9.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.19D-06 Max=5.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.09D-07 Max=5.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.72D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.04D-08 Max=5.87D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.16D-08 Max=8.92D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.00D-09 Max=1.44D-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 0.000487605 -0.003582395 0.001437236 2 6 -0.004568751 -0.000112352 0.004157816 3 6 0.001206113 -0.005134490 -0.007650745 4 6 0.003279631 0.000266360 -0.007489672 5 6 -0.002610485 0.001827590 0.003702125 6 6 0.002531950 0.003213336 0.000193044 7 1 -0.001686903 -0.000682136 -0.001881120 8 1 -0.000138444 0.000202779 0.000053441 9 1 -0.000271009 -0.000083012 0.000116135 10 6 -0.037226448 -0.011560911 -0.031131025 11 6 -0.020856741 0.008851377 -0.022031449 12 1 -0.000024210 0.000098110 0.000046488 13 1 -0.000155955 -0.000051340 -0.000023676 14 1 0.001254724 -0.001035194 0.001021994 15 8 0.035065206 0.023353078 0.032189532 16 8 -0.000265518 0.003367385 0.003271600 17 16 0.023175423 -0.020031095 0.024329718 18 1 0.001545923 0.000679641 0.001016766 19 1 -0.000742112 0.000413269 -0.001328207 ------------------------------------------------------------------- Cartesian Forces: Max 0.037226448 RMS 0.011931941 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 = 0.000007621 at pt 19 Maximum DWI gradient std dev = 0.003117412 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 2.15282 # 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 3.058925 0.258383 -0.568231 2 6 0 2.155237 1.195723 -0.110279 3 6 0 0.937609 0.784595 0.500554 4 6 0 0.648173 -0.594415 0.633458 5 6 0 1.601219 -1.544596 0.158441 6 6 0 2.774651 -1.124460 -0.430906 7 1 0 -0.010110 2.758653 0.434230 8 1 0 3.989743 0.563693 -1.041101 9 1 0 2.358455 2.260343 -0.222561 10 6 0 -0.159414 1.717682 0.728592 11 6 0 -0.682546 -1.002531 1.014504 12 1 0 1.380413 -2.605490 0.260891 13 1 0 3.498300 -1.849839 -0.803113 14 1 0 -1.143106 -0.513888 1.873449 15 8 0 -1.293228 1.248267 -0.426474 16 8 0 -3.205767 -0.635938 -0.138795 17 16 0 -1.893492 -0.195013 -0.541074 18 1 0 -0.760814 1.610916 1.634616 19 1 0 -0.885179 -2.069379 1.065633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380209 0.000000 3 C 2.432936 1.422941 0.000000 4 C 2.825428 2.455399 1.415311 0.000000 5 C 2.429751 2.808646 2.445925 1.427159 0.000000 6 C 1.418424 2.422752 2.808350 2.436334 1.378689 7 H 4.083534 2.725430 2.190771 3.422878 4.603302 8 H 1.087770 2.152047 3.426518 3.912985 3.404237 9 H 2.148950 1.089642 2.172448 3.436201 3.898221 10 C 3.764174 2.516695 1.458120 2.450927 3.750648 11 C 4.253652 3.761711 2.466346 1.443110 2.498452 12 H 3.421493 3.897094 3.427271 2.172419 1.088461 13 H 2.166293 3.399895 3.898324 3.429730 2.148644 14 H 4.920901 4.211534 2.810743 2.180079 3.396312 15 O 4.465557 3.463329 2.459879 2.878883 4.064484 16 O 6.342758 5.665347 4.426538 3.930769 4.901135 17 S 4.973202 4.302550 3.171711 2.828269 3.810997 18 H 4.612188 3.423507 2.203076 2.801972 4.208984 19 H 4.862504 4.613870 3.433226 2.171051 2.698254 6 7 8 9 10 6 C 0.000000 7 H 4.856122 0.000000 8 H 2.167637 4.795131 0.000000 9 H 3.416653 2.507945 2.491933 0.000000 10 C 4.246286 1.092045 4.656073 2.745695 0.000000 11 C 3.749172 3.864634 5.339369 4.628646 2.784775 12 H 2.148471 5.544153 4.306681 4.986644 4.612985 13 H 1.090129 5.922682 2.474529 4.304635 5.334061 14 H 4.586030 3.750274 6.000160 4.934628 2.694115 15 O 4.709298 2.160664 5.362480 3.794821 1.685248 16 O 6.007443 4.697215 7.350417 6.273438 3.946157 17 S 4.761046 3.636274 5.952992 4.920292 2.877061 18 H 4.924243 1.822576 5.551930 3.687913 1.092685 19 H 4.065324 4.947152 5.927585 5.561214 3.870680 11 12 13 14 15 11 C 0.000000 12 H 2.719046 0.000000 13 H 4.636932 2.487681 0.000000 14 H 1.090263 3.652847 5.521902 0.000000 15 O 2.741430 4.740492 5.718292 2.901271 0.000000 16 O 2.798416 5.007188 6.845392 2.884196 2.700147 17 S 2.130328 4.143911 5.646108 2.548466 1.567325 18 H 2.687149 4.924434 6.004948 2.172091 2.159414 19 H 1.087124 2.463318 4.770252 1.771622 3.660555 16 17 18 19 16 O 0.000000 17 S 1.441634 0.000000 18 H 3.764457 3.045975 0.000000 19 H 2.981698 2.666730 3.726094 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1130694 0.7096974 0.6008395 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7482818843 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= -0.000022 -0.000028 -0.000059 Rot= 1.000000 0.000001 -0.000014 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.346353820175E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-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=1.37D-02 Max=9.42D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=5.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=8.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=3.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.03D-05 Max=8.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.42D-06 Max=6.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.95D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.51D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.85D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=5.24D-08 Max=5.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.14D-08 Max=7.87D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.94D-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 0.000465535 -0.003440993 0.001707116 2 6 -0.004507407 -0.000009576 0.004314445 3 6 0.000303336 -0.004355569 -0.008314794 4 6 0.002316338 -0.000429706 -0.008040460 5 6 -0.002519125 0.001627985 0.003762673 6 6 0.002582466 0.003078911 0.000407016 7 1 -0.001629417 -0.000662990 -0.001808952 8 1 -0.000150268 0.000217677 0.000063199 9 1 -0.000269800 -0.000072600 0.000134010 10 6 -0.037558724 -0.012184475 -0.032063960 11 6 -0.021058390 0.009090349 -0.022964653 12 1 0.000003903 0.000077608 0.000056001 13 1 -0.000154596 -0.000057478 -0.000013824 14 1 0.001200255 -0.001041715 0.000843539 15 8 0.035299932 0.024532565 0.033070466 16 8 -0.000042513 0.003960966 0.003504473 17 16 0.025039512 -0.021482898 0.026054392 18 1 0.001536257 0.000718226 0.000781070 19 1 -0.000857294 0.000433713 -0.001491756 ------------------------------------------------------------------- Cartesian Forces: Max 0.037558724 RMS 0.012315858 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 = 0.000007762 at pt 19 Maximum DWI gradient std dev = 0.002777534 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 = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 2.42196 # 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 3.059141 0.256746 -0.567319 2 6 0 2.153040 1.195744 -0.108139 3 6 0 0.937534 0.782596 0.496315 4 6 0 0.649074 -0.594745 0.629366 5 6 0 1.600007 -1.543856 0.160286 6 6 0 2.775917 -1.122990 -0.430641 7 1 0 -0.019354 2.754831 0.423948 8 1 0 3.988853 0.564998 -1.040679 9 1 0 2.356913 2.259971 -0.221711 10 6 0 -0.177683 1.711669 0.712769 11 6 0 -0.692867 -0.998075 1.003031 12 1 0 1.380533 -2.605122 0.261267 13 1 0 3.497435 -1.850189 -0.803144 14 1 0 -1.136525 -0.519773 1.878115 15 8 0 -1.280377 1.257406 -0.414285 16 8 0 -3.205723 -0.634353 -0.137464 17 16 0 -1.888712 -0.199078 -0.536130 18 1 0 -0.752390 1.615103 1.639103 19 1 0 -0.890508 -2.066826 1.056468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383323 0.000000 3 C 2.430854 1.418982 0.000000 4 C 2.822324 2.451872 1.413499 0.000000 5 C 2.429125 2.807722 2.442164 1.423068 0.000000 6 C 1.415121 2.422501 2.805380 2.434362 1.381697 7 H 4.086584 2.726383 2.193304 3.421791 4.601147 8 H 1.087867 2.153527 3.423485 3.910010 3.405315 9 H 2.150693 1.089514 2.170906 3.433722 3.897169 10 C 3.772593 2.524349 1.467562 2.451536 3.750182 11 C 4.256541 3.761214 2.466933 1.450210 2.503072 12 H 3.419732 3.896128 3.424636 2.170748 1.088418 13 H 2.164922 3.401196 3.895285 3.426570 2.149946 14 H 4.918002 4.208259 2.811985 2.180220 3.389438 15 O 4.456025 3.447590 2.444129 2.870967 4.058795 16 O 6.342504 5.662725 4.424477 3.930529 4.900091 17 S 4.968903 4.297030 3.165011 2.820513 3.803234 18 H 4.608817 3.416173 2.203378 2.804834 4.207100 19 H 4.861625 4.611275 3.431430 2.172499 2.698019 6 7 8 9 10 6 C 0.000000 7 H 4.856064 0.000000 8 H 2.166256 4.796480 0.000000 9 H 3.415207 2.511654 2.491358 0.000000 10 C 4.250463 1.093925 4.663631 2.756459 0.000000 11 C 3.755460 3.856587 5.342140 4.627745 2.773515 12 H 2.150011 5.542134 4.306746 4.985551 4.611570 13 H 1.090029 5.922817 2.476095 4.304912 5.337726 14 H 4.582731 3.753093 5.997132 4.933595 2.693835 15 O 4.703198 2.129576 5.351316 3.777843 1.640896 16 O 6.008721 4.685584 7.349569 6.271134 3.923741 17 S 4.756417 3.625166 5.948458 4.916413 2.852775 18 H 4.922392 1.820144 5.546470 3.680523 1.094398 19 H 4.067553 4.940381 5.927283 5.558836 3.860476 11 12 13 14 15 11 C 0.000000 12 H 2.726134 0.000000 13 H 4.641874 2.486798 0.000000 14 H 1.091502 3.646706 5.516588 0.000000 15 O 2.727847 4.738770 5.712779 2.904162 0.000000 16 O 2.783427 5.007661 6.844977 2.890894 2.713363 17 S 2.106528 4.136769 5.639862 2.548963 1.583119 18 H 2.690136 4.925251 6.002818 2.182288 2.150144 19 H 1.088184 2.465712 4.770653 1.768898 3.655903 16 17 18 19 16 O 0.000000 17 S 1.443231 0.000000 18 H 3.772941 3.051904 0.000000 19 H 2.972822 2.649766 3.730300 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1228277 0.7116643 0.6015919 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0069207479 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= -0.000028 -0.000023 -0.000089 Rot= 1.000000 -0.000001 -0.000010 -0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.410734900486E-01 A.U. after 17 cycles NFock= 16 Conv=0.39D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.27D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=5.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.91D-04 Max=3.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=6.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.73D-07 Max=4.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.85D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.99D-08 Max=4.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.08D-08 Max=7.85D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.87D-09 Max=1.24D-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 0.000399218 -0.003078695 0.001982753 2 6 -0.004276657 0.000081801 0.004268409 3 6 -0.000773724 -0.003500862 -0.008747397 4 6 0.001098933 -0.001009579 -0.008416235 5 6 -0.002303852 0.001319258 0.003642298 6 6 0.002490604 0.002780987 0.000686222 7 1 -0.001481214 -0.000600910 -0.001657116 8 1 -0.000153855 0.000224517 0.000082653 9 1 -0.000257525 -0.000058553 0.000157607 10 6 -0.035686038 -0.012006844 -0.031165166 11 6 -0.020445391 0.008934940 -0.023191886 12 1 0.000036263 0.000051503 0.000073749 13 1 -0.000141274 -0.000058384 0.000006704 14 1 0.001072940 -0.001005169 0.000603916 15 8 0.033306537 0.024357475 0.032061848 16 8 0.000315354 0.004601818 0.003644751 17 16 0.026315094 -0.022177987 0.027077887 18 1 0.001436155 0.000710046 0.000505162 19 1 -0.000951566 0.000434638 -0.001616158 ------------------------------------------------------------------- Cartesian Forces: Max 0.035686038 RMS 0.012117214 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= -0.0011090038 Current lowest Hessian eigenvalue = 0.0002119373 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007725 at pt 29 Maximum DWI gradient std dev = 0.002566460 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 = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 2.69109 # 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 3.059323 0.255260 -0.566217 2 6 0 2.150888 1.195807 -0.105964 3 6 0 0.936876 0.780942 0.491695 4 6 0 0.649345 -0.595357 0.624907 5 6 0 1.598869 -1.543259 0.162122 6 6 0 2.777166 -1.121634 -0.430203 7 1 0 -0.027892 2.751308 0.414312 8 1 0 3.987926 0.566388 -1.040083 9 1 0 2.355395 2.259670 -0.220651 10 6 0 -0.195360 1.705669 0.697092 11 6 0 -0.703214 -0.993569 0.991025 12 1 0 1.380861 -2.604907 0.261800 13 1 0 3.496642 -1.850542 -0.803011 14 1 0 -1.130559 -0.525642 1.881415 15 8 0 -1.268075 1.266688 -0.402240 16 8 0 -3.205515 -0.632430 -0.136024 17 16 0 -1.883499 -0.203422 -0.530805 18 1 0 -0.744326 1.619340 1.642049 19 1 0 -0.896598 -2.064199 1.046209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386260 0.000000 3 C 2.429054 1.415322 0.000000 4 C 2.819631 2.448892 1.412309 0.000000 5 C 2.428595 2.806969 2.439008 1.419255 0.000000 6 C 1.412073 2.422372 2.802920 2.432663 1.384558 7 H 4.089326 2.727151 2.195247 3.420989 4.599267 8 H 1.087958 2.154868 3.420714 3.907424 3.406391 9 H 2.152345 1.089395 2.169394 3.431727 3.896295 10 C 3.780555 2.531746 1.476233 2.452235 3.749797 11 C 4.259256 3.760671 2.467410 1.456719 2.507753 12 H 3.418100 3.895333 3.422565 2.169160 1.088375 13 H 2.163728 3.402524 3.892733 3.423673 2.151150 14 H 4.914858 4.204873 2.812965 2.179847 3.382498 15 O 4.447049 3.432508 2.428348 2.863345 4.053846 16 O 6.342024 5.659895 4.421657 3.929420 4.899042 17 S 4.964186 4.291225 3.157371 2.811510 3.795023 18 H 4.604878 3.408400 2.202876 2.807450 4.205089 19 H 4.860979 4.608938 3.429859 2.173691 2.698211 6 7 8 9 10 6 C 0.000000 7 H 4.856052 0.000000 8 H 2.165020 4.797492 0.000000 9 H 3.413945 2.514944 2.490749 0.000000 10 C 4.254450 1.096071 4.670719 2.766861 0.000000 11 C 3.761560 3.848735 5.344685 4.626749 2.762281 12 H 2.151426 5.540477 4.306832 4.984635 4.610316 13 H 1.089926 5.922942 2.477723 4.305279 5.341144 14 H 4.579203 3.755885 5.993878 4.932395 2.693690 15 O 4.697748 2.099740 5.340675 3.761452 1.597483 16 O 6.009854 4.674381 7.348475 6.268582 3.901515 17 S 4.751320 3.614824 5.943534 4.912356 2.828811 18 H 4.920170 1.817132 5.540464 3.672593 1.096248 19 H 4.069983 4.933868 5.927155 5.556639 3.850392 11 12 13 14 15 11 C 0.000000 12 H 2.733413 0.000000 13 H 4.646693 2.485844 0.000000 14 H 1.092874 3.640567 5.511125 0.000000 15 O 2.714594 4.737833 5.707912 2.906276 0.000000 16 O 2.768063 5.008371 6.844530 2.896016 2.726022 17 S 2.081676 4.129335 5.633207 2.547460 1.598905 18 H 2.693105 4.926030 6.000350 2.192583 2.139578 19 H 1.089354 2.468700 4.771354 1.766201 3.651138 16 17 18 19 16 O 0.000000 17 S 1.444862 0.000000 18 H 3.780140 3.056382 0.000000 19 H 2.962894 2.631243 3.734524 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1327072 0.7137229 0.6023569 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2783202311 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= -0.000035 -0.000018 -0.000118 Rot= 1.000000 -0.000004 -0.000004 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.471970789742E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=8.95D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.19D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.73D-06 Max=7.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.01D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.78D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=4.62D-08 Max=3.91D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.01D-08 Max=7.49D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.79D-09 Max=1.19D-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 0.000297907 -0.002559341 0.002254318 2 6 -0.003926379 0.000148537 0.004043807 3 6 -0.001857049 -0.002720357 -0.008953349 4 6 -0.000216214 -0.001408791 -0.008663574 5 6 -0.002015282 0.000942588 0.003368560 6 6 0.002279803 0.002374205 0.001018292 7 1 -0.001250377 -0.000495936 -0.001437073 8 1 -0.000148353 0.000222853 0.000112591 9 1 -0.000235830 -0.000042900 0.000187733 10 6 -0.031693187 -0.010893668 -0.028359028 11 6 -0.019168416 0.008401865 -0.022755023 12 1 0.000068908 0.000022965 0.000100075 13 1 -0.000116453 -0.000053298 0.000039022 14 1 0.000894609 -0.000939671 0.000339072 15 8 0.029105447 0.022873425 0.029098932 16 8 0.000777415 0.005267624 0.003719531 17 16 0.026947194 -0.022214568 0.027330143 18 1 0.001267932 0.000661634 0.000244443 19 1 -0.001011672 0.000412835 -0.001688473 ------------------------------------------------------------------- Cartesian Forces: Max 0.031693187 RMS 0.011363854 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 = 0.000007632 at pt 29 Maximum DWI gradient std dev = 0.002590530 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26910 NET REACTION COORDINATE UP TO THIS POINT = 2.96020 # 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 3.059459 0.253946 -0.564841 2 6 0 2.148734 1.195905 -0.103730 3 6 0 0.935544 0.779528 0.486521 4 6 0 0.648880 -0.596217 0.619850 5 6 0 1.597785 -1.542826 0.163958 6 6 0 2.778400 -1.120387 -0.429510 7 1 0 -0.035529 2.748235 0.405353 8 1 0 3.986972 0.567888 -1.039178 9 1 0 2.353887 2.259443 -0.219242 10 6 0 -0.212098 1.699932 0.681861 11 6 0 -0.713781 -0.988985 0.978150 12 1 0 1.381438 -2.604865 0.262602 13 1 0 3.495972 -1.850874 -0.802593 14 1 0 -1.125280 -0.531644 1.883247 15 8 0 -1.256701 1.276077 -0.390572 16 8 0 -3.205069 -0.630006 -0.134402 17 16 0 -1.877655 -0.208184 -0.524937 18 1 0 -0.736651 1.623609 1.643627 19 1 0 -0.903610 -2.061514 1.034536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389003 0.000000 3 C 2.427470 1.411948 0.000000 4 C 2.817296 2.446391 1.411604 0.000000 5 C 2.428173 2.806394 2.436378 1.415742 0.000000 6 C 1.409290 2.422358 2.800876 2.431207 1.387268 7 H 4.091663 2.727618 2.196675 3.420495 4.597738 8 H 1.088042 2.156058 3.418151 3.905172 3.407471 9 H 2.153901 1.089286 2.167937 3.430149 3.895611 10 C 3.787905 2.538646 1.484043 2.453044 3.749583 11 C 4.261812 3.760080 2.467714 1.462700 2.512566 12 H 3.416609 3.894714 3.420976 2.167703 1.088331 13 H 2.162715 3.403869 3.890581 3.421029 2.152261 14 H 4.911448 4.201389 2.813718 2.178987 3.375429 15 O 4.438959 3.418435 2.412839 2.856165 4.049914 16 O 6.341211 5.656686 4.417806 3.927208 4.897925 17 S 4.958856 4.284938 3.148446 2.800801 3.786097 18 H 4.600409 3.400241 2.201728 2.809883 4.203013 19 H 4.860584 4.606868 3.428459 2.174692 2.698874 6 7 8 9 10 6 C 0.000000 7 H 4.856072 0.000000 8 H 2.163934 4.798030 0.000000 9 H 3.412869 2.517608 2.490104 0.000000 10 C 4.258218 1.098442 4.677145 2.776566 0.000000 11 C 3.767507 3.841216 5.347013 4.625649 2.751317 12 H 2.152719 5.539301 4.306948 4.983907 4.609383 13 H 1.089822 5.923043 2.479408 4.305736 5.344306 14 H 4.575389 3.758900 5.990380 4.931047 2.693911 15 O 4.693251 2.071716 5.330884 3.746026 1.555943 16 O 6.010779 4.663671 7.347042 6.265629 3.879790 17 S 4.745532 3.605452 5.938062 4.908012 2.805592 18 H 4.917621 1.813748 5.533950 3.664150 1.098169 19 H 4.072635 4.927791 5.927212 5.554631 3.840708 11 12 13 14 15 11 C 0.000000 12 H 2.740989 0.000000 13 H 4.651443 2.484833 0.000000 14 H 1.094391 3.634332 5.505458 0.000000 15 O 2.701604 4.737946 5.703989 2.907813 0.000000 16 O 2.751936 5.009364 6.844045 2.899328 2.737684 17 S 2.055121 4.121406 5.625957 2.543628 1.614518 18 H 2.696114 4.926817 5.997593 2.203080 2.128191 19 H 1.090657 2.472359 4.772393 1.763505 3.646247 16 17 18 19 16 O 0.000000 17 S 1.446541 0.000000 18 H 3.785929 3.059416 0.000000 19 H 2.951668 2.610661 3.738850 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1427755 0.7159107 0.6031461 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5629072045 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= -0.000043 -0.000013 -0.000144 Rot= 1.000000 -0.000010 0.000002 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.527168857579E-01 A.U. after 17 cycles NFock= 16 Conv=0.27D-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=1.33D-02 Max=8.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.97D-05 Max=6.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.75D-06 Max=7.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.67D-07 Max=4.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.68D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.23D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.41D-09 Max=7.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000173964 -0.001945255 0.002508782 2 6 -0.003488468 0.000180649 0.003658475 3 6 -0.002798202 -0.002095300 -0.008921448 4 6 -0.001499628 -0.001609195 -0.008812172 5 6 -0.001700082 0.000536093 0.002961782 6 6 0.001973183 0.001906457 0.001391763 7 1 -0.000951245 -0.000353349 -0.001161488 8 1 -0.000132518 0.000211954 0.000153580 9 1 -0.000205744 -0.000027245 0.000224399 10 6 -0.025788966 -0.008800129 -0.023708135 11 6 -0.017318620 0.007491037 -0.021640876 12 1 0.000097841 -0.000005169 0.000134316 13 1 -0.000080447 -0.000041985 0.000084967 14 1 0.000687242 -0.000858879 0.000079813 15 8 0.022853965 0.020199956 0.024260465 16 8 0.001303958 0.005932272 0.003759210 17 16 0.026840463 -0.021668838 0.026679140 18 1 0.001057059 0.000582538 0.000043548 19 1 -0.001023756 0.000364386 -0.001696120 ------------------------------------------------------------------- Cartesian Forces: Max 0.026840463 RMS 0.010123255 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 = 0.000007338 at pt 29 Maximum DWI gradient std dev = 0.002950726 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 = 0.26902 NET REACTION COORDINATE UP TO THIS POINT = 3.22922 # 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 3.059531 0.252832 -0.563056 2 6 0 2.146525 1.196029 -0.101416 3 6 0 0.933409 0.778238 0.480538 4 6 0 0.647494 -0.597307 0.613821 5 6 0 1.596722 -1.542593 0.165800 6 6 0 2.779619 -1.119247 -0.428428 7 1 0 -0.041904 2.745868 0.397212 8 1 0 3.986027 0.569526 -1.037730 9 1 0 2.352387 2.259297 -0.217261 10 6 0 -0.227278 1.694897 0.667620 11 6 0 -0.724788 -0.984338 0.963981 12 1 0 1.382322 -2.605034 0.263853 13 1 0 3.495519 -1.851149 -0.801658 14 1 0 -1.120784 -0.538036 1.883432 15 8 0 -1.246930 1.285519 -0.379697 16 8 0 -3.204269 -0.626815 -0.132470 17 16 0 -1.870901 -0.213586 -0.518324 18 1 0 -0.729347 1.627927 1.644111 19 1 0 -0.911722 -2.058847 1.021019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391514 0.000000 3 C 2.426013 1.408854 0.000000 4 C 2.815262 2.444322 1.411254 0.000000 5 C 2.427879 2.806018 2.434194 1.412558 0.000000 6 C 1.406796 2.422446 2.799136 2.429951 1.389812 7 H 4.093439 2.727609 2.197668 3.420382 4.596689 8 H 1.088120 2.157072 3.415725 3.903194 3.408565 9 H 2.155349 1.089192 2.166554 3.428928 3.895143 10 C 3.794368 2.544646 1.490790 2.454041 3.749685 11 C 4.264212 3.759456 2.467795 1.468184 2.517568 12 H 3.415290 3.894291 3.419796 2.166429 1.088283 13 H 2.161886 3.405204 3.888716 3.418618 2.153280 14 H 4.907730 4.197846 2.814320 2.177667 3.368120 15 O 4.432344 3.406022 2.398170 2.849729 4.047486 16 O 6.339903 5.652850 4.412520 3.923506 4.896644 17 S 4.952647 4.277913 3.137769 2.787707 3.776069 18 H 4.595441 3.391761 2.200144 2.812269 4.200976 19 H 4.860454 4.605100 3.427197 2.175561 2.700038 6 7 8 9 10 6 C 0.000000 7 H 4.856108 0.000000 8 H 2.163012 4.797891 0.000000 9 H 3.411990 2.519317 2.489433 0.000000 10 C 4.261708 1.100920 4.682586 2.785001 0.000000 11 C 3.773311 3.834318 5.349124 4.624447 2.741103 12 H 2.153893 5.538805 4.307113 4.983393 4.609039 13 H 1.089722 5.923109 2.481127 4.306279 5.347189 14 H 4.571176 3.762560 5.986602 4.929594 2.694910 15 O 4.690242 2.046533 5.322546 3.732253 1.517944 16 O 6.011405 4.653612 7.345140 6.262049 3.859141 17 S 4.738739 3.597472 5.931835 4.903259 2.783930 18 H 4.914797 1.810284 5.526956 3.655191 1.100043 19 H 4.075506 4.922501 5.927456 5.552848 3.831964 11 12 13 14 15 11 C 0.000000 12 H 2.748954 0.000000 13 H 4.656162 2.483799 0.000000 14 H 1.096078 3.627817 5.499476 0.000000 15 O 2.688932 4.739570 5.701540 2.909126 0.000000 16 O 2.734566 5.010712 6.843535 2.900457 2.747602 17 S 2.026046 4.112698 5.617861 2.537001 1.629685 18 H 2.699357 4.927699 5.994602 2.214022 2.116822 19 H 1.092139 2.476744 4.773790 1.760776 3.641312 16 17 18 19 16 O 0.000000 17 S 1.448278 0.000000 18 H 3.790163 3.061118 0.000000 19 H 2.938882 2.587391 3.743503 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1530387 0.7182747 0.6039693 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8581946383 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= -0.000047 -0.000008 -0.000163 Rot= 1.000000 -0.000020 0.000011 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.574026706554E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-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=1.32D-02 Max=8.27D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.78D-05 Max=6.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.69D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.96D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.59D-07 Max=1.69D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.87D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.73D-09 Max=7.09D-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 0.000046811 -0.001302211 0.002726130 2 6 -0.002980196 0.000172550 0.003124625 3 6 -0.003472952 -0.001644540 -0.008619334 4 6 -0.002627543 -0.001621829 -0.008862961 5 6 -0.001402578 0.000136601 0.002432632 6 6 0.001596450 0.001420546 0.001792550 7 1 -0.000610883 -0.000188037 -0.000850156 8 1 -0.000104311 0.000190481 0.000205857 9 1 -0.000167652 -0.000012938 0.000265801 10 6 -0.018500091 -0.005871530 -0.017607915 11 6 -0.014921685 0.006175871 -0.019761746 12 1 0.000118643 -0.000030129 0.000173857 13 1 -0.000033404 -0.000025025 0.000147245 14 1 0.000474068 -0.000775412 -0.000144258 15 8 0.015046186 0.016602596 0.017968144 16 8 0.001842007 0.006559932 0.003795857 17 16 0.025838764 -0.020555813 0.024907237 18 1 0.000830086 0.000484894 -0.000069258 19 1 -0.000971722 0.000283993 -0.001624308 ------------------------------------------------------------------- Cartesian Forces: Max 0.025838764 RMS 0.008544854 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 = 0.000006474 at pt 29 Maximum DWI gradient std dev = 0.003678584 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 = 0.26881 NET REACTION COORDINATE UP TO THIS POINT = 3.49803 # 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 3.059524 0.251971 -0.560662 2 6 0 2.144222 1.196160 -0.099035 3 6 0 0.930300 0.776956 0.473439 4 6 0 0.644908 -0.598617 0.606287 5 6 0 1.595623 -1.542628 0.167602 6 6 0 2.780807 -1.118228 -0.426727 7 1 0 -0.046409 2.744605 0.390229 8 1 0 3.985207 0.571297 -1.035327 9 1 0 2.350935 2.259246 -0.214358 10 6 0 -0.239841 1.691291 0.655303 11 6 0 -0.736294 -0.979828 0.948208 12 1 0 1.383575 -2.605472 0.265821 13 1 0 3.495485 -1.851298 -0.799754 14 1 0 -1.117234 -0.545216 1.881741 15 8 0 -1.239922 1.294869 -0.370321 16 8 0 -3.202941 -0.622443 -0.130018 17 16 0 -1.862932 -0.219896 -0.510827 18 1 0 -0.722395 1.632331 1.643904 19 1 0 -0.920937 -2.056468 1.005289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393689 0.000000 3 C 2.424576 1.406081 0.000000 4 C 2.813475 2.442672 1.411134 0.000000 5 C 2.427748 2.805889 2.432418 1.409773 0.000000 6 C 1.404659 2.422605 2.797570 2.428823 1.392122 7 H 4.094415 2.726889 2.198301 3.420780 4.596324 8 H 1.088193 2.157852 3.413375 3.901435 3.409666 9 H 2.156658 1.089119 2.165283 3.428027 3.894949 10 C 3.799477 2.549105 1.496100 2.455374 3.750335 11 C 4.266410 3.758858 2.467636 1.473075 2.522682 12 H 3.414214 3.894112 3.418974 2.165413 1.088232 13 H 2.161242 3.406452 3.887018 3.416424 2.154189 14 H 4.903687 4.194396 2.814933 2.175955 3.360461 15 O 4.428216 3.396435 2.385378 2.844580 4.047352 16 O 6.337864 5.648046 4.405242 3.917736 4.895052 17 S 4.945272 4.269903 3.124842 2.771396 3.764504 18 H 4.590034 3.383131 2.198421 2.814835 4.199171 19 H 4.860573 4.603729 3.426111 2.176328 2.701634 6 7 8 9 10 6 C 0.000000 7 H 4.856135 0.000000 8 H 2.162283 4.796812 0.000000 9 H 3.411337 2.519595 2.488776 0.000000 10 C 4.264798 1.103245 4.686539 2.791237 0.000000 11 C 3.778836 3.828666 5.350978 4.623217 2.732606 12 H 2.154942 5.539283 4.307358 4.983155 4.609702 13 H 1.089635 5.923124 2.482798 4.306884 5.349747 14 H 4.566409 3.767519 5.982540 4.928168 2.697394 15 O 4.689614 2.025992 5.316743 3.721371 1.486343 16 O 6.011579 4.644498 7.342620 6.257538 3.840580 17 S 4.730580 3.591646 5.924679 4.898032 2.765306 18 H 4.911773 1.807156 5.519564 3.645753 1.101665 19 H 4.078465 4.918679 5.927859 5.551403 3.825190 11 12 13 14 15 11 C 0.000000 12 H 2.757212 0.000000 13 H 4.660771 2.482819 0.000000 14 H 1.097946 3.620759 5.493036 0.000000 15 O 2.677014 4.743424 5.701478 2.910799 0.000000 16 O 2.715630 5.012507 6.843066 2.898846 2.754501 17 S 1.993889 4.102921 5.608707 2.527109 1.643897 18 H 2.703249 4.928813 5.991464 2.225798 2.106850 19 H 1.093849 2.481732 4.775464 1.758005 3.636690 16 17 18 19 16 O 0.000000 17 S 1.450063 0.000000 18 H 3.792613 3.061770 0.000000 19 H 2.924533 2.561047 3.748931 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1632926 0.7208513 0.6048251 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1543093130 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= -0.000041 -0.000004 -0.000166 Rot= 1.000000 -0.000035 0.000023 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.611498469249E-01 A.U. after 17 cycles NFock= 16 Conv=0.27D-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=1.30D-02 Max=8.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=5.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.94D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.54D-06 Max=8.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.50D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.57D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.11D-09 Max=6.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049826 -0.000715789 0.002875720 2 6 -0.002424052 0.000127726 0.002467153 3 6 -0.003790210 -0.001328572 -0.008012063 4 6 -0.003439699 -0.001477688 -0.008767833 5 6 -0.001168170 -0.000212494 0.001791378 6 6 0.001193161 0.000962208 0.002191316 7 1 -0.000282092 -0.000030976 -0.000542873 8 1 -0.000061575 0.000157058 0.000267829 9 1 -0.000122458 -0.000001626 0.000305361 10 6 -0.011028411 -0.002628633 -0.011131596 11 6 -0.011984056 0.004424223 -0.016983152 12 1 0.000125956 -0.000048701 0.000211203 13 1 0.000023532 -0.000004954 0.000227662 14 1 0.000285032 -0.000700983 -0.000298080 15 8 0.006891131 0.012644182 0.011343337 16 8 0.002311381 0.007092966 0.003859176 17 16 0.023743575 -0.018810125 0.021745591 18 1 0.000615704 0.000385253 -0.000092727 19 1 -0.000838922 0.000166925 -0.001457401 ------------------------------------------------------------------- Cartesian Forces: Max 0.023743575 RMS 0.006894691 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 = 0.000004946 at pt 33 Maximum DWI gradient std dev = 0.004422929 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 = 0.26836 NET REACTION COORDINATE UP TO THIS POINT = 3.76639 # 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 3.059450 0.251421 -0.557443 2 6 0 2.141855 1.196271 -0.096714 3 6 0 0.926120 0.775614 0.465065 4 6 0 0.640914 -0.600097 0.596758 5 6 0 1.594411 -1.543011 0.169177 6 6 0 2.781928 -1.117375 -0.424107 7 1 0 -0.048408 2.744855 0.384822 8 1 0 3.984795 0.573079 -1.031356 9 1 0 2.349674 2.259298 -0.210166 10 6 0 -0.248594 1.689960 0.645966 11 6 0 -0.747737 -0.976130 0.931311 12 1 0 1.385179 -2.606232 0.268765 13 1 0 3.496231 -1.851234 -0.796118 14 1 0 -1.114728 -0.553663 1.878215 15 8 0 -1.237111 1.303843 -0.363205 16 8 0 -3.200903 -0.616394 -0.126764 17 16 0 -1.853701 -0.227216 -0.502719 18 1 0 -0.715821 1.636848 1.643494 19 1 0 -0.930554 -2.055065 0.987723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395347 0.000000 3 C 2.423096 1.403766 0.000000 4 C 2.811863 2.441447 1.411123 0.000000 5 C 2.427818 2.806075 2.431087 1.407504 0.000000 6 C 1.402997 2.422775 2.796079 2.427690 1.394040 7 H 4.094369 2.725296 2.198648 3.421810 4.596864 8 H 1.088265 2.158321 3.411126 3.899824 3.410725 9 H 2.157766 1.089076 2.164199 3.427408 3.895110 10 C 3.802728 2.551381 1.499569 2.457236 3.751813 11 C 4.268247 3.758444 2.467344 1.477050 2.527422 12 H 3.413500 3.894248 3.418502 2.164737 1.088180 13 H 2.160764 3.407461 3.885406 3.414422 2.154928 14 H 4.899424 4.191413 2.815854 2.174068 3.352471 15 O 4.427839 3.391165 2.375842 2.841390 4.050374 16 O 6.334872 5.641961 4.395483 3.909388 4.892979 17 S 4.936714 4.260941 3.109611 2.751544 3.751299 18 H 4.584343 3.374721 2.196905 2.817856 4.197891 19 H 4.860818 4.602922 3.425370 2.176993 2.703270 6 7 8 9 10 6 C 0.000000 7 H 4.856129 0.000000 8 H 2.161776 4.794674 0.000000 9 H 3.410944 2.518049 2.488234 0.000000 10 C 4.267347 1.105022 4.688540 2.794298 0.000000 11 C 3.783601 3.825367 5.352472 4.622219 2.727380 12 H 2.155846 5.541008 4.307706 4.983273 4.611807 13 H 1.089573 5.923101 2.484215 4.307483 5.351951 14 H 4.560963 3.774583 5.978318 4.927085 2.702309 15 O 4.692407 2.012231 5.314954 3.715015 1.464473 16 O 6.011128 4.636587 7.339440 6.251837 3.825247 17 S 4.720977 3.588874 5.916753 4.892514 2.751620 18 H 4.908662 1.804820 5.512006 3.636036 1.102807 19 H 4.081060 4.917408 5.928278 5.550546 3.821921 11 12 13 14 15 11 C 0.000000 12 H 2.765055 0.000000 13 H 4.664877 2.482043 0.000000 14 H 1.099904 3.612881 5.486045 0.000000 15 O 2.667121 4.750208 5.704950 2.913635 0.000000 16 O 2.695729 5.014783 6.842841 2.894132 2.756754 17 S 1.959712 4.092096 5.598687 2.514258 1.656438 18 H 2.708482 4.930295 5.988306 2.238874 2.099876 19 H 1.095767 2.486626 4.777035 1.755307 3.633352 16 17 18 19 16 O 0.000000 17 S 1.451811 0.000000 18 H 3.792960 3.061982 0.000000 19 H 2.909697 2.532716 3.755844 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1728868 0.7236030 0.6056788 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4291167800 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= -0.000014 -0.000010 -0.000134 Rot= 1.000000 -0.000053 0.000038 0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.640390231808E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-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=1.29D-02 Max=8.41D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.49D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.34D-06 Max=8.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.84D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.14D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.42D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.33D-08 Max=2.89D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.58D-09 Max=6.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068722 -0.000293588 0.002926715 2 6 -0.001884509 0.000066356 0.001762350 3 6 -0.003734775 -0.001063406 -0.007137051 4 6 -0.003731936 -0.001233410 -0.008409044 5 6 -0.001026437 -0.000460144 0.001076480 6 6 0.000849138 0.000581918 0.002523699 7 1 -0.000043470 0.000076338 -0.000306847 8 1 -0.000006073 0.000113637 0.000332785 9 1 -0.000075209 0.000004295 0.000327874 10 6 -0.005246006 -0.000013265 -0.006025727 11 6 -0.008653211 0.002312708 -0.013327429 12 1 0.000114984 -0.000057408 0.000230091 13 1 0.000085010 0.000012448 0.000320299 14 1 0.000157808 -0.000643164 -0.000344556 15 8 0.000346662 0.009183524 0.006201367 16 8 0.002601642 0.007451274 0.003954385 17 16 0.020496205 -0.016362585 0.017155866 18 1 0.000443454 0.000303941 -0.000064604 19 1 -0.000624555 0.000020532 -0.001196652 ------------------------------------------------------------------- Cartesian Forces: Max 0.020496205 RMS 0.005437380 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 = 0.000003013 at pt 33 Maximum DWI gradient std dev = 0.004173176 at pt 35 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 = 0.26795 NET REACTION COORDINATE UP TO THIS POINT = 4.03435 # 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 3.059408 0.251151 -0.553267 2 6 0 2.139491 1.196337 -0.094679 3 6 0 0.920985 0.774264 0.455559 4 6 0 0.635748 -0.601646 0.585212 5 6 0 1.593006 -1.543781 0.170184 6 6 0 2.783004 -1.116742 -0.420336 7 1 0 -0.048080 2.746590 0.380767 8 1 0 3.985241 0.574624 -1.025149 9 1 0 2.348790 2.259426 -0.204643 10 6 0 -0.253599 1.691066 0.639546 11 6 0 -0.757768 -0.974429 0.915012 12 1 0 1.386921 -2.607298 0.272591 13 1 0 3.498217 -1.850930 -0.789861 14 1 0 -1.112859 -0.563818 1.873716 15 8 0 -1.239033 1.312285 -0.358183 16 8 0 -3.198098 -0.608291 -0.122444 17 16 0 -1.843714 -0.235223 -0.494935 18 1 0 -0.709580 1.641571 1.643160 19 1 0 -0.938876 -2.055714 0.969943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396398 0.000000 3 C 2.421617 1.402021 0.000000 4 C 2.810253 2.440540 1.411134 0.000000 5 C 2.428065 2.806608 2.430306 1.405778 0.000000 6 C 1.401856 2.422910 2.794676 2.426347 1.395411 7 H 4.093423 2.723013 2.198806 3.423463 4.598347 8 H 1.088336 2.158494 3.409108 3.898202 3.411635 9 H 2.158631 1.089062 2.163377 3.426969 3.895650 10 C 3.804231 2.551612 1.501341 2.459760 3.754263 11 C 4.269510 3.758431 2.467232 1.479737 2.530824 12 H 3.413208 3.894726 3.418412 2.164402 1.088130 13 H 2.160388 3.408115 3.883921 3.412516 2.155425 14 H 4.895123 4.189332 2.817473 2.172395 3.344257 15 O 4.431777 3.390767 2.370088 2.840409 4.056690 16 O 6.330926 5.634475 4.383194 3.898615 4.890343 17 S 4.927531 4.251527 3.092905 2.729233 3.737078 18 H 4.578518 3.366827 2.195759 2.821557 4.197384 19 H 4.860871 4.602782 3.425267 2.177561 2.704093 6 7 8 9 10 6 C 0.000000 7 H 4.856144 0.000000 8 H 2.161456 4.791838 0.000000 9 H 3.410803 2.514958 2.487923 0.000000 10 C 4.269437 1.106045 4.688861 2.794301 0.000000 11 C 3.786882 3.825579 5.353496 4.621920 2.726707 12 H 2.156608 5.543920 4.308136 4.983769 4.615398 13 H 1.089546 5.923156 2.485129 4.307980 5.353977 14 H 4.554794 3.784370 5.974119 4.926794 2.710352 15 O 4.699023 2.005404 5.318085 3.713909 1.452590 16 O 6.010063 4.629370 7.335839 6.244880 3.812840 17 S 4.710537 3.589201 5.908781 4.887190 2.743374 18 H 4.905553 1.803409 5.504507 3.626258 1.103453 19 H 4.082517 4.919631 5.928407 5.550571 3.823235 11 12 13 14 15 11 C 0.000000 12 H 2.771039 0.000000 13 H 4.667789 2.481627 0.000000 14 H 1.101728 3.603930 5.478442 0.000000 15 O 2.661146 4.759899 5.712601 2.918400 0.000000 16 O 2.676861 5.017418 6.843263 2.887016 2.753565 17 S 1.927084 4.080788 5.588713 2.500526 1.667070 18 H 2.715874 4.932207 5.985208 2.253781 2.096216 19 H 1.097723 2.489955 4.777724 1.752949 3.632827 16 17 18 19 16 O 0.000000 17 S 1.453371 0.000000 18 H 3.791036 3.062689 0.000000 19 H 2.896969 2.505751 3.765065 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1809615 0.7263931 0.6064639 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6591115936 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= 0.000043 -0.000033 -0.000059 Rot= 1.000000 -0.000065 0.000055 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.662636270215E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-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=1.29D-02 Max=8.46D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.14D-03 Max=7.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=3.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=5.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.13D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.78D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.96D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.35D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.15D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.18D-09 Max=6.72D-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 0.000017783 -0.000090700 0.002885799 2 6 -0.001454509 0.000016478 0.001123827 3 6 -0.003409392 -0.000789907 -0.006160212 4 6 -0.003408846 -0.000971629 -0.007645966 5 6 -0.000935427 -0.000581218 0.000369816 6 6 0.000671793 0.000304022 0.002705258 7 1 0.000058926 0.000117163 -0.000192758 8 1 0.000051753 0.000069634 0.000389503 9 1 -0.000037164 0.000003255 0.000314780 10 6 -0.002217285 0.001296268 -0.003302028 11 6 -0.005362929 0.000176848 -0.009285159 12 1 0.000087155 -0.000055623 0.000210906 13 1 0.000140710 0.000021486 0.000404539 14 1 0.000112907 -0.000597917 -0.000284837 15 8 -0.003375671 0.006724918 0.003578273 16 8 0.002634091 0.007579254 0.004025247 17 16 0.016466452 -0.013351121 0.011789760 18 1 0.000328402 0.000250791 -0.000040272 19 1 -0.000368750 -0.000122002 -0.000886475 ------------------------------------------------------------------- Cartesian Forces: Max 0.016466452 RMS 0.004220196 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 = 0.000001740 at pt 33 Maximum DWI gradient std dev = 0.003469204 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26806 NET REACTION COORDINATE UP TO THIS POINT = 4.30240 # 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 3.059606 0.251014 -0.548016 2 6 0 2.137108 1.196351 -0.093127 3 6 0 0.915102 0.773023 0.445081 4 6 0 0.630128 -0.603204 0.572188 5 6 0 1.591412 -1.544907 0.170257 6 6 0 2.784273 -1.116353 -0.415332 7 1 0 -0.046681 2.749217 0.376780 8 1 0 3.987004 0.575766 -1.016100 9 1 0 2.348293 2.259554 -0.198313 10 6 0 -0.256521 1.693779 0.634553 11 6 0 -0.765051 -0.975801 0.901237 12 1 0 1.388463 -2.608596 0.276586 13 1 0 3.501888 -1.850467 -0.780333 14 1 0 -1.110606 -0.576028 1.869637 15 8 0 -1.244992 1.320320 -0.353966 16 8 0 -3.194642 -0.597847 -0.116856 17 16 0 -1.833721 -0.243357 -0.488570 18 1 0 -0.703414 1.646701 1.642769 19 1 0 -0.944112 -2.059298 0.953798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396993 0.000000 3 C 2.420254 1.400776 0.000000 4 C 2.808364 2.439678 1.411158 0.000000 5 C 2.428341 2.807427 2.430169 1.404429 0.000000 6 C 1.401109 2.423064 2.793537 2.424636 1.396241 7 H 4.092100 2.720503 2.198872 3.425636 4.600598 8 H 1.088409 2.158500 3.407424 3.896312 3.412266 9 H 2.159280 1.089065 2.162814 3.426535 3.896490 10 C 3.804831 2.550767 1.502129 2.462959 3.757594 11 C 4.270060 3.758927 2.467667 1.481090 2.532021 12 H 3.413218 3.895482 3.418744 2.164267 1.088086 13 H 2.160048 3.408515 3.882756 3.410569 2.155668 14 H 4.890778 4.188247 2.820069 2.171237 3.335794 15 O 4.439665 3.394407 2.367280 2.841440 4.065651 16 O 6.326301 5.625591 4.368645 3.886346 4.887297 17 S 4.918595 4.242242 3.075835 2.706520 3.722851 18 H 4.572505 3.359273 2.194850 2.826049 4.197723 19 H 4.860324 4.603175 3.426005 2.178088 2.703224 6 7 8 9 10 6 C 0.000000 7 H 4.856375 0.000000 8 H 2.161192 4.789010 0.000000 9 H 3.410854 2.511255 2.487828 0.000000 10 C 4.271478 1.106540 4.688509 2.792637 0.000000 11 C 3.788246 3.829736 5.354024 4.622710 2.730637 12 H 2.157273 5.547598 4.308552 4.984545 4.620015 13 H 1.089550 5.923541 2.485464 4.308340 5.356231 14 H 4.547870 3.797080 5.969903 4.927568 2.721565 15 O 4.709152 2.002920 5.326027 3.717268 1.446967 16 O 6.008774 4.621275 7.332261 6.236626 3.801147 17 S 4.700357 3.591357 5.901702 4.882422 2.738879 18 H 4.902470 1.802656 5.496955 3.616364 1.103825 19 H 4.082220 4.925460 5.927898 5.551556 3.828875 11 12 13 14 15 11 C 0.000000 12 H 2.773775 0.000000 13 H 4.668992 2.481613 0.000000 14 H 1.103189 3.593674 5.470067 0.000000 15 O 2.660461 4.771694 5.724381 2.925509 0.000000 16 O 2.661255 5.020235 6.844909 2.879208 2.745310 17 S 1.900025 4.069679 5.580022 2.488916 1.676247 18 H 2.726021 4.934568 5.982154 2.271079 2.094464 19 H 1.099450 2.490231 4.776791 1.751163 3.636288 16 17 18 19 16 O 0.000000 17 S 1.454628 0.000000 18 H 3.786885 3.064721 0.000000 19 H 2.889122 2.483842 3.777174 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1871604 0.7290608 0.6071150 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8361581335 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= 0.000125 -0.000079 0.000036 Rot= 1.000000 -0.000063 0.000070 -0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.679918280255E-01 A.U. after 17 cycles NFock= 16 Conv=0.27D-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=1.28D-02 Max=8.43D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.13D-03 Max=7.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=5.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.95D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=4.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.30D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.03D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.87D-09 Max=6.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000192507 -0.000042210 0.002799643 2 6 -0.001163121 -0.000016787 0.000602450 3 6 -0.002953890 -0.000540536 -0.005239202 4 6 -0.002638784 -0.000767497 -0.006456685 5 6 -0.000784021 -0.000601318 -0.000236777 6 6 0.000707221 0.000110196 0.002693120 7 1 0.000058164 0.000108458 -0.000178018 8 1 0.000098893 0.000037520 0.000429391 9 1 -0.000018919 -0.000002509 0.000259564 10 6 -0.001188981 0.001507863 -0.002299059 11 6 -0.002651309 -0.001486603 -0.005694520 12 1 0.000053108 -0.000048234 0.000148175 13 1 0.000181786 0.000023656 0.000453802 14 1 0.000123990 -0.000549047 -0.000180598 15 8 -0.004899028 0.004990637 0.002726510 16 8 0.002422030 0.007473049 0.003975018 17 16 0.012340964 -0.010191830 0.006834346 18 1 0.000258202 0.000213926 -0.000038670 19 1 -0.000138814 -0.000218733 -0.000598489 ------------------------------------------------------------------- Cartesian Forces: Max 0.012340964 RMS 0.003225282 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 = 0.000001002 at pt 33 Maximum DWI gradient std dev = 0.003489585 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 = 0.26811 NET REACTION COORDINATE UP TO THIS POINT = 4.57052 # 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 3.060335 0.250884 -0.541586 2 6 0 2.134645 1.196300 -0.092248 3 6 0 0.908763 0.771928 0.433843 4 6 0 0.624991 -0.604814 0.558796 5 6 0 1.589890 -1.546312 0.169146 6 6 0 2.786179 -1.116223 -0.409234 7 1 0 -0.045633 2.751911 0.371449 8 1 0 3.990394 0.576595 -1.003868 9 1 0 2.347869 2.259595 -0.192320 10 6 0 -0.258967 1.696959 0.629606 11 6 0 -0.768968 -0.980461 0.890970 12 1 0 1.389569 -2.610056 0.279476 13 1 0 3.507536 -1.849936 -0.767659 14 1 0 -1.107161 -0.590051 1.866861 15 8 0 -1.254082 1.327804 -0.349435 16 8 0 -3.190839 -0.585013 -0.110017 17 16 0 -1.824478 -0.251014 -0.484283 18 1 0 -0.697133 1.652199 1.642066 19 1 0 -0.945431 -2.065825 0.940353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397362 0.000000 3 C 2.419134 1.399875 0.000000 4 C 2.806058 2.438632 1.411226 0.000000 5 C 2.428427 2.808381 2.430686 1.403309 0.000000 6 C 1.400592 2.423374 2.792952 2.422675 1.396641 7 H 4.090942 2.718188 2.198885 3.428183 4.603322 8 H 1.088486 2.158447 3.406115 3.894045 3.412494 9 H 2.159749 1.089070 2.162466 3.425978 3.897450 10 C 3.805337 2.549727 1.502530 2.466689 3.761529 11 C 4.269893 3.759784 2.468727 1.481408 2.530895 12 H 3.413294 3.896365 3.419477 2.164161 1.088050 13 H 2.159755 3.408895 3.882190 3.408647 2.155726 14 H 4.886288 4.187895 2.823558 2.170623 3.327275 15 O 4.450941 3.401015 2.366521 2.844435 4.076474 16 O 6.321562 5.615529 4.352448 3.874049 4.884403 17 S 4.910864 4.233564 3.059407 2.685719 3.709808 18 H 4.566244 3.351813 2.193987 2.831183 4.198862 19 H 4.858955 4.603759 3.427453 2.178615 2.700464 6 7 8 9 10 6 C 0.000000 7 H 4.857065 0.000000 8 H 2.160869 4.786753 0.000000 9 H 3.411057 2.507800 2.487768 0.000000 10 C 4.273885 1.106833 4.688339 2.790647 0.000000 11 C 3.787879 3.837149 5.354098 4.624516 2.738063 12 H 2.157864 5.551482 4.308829 4.985421 4.625001 13 H 1.089569 5.924489 2.485358 4.308607 5.359044 14 H 4.540436 3.812061 5.965502 4.929294 2.735078 15 O 4.722346 2.002025 5.338270 3.723838 1.443971 16 O 6.008032 4.610769 7.329284 6.227025 3.788181 17 S 4.691735 3.593623 5.896409 4.878204 2.736087 18 H 4.899536 1.802300 5.489153 3.606374 1.104114 19 H 4.080201 4.933950 5.926613 5.553200 3.837492 11 12 13 14 15 11 C 0.000000 12 H 2.772866 0.000000 13 H 4.668568 2.481946 0.000000 14 H 1.104155 3.582439 5.461083 0.000000 15 O 2.664963 4.784470 5.739856 2.934574 0.000000 16 O 2.650247 5.023210 6.848412 2.872244 2.732621 17 S 1.880828 4.059372 5.573798 2.481405 1.684102 18 H 2.738650 4.937387 5.979211 2.290490 2.093204 19 H 1.100724 2.487000 4.774183 1.749995 3.643561 16 17 18 19 16 O 0.000000 17 S 1.455531 0.000000 18 H 3.780672 3.068304 0.000000 19 H 2.887549 2.468978 3.791801 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1918080 0.7314049 0.6075610 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9613529933 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= 0.000212 -0.000132 0.000110 Rot= 1.000000 -0.000050 0.000080 -0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.693567030299E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-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=1.28D-02 Max=8.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.31D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.71D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.66D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.26D-07 Max=9.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.93D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.62D-09 Max=6.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000417022 -0.000036490 0.002698583 2 6 -0.000967847 -0.000050587 0.000185818 3 6 -0.002457742 -0.000387938 -0.004416540 4 6 -0.001752366 -0.000655383 -0.005056148 5 6 -0.000507401 -0.000564610 -0.000660580 6 6 0.000901180 -0.000011907 0.002518013 7 1 0.000018031 0.000074744 -0.000199204 8 1 0.000128734 0.000023445 0.000448932 9 1 -0.000022219 -0.000007917 0.000174484 10 6 -0.000969178 0.001188283 -0.001984159 11 6 -0.000873390 -0.002329851 -0.003242207 12 1 0.000028006 -0.000042406 0.000060967 13 1 0.000204546 0.000025501 0.000454562 14 1 0.000140582 -0.000481755 -0.000098077 15 8 -0.005302235 0.003596923 0.002496515 16 8 0.002034283 0.007144151 0.003753112 17 16 0.008754859 -0.007411022 0.003303874 18 1 0.000212087 0.000177246 -0.000048377 19 1 0.000013048 -0.000250427 -0.000389568 ------------------------------------------------------------------- Cartesian Forces: Max 0.008754859 RMS 0.002493812 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 = 0.000000440 at pt 33 Maximum DWI gradient std dev = 0.003268658 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 = 0.26814 NET REACTION COORDINATE UP TO THIS POINT = 4.83866 # 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 3.061891 0.250770 -0.534014 2 6 0 2.132106 1.196140 -0.092216 3 6 0 0.902389 0.770854 0.422278 4 6 0 0.621046 -0.606595 0.546246 5 6 0 1.588921 -1.547893 0.166908 6 6 0 2.789163 -1.116296 -0.402387 7 1 0 -0.045703 2.753952 0.364234 8 1 0 3.995468 0.577440 -0.988657 9 1 0 2.346972 2.259502 -0.188027 10 6 0 -0.261640 1.699697 0.624157 11 6 0 -0.769982 -0.987427 0.883665 12 1 0 1.390372 -2.611647 0.280106 13 1 0 3.515128 -1.849314 -0.752887 14 1 0 -1.102612 -0.604842 1.865157 15 8 0 -1.265444 1.334272 -0.344275 16 8 0 -3.187156 -0.570200 -0.102252 17 16 0 -1.816566 -0.257776 -0.481932 18 1 0 -0.690771 1.657627 1.640906 19 1 0 -0.943483 -2.074230 0.929393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397645 0.000000 3 C 2.418353 1.399205 0.000000 4 C 2.803527 2.437373 1.411342 0.000000 5 C 2.428193 2.809254 2.431692 1.402398 0.000000 6 C 1.400206 2.423900 2.793085 2.420833 1.396766 7 H 4.090221 2.716243 2.198846 3.430882 4.606169 8 H 1.088568 2.158360 3.405185 3.891605 3.412308 9 H 2.160051 1.089076 2.162259 3.425272 3.898317 10 C 3.806128 2.548878 1.502820 2.470665 3.765699 11 C 4.269215 3.760641 2.470072 1.481163 2.528297 12 H 3.413239 3.897183 3.420476 2.164008 1.088030 13 H 2.159556 3.409403 3.882358 3.407023 2.155725 14 H 4.881719 4.187869 2.827449 2.170375 3.319299 15 O 4.464954 3.409686 2.367392 2.849357 4.088469 16 O 6.317515 5.604873 4.335658 3.863195 4.882544 17 S 4.905169 4.225844 3.044404 2.668479 3.699018 18 H 4.559825 3.344446 2.193076 2.836520 4.200598 19 H 4.856976 4.604156 3.429128 2.179107 2.696569 6 7 8 9 10 6 C 0.000000 7 H 4.858291 0.000000 8 H 2.160469 4.785246 0.000000 9 H 3.411377 2.504868 2.487545 0.000000 10 C 4.276799 1.107087 4.688667 2.788885 0.000000 11 C 3.786562 3.846077 5.353869 4.626713 2.747070 12 H 2.158353 5.555092 4.308894 4.986214 4.629817 13 H 1.089583 5.926005 2.485046 4.308831 5.362435 14 H 4.533129 3.827705 5.960912 4.931497 2.749221 15 O 4.737985 2.001311 5.353991 3.732294 1.441881 16 O 6.008718 4.597426 7.327542 6.216200 3.773427 17 S 4.685737 3.594782 5.893565 4.874230 2.733666 18 H 4.896901 1.802202 5.481081 3.596545 1.104401 19 H 4.077245 4.943355 5.924822 5.554904 3.847156 11 12 13 14 15 11 C 0.000000 12 H 2.769387 0.000000 13 H 4.667260 2.482501 0.000000 14 H 1.104691 3.571362 5.452191 0.000000 15 O 2.672752 4.797238 5.758129 2.944192 0.000000 16 O 2.643641 5.026676 6.854200 2.866570 2.716351 17 S 1.868846 4.050416 5.570761 2.477703 1.690355 18 H 2.752454 4.940612 5.976493 2.310556 2.091830 19 H 1.101515 2.481385 4.770730 1.749308 3.652913 16 17 18 19 16 O 0.000000 17 S 1.456118 0.000000 18 H 3.772765 3.072886 0.000000 19 H 2.891447 2.460411 3.807476 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1958352 0.7332250 0.6077366 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0423870998 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= 0.000278 -0.000172 0.000134 Rot= 1.000000 -0.000034 0.000085 -0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704682295834E-01 A.U. after 16 cycles NFock= 15 Conv=0.89D-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=1.28D-02 Max=8.75D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.10D-03 Max=8.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.76D-05 Max=5.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.65D-06 Max=6.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.54D-07 Max=4.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.22D-07 Max=9.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.85D-08 Max=2.57D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=5.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000645792 -0.000005794 0.002574395 2 6 -0.000813666 -0.000092103 -0.000133450 3 6 -0.001972300 -0.000346940 -0.003685807 4 6 -0.001015655 -0.000617809 -0.003787928 5 6 -0.000156374 -0.000503762 -0.000866730 6 6 0.001137140 -0.000056906 0.002267740 7 1 -0.000017871 0.000036630 -0.000212323 8 1 0.000142380 0.000023796 0.000447946 9 1 -0.000037833 -0.000009642 0.000084298 10 6 -0.000908802 0.000746501 -0.001823566 11 6 0.000024305 -0.002435045 -0.001971488 12 1 0.000021132 -0.000040241 -0.000017824 13 1 0.000211574 0.000029740 0.000418507 14 1 0.000137878 -0.000400443 -0.000059125 15 8 -0.005158073 0.002456038 0.002320939 16 8 0.001552551 0.006619361 0.003403474 17 16 0.005948588 -0.005307327 0.001369057 18 1 0.000178100 0.000137479 -0.000059153 19 1 0.000081136 -0.000233532 -0.000268962 ------------------------------------------------------------------- Cartesian Forces: Max 0.006619361 RMS 0.001987755 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 = 0.000000158 at pt 33 Maximum DWI gradient std dev = 0.003173683 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 = 0.26845 NET REACTION COORDINATE UP TO THIS POINT = 5.10711 # 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 3.064485 0.250799 -0.525434 2 6 0 2.129561 1.195831 -0.093084 3 6 0 0.896344 0.769587 0.410755 4 6 0 0.618461 -0.608677 0.534988 5 6 0 1.588927 -1.549560 0.163868 6 6 0 2.793481 -1.116417 -0.395043 7 1 0 -0.046863 2.754985 0.355411 8 1 0 4.002108 0.578675 -0.970986 9 1 0 2.345179 2.259292 -0.186247 10 6 0 -0.264577 1.701536 0.618168 11 6 0 -0.769162 -0.995364 0.877883 12 1 0 1.391385 -2.613377 0.278228 13 1 0 3.524454 -1.848463 -0.737069 14 1 0 -1.097494 -0.619378 1.863692 15 8 0 -1.278229 1.339443 -0.338636 16 8 0 -3.184053 -0.554009 -0.093916 17 16 0 -1.810255 -0.263589 -0.480838 18 1 0 -0.684371 1.662527 1.639257 19 1 0 -0.939688 -2.083246 0.919810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397890 0.000000 3 C 2.417939 1.398699 0.000000 4 C 2.801112 2.436010 1.411476 0.000000 5 C 2.427695 2.809890 2.432913 1.401711 0.000000 6 C 1.399901 2.424553 2.793824 2.419395 1.396763 7 H 4.089906 2.714577 2.198751 3.433530 4.608861 8 H 1.088648 2.158246 3.404618 3.889322 3.411850 9 H 2.160207 1.089091 2.162118 3.424468 3.898955 10 C 3.807246 2.548236 1.503092 2.474623 3.769813 11 C 4.268380 3.761210 2.471269 1.480743 2.525377 12 H 3.413010 3.897799 3.421560 2.163829 1.088029 13 H 2.159459 3.410011 3.883124 3.405876 2.155759 14 H 4.877213 4.187820 2.831191 2.170270 3.312325 15 O 4.480983 3.419642 2.369618 2.855840 4.101150 16 O 6.314915 5.594321 4.319287 3.854558 4.882511 17 S 4.902008 4.219290 3.031183 2.655118 3.691044 18 H 4.553327 3.337217 2.192081 2.841681 4.202637 19 H 4.854884 4.604192 3.430570 2.179511 2.692613 6 7 8 9 10 6 C 0.000000 7 H 4.859886 0.000000 8 H 2.160052 4.784331 0.000000 9 H 3.411741 2.502193 2.487107 0.000000 10 C 4.280091 1.107337 4.689437 2.787292 0.000000 11 C 3.785158 3.854842 5.353590 4.628636 2.755962 12 H 2.158717 5.558221 4.308782 4.986818 4.634246 13 H 1.089585 5.927863 2.484728 4.309031 5.366183 14 H 4.526436 3.842533 5.956229 4.933658 2.762557 15 O 4.755340 2.000430 5.372206 3.741447 1.440166 16 O 6.011481 4.581844 7.327560 6.204481 3.757378 17 S 4.682848 3.594531 5.893489 4.870251 2.731054 18 H 4.894524 1.802259 5.472767 3.587027 1.104704 19 H 4.074329 4.952188 5.923030 5.556199 3.856338 11 12 13 14 15 11 C 0.000000 12 H 2.765052 0.000000 13 H 4.665939 2.483124 0.000000 14 H 1.104983 3.561495 5.443989 0.000000 15 O 2.681490 4.809589 5.778171 2.952946 0.000000 16 O 2.640244 5.031313 6.862458 2.861858 2.697631 17 S 1.861584 4.043288 5.571050 2.476174 1.694988 18 H 2.766092 4.944139 5.973959 2.329835 2.090242 19 H 1.101964 2.475190 4.767487 1.748922 3.662390 16 17 18 19 16 O 0.000000 17 S 1.456494 0.000000 18 H 3.763686 3.077717 0.000000 19 H 2.898859 2.455780 3.822775 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2002798 0.7344150 0.6075999 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0907321008 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= 0.000320 -0.000190 0.000112 Rot= 1.000000 -0.000023 0.000088 -0.000028 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.713958338945E-01 A.U. after 16 cycles NFock= 15 Conv=0.82D-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=1.27D-02 Max=8.84D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.07D-03 Max=8.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.80D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.60D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.46D-06 Max=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.67D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.41D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.19D-07 Max=8.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.78D-08 Max=2.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.27D-09 Max=5.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000832997 0.000057503 0.002409152 2 6 -0.000664512 -0.000127784 -0.000348891 3 6 -0.001528825 -0.000368858 -0.003055885 4 6 -0.000507046 -0.000613659 -0.002849327 5 6 0.000177435 -0.000433248 -0.000893532 6 6 0.001324343 -0.000035088 0.002023609 7 1 -0.000036079 0.000005164 -0.000207219 8 1 0.000143582 0.000030682 0.000429054 9 1 -0.000052985 -0.000008859 0.000011123 10 6 -0.000815211 0.000363172 -0.001664438 11 6 0.000368513 -0.002162521 -0.001441506 12 1 0.000030033 -0.000038141 -0.000067116 13 1 0.000208938 0.000035182 0.000370140 14 1 0.000123180 -0.000321774 -0.000049817 15 8 -0.004680632 0.001588225 0.002082041 16 8 0.001047975 0.005944951 0.003010524 17 16 0.003780549 -0.003817419 0.000516895 18 1 0.000152112 0.000099652 -0.000066677 19 1 0.000095633 -0.000197180 -0.000208131 ------------------------------------------------------------------- Cartesian Forces: Max 0.005944951 RMS 0.001617142 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 = 0.000000083 at pt 27 Maximum DWI gradient std dev = 0.003640116 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 = 0.26871 NET REACTION COORDINATE UP TO THIS POINT = 5.37582 # 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 3.068204 0.251117 -0.516015 2 6 0 2.127134 1.195383 -0.094764 3 6 0 0.890855 0.767964 0.399405 4 6 0 0.617047 -0.611145 0.524736 5 6 0 1.590139 -1.551246 0.160410 6 6 0 2.799214 -1.116393 -0.387232 7 1 0 -0.048692 2.754966 0.345521 8 1 0 4.010125 0.580549 -0.951412 9 1 0 2.342426 2.259022 -0.187002 10 6 0 -0.267547 1.702373 0.611756 11 6 0 -0.767403 -1.003428 0.872401 12 1 0 1.393205 -2.615228 0.274401 13 1 0 3.535375 -1.847228 -0.720591 14 1 0 -1.092113 -0.633230 1.861816 15 8 0 -1.291615 1.343323 -0.332772 16 8 0 -3.181899 -0.537009 -0.085191 17 16 0 -1.805709 -0.268557 -0.480365 18 1 0 -0.677860 1.666638 1.637149 19 1 0 -0.935179 -2.092139 0.910516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398107 0.000000 3 C 2.417845 1.398312 0.000000 4 C 2.799076 2.434684 1.411602 0.000000 5 C 2.427085 2.810240 2.434102 1.401225 0.000000 6 C 1.399651 2.425188 2.794894 2.418432 1.396736 7 H 4.089810 2.713000 2.198597 3.435991 4.611236 8 H 1.088720 2.158129 3.404362 3.887432 3.411309 9 H 2.160251 1.089122 2.161987 3.423648 3.899330 10 C 3.808575 2.547687 1.503366 2.478396 3.773692 11 C 4.267724 3.761453 2.472119 1.480358 2.522903 12 H 3.412670 3.898166 3.422568 2.163663 1.088042 13 H 2.159434 3.410614 3.884212 3.405198 2.155854 14 H 4.872821 4.187551 2.834458 2.170138 3.306359 15 O 4.498279 3.430216 2.372824 2.863260 4.114154 16 O 6.314312 5.584542 4.304080 3.848311 4.884807 17 S 4.901669 4.214151 3.019905 2.645249 3.686146 18 H 4.546737 3.330105 2.191003 2.846497 4.204683 19 H 4.853135 4.603928 3.431592 2.179811 2.689323 6 7 8 9 10 6 C 0.000000 7 H 4.861576 0.000000 8 H 2.159680 4.783736 0.000000 9 H 3.412063 2.499398 2.486527 0.000000 10 C 4.283508 1.107579 4.690465 2.785648 0.000000 11 C 3.784203 3.862600 5.353509 4.630006 2.763902 12 H 2.158964 5.560855 4.308582 4.987207 4.638274 13 H 1.089578 5.929783 2.484506 4.309192 5.370012 14 H 4.520408 3.855873 5.951500 4.935467 2.774456 15 O 4.773683 1.999419 5.391937 3.750468 1.438668 16 O 6.016695 4.565041 7.329699 6.192441 3.740857 17 S 4.683249 3.593173 5.896338 4.866390 2.728230 18 H 4.892180 1.802391 5.464197 3.577790 1.105019 19 H 4.072091 4.959789 5.921661 5.556964 3.864364 11 12 13 14 15 11 C 0.000000 12 H 2.761110 0.000000 13 H 4.665138 2.483691 0.000000 14 H 1.105181 3.553168 5.436567 0.000000 15 O 2.689700 4.821519 5.799125 2.960200 0.000000 16 O 2.639000 5.037844 6.873294 2.857849 2.677708 17 S 1.856904 4.038513 5.574683 2.475484 1.698304 18 H 2.778869 4.947805 5.971394 2.347653 2.088497 19 H 1.102222 2.469744 4.765117 1.748718 3.670860 16 17 18 19 16 O 0.000000 17 S 1.456752 0.000000 18 H 3.754028 3.082352 0.000000 19 H 2.908197 2.453125 3.837006 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2057835 0.7349385 0.6071194 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1140430414 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= 0.000354 -0.000194 0.000073 Rot= 1.000000 -0.000017 0.000090 -0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721771605516E-01 A.U. after 16 cycles NFock= 15 Conv=0.75D-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=1.27D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=8.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.97D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.65D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.39D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.19D-06 Max=6.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.15D-07 Max=8.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.71D-08 Max=2.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.14D-09 Max=5.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000950938 0.000134464 0.002200950 2 6 -0.000506877 -0.000143982 -0.000462282 3 6 -0.001143214 -0.000402021 -0.002538083 4 6 -0.000193803 -0.000609803 -0.002235348 5 6 0.000441129 -0.000358677 -0.000811027 6 6 0.001431303 0.000023563 0.001822604 7 1 -0.000039270 -0.000016391 -0.000188819 8 1 0.000135628 0.000038108 0.000396498 9 1 -0.000059920 -0.000007876 -0.000035117 10 6 -0.000668827 0.000086311 -0.001484288 11 6 0.000447510 -0.001800901 -0.001249923 12 1 0.000046420 -0.000033897 -0.000085804 13 1 0.000200908 0.000040812 0.000326876 14 1 0.000107813 -0.000257390 -0.000052390 15 8 -0.003999847 0.000968753 0.001790301 16 8 0.000572864 0.005173009 0.002639035 17 16 0.002057535 -0.002741560 0.000215158 18 1 0.000132447 0.000067439 -0.000069910 19 1 0.000087263 -0.000159960 -0.000178431 ------------------------------------------------------------------- Cartesian Forces: Max 0.005173009 RMS 0.001325412 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 = 0.000000062 at pt 26 Maximum DWI gradient std dev = 0.004415828 at pt 72 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 = 0.26881 NET REACTION COORDINATE UP TO THIS POINT = 5.64463 # 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 3.073025 0.251839 -0.505944 2 6 0 2.125001 1.194857 -0.097067 3 6 0 0.886059 0.765922 0.388197 4 6 0 0.616523 -0.614009 0.514939 5 6 0 1.592633 -1.552890 0.156857 6 6 0 2.806341 -1.116064 -0.378833 7 1 0 -0.050721 2.754016 0.335085 8 1 0 4.019291 0.583166 -0.930494 9 1 0 2.338978 2.258766 -0.189757 10 6 0 -0.270262 1.702280 0.605065 11 6 0 -0.765236 -1.011311 0.866470 12 1 0 1.396295 -2.617146 0.269483 13 1 0 3.547850 -1.845490 -0.703282 14 1 0 -1.086493 -0.646492 1.859201 15 8 0 -1.304831 1.346038 -0.326958 16 8 0 -3.180968 -0.519763 -0.076094 17 16 0 -1.803123 -0.272742 -0.480102 18 1 0 -0.671114 1.669840 1.634641 19 1 0 -0.930550 -2.100685 0.900690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398289 0.000000 3 C 2.417973 1.398015 0.000000 4 C 2.797553 2.433527 1.411709 0.000000 5 C 2.426502 2.810339 2.435088 1.400897 0.000000 6 C 1.399442 2.425690 2.796013 2.417890 1.396735 7 H 4.089744 2.711365 2.198384 3.438190 4.613221 8 H 1.088778 2.158032 3.404334 3.886044 3.410826 9 H 2.160221 1.089164 2.161848 3.422905 3.899473 10 C 3.809946 2.547107 1.503621 2.481875 3.777221 11 C 4.267472 3.761522 2.472665 1.480094 2.521191 12 H 3.412299 3.898299 3.423388 2.163528 1.088060 13 H 2.159443 3.411116 3.885349 3.404892 2.155998 14 H 4.868522 4.187033 2.837204 2.169875 3.301098 15 O 4.516074 3.440850 2.376547 2.870918 4.127124 16 O 6.316057 5.576170 4.290601 3.844365 4.889671 17 S 4.904353 4.210786 3.010725 2.638419 3.684515 18 H 4.539980 3.323053 2.189858 2.850913 4.206469 19 H 4.851969 4.603532 3.432223 2.180010 2.686972 6 7 8 9 10 6 C 0.000000 7 H 4.863126 0.000000 8 H 2.159389 4.783229 0.000000 9 H 3.412280 2.496276 2.485916 0.000000 10 C 4.286794 1.107806 4.691548 2.783801 0.000000 11 C 3.783901 3.869184 5.353796 4.630891 2.770723 12 H 2.159118 5.563051 4.308369 4.987390 4.641925 13 H 1.089572 5.931558 2.484402 4.309292 5.373679 14 H 4.514803 3.867713 5.946721 4.936861 2.784928 15 O 4.792324 1.998373 5.412255 3.758888 1.437327 16 O 6.024541 4.548092 7.334179 6.180853 3.724737 17 S 4.687068 3.591198 5.902197 4.863109 2.725429 18 H 4.889584 1.802546 5.455335 3.568742 1.105334 19 H 4.070750 4.966098 5.920913 5.557310 3.871165 11 12 13 14 15 11 C 0.000000 12 H 2.758136 0.000000 13 H 4.665049 2.484132 0.000000 14 H 1.105357 3.546113 5.429646 0.000000 15 O 2.696762 4.833078 5.820308 2.965996 0.000000 16 O 2.639282 5.046759 6.886793 2.854514 2.657825 17 S 1.853631 4.036630 5.581779 2.474992 1.700645 18 H 2.790612 4.951372 5.968508 2.363971 2.086699 19 H 1.102378 2.465636 4.763813 1.748639 3.677921 16 17 18 19 16 O 0.000000 17 S 1.456948 0.000000 18 H 3.744374 3.086617 0.000000 19 H 2.918528 2.451398 3.850046 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2125768 0.7347870 0.6062672 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1148905215 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= 0.000393 -0.000192 0.000039 Rot= 1.000000 -0.000014 0.000093 -0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.728364355413E-01 A.U. after 16 cycles NFock= 15 Conv=0.61D-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=1.27D-02 Max=8.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=8.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.11D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.70D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.35D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.83D-06 Max=6.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.09D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.12D-07 Max=8.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.64D-08 Max=2.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-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 0.000998253 0.000204347 0.001965230 2 6 -0.000344594 -0.000140186 -0.000489870 3 6 -0.000819520 -0.000418501 -0.002122726 4 6 -0.000016828 -0.000589849 -0.001852820 5 6 0.000621274 -0.000283756 -0.000679532 6 6 0.001461290 0.000088895 0.001665934 7 1 -0.000033947 -0.000028679 -0.000163927 8 1 0.000121887 0.000043226 0.000355310 9 1 -0.000057497 -0.000007439 -0.000056002 10 6 -0.000495321 -0.000091150 -0.001293920 11 6 0.000420985 -0.001475756 -0.001191284 12 1 0.000062679 -0.000028080 -0.000083460 13 1 0.000188914 0.000045992 0.000293914 14 1 0.000095533 -0.000210548 -0.000058012 15 8 -0.003235172 0.000543885 0.001467416 16 8 0.000163369 0.004355610 0.002326981 17 16 0.000678767 -0.001920913 0.000151244 18 1 0.000116967 0.000041567 -0.000069500 19 1 0.000072961 -0.000128664 -0.000164976 ------------------------------------------------------------------- Cartesian Forces: Max 0.004355610 RMS 0.001091465 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 = 0.000000052 at pt 17 Maximum DWI gradient std dev = 0.005353324 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 = 0.26880 NET REACTION COORDINATE UP TO THIS POINT = 5.91343 # 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 3.078851 0.253015 -0.495424 2 6 0 2.123356 1.194327 -0.099739 3 6 0 0.882056 0.763491 0.377090 4 6 0 0.616633 -0.617204 0.505113 5 6 0 1.596368 -1.554429 0.153454 6 6 0 2.814758 -1.115339 -0.369713 7 1 0 -0.052578 2.752321 0.324553 8 1 0 4.029340 0.586504 -0.908803 9 1 0 2.335266 2.258583 -0.193738 10 6 0 -0.272467 1.701396 0.598236 11 6 0 -0.762943 -1.018965 0.859629 12 1 0 1.400875 -2.619049 0.264258 13 1 0 3.561808 -1.843203 -0.684814 14 1 0 -1.080589 -0.659534 1.855684 15 8 0 -1.317186 1.347739 -0.321509 16 8 0 -3.181430 -0.502886 -0.066512 17 16 0 -1.802689 -0.276115 -0.479820 18 1 0 -0.664075 1.672066 1.631779 19 1 0 -0.926039 -2.108903 0.889643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398430 0.000000 3 C 2.418218 1.397789 0.000000 4 C 2.796583 2.432634 1.411792 0.000000 5 C 2.426036 2.810246 2.435776 1.400690 0.000000 6 C 1.399265 2.426001 2.796973 2.417687 1.396774 7 H 4.089589 2.709623 2.198123 3.440079 4.614801 8 H 1.088819 2.157964 3.404445 3.885182 3.410475 9 H 2.160147 1.089211 2.161704 3.422315 3.899432 10 C 3.811198 2.546420 1.503827 2.484971 3.780313 11 C 4.267726 3.761618 2.473057 1.479974 2.520268 12 H 3.411961 3.898245 3.423957 2.163430 1.088077 13 H 2.159455 3.411458 3.886330 3.404857 2.156163 14 H 4.864298 4.186376 2.839579 2.169423 3.296137 15 O 4.533631 3.451094 2.380347 2.878187 4.139681 16 O 6.320322 5.569775 4.279300 3.842539 4.897089 17 S 4.910159 4.209572 3.003819 2.634304 3.686287 18 H 4.533011 3.316045 2.188669 2.854881 4.207767 19 H 4.851414 4.603153 3.432574 2.180107 2.685508 6 7 8 9 10 6 C 0.000000 7 H 4.864403 0.000000 8 H 2.159189 4.782676 0.000000 9 H 3.412364 2.492830 2.485368 0.000000 10 C 4.289741 1.108015 4.692515 2.781717 0.000000 11 C 3.784245 3.874729 5.354517 4.631501 2.776555 12 H 2.159196 5.564870 4.308187 4.987398 4.645198 13 H 1.089568 5.933081 2.484397 4.309316 5.376994 14 H 4.509310 3.878391 5.941916 4.937975 2.794320 15 O 4.810618 1.997369 5.432287 3.766480 1.436121 16 O 6.035006 4.532000 7.341079 6.170562 3.709827 17 S 4.694384 3.589057 5.911066 4.860988 2.722927 18 H 4.886499 1.802698 5.446205 3.559854 1.105635 19 H 4.070222 4.971293 5.920761 5.557405 3.876913 11 12 13 14 15 11 C 0.000000 12 H 2.756237 0.000000 13 H 4.665634 2.484413 0.000000 14 H 1.105539 3.539774 5.422827 0.000000 15 O 2.702510 4.844212 5.841120 2.970739 0.000000 16 O 2.640673 5.058169 6.902898 2.851825 2.639174 17 S 1.851222 4.038046 5.592461 2.474473 1.702256 18 H 2.801363 4.954573 5.965048 2.379070 2.084964 19 H 1.102481 2.462902 4.763432 1.748654 3.683511 16 17 18 19 16 O 0.000000 17 S 1.457112 0.000000 18 H 3.735195 3.090420 0.000000 19 H 2.929216 2.450114 3.862009 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2206307 0.7339737 0.6050283 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0934634308 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= 0.000437 -0.000191 0.000015 Rot= 1.000000 -0.000016 0.000098 -0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.733941041349E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-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=1.27D-02 Max=8.98D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.01D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.23D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.37D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.74D-06 Max=6.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.47D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.84D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.08D-07 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.58D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000990413 0.000253405 0.001726265 2 6 -0.000190164 -0.000124387 -0.000455913 3 6 -0.000556390 -0.000410414 -0.001785763 4 6 0.000076594 -0.000550536 -0.001606988 5 6 0.000723749 -0.000212679 -0.000539311 6 6 0.001428349 0.000140948 0.001538532 7 1 -0.000025476 -0.000033790 -0.000137757 8 1 0.000105999 0.000045277 0.000310911 9 1 -0.000048448 -0.000007207 -0.000058943 10 6 -0.000326495 -0.000192706 -0.001110419 11 6 0.000360729 -0.001215408 -0.001183904 12 1 0.000074204 -0.000021869 -0.000070893 13 1 0.000173189 0.000050038 0.000268972 14 1 0.000085653 -0.000179414 -0.000064280 15 8 -0.002489508 0.000265104 0.001132176 16 8 -0.000156992 0.003546264 0.002094655 17 16 -0.000387902 -0.001270408 0.000170419 18 1 0.000103159 0.000021563 -0.000066505 19 1 0.000059335 -0.000103780 -0.000161254 ------------------------------------------------------------------- Cartesian Forces: Max 0.003546264 RMS 0.000909974 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 = 0.000000042 at pt 25 Maximum DWI gradient std dev = 0.006361343 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26875 NET REACTION COORDINATE UP TO THIS POINT = 6.18218 # 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 3.085518 0.254618 -0.484656 2 6 0 2.122373 1.193856 -0.102491 3 6 0 0.878915 0.760774 0.366140 4 6 0 0.617187 -0.620605 0.494988 5 6 0 1.601190 -1.555805 0.150369 6 6 0 2.824246 -1.114211 -0.359839 7 1 0 -0.054030 2.750095 0.314312 8 1 0 4.039980 0.590428 -0.886909 9 1 0 2.331751 2.258509 -0.198164 10 6 0 -0.274009 1.699886 0.591396 11 6 0 -0.760679 -1.026402 0.851593 12 1 0 1.406884 -2.620853 0.259286 13 1 0 3.576995 -1.840411 -0.665059 14 1 0 -1.074438 -0.672778 1.851167 15 8 0 -1.328123 1.348598 -0.316797 16 8 0 -3.183290 -0.487044 -0.056245 17 16 0 -1.804495 -0.278600 -0.479421 18 1 0 -0.656850 1.673285 1.628582 19 1 0 -0.921731 -2.116849 0.876777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398522 0.000000 3 C 2.418501 1.397628 0.000000 4 C 2.796135 2.432043 1.411847 0.000000 5 C 2.425720 2.810019 2.436140 1.400579 0.000000 6 C 1.399120 2.426114 2.797665 2.417743 1.396848 7 H 4.089317 2.707829 2.197833 3.441627 4.615995 8 H 1.088841 2.157928 3.404627 3.884810 3.410273 9 H 2.160051 1.089255 2.161569 3.421912 3.899254 10 C 3.812231 2.545622 1.503962 2.487610 3.782908 11 C 4.268466 3.761889 2.473445 1.479985 2.520001 12 H 3.411685 3.898052 3.424262 2.163369 1.088092 13 H 2.159455 3.411625 3.887052 3.405010 2.156323 14 H 4.860182 4.185774 2.841824 2.168765 3.291115 15 O 4.550296 3.460606 2.383895 2.884613 4.151467 16 O 6.327049 5.565754 4.270476 3.842567 4.906749 17 S 4.919002 4.210760 2.999327 2.632677 3.691420 18 H 4.525893 3.309161 2.187466 2.858345 4.208430 19 H 4.851329 4.602858 3.432753 2.180087 2.684691 6 7 8 9 10 6 C 0.000000 7 H 4.865369 0.000000 8 H 2.159076 4.782051 0.000000 9 H 3.412320 2.489224 2.484936 0.000000 10 C 4.292222 1.108200 4.693270 2.779469 0.000000 11 C 3.785098 3.879427 5.355638 4.632035 2.781581 12 H 2.159213 5.566362 4.308049 4.987265 4.648062 13 H 1.089567 5.934329 2.484463 4.309265 5.379833 14 H 4.503682 3.888344 5.937173 4.939061 2.803078 15 O 4.827987 1.996449 5.451274 3.773153 1.435052 16 O 6.047809 4.517594 7.350278 6.162294 3.696758 17 S 4.705082 3.587079 5.922766 4.860510 2.720927 18 H 4.882825 1.802836 5.436956 3.551229 1.105907 19 H 4.070239 4.975583 5.921023 5.557373 3.881810 11 12 13 14 15 11 C 0.000000 12 H 2.755255 0.000000 13 H 4.666718 2.484529 0.000000 14 H 1.105732 3.533559 5.415772 0.000000 15 O 2.706983 4.854758 5.860994 2.974960 0.000000 16 O 2.642748 5.071725 6.921250 2.849556 2.622807 17 S 1.849422 4.042870 5.606617 2.473864 1.703276 18 H 2.811192 4.957175 5.960897 2.393310 2.083394 19 H 1.102564 2.461252 4.763633 1.748742 3.687696 16 17 18 19 16 O 0.000000 17 S 1.457258 0.000000 18 H 3.726736 3.093642 0.000000 19 H 2.939633 2.449022 3.873046 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2297382 0.7325504 0.6034181 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0502479851 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= 0.000480 -0.000193 -0.000003 Rot= 1.000000 -0.000023 0.000103 -0.000052 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.738699845271E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-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=1.27D-02 Max=9.04D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=8.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.33D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.78D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.38D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.61D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.76D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.02D-07 Max=7.27D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.52D-08 Max=2.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.85D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000946853 0.000276820 0.001507410 2 6 -0.000057089 -0.000104783 -0.000384682 3 6 -0.000351595 -0.000381448 -0.001505631 4 6 0.000123270 -0.000496586 -0.001431536 5 6 0.000761727 -0.000150012 -0.000414230 6 6 0.001348779 0.000171296 0.001423626 7 1 -0.000017115 -0.000034003 -0.000113597 8 1 0.000091040 0.000044582 0.000268375 9 1 -0.000036477 -0.000006756 -0.000051831 10 6 -0.000186198 -0.000241872 -0.000947775 11 6 0.000296528 -0.001013935 -0.001193961 12 1 0.000079379 -0.000016078 -0.000056026 13 1 0.000154506 0.000052323 0.000247793 14 1 0.000076729 -0.000159932 -0.000070913 15 8 -0.001836932 0.000094139 0.000803165 16 8 -0.000375880 0.002799019 0.001946937 17 16 -0.001154971 -0.000755802 0.000197661 18 1 0.000089211 0.000006755 -0.000061776 19 1 0.000048235 -0.000083727 -0.000163009 ------------------------------------------------------------------- Cartesian Forces: Max 0.002799019 RMS 0.000777523 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 = 0.000000032 at pt 24 Maximum DWI gradient std dev = 0.007311056 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26871 NET REACTION COORDINATE UP TO THIS POINT = 6.45089 # 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 3.092795 0.256551 -0.473816 2 6 0 2.122144 1.193476 -0.105032 3 6 0 0.876639 0.757925 0.355513 4 6 0 0.618047 -0.624050 0.484535 5 6 0 1.606830 -1.556980 0.147677 6 6 0 2.834455 -1.112751 -0.349345 7 1 0 -0.054991 2.747555 0.304667 8 1 0 4.050906 0.594729 -0.865284 9 1 0 2.328804 2.258548 -0.202367 10 6 0 -0.274875 1.697925 0.584649 11 6 0 -0.758533 -1.033610 0.842249 12 1 0 1.413999 -2.622486 0.254848 13 1 0 3.592932 -1.837248 -0.644257 14 1 0 -1.068208 -0.686525 1.845606 15 8 0 -1.337301 1.348813 -0.313187 16 8 0 -3.186341 -0.472813 -0.045062 17 16 0 -1.808418 -0.280149 -0.478914 18 1 0 -0.649730 1.673526 1.625052 19 1 0 -0.917652 -2.124541 0.861726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398568 0.000000 3 C 2.418782 1.397529 0.000000 4 C 2.796117 2.431727 1.411868 0.000000 5 C 2.425540 2.809701 2.436218 1.400544 0.000000 6 C 1.399007 2.426058 2.798087 2.417984 1.396937 7 H 4.088972 2.706091 2.197533 3.442826 4.616852 8 H 1.088847 2.157917 3.404842 3.884837 3.410199 9 H 2.159943 1.089293 2.161454 3.421680 3.898978 10 C 3.813019 2.544765 1.504025 2.489760 3.784992 11 C 4.269575 3.762386 2.473923 1.480092 2.520176 12 H 3.411475 3.897762 3.424334 2.163340 1.088105 13 H 2.159440 3.411637 3.887506 3.405284 2.156458 14 H 4.856239 4.185420 2.844160 2.167920 3.285800 15 O 4.565588 3.469181 2.387015 2.889972 4.162203 16 O 6.335878 5.564182 4.264151 3.844049 4.918033 17 S 4.930513 4.214341 2.997232 2.633293 3.699571 18 H 4.518801 3.302564 2.186289 2.861275 4.208429 19 H 4.851491 4.602632 3.432833 2.179936 2.684213 6 7 8 9 10 6 C 0.000000 7 H 4.866065 0.000000 8 H 2.159036 4.781406 0.000000 9 H 3.412175 2.485698 2.484630 0.000000 10 C 4.294203 1.108360 4.693797 2.777200 0.000000 11 C 3.786254 3.883449 5.357038 4.632621 2.785959 12 H 2.159177 5.567563 4.307952 4.987024 4.650486 13 H 1.089567 5.935336 2.484573 4.309156 5.382155 14 H 4.497806 3.897949 5.932611 4.940379 2.811582 15 O 4.843981 1.995630 5.468659 3.778919 1.434133 16 O 6.062350 4.505377 7.361396 6.156452 3.685820 17 S 4.718716 3.585456 5.936865 4.861900 2.719503 18 H 4.878640 1.802962 5.427851 3.543075 1.106142 19 H 4.070469 4.979138 5.921450 5.557269 3.886024 11 12 13 14 15 11 C 0.000000 12 H 2.754897 0.000000 13 H 4.668059 2.484500 0.000000 14 H 1.105936 3.527011 5.408309 0.000000 15 O 2.710340 4.864517 5.879438 2.979161 0.000000 16 O 2.645007 5.086665 6.941128 2.847242 2.609436 17 S 1.848089 4.050792 5.623742 2.473145 1.703800 18 H 2.820143 4.959048 5.956130 2.406992 2.082058 19 H 1.102646 2.460253 4.764020 1.748879 3.690625 16 17 18 19 16 O 0.000000 17 S 1.457401 0.000000 18 H 3.718930 3.096139 0.000000 19 H 2.949139 2.447970 3.883267 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2395637 0.7306246 0.6014969 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9878009730 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= 0.000512 -0.000198 -0.000019 Rot= 1.000000 -0.000036 0.000109 -0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742828321103E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.98D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.81D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.77D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.89D-08 Max=6.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.43D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.77D-09 Max=5.91D-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 0.000883774 0.000277808 0.001323417 2 6 0.000045525 -0.000085918 -0.000295708 3 6 -0.000201605 -0.000340245 -0.001270139 4 6 0.000144497 -0.000436050 -0.001290160 5 6 0.000751024 -0.000099306 -0.000316237 6 6 0.001239525 0.000181221 0.001310708 7 1 -0.000010379 -0.000031371 -0.000093141 8 1 0.000078590 0.000041953 0.000231355 9 1 -0.000024594 -0.000005918 -0.000040373 10 6 -0.000085545 -0.000257511 -0.000813875 11 6 0.000239554 -0.000859313 -0.001202834 12 1 0.000078779 -0.000011195 -0.000043293 13 1 0.000134692 0.000052450 0.000227272 14 1 0.000068029 -0.000147660 -0.000077553 15 8 -0.001314141 -0.000002685 0.000498225 16 8 -0.000493791 0.002159020 0.001871638 17 16 -0.001648363 -0.000364755 0.000203256 18 1 0.000074640 -0.000003578 -0.000056139 19 1 0.000039789 -0.000066945 -0.000166417 ------------------------------------------------------------------- Cartesian Forces: Max 0.002159020 RMS 0.000685637 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 = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.008088352 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26873 NET REACTION COORDINATE UP TO THIS POINT = 6.71962 # 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 3.100421 0.258687 -0.463012 2 6 0 2.122649 1.193197 -0.107108 3 6 0 0.875142 0.755093 0.345398 4 6 0 0.619106 -0.627392 0.473882 5 6 0 1.612952 -1.557946 0.145355 6 6 0 2.844971 -1.111070 -0.338491 7 1 0 -0.055508 2.744889 0.295779 8 1 0 4.061844 0.599183 -0.844201 9 1 0 2.326637 2.258685 -0.205850 10 6 0 -0.275187 1.695687 0.578050 11 6 0 -0.756546 -1.040563 0.831665 12 1 0 1.421747 -2.623912 0.250956 13 1 0 3.609035 -1.833877 -0.622936 14 1 0 -1.062125 -0.700877 1.839036 15 8 0 -1.344650 1.348574 -0.310949 16 8 0 -3.190196 -0.460493 -0.032772 17 16 0 -1.814107 -0.280808 -0.478367 18 1 0 -0.643086 1.672898 1.621177 19 1 0 -0.913811 -2.131957 0.844467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398576 0.000000 3 C 2.419052 1.397488 0.000000 4 C 2.796396 2.431612 1.411853 0.000000 5 C 2.425455 2.809327 2.436089 1.400567 0.000000 6 C 1.398926 2.425888 2.798303 2.418340 1.397024 7 H 4.088625 2.704521 2.197239 3.443705 4.617442 8 H 1.088842 2.157924 3.405074 3.885135 3.410206 9 H 2.159831 1.089324 2.161366 3.421570 3.898636 10 C 3.813596 2.543926 1.504028 2.491447 3.786611 11 C 4.270882 3.763076 2.474518 1.480249 2.520561 12 H 3.411315 3.897409 3.424233 2.163335 1.088115 13 H 2.159418 3.411539 3.887751 3.405626 2.156561 14 H 4.852523 4.185425 2.846718 2.166930 3.280116 15 O 4.579262 3.476759 2.389663 2.894260 4.171748 16 O 6.346195 5.564759 4.260004 3.846471 4.930148 17 S 4.944075 4.220020 2.997289 2.635797 3.710100 18 H 4.511949 3.296418 2.185176 2.863695 4.207863 19 H 4.851674 4.602417 3.432853 2.179653 2.683799 6 7 8 9 10 6 C 0.000000 7 H 4.866570 0.000000 8 H 2.159048 4.780816 0.000000 9 H 3.411967 2.482467 2.484429 0.000000 10 C 4.295733 1.108494 4.694141 2.775059 0.000000 11 C 3.787501 3.886936 5.358562 4.633302 2.789819 12 H 2.159098 5.568511 4.307879 4.986708 4.652474 13 H 1.089565 5.936161 2.484708 4.309010 5.383992 14 H 4.491690 3.907457 5.928320 4.942092 2.820084 15 O 4.858347 1.994919 5.484170 3.783873 1.433373 16 O 6.077825 4.495407 7.373834 6.152994 3.676886 17 S 4.734544 3.584245 5.952733 4.865085 2.718606 18 H 4.874148 1.803078 5.419162 3.535594 1.106337 19 H 4.070632 4.982105 5.921814 5.557105 3.889689 11 12 13 14 15 11 C 0.000000 12 H 2.754847 0.000000 13 H 4.669423 2.484365 0.000000 14 H 1.106148 3.519898 5.400438 0.000000 15 O 2.712823 4.873329 5.896128 2.983708 0.000000 16 O 2.646957 5.102049 6.961611 2.844317 2.599259 17 S 1.847118 4.061133 5.642995 2.472305 1.703909 18 H 2.828263 4.960203 5.950970 2.420303 2.080983 19 H 1.102741 2.459493 4.764269 1.749044 3.692521 16 17 18 19 16 O 0.000000 17 S 1.457554 0.000000 18 H 3.711425 3.097796 0.000000 19 H 2.957240 2.446871 3.892749 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2497309 0.7283486 0.5993624 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9110774614 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= 0.000524 -0.000204 -0.000036 Rot= 1.000000 -0.000052 0.000113 -0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.746484435810E-01 A.U. after 14 cycles NFock= 13 Conv=0.50D-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=1.26D-02 Max=9.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.96D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.41D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.52D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.82D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.52D-09 Max=5.91D-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 0.000812256 0.000264458 0.001177819 2 6 0.000115694 -0.000069110 -0.000202454 3 6 -0.000099276 -0.000295492 -0.001073105 4 6 0.000150810 -0.000376515 -0.001167516 5 6 0.000708090 -0.000061622 -0.000248373 6 6 0.001116377 0.000177395 0.001196843 7 1 -0.000005656 -0.000027559 -0.000076856 8 1 0.000068654 0.000038322 0.000201421 9 1 -0.000014534 -0.000004738 -0.000027805 10 6 -0.000023612 -0.000253505 -0.000710061 11 6 0.000192779 -0.000740724 -0.001199651 12 1 0.000074150 -0.000007445 -0.000034382 13 1 0.000115797 0.000050490 0.000206305 14 1 0.000059583 -0.000139062 -0.000083373 15 8 -0.000921493 -0.000055021 0.000230254 16 8 -0.000525161 0.001650120 0.001843494 17 16 -0.001918031 -0.000087156 0.000186591 18 1 0.000059994 -0.000010241 -0.000050569 19 1 0.000033579 -0.000052594 -0.000168581 ------------------------------------------------------------------- Cartesian Forces: Max 0.001918031 RMS 0.000621758 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 = 0.000000019 at pt 24 Maximum DWI gradient std dev = 0.008679441 at pt 36 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 = 0.26881 NET REACTION COORDINATE UP TO THIS POINT = 6.98842 # 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 3.108155 0.260916 -0.452271 2 6 0 2.123778 1.193016 -0.108540 3 6 0 0.874265 0.752387 0.335930 4 6 0 0.620278 -0.630539 0.463195 5 6 0 1.619236 -1.558721 0.143293 6 6 0 2.855426 -1.109274 -0.327566 7 1 0 -0.055701 2.742231 0.287654 8 1 0 4.072593 0.603629 -0.823702 9 1 0 2.325287 2.258905 -0.208290 10 6 0 -0.275136 1.693312 0.571593 11 6 0 -0.754730 -1.047250 0.820045 12 1 0 1.429668 -2.625133 0.247431 13 1 0 3.624792 -1.830437 -0.601683 14 1 0 -1.056375 -0.715784 1.831570 15 8 0 -1.350314 1.348027 -0.310215 16 8 0 -3.194415 -0.450041 -0.019277 17 16 0 -1.821100 -0.280714 -0.477854 18 1 0 -0.637241 1.671573 1.616935 19 1 0 -0.910198 -2.139077 0.825276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398557 0.000000 3 C 2.419312 1.397494 0.000000 4 C 2.796839 2.431614 1.411804 0.000000 5 C 2.425419 2.808921 2.435839 1.400635 0.000000 6 C 1.398873 2.425659 2.798394 2.418756 1.397095 7 H 4.088325 2.703177 2.196963 3.444320 4.617840 8 H 1.088831 2.157942 3.405316 3.885583 3.410249 9 H 2.159716 1.089347 2.161305 3.421526 3.898255 10 C 3.814016 2.543160 1.503994 2.492749 3.787849 11 C 4.272232 3.763890 2.475214 1.480417 2.520974 12 H 3.411184 3.897020 3.424025 2.163347 1.088124 13 H 2.159397 3.411378 3.887865 3.405998 2.156634 14 H 4.849040 4.185799 2.849532 2.165844 3.274098 15 O 4.591290 3.483391 2.391870 2.897606 4.180082 16 O 6.357306 5.566936 4.257483 3.849317 4.942352 17 S 4.958989 4.227332 2.999089 2.639749 3.722235 18 H 4.505503 3.290821 2.184153 2.865692 4.206912 19 H 4.851727 4.602158 3.432831 2.179253 2.683272 6 7 8 9 10 6 C 0.000000 7 H 4.866955 0.000000 8 H 2.159094 4.780328 0.000000 9 H 3.411731 2.479651 2.484300 0.000000 10 C 4.296905 1.108605 4.694358 2.773142 0.000000 11 C 3.788678 3.890019 5.360070 4.634074 2.793280 12 H 2.158989 5.569249 4.307816 4.986346 4.654073 13 H 1.089559 5.936854 2.484854 4.308850 5.385426 14 H 4.485409 3.917001 5.924325 4.944233 2.828713 15 O 4.871025 1.994311 5.497792 3.788157 1.432765 16 O 6.093456 4.487353 7.386929 6.151522 3.669506 17 S 4.751735 3.583411 5.969697 4.869790 2.718110 18 H 4.869591 1.803188 5.411076 3.528878 1.106495 19 H 4.070560 4.984613 5.921973 5.556876 3.892924 11 12 13 14 15 11 C 0.000000 12 H 2.754850 0.000000 13 H 4.670643 2.484170 0.000000 14 H 1.106365 3.512196 5.392262 0.000000 15 O 2.714693 4.881114 5.910945 2.988806 0.000000 16 O 2.648242 5.117061 6.981853 2.840330 2.591988 17 S 1.846418 4.073061 5.663454 2.471342 1.703685 18 H 2.835637 4.960780 5.945693 2.433354 2.080159 19 H 1.102852 2.458684 4.764200 1.749217 3.693634 16 17 18 19 16 O 0.000000 17 S 1.457724 0.000000 18 H 3.703725 3.098563 0.000000 19 H 2.963741 2.445690 3.901574 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2599242 0.7258824 0.5971219 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8262041150 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= 0.000518 -0.000208 -0.000055 Rot= 1.000000 -0.000071 0.000117 -0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.749784656693E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-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=1.26D-02 Max=9.19D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.42D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=6.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.98D-08 Max=1.95D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.49D-09 Max=5.44D-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 0.000739056 0.000245339 0.001065862 2 6 0.000157729 -0.000054254 -0.000113011 3 6 -0.000034193 -0.000253174 -0.000909363 4 6 0.000147641 -0.000322690 -0.001058542 5 6 0.000647927 -0.000035435 -0.000207763 6 6 0.000991550 0.000166984 0.001083731 7 1 -0.000002741 -0.000023678 -0.000064442 8 1 0.000060462 0.000034473 0.000178290 9 1 -0.000006877 -0.000003388 -0.000015666 10 6 0.000007800 -0.000239421 -0.000632575 11 6 0.000155722 -0.000649367 -0.001180098 12 1 0.000067398 -0.000004779 -0.000029317 13 1 0.000099067 0.000047018 0.000185182 14 1 0.000051784 -0.000131982 -0.000087580 15 8 -0.000636507 -0.000085090 0.000004281 16 8 -0.000494368 0.001271368 0.001835037 17 16 -0.002026628 0.000092611 0.000159948 18 1 0.000046110 -0.000014088 -0.000045883 19 1 0.000029069 -0.000040445 -0.000168093 ------------------------------------------------------------------- Cartesian Forces: Max 0.002026628 RMS 0.000574392 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 = 0.000000016 at pt 23 Maximum DWI gradient std dev = 0.009168107 at pt 36 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 = 0.26890 NET REACTION COORDINATE UP TO THIS POINT = 7.25732 # 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 3.115816 0.263177 -0.441568 2 6 0 2.125381 1.192930 -0.109220 3 6 0 0.873834 0.749862 0.327165 4 6 0 0.621493 -0.633456 0.452604 5 6 0 1.625441 -1.559337 0.141340 6 6 0 2.865558 -1.107431 -0.316811 7 1 0 -0.055705 2.739656 0.280178 8 1 0 4.083028 0.607994 -0.803679 9 1 0 2.324677 2.259203 -0.209510 10 6 0 -0.274909 1.690896 0.565234 11 6 0 -0.753073 -1.053690 0.807646 12 1 0 1.437419 -2.626174 0.244006 13 1 0 3.639863 -1.827008 -0.580975 14 1 0 -1.051053 -0.731127 1.823370 15 8 0 -1.354533 1.347247 -0.310996 16 8 0 -3.198622 -0.441158 -0.004590 17 16 0 -1.828952 -0.280063 -0.477416 18 1 0 -0.632409 1.669741 1.612305 19 1 0 -0.906784 -2.145901 0.804572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398520 0.000000 3 C 2.419566 1.397538 0.000000 4 C 2.797345 2.431669 1.411730 0.000000 5 C 2.425398 2.808504 2.435538 1.400732 0.000000 6 C 1.398842 2.425411 2.798430 2.419190 1.397145 7 H 4.088082 2.702060 2.196709 3.444737 4.618102 8 H 1.088817 2.157964 3.405564 3.886087 3.410296 9 H 2.159600 1.089365 2.161267 3.421507 3.897855 10 C 3.814322 2.542489 1.503939 2.493759 3.788803 11 C 4.273520 3.764763 2.475982 1.480568 2.521303 12 H 3.411067 3.896616 3.423764 2.163370 1.088133 13 H 2.159382 3.411192 3.887916 3.406377 2.156683 14 H 4.845759 4.186482 2.852568 2.164706 3.267840 15 O 4.601769 3.489173 2.393687 2.900164 4.187252 16 O 6.368608 5.570117 4.255994 3.852179 4.954109 17 S 4.974648 4.235803 3.002190 2.644712 3.735268 18 H 4.499557 3.285788 2.183238 2.867385 4.205778 19 H 4.851580 4.601829 3.432777 2.178761 2.682554 6 7 8 9 10 6 C 0.000000 7 H 4.867264 0.000000 8 H 2.159156 4.779942 0.000000 9 H 3.411494 2.477266 2.484216 0.000000 10 C 4.297810 1.108695 4.694488 2.771471 0.000000 11 C 3.789695 3.892816 5.361477 4.634912 2.796454 12 H 2.158860 5.569817 4.307752 4.985961 4.655357 13 H 1.089550 5.937442 2.485000 4.308691 5.386546 14 H 4.479043 3.926639 5.920593 4.946739 2.837516 15 O 4.882074 1.993801 5.509655 3.791905 1.432292 16 O 6.108657 4.480692 7.400115 6.151486 3.663120 17 S 4.769566 3.582883 5.987203 4.875682 2.717875 18 H 4.865177 1.803294 5.403669 3.522901 1.106622 19 H 4.070195 4.986781 5.921877 5.556585 3.895838 11 12 13 14 15 11 C 0.000000 12 H 2.754751 0.000000 13 H 4.671635 2.483952 0.000000 14 H 1.106587 3.504011 5.383913 0.000000 15 O 2.716176 4.887852 5.923915 2.994538 0.000000 16 O 2.648704 5.131177 7.001262 2.835061 2.587073 17 S 1.845913 4.085813 5.684337 2.470264 1.703205 18 H 2.842378 4.960980 5.940542 2.446217 2.079556 19 H 1.102978 2.457679 4.763762 1.749385 3.694192 16 17 18 19 16 O 0.000000 17 S 1.457914 0.000000 18 H 3.695362 3.098449 0.000000 19 H 2.968739 2.444430 3.909839 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2699366 0.7233580 0.5948667 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7388274545 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= 0.000497 -0.000211 -0.000074 Rot= 1.000000 -0.000089 0.000119 -0.000053 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.752807022969E-01 A.U. after 14 cycles NFock= 13 Conv=0.65D-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=1.26D-02 Max=9.23D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=8.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.43D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=7.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.68D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000668155 0.000226160 0.000979515 2 6 0.000178556 -0.000040882 -0.000031451 3 6 0.000004785 -0.000216050 -0.000773278 4 6 0.000138636 -0.000276488 -0.000961481 5 6 0.000581821 -0.000017825 -0.000188503 6 6 0.000872907 0.000155113 0.000974141 7 1 -0.000001217 -0.000020279 -0.000055219 8 1 0.000053323 0.000030896 0.000160679 9 1 -0.000001487 -0.000002053 -0.000004579 10 6 0.000018631 -0.000221385 -0.000575342 11 6 0.000126757 -0.000578204 -0.001144794 12 1 0.000059997 -0.000002966 -0.000027348 13 1 0.000084805 0.000042822 0.000164636 14 1 0.000044979 -0.000125395 -0.000089850 15 8 -0.000430704 -0.000106530 -0.000181255 16 8 -0.000427451 0.001004683 0.001825964 17 16 -0.002031853 0.000194747 0.000135362 18 1 0.000033577 -0.000015932 -0.000042394 19 1 0.000025782 -0.000030431 -0.000164802 ------------------------------------------------------------------- Cartesian Forces: Max 0.002031853 RMS 0.000536051 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.009648850 at pt 36 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 = 0.26898 NET REACTION COORDINATE UP TO THIS POINT = 7.52630 # 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 3.123287 0.265449 -0.430856 2 6 0 2.127316 1.192941 -0.109101 3 6 0 0.873699 0.747530 0.319106 4 6 0 0.622703 -0.636148 0.442185 5 6 0 1.631411 -1.559824 0.139346 6 6 0 2.875219 -1.105570 -0.306397 7 1 0 -0.055637 2.737189 0.273196 8 1 0 4.093089 0.612267 -0.783975 9 1 0 2.324679 2.259584 -0.209427 10 6 0 -0.274655 1.688495 0.558915 11 6 0 -0.751556 -1.059919 0.794718 12 1 0 1.444793 -2.627068 0.240411 13 1 0 3.654070 -1.823617 -0.561140 14 1 0 -1.046170 -0.746782 1.814612 15 8 0 -1.357543 1.346251 -0.313238 16 8 0 -3.202560 -0.433443 0.011193 17 16 0 -1.837314 -0.279051 -0.477052 18 1 0 -0.628695 1.667573 1.607271 19 1 0 -0.903529 -2.152450 0.782790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398472 0.000000 3 C 2.419812 1.397608 0.000000 4 C 2.797856 2.431737 1.411635 0.000000 5 C 2.425376 2.808089 2.435226 1.400851 0.000000 6 C 1.398829 2.425167 2.798449 2.419620 1.397172 7 H 4.087878 2.701137 2.196478 3.445012 4.618265 8 H 1.088803 2.157985 3.405812 3.886591 3.410331 9 H 2.159486 1.089378 2.161249 3.421489 3.897453 10 C 3.814540 2.541906 1.503875 2.494562 3.789552 11 C 4.274698 3.765657 2.476799 1.480692 2.521497 12 H 3.410953 3.896212 3.423486 2.163402 1.088141 13 H 2.159376 3.411003 3.887942 3.406748 2.156715 14 H 4.842635 4.187387 2.855766 2.163546 3.261441 15 O 4.610835 3.494198 2.395155 2.902059 4.193322 16 O 6.379671 5.573794 4.255044 3.854799 4.965122 17 S 4.990609 4.245050 3.006215 2.650321 3.748651 18 H 4.494138 3.281281 2.182438 2.868894 4.204638 19 H 4.851229 4.601428 3.432700 2.178203 2.681632 6 7 8 9 10 6 C 0.000000 7 H 4.867509 0.000000 8 H 2.159225 4.779627 0.000000 9 H 3.411269 2.475265 2.484156 0.000000 10 C 4.298519 1.108767 4.694551 2.770023 0.000000 11 C 3.790518 3.895423 5.362747 4.635798 2.799431 12 H 2.158720 5.570245 4.307682 4.985571 4.656397 13 H 1.089539 5.937929 2.485140 4.308540 5.387424 14 H 4.472661 3.936391 5.917064 4.949504 2.846503 15 O 4.891599 1.993382 5.519938 3.795222 1.431932 16 O 6.123072 4.474894 7.412981 6.152352 3.657218 17 S 4.787507 3.582590 6.004859 4.882466 2.717787 18 H 4.861055 1.803394 5.396941 3.517568 1.106721 19 H 4.069548 4.988705 5.921537 5.556246 3.898520 11 12 13 14 15 11 C 0.000000 12 H 2.754480 0.000000 13 H 4.672379 2.483732 0.000000 14 H 1.106814 3.495495 5.375503 0.000000 15 O 2.717433 4.893555 5.935132 3.000914 0.000000 16 O 2.648359 5.144164 7.019511 2.828518 2.583923 17 S 1.845542 4.098801 5.705091 2.469089 1.702534 18 H 2.848606 4.961009 5.935697 2.458940 2.079140 19 H 1.103115 2.456432 4.762982 1.749544 3.694363 16 17 18 19 16 O 0.000000 17 S 1.458121 0.000000 18 H 3.685989 3.097500 0.000000 19 H 2.972522 2.443109 3.917637 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2796589 0.7208662 0.5926611 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6531880586 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= 0.000469 -0.000211 -0.000091 Rot= 1.000000 -0.000107 0.000121 -0.000051 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.755602288365E-01 A.U. after 12 cycles NFock= 11 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=1.26D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.90D-03 Max=8.31D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=2.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.44D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.35D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.20D-08 Max=8.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.61D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000601767 0.000209566 0.000911062 2 6 0.000184971 -0.000028700 0.000040653 3 6 0.000026851 -0.000184722 -0.000659358 4 6 0.000126571 -0.000237808 -0.000875085 5 6 0.000516945 -0.000005981 -0.000184098 6 6 0.000764482 0.000144424 0.000870272 7 1 -0.000000657 -0.000017514 -0.000048430 8 1 0.000046857 0.000027792 0.000147109 9 1 0.000002053 -0.000000850 0.000005254 10 6 0.000017215 -0.000202980 -0.000532351 11 6 0.000104145 -0.000521768 -0.001097047 12 1 0.000052846 -0.000001713 -0.000027528 13 1 0.000072826 0.000038524 0.000145258 14 1 0.000039293 -0.000118944 -0.000090321 15 8 -0.000279922 -0.000126179 -0.000331152 16 8 -0.000345247 0.000825572 0.001805723 17 16 -0.001976965 0.000240121 0.000119273 18 1 0.000022628 -0.000016468 -0.000040014 19 1 0.000023343 -0.000022372 -0.000159222 ------------------------------------------------------------------- Cartesian Forces: Max 0.001976965 RMS 0.000502852 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 = 0.000000012 at pt 23 Maximum DWI gradient std dev = 0.010181574 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26903 NET REACTION COORDINATE UP TO THIS POINT = 7.79533 # 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 3.130500 0.267739 -0.420096 2 6 0 2.129468 1.193052 -0.108169 3 6 0 0.873749 0.745382 0.311732 4 6 0 0.623874 -0.638637 0.431983 5 6 0 1.637067 -1.560205 0.137189 6 6 0 2.884336 -1.103697 -0.296437 7 1 0 -0.055585 2.734829 0.266556 8 1 0 4.102748 0.616475 -0.764447 9 1 0 2.325159 2.260058 -0.208018 10 6 0 -0.274475 1.686133 0.552588 11 6 0 -0.750156 -1.065979 0.781476 12 1 0 1.451691 -2.627845 0.236423 13 1 0 3.667351 -1.820264 -0.542380 14 1 0 -1.041689 -0.762640 1.805457 15 8 0 -1.359539 1.345020 -0.316856 16 8 0 -3.206081 -0.426496 0.027928 17 16 0 -1.845943 -0.277853 -0.476736 18 1 0 -0.626130 1.665202 1.601825 19 1 0 -0.900394 -2.158754 0.760310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398417 0.000000 3 C 2.420050 1.397697 0.000000 4 C 2.798344 2.431802 1.411526 0.000000 5 C 2.425343 2.807683 2.434923 1.400982 0.000000 6 C 1.398830 2.424939 2.798468 2.420034 1.397180 7 H 4.087685 2.700361 2.196269 3.445185 4.618346 8 H 1.088788 2.158003 3.406055 3.887070 3.410347 9 H 2.159372 1.089388 2.161244 3.421462 3.897056 10 C 3.814684 2.541391 1.503809 2.495222 3.790153 11 C 4.275754 3.766553 2.477651 1.480785 2.521547 12 H 3.410839 3.895816 3.423208 2.163440 1.088149 13 H 2.159379 3.410821 3.887964 3.407107 2.156733 14 H 4.839621 4.188429 2.859064 2.162385 3.254990 15 O 4.618620 3.498545 2.396303 2.903375 4.198350 16 O 6.390223 5.577592 4.254275 3.857048 4.975270 17 S 5.006583 4.254797 3.010883 2.656300 3.762006 18 H 4.489248 3.277244 2.181753 2.870317 4.203626 19 H 4.850705 4.600970 3.432610 2.177601 2.680531 6 7 8 9 10 6 C 0.000000 7 H 4.867687 0.000000 8 H 2.159295 4.779343 0.000000 9 H 3.411062 2.473574 2.484109 0.000000 10 C 4.299079 1.108823 4.694553 2.768755 0.000000 11 C 3.791154 3.897911 5.363880 4.636721 2.802282 12 H 2.158573 5.570553 4.307605 4.985185 4.657254 13 H 1.089527 5.938308 2.485273 4.308400 5.388113 14 H 4.466312 3.946252 5.913679 4.952419 2.855660 15 O 4.899705 1.993046 5.528806 3.798176 1.431662 16 O 6.136529 4.469512 7.425269 6.153686 3.651408 17 S 4.805213 3.582473 6.022419 4.889918 2.717767 18 H 4.857322 1.803487 5.390859 3.512762 1.106797 19 H 4.068666 4.990455 5.920997 5.555876 3.901036 11 12 13 14 15 11 C 0.000000 12 H 2.754023 0.000000 13 H 4.672891 2.483519 0.000000 14 H 1.107043 3.486804 5.367118 0.000000 15 O 2.718566 4.898244 5.944705 3.007902 0.000000 16 O 2.647327 5.155992 7.036470 2.820850 2.582026 17 S 1.845261 4.111624 5.725361 2.467843 1.701725 18 H 2.854419 4.961040 5.931279 2.471553 2.078880 19 H 1.103257 2.454956 4.761919 1.749694 3.694257 16 17 18 19 16 O 0.000000 17 S 1.458339 0.000000 18 H 3.675391 3.095774 0.000000 19 H 2.975449 2.441749 3.925049 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2890456 0.7184612 0.5905452 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5720334330 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= 0.000437 -0.000210 -0.000107 Rot= 1.000000 -0.000124 0.000121 -0.000050 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758204654583E-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=1.26D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=2.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.79D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.58D-08 Max=9.05D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.33D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-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 0.000540885 0.000196095 0.000854590 2 6 0.000182264 -0.000017587 0.000103044 3 6 0.000038495 -0.000158772 -0.000563069 4 6 0.000113362 -0.000205653 -0.000798088 5 6 0.000457095 0.000002189 -0.000188836 6 6 0.000667763 0.000135793 0.000773520 7 1 -0.000000720 -0.000015350 -0.000043389 8 1 0.000040926 0.000025170 0.000136331 9 1 0.000004195 0.000000150 0.000013804 10 6 0.000009276 -0.000186011 -0.000498872 11 6 0.000086355 -0.000476007 -0.001041007 12 1 0.000046387 -0.000000784 -0.000029002 13 1 0.000062802 0.000034485 0.000127382 14 1 0.000034672 -0.000112556 -0.000089351 15 8 -0.000166960 -0.000146519 -0.000450766 16 8 -0.000261080 0.000710319 0.001771309 17 16 -0.001890454 0.000247237 0.000112956 18 1 0.000013263 -0.000016219 -0.000038492 19 1 0.000021474 -0.000015981 -0.000152064 ------------------------------------------------------------------- Cartesian Forces: Max 0.001890454 RMS 0.000473056 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 = 0.000000011 at pt 15 Maximum DWI gradient std dev = 0.010781462 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26906 NET REACTION COORDINATE UP TO THIS POINT = 8.06439 # 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 3.137421 0.270059 -0.409265 2 6 0 2.131746 1.193268 -0.106438 3 6 0 0.873906 0.743400 0.305012 4 6 0 0.624987 -0.640950 0.422017 5 6 0 1.642374 -1.560495 0.134779 6 6 0 2.892890 -1.101804 -0.287002 7 1 0 -0.055611 2.732560 0.260137 8 1 0 4.111996 0.620656 -0.744997 9 1 0 2.325999 2.260637 -0.205297 10 6 0 -0.274432 1.683817 0.546216 11 6 0 -0.748855 -1.071903 0.768092 12 1 0 1.458085 -2.628526 0.231885 13 1 0 3.679705 -1.816934 -0.524810 14 1 0 -1.037549 -0.778614 1.796047 15 8 0 -1.360673 1.343524 -0.321752 16 8 0 -3.209112 -0.419976 0.045452 17 16 0 -1.854676 -0.276603 -0.476432 18 1 0 -0.624700 1.662724 1.595972 19 1 0 -0.897341 -2.164840 0.737442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398357 0.000000 3 C 2.420278 1.397796 0.000000 4 C 2.798802 2.431860 1.411409 0.000000 5 C 2.425299 2.807290 2.434637 1.401123 0.000000 6 C 1.398840 2.424727 2.798492 2.420429 1.397170 7 H 4.087476 2.699690 2.196081 3.445284 4.618353 8 H 1.088774 2.158016 3.406290 3.887518 3.410345 9 H 2.159261 1.089396 2.161249 3.421428 3.896670 10 C 3.814760 2.540922 1.503743 2.495781 3.790645 11 C 4.276702 3.767448 2.478532 1.480855 2.521465 12 H 3.410725 3.895433 3.422938 2.163484 1.088156 13 H 2.159389 3.410649 3.887985 3.407450 2.156742 14 H 4.836682 4.189534 2.862406 2.161235 3.248560 15 O 4.625239 3.502275 2.397150 2.904165 4.202385 16 O 6.400109 5.581254 4.253451 3.858879 4.984544 17 S 5.022388 4.264854 3.015994 2.662459 3.775092 18 H 4.484869 3.273619 2.181182 2.871725 4.202838 19 H 4.850049 4.600477 3.432517 2.176974 2.679289 6 7 8 9 10 6 C 0.000000 7 H 4.867788 0.000000 8 H 2.159363 4.779056 0.000000 9 H 3.410873 2.472126 2.484069 0.000000 10 C 4.299519 1.108866 4.694496 2.767622 0.000000 11 C 3.791625 3.900326 5.364892 4.637676 2.805050 12 H 2.158422 5.570756 4.307520 4.984809 4.657975 13 H 1.089514 5.938570 2.485397 4.308270 5.388650 14 H 4.460033 3.956205 5.910387 4.955389 2.864960 15 O 4.906489 1.992788 5.536405 3.800817 1.431464 16 O 6.148971 4.464206 7.436824 6.155161 3.645416 17 S 4.822471 3.582489 6.039733 4.897871 2.717762 18 H 4.854034 1.803571 5.385382 3.508375 1.106852 19 H 4.067601 4.992079 5.920310 5.555495 3.903427 11 12 13 14 15 11 C 0.000000 12 H 2.753394 0.000000 13 H 4.673201 2.483317 0.000000 14 H 1.107273 3.478070 5.358822 0.000000 15 O 2.719627 4.901948 5.952742 3.015452 0.000000 16 O 2.645767 5.166738 7.052126 2.812274 2.580987 17 S 1.845043 4.124033 5.744940 2.466551 1.700816 18 H 2.859893 4.961205 5.927364 2.484070 2.078753 19 H 1.103403 2.453289 4.760637 1.749836 3.693939 16 17 18 19 16 O 0.000000 17 S 1.458566 0.000000 18 H 3.663459 3.093330 0.000000 19 H 2.977866 2.440373 3.932131 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2980853 0.7161718 0.5885420 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4969417665 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= 0.000404 -0.000206 -0.000121 Rot= 1.000000 -0.000139 0.000122 -0.000049 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760638939083E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-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=1.26D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.85D-03 Max=8.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.46D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.77D-06 Max=5.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.77D-08 Max=9.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-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 0.000485767 0.000185171 0.000806031 2 6 0.000173986 -0.000007591 0.000156047 3 6 0.000043842 -0.000137342 -0.000481019 4 6 0.000100271 -0.000178931 -0.000729321 5 6 0.000403679 0.000008021 -0.000198229 6 6 0.000582787 0.000129257 0.000684604 7 1 -0.000001151 -0.000013690 -0.000039579 8 1 0.000035478 0.000022944 0.000127431 9 1 0.000005324 0.000000925 0.000021127 10 6 -0.000001634 -0.000171135 -0.000471630 11 6 0.000072133 -0.000438020 -0.000980606 12 1 0.000040778 -0.000000002 -0.000031084 13 1 0.000054427 0.000030850 0.000111149 14 1 0.000030945 -0.000106289 -0.000087333 15 8 -0.000080670 -0.000167680 -0.000544677 16 8 -0.000181882 0.000639232 0.001724017 17 16 -0.001789446 0.000230777 0.000114667 18 1 0.000005376 -0.000015546 -0.000037588 19 1 0.000019988 -0.000010952 -0.000144008 ------------------------------------------------------------------- Cartesian Forces: Max 0.001789446 RMS 0.000445921 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.011430070 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26908 NET REACTION COORDINATE UP TO THIS POINT = 8.33347 # 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 3.144032 0.272425 -0.398357 2 6 0 2.134085 1.193589 -0.103934 3 6 0 0.874117 0.741564 0.298914 4 6 0 0.626032 -0.643113 0.412299 5 6 0 1.647329 -1.560704 0.132060 6 6 0 2.900887 -1.099884 -0.278133 7 1 0 -0.055757 2.730363 0.253846 8 1 0 4.120832 0.624839 -0.725567 9 1 0 2.327098 2.261325 -0.201306 10 6 0 -0.274563 1.681545 0.539780 11 6 0 -0.747637 -1.077720 0.754698 12 1 0 1.463987 -2.629128 0.226700 13 1 0 3.691166 -1.813611 -0.508489 14 1 0 -1.033695 -0.794631 1.786492 15 8 0 -1.361063 1.341731 -0.327823 16 8 0 -3.211625 -0.413619 0.063606 17 16 0 -1.863405 -0.275400 -0.476108 18 1 0 -0.624361 1.660204 1.589728 19 1 0 -0.894344 -2.170731 0.714420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398292 0.000000 3 C 2.420494 1.397903 0.000000 4 C 2.799232 2.431912 1.411287 0.000000 5 C 2.425248 2.806912 2.434365 1.401269 0.000000 6 C 1.398859 2.424530 2.798519 2.420806 1.397147 7 H 4.087233 2.699091 2.195909 3.445327 4.618288 8 H 1.088761 2.158024 3.406515 3.887939 3.410329 9 H 2.159152 1.089402 2.161260 3.421388 3.896297 10 C 3.814775 2.540483 1.503678 2.496269 3.791053 11 C 4.277560 3.768345 2.479440 1.480908 2.521272 12 H 3.410610 3.895063 3.422678 2.163532 1.088164 13 H 2.159405 3.410486 3.888005 3.407780 2.156742 14 H 4.833795 4.190651 2.865751 2.160105 3.242205 15 O 4.630796 3.505444 2.397713 2.904468 4.205478 16 O 6.409246 5.584604 4.252423 3.860293 4.992987 17 S 5.037915 4.275088 3.021407 2.668666 3.787760 18 H 4.480982 3.270359 2.180720 2.873167 4.202335 19 H 4.849306 4.599971 3.432428 2.176336 2.677942 6 7 8 9 10 6 C 0.000000 7 H 4.867806 0.000000 8 H 2.159429 4.778743 0.000000 9 H 3.410698 2.470861 2.484034 0.000000 10 C 4.299861 1.108897 4.694383 2.766585 0.000000 11 C 3.791960 3.902697 5.365808 4.638660 2.807764 12 H 2.158269 5.570861 4.307429 4.984444 4.658592 13 H 1.089501 5.938711 2.485513 4.308149 5.389062 14 H 4.453850 3.966225 5.907155 4.958339 2.874373 15 O 4.912043 1.992601 5.542861 3.803181 1.431325 16 O 6.160401 4.458734 7.447558 6.156537 3.639064 17 S 4.839157 3.582602 6.056712 4.906201 2.717735 18 H 4.851222 1.803644 5.380468 3.504319 1.106890 19 H 4.066405 4.993603 5.919524 5.555120 3.905721 11 12 13 14 15 11 C 0.000000 12 H 2.752622 0.000000 13 H 4.673345 2.483123 0.000000 14 H 1.107504 3.469400 5.350660 0.000000 15 O 2.720641 4.904704 5.959349 3.023498 0.000000 16 O 2.643837 5.176526 7.066526 2.803013 2.580514 17 S 1.844869 4.135881 5.763714 2.465234 1.699838 18 H 2.865083 4.961593 5.923992 2.496494 2.078739 19 H 1.103548 2.451473 4.759196 1.749974 3.693438 16 17 18 19 16 O 0.000000 17 S 1.458798 0.000000 18 H 3.650168 3.090223 0.000000 19 H 2.980066 2.438999 3.938923 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3067801 0.7140108 0.5866627 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4287010646 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= 0.000371 -0.000201 -0.000134 Rot= 1.000000 -0.000153 0.000121 -0.000048 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762924515950E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-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=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.82D-03 Max=8.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.47D-05 Max=1.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.88D-08 Max=9.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.32D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-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 0.000436126 0.000176034 0.000762804 2 6 0.000162514 0.000001174 0.000200161 3 6 0.000045321 -0.000119676 -0.000410797 4 6 0.000087911 -0.000156571 -0.000667765 5 6 0.000356970 0.000012310 -0.000209133 6 6 0.000508804 0.000124342 0.000603938 7 1 -0.000001781 -0.000012430 -0.000036625 8 1 0.000030510 0.000021018 0.000119792 9 1 0.000005732 0.000001452 0.000027272 10 6 -0.000013464 -0.000158384 -0.000448520 11 6 0.000060563 -0.000405824 -0.000919030 12 1 0.000036009 0.000000721 -0.000033301 13 1 0.000047420 0.000027664 0.000096594 14 1 0.000027931 -0.000100216 -0.000084629 15 8 -0.000014016 -0.000188775 -0.000616558 16 8 -0.000110353 0.000597129 0.001666726 17 16 -0.001683782 0.000201689 0.000121776 18 1 -0.000001165 -0.000014660 -0.000037112 19 1 0.000018750 -0.000006997 -0.000135594 ------------------------------------------------------------------- Cartesian Forces: Max 0.001683782 RMS 0.000421090 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012108971 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26909 NET REACTION COORDINATE UP TO THIS POINT = 8.60256 # 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 3.150325 0.274844 -0.387378 2 6 0 2.136434 1.194012 -0.100700 3 6 0 0.874346 0.739853 0.293399 4 6 0 0.627002 -0.645148 0.402836 5 6 0 1.651942 -1.560841 0.129009 6 6 0 2.908348 -1.097928 -0.269844 7 1 0 -0.056051 2.728220 0.247614 8 1 0 4.129258 0.629046 -0.706135 9 1 0 2.328371 2.262124 -0.196107 10 6 0 -0.274887 1.679311 0.533271 11 6 0 -0.746491 -1.083450 0.741390 12 1 0 1.469428 -2.629660 0.220831 13 1 0 3.701787 -1.810284 -0.493426 14 1 0 -1.030074 -0.810638 1.776877 15 8 0 -1.360809 1.339623 -0.334956 16 8 0 -3.213614 -0.407234 0.082244 17 16 0 -1.872060 -0.274308 -0.475738 18 1 0 -0.625048 1.657691 1.583116 19 1 0 -0.891385 -2.176446 0.691418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398223 0.000000 3 C 2.420697 1.398013 0.000000 4 C 2.799640 2.431963 1.411164 0.000000 5 C 2.425191 2.806548 2.434106 1.401419 0.000000 6 C 1.398882 2.424346 2.798544 2.421167 1.397115 7 H 4.086944 2.698538 2.195754 3.445325 4.618154 8 H 1.088749 2.158028 3.406729 3.888339 3.410303 9 H 2.159045 1.089406 2.161276 3.421348 3.895936 10 C 3.814735 2.540060 1.503614 2.496703 3.791396 11 C 4.278348 3.769245 2.480372 1.480950 2.520991 12 H 3.410495 3.894707 3.422427 2.163584 1.088171 13 H 2.159425 3.410331 3.888022 3.408097 2.156737 14 H 4.830943 4.191740 2.869066 2.158999 3.235966 15 O 4.635389 3.508103 2.398013 2.904314 4.207685 16 O 6.417593 5.587528 4.251095 3.861310 5.000662 17 S 5.053092 4.285399 3.027019 2.674832 3.799931 18 H 4.477561 3.267417 2.180361 2.874675 4.202149 19 H 4.848509 4.599470 3.432349 2.175696 2.676524 6 7 8 9 10 6 C 0.000000 7 H 4.867734 0.000000 8 H 2.159493 4.778387 0.000000 9 H 3.410537 2.469737 2.484002 0.000000 10 C 4.300121 1.108918 4.694217 2.765613 0.000000 11 C 3.792184 3.905042 5.366647 4.639671 2.810440 12 H 2.158113 5.570877 4.307333 4.984092 4.659129 13 H 1.089488 5.938729 2.485619 4.308036 5.389370 14 H 4.447783 3.976290 5.903960 4.961218 2.883871 15 O 4.916461 1.992481 5.548290 3.805303 1.431234 16 O 6.170854 4.452934 7.457424 6.157642 3.632246 17 S 4.855208 3.582779 6.073298 4.914805 2.717663 18 H 4.848895 1.803706 5.376077 3.500522 1.106912 19 H 4.065119 4.995046 5.918681 5.554766 3.907933 11 12 13 14 15 11 C 0.000000 12 H 2.751735 0.000000 13 H 4.673354 2.482935 0.000000 14 H 1.107735 3.460871 5.342665 0.000000 15 O 2.721615 4.906561 5.964637 3.031970 0.000000 16 O 2.641673 5.185486 7.079739 2.793271 2.580398 17 S 1.844727 4.147099 5.781635 2.463913 1.698815 18 H 2.870035 4.962260 5.921180 2.508832 2.078824 19 H 1.103690 2.449550 4.757642 1.750110 3.692768 16 17 18 19 16 O 0.000000 17 S 1.459034 0.000000 18 H 3.635547 3.086510 0.000000 19 H 2.982272 2.437643 3.945461 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3151363 0.7119820 0.5849121 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3675960908 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= 0.000339 -0.000195 -0.000146 Rot= 1.000000 -0.000166 0.000120 -0.000047 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765077192206E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-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=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.79D-03 Max=8.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.95D-08 Max=9.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.31D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000391509 0.000167938 0.000723321 2 6 0.000149310 0.000008579 0.000235915 3 6 0.000044366 -0.000105088 -0.000350704 4 6 0.000076599 -0.000137754 -0.000612560 5 6 0.000316548 0.000015530 -0.000219456 6 6 0.000444755 0.000120537 0.000531626 7 1 -0.000002492 -0.000011469 -0.000034288 8 1 0.000026005 0.000019302 0.000113023 9 1 0.000005634 0.000001731 0.000032306 10 6 -0.000025038 -0.000147477 -0.000428251 11 6 0.000050952 -0.000378053 -0.000858636 12 1 0.000031998 0.000001432 -0.000035340 13 1 0.000041539 0.000024913 0.000083699 14 1 0.000025462 -0.000094411 -0.000081530 15 8 0.000037414 -0.000208656 -0.000669247 16 8 -0.000046904 0.000572977 0.001602433 17 16 -0.001578847 0.000167520 0.000131831 18 1 -0.000006485 -0.000013681 -0.000036919 19 1 0.000017675 -0.000003872 -0.000127222 ------------------------------------------------------------------- Cartesian Forces: Max 0.001602433 RMS 0.000398294 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012801094 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 = 0.26910 NET REACTION COORDINATE UP TO THIS POINT = 8.87166 # 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 3.156301 0.277320 -0.376341 2 6 0 2.138753 1.194530 -0.096789 3 6 0 0.874565 0.738251 0.288428 4 6 0 0.627897 -0.647074 0.393626 5 6 0 1.656235 -1.560911 0.125624 6 6 0 2.915306 -1.095934 -0.262130 7 1 0 -0.056506 2.726115 0.241390 8 1 0 4.137276 0.633286 -0.686699 9 1 0 2.329749 2.263027 -0.189786 10 6 0 -0.275410 1.677110 0.526685 11 6 0 -0.745409 -1.089108 0.728233 12 1 0 1.474454 -2.630129 0.214280 13 1 0 3.711629 -1.806945 -0.479593 14 1 0 -1.026646 -0.826599 1.767261 15 8 0 -1.359999 1.337190 -0.343031 16 8 0 -3.215082 -0.400695 0.101237 17 16 0 -1.880594 -0.273364 -0.475304 18 1 0 -0.626680 1.655220 1.576163 19 1 0 -0.888452 -2.181999 0.668550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398152 0.000000 3 C 2.420888 1.398125 0.000000 4 C 2.800033 2.432016 1.411041 0.000000 5 C 2.425131 2.806198 2.433857 1.401571 0.000000 6 C 1.398910 2.424170 2.798566 2.421515 1.397074 7 H 4.086602 2.698014 2.195612 3.445285 4.617952 8 H 1.088736 2.158028 3.406931 3.888724 3.410270 9 H 2.158940 1.089410 2.161294 3.421310 3.895588 10 C 3.814644 2.539643 1.503551 2.497099 3.791686 11 C 4.279083 3.770153 2.481327 1.480987 2.520640 12 H 3.410382 3.894365 3.422185 2.163638 1.088178 13 H 2.159446 3.410180 3.888034 3.408404 2.156725 14 H 4.828118 4.192779 2.872335 2.157919 3.229867 15 O 4.639117 3.510307 2.398071 2.903739 4.209073 16 O 6.425131 5.589947 4.249406 3.861953 5.007637 17 S 5.067876 4.295711 3.032747 2.680900 3.811568 18 H 4.474576 3.264754 2.180099 2.876268 4.202293 19 H 4.847688 4.598985 3.432285 2.175061 2.675061 6 7 8 9 10 6 C 0.000000 7 H 4.867572 0.000000 8 H 2.159554 4.777980 0.000000 9 H 3.410385 2.468720 2.483975 0.000000 10 C 4.300311 1.108929 4.694003 2.764685 0.000000 11 C 3.792321 3.907369 5.367429 4.640708 2.813092 12 H 2.157956 5.570810 4.307234 4.983751 4.659607 13 H 1.089475 5.938627 2.485719 4.307929 5.389593 14 H 4.441842 3.986382 5.900787 4.963992 2.893432 15 O 4.919845 1.992425 5.552804 3.807218 1.431184 16 O 6.180376 4.446706 7.466400 6.158349 3.624908 17 S 4.870598 3.582991 6.089456 4.923595 2.717526 18 H 4.847044 1.803756 5.372166 3.496924 1.106921 19 H 4.063776 4.996418 5.917810 5.554441 3.910073 11 12 13 14 15 11 C 0.000000 12 H 2.750761 0.000000 13 H 4.673256 2.482749 0.000000 14 H 1.107964 3.452532 5.334856 0.000000 15 O 2.722545 4.907580 5.968722 3.040796 0.000000 16 O 2.639379 5.193737 7.091842 2.783214 2.580494 17 S 1.844610 4.157670 5.798694 2.462599 1.697763 18 H 2.874791 4.963236 5.918922 2.521095 2.078992 19 H 1.103827 2.447551 4.756011 1.750249 3.691930 16 17 18 19 16 O 0.000000 17 S 1.459270 0.000000 18 H 3.619671 3.082248 0.000000 19 H 2.984644 2.436317 3.951777 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3231602 0.7100842 0.5832900 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3135948841 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= 0.000309 -0.000189 -0.000156 Rot= 1.000000 -0.000177 0.000119 -0.000047 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767109985982E-01 A.U. after 14 cycles NFock= 13 Conv=0.77D-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=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.77D-03 Max=8.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.44D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.87D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=9.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.30D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.79D-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 0.000351419 0.000160305 0.000686585 2 6 0.000135283 0.000014537 0.000263891 3 6 0.000041836 -0.000092971 -0.000299475 4 6 0.000066426 -0.000121877 -0.000563065 5 6 0.000281724 0.000017959 -0.000227913 6 6 0.000389509 0.000117405 0.000467567 7 1 -0.000003202 -0.000010734 -0.000032410 8 1 0.000021933 0.000017729 0.000106873 9 1 0.000005190 0.000001782 0.000036284 10 6 -0.000035634 -0.000138032 -0.000410008 11 6 0.000042867 -0.000353756 -0.000800904 12 1 0.000028644 0.000002147 -0.000037008 13 1 0.000036579 0.000022563 0.000072403 14 1 0.000023407 -0.000088942 -0.000078269 15 8 0.000076456 -0.000226290 -0.000705047 16 8 0.000008809 0.000559053 0.001533692 17 16 -0.001477250 0.000133151 0.000142847 18 1 -0.000010702 -0.000012662 -0.000036892 19 1 0.000016705 -0.000001366 -0.000119152 ------------------------------------------------------------------- Cartesian Forces: Max 0.001533692 RMS 0.000377244 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.013501148 at pt 95 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 = 0.26911 NET REACTION COORDINATE UP TO THIS POINT = 9.14077 # 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 3.161965 0.279847 -0.365261 2 6 0 2.141010 1.195132 -0.092265 3 6 0 0.874754 0.736739 0.283952 4 6 0 0.628716 -0.648909 0.384663 5 6 0 1.660235 -1.560922 0.121920 6 6 0 2.921796 -1.093902 -0.254967 7 1 0 -0.057125 2.724037 0.235129 8 1 0 4.144896 0.637562 -0.667268 9 1 0 2.331174 2.264022 -0.182443 10 6 0 -0.276127 1.674939 0.520023 11 6 0 -0.744383 -1.094709 0.715262 12 1 0 1.479112 -2.630542 0.207084 13 1 0 3.720761 -1.803591 -0.466928 14 1 0 -1.023380 -0.842496 1.757681 15 8 0 -1.358721 1.334438 -0.351925 16 8 0 -3.216038 -0.393924 0.120477 17 16 0 -1.888977 -0.272581 -0.474795 18 1 0 -0.629162 1.652823 1.568900 19 1 0 -0.885540 -2.187406 0.645884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398078 0.000000 3 C 2.421066 1.398237 0.000000 4 C 2.800416 2.432074 1.410921 0.000000 5 C 2.425071 2.805861 2.433614 1.401725 0.000000 6 C 1.398940 2.424000 2.798582 2.421852 1.397029 7 H 4.086205 2.697505 2.195481 3.445214 4.617684 8 H 1.088724 2.158025 3.407122 3.889099 3.410233 9 H 2.158839 1.089412 2.161314 3.421278 3.895252 10 C 3.814510 2.539224 1.503488 2.497465 3.791936 11 C 4.279777 3.771069 2.482304 1.481024 2.520237 12 H 3.410270 3.894034 3.421949 2.163695 1.088185 13 H 2.159469 3.410033 3.888039 3.408701 2.156710 14 H 4.825314 4.193757 2.875548 2.156867 3.223917 15 O 4.642084 3.512114 2.397915 2.902780 4.209718 16 O 6.431861 5.591809 4.247318 3.862246 5.013973 17 S 5.082242 4.305961 3.038525 2.686832 3.822668 18 H 4.471989 3.262331 2.179923 2.877958 4.202766 19 H 4.846859 4.598525 3.432237 2.174437 2.673572 6 7 8 9 10 6 C 0.000000 7 H 4.867322 0.000000 8 H 2.159614 4.777517 0.000000 9 H 3.410241 2.467783 2.483951 0.000000 10 C 4.300442 1.108933 4.693746 2.763783 0.000000 11 C 3.792389 3.909689 5.368165 4.641767 2.815729 12 H 2.157798 5.570666 4.307133 4.983422 4.660039 13 H 1.089463 5.938410 2.485811 4.307825 5.389745 14 H 4.436032 3.996495 5.897629 4.966646 2.903044 15 O 4.922303 1.992428 5.556516 3.808960 1.431169 16 O 6.189018 4.439995 7.474480 6.158572 3.617030 17 S 4.885328 3.583210 6.105164 4.932494 2.717312 18 H 4.845647 1.803794 5.368689 3.493473 1.106918 19 H 4.062400 4.997725 5.916932 5.554150 3.912152 11 12 13 14 15 11 C 0.000000 12 H 2.749720 0.000000 13 H 4.673072 2.482565 0.000000 14 H 1.108192 3.444405 5.327238 0.000000 15 O 2.723426 4.907836 5.971732 3.049908 0.000000 16 O 2.637034 5.201384 7.102914 2.772978 2.580702 17 S 1.844511 4.167608 5.814913 2.461303 1.696696 18 H 2.879393 4.964532 5.917197 2.533311 2.079230 19 H 1.103959 2.445504 4.754332 1.750393 3.690922 16 17 18 19 16 O 0.000000 17 S 1.459509 0.000000 18 H 3.602642 3.077500 0.000000 19 H 2.987282 2.435027 3.957909 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3308576 0.7083132 0.5817935 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2664507810 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= 0.000281 -0.000183 -0.000165 Rot= 1.000000 -0.000187 0.000118 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769033432932E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-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=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.74D-03 Max=8.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.35D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=5.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.40D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.92D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.29D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.57D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000315362 0.000152786 0.000651963 2 6 0.000121045 0.000019022 0.000284671 3 6 0.000038297 -0.000082873 -0.000256126 4 6 0.000057381 -0.000108440 -0.000518639 5 6 0.000251807 0.000019783 -0.000233833 6 6 0.000341936 0.000114569 0.000411463 7 1 -0.000003854 -0.000010159 -0.000030890 8 1 0.000018258 0.000016254 0.000101185 9 1 0.000004511 0.000001632 0.000039268 10 6 -0.000044851 -0.000129680 -0.000393261 11 6 0.000035960 -0.000332243 -0.000746717 12 1 0.000025840 0.000002861 -0.000038205 13 1 0.000032363 0.000020570 0.000062617 14 1 0.000021679 -0.000083839 -0.000075022 15 8 0.000105096 -0.000240934 -0.000725934 16 8 0.000057828 0.000550184 0.001462155 17 16 -0.001380544 0.000101431 0.000153764 18 1 -0.000013926 -0.000011624 -0.000036925 19 1 0.000015809 0.000000700 -0.000111535 ------------------------------------------------------------------- Cartesian Forces: Max 0.001462155 RMS 0.000357644 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 = 0.000000011 at pt 11 Maximum DWI gradient std dev = 0.014222705 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 = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 9.40989 # 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 3.167326 0.282420 -0.354153 2 6 0 2.143181 1.195806 -0.087194 3 6 0 0.874898 0.735302 0.279918 4 6 0 0.629461 -0.650667 0.375933 5 6 0 1.663971 -1.560878 0.117925 6 6 0 2.927860 -1.091834 -0.248316 7 1 0 -0.057904 2.721974 0.228793 8 1 0 4.152128 0.641868 -0.647849 9 1 0 2.332597 2.265094 -0.174188 10 6 0 -0.277029 1.672796 0.513282 11 6 0 -0.743409 -1.100264 0.702491 12 1 0 1.483451 -2.630902 0.199300 13 1 0 3.729255 -1.800222 -0.455342 14 1 0 -1.020249 -0.858327 1.748156 15 8 0 -1.357055 1.331382 -0.361512 16 8 0 -3.216493 -0.386880 0.139874 17 16 0 -1.897190 -0.271961 -0.474207 18 1 0 -0.632389 1.650525 1.561358 19 1 0 -0.882645 -2.192677 0.623443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398003 0.000000 3 C 2.421233 1.398348 0.000000 4 C 2.800792 2.432138 1.410804 0.000000 5 C 2.425012 2.805534 2.433376 1.401879 0.000000 6 C 1.398971 2.423835 2.798591 2.422180 1.396979 7 H 4.085750 2.697001 2.195359 3.445116 4.617355 8 H 1.088712 2.158019 3.407303 3.889467 3.410194 9 H 2.158739 1.089414 2.161333 3.421252 3.894927 10 C 3.814337 2.538800 1.503426 2.497812 3.792154 11 C 4.280439 3.771994 2.483302 1.481064 2.519794 12 H 3.410160 3.893715 3.421719 2.163754 1.088191 13 H 2.159491 3.409889 3.888038 3.408991 2.156691 14 H 4.822529 4.194670 2.878708 2.155843 3.218115 15 O 4.644394 3.513585 2.397573 2.901480 4.209705 16 O 6.437792 5.593081 4.244807 3.862210 5.019729 17 S 5.096182 4.316099 3.044299 2.692605 3.833248 18 H 4.469757 3.260105 2.179825 2.879754 4.203555 19 H 4.846036 4.598092 3.432205 2.173827 2.672073 6 7 8 9 10 6 C 0.000000 7 H 4.866986 0.000000 8 H 2.159671 4.776998 0.000000 9 H 3.410103 2.466907 2.483930 0.000000 10 C 4.300526 1.108930 4.693449 2.762893 0.000000 11 C 3.792403 3.912009 5.368866 4.642845 2.818363 12 H 2.157639 5.570451 4.307031 4.983103 4.660438 13 H 1.089452 5.938086 2.485897 4.307725 5.389841 14 H 4.430348 4.006636 5.894481 4.969179 2.912709 15 O 4.923950 1.992486 5.559542 3.810570 1.431183 16 O 6.196832 4.432783 7.481671 6.158246 3.608621 17 S 4.899421 3.583410 6.120415 4.941432 2.717008 18 H 4.844670 1.803820 5.365593 3.490123 1.106905 19 H 4.061006 4.998975 5.916060 5.553893 3.914178 11 12 13 14 15 11 C 0.000000 12 H 2.748629 0.000000 13 H 4.672819 2.482381 0.000000 14 H 1.108417 3.436494 5.319807 0.000000 15 O 2.724255 4.907410 5.973800 3.059242 0.000000 16 O 2.634691 5.208516 7.113032 2.762665 2.580953 17 S 1.844428 4.176954 5.830336 2.460030 1.695627 18 H 2.883889 4.966145 5.915967 2.545519 2.079524 19 H 1.104084 2.443430 4.752622 1.750544 3.689741 16 17 18 19 16 O 0.000000 17 S 1.459748 0.000000 18 H 3.584581 3.072327 0.000000 19 H 2.990249 2.433781 3.963902 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3382346 0.7066629 0.5804170 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2257786276 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= 0.000256 -0.000178 -0.000174 Rot= 1.000000 -0.000195 0.000117 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770855777124E-01 A.U. after 14 cycles NFock= 13 Conv=0.77D-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=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.71D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.54D-04 Max=2.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.96D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-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 0.000282863 0.000145225 0.000619033 2 6 0.000107020 0.000022081 0.000298805 3 6 0.000034165 -0.000074472 -0.000219771 4 6 0.000049410 -0.000096999 -0.000478710 5 6 0.000226164 0.000021142 -0.000236948 6 6 0.000300947 0.000111708 0.000362839 7 1 -0.000004412 -0.000009690 -0.000029653 8 1 0.000014943 0.000014850 0.000095856 9 1 0.000003687 0.000001314 0.000041343 10 6 -0.000052474 -0.000122092 -0.000377630 11 6 0.000029972 -0.000312969 -0.000696425 12 1 0.000023493 0.000003555 -0.000038900 13 1 0.000028745 0.000018885 0.000054239 14 1 0.000020206 -0.000079105 -0.000071916 15 8 0.000124855 -0.000252089 -0.000733701 16 8 0.000100709 0.000542950 0.001389075 17 16 -0.001289000 0.000073808 0.000163815 18 1 -0.000016260 -0.000010575 -0.000036914 19 1 0.000014967 0.000002475 -0.000104437 ------------------------------------------------------------------- Cartesian Forces: Max 0.001389075 RMS 0.000339171 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 = 0.000000018 at pt 39 Maximum DWI gradient std dev = 0.014973301 at pt 95 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 = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 9.67902 # 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 3.172397 0.285029 -0.343025 2 6 0 2.145248 1.196535 -0.081648 3 6 0 0.874985 0.733926 0.276270 4 6 0 0.630136 -0.652360 0.367418 5 6 0 1.667473 -1.560786 0.113674 6 6 0 2.933540 -1.089735 -0.242124 7 1 0 -0.058832 2.719920 0.222343 8 1 0 4.158988 0.646195 -0.628448 9 1 0 2.333978 2.266226 -0.165135 10 6 0 -0.278100 1.670680 0.506462 11 6 0 -0.742482 -1.105787 0.689915 12 1 0 1.487521 -2.631212 0.190997 13 1 0 3.737183 -1.796838 -0.444723 14 1 0 -1.017229 -0.874105 1.738686 15 8 0 -1.355080 1.328044 -0.371668 16 8 0 -3.216457 -0.379549 0.159360 17 16 0 -1.905225 -0.271491 -0.473537 18 1 0 -0.636253 1.648351 1.553565 19 1 0 -0.879768 -2.197827 0.601221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397926 0.000000 3 C 2.421392 1.398457 0.000000 4 C 2.801164 2.432209 1.410691 0.000000 5 C 2.424954 2.805217 2.433142 1.402032 0.000000 6 C 1.399004 2.423673 2.798593 2.422501 1.396928 7 H 4.085239 2.696494 2.195244 3.444996 4.616967 8 H 1.088701 2.158012 3.407476 3.889833 3.410155 9 H 2.158641 1.089416 2.161353 3.421234 3.894610 10 C 3.814130 2.538366 1.503363 2.498148 3.792349 11 C 4.281076 3.772927 2.484319 1.481107 2.519318 12 H 3.410052 3.893404 3.421495 2.163813 1.088198 13 H 2.159513 3.409746 3.888030 3.409274 2.156670 14 H 4.819759 4.195525 2.881822 2.154845 3.212448 15 O 4.646154 3.514783 2.397079 2.899885 4.209124 16 O 6.442942 5.593747 4.241861 3.861863 5.024956 17 S 5.109696 4.326085 3.050023 2.698208 3.843342 18 H 4.467831 3.258037 2.179793 2.881659 4.204641 19 H 4.845226 4.597687 3.432189 2.173232 2.670573 6 7 8 9 10 6 C 0.000000 7 H 4.866569 0.000000 8 H 2.159728 4.776420 0.000000 9 H 3.409967 2.466074 2.483912 0.000000 10 C 4.300571 1.108921 4.693117 2.762005 0.000000 11 C 3.792373 3.914337 5.369538 4.643941 2.821006 12 H 2.157480 5.570171 4.306928 4.982793 4.660817 13 H 1.089441 5.937660 2.485978 4.307626 5.389892 14 H 4.424781 4.016819 5.891338 4.971600 2.922434 15 O 4.924906 1.992593 5.561996 3.812085 1.431222 16 O 6.203871 4.425072 7.487989 6.157333 3.599702 17 S 4.912914 3.583567 6.135212 4.950350 2.716609 18 H 4.844073 1.803836 5.362820 3.486829 1.106886 19 H 4.059608 5.000171 5.915201 5.553668 3.916162 11 12 13 14 15 11 C 0.000000 12 H 2.747500 0.000000 13 H 4.672511 2.482197 0.000000 14 H 1.108640 3.428781 5.312546 0.000000 15 O 2.725026 4.906392 5.975062 3.068746 0.000000 16 O 2.632387 5.215208 7.122270 2.752356 2.581199 17 S 1.844354 4.185764 5.845023 2.458784 1.694565 18 H 2.888330 4.968065 5.915186 2.557772 2.079863 19 H 1.104203 2.441344 4.750897 1.750703 3.688387 16 17 18 19 16 O 0.000000 17 S 1.459987 0.000000 18 H 3.565619 3.066794 0.000000 19 H 2.993575 2.432579 3.969804 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3452978 0.7051258 0.5791535 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1910970716 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= 0.000232 -0.000172 -0.000182 Rot= 1.000000 -0.000202 0.000116 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772583191459E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-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=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=8.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=6.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.47D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.99D-07 Max=4.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=1.00D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.27D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.72D-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 0.000253546 0.000137475 0.000587443 2 6 0.000093413 0.000023820 0.000306952 3 6 0.000029787 -0.000067403 -0.000189620 4 6 0.000042435 -0.000087269 -0.000442755 5 6 0.000204129 0.000022132 -0.000237223 6 6 0.000265604 0.000108677 0.000321091 7 1 -0.000004852 -0.000009289 -0.000028635 8 1 0.000011937 0.000013495 0.000090812 9 1 0.000002778 0.000000870 0.000042580 10 6 -0.000058392 -0.000115018 -0.000362787 11 6 0.000024733 -0.000295496 -0.000650010 12 1 0.000021525 0.000004214 -0.000039093 13 1 0.000025607 0.000017452 0.000047138 14 1 0.000018946 -0.000074727 -0.000069039 15 8 0.000136984 -0.000259544 -0.000730054 16 8 0.000138164 0.000535217 0.001315125 17 16 -0.001202703 0.000050829 0.000172723 18 1 -0.000017808 -0.000009518 -0.000036783 19 1 0.000014168 0.000004083 -0.000097865 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315125 RMS 0.000321540 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 = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.015780077 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 = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 9.94816 # 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 3.177194 0.287664 -0.331885 2 6 0 2.147197 1.197307 -0.075696 3 6 0 0.875004 0.732597 0.272947 4 6 0 0.630744 -0.654002 0.359094 5 6 0 1.670773 -1.560652 0.109202 6 6 0 2.938879 -1.087610 -0.236335 7 1 0 -0.059895 2.717868 0.215746 8 1 0 4.165496 0.650534 -0.609066 9 1 0 2.335286 2.267400 -0.155399 10 6 0 -0.279324 1.668593 0.499559 11 6 0 -0.741598 -1.111289 0.677516 12 1 0 1.491366 -2.631476 0.182249 13 1 0 3.744618 -1.793441 -0.434950 14 1 0 -1.014301 -0.889854 1.729263 15 8 0 -1.352872 1.324454 -0.382275 16 8 0 -3.215941 -0.371935 0.178879 17 16 0 -1.913083 -0.271155 -0.472787 18 1 0 -0.640643 1.646323 1.545548 19 1 0 -0.876905 -2.202865 0.579184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397848 0.000000 3 C 2.421542 1.398564 0.000000 4 C 2.801535 2.432287 1.410582 0.000000 5 C 2.424898 2.804907 2.432910 1.402184 0.000000 6 C 1.399036 2.423512 2.798589 2.422817 1.396874 7 H 4.084671 2.695978 2.195133 3.444857 4.616524 8 H 1.088690 2.158003 3.407641 3.890196 3.410116 9 H 2.158544 1.089417 2.161371 3.421222 3.894300 10 C 3.813893 2.537918 1.503301 2.498480 3.792529 11 C 4.281692 3.773868 2.485356 1.481157 2.518818 12 H 3.409945 3.893100 3.421274 2.163874 1.088204 13 H 2.159534 3.409603 3.888016 3.409552 2.156647 14 H 4.817002 4.196330 2.884904 2.153871 3.206897 15 O 4.647469 3.515770 2.396464 2.898042 4.208065 16 O 6.447335 5.593798 4.238475 3.861221 5.029700 17 S 5.122797 4.335889 3.055661 2.703637 3.852991 18 H 4.466161 3.256087 2.179816 2.883677 4.205999 19 H 4.844430 4.597307 3.432186 2.172653 2.669080 6 7 8 9 10 6 C 0.000000 7 H 4.866075 0.000000 8 H 2.159782 4.775784 0.000000 9 H 3.409834 2.465271 2.483896 0.000000 10 C 4.300584 1.108908 4.692751 2.761109 0.000000 11 C 3.792308 3.916682 5.370185 4.645052 2.823670 12 H 2.157320 5.569831 4.306825 4.982489 4.661183 13 H 1.089431 5.937140 2.486054 4.307528 5.389907 14 H 4.419312 4.027068 5.888197 4.973925 2.932237 15 O 4.925290 1.992742 5.563990 3.813546 1.431282 16 O 6.210186 4.416885 7.493458 6.155807 3.590308 17 S 4.925855 3.583664 6.149569 4.959198 2.716110 18 H 4.843809 1.803843 5.360311 3.483549 1.106861 19 H 4.058211 5.001320 5.914358 5.553472 3.918116 11 12 13 14 15 11 C 0.000000 12 H 2.746340 0.000000 13 H 4.672157 2.482012 0.000000 14 H 1.108861 3.421238 5.305431 0.000000 15 O 2.725740 4.904871 5.975655 3.078373 0.000000 16 O 2.630144 5.221521 7.130698 2.742107 2.581406 17 S 1.844288 4.194098 5.859042 2.457565 1.693516 18 H 2.892767 4.970273 5.914801 2.570129 2.080233 19 H 1.104316 2.439257 4.749166 1.750873 3.686858 16 17 18 19 16 O 0.000000 17 S 1.460228 0.000000 18 H 3.545886 3.060965 0.000000 19 H 2.997272 2.431421 3.975667 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3520544 0.7036940 0.5779950 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1618703271 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= 0.000212 -0.000168 -0.000190 Rot= 1.000000 -0.000208 0.000114 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774220068267E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=8.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.95D-04 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.58D-06 Max=6.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.00D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=1.01D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.26D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=5.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000227032 0.000129553 0.000556920 2 6 0.000080417 0.000024376 0.000309729 3 6 0.000025405 -0.000061428 -0.000164892 4 6 0.000036345 -0.000078918 -0.000410250 5 6 0.000185197 0.000022819 -0.000234806 6 6 0.000235004 0.000105313 0.000285533 7 1 -0.000005163 -0.000008925 -0.000027776 8 1 0.000009196 0.000012174 0.000085997 9 1 0.000001833 0.000000335 0.000043063 10 6 -0.000062600 -0.000108273 -0.000348436 11 6 0.000020105 -0.000279442 -0.000607221 12 1 0.000019865 0.000004824 -0.000038812 13 1 0.000022857 0.000016219 0.000041178 14 1 0.000017865 -0.000070673 -0.000066443 15 8 0.000142610 -0.000263279 -0.000716647 16 8 0.000170702 0.000525669 0.001240716 17 16 -0.001121402 0.000032493 0.000180399 18 1 -0.000018671 -0.000008457 -0.000036466 19 1 0.000013403 0.000005619 -0.000091786 ------------------------------------------------------------------- Cartesian Forces: Max 0.001240716 RMS 0.000304502 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 = 0.000000020 at pt 41 Maximum DWI gradient std dev = 0.016668954 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 = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 10.21730 # 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 3.181735 0.290313 -0.320733 2 6 0 2.149019 1.198106 -0.069403 3 6 0 0.874949 0.731303 0.269890 4 6 0 0.631289 -0.655603 0.350932 5 6 0 1.673900 -1.560480 0.104547 6 6 0 2.943919 -1.085464 -0.230887 7 1 0 -0.061074 2.715814 0.208967 8 1 0 4.171672 0.654873 -0.589695 9 1 0 2.336494 2.268599 -0.145090 10 6 0 -0.280680 1.666537 0.492568 11 6 0 -0.740753 -1.116785 0.665264 12 1 0 1.495031 -2.631696 0.173129 13 1 0 3.751629 -1.790033 -0.425894 14 1 0 -1.011445 -0.905605 1.719867 15 8 0 -1.350500 1.320641 -0.393226 16 8 0 -3.214959 -0.364051 0.198393 17 16 0 -1.920767 -0.270935 -0.471957 18 1 0 -0.645454 1.644461 1.537331 19 1 0 -0.874058 -2.207802 0.557283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397769 0.000000 3 C 2.421687 1.398670 0.000000 4 C 2.801904 2.432369 1.410477 0.000000 5 C 2.424843 2.804602 2.432680 1.402336 0.000000 6 C 1.399067 2.423352 2.798581 2.423129 1.396820 7 H 4.084048 2.695447 2.195025 3.444702 4.616030 8 H 1.088678 2.157993 3.407802 3.890558 3.410077 9 H 2.158449 1.089418 2.161389 3.421216 3.893996 10 C 3.813629 2.537455 1.503239 2.498816 3.792701 11 C 4.282292 3.774816 2.486411 1.481213 2.518296 12 H 3.409839 3.892802 3.421056 2.163934 1.088210 13 H 2.159554 3.409460 3.887999 3.409826 2.156622 14 H 4.814253 4.197097 2.887973 2.152919 3.201437 15 O 4.648439 3.516605 2.395760 2.895997 4.206618 16 O 6.450998 5.593237 4.234650 3.860297 5.034003 17 S 5.135503 4.345490 3.061184 2.708894 3.862242 18 H 4.464694 3.254213 2.179883 2.885811 4.207602 19 H 4.843650 4.596949 3.432194 2.172089 2.667599 6 7 8 9 10 6 C 0.000000 7 H 4.865508 0.000000 8 H 2.159836 4.775089 0.000000 9 H 3.409702 2.464486 2.483881 0.000000 10 C 4.300574 1.108891 4.692355 2.760197 0.000000 11 C 3.792212 3.919054 5.370811 4.646176 2.826370 12 H 2.157160 5.569435 4.306721 4.982190 4.661544 13 H 1.089422 5.936531 2.486127 4.307430 5.389894 14 H 4.413921 4.037413 5.885056 4.976177 2.942141 15 O 4.925214 1.992929 5.565630 3.814987 1.431359 16 O 6.215826 4.408251 7.498107 6.153654 3.580477 17 S 4.938294 3.583683 6.163505 4.967932 2.715509 18 H 4.843829 1.803843 5.358006 3.480245 1.106832 19 H 4.056822 5.002426 5.913532 5.553300 3.920049 11 12 13 14 15 11 C 0.000000 12 H 2.745156 0.000000 13 H 4.671764 2.481826 0.000000 14 H 1.109080 3.413827 5.298432 0.000000 15 O 2.726396 4.902935 5.975707 3.088089 0.000000 16 O 2.627979 5.227509 7.138382 2.731965 2.581551 17 S 1.844226 4.202024 5.872466 2.456373 1.692488 18 H 2.897250 4.972750 5.914755 2.582655 2.080625 19 H 1.104423 2.437179 4.747435 1.751055 3.685156 16 17 18 19 16 O 0.000000 17 S 1.460470 0.000000 18 H 3.525511 3.054898 0.000000 19 H 3.001339 2.430307 3.981543 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3585118 0.7023592 0.5769328 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1375392047 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= 0.000194 -0.000164 -0.000198 Rot= 1.000000 -0.000213 0.000113 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775769354140E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.62D-03 Max=7.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.86D-04 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.55D-06 Max=6.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.51D-06 Max=1.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.01D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.97D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.25D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.53D-09 Max=5.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000203003 0.000121440 0.000527202 2 6 0.000068116 0.000023918 0.000307789 3 6 0.000021234 -0.000056299 -0.000144833 4 6 0.000031054 -0.000071712 -0.000380690 5 6 0.000168854 0.000023256 -0.000229914 6 6 0.000208381 0.000101566 0.000255425 7 1 -0.000005343 -0.000008577 -0.000027023 8 1 0.000006677 0.000010879 0.000081362 9 1 0.000000884 -0.000000254 0.000042877 10 6 -0.000065158 -0.000101726 -0.000334317 11 6 0.000015971 -0.000264479 -0.000567686 12 1 0.000018459 0.000005373 -0.000038097 13 1 0.000020420 0.000015135 0.000036215 14 1 0.000016936 -0.000066897 -0.000064154 15 8 0.000142785 -0.000263428 -0.000695055 16 8 0.000198726 0.000513557 0.001166105 17 16 -0.001044713 0.000018489 0.000186855 18 1 -0.000018952 -0.000007400 -0.000035920 19 1 0.000012667 0.000007159 -0.000086141 ------------------------------------------------------------------- Cartesian Forces: Max 0.001166105 RMS 0.000287861 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 = 0.000000018 at pt 43 Maximum DWI gradient std dev = 0.017666601 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 = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 10.48645 # 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 3.186037 0.292966 -0.309567 2 6 0 2.150707 1.198919 -0.062834 3 6 0 0.874816 0.730033 0.267040 4 6 0 0.631776 -0.657171 0.342905 5 6 0 1.676881 -1.560277 0.099744 6 6 0 2.948699 -1.083302 -0.225716 7 1 0 -0.062349 2.713755 0.201979 8 1 0 4.177538 0.659201 -0.570326 9 1 0 2.337584 2.269807 -0.134312 10 6 0 -0.282151 1.664513 0.485483 11 6 0 -0.739942 -1.122284 0.653126 12 1 0 1.498554 -2.631875 0.163709 13 1 0 3.758277 -1.786616 -0.417427 14 1 0 -1.008647 -0.921398 1.710473 15 8 0 -1.348028 1.316639 -0.404424 16 8 0 -3.213520 -0.355921 0.217873 17 16 0 -1.928286 -0.270807 -0.471049 18 1 0 -0.650585 1.642780 1.528937 19 1 0 -0.871223 -2.212647 0.535455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397689 0.000000 3 C 2.421828 1.398775 0.000000 4 C 2.802272 2.432457 1.410376 0.000000 5 C 2.424789 2.804301 2.432451 1.402487 0.000000 6 C 1.399098 2.423191 2.798569 2.423437 1.396765 7 H 4.083370 2.694898 2.194917 3.444534 4.615487 8 H 1.088667 2.157982 3.407958 3.890919 3.410039 9 H 2.158353 1.089419 2.161406 3.421216 3.893694 10 C 3.813341 2.536972 1.503177 2.499161 3.792870 11 C 4.282876 3.775769 2.487485 1.481276 2.517757 12 H 3.409734 3.892507 3.420841 2.163994 1.088216 13 H 2.159573 3.409316 3.887978 3.410097 2.156596 14 H 4.811509 4.197842 2.891047 2.151986 3.196040 15 O 4.649156 3.517342 2.394996 2.893796 4.204866 16 O 6.453958 5.592071 4.230390 3.859105 5.037901 17 S 5.147837 4.354873 3.066567 2.713986 3.871145 18 H 4.463380 3.252381 2.179985 2.888061 4.209425 19 H 4.842884 4.596607 3.432210 2.171540 2.666132 6 7 8 9 10 6 C 0.000000 7 H 4.864872 0.000000 8 H 2.159889 4.774337 0.000000 9 H 3.409569 2.463708 2.483867 0.000000 10 C 4.300544 1.108872 4.691930 2.759263 0.000000 11 C 3.792091 3.921462 5.371418 4.647311 2.829119 12 H 2.157000 5.568989 4.306617 4.981895 4.661909 13 H 1.089413 5.935840 2.486198 4.307331 5.389860 14 H 4.408586 4.047884 5.881909 4.978381 2.952173 15 O 4.924786 1.993146 5.567013 3.816441 1.431449 16 O 6.220836 4.399209 7.501964 6.150872 3.570251 17 S 4.950285 3.583615 6.177043 4.976521 2.714807 18 H 4.844087 1.803836 5.355847 3.476882 1.106802 19 H 4.055442 5.003491 5.912720 5.553145 3.921973 11 12 13 14 15 11 C 0.000000 12 H 2.743949 0.000000 13 H 4.671337 2.481639 0.000000 14 H 1.109297 3.406503 5.291514 0.000000 15 O 2.726999 4.900670 5.975342 3.097866 0.000000 16 O 2.625899 5.233215 7.145380 2.721963 2.581621 17 S 1.844165 4.209607 5.885368 2.455207 1.691485 18 H 2.901829 4.975472 5.914994 2.595413 2.081029 19 H 1.104524 2.435116 4.745709 1.751250 3.683283 16 17 18 19 16 O 0.000000 17 S 1.460713 0.000000 18 H 3.504615 3.048652 0.000000 19 H 3.005769 2.429234 3.987481 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3646769 0.7011132 0.5759584 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1175473814 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= 0.000179 -0.000161 -0.000205 Rot= 1.000000 -0.000217 0.000112 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777232893885E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.59D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.78D-04 Max=9.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.45D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.55D-06 Max=6.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.52D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=4.01D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.94D-08 Max=1.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.24D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.52D-09 Max=5.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000181156 0.000113189 0.000498071 2 6 0.000056581 0.000022616 0.000301752 3 6 0.000017421 -0.000051827 -0.000128707 4 6 0.000026460 -0.000065416 -0.000353592 5 6 0.000154680 0.000023478 -0.000222820 6 6 0.000185044 0.000097388 0.000230023 7 1 -0.000005399 -0.000008231 -0.000026321 8 1 0.000004347 0.000009603 0.000076863 9 1 -0.000000042 -0.000000867 0.000042107 10 6 -0.000066178 -0.000095289 -0.000320184 11 6 0.000012236 -0.000250317 -0.000530956 12 1 0.000017255 0.000005853 -0.000036998 13 1 0.000018235 0.000014155 0.000032107 14 1 0.000016136 -0.000063352 -0.000062177 15 8 0.000138508 -0.000260223 -0.000666780 16 8 0.000222548 0.000498498 0.001091460 17 16 -0.000972193 0.000008345 0.000192143 18 1 -0.000018750 -0.000006360 -0.000035127 19 1 0.000011954 0.000008757 -0.000080864 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091460 RMS 0.000271475 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 = 0.000000021 at pt 45 Maximum DWI gradient std dev = 0.018803424 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 = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 10.75561 # 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 3.190119 0.295615 -0.298385 2 6 0 2.152259 1.199734 -0.056044 3 6 0 0.874601 0.728779 0.264345 4 6 0 0.632211 -0.658716 0.334984 5 6 0 1.679740 -1.560047 0.094827 6 6 0 2.953255 -1.081131 -0.220762 7 1 0 -0.063702 2.711688 0.194756 8 1 0 4.183115 0.663508 -0.550945 9 1 0 2.338538 2.271009 -0.123160 10 6 0 -0.283716 1.662523 0.478300 11 6 0 -0.739162 -1.127799 0.641063 12 1 0 1.501969 -2.632016 0.154054 13 1 0 3.764621 -1.783195 -0.409424 14 1 0 -1.005889 -0.937271 1.701050 15 8 0 -1.345512 1.312478 -0.415786 16 8 0 -3.211635 -0.347570 0.237299 17 16 0 -1.935651 -0.270752 -0.470062 18 1 0 -0.655945 1.641295 1.520384 19 1 0 -0.868400 -2.217406 0.513634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397610 0.000000 3 C 2.421966 1.398878 0.000000 4 C 2.802641 2.432547 1.410278 0.000000 5 C 2.424735 2.804002 2.432223 1.402637 0.000000 6 C 1.399128 2.423029 2.798555 2.423744 1.396710 7 H 4.082640 2.694326 2.194809 3.444356 4.614900 8 H 1.088657 2.157971 3.408112 3.891281 3.410001 9 H 2.158258 1.089420 2.161423 3.421219 3.893395 10 C 3.813031 2.536469 1.503115 2.499523 3.793043 11 C 4.283446 3.776729 2.488579 1.481345 2.517200 12 H 3.409629 3.892213 3.420628 2.164053 1.088222 13 H 2.159591 3.409172 3.887955 3.410365 2.156570 14 H 4.808766 4.198580 2.894147 2.151070 3.190675 15 O 4.649704 3.518030 2.394198 2.891479 4.202890 16 O 6.456245 5.590309 4.225704 3.857655 5.041423 17 S 5.159822 4.364029 3.071796 2.718920 3.879746 18 H 4.462172 3.250556 2.180112 2.890427 4.211440 19 H 4.842130 4.596276 3.432229 2.171005 2.664683 6 7 8 9 10 6 C 0.000000 7 H 4.864172 0.000000 8 H 2.159940 4.773528 0.000000 9 H 3.409435 2.462931 2.483852 0.000000 10 C 4.300502 1.108851 4.691477 2.758301 0.000000 11 C 3.791947 3.923913 5.372008 4.648459 2.831929 12 H 2.156841 5.568497 4.306512 4.981601 4.662282 13 H 1.089404 5.935071 2.486267 4.307230 5.389811 14 H 4.403281 4.058515 5.878753 4.980562 2.962361 15 O 4.924105 1.993386 5.568227 3.817937 1.431549 16 O 6.225255 4.389801 7.505060 6.147463 3.559672 17 S 4.961881 3.583452 6.190208 4.984936 2.714007 18 H 4.844535 1.803825 5.353781 3.473429 1.106772 19 H 4.054073 5.004517 5.911920 5.553002 3.923895 11 12 13 14 15 11 C 0.000000 12 H 2.742720 0.000000 13 H 4.670881 2.481451 0.000000 14 H 1.109513 3.399222 5.284643 0.000000 15 O 2.727552 4.898153 5.974672 3.107686 0.000000 16 O 2.623910 5.238672 7.151742 2.712127 2.581607 17 S 1.844102 4.216908 5.897818 2.454065 1.690512 18 H 2.906546 4.978417 5.915462 2.608468 2.081436 19 H 1.104619 2.433074 4.743992 1.751458 3.681242 16 17 18 19 16 O 0.000000 17 S 1.460957 0.000000 18 H 3.483309 3.042277 0.000000 19 H 3.010548 2.428197 3.993526 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3705556 0.6999485 0.5750636 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1013596461 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= 0.000166 -0.000159 -0.000213 Rot= 1.000000 -0.000220 0.000112 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778611748594E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.55D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.70D-04 Max=9.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.43D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=6.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.01D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.90D-08 Max=1.05D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.22D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-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 0.000161227 0.000104832 0.000469342 2 6 0.000045842 0.000020648 0.000292229 3 6 0.000014085 -0.000047838 -0.000115815 4 6 0.000022480 -0.000059850 -0.000328512 5 6 0.000142280 0.000023522 -0.000213801 6 6 0.000164416 0.000092783 0.000208578 7 1 -0.000005340 -0.000007880 -0.000025624 8 1 0.000002177 0.000008346 0.000072460 9 1 -0.000000926 -0.000001483 0.000040833 10 6 -0.000065827 -0.000088910 -0.000305845 11 6 0.000008812 -0.000236719 -0.000496578 12 1 0.000016211 0.000006263 -0.000035566 13 1 0.000016251 0.000013247 0.000028720 14 1 0.000015444 -0.000059986 -0.000060503 15 8 0.000130729 -0.000253971 -0.000633202 16 8 0.000242437 0.000480378 0.001016914 17 16 -0.000903404 0.000001514 0.000196332 18 1 -0.000018156 -0.000005349 -0.000034084 19 1 0.000011263 0.000010453 -0.000075879 ------------------------------------------------------------------- Cartesian Forces: Max 0.001016914 RMS 0.000255250 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 = 0.000000023 at pt 17 Maximum DWI gradient std dev = 0.020113410 at pt 95 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 11.02477 # 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 3.193996 0.298249 -0.287180 2 6 0 2.153673 1.200539 -0.049086 3 6 0 0.874303 0.727532 0.261754 4 6 0 0.632596 -0.660244 0.327141 5 6 0 1.682501 -1.559795 0.089828 6 6 0 2.957619 -1.078956 -0.215968 7 1 0 -0.065112 2.709614 0.187280 8 1 0 4.188421 0.667785 -0.531540 9 1 0 2.339346 2.272192 -0.111723 10 6 0 -0.285359 1.660572 0.471014 11 6 0 -0.738409 -1.133338 0.629036 12 1 0 1.505307 -2.632121 0.144226 13 1 0 3.770711 -1.779772 -0.401767 14 1 0 -1.003159 -0.953267 1.691569 15 8 0 -1.343004 1.308193 -0.427236 16 8 0 -3.209313 -0.339029 0.256658 17 16 0 -1.942872 -0.270750 -0.468999 18 1 0 -0.661454 1.640016 1.511692 19 1 0 -0.865587 -2.222082 0.491748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397529 0.000000 3 C 2.422104 1.398980 0.000000 4 C 2.803011 2.432640 1.410184 0.000000 5 C 2.424681 2.803702 2.431997 1.402787 0.000000 6 C 1.399157 2.422866 2.798540 2.424051 1.396655 7 H 4.081859 2.693730 2.194697 3.444169 4.614271 8 H 1.088646 2.157959 3.408264 3.891643 3.409963 9 H 2.158161 1.089421 2.161438 3.421225 3.893096 10 C 3.812701 2.535944 1.503053 2.499905 3.793223 11 C 4.284005 3.777693 2.489693 1.481422 2.516628 12 H 3.409523 3.891919 3.420416 2.164113 1.088228 13 H 2.159608 3.409026 3.887932 3.410633 2.156543 14 H 4.806021 4.199327 2.897294 2.150167 3.185313 15 O 4.650157 3.518712 2.393391 2.889086 4.200760 16 O 6.457882 5.587966 4.220604 3.855958 5.044596 17 S 5.171482 4.372950 3.076855 2.723706 3.888091 18 H 4.461028 3.248708 2.180257 2.892909 4.213622 19 H 4.841385 4.595951 3.432249 2.170480 2.663253 6 7 8 9 10 6 C 0.000000 7 H 4.863412 0.000000 8 H 2.159992 4.772663 0.000000 9 H 3.409299 2.462146 2.483836 0.000000 10 C 4.300450 1.108829 4.690996 2.757307 0.000000 11 C 3.791782 3.926417 5.372582 4.649617 2.834812 12 H 2.156681 5.567962 4.306407 4.981307 4.662670 13 H 1.089396 5.934232 2.486335 4.307128 5.389752 14 H 4.397983 4.069338 5.875587 4.982749 2.972733 15 O 4.923258 1.993644 5.569350 3.819495 1.431655 16 O 6.229119 4.380072 7.507423 6.143436 3.548783 17 S 4.973131 3.583190 6.203024 4.993155 2.713112 18 H 4.845132 1.803810 5.351758 3.469859 1.106743 19 H 4.052716 5.005505 5.911129 5.552862 3.925824 11 12 13 14 15 11 C 0.000000 12 H 2.741469 0.000000 13 H 4.670396 2.481262 0.000000 14 H 1.109727 3.391935 5.277784 0.000000 15 O 2.728061 4.895459 5.973798 3.117536 0.000000 16 O 2.622014 5.243907 7.157514 2.702476 2.581504 17 S 1.844036 4.223986 5.909881 2.452946 1.689570 18 H 2.911442 4.981563 5.916111 2.621876 2.081840 19 H 1.104711 2.431058 4.742285 1.751681 3.679035 16 17 18 19 16 O 0.000000 17 S 1.461203 0.000000 18 H 3.461692 3.035819 0.000000 19 H 3.015661 2.427194 3.999719 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3761520 0.6988582 0.5742406 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0884759161 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= 0.000156 -0.000157 -0.000221 Rot= 1.000000 -0.000222 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779906471410E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.62D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.53D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.00D-07 Max=4.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.86D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.21D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.49D-09 Max=5.56D-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 0.000142978 0.000096446 0.000440840 2 6 0.000035945 0.000018172 0.000279785 3 6 0.000011267 -0.000044207 -0.000105507 4 6 0.000019027 -0.000054835 -0.000305037 5 6 0.000131346 0.000023409 -0.000203152 6 6 0.000145967 0.000087754 0.000190416 7 1 -0.000005182 -0.000007522 -0.000024891 8 1 0.000000144 0.000007108 0.000068124 9 1 -0.000001753 -0.000002079 0.000039148 10 6 -0.000064272 -0.000082563 -0.000291139 11 6 0.000005649 -0.000223485 -0.000464093 12 1 0.000015289 0.000006600 -0.000033853 13 1 0.000014428 0.000012382 0.000025920 14 1 0.000014842 -0.000056752 -0.000059119 15 8 0.000120317 -0.000245028 -0.000595588 16 8 0.000258581 0.000459267 0.000942614 17 16 -0.000837908 -0.000002564 0.000199452 18 1 -0.000017255 -0.000004381 -0.000032805 19 1 0.000010588 0.000012277 -0.000071115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000942614 RMS 0.000239132 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 = 0.000000027 at pt 15 Maximum DWI gradient std dev = 0.021633007 at pt 95 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 11.29393 # 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 3.197682 0.300861 -0.275949 2 6 0 2.154947 1.201327 -0.042006 3 6 0 0.873921 0.726286 0.259224 4 6 0 0.632936 -0.661760 0.319351 5 6 0 1.685182 -1.559525 0.084775 6 6 0 2.961819 -1.076783 -0.211279 7 1 0 -0.066562 2.707531 0.179534 8 1 0 4.193473 0.672022 -0.512099 9 1 0 2.340000 2.273345 -0.100077 10 6 0 -0.287063 1.658661 0.463621 11 6 0 -0.737681 -1.138909 0.617007 12 1 0 1.508593 -2.632194 0.134282 13 1 0 3.776589 -1.776353 -0.394351 14 1 0 -1.000445 -0.969425 1.681994 15 8 0 -1.340545 1.303812 -0.438715 16 8 0 -3.206563 -0.330328 0.275942 17 16 0 -1.949961 -0.270782 -0.467860 18 1 0 -0.667040 1.638952 1.502877 19 1 0 -0.862784 -2.226676 0.469729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397449 0.000000 3 C 2.422242 1.399082 0.000000 4 C 2.803380 2.432732 1.410092 0.000000 5 C 2.424626 2.803400 2.431770 1.402936 0.000000 6 C 1.399184 2.422701 2.798526 2.424357 1.396599 7 H 4.081030 2.693108 2.194582 3.443975 4.613605 8 H 1.088635 2.157948 3.408417 3.892005 3.409924 9 H 2.158064 1.089422 2.161453 3.421232 3.892795 10 C 3.812352 2.535395 1.502992 2.500313 3.793414 11 C 4.284552 3.778664 2.490828 1.481507 2.516039 12 H 3.409417 3.891623 3.420205 2.164171 1.088234 13 H 2.159624 3.408878 3.887910 3.410901 2.156516 14 H 4.803273 4.200100 2.900510 2.149276 3.179924 15 O 4.650581 3.519424 2.392596 2.886652 4.198543 16 O 6.458895 5.585055 4.215099 3.854021 5.047438 17 S 5.182840 4.381635 3.081738 2.728355 3.896220 18 H 4.459908 3.246812 2.180411 2.895504 4.215947 19 H 4.840647 4.595626 3.432265 2.169967 2.661843 6 7 8 9 10 6 C 0.000000 7 H 4.862597 0.000000 8 H 2.160042 4.771744 0.000000 9 H 3.409161 2.461349 2.483819 0.000000 10 C 4.300392 1.108808 4.690489 2.756275 0.000000 11 C 3.791598 3.928980 5.373140 4.650786 2.837778 12 H 2.156521 5.567389 4.306301 4.981011 4.663076 13 H 1.089388 5.933327 2.486403 4.307023 5.389686 14 H 4.392669 4.080383 5.872408 4.984968 2.983317 15 O 4.922326 1.993914 5.570448 3.821136 1.431765 16 O 6.232456 4.370068 7.509077 6.138800 3.537623 17 S 4.984080 3.582828 6.215514 5.001161 2.712128 18 H 4.845839 1.803793 5.349734 3.466151 1.106717 19 H 4.051372 5.006454 5.910344 5.552720 3.927765 11 12 13 14 15 11 C 0.000000 12 H 2.740195 0.000000 13 H 4.669884 2.481073 0.000000 14 H 1.109940 3.384595 5.270901 0.000000 15 O 2.728530 4.892653 5.972809 3.127407 0.000000 16 O 2.620211 5.248938 7.162730 2.693025 2.581312 17 S 1.843964 4.230891 5.921616 2.451847 1.688663 18 H 2.916551 4.984889 5.916893 2.635692 2.082236 19 H 1.104798 2.429073 4.740591 1.751919 3.676666 16 17 18 19 16 O 0.000000 17 S 1.461450 0.000000 18 H 3.439856 3.029319 0.000000 19 H 3.021091 2.426222 4.006095 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3814686 0.6978359 0.5734826 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0784383976 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= 0.000147 -0.000156 -0.000228 Rot= 1.000000 -0.000224 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.781117330976E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.49D-03 Max=7.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=9.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=7.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.55D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.99D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.81D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.19D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.47D-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 0.000126212 0.000088073 0.000412440 2 6 0.000026868 0.000015345 0.000264987 3 6 0.000009033 -0.000040807 -0.000097193 4 6 0.000016029 -0.000050257 -0.000282818 5 6 0.000121557 0.000023168 -0.000191165 6 6 0.000129302 0.000082351 0.000174869 7 1 -0.000004942 -0.000007155 -0.000024090 8 1 -0.000001763 0.000005892 0.000063829 9 1 -0.000002508 -0.000002643 0.000037116 10 6 -0.000061707 -0.000076245 -0.000275950 11 6 0.000002701 -0.000210469 -0.000433063 12 1 0.000014461 0.000006865 -0.000031904 13 1 0.000012731 0.000011543 0.000023599 14 1 0.000014311 -0.000053604 -0.000058003 15 8 0.000108081 -0.000233785 -0.000555058 16 8 0.000271135 0.000435370 0.000868716 17 16 -0.000775305 -0.000004423 0.000201503 18 1 -0.000016126 -0.000003465 -0.000031312 19 1 0.000009930 0.000014245 -0.000066503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000868716 RMS 0.000223099 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 = 0.000000028 at pt 15 Maximum DWI gradient std dev = 0.023408060 at pt 95 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 11.56309 # 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 3.201189 0.303444 -0.264687 2 6 0 2.156083 1.202088 -0.034847 3 6 0 0.873457 0.725037 0.256716 4 6 0 0.633235 -0.663267 0.311593 5 6 0 1.687799 -1.559240 0.079696 6 6 0 2.965877 -1.074616 -0.206648 7 1 0 -0.068032 2.705441 0.171509 8 1 0 4.198284 0.676210 -0.492613 9 1 0 2.340493 2.274459 -0.088295 10 6 0 -0.288813 1.656794 0.456120 11 6 0 -0.736975 -1.144519 0.604940 12 1 0 1.511849 -2.632236 0.124276 13 1 0 3.782292 -1.772943 -0.387076 14 1 0 -0.997738 -0.985782 1.672293 15 8 0 -1.338173 1.299364 -0.450169 16 8 0 -3.203390 -0.321501 0.295147 17 16 0 -1.956929 -0.270830 -0.466645 18 1 0 -0.672640 1.638111 1.493954 19 1 0 -0.859988 -2.231187 0.447509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397368 0.000000 3 C 2.422383 1.399184 0.000000 4 C 2.803750 2.432825 1.410002 0.000000 5 C 2.424570 2.803095 2.431545 1.403086 0.000000 6 C 1.399210 2.422533 2.798513 2.424665 1.396544 7 H 4.080155 2.692460 2.194462 3.443776 4.612904 8 H 1.088625 2.157936 3.408571 3.892367 3.409884 9 H 2.157965 1.089424 2.161467 3.421239 3.892490 10 C 3.811986 2.534821 1.502932 2.500749 3.793622 11 C 4.285088 3.779639 2.491985 1.481598 2.515433 12 H 3.409308 3.891324 3.419995 2.164229 1.088240 13 H 2.159639 3.408729 3.887890 3.411170 2.156489 14 H 4.800520 4.200916 2.903814 2.148394 3.174481 15 O 4.651029 3.520196 2.391829 2.884208 4.196294 16 O 6.459304 5.581592 4.209205 3.851853 5.049966 17 S 5.193916 4.390080 3.086436 2.732876 3.904169 18 H 4.458779 3.244845 2.180569 2.898211 4.218394 19 H 4.839911 4.595294 3.432272 2.169461 2.660455 6 7 8 9 10 6 C 0.000000 7 H 4.861732 0.000000 8 H 2.160092 4.770775 0.000000 9 H 3.409020 2.460536 2.483800 0.000000 10 C 4.300333 1.108787 4.689955 2.755204 0.000000 11 C 3.791394 3.931608 5.373682 4.651967 2.840836 12 H 2.156360 5.566782 4.306194 4.980713 4.663505 13 H 1.089380 5.932364 2.486471 4.306916 5.389617 14 H 4.387318 4.091679 5.869215 4.987247 2.994138 15 O 4.921375 1.994190 5.571578 3.822872 1.431877 16 O 6.235290 4.359833 7.510046 6.133570 3.526234 17 S 4.994766 3.582368 6.227698 5.008940 2.711059 18 H 4.846622 1.803776 5.347673 3.462286 1.106694 19 H 4.050039 5.007362 5.909561 5.552568 3.929721 11 12 13 14 15 11 C 0.000000 12 H 2.738895 0.000000 13 H 4.669345 2.480883 0.000000 14 H 1.110152 3.377158 5.263964 0.000000 15 O 2.728967 4.889795 5.971785 3.137298 0.000000 16 O 2.618499 5.253777 7.167417 2.683785 2.581034 17 S 1.843886 4.237670 5.933072 2.450767 1.687791 18 H 2.921902 4.988374 5.917768 2.649964 2.082618 19 H 1.104882 2.427124 4.738912 1.752172 3.674137 16 17 18 19 16 O 0.000000 17 S 1.461697 0.000000 18 H 3.417882 3.022813 0.000000 19 H 3.026822 2.425275 4.012681 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3865056 0.6968765 0.5727831 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0708354238 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= 0.000140 -0.000156 -0.000236 Rot= 1.000000 -0.000225 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.782244484562E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=7.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=9.31D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.86D-06 Max=7.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.97D-07 Max=4.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.76D-08 Max=1.07D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.18D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.45D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000110757 0.000079792 0.000384069 2 6 0.000018636 0.000012298 0.000248328 3 6 0.000007378 -0.000037561 -0.000090346 4 6 0.000013416 -0.000046007 -0.000261543 5 6 0.000112686 0.000022820 -0.000178113 6 6 0.000114062 0.000076616 0.000161352 7 1 -0.000004637 -0.000006782 -0.000023197 8 1 -0.000003555 0.000004703 0.000059552 9 1 -0.000003187 -0.000003161 0.000034814 10 6 -0.000058319 -0.000069970 -0.000260211 11 6 -0.000000078 -0.000197548 -0.000403121 12 1 0.000013697 0.000007060 -0.000029773 13 1 0.000011129 0.000010718 0.000021650 14 1 0.000013838 -0.000050500 -0.000057132 15 8 0.000094719 -0.000220648 -0.000512610 16 8 0.000280284 0.000408998 0.000795344 17 16 -0.000715277 -0.000004584 0.000202556 18 1 -0.000014835 -0.000002613 -0.000029638 19 1 0.000009286 0.000016370 -0.000061981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000795344 RMS 0.000207157 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 = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.025502430 at pt 95 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 11.83225 # 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 3.204529 0.305989 -0.253392 2 6 0 2.157081 1.202817 -0.027644 3 6 0 0.872911 0.723780 0.254196 4 6 0 0.633497 -0.664769 0.303847 5 6 0 1.690367 -1.558945 0.074617 6 6 0 2.969812 -1.072463 -0.202032 7 1 0 -0.069507 2.703346 0.163198 8 1 0 4.202868 0.680342 -0.473075 9 1 0 2.340821 2.275527 -0.076440 10 6 0 -0.290595 1.654974 0.448509 11 6 0 -0.736289 -1.150172 0.592800 12 1 0 1.515090 -2.632252 0.114255 13 1 0 3.787848 -1.769547 -0.379857 14 1 0 -0.995032 -1.002375 1.662434 15 8 0 -1.335920 1.294878 -0.461555 16 8 0 -3.199802 -0.312581 0.314268 17 16 0 -1.963786 -0.270878 -0.465353 18 1 0 -0.678203 1.637496 1.484939 19 1 0 -0.857199 -2.235610 0.425024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397286 0.000000 3 C 2.422526 1.399286 0.000000 4 C 2.804120 2.432915 1.409913 0.000000 5 C 2.424511 2.802786 2.431319 1.403235 0.000000 6 C 1.399236 2.422363 2.798504 2.424973 1.396488 7 H 4.079237 2.691784 2.194337 3.443574 4.612172 8 H 1.088614 2.157923 3.408727 3.892729 3.409843 9 H 2.157865 1.089425 2.161480 3.421245 3.892182 10 C 3.811603 2.534223 1.502873 2.501216 3.793847 11 C 4.285614 3.780621 2.493165 1.481696 2.514809 12 H 3.409197 3.891021 3.419785 2.164287 1.088247 13 H 2.159655 3.408578 3.887874 3.411439 2.156462 14 H 4.797762 4.201792 2.907225 2.147520 3.168959 15 O 4.651548 3.521052 2.391106 2.881781 4.194066 16 O 6.459127 5.577592 4.202933 3.849458 5.052188 17 S 5.204727 4.398285 3.090947 2.737280 3.911971 18 H 4.457613 3.242790 2.180725 2.901028 4.220944 19 H 4.839174 4.594951 3.432267 2.168963 2.659089 6 7 8 9 10 6 C 0.000000 7 H 4.860822 0.000000 8 H 2.160142 4.769757 0.000000 9 H 3.408876 2.459703 2.483778 0.000000 10 C 4.300276 1.108768 4.689396 2.754090 0.000000 11 C 3.791171 3.934305 5.374210 4.653160 2.843994 12 H 2.156199 5.566143 4.306086 4.980410 4.663961 13 H 1.089372 5.931347 2.486541 4.306806 5.389549 14 H 4.381910 4.103252 5.866012 4.989613 3.005220 15 O 4.920466 1.994467 5.572787 3.824710 1.431988 16 O 6.237638 4.349412 7.510348 6.127761 3.514651 17 S 5.005224 3.581813 6.239591 5.016481 2.709911 18 H 4.847449 1.803759 5.345542 3.458250 1.106676 19 H 4.048719 5.008223 5.908776 5.552401 3.931696 11 12 13 14 15 11 C 0.000000 12 H 2.737567 0.000000 13 H 4.668780 2.480692 0.000000 14 H 1.110364 3.369580 5.256943 0.000000 15 O 2.729375 4.886938 5.970793 3.147206 0.000000 16 O 2.616875 5.258431 7.171598 2.674767 2.580675 17 S 1.843799 4.244363 5.944293 2.449704 1.686957 18 H 2.927520 4.991999 5.918701 2.664734 2.082982 19 H 1.104964 2.425213 4.737248 1.752441 3.671449 16 17 18 19 16 O 0.000000 17 S 1.461945 0.000000 18 H 3.395840 3.016332 0.000000 19 H 3.032836 2.424351 4.019504 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3912617 0.6959754 0.5721370 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0653037576 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= 0.000134 -0.000156 -0.000244 Rot= 1.000000 -0.000226 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783288106401E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.42D-03 Max=7.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.37D-04 Max=9.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.92D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.58D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.96D-07 Max=4.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.71D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.16D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.43D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000096482 0.000071637 0.000355664 2 6 0.000011228 0.000009155 0.000230313 3 6 0.000006305 -0.000034380 -0.000084528 4 6 0.000011132 -0.000042044 -0.000240951 5 6 0.000104478 0.000022395 -0.000164266 6 6 0.000100002 0.000070636 0.000149348 7 1 -0.000004285 -0.000006405 -0.000022196 8 1 -0.000005242 0.000003549 0.000055273 9 1 -0.000003780 -0.000003628 0.000032304 10 6 -0.000054300 -0.000063767 -0.000243905 11 6 -0.000002714 -0.000184625 -0.000373942 12 1 0.000012976 0.000007191 -0.000027507 13 1 0.000009598 0.000009901 0.000019981 14 1 0.000013411 -0.000047413 -0.000056483 15 8 0.000080860 -0.000206012 -0.000469085 16 8 0.000286139 0.000380534 0.000722677 17 16 -0.000657505 -0.000003546 0.000202607 18 1 -0.000013437 -0.000001834 -0.000027816 19 1 0.000008652 0.000018655 -0.000057488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000722677 RMS 0.000191328 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 = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.027995396 at pt 143 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 12.10142 # 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 3.207708 0.308492 -0.242063 2 6 0 2.157943 1.203508 -0.020431 3 6 0 0.872286 0.722514 0.251637 4 6 0 0.633724 -0.666268 0.296099 5 6 0 1.692895 -1.558642 0.069561 6 6 0 2.973640 -1.070328 -0.197391 7 1 0 -0.070972 2.701248 0.154599 8 1 0 4.207231 0.684408 -0.453484 9 1 0 2.340983 2.276542 -0.064567 10 6 0 -0.292398 1.653205 0.440788 11 6 0 -0.735621 -1.155870 0.580558 12 1 0 1.518332 -2.632243 0.104265 13 1 0 3.793281 -1.766173 -0.372618 14 1 0 -0.992321 -1.019236 1.652384 15 8 0 -1.333810 1.290377 -0.472839 16 8 0 -3.195803 -0.303598 0.333306 17 16 0 -1.970540 -0.270914 -0.463986 18 1 0 -0.683684 1.637113 1.475844 19 1 0 -0.854416 -2.239937 0.402217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397205 0.000000 3 C 2.422674 1.399389 0.000000 4 C 2.804491 2.433001 1.409824 0.000000 5 C 2.424450 2.802470 2.431095 1.403386 0.000000 6 C 1.399259 2.422190 2.798499 2.425284 1.396432 7 H 4.078280 2.691083 2.194206 3.443368 4.611412 8 H 1.088604 2.157911 3.408886 3.893090 3.409800 9 H 2.157762 1.089428 2.161494 3.421248 3.891868 10 C 3.811205 2.533599 1.502815 2.501718 3.794095 11 C 4.286129 3.781609 2.494370 1.481800 2.514166 12 H 3.409084 3.890711 3.419574 2.164345 1.088254 13 H 2.159670 3.408426 3.887861 3.411711 2.156435 14 H 4.795001 4.202744 2.910764 2.146652 3.163332 15 O 4.652176 3.522011 2.390438 2.879395 4.191902 16 O 6.458378 5.573069 4.196299 3.846842 5.054113 17 S 5.215287 4.406250 3.095267 2.741574 3.919652 18 H 4.456386 3.240632 2.180876 2.903950 4.223578 19 H 4.838434 4.594590 3.432243 2.168469 2.657747 6 7 8 9 10 6 C 0.000000 7 H 4.859871 0.000000 8 H 2.160192 4.768693 0.000000 9 H 3.408729 2.458849 2.483753 0.000000 10 C 4.300222 1.108751 4.688812 2.752931 0.000000 11 C 3.790929 3.937075 5.374723 4.654366 2.847259 12 H 2.156038 5.565478 4.305977 4.980103 4.664446 13 H 1.089365 5.930283 2.486612 4.306693 5.389485 14 H 4.376428 4.115123 5.862800 4.992092 3.016586 15 O 4.919647 1.994742 5.574111 3.826658 1.432095 16 O 6.239514 4.338848 7.510000 6.121390 3.502911 17 S 5.015482 3.581167 6.251209 5.023773 2.708692 18 H 4.848296 1.803742 5.343314 3.454033 1.106663 19 H 4.047411 5.009033 5.907986 5.552211 3.933688 11 12 13 14 15 11 C 0.000000 12 H 2.736208 0.000000 13 H 4.668186 2.480502 0.000000 14 H 1.110574 3.361821 5.249812 0.000000 15 O 2.729762 4.884128 5.969891 3.157134 0.000000 16 O 2.615339 5.262899 7.175287 2.665978 2.580241 17 S 1.843704 4.251001 5.955315 2.448657 1.686160 18 H 2.933426 4.995749 5.919661 2.680040 2.083327 19 H 1.105043 2.423348 4.735601 1.752725 3.668604 16 17 18 19 16 O 0.000000 17 S 1.462194 0.000000 18 H 3.373795 3.009901 0.000000 19 H 3.039119 2.423446 4.026580 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3957335 0.6951288 0.5715396 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0615281415 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= 0.000130 -0.000157 -0.000252 Rot= 1.000000 -0.000226 0.000112 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784248478247E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.39D-03 Max=7.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.29D-04 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.96D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.94D-07 Max=4.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.66D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.14D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.40D-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 0.000083255 0.000063727 0.000327225 2 6 0.000004670 0.000005998 0.000211340 3 6 0.000005765 -0.000031249 -0.000079341 4 6 0.000009134 -0.000038257 -0.000220867 5 6 0.000096824 0.000021899 -0.000149898 6 6 0.000086863 0.000064446 0.000138393 7 1 -0.000003904 -0.000006029 -0.000021081 8 1 -0.000006816 0.000002434 0.000051002 9 1 -0.000004284 -0.000004035 0.000029641 10 6 -0.000049787 -0.000057654 -0.000227013 11 6 -0.000005266 -0.000171691 -0.000345227 12 1 0.000012282 0.000007259 -0.000025141 13 1 0.000008126 0.000009089 0.000018511 14 1 0.000013022 -0.000044298 -0.000056029 15 8 0.000066999 -0.000190315 -0.000425241 16 8 0.000288877 0.000350401 0.000650831 17 16 -0.000601804 -0.000001688 0.000201751 18 1 -0.000011993 -0.000001135 -0.000025875 19 1 0.000008037 0.000021100 -0.000052981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000650831 RMS 0.000175651 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 = 0.000000032 at pt 11 Maximum DWI gradient std dev = 0.030990889 at pt 143 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 12.37058 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.210734 0.310946 -0.230701 2 6 0 2.158672 1.204157 -0.013235 3 6 0 0.871584 0.721238 0.249015 4 6 0 0.633920 -0.667763 0.288336 5 6 0 1.695391 -1.558334 0.064549 6 6 0 2.977373 -1.068217 -0.192694 7 1 0 -0.072414 2.699149 0.145713 8 1 0 4.211381 0.688403 -0.433840 9 1 0 2.340977 2.277499 -0.052727 10 6 0 -0.294211 1.651490 0.432960 11 6 0 -0.734970 -1.161615 0.568184 12 1 0 1.521582 -2.632212 0.094345 13 1 0 3.798607 -1.762826 -0.365294 14 1 0 -0.989601 -1.036393 1.642112 15 8 0 -1.331865 1.285885 -0.483991 16 8 0 -3.191396 -0.294586 0.352258 17 16 0 -1.977198 -0.270925 -0.462542 18 1 0 -0.689047 1.636965 1.466682 19 1 0 -0.851639 -2.244159 0.379034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397122 0.000000 3 C 2.422826 1.399493 0.000000 4 C 2.804860 2.433084 1.409736 0.000000 5 C 2.424385 2.802148 2.430871 1.403538 0.000000 6 C 1.399282 2.422015 2.798500 2.425598 1.396376 7 H 4.077286 2.690355 2.194069 3.443160 4.610628 8 H 1.088593 2.157899 3.409049 3.893451 3.409754 9 H 2.157657 1.089430 2.161507 3.421248 3.891549 10 C 3.810793 2.532949 1.502759 2.502255 3.794367 11 C 4.286634 3.782603 2.495600 1.481912 2.513501 12 H 3.408968 3.890396 3.419363 2.164402 1.088261 13 H 2.159685 3.408272 3.887854 3.411985 2.156409 14 H 4.792240 4.203791 2.914446 2.145790 3.157580 15 O 4.652941 3.523086 2.389835 2.877071 4.189840 16 O 6.457072 5.568038 4.189316 3.844007 5.055742 17 S 5.225606 4.413974 3.099397 2.745767 3.927233 18 H 4.455078 3.238361 2.181018 2.906976 4.226282 19 H 4.837686 4.594206 3.432198 2.167980 2.656430 6 7 8 9 10 6 C 0.000000 7 H 4.858885 0.000000 8 H 2.160241 4.767587 0.000000 9 H 3.408578 2.457971 2.483725 0.000000 10 C 4.300176 1.108735 4.688203 2.751726 0.000000 11 C 3.790665 3.939920 5.375222 4.655586 2.850635 12 H 2.155875 5.564789 4.305866 4.979789 4.664962 13 H 1.089357 5.929178 2.486686 4.306578 5.389428 14 H 4.370859 4.127314 5.859583 4.994708 3.028256 15 O 4.918961 1.995009 5.575579 3.828714 1.432199 16 O 6.240928 4.328183 7.509017 6.114473 3.491047 17 S 5.025561 3.580436 6.262559 5.030810 2.707407 18 H 4.849141 1.803727 5.340969 3.449628 1.106656 19 H 4.046115 5.009784 5.907187 5.551991 3.935698 11 12 13 14 15 11 C 0.000000 12 H 2.734813 0.000000 13 H 4.667564 2.480311 0.000000 14 H 1.110783 3.353843 5.242549 0.000000 15 O 2.730130 4.881405 5.969126 3.167086 0.000000 16 O 2.613885 5.267180 7.178493 2.657424 2.579740 17 S 1.843599 4.257613 5.966167 2.447623 1.685400 18 H 2.939636 4.999606 5.920621 2.695914 2.083650 19 H 1.105120 2.421531 4.733973 1.753026 3.665602 16 17 18 19 16 O 0.000000 17 S 1.462442 0.000000 18 H 3.351803 3.003546 0.000000 19 H 3.045655 2.422558 4.033923 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3999168 0.6943340 0.5709871 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592386196 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= 0.000126 -0.000158 -0.000260 Rot= 1.000000 -0.000227 0.000112 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785126050882E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.35D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.36D-03 Max=7.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.22D-04 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.92D-07 Max=4.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.60D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.13D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.38D-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 0.000071010 0.000056078 0.000298782 2 6 -0.000001064 0.000002921 0.000191784 3 6 0.000005721 -0.000028114 -0.000074459 4 6 0.000007380 -0.000034654 -0.000201121 5 6 0.000089557 0.000021356 -0.000135221 6 6 0.000074502 0.000058141 0.000128096 7 1 -0.000003508 -0.000005659 -0.000019846 8 1 -0.000008287 0.000001367 0.000046731 9 1 -0.000004696 -0.000004383 0.000026900 10 6 -0.000044954 -0.000051679 -0.000209612 11 6 -0.000007708 -0.000158705 -0.000316752 12 1 0.000011599 0.000007276 -0.000022723 13 1 0.000006691 0.000008288 0.000017163 14 1 0.000012664 -0.000041136 -0.000055759 15 8 0.000053581 -0.000173876 -0.000381653 16 8 0.000288627 0.000319053 0.000580009 17 16 -0.000548015 0.000000543 0.000199945 18 1 -0.000010532 -0.000000524 -0.000023856 19 1 0.000007433 0.000023706 -0.000048406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000580009 RMS 0.000160174 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 = 0.000000032 at pt 15 Maximum DWI gradient std dev = 0.034630112 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 12.63974 # 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 3.213610 0.313346 -0.219307 2 6 0 2.159269 1.204760 -0.006083 3 6 0 0.870807 0.719950 0.246313 4 6 0 0.634085 -0.669256 0.280550 5 6 0 1.697862 -1.558024 0.059602 6 6 0 2.981017 -1.066135 -0.187913 7 1 0 -0.073819 2.697054 0.136542 8 1 0 4.215323 0.692319 -0.414148 9 1 0 2.340804 2.278396 -0.040963 10 6 0 -0.296024 1.649835 0.425027 11 6 0 -0.734335 -1.167408 0.555654 12 1 0 1.524849 -2.632162 0.084535 13 1 0 3.803839 -1.759515 -0.357829 14 1 0 -0.986872 -1.053871 1.631589 15 8 0 -1.330100 1.281421 -0.494990 16 8 0 -3.186587 -0.285574 0.371123 17 16 0 -1.983765 -0.270901 -0.461022 18 1 0 -0.694260 1.637053 1.457466 19 1 0 -0.848867 -2.248264 0.355428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397040 0.000000 3 C 2.422984 1.399598 0.000000 4 C 2.805229 2.433162 1.409646 0.000000 5 C 2.424316 2.801818 2.430648 1.403692 0.000000 6 C 1.399305 2.421838 2.798506 2.425914 1.396318 7 H 4.076259 2.689603 2.193925 3.442950 4.609823 8 H 1.088583 2.157886 3.409216 3.893810 3.409706 9 H 2.157549 1.089434 2.161520 3.421244 3.891222 10 C 3.810368 2.532274 1.502704 2.502830 3.794665 11 C 4.287128 3.783605 2.496857 1.482029 2.512814 12 H 3.408849 3.890073 3.419152 2.164459 1.088268 13 H 2.159701 3.408117 3.887854 3.412262 2.156382 14 H 4.789484 4.204948 2.918288 2.144934 3.151684 15 O 4.653867 3.524287 2.389304 2.874826 4.187909 16 O 6.455218 5.562513 4.181998 3.840957 5.057076 17 S 5.235693 4.421456 3.103336 2.749865 3.934732 18 H 4.453675 3.235966 2.181148 2.910102 4.229042 19 H 4.836930 4.593794 3.432125 2.167492 2.655141 6 7 8 9 10 6 C 0.000000 7 H 4.857869 0.000000 8 H 2.160291 4.766441 0.000000 9 H 3.408424 2.457069 2.483692 0.000000 10 C 4.300138 1.108723 4.687569 2.750472 0.000000 11 C 3.790381 3.942841 5.375706 4.656822 2.854126 12 H 2.155712 5.564080 4.305753 4.979469 4.665513 13 H 1.089350 5.928038 2.486761 4.306460 5.389379 14 H 4.365190 4.139840 5.856369 4.997486 3.040245 15 O 4.918440 1.995266 5.577212 3.830879 1.432296 16 O 6.241886 4.317455 7.507409 6.107029 3.479089 17 S 5.035479 3.579627 6.273650 5.037585 2.706063 18 H 4.849965 1.803715 5.338489 3.445029 1.106655 19 H 4.044831 5.010467 5.906378 5.551736 3.937722 11 12 13 14 15 11 C 0.000000 12 H 2.733381 0.000000 13 H 4.666912 2.480120 0.000000 14 H 1.110992 3.345613 5.235135 0.000000 15 O 2.730486 4.878803 5.968537 3.177064 0.000000 16 O 2.612513 5.271266 7.181220 2.649113 2.579180 17 S 1.843483 4.264219 5.976871 2.446602 1.684677 18 H 2.946162 5.003557 5.921560 2.712382 2.083950 19 H 1.105196 2.419771 4.732366 1.753342 3.662441 16 17 18 19 16 O 0.000000 17 S 1.462690 0.000000 18 H 3.329914 2.997283 0.000000 19 H 3.052431 2.421683 4.041545 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4038059 0.6935884 0.5704764 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582097330 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= 0.000124 -0.000159 -0.000269 Rot= 1.000000 -0.000227 0.000113 -0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785921481882E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.44D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.32D-03 Max=7.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.14D-04 Max=9.17D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.62D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.90D-07 Max=4.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.55D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.11D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.35D-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 0.000059670 0.000048753 0.000270373 2 6 -0.000005986 -0.000000008 0.000172001 3 6 0.000006134 -0.000024975 -0.000069656 4 6 0.000005816 -0.000031197 -0.000181620 5 6 0.000082578 0.000020787 -0.000120495 6 6 0.000062805 0.000051791 0.000118161 7 1 -0.000003110 -0.000005298 -0.000018495 8 1 -0.000009649 0.000000356 0.000042461 9 1 -0.000005016 -0.000004672 0.000024127 10 6 -0.000039938 -0.000045883 -0.000191753 11 6 -0.000010049 -0.000145682 -0.000288307 12 1 0.000010916 0.000007239 -0.000020293 13 1 0.000005289 0.000007502 0.000015887 14 1 0.000012331 -0.000037905 -0.000055645 15 8 0.000040953 -0.000157049 -0.000338827 16 8 0.000285478 0.000286944 0.000510405 17 16 -0.000495976 0.000002837 0.000197198 18 1 -0.000009093 0.000000000 -0.000021788 19 1 0.000006846 0.000026459 -0.000043733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000510405 RMS 0.000144947 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 = 0.000000034 at pt 9 Maximum DWI gradient std dev = 0.039093061 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 12.90891 # 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 3.216341 0.315687 -0.207884 2 6 0 2.159736 1.205315 0.001006 3 6 0 0.869959 0.718652 0.243517 4 6 0 0.634222 -0.670744 0.272733 5 6 0 1.700312 -1.557715 0.054739 6 6 0 2.984579 -1.064088 -0.183024 7 1 0 -0.075179 2.694964 0.127089 8 1 0 4.219058 0.696151 -0.394416 9 1 0 2.340466 2.279229 -0.029311 10 6 0 -0.297830 1.648242 0.416991 11 6 0 -0.733716 -1.173245 0.542947 12 1 0 1.528135 -2.632096 0.074868 13 1 0 3.808983 -1.756246 -0.350179 14 1 0 -0.984134 -1.071692 1.620788 15 8 0 -1.328529 1.277006 -0.505817 16 8 0 -3.181378 -0.276590 0.389901 17 16 0 -1.990246 -0.270833 -0.459425 18 1 0 -0.699302 1.637381 1.448204 19 1 0 -0.846100 -2.252238 0.331358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396956 0.000000 3 C 2.423149 1.399706 0.000000 4 C 2.805598 2.433234 1.409556 0.000000 5 C 2.424243 2.801480 2.430426 1.403847 0.000000 6 C 1.399326 2.421657 2.798521 2.426234 1.396259 7 H 4.075201 2.688828 2.193775 3.442739 4.609000 8 H 1.088572 2.157873 3.409389 3.894168 3.409653 9 H 2.157439 1.089438 2.161533 3.421234 3.890887 10 C 3.809930 2.531572 1.502652 2.503443 3.794991 11 C 4.287612 3.784615 2.498141 1.482153 2.512102 12 H 3.408726 3.889743 3.418940 2.164517 1.088276 13 H 2.159718 3.407960 3.887861 3.412542 2.156356 14 H 4.786738 4.206231 2.922306 2.144082 3.145628 15 O 4.654969 3.525621 2.388851 2.872675 4.186137 16 O 6.452824 5.556507 4.174358 3.837693 5.058113 17 S 5.245553 4.428697 3.107086 2.753873 3.942162 18 H 4.452163 3.233444 2.181264 2.913324 4.231847 19 H 4.836160 4.593349 3.432020 2.167006 2.653882 6 7 8 9 10 6 C 0.000000 7 H 4.856826 0.000000 8 H 2.160340 4.765259 0.000000 9 H 3.408267 2.456143 2.483656 0.000000 10 C 4.300112 1.108713 4.686912 2.749170 0.000000 11 C 3.790075 3.945840 5.376176 4.658074 2.857735 12 H 2.155547 5.563354 4.305638 4.979141 4.666100 13 H 1.089342 5.926869 2.486839 4.306340 5.389342 14 H 4.359413 4.152714 5.853164 5.000447 3.052570 15 O 4.918111 1.995511 5.579026 3.833149 1.432386 16 O 6.242389 4.306701 7.505187 6.099074 3.467067 17 S 5.045248 3.578747 6.284484 5.044093 2.704667 18 H 4.850754 1.803706 5.335862 3.440233 1.106660 19 H 4.043561 5.011073 5.905554 5.551439 3.939756 11 12 13 14 15 11 C 0.000000 12 H 2.731907 0.000000 13 H 4.666228 2.479929 0.000000 14 H 1.111199 3.337099 5.227553 0.000000 15 O 2.730831 4.876351 5.968155 3.187074 0.000000 16 O 2.611218 5.275146 7.183471 2.641051 2.578569 17 S 1.843357 4.270836 5.987441 2.445593 1.683991 18 H 2.953015 5.007590 5.922459 2.729468 2.084225 19 H 1.105272 2.418072 4.730782 1.753674 3.659120 16 17 18 19 16 O 0.000000 17 S 1.462937 0.000000 18 H 3.308171 2.991132 0.000000 19 H 3.059434 2.420821 4.049449 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4073946 0.6928905 0.5700051 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582553792 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= 0.000121 -0.000161 -0.000277 Rot= 1.000000 -0.000227 0.000114 -0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786635658110E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.52D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.29D-03 Max=7.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.06D-04 Max=9.14D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.88D-07 Max=4.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.49D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.09D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-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 0.000049195 0.000041794 0.000242082 2 6 -0.000010126 -0.000002741 0.000152295 3 6 0.000006957 -0.000021813 -0.000064746 4 6 0.000004418 -0.000027895 -0.000162307 5 6 0.000075804 0.000020208 -0.000105922 6 6 0.000051698 0.000045477 0.000108319 7 1 -0.000002721 -0.000004952 -0.000017035 8 1 -0.000010896 -0.000000595 0.000038206 9 1 -0.000005246 -0.000004901 0.000021361 10 6 -0.000034853 -0.000040305 -0.000173520 11 6 -0.000012300 -0.000132645 -0.000259771 12 1 0.000010227 0.000007160 -0.000017880 13 1 0.000003916 0.000006735 0.000014638 14 1 0.000012019 -0.000034589 -0.000055667 15 8 0.000029377 -0.000140149 -0.000297170 16 8 0.000279591 0.000254516 0.000442185 17 16 -0.000445637 0.000004918 0.000193562 18 1 -0.000007699 0.000000430 -0.000019700 19 1 0.000006276 0.000029347 -0.000038931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445637 RMS 0.000130033 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 = 0.000000022 at pt 26 Maximum DWI gradient std dev = 0.044647967 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 13.17807 # 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 3.218927 0.317967 -0.196438 2 6 0 2.160076 1.205821 0.008013 3 6 0 0.869042 0.717345 0.240616 4 6 0 0.634332 -0.672227 0.264884 5 6 0 1.702741 -1.557408 0.049977 6 6 0 2.988060 -1.062081 -0.178010 7 1 0 -0.076484 2.692884 0.117362 8 1 0 4.222589 0.699893 -0.374654 9 1 0 2.339966 2.279999 -0.017804 10 6 0 -0.299622 1.646716 0.408857 11 6 0 -0.733113 -1.179125 0.530047 12 1 0 1.531442 -2.632015 0.065376 13 1 0 3.814044 -1.753027 -0.342308 14 1 0 -0.981388 -1.089872 1.609683 15 8 0 -1.327160 1.272653 -0.516459 16 8 0 -3.175772 -0.267661 0.408588 17 16 0 -1.996642 -0.270715 -0.457751 18 1 0 -0.704151 1.637951 1.438907 19 1 0 -0.843337 -2.256065 0.306790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396872 0.000000 3 C 2.423320 1.399815 0.000000 4 C 2.805965 2.433299 1.409463 0.000000 5 C 2.424164 2.801134 2.430205 1.404004 0.000000 6 C 1.399347 2.421475 2.798543 2.426557 1.396199 7 H 4.074118 2.688031 2.193619 3.442527 4.608162 8 H 1.088561 2.157860 3.409567 3.894524 3.409598 9 H 2.157325 1.089442 2.161547 3.421218 3.890545 10 C 3.809481 2.530845 1.502601 2.504095 3.795347 11 C 4.288087 3.785635 2.499453 1.482283 2.511364 12 H 3.408599 3.889404 3.418728 2.164574 1.088284 13 H 2.159736 3.407802 3.887876 3.412826 2.156330 14 H 4.784008 4.207654 2.926511 2.143236 3.139398 15 O 4.656259 3.527088 2.388479 2.870628 4.184542 16 O 6.449899 5.550035 4.166410 3.834217 5.058847 17 S 5.255187 4.435696 3.110646 2.757795 3.949531 18 H 4.450535 3.230788 2.181365 2.916640 4.234687 19 H 4.835377 4.592865 3.431878 2.166519 2.652657 6 7 8 9 10 6 C 0.000000 7 H 4.855763 0.000000 8 H 2.160390 4.764045 0.000000 9 H 3.408106 2.455193 2.483616 0.000000 10 C 4.300098 1.108706 4.686231 2.747819 0.000000 11 C 3.789746 3.948914 5.376633 4.659344 2.861464 12 H 2.155381 5.562615 4.305521 4.978806 4.666724 13 H 1.089335 5.925675 2.486920 4.306217 5.389318 14 H 4.353520 4.165947 5.849977 5.003612 3.065241 15 O 4.917993 1.995740 5.581029 3.835520 1.432469 16 O 6.242438 4.295954 7.502358 6.090627 3.455007 17 S 5.054876 3.577804 6.295063 5.050332 2.703225 18 H 4.851496 1.803699 5.333079 3.435241 1.106673 19 H 4.042306 5.011590 5.904715 5.551094 3.941793 11 12 13 14 15 11 C 0.000000 12 H 2.730388 0.000000 13 H 4.665512 2.479738 0.000000 14 H 1.111405 3.328274 5.219791 0.000000 15 O 2.731169 4.874072 5.968002 3.197118 0.000000 16 O 2.610001 5.278810 7.185241 2.633246 2.577915 17 S 1.843220 4.277473 5.997887 2.444595 1.683341 18 H 2.960200 5.011694 5.923306 2.747189 2.084476 19 H 1.105347 2.416443 4.729226 1.754022 3.655636 16 17 18 19 16 O 0.000000 17 S 1.463182 0.000000 18 H 3.286613 2.985105 0.000000 19 H 3.066654 2.419968 4.057637 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4106764 0.6922390 0.5695712 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592269956 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= 0.000119 -0.000162 -0.000286 Rot= 1.000000 -0.000226 0.000114 -0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787269704596E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.25D-03 Max=7.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.99D-04 Max=9.10D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.69D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.86D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.43D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.29D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039546 0.000035256 0.000214013 2 6 -0.000013496 -0.000005242 0.000132907 3 6 0.000008126 -0.000018655 -0.000059581 4 6 0.000003152 -0.000024724 -0.000143159 5 6 0.000069210 0.000019629 -0.000091694 6 6 0.000041124 0.000039253 0.000098380 7 1 -0.000002353 -0.000004625 -0.000015476 8 1 -0.000012026 -0.000001481 0.000033980 9 1 -0.000005389 -0.000005074 0.000018639 10 6 -0.000029792 -0.000034994 -0.000155006 11 6 -0.000014458 -0.000119635 -0.000231053 12 1 0.000009529 0.000007040 -0.000015523 13 1 0.000002571 0.000005993 0.000013380 14 1 0.000011727 -0.000031174 -0.000055808 15 8 0.000019037 -0.000123447 -0.000257004 16 8 0.000271112 0.000222188 0.000375537 17 16 -0.000396971 0.000006569 0.000189066 18 1 -0.000006372 0.000000769 -0.000017620 19 1 0.000005723 0.000032354 -0.000033979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396971 RMS 0.000115501 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 = 0.000000034 at pt 21 Maximum DWI gradient std dev = 0.051676954 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 13.44723 # 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 3.221371 0.320182 -0.184975 2 6 0 2.160292 1.206278 0.014924 3 6 0 0.868058 0.716030 0.237605 4 6 0 0.634415 -0.673702 0.257002 5 6 0 1.705150 -1.557104 0.045329 6 6 0 2.991462 -1.060117 -0.172856 7 1 0 -0.077726 2.690816 0.107366 8 1 0 4.225917 0.703541 -0.354873 9 1 0 2.339307 2.280703 -0.006469 10 6 0 -0.301394 1.645260 0.400628 11 6 0 -0.732525 -1.185043 0.516939 12 1 0 1.534768 -2.631923 0.056084 13 1 0 3.819022 -1.749863 -0.334189 14 1 0 -0.978635 -1.108425 1.598250 15 8 0 -1.325999 1.268377 -0.526907 16 8 0 -3.169773 -0.258811 0.427182 17 16 0 -2.002955 -0.270542 -0.455999 18 1 0 -0.708796 1.638764 1.429583 19 1 0 -0.840579 -2.259726 0.281696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396787 0.000000 3 C 2.423499 1.399927 0.000000 4 C 2.806330 2.433357 1.409369 0.000000 5 C 2.424081 2.800778 2.429986 1.404164 0.000000 6 C 1.399367 2.421290 2.798574 2.426883 1.396138 7 H 4.073010 2.687215 2.193457 3.442314 4.607312 8 H 1.088550 2.157846 3.409750 3.894878 3.409537 9 H 2.157208 1.089447 2.161561 3.421196 3.890194 10 C 3.809020 2.530093 1.502553 2.504786 3.795734 11 C 4.288552 3.786664 2.500795 1.482418 2.510599 12 H 3.408469 3.889056 3.418514 2.164632 1.088293 13 H 2.159754 3.407644 3.887899 3.413114 2.156303 14 H 4.781303 4.209232 2.930916 2.142397 3.132982 15 O 4.657742 3.528691 2.388190 2.868695 4.183140 16 O 6.446448 5.543107 4.158165 3.830529 5.059274 17 S 5.264597 4.442453 3.114021 2.761635 3.956844 18 H 4.448783 3.227998 2.181450 2.920046 4.237555 19 H 4.834578 4.592339 3.431692 2.166031 2.651468 6 7 8 9 10 6 C 0.000000 7 H 4.854682 0.000000 8 H 2.160439 4.762800 0.000000 9 H 3.407942 2.454220 2.483571 0.000000 10 C 4.300098 1.108701 4.685527 2.746419 0.000000 11 C 3.789394 3.952063 5.377077 4.660634 2.865313 12 H 2.155214 5.561863 4.305402 4.978463 4.667387 13 H 1.089327 5.924462 2.487003 4.306092 5.389308 14 H 4.347508 4.179546 5.846817 5.007000 3.078268 15 O 4.918099 1.995951 5.583225 3.837984 1.432542 16 O 6.242031 4.285247 7.498931 6.081706 3.442933 17 S 5.064365 3.576805 6.305387 5.056299 2.701743 18 H 4.852183 1.803696 5.330133 3.430053 1.106692 19 H 4.041067 5.012006 5.903859 5.550695 3.943828 11 12 13 14 15 11 C 0.000000 12 H 2.728822 0.000000 13 H 4.664764 2.479548 0.000000 14 H 1.111609 3.319114 5.211840 0.000000 15 O 2.731501 4.871982 5.968094 3.207202 0.000000 16 O 2.608858 5.282243 7.186528 2.625706 2.577226 17 S 1.843071 4.284138 6.008214 2.443607 1.682727 18 H 2.967721 5.015860 5.924088 2.765558 2.084701 19 H 1.105422 2.414893 4.727701 1.754385 3.651983 16 17 18 19 16 O 0.000000 17 S 1.463425 0.000000 18 H 3.265273 2.979214 0.000000 19 H 3.074081 2.419125 4.066108 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4136448 0.6916332 0.5691734 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0610101213 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= 0.000118 -0.000164 -0.000296 Rot= 1.000000 -0.000226 0.000115 -0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787824988210E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.22D-03 Max=7.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.91D-04 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.82D-05 Max=6.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.84D-07 Max=4.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.37D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.05D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.25D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030709 0.000029151 0.000186275 2 6 -0.000016142 -0.000007485 0.000114058 3 6 0.000009597 -0.000015496 -0.000054090 4 6 0.000002002 -0.000021708 -0.000124186 5 6 0.000062755 0.000019062 -0.000077973 6 6 0.000031075 0.000033196 0.000088203 7 1 -0.000002011 -0.000004322 -0.000013829 8 1 -0.000013036 -0.000002297 0.000029799 9 1 -0.000005448 -0.000005194 0.000015994 10 6 -0.000024837 -0.000029984 -0.000136318 11 6 -0.000016517 -0.000106713 -0.000202113 12 1 0.000008819 0.000006889 -0.000013247 13 1 0.000001257 0.000005284 0.000012089 14 1 0.000011453 -0.000027654 -0.000056051 15 8 0.000010057 -0.000107176 -0.000218571 16 8 0.000260210 0.000190341 0.000310644 17 16 -0.000350003 0.000007628 0.000183751 18 1 -0.000005128 0.000001014 -0.000015570 19 1 0.000005189 0.000035463 -0.000028863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350003 RMS 0.000101431 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 21 Maximum DWI gradient std dev = 0.060752215 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 13.71640 # 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 3.223672 0.322328 -0.173500 2 6 0 2.160386 1.206684 0.021727 3 6 0 0.867012 0.714709 0.234478 4 6 0 0.634473 -0.675168 0.249087 5 6 0 1.707538 -1.556807 0.040811 6 6 0 2.994783 -1.058200 -0.167552 7 1 0 -0.078899 2.688765 0.097109 8 1 0 4.229040 0.707091 -0.335089 9 1 0 2.338493 2.281344 0.004675 10 6 0 -0.303141 1.643879 0.392310 11 6 0 -0.731954 -1.190994 0.503611 12 1 0 1.538110 -2.631821 0.047018 13 1 0 3.823912 -1.746763 -0.325802 14 1 0 -0.975880 -1.127359 1.586466 15 8 0 -1.325048 1.264190 -0.537154 16 8 0 -3.163385 -0.250062 0.445680 17 16 0 -2.009184 -0.270310 -0.454169 18 1 0 -0.713226 1.639823 1.420239 19 1 0 -0.837826 -2.263203 0.256055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396701 0.000000 3 C 2.423685 1.400042 0.000000 4 C 2.806693 2.433407 1.409272 0.000000 5 C 2.423992 2.800414 2.429768 1.404326 0.000000 6 C 1.399387 2.421104 2.798614 2.427213 1.396074 7 H 4.071882 2.686381 2.193289 3.442099 4.606452 8 H 1.088540 2.157832 3.409940 3.895229 3.409473 9 H 2.157088 1.089453 2.161576 3.421168 3.889834 10 C 3.808549 2.529316 1.502507 2.505516 3.796152 11 C 4.289009 3.787704 2.502166 1.482559 2.509805 12 H 3.408335 3.888700 3.418301 2.164690 1.088302 13 H 2.159774 3.407484 3.887932 3.413405 2.156277 14 H 4.778630 4.210977 2.935531 2.141564 3.126373 15 O 4.659421 3.530426 2.387986 2.866881 4.181942 16 O 6.442477 5.535737 4.149638 3.826629 5.059386 17 S 5.273782 4.448967 3.117211 2.765394 3.964101 18 H 4.446904 3.225072 2.181517 2.923538 4.240443 19 H 4.833761 4.591764 3.431457 2.165540 2.650321 6 7 8 9 10 6 C 0.000000 7 H 4.853587 0.000000 8 H 2.160489 4.761529 0.000000 9 H 3.407775 2.453227 2.483521 0.000000 10 C 4.300114 1.108700 4.684799 2.744970 0.000000 11 C 3.789018 3.955282 5.377509 4.661944 2.869281 12 H 2.155045 5.561103 4.305281 4.978112 4.668088 13 H 1.089320 5.923234 2.487089 4.305965 5.389314 14 H 4.341374 4.193514 5.843695 5.010628 3.091657 15 O 4.918439 1.996144 5.585614 3.840536 1.432606 16 O 6.241167 4.274607 7.494911 6.072328 3.430868 17 S 5.073717 3.575757 6.315452 5.061994 2.700228 18 H 4.852807 1.803697 5.327021 3.424670 1.106717 19 H 4.039847 5.012307 5.902984 5.550234 3.945851 11 12 13 14 15 11 C 0.000000 12 H 2.727206 0.000000 13 H 4.663982 2.479358 0.000000 14 H 1.111811 3.309601 5.203695 0.000000 15 O 2.731828 4.870096 5.968442 3.217326 0.000000 16 O 2.607789 5.285429 7.187324 2.618438 2.576510 17 S 1.842911 4.290830 6.018422 2.442630 1.682148 18 H 2.975581 5.020079 5.924799 2.784585 2.084901 19 H 1.105497 2.413431 4.726211 1.754763 3.648159 16 17 18 19 16 O 0.000000 17 S 1.463665 0.000000 18 H 3.244181 2.973469 0.000000 19 H 3.081707 2.418288 4.074856 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4162938 0.6910727 0.5688106 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0635208620 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= 0.000116 -0.000166 -0.000305 Rot= 1.000000 -0.000226 0.000116 -0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788303114054E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.18D-03 Max=7.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.84D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.80D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.82D-07 Max=4.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.31D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.03D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.22D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022671 0.000023499 0.000158986 2 6 -0.000018107 -0.000009457 0.000095923 3 6 0.000011320 -0.000012353 -0.000048237 4 6 0.000000953 -0.000018862 -0.000105431 5 6 0.000056428 0.000018517 -0.000064903 6 6 0.000021558 0.000027370 0.000077708 7 1 -0.000001703 -0.000004046 -0.000012109 8 1 -0.000013924 -0.000003041 0.000025684 9 1 -0.000005429 -0.000005265 0.000013451 10 6 -0.000020057 -0.000025315 -0.000117565 11 6 -0.000018476 -0.000093942 -0.000172952 12 1 0.000008101 0.000006712 -0.000011074 13 1 -0.000000021 0.000004612 0.000010749 14 1 0.000011198 -0.000024024 -0.000056381 15 8 0.000002509 -0.000091527 -0.000182053 16 8 0.000247060 0.000159319 0.000247688 17 16 -0.000304782 0.000007988 0.000177663 18 1 -0.000003974 0.000001166 -0.000013569 19 1 0.000004675 0.000038650 -0.000023576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304782 RMS 0.000087918 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 = 0.000000036 at pt 21 Maximum DWI gradient std dev = 0.072757343 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 13.98556 # 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 3.225829 0.324405 -0.162020 2 6 0 2.160362 1.207041 0.028413 3 6 0 0.865906 0.713385 0.231235 4 6 0 0.634505 -0.676622 0.241143 5 6 0 1.709901 -1.556516 0.036432 6 6 0 2.998019 -1.056335 -0.162092 7 1 0 -0.079998 2.686732 0.086596 8 1 0 4.231958 0.710539 -0.315316 9 1 0 2.337531 2.281921 0.015610 10 6 0 -0.304860 1.642575 0.383906 11 6 0 -0.731399 -1.196973 0.490057 12 1 0 1.541463 -2.631712 0.038197 13 1 0 3.828711 -1.743731 -0.317135 14 1 0 -0.973126 -1.146680 1.574311 15 8 0 -1.324309 1.260100 -0.547197 16 8 0 -3.156611 -0.241435 0.464077 17 16 0 -2.015330 -0.270019 -0.452260 18 1 0 -0.717436 1.641128 1.410880 19 1 0 -0.835077 -2.266474 0.229849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396614 0.000000 3 C 2.423879 1.400159 0.000000 4 C 2.807055 2.433450 1.409172 0.000000 5 C 2.423898 2.800040 2.429553 1.404491 0.000000 6 C 1.399407 2.420916 2.798664 2.427546 1.396009 7 H 4.070736 2.685532 2.193115 3.441882 4.605584 8 H 1.088529 2.157817 3.410136 3.895578 3.409404 9 H 2.156965 1.089459 2.161592 3.421132 3.889467 10 C 3.808067 2.528514 1.502464 2.506285 3.796602 11 C 4.289458 3.788757 2.503566 1.482706 2.508983 12 H 3.408196 3.888336 3.418087 2.164749 1.088312 13 H 2.159795 3.407323 3.887974 3.413700 2.156250 14 H 4.775998 4.212902 2.940363 2.140740 3.119562 15 O 4.661292 3.532290 2.387865 2.865192 4.180954 16 O 6.437989 5.527936 4.140838 3.822518 5.059175 17 S 5.282739 4.455239 3.120220 2.769072 3.971302 18 H 4.444897 3.222012 2.181569 2.927114 4.243347 19 H 4.832926 4.591137 3.431168 2.165047 2.649220 6 7 8 9 10 6 C 0.000000 7 H 4.852482 0.000000 8 H 2.160539 4.760235 0.000000 9 H 3.407606 2.452215 2.483467 0.000000 10 C 4.300144 1.108702 4.684050 2.743472 0.000000 11 C 3.788620 3.958569 5.377931 4.663276 2.873367 12 H 2.154875 5.560335 4.305157 4.977753 4.668828 13 H 1.089312 5.921994 2.487178 4.305835 5.389336 14 H 4.335118 4.207852 5.840620 5.014509 3.105412 15 O 4.919014 1.996317 5.588192 3.843168 1.432661 16 O 6.239841 4.264059 7.490304 6.062511 3.418830 17 S 5.082929 3.574668 6.325256 5.067416 2.698684 18 H 4.853365 1.803703 5.323744 3.419096 1.106750 19 H 4.038648 5.012477 5.902089 5.549707 3.947852 11 12 13 14 15 11 C 0.000000 12 H 2.725538 0.000000 13 H 4.663166 2.479168 0.000000 14 H 1.112011 3.299716 5.195351 0.000000 15 O 2.732151 4.868423 5.969050 3.227494 0.000000 16 O 2.606795 5.288355 7.187622 2.611454 2.575774 17 S 1.842738 4.297548 6.028508 2.441662 1.681603 18 H 2.983777 5.024345 5.925434 2.804275 2.085077 19 H 1.105572 2.412068 4.724762 1.755157 3.644157 16 17 18 19 16 O 0.000000 17 S 1.463903 0.000000 18 H 3.223360 2.967878 0.000000 19 H 3.089526 2.417459 4.083874 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186177 0.6905572 0.5684825 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0667021474 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= 0.000115 -0.000167 -0.000315 Rot= 1.000000 -0.000225 0.000117 -0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788705919077E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.84D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.14D-03 Max=7.10D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.76D-04 Max=8.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.81D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.26D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.02D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=5.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015429 0.000018308 0.000132258 2 6 -0.000019434 -0.000011151 0.000078629 3 6 0.000013240 -0.000009251 -0.000042012 4 6 -0.000000005 -0.000016194 -0.000086940 5 6 0.000050248 0.000017998 -0.000052601 6 6 0.000012582 0.000021821 0.000066868 7 1 -0.000001433 -0.000003800 -0.000010328 8 1 -0.000014688 -0.000003712 0.000021678 9 1 -0.000005340 -0.000005294 0.000011021 10 6 -0.000015507 -0.000021020 -0.000098870 11 6 -0.000020340 -0.000081384 -0.000143632 12 1 0.000007376 0.000006514 -0.000009029 13 1 -0.000001256 0.000003981 0.000009344 14 1 0.000010966 -0.000020283 -0.000056780 15 8 -0.000003615 -0.000076692 -0.000147570 16 8 0.000231821 0.000129408 0.000186873 17 16 -0.000261308 0.000007634 0.000170845 18 1 -0.000002915 0.000001224 -0.000011635 19 1 0.000004178 0.000041893 -0.000018118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261308 RMS 0.000075083 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 = 0.000000035 at pt 29 Maximum DWI gradient std dev = 0.089140280 at pt 285 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 14.25473 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001359 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 3.058526 0.272565 -0.575606 2 6 0 2.181130 1.198602 -0.125950 3 6 0 0.934358 0.819988 0.535185 4 6 0 0.631679 -0.606281 0.667738 5 6 0 1.613487 -1.555205 0.141898 6 6 0 2.765502 -1.140264 -0.433291 7 1 0 0.135536 2.814061 0.607057 8 1 0 3.995529 0.551695 -1.052377 9 1 0 2.378787 2.266079 -0.231104 10 6 0 0.021608 1.772974 0.884416 11 6 0 -0.573993 -1.046531 1.138070 12 1 0 1.383846 -2.614234 0.253268 13 1 0 3.504909 -1.848930 -0.806667 14 1 0 -1.202003 -0.463708 1.803808 15 8 0 -1.423973 1.184429 -0.548864 16 8 0 -3.208388 -0.652828 -0.150105 17 16 0 -1.942338 -0.165769 -0.591448 18 1 0 -0.820777 1.596998 1.543292 19 1 0 -0.835429 -2.096710 1.157357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352612 0.000000 3 C 2.458784 1.461125 0.000000 4 C 2.864936 2.507656 1.464045 0.000000 5 C 2.437969 2.824431 2.501487 1.463186 0.000000 6 C 1.449897 2.430275 2.851950 2.459797 1.352833 7 H 4.049909 2.707667 2.149327 3.456671 4.635860 8 H 1.087749 2.137475 3.458772 3.951606 3.396976 9 H 2.134204 1.090704 2.182831 3.480051 3.914975 10 C 3.688600 2.452403 1.365012 2.465764 3.763269 11 C 4.227516 3.772144 2.474366 1.366996 2.456864 12 H 3.438778 3.913717 3.474967 2.183899 1.089348 13 H 2.180226 3.391639 3.940993 3.460274 2.136241 14 H 4.935162 4.234717 2.796663 2.161799 3.446781 15 O 4.574387 3.629852 2.621013 2.985376 4.148363 16 O 6.349143 5.698709 4.449849 3.926468 4.914268 17 S 5.020063 4.368202 3.242900 2.899167 3.887445 18 H 4.614417 3.457822 2.168069 2.780406 4.222077 19 H 4.876425 4.648181 3.467907 2.147910 2.705842 6 7 8 9 10 6 C 0.000000 7 H 4.861658 0.000000 8 H 2.181504 4.771956 0.000000 9 H 3.434181 2.456618 2.495488 0.000000 10 C 4.213343 1.083406 4.586365 2.654022 0.000000 11 C 3.691908 3.961007 5.313466 4.644021 2.892869 12 H 2.133758 5.581203 4.306821 5.004196 4.636986 13 H 1.090111 5.924084 2.462535 4.304965 5.302013 14 H 4.604719 3.736977 6.016908 4.941120 2.710213 15 O 4.792625 2.534546 5.479497 3.966349 2.119052 16 O 6.000429 4.875904 7.359443 6.304213 4.169847 17 S 4.810240 3.825358 5.998790 4.971504 3.129534 18 H 4.925533 1.808953 5.570185 3.719322 1.083834 19 H 4.051130 5.035998 5.935919 5.594010 3.972842 11 12 13 14 15 11 C 0.000000 12 H 2.659643 0.000000 13 H 4.589476 2.491599 0.000000 14 H 1.085028 3.703451 5.557737 0.000000 15 O 2.923251 4.791357 5.793239 2.881092 0.000000 16 O 2.958790 5.009834 6.850555 2.806977 2.592038 17 S 2.374731 4.215688 5.705424 2.524701 1.446911 18 H 2.685769 4.925342 6.009017 2.111803 2.216117 19 H 1.082404 2.451610 4.770464 1.794149 3.744790 16 17 18 19 16 O 0.000000 17 S 1.426497 0.000000 18 H 3.691883 2.987032 0.000000 19 H 3.070047 2.830566 3.713845 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9974730 0.6882684 0.5905601 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9679772312 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= -0.008564 0.007207 0.006229 Rot= 0.999979 0.005697 -0.002458 0.001791 Ang= 0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.387014610300E-02 A.U. after 19 cycles NFock= 18 Conv=0.62D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=8.35D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.89D-04 Max=4.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.56D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.93D-06 Max=9.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.05D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.74D-07 Max=5.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.24D-07 Max=1.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.72D-08 Max=2.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.78D-09 Max=4.01D-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 0.000094751 -0.000142164 -0.000128241 2 6 0.000110537 0.000081213 0.000069678 3 6 0.000538710 -0.000116020 0.000205287 4 6 0.000440494 0.000096684 0.000118248 5 6 -0.000069320 -0.000048874 -0.000006992 6 6 0.000086221 0.000018709 -0.000127732 7 1 0.000221288 0.000063753 0.000277081 8 1 -0.000001662 -0.000012320 -0.000024679 9 1 0.000022782 0.000001949 -0.000011450 10 6 0.000847204 0.000629417 0.001374626 11 6 0.000548488 -0.000339930 0.001399276 12 1 0.000000672 -0.000006978 -0.000016573 13 1 -0.000001961 -0.000001036 -0.000015721 14 1 0.000082038 -0.000057471 -0.000004965 15 8 -0.001244910 0.000220251 -0.001504242 16 8 -0.000175486 -0.000423068 -0.000110130 17 16 -0.001766123 -0.000002496 -0.001607306 18 1 0.000171081 0.000087761 -0.000056726 19 1 0.000095196 -0.000049379 0.000170562 ------------------------------------------------------------------- Cartesian Forces: Max 0.001766123 RMS 0.000530639 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 = 0.000004041 at pt 14 Maximum DWI gradient std dev = 0.116690690 at pt 13 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 = 0.26904 NET REACTION COORDINATE UP TO THIS POINT = 0.26904 # 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 3.059172 0.272611 -0.576841 2 6 0 2.184200 1.198867 -0.126002 3 6 0 0.936641 0.822509 0.538641 4 6 0 0.632548 -0.607092 0.670847 5 6 0 1.614378 -1.555932 0.140842 6 6 0 2.765387 -1.141358 -0.434399 7 1 0 0.157968 2.821271 0.634792 8 1 0 3.995674 0.550253 -1.055611 9 1 0 2.381993 2.266305 -0.231748 10 6 0 0.036611 1.777957 0.899487 11 6 0 -0.563602 -1.049825 1.153078 12 1 0 1.383890 -2.614925 0.251461 13 1 0 3.504703 -1.849437 -0.808919 14 1 0 -1.201489 -0.461277 1.803504 15 8 0 -1.435841 1.183021 -0.561396 16 8 0 -3.209855 -0.656530 -0.151145 17 16 0 -1.949227 -0.164149 -0.598129 18 1 0 -0.819598 1.599886 1.538856 19 1 0 -0.825941 -2.099570 1.174437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351585 0.000000 3 C 2.460046 1.462805 0.000000 4 C 2.866899 2.510793 1.467553 0.000000 5 C 2.438456 2.825743 2.504906 1.464648 0.000000 6 C 1.451174 2.430954 2.854451 2.460897 1.351886 7 H 4.047309 2.704925 2.147237 3.461243 4.639508 8 H 1.087815 2.136893 3.460267 3.953571 3.396776 9 H 2.133653 1.090747 2.183366 3.483051 3.916319 10 C 3.685307 2.449308 1.361303 2.468983 3.765596 11 C 4.226813 3.774000 2.476670 1.363574 2.454458 12 H 3.439551 3.915096 3.478283 2.184443 1.089415 13 H 2.180699 3.391498 3.943369 3.461561 2.135771 14 H 4.935369 4.235796 2.796352 2.160525 3.448453 15 O 4.586308 3.646164 2.639834 3.000194 4.159188 16 O 6.351788 5.704293 4.456096 3.929653 4.916036 17 S 5.027451 4.377891 3.254839 2.910680 3.896463 18 H 4.613316 3.457654 2.165437 2.780812 4.223490 19 H 4.877327 4.650997 3.471236 2.146691 2.705368 6 7 8 9 10 6 C 0.000000 7 H 4.862534 0.000000 8 H 2.181984 4.768960 0.000000 9 H 3.435145 2.450544 2.495507 0.000000 10 C 4.212822 1.083188 4.582995 2.649338 0.000000 11 C 3.689259 3.971734 5.312773 4.646611 2.901882 12 H 2.133152 5.585880 4.306762 5.005607 4.640313 13 H 1.090059 5.924564 2.461792 4.304990 5.301349 14 H 4.605087 3.740205 6.017328 4.941993 2.713726 15 O 4.803039 2.579720 5.490537 3.982214 2.157833 16 O 6.001567 4.904592 7.361659 6.310168 4.191670 17 S 4.817606 3.856566 6.005123 4.980041 3.155659 18 H 4.925471 1.806862 5.569545 3.718781 1.083326 19 H 4.050205 5.047175 5.936552 5.597237 3.981810 11 12 13 14 15 11 C 0.000000 12 H 2.656158 0.000000 13 H 4.586929 2.491631 0.000000 14 H 1.084594 3.705566 5.558776 0.000000 15 O 2.947172 4.799585 5.802245 2.889878 0.000000 16 O 2.976295 5.009979 6.851349 2.809325 2.588316 17 S 2.402312 4.223478 5.712265 2.532832 1.442145 18 H 2.689856 4.927207 6.009114 2.112882 2.228136 19 H 1.082239 2.449659 4.769774 1.794649 3.763044 16 17 18 19 16 O 0.000000 17 S 1.425278 0.000000 18 H 3.696058 2.992422 0.000000 19 H 3.085868 2.854753 3.717366 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9829926 0.6853473 0.5890002 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5835626594 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= 0.000387 0.000087 0.000346 Rot= 1.000000 -0.000050 -0.000037 0.000034 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.422683440263E-02 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=8.70D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=4.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.34D-05 Max=6.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.51D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.83D-06 Max=1.98D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.06D-07 Max=4.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.02D-07 Max=1.00D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.32D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.37D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000119211 -0.000097670 -0.000187577 2 6 0.000333040 0.000066229 0.000061601 3 6 0.000529384 0.000120239 0.000420406 4 6 0.000352167 0.000020178 0.000342635 5 6 0.000026522 -0.000081727 -0.000084362 6 6 0.000044215 -0.000074408 -0.000188045 7 1 0.000282884 0.000045533 0.000366973 8 1 -0.000000911 -0.000018252 -0.000038686 9 1 0.000038464 0.000001843 -0.000009064 10 6 0.001745476 0.000798279 0.002072847 11 6 0.001171383 -0.000416880 0.002065121 12 1 -0.000000161 -0.000007937 -0.000022861 13 1 -0.000004127 -0.000004963 -0.000028409 14 1 0.000065572 -0.000028227 -0.000000780 15 8 -0.002051908 -0.000010036 -0.002292692 16 8 -0.000258504 -0.000709757 -0.000192719 17 16 -0.002645089 0.000350012 -0.002447632 18 1 0.000126813 0.000085857 -0.000061968 19 1 0.000125570 -0.000038310 0.000225209 ------------------------------------------------------------------- Cartesian Forces: Max 0.002645089 RMS 0.000819139 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 = 0.000002056 at pt 18 Maximum DWI gradient std dev = 0.039332976 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 = 0.26907 NET REACTION COORDINATE UP TO THIS POINT = 0.53811 # 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 3.059915 0.272477 -0.578175 2 6 0 2.187428 1.199059 -0.125779 3 6 0 0.939318 0.824824 0.542249 4 6 0 0.633748 -0.607634 0.674007 5 6 0 1.615205 -1.556525 0.139874 6 6 0 2.765279 -1.142414 -0.435704 7 1 0 0.180888 2.828131 0.663001 8 1 0 3.995774 0.548731 -1.059141 9 1 0 2.385494 2.266424 -0.232110 10 6 0 0.051291 1.782764 0.914450 11 6 0 -0.553454 -1.052586 1.167989 12 1 0 1.383759 -2.615461 0.249601 13 1 0 3.504230 -1.850077 -0.811590 14 1 0 -1.200096 -0.459010 1.804379 15 8 0 -1.447518 1.182011 -0.573936 16 8 0 -3.211420 -0.660689 -0.152209 17 16 0 -1.956379 -0.162637 -0.604919 18 1 0 -0.817369 1.603348 1.535725 19 1 0 -0.816055 -2.102036 1.192180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350722 0.000000 3 C 2.461173 1.464272 0.000000 4 C 2.868596 2.513507 1.470601 0.000000 5 C 2.438859 2.826881 2.507898 1.465930 0.000000 6 C 1.452248 2.431555 2.856668 2.461884 1.351092 7 H 4.044835 2.702269 2.145470 3.465499 4.642859 8 H 1.087877 2.136400 3.461589 3.955275 3.396594 9 H 2.133174 1.090782 2.183866 3.485667 3.917482 10 C 3.682488 2.446604 1.358225 2.472058 3.767844 11 C 4.226266 3.775735 2.478828 1.360680 2.452358 12 H 3.440188 3.916293 3.481196 2.184950 1.089473 13 H 2.181085 3.391391 3.945472 3.462705 2.135386 14 H 4.935517 4.236746 2.796121 2.159355 3.449787 15 O 4.598285 3.662508 2.659030 3.015271 4.170057 16 O 6.354674 5.710246 4.462919 3.933289 4.917737 17 S 5.035201 4.388043 3.267435 2.922744 3.905618 18 H 4.612279 3.457289 2.163109 2.781499 4.224998 19 H 4.878075 4.653510 3.474227 2.145617 2.704802 6 7 8 9 10 6 C 0.000000 7 H 4.863277 0.000000 8 H 2.182375 4.766005 0.000000 9 H 3.435967 2.444796 2.495487 0.000000 10 C 4.212519 1.082966 4.580049 2.645190 0.000000 11 C 3.686990 3.981738 5.312231 4.649035 2.910190 12 H 2.132629 5.590214 4.306685 5.006828 4.643477 13 H 1.090011 5.924918 2.461133 4.304991 5.300899 14 H 4.605346 3.743682 6.017670 4.942846 2.717258 15 O 4.813494 2.625154 5.501445 3.998097 2.196048 16 O 6.002779 4.933983 7.364025 6.316630 4.213491 17 S 4.825210 3.888473 6.011696 4.989106 3.181792 18 H 4.925556 1.805064 5.568832 3.717962 1.082932 19 H 4.049301 5.057714 5.937063 5.600175 3.990124 11 12 13 14 15 11 C 0.000000 12 H 2.653076 0.000000 13 H 4.584706 2.491653 0.000000 14 H 1.084191 3.707280 5.559590 0.000000 15 O 2.971040 4.807821 5.811183 2.900095 0.000000 16 O 2.993541 5.009816 6.851961 2.813243 2.585488 17 S 2.429693 4.231202 5.719127 2.542541 1.438046 18 H 2.694228 4.929242 6.009346 2.114704 2.241714 19 H 1.082076 2.447702 4.769008 1.794940 3.781914 16 17 18 19 16 O 0.000000 17 S 1.424124 0.000000 18 H 3.702224 2.999733 0.000000 19 H 3.102037 2.879440 3.721275 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9685757 0.6823450 0.5874017 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1937833236 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= 0.000414 0.000091 0.000380 Rot= 1.000000 -0.000052 -0.000043 0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.470298552091E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.25D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.56D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.07D-06 Max=8.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.42D-08 Max=8.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.92D-08 Max=1.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.95D-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 0.000154470 -0.000112958 -0.000238235 2 6 0.000470241 0.000047750 0.000109284 3 6 0.000626102 0.000189260 0.000554374 4 6 0.000398965 0.000031788 0.000458233 5 6 0.000061182 -0.000076407 -0.000105779 6 6 0.000032316 -0.000112182 -0.000254697 7 1 0.000328534 0.000044424 0.000426592 8 1 -0.000001226 -0.000022657 -0.000050352 9 1 0.000051194 0.000000175 -0.000003814 10 6 0.002110614 0.000853302 0.002414646 11 6 0.001459479 -0.000392920 0.002448781 12 1 -0.000002724 -0.000006317 -0.000027054 13 1 -0.000008985 -0.000008767 -0.000040829 14 1 0.000072582 -0.000012535 0.000022786 15 8 -0.002432247 0.000012111 -0.002714652 16 8 -0.000340281 -0.000960074 -0.000237817 17 16 -0.003260951 0.000472584 -0.002992746 18 1 0.000128437 0.000088307 -0.000042138 19 1 0.000152297 -0.000034881 0.000273417 ------------------------------------------------------------------- Cartesian Forces: Max 0.003260951 RMS 0.000986328 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 = 0.000001379 at pt 14 Maximum DWI gradient std dev = 0.021738765 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 = 0.26910 NET REACTION COORDINATE UP TO THIS POINT = 0.80721 # 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 3.060803 0.272136 -0.579631 2 6 0 2.190907 1.199149 -0.125200 3 6 0 0.942484 0.826916 0.546043 4 6 0 0.635380 -0.607883 0.677291 5 6 0 1.615998 -1.556970 0.139007 6 6 0 2.765178 -1.143452 -0.437277 7 1 0 0.203857 2.834453 0.691423 8 1 0 3.995865 0.547104 -1.063000 9 1 0 2.389435 2.266410 -0.232006 10 6 0 0.065433 1.787193 0.929136 11 6 0 -0.543460 -1.054699 1.182948 12 1 0 1.383453 -2.615819 0.247712 13 1 0 3.503422 -1.850891 -0.814835 14 1 0 -1.197636 -0.456636 1.806623 15 8 0 -1.458991 1.181483 -0.586394 16 8 0 -3.213107 -0.665395 -0.153320 17 16 0 -1.963882 -0.161168 -0.611898 18 1 0 -0.813999 1.606981 1.534193 19 1 0 -0.805663 -2.103997 1.210943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350030 0.000000 3 C 2.462153 1.465498 0.000000 4 C 2.870011 2.515755 1.473156 0.000000 5 C 2.439166 2.827811 2.510420 1.467013 0.000000 6 C 1.453117 2.432069 2.858580 2.462749 1.350450 7 H 4.042671 2.699900 2.144041 3.469307 4.645847 8 H 1.087931 2.136003 3.462723 3.956699 3.396427 9 H 2.132770 1.090810 2.184301 3.487849 3.918429 10 C 3.680219 2.444393 1.355770 2.474804 3.769878 11 C 4.225860 3.777281 2.480757 1.358307 2.450582 12 H 3.440681 3.917273 3.483659 2.185396 1.089521 13 H 2.181393 3.391318 3.947282 3.463693 2.135081 14 H 4.935547 4.237427 2.795833 2.158290 3.450828 15 O 4.610369 3.678963 2.678659 3.030697 4.181015 16 O 6.357881 5.716702 4.470462 3.937521 4.919412 17 S 5.043437 4.398819 3.280869 2.935596 3.915056 18 H 4.611307 3.456786 2.161059 2.782194 4.226347 19 H 4.878701 4.655694 3.476832 2.144702 2.704206 6 7 8 9 10 6 C 0.000000 7 H 4.863955 0.000000 8 H 2.182682 4.763328 0.000000 9 H 3.436638 2.439701 2.495433 0.000000 10 C 4.212408 1.082784 4.577633 2.641757 0.000000 11 C 3.685118 3.990687 5.311830 4.651208 2.917452 12 H 2.132191 5.594085 4.306593 5.007823 4.646292 13 H 1.089965 5.925233 2.460582 4.304977 5.300647 14 H 4.605507 3.746882 6.017864 4.943487 2.720313 15 O 4.824019 2.670242 5.512264 4.014105 2.233290 16 O 6.004087 4.963684 7.366611 6.323776 4.235059 17 S 4.833154 3.920648 6.018615 4.998882 3.207650 18 H 4.925655 1.803602 5.568083 3.717027 1.082577 19 H 4.048479 5.067279 5.937493 5.602786 3.997447 11 12 13 14 15 11 C 0.000000 12 H 2.650426 0.000000 13 H 4.582828 2.491663 0.000000 14 H 1.083787 3.708679 5.560210 0.000000 15 O 2.994876 4.816090 5.820053 2.911748 0.000000 16 O 3.010678 5.009326 6.852354 2.819056 2.583686 17 S 2.457126 4.238973 5.726059 2.554150 1.434669 18 H 2.698352 4.931112 6.009570 2.116580 2.256979 19 H 1.081924 2.445814 4.768234 1.795070 3.801531 16 17 18 19 16 O 0.000000 17 S 1.423061 0.000000 18 H 3.710406 3.009035 0.000000 19 H 3.118745 2.904962 3.725039 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9542668 0.6792359 0.5857569 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.7982310890 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= 0.000442 0.000091 0.000421 Rot= 1.000000 -0.000054 -0.000049 0.000038 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.523859497781E-02 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=9.77D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=3.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=6.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=2.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.67D-06 Max=7.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.50D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.95D-08 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.53D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.48D-09 Max=2.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000182660 -0.000131717 -0.000270923 2 6 0.000570098 0.000024985 0.000166066 3 6 0.000702368 0.000219788 0.000641100 4 6 0.000443137 0.000055141 0.000536832 5 6 0.000080006 -0.000058189 -0.000107313 6 6 0.000017928 -0.000134597 -0.000314018 7 1 0.000340926 0.000033750 0.000444768 8 1 -0.000001211 -0.000025514 -0.000057728 9 1 0.000061335 -0.000001779 0.000004138 10 6 0.002239722 0.000822429 0.002518617 11 6 0.001588568 -0.000302234 0.002599586 12 1 -0.000005557 -0.000003707 -0.000028427 13 1 -0.000014828 -0.000012036 -0.000051974 14 1 0.000079569 0.000001395 0.000045907 15 8 -0.002579708 0.000055771 -0.002873736 16 8 -0.000384556 -0.001146526 -0.000267256 17 16 -0.003613630 0.000543755 -0.003268337 18 1 0.000127343 0.000085167 -0.000015492 19 1 0.000165831 -0.000025882 0.000298190 ------------------------------------------------------------------- Cartesian Forces: Max 0.003613630 RMS 0.001063156 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 = 0.000000926 at pt 33 Maximum DWI gradient std dev = 0.015065369 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 = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 1.07633 # 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 3.061832 0.271612 -0.581196 2 6 0 2.194674 1.199146 -0.124263 3 6 0 0.946123 0.828837 0.550048 4 6 0 0.637416 -0.607865 0.680753 5 6 0 1.616766 -1.557277 0.138243 6 6 0 2.765041 -1.144490 -0.439139 7 1 0 0.226473 2.840130 0.719543 8 1 0 3.995978 0.545359 -1.067128 9 1 0 2.393873 2.266275 -0.231348 10 6 0 0.079100 1.791230 0.943517 11 6 0 -0.533605 -1.056138 1.197874 12 1 0 1.382977 -2.616006 0.245840 13 1 0 3.502238 -1.851878 -0.818703 14 1 0 -1.194250 -0.454008 1.810035 15 8 0 -1.470327 1.181324 -0.598739 16 8 0 -3.214868 -0.670633 -0.154492 17 16 0 -1.971710 -0.159705 -0.619033 18 1 0 -0.809618 1.610620 1.534165 19 1 0 -0.794978 -2.105366 1.230391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349470 0.000000 3 C 2.463013 1.466528 0.000000 4 C 2.871200 2.517617 1.475296 0.000000 5 C 2.439394 2.828561 2.512546 1.467933 0.000000 6 C 1.453826 2.432508 2.860240 2.463516 1.349925 7 H 4.040850 2.697898 2.142877 3.472614 4.648442 8 H 1.087978 2.135680 3.463702 3.957898 3.396270 9 H 2.132427 1.090831 2.184671 3.489664 3.919190 10 C 3.678408 2.442616 1.353791 2.477180 3.771656 11 C 4.225539 3.778606 2.482419 1.356338 2.449092 12 H 3.441058 3.918063 3.485733 2.185782 1.089561 13 H 2.181645 3.391271 3.948852 3.464556 2.134840 14 H 4.935458 4.237834 2.795435 2.157301 3.451652 15 O 4.622591 3.695630 2.698739 3.046453 4.192042 16 O 6.361357 5.723647 4.478687 3.942292 4.921028 17 S 5.052129 4.410218 3.295105 2.949208 3.924772 18 H 4.610403 3.456221 2.159236 2.782785 4.227470 19 H 4.879227 4.657565 3.479059 2.143913 2.703645 6 7 8 9 10 6 C 0.000000 7 H 4.864572 0.000000 8 H 2.182926 4.761023 0.000000 9 H 3.437188 2.435391 2.495360 0.000000 10 C 4.212419 1.082623 4.575678 2.638968 0.000000 11 C 3.683569 3.998427 5.311511 4.653089 2.923630 12 H 2.131820 5.597439 4.306494 5.008622 4.648719 13 H 1.089921 5.925519 2.460130 4.304956 5.300522 14 H 4.605598 3.749529 6.017912 4.943866 2.722750 15 O 4.834586 2.714523 5.523073 4.030402 2.269639 16 O 6.005404 4.993218 7.369386 6.331613 4.256362 17 S 4.841381 3.952569 6.025877 5.009391 3.233192 18 H 4.925723 1.802440 5.567339 3.716084 1.082268 19 H 4.047758 5.075653 5.937861 5.605060 4.003720 11 12 13 14 15 11 C 0.000000 12 H 2.648178 0.000000 13 H 4.581246 2.491669 0.000000 14 H 1.083399 3.709858 5.560693 0.000000 15 O 3.018526 4.824352 5.828817 2.924503 0.000000 16 O 3.027653 5.008486 6.852447 2.826516 2.582735 17 S 2.484530 4.246804 5.733012 2.567378 1.431836 18 H 2.702012 4.932709 6.009741 2.118190 2.273788 19 H 1.081782 2.444091 4.767506 1.795102 3.821537 16 17 18 19 16 O 0.000000 17 S 1.422072 0.000000 18 H 3.720337 3.020061 0.000000 19 H 3.135639 2.930984 3.728410 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9401516 0.6760339 0.5840738 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.4000220438 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= 0.000461 0.000091 0.000451 Rot= 1.000000 -0.000055 -0.000054 0.000040 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.579388037858E-02 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=3.04D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.73D-05 Max=6.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.49D-05 Max=2.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.32D-06 Max=6.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.26D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.40D-07 Max=3.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.56D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.93D-09 Max=2.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000203855 -0.000150147 -0.000288844 2 6 0.000640483 0.000003713 0.000222614 3 6 0.000761743 0.000225662 0.000693525 4 6 0.000484214 0.000083196 0.000588960 5 6 0.000087783 -0.000036379 -0.000096392 6 6 0.000000309 -0.000146554 -0.000364996 7 1 0.000331532 0.000022114 0.000434123 8 1 -0.000000810 -0.000027345 -0.000061423 9 1 0.000069457 -0.000003603 0.000013256 10 6 0.002221524 0.000746844 0.002476299 11 6 0.001609265 -0.000184455 0.002597081 12 1 -0.000008175 -0.000000938 -0.000027726 13 1 -0.000021031 -0.000014576 -0.000061642 14 1 0.000085540 0.000013344 0.000064543 15 8 -0.002586983 0.000103069 -0.002864391 16 8 -0.000398432 -0.001275607 -0.000286657 17 16 -0.003775406 0.000577421 -0.003353687 18 1 0.000126506 0.000078616 0.000010852 19 1 0.000168628 -0.000014374 0.000304505 ------------------------------------------------------------------- Cartesian Forces: Max 0.003775406 RMS 0.001080559 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 = 0.000000610 at pt 67 Maximum DWI gradient std dev = 0.011743239 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 = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 1.34546 # 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 3.062997 0.270918 -0.582859 2 6 0 2.198762 1.199058 -0.122968 3 6 0 0.950233 0.830627 0.554289 4 6 0 0.639844 -0.607602 0.684443 5 6 0 1.617512 -1.557463 0.137588 6 6 0 2.764830 -1.145544 -0.441308 7 1 0 0.248433 2.845133 0.746941 8 1 0 3.996140 0.543480 -1.071470 9 1 0 2.398868 2.266031 -0.230069 10 6 0 0.092338 1.794881 0.957568 11 6 0 -0.523889 -1.056894 1.212693 12 1 0 1.382338 -2.616037 0.244030 13 1 0 3.500636 -1.853035 -0.823249 14 1 0 -1.190047 -0.451014 1.814442 15 8 0 -1.481592 1.181459 -0.610941 16 8 0 -3.216667 -0.676391 -0.155743 17 16 0 -1.979840 -0.158227 -0.626291 18 1 0 -0.804320 1.614143 1.535555 19 1 0 -0.784201 -2.106082 1.250211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349017 0.000000 3 C 2.463768 1.467393 0.000000 4 C 2.872198 2.519158 1.477086 0.000000 5 C 2.439559 2.829161 2.514334 1.468715 0.000000 6 C 1.454409 2.432886 2.861683 2.464196 1.349494 7 H 4.039396 2.696310 2.141932 3.475411 4.650649 8 H 1.088019 2.135417 3.464548 3.958906 3.396123 9 H 2.132136 1.090845 2.184981 3.491169 3.919795 10 C 3.676982 2.441226 1.352185 2.479170 3.773160 11 C 4.225263 3.779701 2.483801 1.354691 2.447861 12 H 3.441347 3.918697 3.487473 2.186109 1.089594 13 H 2.181855 3.391245 3.950216 3.465309 2.134649 14 H 4.935243 4.237963 2.794887 2.156368 3.452313 15 O 4.634993 3.712604 2.719304 3.062556 4.203146 16 O 6.365061 5.731078 4.487572 3.947572 4.922563 17 S 5.061250 4.422247 3.310125 2.963563 3.934757 18 H 4.609563 3.455646 2.157599 2.783190 4.228317 19 H 4.879673 4.659146 3.480924 2.143232 2.703172 6 7 8 9 10 6 C 0.000000 7 H 4.865151 0.000000 8 H 2.183124 4.759153 0.000000 9 H 3.437644 2.431929 2.495279 0.000000 10 C 4.212502 1.082477 4.574131 2.636768 0.000000 11 C 3.682289 4.004899 5.311239 4.654665 2.928727 12 H 2.131506 5.600271 4.306396 5.009260 4.650746 13 H 1.089877 5.925800 2.459760 4.304935 5.300481 14 H 4.605631 3.751448 6.017811 4.943953 2.724480 15 O 4.845185 2.757651 5.533954 4.047138 2.305160 16 O 6.006659 5.022239 7.372328 6.340158 4.277401 17 S 4.849835 3.983859 6.033482 5.020667 3.258398 18 H 4.925717 1.801537 5.566625 3.715211 1.082002 19 H 4.047158 5.082729 5.938185 5.607007 4.008924 11 12 13 14 15 11 C 0.000000 12 H 2.646307 0.000000 13 H 4.579924 2.491674 0.000000 14 H 1.083032 3.710888 5.561078 0.000000 15 O 3.041885 4.832603 5.837450 2.938103 0.000000 16 O 3.044413 5.007284 6.852169 2.835421 2.582499 17 S 2.511823 4.254707 5.739928 2.581990 1.429421 18 H 2.705054 4.933957 6.009819 2.119301 2.292020 19 H 1.081649 2.442611 4.766875 1.795082 3.841636 16 17 18 19 16 O 0.000000 17 S 1.421145 0.000000 18 H 3.731816 3.032609 0.000000 19 H 3.152398 2.957186 3.731206 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9262828 0.6727506 0.5823564 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0012003452 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= 0.000473 0.000092 0.000472 Rot= 1.000000 -0.000054 -0.000059 0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.634363336383E-02 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.84D-03 Max=8.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=2.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.59D-05 Max=6.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.45D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.02D-06 Max=6.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=1.08D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.26D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=9.73D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.67D-09 Max=2.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000217904 -0.000164845 -0.000294640 2 6 0.000688473 -0.000014113 0.000272718 3 6 0.000803235 0.000219383 0.000721549 4 6 0.000517263 0.000109141 0.000622818 5 6 0.000089118 -0.000016064 -0.000078837 6 6 -0.000020485 -0.000152217 -0.000406307 7 1 0.000308852 0.000012247 0.000404760 8 1 -0.000000091 -0.000028437 -0.000062167 9 1 0.000075822 -0.000005150 0.000022402 10 6 0.002121423 0.000653865 0.002346956 11 6 0.001562279 -0.000063948 0.002495560 12 1 -0.000010329 0.000001561 -0.000025595 13 1 -0.000027139 -0.000016304 -0.000069638 14 1 0.000089244 0.000023522 0.000077799 15 8 -0.002516265 0.000142047 -0.002750625 16 8 -0.000389235 -0.001354090 -0.000299201 17 16 -0.003797710 0.000585954 -0.003308299 18 1 0.000124352 0.000069970 0.000033894 19 1 0.000163289 -0.000002522 0.000296854 ------------------------------------------------------------------- Cartesian Forces: Max 0.003797710 RMS 0.001059908 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= -0.0000092916 Current lowest Hessian eigenvalue = 0.0000445929 Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000389 at pt 33 Maximum DWI gradient std dev = 0.009882508 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 = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 1.61458 # 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 3.064295 0.270067 -0.584605 2 6 0 2.203196 1.198896 -0.121315 3 6 0 0.954809 0.832319 0.558782 4 6 0 0.642656 -0.607114 0.688397 5 6 0 1.618241 -1.557545 0.137048 6 6 0 2.764512 -1.146625 -0.443799 7 1 0 0.269533 2.849489 0.773280 8 1 0 3.996375 0.541453 -1.075973 9 1 0 2.404464 2.265689 -0.228121 10 6 0 0.105197 1.798175 0.971260 11 6 0 -0.514324 -1.056980 1.227332 12 1 0 1.381546 -2.615925 0.242318 13 1 0 3.498577 -1.854356 -0.828514 14 1 0 -1.185132 -0.447594 1.819688 15 8 0 -1.492855 1.181837 -0.622973 16 8 0 -3.218471 -0.682647 -0.157082 17 16 0 -1.988242 -0.156728 -0.633640 18 1 0 -0.798191 1.617482 1.538253 19 1 0 -0.773517 -2.106116 1.270097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348649 0.000000 3 C 2.464426 1.468121 0.000000 4 C 2.873033 2.520434 1.478583 0.000000 5 C 2.439677 2.829645 2.515840 1.469377 0.000000 6 C 1.454893 2.433216 2.862937 2.464794 1.349139 7 H 4.038312 2.695145 2.141165 3.477719 4.652499 8 H 1.088055 2.135204 3.465278 3.959752 3.395988 9 H 2.131892 1.090854 2.185238 3.492416 3.920282 10 C 3.675880 2.440175 1.350873 2.480784 3.774397 11 C 4.225007 3.780574 2.484907 1.353304 2.446858 12 H 3.441569 3.919209 3.488931 2.186383 1.089622 13 H 2.182033 3.391238 3.951401 3.465966 2.134496 14 H 4.934906 4.237828 2.794174 2.155475 3.452849 15 O 4.647624 3.729979 2.740396 3.079033 4.214351 16 O 6.368955 5.738985 4.497094 3.953333 4.923996 17 S 5.070768 4.434900 3.325903 2.978633 3.944992 18 H 4.608780 3.455098 2.156120 2.783365 4.228866 19 H 4.880059 4.660467 3.482453 2.142645 2.702820 6 7 8 9 10 6 C 0.000000 7 H 4.865709 0.000000 8 H 2.183286 4.757743 0.000000 9 H 3.438028 2.429312 2.495200 0.000000 10 C 4.212624 1.082341 4.572940 2.635093 0.000000 11 C 3.681233 4.010124 5.310989 4.655942 2.932796 12 H 2.131242 5.602611 4.306304 5.009773 4.652388 13 H 1.089836 5.926098 2.459459 4.304919 5.300491 14 H 4.605616 3.752569 6.017564 4.943746 2.725483 15 O 4.855822 2.799392 5.544993 4.064448 2.339919 16 O 6.007792 5.050517 7.375417 6.349419 4.298186 17 S 4.858457 4.014263 6.041419 5.032734 3.283266 18 H 4.925613 1.800850 5.565957 3.714465 1.081776 19 H 4.046692 5.088497 5.938479 5.608645 4.013095 11 12 13 14 15 11 C 0.000000 12 H 2.644785 0.000000 13 H 4.578830 2.491684 0.000000 14 H 1.082691 3.711818 5.561393 0.000000 15 O 3.064874 4.840858 5.845948 2.952344 0.000000 16 O 3.060905 5.005721 6.851457 2.845582 2.582848 17 S 2.538918 4.262678 5.746747 2.597770 1.427332 18 H 2.707397 4.934819 6.009781 2.119780 2.311545 19 H 1.081525 2.441421 4.766376 1.795041 3.861579 16 17 18 19 16 O 0.000000 17 S 1.420269 0.000000 18 H 3.744663 3.046499 0.000000 19 H 3.168738 2.983268 3.733322 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9126923 0.6693978 0.5806069 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6032064008 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= 0.000480 0.000092 0.000484 Rot= 1.000000 -0.000054 -0.000062 0.000044 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.687256022218E-02 A.U. after 14 cycles NFock= 13 Conv=0.68D-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=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=8.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=2.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.41D-05 Max=2.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.77D-06 Max=6.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=9.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.14D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=7.03D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.16D-08 Max=9.48D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=1.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000225440 -0.000174903 -0.000290999 2 6 0.000718620 -0.000028152 0.000313720 3 6 0.000827815 0.000207486 0.000731654 4 6 0.000540587 0.000130129 0.000642329 5 6 0.000086795 0.000000716 -0.000058398 6 6 -0.000042863 -0.000153832 -0.000437205 7 1 0.000279686 0.000005451 0.000365137 8 1 0.000000790 -0.000028968 -0.000060749 9 1 0.000080572 -0.000006432 0.000030774 10 6 0.001980234 0.000560807 0.002170338 11 6 0.001474832 0.000044674 0.002334601 12 1 -0.000011944 0.000003620 -0.000022604 13 1 -0.000032805 -0.000017222 -0.000075792 14 1 0.000090506 0.000031764 0.000086048 15 8 -0.002406070 0.000170897 -0.002576426 16 8 -0.000364427 -0.001389840 -0.000306468 17 16 -0.003720927 0.000574937 -0.003177726 18 1 0.000120707 0.000060720 0.000052186 19 1 0.000152453 0.000008149 0.000279580 ------------------------------------------------------------------- Cartesian Forces: Max 0.003720927 RMS 0.001015903 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 = 0.000000235 at pt 33 Maximum DWI gradient std dev = 0.008541314 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 = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 1.88371 # 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 3.065720 0.269069 -0.586420 2 6 0 2.207992 1.198668 -0.119306 3 6 0 0.959844 0.833940 0.563540 4 6 0 0.645837 -0.606422 0.692638 5 6 0 1.618953 -1.557538 0.136631 6 6 0 2.764061 -1.147739 -0.446614 7 1 0 0.289670 2.853269 0.798316 8 1 0 3.996700 0.539267 -1.080589 9 1 0 2.410696 2.265255 -0.225477 10 6 0 0.117726 1.801161 0.984567 11 6 0 -0.504924 -1.056431 1.241721 12 1 0 1.380611 -2.615688 0.240736 13 1 0 3.496036 -1.855833 -0.834519 14 1 0 -1.179600 -0.443728 1.825635 15 8 0 -1.504186 1.182419 -0.634807 16 8 0 -3.220252 -0.689371 -0.158519 17 16 0 -1.996880 -0.155212 -0.641052 18 1 0 -0.791318 1.620618 1.542128 19 1 0 -0.763083 -2.105473 1.289773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348350 0.000000 3 C 2.464995 1.468734 0.000000 4 C 2.873727 2.521493 1.479835 0.000000 5 C 2.439761 2.830042 2.517110 1.469938 0.000000 6 C 1.455298 2.433510 2.864029 2.465317 1.348844 7 H 4.037578 2.694382 2.140547 3.479581 4.654034 8 H 1.088087 2.135030 3.465904 3.960457 3.395865 9 H 2.131688 1.090858 2.185448 3.493450 3.920680 10 C 3.675048 2.439415 1.349794 2.482052 3.775386 11 C 4.224755 3.781241 2.485755 1.352129 2.446056 12 H 3.441744 3.919630 3.490155 2.186608 1.089645 13 H 2.182186 3.391248 3.952432 3.466535 2.134374 14 H 4.934454 4.237456 2.793303 2.154617 3.453289 15 O 4.660535 3.747835 2.762049 3.095910 4.225692 16 O 6.373002 5.747352 4.507221 3.959544 4.925315 17 S 5.080642 4.448164 3.342407 2.994374 3.955447 18 H 4.608051 3.454600 2.154776 2.783299 4.229125 19 H 4.880398 4.661559 3.483682 2.142143 2.702603 6 7 8 9 10 6 C 0.000000 7 H 4.866264 0.000000 8 H 2.183418 4.756781 0.000000 9 H 3.438357 2.427481 2.495127 0.000000 10 C 4.212764 1.082213 4.572055 2.633876 0.000000 11 C 3.680364 4.014193 5.310744 4.656943 2.935925 12 H 2.131022 5.604510 4.306224 5.010193 4.653678 13 H 1.089796 5.926430 2.459211 4.304912 5.300534 14 H 4.605562 3.752909 6.017184 4.943266 2.725799 15 O 4.866516 2.839630 5.556268 4.082449 2.373986 16 O 6.008752 5.077931 7.378629 6.359393 4.318737 17 S 4.867183 4.043643 6.049670 5.045602 3.307808 18 H 4.925404 1.800338 5.565346 3.713876 1.081587 19 H 4.046360 5.093028 5.938754 5.610002 4.016312 11 12 13 14 15 11 C 0.000000 12 H 2.643576 0.000000 13 H 4.577937 2.491702 0.000000 14 H 1.082380 3.712680 5.561657 0.000000 15 O 3.087447 4.849148 5.854322 2.967067 0.000000 16 O 3.077078 5.003802 6.850265 2.856828 2.583666 17 S 2.565729 4.270706 5.753406 2.614524 1.425498 18 H 2.709033 4.935299 6.009622 2.119591 2.332218 19 H 1.081408 2.440537 4.766029 1.795001 3.881169 16 17 18 19 16 O 0.000000 17 S 1.419437 0.000000 18 H 3.758719 3.061573 0.000000 19 H 3.184426 3.008963 3.734733 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8993967 0.6659876 0.5788262 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2070003306 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= 0.000482 0.000093 0.000488 Rot= 1.000000 -0.000053 -0.000064 0.000045 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.737209234654E-02 A.U. after 14 cycles NFock= 13 Conv=0.59D-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=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.48D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=9.27D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.86D-08 Max=5.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.14D-08 Max=9.15D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.64D-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 0.000227461 -0.000180517 -0.000280391 2 6 0.000734235 -0.000038918 0.000344840 3 6 0.000837088 0.000193498 0.000728175 4 6 0.000553583 0.000145441 0.000649359 5 6 0.000082481 0.000013640 -0.000037774 6 6 -0.000064863 -0.000152626 -0.000457236 7 1 0.000248873 0.000001733 0.000321664 8 1 0.000001689 -0.000029050 -0.000057885 9 1 0.000083806 -0.000007532 0.000037877 10 6 0.001823576 0.000477558 0.001973074 11 6 0.001365526 0.000133983 0.002142497 12 1 -0.000013043 0.000005220 -0.000019222 13 1 -0.000037772 -0.000017406 -0.000079974 14 1 0.000089619 0.000037901 0.000090117 15 8 -0.002279839 0.000190886 -0.002371719 16 8 -0.000330258 -0.001390919 -0.000309299 17 16 -0.003576449 0.000548233 -0.002995892 18 1 0.000115829 0.000052081 0.000065303 19 1 0.000138454 0.000016793 0.000256486 ------------------------------------------------------------------- Cartesian Forces: Max 0.003576449 RMS 0.000958618 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 = 0.000000130 at pt 33 Maximum DWI gradient std dev = 0.007515223 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 = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 2.15284 # 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 3.067266 0.267933 -0.588285 2 6 0 2.213158 1.198379 -0.116947 3 6 0 0.965320 0.835513 0.568563 4 6 0 0.649367 -0.605546 0.697169 5 6 0 1.619649 -1.557456 0.136339 6 6 0 2.763458 -1.148892 -0.449745 7 1 0 0.308835 2.856568 0.821907 8 1 0 3.997127 0.536917 -1.085278 9 1 0 2.417582 2.264736 -0.222129 10 6 0 0.129978 1.803901 0.997467 11 6 0 -0.495711 -1.055299 1.255798 12 1 0 1.379542 -2.615338 0.239307 13 1 0 3.493002 -1.857453 -0.841253 14 1 0 -1.173544 -0.439435 1.832161 15 8 0 -1.515654 1.183183 -0.646413 16 8 0 -3.221988 -0.696526 -0.160056 17 16 0 -2.005717 -0.153694 -0.648498 18 1 0 -0.783782 1.623578 1.547027 19 1 0 -0.753019 -2.104187 1.309001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348106 0.000000 3 C 2.465486 1.469250 0.000000 4 C 2.874299 2.522374 1.480884 0.000000 5 C 2.439820 2.830377 2.518187 1.470411 0.000000 6 C 1.455639 2.433776 2.864981 2.465769 1.348599 7 H 4.037154 2.693971 2.140051 3.481057 4.655303 8 H 1.088116 2.134887 3.466440 3.961039 3.395754 9 H 2.131520 1.090857 2.185621 3.494311 3.921013 10 C 3.674435 2.438896 1.348900 2.483018 3.776160 11 C 4.224498 3.781727 2.486377 1.351128 2.445423 12 H 3.441885 3.919983 3.491183 2.186791 1.089664 13 H 2.182318 3.391273 3.953331 3.467027 2.134277 14 H 4.933903 4.236886 2.792295 2.153788 3.453651 15 O 4.673779 3.766245 2.784290 3.113210 4.237207 16 O 6.377168 5.756156 4.517917 3.966170 4.926509 17 S 5.090830 4.462012 3.359587 3.010724 3.966081 18 H 4.607375 3.454164 2.153554 2.783015 4.229125 19 H 4.880699 4.662453 3.484648 2.141716 2.702518 6 7 8 9 10 6 C 0.000000 7 H 4.866824 0.000000 8 H 2.183528 4.756220 0.000000 9 H 3.438647 2.426333 2.495064 0.000000 10 C 4.212912 1.082091 4.571424 2.633044 0.000000 11 C 3.679649 4.017245 5.310497 4.657700 2.938238 12 H 2.130840 5.606032 4.306157 5.010546 4.654663 13 H 1.089758 5.926805 2.459003 4.304914 5.300598 14 H 4.605476 3.752560 6.016689 4.942554 2.725517 15 O 4.877299 2.878358 5.567855 4.101234 2.407434 16 O 6.009502 5.104453 7.381940 6.370061 4.339086 17 S 4.875956 4.071967 6.058205 5.059265 3.332052 18 H 4.925099 1.799966 5.564796 3.713453 1.081429 19 H 4.046156 5.096458 5.939014 5.611110 4.018692 11 12 13 14 15 11 C 0.000000 12 H 2.642640 0.000000 13 H 4.577216 2.491729 0.000000 14 H 1.082100 3.713487 5.561886 0.000000 15 O 3.109580 4.857511 5.862599 2.982157 0.000000 16 O 3.092887 5.001540 6.848567 2.868997 2.584845 17 S 2.592171 4.278769 5.759849 2.632077 1.423869 18 H 2.710015 4.935434 6.009355 2.118783 2.353883 19 H 1.081297 2.439946 4.765833 1.794975 3.900264 16 17 18 19 16 O 0.000000 17 S 1.418646 0.000000 18 H 3.773839 3.077686 0.000000 19 H 3.199288 3.034053 3.735483 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8864023 0.6625321 0.5770143 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8131889502 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= 0.000482 0.000095 0.000486 Rot= 1.000000 -0.000051 -0.000066 0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783814633701E-02 A.U. after 14 cycles NFock= 13 Conv=0.53D-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=1.70D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.45D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.33D-05 Max=2.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=9.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.96D-07 Max=2.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.73D-08 Max=5.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.62D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000225187 -0.000182305 -0.000264860 2 6 0.000737940 -0.000047181 0.000366249 3 6 0.000833011 0.000179298 0.000714087 4 6 0.000556352 0.000155465 0.000644950 5 6 0.000077005 0.000023221 -0.000018922 6 6 -0.000084697 -0.000149380 -0.000466431 7 1 0.000219488 0.000000448 0.000278753 8 1 0.000002509 -0.000028773 -0.000054142 9 1 0.000085637 -0.000008539 0.000043461 10 6 0.001667076 0.000408570 0.001772818 11 6 0.001247113 0.000201623 0.001939057 12 1 -0.000013712 0.000006415 -0.000015823 13 1 -0.000041838 -0.000016972 -0.000082097 14 1 0.000086983 0.000041947 0.000090975 15 8 -0.002151165 0.000203969 -0.002156580 16 8 -0.000291484 -0.001365139 -0.000308262 17 16 -0.003388712 0.000509419 -0.002787422 18 1 0.000110159 0.000044791 0.000073547 19 1 0.000123149 0.000023123 0.000230641 ------------------------------------------------------------------- Cartesian Forces: Max 0.003388712 RMS 0.000894915 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 = 0.000000058 at pt 33 Maximum DWI gradient std dev = 0.006712008 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 = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 2.42198 # 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 3.068927 0.266667 -0.590184 2 6 0 2.218692 1.198033 -0.114251 3 6 0 0.971213 0.837056 0.573842 4 6 0 0.653215 -0.604501 0.701977 5 6 0 1.620326 -1.557309 0.136171 6 6 0 2.762696 -1.150084 -0.453169 7 1 0 0.327097 2.859494 0.843998 8 1 0 3.997663 0.534400 -1.090002 9 1 0 2.425124 2.264130 -0.218094 10 6 0 0.142009 1.806463 1.009948 11 6 0 -0.486700 -1.053646 1.269509 12 1 0 1.378347 -2.614887 0.238042 13 1 0 3.489482 -1.859204 -0.848672 14 1 0 -1.167053 -0.434760 1.839158 15 8 0 -1.527324 1.184112 -0.657768 16 8 0 -3.223660 -0.704068 -0.161695 17 16 0 -2.014709 -0.152190 -0.655954 18 1 0 -0.775662 1.626424 1.552790 19 1 0 -0.743409 -2.102315 1.327594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347908 0.000000 3 C 2.465908 1.469687 0.000000 4 C 2.874765 2.523108 1.481765 0.000000 5 C 2.439861 2.830665 2.519104 1.470810 0.000000 6 C 1.455930 2.434021 2.865813 2.466157 1.348392 7 H 4.036986 2.693849 2.139656 3.482210 4.656352 8 H 1.088141 2.134770 3.466898 3.961517 3.395656 9 H 2.131382 1.090853 2.185764 3.495030 3.921301 10 C 3.673995 2.438569 1.348154 2.483732 3.776754 11 C 4.224235 3.782062 2.486808 1.350270 2.444931 12 H 3.442001 3.920287 3.492052 2.186940 1.089680 13 H 2.182433 3.391310 3.954118 3.467449 2.134199 14 H 4.933277 4.236164 2.791186 2.152991 3.453948 15 O 4.687408 3.785266 2.807134 3.130942 4.248933 16 O 6.381424 5.765364 4.529131 3.973160 4.927569 17 S 5.101286 4.476408 3.377386 3.027603 3.976845 18 H 4.606749 3.453795 2.152444 2.782553 4.228915 19 H 4.880968 4.663181 3.485394 2.141355 2.702548 6 7 8 9 10 6 C 0.000000 7 H 4.867391 0.000000 8 H 2.183618 4.755994 0.000000 9 H 3.438905 2.425740 2.495009 0.000000 10 C 4.213061 1.081976 4.570996 2.632520 0.000000 11 C 3.679061 4.019451 5.310244 4.658253 2.939876 12 H 2.130690 5.607242 4.306103 5.010849 4.655396 13 H 1.089722 5.927219 2.458827 4.304924 5.300676 14 H 4.605363 3.751659 6.016107 4.941663 2.724760 15 O 4.888210 2.915663 5.579824 4.120874 2.440342 16 O 6.010020 5.130134 7.385328 6.381390 4.359270 17 S 4.884722 4.099287 6.066995 5.073701 3.356037 18 H 4.924717 1.799702 5.564306 3.713184 1.081301 19 H 4.046064 5.098961 5.939260 5.612005 4.020375 11 12 13 14 15 11 C 0.000000 12 H 2.641931 0.000000 13 H 4.576641 2.491766 0.000000 14 H 1.081850 3.714241 5.562085 0.000000 15 O 3.131271 4.865983 5.870823 2.997530 0.000000 16 O 3.108295 4.998948 6.846353 2.881939 2.586284 17 S 2.618176 4.286833 5.766035 2.650274 1.422409 18 H 2.710447 4.935285 6.009000 2.117469 2.376385 19 H 1.081194 2.439611 4.765775 1.794968 3.918774 16 17 18 19 16 O 0.000000 17 S 1.417894 0.000000 18 H 3.789900 3.094714 0.000000 19 H 3.213210 3.058375 3.735673 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8737082 0.6590434 0.5751711 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4221240114 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= 0.000480 0.000097 0.000479 Rot= 1.000000 -0.000050 -0.000067 0.000049 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.826955101036E-02 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=9.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.30D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.23D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=9.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.88D-07 Max=2.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.61D-08 Max=5.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=1.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.58D-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 0.000219903 -0.000181043 -0.000245970 2 6 0.000731949 -0.000053624 0.000378524 3 6 0.000817767 0.000165859 0.000691600 4 6 0.000549578 0.000161071 0.000630147 5 6 0.000070682 0.000030223 -0.000003213 6 6 -0.000101059 -0.000144639 -0.000465273 7 1 0.000193163 0.000000746 0.000239108 8 1 0.000003212 -0.000028217 -0.000049923 9 1 0.000086195 -0.000009511 0.000047443 10 6 0.001519635 0.000354485 0.001580901 11 6 0.001128102 0.000248630 0.001737631 12 1 -0.000014075 0.000007287 -0.000012694 13 1 -0.000044883 -0.000016065 -0.000082200 14 1 0.000083123 0.000044095 0.000089517 15 8 -0.002027266 0.000211890 -0.001944114 16 8 -0.000251482 -0.001319775 -0.000303845 17 16 -0.003176575 0.000462200 -0.002569643 18 1 0.000104135 0.000039131 0.000077675 19 1 0.000107896 0.000027258 0.000204330 ------------------------------------------------------------------- Cartesian Forces: Max 0.003176575 RMS 0.000829395 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.006096266 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 = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 2.69112 # 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 3.070698 0.265278 -0.592095 2 6 0 2.224583 1.197631 -0.111237 3 6 0 0.977491 0.838583 0.579356 4 6 0 0.657341 -0.603302 0.707029 5 6 0 1.620977 -1.557104 0.136116 6 6 0 2.761775 -1.151315 -0.456849 7 1 0 0.344576 2.862150 0.864617 8 1 0 3.998316 0.531716 -1.094727 9 1 0 2.433307 2.263436 -0.213410 10 6 0 0.153877 1.808917 1.022009 11 6 0 -0.477907 -1.051541 1.282815 12 1 0 1.377028 -2.614344 0.236938 13 1 0 3.485503 -1.861075 -0.856698 14 1 0 -1.160206 -0.429763 1.846537 15 8 0 -1.539256 1.185196 -0.668851 16 8 0 -3.225252 -0.711954 -0.163430 17 16 0 -2.023815 -0.150721 -0.663400 18 1 0 -0.767026 1.629234 1.559262 19 1 0 -0.734302 -2.099928 1.345420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347745 0.000000 3 C 2.466271 1.470059 0.000000 4 C 2.875143 2.523721 1.482507 0.000000 5 C 2.439889 2.830916 2.519891 1.471147 0.000000 6 C 1.456180 2.434249 2.866546 2.466490 1.348218 7 H 4.037016 2.693946 2.139341 3.483105 4.657222 8 H 1.088165 2.134672 3.467291 3.961906 3.395568 9 H 2.131268 1.090846 2.185883 3.495633 3.921552 10 C 3.673690 2.438390 1.347528 2.484249 3.777206 11 C 4.223967 3.782275 2.487087 1.349532 2.444550 12 H 3.442098 3.920552 3.492790 2.187058 1.089694 13 H 2.182534 3.391358 3.954810 3.467814 2.134135 14 H 4.932602 4.235338 2.790017 2.152225 3.454188 15 O 4.701470 3.804941 2.830579 3.149097 4.260898 16 O 6.385744 5.774941 4.540808 3.980457 4.928483 17 S 5.111967 4.491306 3.395733 3.044915 3.987687 18 H 4.606173 3.453487 2.151437 2.781967 4.228551 19 H 4.881208 4.663769 3.485962 2.141052 2.702668 6 7 8 9 10 6 C 0.000000 7 H 4.867959 0.000000 8 H 2.183693 4.756025 0.000000 9 H 3.439139 2.425572 2.494960 0.000000 10 C 4.213209 1.081868 4.570725 2.632233 0.000000 11 C 3.678576 4.020988 5.309988 4.658640 2.940985 12 H 2.130568 5.608202 4.306062 5.011115 4.655929 13 H 1.089688 5.927664 2.458675 4.304942 5.300765 14 H 4.605232 3.750364 6.015466 4.940652 2.723665 15 O 4.899296 2.951699 5.592237 4.141412 2.472799 16 O 6.010294 5.155073 7.388773 6.393335 4.379335 17 S 4.893437 4.125713 6.076004 5.088869 3.379812 18 H 4.924285 1.799520 5.563873 3.713045 1.081197 19 H 4.046059 5.100723 5.939490 5.612721 4.021508 11 12 13 14 15 11 C 0.000000 12 H 2.641401 0.000000 13 H 4.576186 2.491810 0.000000 14 H 1.081629 3.714938 5.562261 0.000000 15 O 3.152531 4.874595 5.879052 3.013130 0.000000 16 O 3.123276 4.996035 6.843634 2.895517 2.587897 17 S 2.643684 4.294855 5.771937 2.668984 1.421092 18 H 2.710455 4.934922 6.008586 2.115795 2.399582 19 H 1.081098 2.439482 4.765829 1.794983 3.936658 16 17 18 19 16 O 0.000000 17 S 1.417181 0.000000 18 H 3.806797 3.112553 0.000000 19 H 3.226133 3.081819 3.735431 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8613102 0.6555325 0.5732963 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0339865610 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= 0.000477 0.000100 0.000469 Rot= 1.000000 -0.000048 -0.000068 0.000051 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.866694825879E-02 A.U. after 14 cycles NFock= 13 Conv=0.46D-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=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=9.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=9.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.81D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=6.50D-08 Max=5.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.27D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.15D-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 0.000212847 -0.000177517 -0.000224860 2 6 0.000718163 -0.000058707 0.000382428 3 6 0.000793677 0.000153622 0.000662546 4 6 0.000534498 0.000163235 0.000606333 5 6 0.000063560 0.000035345 0.000008539 6 6 -0.000113192 -0.000138827 -0.000454760 7 1 0.000170504 0.000001859 0.000204091 8 1 0.000003817 -0.000027458 -0.000045483 9 1 0.000085622 -0.000010470 0.000049852 10 6 0.001385601 0.000313609 0.001404072 11 6 0.001013949 0.000278016 0.001546667 12 1 -0.000014261 0.000007917 -0.000010041 13 1 -0.000046857 -0.000014845 -0.000080451 14 1 0.000078512 0.000044678 0.000086513 15 8 -0.001911351 0.000215958 -0.001742474 16 8 -0.000212444 -0.001261290 -0.000296553 17 16 -0.002954319 0.000410295 -0.002354187 18 1 0.000098111 0.000035016 0.000078662 19 1 0.000093562 0.000029563 0.000179107 ------------------------------------------------------------------- Cartesian Forces: Max 0.002954319 RMS 0.000765054 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 = 0.000000019 at pt 70 Maximum DWI gradient std dev = 0.005654223 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 = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 2.96026 # 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 3.072580 0.263774 -0.593994 2 6 0 2.230815 1.197171 -0.107935 3 6 0 0.984116 0.840106 0.585073 4 6 0 0.661700 -0.601962 0.712280 5 6 0 1.621592 -1.556844 0.136156 6 6 0 2.760707 -1.152583 -0.460737 7 1 0 0.361421 2.864629 0.883851 8 1 0 3.999094 0.528867 -1.099414 9 1 0 2.442100 2.262650 -0.208137 10 6 0 0.165641 1.811326 1.033667 11 6 0 -0.469341 -1.049050 1.295691 12 1 0 1.375579 -2.613714 0.235974 13 1 0 3.481106 -1.863052 -0.865223 14 1 0 -1.153073 -0.424507 1.854225 15 8 0 -1.551501 1.186429 -0.679646 16 8 0 -3.226753 -0.720138 -0.165255 17 16 0 -2.032998 -0.149307 -0.670818 18 1 0 -0.757926 1.632089 1.566307 19 1 0 -0.725719 -2.097097 1.362397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347610 0.000000 3 C 2.466585 1.470379 0.000000 4 C 2.875447 2.524233 1.483136 0.000000 5 C 2.439905 2.831136 2.520570 1.471432 0.000000 6 C 1.456396 2.434461 2.867194 2.466775 1.348069 7 H 4.037184 2.694195 2.139091 3.483799 4.657950 8 H 1.088187 2.134589 3.467630 3.962222 3.395488 9 H 2.131172 1.090838 2.185985 3.496139 3.921773 10 C 3.673485 2.438316 1.346998 2.484617 3.777551 11 C 4.223698 3.782396 2.487253 1.348893 2.444254 12 H 3.442179 3.920784 3.493421 2.187153 1.089706 13 H 2.182624 3.391412 3.955424 3.468128 2.134084 14 H 4.931901 4.234455 2.788829 2.151495 3.454376 15 O 4.716010 3.825295 2.854611 3.167658 4.273125 16 O 6.390109 5.784843 4.552886 3.987994 4.929237 17 S 5.122837 4.506655 3.414554 3.062557 3.998549 18 H 4.605645 3.453232 2.150527 2.781310 4.228088 19 H 4.881419 4.664244 3.486392 2.140797 2.702851 6 7 8 9 10 6 C 0.000000 7 H 4.868519 0.000000 8 H 2.183755 4.756236 0.000000 9 H 3.439350 2.425705 2.494916 0.000000 10 C 4.213355 1.081768 4.570568 2.632116 0.000000 11 C 3.678175 4.022022 5.309733 4.658900 2.941702 12 H 2.130467 5.608966 4.306031 5.011350 4.656312 13 H 1.089656 5.928124 2.458543 4.304963 5.300862 14 H 4.605086 3.748830 6.014792 4.939576 2.722365 15 O 4.910604 2.986661 5.605149 4.162862 2.504898 16 O 6.010323 5.179398 7.392261 6.405838 4.399325 17 S 4.902071 4.151391 6.085207 5.104715 3.403434 18 H 4.923828 1.799400 5.563488 3.713008 1.081114 19 H 4.046120 5.101921 5.939701 5.613292 4.022233 11 12 13 14 15 11 C 0.000000 12 H 2.641005 0.000000 13 H 4.575826 2.491861 0.000000 14 H 1.081436 3.715568 5.562411 0.000000 15 O 3.173388 4.883364 5.887351 3.028921 0.000000 16 O 3.137812 4.992802 6.840437 2.909613 2.589607 17 S 2.668654 4.302786 5.777547 2.688094 1.419897 18 H 2.710169 4.934417 6.008139 2.113912 2.423361 19 H 1.081010 2.439503 4.765967 1.795017 3.953909 16 17 18 19 16 O 0.000000 17 S 1.416508 0.000000 18 H 3.824445 3.131119 0.000000 19 H 3.238040 3.104324 3.734895 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8492029 0.6520094 0.5713900 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.6488583000 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= 0.000474 0.000104 0.000458 Rot= 1.000000 -0.000046 -0.000068 0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.903203859775E-02 A.U. after 14 cycles NFock= 13 Conv=0.43D-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=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.97D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=9.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.40D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.31D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-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 0.000205077 -0.000172443 -0.000202355 2 6 0.000698222 -0.000062687 0.000378863 3 6 0.000763013 0.000142722 0.000628579 4 6 0.000512747 0.000162844 0.000575296 5 6 0.000055629 0.000039104 0.000016074 6 6 -0.000120858 -0.000132306 -0.000436351 7 1 0.000151461 0.000003223 0.000174127 8 1 0.000004370 -0.000026566 -0.000040977 9 1 0.000084071 -0.000011397 0.000050793 10 6 0.001266361 0.000283150 0.001245736 11 6 0.000907853 0.000293608 0.001370959 12 1 -0.000014384 0.000008374 -0.000007986 13 1 -0.000047778 -0.000013458 -0.000077141 14 1 0.000073554 0.000044097 0.000082570 15 8 -0.001804282 0.000217056 -0.001556291 16 8 -0.000175604 -0.001195096 -0.000286943 17 16 -0.002732405 0.000357135 -0.002148362 18 1 0.000092337 0.000032148 0.000077501 19 1 0.000080616 0.000030494 0.000155908 ------------------------------------------------------------------- Cartesian Forces: Max 0.002732405 RMS 0.000703744 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 = 0.000000036 at pt 69 Maximum DWI gradient std dev = 0.005374701 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 = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 3.22940 # 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 3.074574 0.262160 -0.595857 2 6 0 2.237362 1.196654 -0.104382 3 6 0 0.991049 0.841635 0.590955 4 6 0 0.666242 -0.600490 0.717673 5 6 0 1.622157 -1.556533 0.136267 6 6 0 2.759508 -1.153886 -0.464777 7 1 0 0.377786 2.867004 0.901827 8 1 0 4.000009 0.525857 -1.104020 9 1 0 2.451457 2.261768 -0.202358 10 6 0 0.177356 1.813740 1.044949 11 6 0 -0.461008 -1.046233 1.308124 12 1 0 1.373987 -2.613002 0.235113 13 1 0 3.476349 -1.865125 -0.874118 14 1 0 -1.145711 -0.419047 1.862163 15 8 0 -1.564097 1.187803 -0.690147 16 8 0 -3.228150 -0.728582 -0.167160 17 16 0 -2.042222 -0.147964 -0.678196 18 1 0 -0.748404 1.635058 1.573821 19 1 0 -0.717656 -2.093891 1.378489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347498 0.000000 3 C 2.466859 1.470656 0.000000 4 C 2.875689 2.524662 1.483672 0.000000 5 C 2.439911 2.831330 2.521161 1.471674 0.000000 6 C 1.456584 2.434658 2.867773 2.467022 1.347941 7 H 4.037442 2.694540 2.138890 3.484341 4.658564 8 H 1.088207 2.134519 3.467924 3.962477 3.395415 9 H 2.131091 1.090828 2.186074 3.496566 3.921968 10 C 3.673352 2.438315 1.346549 2.484879 3.777816 11 C 4.223433 3.782448 2.487337 1.348337 2.444020 12 H 3.442247 3.920988 3.493963 2.187229 1.089717 13 H 2.182704 3.391471 3.955971 3.468400 2.134042 14 H 4.931198 4.233552 2.787657 2.150802 3.454516 15 O 4.731065 3.846334 2.879206 3.186591 4.285623 16 O 6.394504 5.795023 4.565299 3.995701 4.929812 17 S 5.133867 4.522400 3.433771 3.080424 4.009376 18 H 4.605162 3.453022 2.149708 2.780628 4.227574 19 H 4.881602 4.664625 3.486717 2.140584 2.703072 6 7 8 9 10 6 C 0.000000 7 H 4.869062 0.000000 8 H 2.183806 4.756563 0.000000 9 H 3.439542 2.426036 2.494874 0.000000 10 C 4.213500 1.081675 4.570490 2.632117 0.000000 11 C 3.677838 4.022695 5.309480 4.659065 2.942144 12 H 2.130383 5.609580 4.306007 5.011557 4.656586 13 H 1.089625 5.928585 2.458428 4.304987 5.300964 14 H 4.604928 3.747188 6.014109 4.938485 2.720971 15 O 4.922180 3.020763 5.618607 4.185214 2.536732 16 O 6.010117 5.203243 7.395783 6.418829 4.419284 17 S 4.910605 4.176475 6.094581 5.121171 3.426957 18 H 4.923367 1.799325 5.563145 3.713044 1.081048 19 H 4.046222 5.102713 5.939890 5.613744 4.022670 11 12 13 14 15 11 C 0.000000 12 H 2.640706 0.000000 13 H 4.575538 2.491915 0.000000 14 H 1.081266 3.716127 5.562536 0.000000 15 O 3.193871 4.892296 5.895788 3.044881 0.000000 16 O 3.151894 4.989241 6.836799 2.924126 2.591355 17 S 2.693064 4.310572 5.782877 2.707515 1.418810 18 H 2.709707 4.933832 6.007681 2.111952 2.447641 19 H 1.080929 2.439623 4.766158 1.795069 3.970546 16 17 18 19 16 O 0.000000 17 S 1.415873 0.000000 18 H 3.842779 3.150352 0.000000 19 H 3.248950 3.125869 3.734188 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8373810 0.6484826 0.5694525 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2667796657 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= 0.000473 0.000107 0.000446 Rot= 1.000000 -0.000044 -0.000067 0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936707671360E-02 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.80D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.97D-03 Max=9.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=6.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=9.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.30D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000197379 -0.000166432 -0.000179136 2 6 0.000673524 -0.000065675 0.000368882 3 6 0.000727869 0.000133132 0.000591297 4 6 0.000486142 0.000160603 0.000539061 5 6 0.000046931 0.000041844 0.000019625 6 6 -0.000124252 -0.000125383 -0.000411807 7 1 0.000135629 0.000004486 0.000149038 8 1 0.000004921 -0.000025602 -0.000036506 9 1 0.000081701 -0.000012253 0.000050435 10 6 0.001161548 0.000260123 0.001106913 11 6 0.000811388 0.000299185 0.001212699 12 1 -0.000014519 0.000008711 -0.000006559 13 1 -0.000047723 -0.000012036 -0.000072635 14 1 0.000068564 0.000042732 0.000078121 15 8 -0.001705648 0.000215857 -0.001387743 16 8 -0.000141571 -0.001125488 -0.000275568 17 16 -0.002518064 0.000305553 -0.001956350 18 1 0.000086952 0.000030154 0.000075044 19 1 0.000069231 0.000030490 0.000135187 ------------------------------------------------------------------- Cartesian Forces: Max 0.002518064 RMS 0.000646512 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 = 0.000000046 at pt 68 Maximum DWI gradient std dev = 0.005238954 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 = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 3.49855 # 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 3.076686 0.260444 -0.597654 2 6 0 2.244192 1.196079 -0.100624 3 6 0 0.998248 0.843176 0.596959 4 6 0 0.670920 -0.598896 0.723151 5 6 0 1.622657 -1.556172 0.136420 6 6 0 2.758202 -1.155221 -0.468908 7 1 0 0.393815 2.869331 0.918700 8 1 0 4.001078 0.522690 -1.108498 9 1 0 2.461319 2.260789 -0.196172 10 6 0 0.189071 1.816195 1.055895 11 6 0 -0.452907 -1.043140 1.320116 12 1 0 1.372234 -2.612208 0.234309 13 1 0 3.471298 -1.867284 -0.883249 14 1 0 -1.138164 -0.413430 1.870305 15 8 0 -1.577073 1.189315 -0.700352 16 8 0 -3.229432 -0.737250 -0.169134 17 16 0 -2.051462 -0.146704 -0.685522 18 1 0 -0.738485 1.638193 1.581734 19 1 0 -0.710100 -2.090367 1.393700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347404 0.000000 3 C 2.467100 1.470898 0.000000 4 C 2.875883 2.525020 1.484129 0.000000 5 C 2.439909 2.831498 2.521677 1.471882 0.000000 6 C 1.456747 2.434840 2.868292 2.467235 1.347830 7 H 4.037749 2.694938 2.138729 3.484770 4.659087 8 H 1.088226 2.134458 3.468182 3.962682 3.395345 9 H 2.131020 1.090817 2.186152 3.496925 3.922137 10 C 3.673269 2.438361 1.346164 2.485068 3.778024 11 C 4.223174 3.782452 2.487367 1.347852 2.443830 12 H 3.442302 3.921166 3.494433 2.187289 1.089728 13 H 2.182775 3.391531 3.956461 3.468638 2.134007 14 H 4.930505 4.232661 2.786526 2.150150 3.454613 15 O 4.746664 3.868048 2.904326 3.205859 4.298391 16 O 6.398918 5.805430 4.577983 4.003506 4.930190 17 S 5.145036 4.538482 3.453311 3.098419 4.020117 18 H 4.604721 3.452848 2.148971 2.779956 4.227044 19 H 4.881756 4.664930 3.486965 2.140405 2.703308 6 7 8 9 10 6 C 0.000000 7 H 4.869579 0.000000 8 H 2.183850 4.756953 0.000000 9 H 3.439716 2.426486 2.494832 0.000000 10 C 4.213641 1.081590 4.570466 2.632194 0.000000 11 C 3.677552 4.023120 5.309235 4.659162 2.942405 12 H 2.130313 5.610077 4.305988 5.011738 4.656784 13 H 1.089596 5.929034 2.458328 4.305011 5.301067 14 H 4.604763 3.745535 6.013435 4.937414 2.719567 15 O 4.934068 3.054208 5.632650 4.208428 2.568394 16 O 6.009687 5.226732 7.399334 6.432233 4.439250 17 S 4.919035 4.201116 6.104117 5.138159 3.450434 18 H 4.922918 1.799283 5.562838 3.713129 1.080996 19 H 4.046347 5.103220 5.940055 5.614103 4.022915 11 12 13 14 15 11 C 0.000000 12 H 2.640472 0.000000 13 H 4.575305 2.491971 0.000000 14 H 1.081119 3.716612 5.562633 0.000000 15 O 3.214015 4.901386 5.904431 3.060999 0.000000 16 O 3.165521 4.985335 6.832769 2.938975 2.593094 17 S 2.716902 4.318159 5.787951 2.727180 1.417819 18 H 2.709159 4.933214 6.007228 2.110018 2.472376 19 H 1.080855 2.439799 4.766377 1.795134 3.986604 16 17 18 19 16 O 0.000000 17 S 1.415279 0.000000 18 H 3.861747 3.170208 0.000000 19 H 3.258897 3.146465 3.733406 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8258402 0.6449593 0.5674849 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8877873691 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= 0.000472 0.000111 0.000435 Rot= 1.000000 -0.000043 -0.000067 0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967454458799E-02 A.U. after 14 cycles NFock= 13 Conv=0.30D-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=1.82D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.98D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.75D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.21D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000190207 -0.000159972 -0.000155857 2 6 0.000645291 -0.000067722 0.000353708 3 6 0.000690048 0.000124700 0.000552179 4 6 0.000456456 0.000157062 0.000499707 5 6 0.000037669 0.000043767 0.000019834 6 6 -0.000123868 -0.000118311 -0.000383005 7 1 0.000122488 0.000005472 0.000128332 8 1 0.000005500 -0.000024610 -0.000032151 9 1 0.000078674 -0.000012987 0.000048992 10 6 0.001069813 0.000241961 0.000986998 11 6 0.000725025 0.000297938 0.001072253 12 1 -0.000014703 0.000008967 -0.000005716 13 1 -0.000046827 -0.000010672 -0.000067329 14 1 0.000063749 0.000040908 0.000073513 15 8 -0.001614542 0.000212784 -0.001237327 16 8 -0.000110446 -0.001055574 -0.000262995 17 16 -0.002315945 0.000257685 -0.001780135 18 1 0.000082024 0.000028691 0.000071941 19 1 0.000059387 0.000029912 0.000117059 ------------------------------------------------------------------- Cartesian Forces: Max 0.002315945 RMS 0.000593846 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005224099 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 = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 3.76770 # 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 3.078920 0.258629 -0.599359 2 6 0 2.251273 1.195446 -0.096712 3 6 0 1.005675 0.844733 0.603042 4 6 0 0.675688 -0.597188 0.728658 5 6 0 1.623077 -1.555761 0.136583 6 6 0 2.756816 -1.156585 -0.473070 7 1 0 0.409631 2.871647 0.934626 8 1 0 4.002319 0.519369 -1.112804 9 1 0 2.471617 2.259711 -0.189689 10 6 0 0.200827 1.818716 1.066553 11 6 0 -0.445034 -1.039810 1.331673 12 1 0 1.370298 -2.611335 0.233508 13 1 0 3.466021 -1.869521 -0.892483 14 1 0 -1.130465 -0.407688 1.878619 15 8 0 -1.590446 1.190957 -0.710268 16 8 0 -3.230590 -0.746114 -0.171164 17 16 0 -2.060696 -0.145533 -0.692791 18 1 0 -0.728185 1.641523 1.590005 19 1 0 -0.703026 -2.086572 1.408056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347324 0.000000 3 C 2.467313 1.471112 0.000000 4 C 2.876035 2.525320 1.484523 0.000000 5 C 2.439898 2.831642 2.522130 1.472060 0.000000 6 C 1.456891 2.435009 2.868760 2.467421 1.347732 7 H 4.038078 2.695357 2.138597 3.485115 4.659535 8 H 1.088244 2.134405 3.468409 3.962847 3.395280 9 H 2.130957 1.090805 2.186223 3.497227 3.922283 10 C 3.673221 2.438438 1.345833 2.485208 3.778192 11 C 4.222924 3.782423 2.487361 1.347427 2.443671 12 H 3.442347 3.921319 3.494841 2.187337 1.089738 13 H 2.182840 3.391591 3.956902 3.468845 2.133979 14 H 4.929835 4.231799 2.785453 2.149537 3.454671 15 O 4.762827 3.890408 2.929932 3.225420 4.311421 16 O 6.403341 5.816014 4.590875 4.011342 4.930347 17 S 5.156329 4.554844 3.473103 3.116457 4.030730 18 H 4.604320 3.452704 2.148311 2.779317 4.226522 19 H 4.881885 4.665174 3.487155 2.140256 2.703545 6 7 8 9 10 6 C 0.000000 7 H 4.870065 0.000000 8 H 2.183886 4.757372 0.000000 9 H 3.439873 2.427001 2.494791 0.000000 10 C 4.213779 1.081512 4.570475 2.632320 0.000000 11 C 3.677306 4.023381 5.308998 4.659210 2.942549 12 H 2.130254 5.610485 4.305972 5.011895 4.656928 13 H 1.089568 5.929462 2.458242 4.305034 5.301170 14 H 4.604589 3.743936 6.012779 4.936386 2.718210 15 O 4.946302 3.087184 5.647308 4.232445 2.599968 16 O 6.009048 5.249969 7.402912 6.445967 4.459251 17 S 4.927364 4.225444 6.113808 5.155596 3.473910 18 H 4.922491 1.799265 5.562560 3.713246 1.080955 19 H 4.046482 5.103535 5.940196 5.614385 4.023039 11 12 13 14 15 11 C 0.000000 12 H 2.640282 0.000000 13 H 4.575112 2.492027 0.000000 14 H 1.080992 3.717024 5.562701 0.000000 15 O 3.233854 4.910615 5.913340 3.077269 0.000000 16 O 3.178695 4.981062 6.828393 2.954093 2.594793 17 S 2.740173 4.325497 5.792807 2.747035 1.416915 18 H 2.708589 4.932597 6.006791 2.108173 2.497550 19 H 1.080789 2.440002 4.766607 1.795211 4.002125 16 17 18 19 16 O 0.000000 17 S 1.414724 0.000000 18 H 3.881308 3.190660 0.000000 19 H 3.267927 3.166142 3.732616 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8145762 0.6414453 0.5654888 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5119359810 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= 0.000472 0.000115 0.000425 Rot= 1.000000 -0.000041 -0.000066 0.000059 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995694759808E-02 A.U. after 14 cycles NFock= 13 Conv=0.30D-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=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.12D-08 Max=5.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000183706 -0.000153415 -0.000133179 2 6 0.000614589 -0.000068873 0.000334661 3 6 0.000651028 0.000117239 0.000512586 4 6 0.000425278 0.000152596 0.000459152 5 6 0.000028141 0.000045015 0.000017573 6 6 -0.000120410 -0.000111284 -0.000351768 7 1 0.000111511 0.000006124 0.000111371 8 1 0.000006106 -0.000023622 -0.000027991 9 1 0.000075156 -0.000013553 0.000046711 10 6 0.000989438 0.000226729 0.000884390 11 6 0.000648507 0.000292296 0.000948914 12 1 -0.000014929 0.000009171 -0.000005346 13 1 -0.000045248 -0.000009429 -0.000061591 14 1 0.000059242 0.000038851 0.000068929 15 8 -0.001529930 0.000208191 -0.001104451 16 8 -0.000082098 -0.000987440 -0.000249731 17 16 -0.002128617 0.000214887 -0.001620279 18 1 0.000077560 0.000027498 0.000068625 19 1 0.000050970 0.000029018 0.000101423 ------------------------------------------------------------------- Cartesian Forces: Max 0.002128617 RMS 0.000545853 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005300652 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 = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 4.03686 # 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 3.081283 0.256721 -0.600948 2 6 0 2.258565 1.194758 -0.092697 3 6 0 1.013292 0.846308 0.609163 4 6 0 0.680506 -0.595375 0.734142 5 6 0 1.623403 -1.555302 0.136731 6 6 0 2.755375 -1.157977 -0.477209 7 1 0 0.425333 2.873974 0.949760 8 1 0 4.003747 0.515899 -1.116894 9 1 0 2.482278 2.258537 -0.183017 10 6 0 0.212657 1.821312 1.076972 11 6 0 -0.437382 -1.036275 1.342814 12 1 0 1.368159 -2.610384 0.232660 13 1 0 3.460585 -1.871830 -0.901699 14 1 0 -1.122639 -0.401843 1.887078 15 8 0 -1.604220 1.192725 -0.719904 16 8 0 -3.231612 -0.755148 -0.173239 17 16 0 -2.069908 -0.144453 -0.699999 18 1 0 -0.717512 1.645057 1.598616 19 1 0 -0.696407 -2.082542 1.421605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347255 0.000000 3 C 2.467502 1.471302 0.000000 4 C 2.876154 2.525571 1.484862 0.000000 5 C 2.439880 2.831766 2.522530 1.472214 0.000000 6 C 1.457017 2.435165 2.869183 2.467584 1.347646 7 H 4.038413 2.695779 2.138488 3.485397 4.659923 8 H 1.088262 2.134359 3.468611 3.962978 3.395216 9 H 2.130901 1.090794 2.186289 3.497481 3.922407 10 C 3.673197 2.438532 1.345547 2.485315 3.778331 11 C 4.222683 3.782371 2.487332 1.347052 2.443534 12 H 3.442381 3.921452 3.495198 2.187376 1.089747 13 H 2.182900 3.391650 3.957299 3.469027 2.133955 14 H 4.929192 4.230979 2.784448 2.148964 3.454697 15 O 4.779559 3.913374 2.955975 3.245231 4.324699 16 O 6.407766 5.826720 4.603914 4.019146 4.930264 17 S 5.167738 4.571430 3.493084 3.134464 4.041183 18 H 4.603955 3.452585 2.147720 2.778723 4.226025 19 H 4.881988 4.665368 3.487305 2.140131 2.703775 6 7 8 9 10 6 C 0.000000 7 H 4.870520 0.000000 8 H 2.183917 4.757796 0.000000 9 H 3.440014 2.427544 2.494750 0.000000 10 C 4.213912 1.081440 4.570505 2.632474 0.000000 11 C 3.677090 4.023533 5.308770 4.659223 2.942623 12 H 2.130204 5.610824 4.305957 5.012029 4.657036 13 H 1.089541 5.929866 2.458167 4.305057 5.301271 14 H 4.604409 3.742427 6.012149 4.935417 2.716929 15 O 4.958907 3.119850 5.662595 4.257190 2.631526 16 O 6.008218 5.273036 7.406515 6.459948 4.479304 17 S 4.935607 4.249569 6.123655 5.173396 3.497422 18 H 4.922092 1.799263 5.562309 3.713385 1.080922 19 H 4.046617 5.103723 5.940313 5.614607 4.023089 11 12 13 14 15 11 C 0.000000 12 H 2.640121 0.000000 13 H 4.574946 2.492083 0.000000 14 H 1.080881 3.717369 5.562740 0.000000 15 O 3.253422 4.919964 5.922566 3.093690 0.000000 16 O 3.191421 4.976399 6.823718 2.969427 2.596432 17 S 2.762892 4.332548 5.797487 2.767044 1.416088 18 H 2.708034 4.932001 6.006376 2.106451 2.523170 19 H 1.080729 2.440213 4.766835 1.795296 4.017157 16 17 18 19 16 O 0.000000 17 S 1.414207 0.000000 18 H 3.901429 3.211689 0.000000 19 H 3.276090 3.184948 3.731858 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8035845 0.6379454 0.5634662 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1393052520 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= 0.000474 0.000119 0.000417 Rot= 1.000000 -0.000040 -0.000065 0.000061 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102166927418E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.02D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.58D-06 Max=6.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.03D-08 Max=5.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.32D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000177788 -0.000146983 -0.000111769 2 6 0.000582350 -0.000069200 0.000313070 3 6 0.000611946 0.000110544 0.000473700 4 6 0.000393922 0.000147476 0.000419050 5 6 0.000018733 0.000045685 0.000013801 6 6 -0.000114665 -0.000104445 -0.000319690 7 1 0.000102236 0.000006457 0.000097503 8 1 0.000006707 -0.000022653 -0.000024108 9 1 0.000071302 -0.000013922 0.000043838 10 6 0.000918639 0.000213128 0.000796962 11 6 0.000581160 0.000283928 0.000841342 12 1 -0.000015163 0.000009339 -0.000005310 13 1 -0.000043164 -0.000008335 -0.000055744 14 1 0.000055102 0.000036705 0.000064480 15 8 -0.001450876 0.000202375 -0.000987839 16 8 -0.000056267 -0.000922301 -0.000236227 17 16 -0.001957100 0.000177828 -0.001476458 18 1 0.000073526 0.000026402 0.000065336 19 1 0.000043824 0.000027971 0.000088063 ------------------------------------------------------------------- Cartesian Forces: Max 0.001957100 RMS 0.000502400 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 = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.005440748 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 4.30601 # 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 3.083777 0.254726 -0.602403 2 6 0 2.266032 1.194015 -0.088628 3 6 0 1.021065 0.847901 0.615286 4 6 0 0.685343 -0.593464 0.739564 5 6 0 1.623626 -1.554797 0.136842 6 6 0 2.753903 -1.159395 -0.481278 7 1 0 0.440995 2.876323 0.964241 8 1 0 4.005374 0.512288 -1.120737 9 1 0 2.493228 2.257268 -0.176261 10 6 0 0.224582 1.823985 1.087200 11 6 0 -0.429942 -1.032561 1.353559 12 1 0 1.365803 -2.609357 0.231724 13 1 0 3.455050 -1.874203 -0.910794 14 1 0 -1.114703 -0.395910 1.895662 15 8 0 -1.618389 1.194610 -0.729275 16 8 0 -3.232487 -0.764332 -0.175347 17 16 0 -2.079087 -0.143460 -0.707145 18 1 0 -0.706474 1.648790 1.607564 19 1 0 -0.690213 -2.078307 1.434402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347195 0.000000 3 C 2.467672 1.471473 0.000000 4 C 2.876246 2.525780 1.485157 0.000000 5 C 2.439856 2.831871 2.522885 1.472349 0.000000 6 C 1.457129 2.435309 2.869568 2.467727 1.347569 7 H 4.038742 2.696192 2.138398 3.485629 4.660261 8 H 1.088278 2.134318 3.468791 3.963082 3.395154 9 H 2.130849 1.090781 2.186350 3.497694 3.922510 10 C 3.673190 2.438637 1.345298 2.485400 3.778449 11 C 4.222453 3.782303 2.487289 1.346720 2.443413 12 H 3.442407 3.921565 3.495511 2.187407 1.089757 13 H 2.182954 3.391708 3.957658 3.469186 2.133935 14 H 4.928579 4.230206 2.783511 2.148431 3.454694 15 O 4.796858 3.936897 2.982410 3.265253 4.338210 16 O 6.412179 5.837495 4.617045 4.026865 4.929922 17 S 5.179255 4.588187 3.513199 3.152387 4.051453 18 H 4.603625 3.452489 2.147191 2.778179 4.225560 19 H 4.882071 4.665522 3.487423 2.140026 2.703992 6 7 8 9 10 6 C 0.000000 7 H 4.870943 0.000000 8 H 2.183943 4.758214 0.000000 9 H 3.440141 2.428093 2.494710 0.000000 10 C 4.214041 1.081373 4.570550 2.632645 0.000000 11 C 3.676898 4.023615 5.308552 4.659211 2.942653 12 H 2.130160 5.611108 4.305943 5.012143 4.657118 13 H 1.089515 5.930243 2.458102 4.305077 5.301368 14 H 4.604223 3.741023 6.011545 4.934510 2.715738 15 O 4.971899 3.152335 5.678514 4.282577 2.663126 16 O 6.007207 5.295989 7.410138 6.474093 4.499415 17 S 4.943777 4.273574 6.133655 5.191474 3.520996 18 H 4.921724 1.799274 5.562084 3.713539 1.080897 19 H 4.046748 5.103826 5.940408 5.614779 4.023094 11 12 13 14 15 11 C 0.000000 12 H 2.639980 0.000000 13 H 4.574802 2.492138 0.000000 14 H 1.080786 3.717654 5.562750 0.000000 15 O 3.272751 4.929410 5.932146 3.110265 0.000000 16 O 3.203710 4.971327 6.818786 2.984932 2.598000 17 S 2.785082 4.339285 5.802036 2.787181 1.415332 18 H 2.707514 4.931438 6.005988 2.104863 2.549251 19 H 1.080676 2.440420 4.767055 1.795386 4.031748 16 17 18 19 16 O 0.000000 17 S 1.413727 0.000000 18 H 3.922074 3.233281 0.000000 19 H 3.283440 3.202940 3.731153 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7928590 0.6344638 0.5614197 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7699970888 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= 0.000476 0.000122 0.000411 Rot= 1.000000 -0.000038 -0.000063 0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104560198612E-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=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=6.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.95D-08 Max=5.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.31D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172171 -0.000140754 -0.000092203 2 6 0.000549402 -0.000068817 0.000290171 3 6 0.000573639 0.000104449 0.000436420 4 6 0.000363361 0.000141894 0.000380692 5 6 0.000009887 0.000045848 0.000009433 6 6 -0.000107446 -0.000097910 -0.000288103 7 1 0.000094285 0.000006517 0.000086122 8 1 0.000007265 -0.000021712 -0.000020565 9 1 0.000067259 -0.000014092 0.000040617 10 6 0.000855761 0.000200364 0.000722419 11 6 0.000522129 0.000273908 0.000747933 12 1 -0.000015356 0.000009476 -0.000005458 13 1 -0.000040749 -0.000007394 -0.000050028 14 1 0.000051341 0.000034543 0.000060231 15 8 -0.001376565 0.000195616 -0.000885840 16 8 -0.000032662 -0.000860727 -0.000222834 17 16 -0.001801359 0.000146617 -0.001347876 18 1 0.000069864 0.000025307 0.000062167 19 1 0.000037774 0.000026868 0.000076702 ------------------------------------------------------------------- Cartesian Forces: Max 0.001801359 RMS 0.000463205 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 = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.005623654 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 4.57517 # 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 3.086399 0.252649 -0.603714 2 6 0 2.273636 1.193222 -0.084547 3 6 0 1.028963 0.849511 0.621385 4 6 0 0.690172 -0.591466 0.744895 5 6 0 1.623741 -1.554249 0.136903 6 6 0 2.752423 -1.160836 -0.485240 7 1 0 0.456665 2.878694 0.978186 8 1 0 4.007201 0.508540 -1.124316 9 1 0 2.504396 2.255911 -0.169510 10 6 0 0.236617 1.826729 1.097280 11 6 0 -0.422701 -1.028691 1.363933 12 1 0 1.363225 -2.608255 0.230674 13 1 0 3.449470 -1.876634 -0.919689 14 1 0 -1.106672 -0.389903 1.904356 15 8 0 -1.632942 1.196608 -0.738394 16 8 0 -3.233202 -0.773647 -0.177478 17 16 0 -2.088227 -0.142547 -0.714233 18 1 0 -0.695080 1.652706 1.616850 19 1 0 -0.684414 -2.073893 1.446507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347144 0.000000 3 C 2.467824 1.471627 0.000000 4 C 2.876314 2.525954 1.485413 0.000000 5 C 2.439828 2.831960 2.523201 1.472466 0.000000 6 C 1.457228 2.435442 2.869918 2.467852 1.347501 7 H 4.039062 2.696591 2.138321 3.485823 4.660559 8 H 1.088294 2.134282 3.468953 3.963162 3.395093 9 H 2.130803 1.090769 2.186407 3.497871 3.922596 10 C 3.673196 2.438748 1.345082 2.485469 3.778551 11 C 4.222233 3.782225 2.487238 1.346424 2.443304 12 H 3.442426 3.921662 3.495788 2.187432 1.089766 13 H 2.183004 3.391764 3.957983 3.469326 2.133918 14 H 4.927995 4.229480 2.782643 2.147934 3.454670 15 O 4.814704 3.960919 3.009189 3.285455 4.351935 16 O 6.416565 5.848287 4.630213 4.034454 4.929306 17 S 5.190872 4.605066 3.533403 3.170187 4.061532 18 H 4.603330 3.452412 2.146718 2.777685 4.225131 19 H 4.882134 4.665643 3.487518 2.139938 2.704195 6 7 8 9 10 6 C 0.000000 7 H 4.871337 0.000000 8 H 2.183965 4.758619 0.000000 9 H 3.440256 2.428635 2.494671 0.000000 10 C 4.214166 1.081312 4.570604 2.632827 0.000000 11 C 3.676726 4.023649 5.308342 4.659180 2.942657 12 H 2.130123 5.611349 4.305928 5.012237 4.657181 13 H 1.089490 5.930595 2.458047 4.305097 5.301461 14 H 4.604033 3.739725 6.010970 4.933666 2.714637 15 O 4.985284 3.184733 5.695050 4.308517 2.694810 16 O 6.006025 5.318860 7.413767 6.488321 4.519580 17 S 4.951893 4.297518 6.143804 5.209751 3.544648 18 H 4.921389 1.799293 5.561884 3.713702 1.080877 19 H 4.046871 5.103872 5.940484 5.614911 4.023072 11 12 13 14 15 11 C 0.000000 12 H 2.639854 0.000000 13 H 4.574674 2.492192 0.000000 14 H 1.080705 3.717887 5.562735 0.000000 15 O 3.291872 4.938936 5.942104 3.126996 0.000000 16 O 3.215573 4.965835 6.813630 3.000569 2.599493 17 S 2.806778 4.345698 5.806493 2.807427 1.414639 18 H 2.707037 4.930911 6.005627 2.103406 2.575808 19 H 1.080629 2.440618 4.767262 1.795480 4.045945 16 17 18 19 16 O 0.000000 17 S 1.413280 0.000000 18 H 3.943205 3.255417 0.000000 19 H 3.290028 3.220184 3.730505 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7823912 0.6310039 0.5593524 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.4041283069 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= 0.000478 0.000125 0.000406 Rot= 1.000000 -0.000037 -0.000062 0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106769660364E-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=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.05D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.42D-06 Max=6.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.86D-08 Max=5.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.30D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=2.26D-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 0.000166554 -0.000134765 -0.000074893 2 6 0.000516415 -0.000067853 0.000266967 3 6 0.000536686 0.000098778 0.000401442 4 6 0.000334335 0.000135960 0.000344992 5 6 0.000001933 0.000045580 0.000005214 6 6 -0.000099464 -0.000091714 -0.000257980 7 1 0.000087347 0.000006358 0.000076703 8 1 0.000007720 -0.000020795 -0.000017426 9 1 0.000063145 -0.000014076 0.000037244 10 6 0.000799333 0.000188019 0.000658508 11 6 0.000470490 0.000262869 0.000667035 12 1 -0.000015456 0.000009587 -0.000005659 13 1 -0.000038161 -0.000006594 -0.000044622 14 1 0.000047940 0.000032416 0.000056209 15 8 -0.001306349 0.000188162 -0.000796638 16 8 -0.000011017 -0.000802843 -0.000209846 17 16 -0.001660632 0.000120994 -0.001233459 18 1 0.000066511 0.000024169 0.000059134 19 1 0.000032670 0.000025750 0.000067074 ------------------------------------------------------------------- Cartesian Forces: Max 0.001660632 RMS 0.000427901 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 = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.005838997 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 4.84433 # 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 3.089142 0.250494 -0.604882 2 6 0 2.281342 1.192379 -0.080491 3 6 0 1.036961 0.851134 0.627440 4 6 0 0.694976 -0.589390 0.750119 5 6 0 1.623748 -1.553659 0.136909 6 6 0 2.750950 -1.162300 -0.489068 7 1 0 0.472375 2.881084 0.991692 8 1 0 4.009223 0.504666 -1.127631 9 1 0 2.515717 2.254470 -0.162840 10 6 0 0.248764 1.829533 1.107247 11 6 0 -0.415648 -1.024686 1.373964 12 1 0 1.360429 -2.607082 0.229502 13 1 0 3.443886 -1.879118 -0.928325 14 1 0 -1.098558 -0.383835 1.913144 15 8 0 -1.647860 1.198710 -0.747277 16 8 0 -3.233744 -0.783075 -0.179622 17 16 0 -2.097325 -0.141704 -0.721269 18 1 0 -0.683342 1.656781 1.626474 19 1 0 -0.678978 -2.069323 1.457983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347099 0.000000 3 C 2.467961 1.471767 0.000000 4 C 2.876363 2.526098 1.485636 0.000000 5 C 2.439796 2.832035 2.523483 1.472569 0.000000 6 C 1.457317 2.435566 2.870237 2.467962 1.347440 7 H 4.039371 2.696972 2.138255 3.485986 4.660822 8 H 1.088309 2.134250 3.469099 3.963223 3.395033 9 H 2.130760 1.090757 2.186462 3.498019 3.922666 10 C 3.673213 2.438864 1.344892 2.485525 3.778641 11 C 4.222021 3.782138 2.487181 1.346161 2.443205 12 H 3.442439 3.921745 3.496032 2.187453 1.089775 13 H 2.183050 3.391818 3.958278 3.469449 2.133904 14 H 4.927439 4.228800 2.781838 2.147474 3.454627 15 O 4.833071 3.985382 3.036267 3.305810 4.365861 16 O 6.420904 5.859046 4.643373 4.041877 4.928410 17 S 5.202577 4.622023 3.553658 3.187844 4.071421 18 H 4.603068 3.452354 2.146295 2.777237 4.224737 19 H 4.882181 4.665736 3.487594 2.139864 2.704384 6 7 8 9 10 6 C 0.000000 7 H 4.871704 0.000000 8 H 2.183984 4.759010 0.000000 9 H 3.440360 2.429163 2.494633 0.000000 10 C 4.214288 1.081255 4.570667 2.633015 0.000000 11 C 3.676570 4.023649 5.308141 4.659134 2.942643 12 H 2.130091 5.611554 4.305914 5.012316 4.657230 13 H 1.089466 5.930924 2.457999 4.305115 5.301552 14 H 4.603840 3.738528 6.010421 4.932884 2.713622 15 O 4.999057 3.217109 5.712175 4.334924 2.726606 16 O 6.004676 5.341662 7.417383 6.502558 4.539782 17 S 4.959970 4.321439 6.154092 5.228159 3.568386 18 H 4.921087 1.799318 5.561711 3.713873 1.080862 19 H 4.046987 5.103877 5.940542 5.615009 4.023033 11 12 13 14 15 11 C 0.000000 12 H 2.639738 0.000000 13 H 4.574558 2.492245 0.000000 14 H 1.080635 3.718077 5.562698 0.000000 15 O 3.310816 4.948531 5.952452 3.143887 0.000000 16 O 3.227022 4.959921 6.808275 3.016303 2.600911 17 S 2.828020 4.351795 5.810895 2.827772 1.414003 18 H 2.706601 4.930422 6.005297 2.102070 2.602848 19 H 1.080587 2.440805 4.767456 1.795575 4.059796 16 17 18 19 16 O 0.000000 17 S 1.412865 0.000000 18 H 3.964774 3.278077 0.000000 19 H 3.295909 3.236752 3.729914 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7721702 0.6275686 0.5572677 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0418193698 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= 0.000480 0.000127 0.000403 Rot= 1.000000 -0.000036 -0.000061 0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108813512215E-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=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.35D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.80D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.29D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.27D-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 0.000160635 -0.000128956 -0.000060099 2 6 0.000483941 -0.000066459 0.000244243 3 6 0.000501435 0.000093397 0.000369130 4 6 0.000307308 0.000129752 0.000312531 5 6 -0.000004830 0.000044932 0.000001694 6 6 -0.000091315 -0.000085891 -0.000229978 7 1 0.000081189 0.000006039 0.000068809 8 1 0.000008029 -0.000019896 -0.000014719 9 1 0.000059059 -0.000013903 0.000033877 10 6 0.000748091 0.000175899 0.000603196 11 6 0.000425349 0.000251194 0.000597101 12 1 -0.000015428 0.000009662 -0.000005812 13 1 -0.000035536 -0.000005911 -0.000039636 14 1 0.000044867 0.000030332 0.000052431 15 8 -0.001239681 0.000180251 -0.000718405 16 8 0.000008885 -0.000748519 -0.000197484 17 16 -0.001533771 0.000100471 -0.001132006 18 1 0.000063398 0.000022970 0.000056204 19 1 0.000028373 0.000024636 0.000058924 ------------------------------------------------------------------- Cartesian Forces: Max 0.001533771 RMS 0.000396087 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 = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006086193 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 5.11349 # 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 3.091994 0.248269 -0.605912 2 6 0 2.289118 1.191491 -0.076488 3 6 0 1.045035 0.852764 0.633438 4 6 0 0.699744 -0.587248 0.755229 5 6 0 1.623654 -1.553033 0.136864 6 6 0 2.749496 -1.163784 -0.492746 7 1 0 0.488137 2.883482 1.004833 8 1 0 4.011420 0.500676 -1.130694 9 1 0 2.527133 2.252953 -0.156307 10 6 0 0.261021 1.832384 1.117126 11 6 0 -0.408765 -1.020566 1.383683 12 1 0 1.357429 -2.605844 0.228215 13 1 0 3.438327 -1.881649 -0.936668 14 1 0 -1.090370 -0.377717 1.922019 15 8 0 -1.663118 1.200912 -0.755937 16 8 0 -3.234102 -0.792599 -0.181773 17 16 0 -2.106379 -0.140917 -0.728262 18 1 0 -0.671282 1.660990 1.636425 19 1 0 -0.673870 -2.064619 1.468894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347059 0.000000 3 C 2.468085 1.471894 0.000000 4 C 2.876396 2.526218 1.485831 0.000000 5 C 2.439760 2.832098 2.523736 1.472659 0.000000 6 C 1.457396 2.435680 2.870530 2.468059 1.347385 7 H 4.039668 2.697335 2.138197 3.486122 4.661055 8 H 1.088324 2.134222 3.469232 3.963267 3.394975 9 H 2.130721 1.090744 2.186513 3.498141 3.922723 10 C 3.673240 2.438982 1.344726 2.485572 3.778721 11 C 4.221818 3.782046 2.487120 1.345924 2.443114 12 H 3.442447 3.921816 3.496250 2.187469 1.089784 13 H 2.183093 3.391870 3.958547 3.469557 2.133893 14 H 4.926912 4.228165 2.781093 2.147047 3.454572 15 O 4.851920 4.010226 3.063603 3.326298 4.379975 16 O 6.425169 5.869724 4.656480 4.049110 4.927229 17 S 5.214357 4.639021 3.573939 3.205352 4.081135 18 H 4.602837 3.452313 2.145917 2.776832 4.224377 19 H 4.882213 4.665807 3.487656 2.139803 2.704558 6 7 8 9 10 6 C 0.000000 7 H 4.872048 0.000000 8 H 2.184000 4.759387 0.000000 9 H 3.440454 2.429674 2.494597 0.000000 10 C 4.214406 1.081203 4.570737 2.633206 0.000000 11 C 3.676427 4.023624 5.307948 4.659076 2.942616 12 H 2.130064 5.611729 4.305899 5.012381 4.657267 13 H 1.089442 5.931232 2.457957 4.305133 5.301640 14 H 4.603646 3.737424 6.009900 4.932158 2.712684 15 O 5.013205 3.249501 5.729848 4.361714 2.758520 16 O 6.003160 5.364390 7.420957 6.516737 4.559996 17 S 4.968022 4.345357 6.164500 5.246635 3.592208 18 H 4.920817 1.799347 5.561563 3.714050 1.080850 19 H 4.047094 5.103853 5.940584 5.615079 4.022983 11 12 13 14 15 11 C 0.000000 12 H 2.639632 0.000000 13 H 4.574452 2.492297 0.000000 14 H 1.080576 3.718231 5.562643 0.000000 15 O 3.329616 4.958191 5.963186 3.160943 0.000000 16 O 3.238078 4.953595 6.802735 3.032104 2.602257 17 S 2.848857 4.357600 5.815268 2.848217 1.413419 18 H 2.706203 4.929969 6.004997 2.100840 2.630363 19 H 1.080550 2.440980 4.767637 1.795670 4.073350 16 17 18 19 16 O 0.000000 17 S 1.412480 0.000000 18 H 3.986727 3.301230 0.000000 19 H 3.301140 3.252723 3.729375 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7621820 0.6241602 0.5551693 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6831798572 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= 0.000483 0.000129 0.000400 Rot= 1.000000 -0.000034 -0.000060 0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110707780199E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=6.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.78D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.27D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-09 Max=2.27D-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 0.000154214 -0.000123276 -0.000047879 2 6 0.000452354 -0.000064768 0.000222517 3 6 0.000468078 0.000088184 0.000339642 4 6 0.000282530 0.000123320 0.000283564 5 6 -0.000010258 0.000043951 -0.000000797 6 6 -0.000083432 -0.000080432 -0.000204467 7 1 0.000075628 0.000005612 0.000062091 8 1 0.000008163 -0.000019007 -0.000012445 9 1 0.000055071 -0.000013608 0.000030634 10 6 0.000700976 0.000163941 0.000554697 11 6 0.000385922 0.000239092 0.000536744 12 1 -0.000015246 0.000009696 -0.000005849 13 1 -0.000032976 -0.000005319 -0.000035124 14 1 0.000042088 0.000028301 0.000048902 15 8 -0.001176113 0.000172089 -0.000649382 16 8 0.000027248 -0.000697476 -0.000185918 17 16 -0.001419471 0.000084453 -0.001042286 18 1 0.000060460 0.000021719 0.000053326 19 1 0.000024764 0.000023528 0.000052029 ------------------------------------------------------------------- Cartesian Forces: Max 0.001419471 RMS 0.000367358 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 = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.006366722 at pt 95 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 5.38265 # 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 3.094938 0.245980 -0.606821 2 6 0 2.296936 1.190560 -0.072558 3 6 0 1.053167 0.854396 0.639375 4 6 0 0.704473 -0.585051 0.760231 5 6 0 1.623468 -1.552375 0.136782 6 6 0 2.748067 -1.165286 -0.496269 7 1 0 0.503950 2.885880 1.017661 8 1 0 4.013769 0.496582 -1.133536 9 1 0 2.538595 2.251365 -0.149949 10 6 0 0.273377 1.835266 1.126935 11 6 0 -0.402037 -1.016352 1.393126 12 1 0 1.354249 -2.604545 0.226834 13 1 0 3.432813 -1.884219 -0.944705 14 1 0 -1.082115 -0.371566 1.930974 15 8 0 -1.678693 1.203208 -0.764382 16 8 0 -3.234262 -0.802203 -0.183926 17 16 0 -2.115392 -0.140174 -0.735226 18 1 0 -0.658926 1.665304 1.646685 19 1 0 -0.669054 -2.059804 1.479306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347025 0.000000 3 C 2.468198 1.472011 0.000000 4 C 2.876415 2.526315 1.486002 0.000000 5 C 2.439723 2.832150 2.523963 1.472739 0.000000 6 C 1.457468 2.435787 2.870799 2.468145 1.347335 7 H 4.039954 2.697681 2.138146 3.486236 4.661264 8 H 1.088339 2.134197 3.469353 3.963297 3.394918 9 H 2.130685 1.090732 2.186562 3.498241 3.922768 10 C 3.673275 2.439102 1.344580 2.485609 3.778792 11 C 4.221623 3.781949 2.487057 1.345711 2.443030 12 H 3.442451 3.921877 3.496443 2.187482 1.089793 13 H 2.183133 3.391920 3.958792 3.469652 2.133884 14 H 4.926412 4.227571 2.780403 2.146651 3.454507 15 O 4.871207 4.035394 3.091159 3.346909 4.394270 16 O 6.429331 5.880277 4.669496 4.056134 4.925765 17 S 5.226197 4.656030 3.594226 3.222723 4.090695 18 H 4.602636 3.452288 2.145578 2.776464 4.224049 19 H 4.882232 4.665858 3.487705 2.139752 2.704720 6 7 8 9 10 6 C 0.000000 7 H 4.872370 0.000000 8 H 2.184014 4.759750 0.000000 9 H 3.440540 2.430166 2.494562 0.000000 10 C 4.214522 1.081154 4.570814 2.633398 0.000000 11 C 3.676295 4.023580 5.307761 4.659009 2.942578 12 H 2.130040 5.611879 4.305884 5.012435 4.657295 13 H 1.089420 5.931522 2.457922 4.305149 5.301726 14 H 4.603454 3.736402 6.009404 4.931486 2.711816 15 O 5.027708 3.281919 5.748018 4.388813 2.790547 16 O 6.001470 5.387021 7.424457 6.530797 4.580189 17 S 4.976061 4.369275 6.175007 5.265130 3.616106 18 H 4.920578 1.799377 5.561440 3.714230 1.080840 19 H 4.047192 5.103806 5.940612 5.615127 4.022923 11 12 13 14 15 11 C 0.000000 12 H 2.639533 0.000000 13 H 4.574354 2.492348 0.000000 14 H 1.080526 3.718354 5.562573 0.000000 15 O 3.348304 4.967921 5.974296 3.178170 0.000000 16 O 3.248762 4.946878 6.797017 3.047948 2.603536 17 S 2.869347 4.363152 5.819635 2.868767 1.412881 18 H 2.705838 4.929550 6.004726 2.099702 2.658327 19 H 1.080517 2.441144 4.767805 1.795765 4.086656 16 17 18 19 16 O 0.000000 17 S 1.412121 0.000000 18 H 4.009000 3.324837 0.000000 19 H 3.305782 3.268183 3.728880 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7524099 0.6207809 0.5530607 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3282993135 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= 0.000485 0.000130 0.000398 Rot= 1.000000 -0.000033 -0.000059 0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112466419097E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.22D-06 Max=6.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.40D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.75D-08 Max=5.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.26D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.32D-09 Max=2.28D-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 0.000147166 -0.000117655 -0.000038131 2 6 0.000421941 -0.000062901 0.000202121 3 6 0.000436659 0.000083065 0.000312897 4 6 0.000260062 0.000116685 0.000258116 5 6 -0.000014292 0.000042672 -0.000002132 6 6 -0.000076108 -0.000075337 -0.000181569 7 1 0.000070521 0.000005121 0.000056269 8 1 0.000008113 -0.000018122 -0.000010588 9 1 0.000051230 -0.000013225 0.000027577 10 6 0.000657134 0.000152160 0.000511532 11 6 0.000351520 0.000226701 0.000484748 12 1 -0.000014903 0.000009676 -0.000005737 13 1 -0.000030550 -0.000004792 -0.000031096 14 1 0.000039574 0.000026319 0.000045631 15 8 -0.001115267 0.000163838 -0.000587960 16 8 0.000044228 -0.000649402 -0.000175276 17 16 -0.001316410 0.000072348 -0.000963068 18 1 0.000057633 0.000020423 0.000050456 19 1 0.000021751 0.000022427 0.000046209 ------------------------------------------------------------------- Cartesian Forces: Max 0.001316410 RMS 0.000341330 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 = 0.000000030 at pt 35 Maximum DWI gradient std dev = 0.006691767 at pt 95 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 5.65181 # 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 3.097953 0.243632 -0.607626 2 6 0 2.304770 1.189587 -0.068715 3 6 0 1.061341 0.856021 0.645251 4 6 0 0.709163 -0.582813 0.765140 5 6 0 1.623206 -1.551692 0.136678 6 6 0 2.746665 -1.166805 -0.499635 7 1 0 0.519800 2.888264 1.030210 8 1 0 4.016237 0.492396 -1.136192 9 1 0 2.550062 2.249711 -0.143794 10 6 0 0.285815 1.838165 1.136682 11 6 0 -0.395440 -1.012065 1.402333 12 1 0 1.350919 -2.603195 0.225394 13 1 0 3.427354 -1.886822 -0.952435 14 1 0 -1.073796 -0.365398 1.940012 15 8 0 -1.694556 1.205595 -0.772615 16 8 0 -3.234212 -0.811870 -0.186079 17 16 0 -2.124366 -0.139458 -0.742177 18 1 0 -0.646307 1.669693 1.657222 19 1 0 -0.664490 -2.054900 1.489288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346995 0.000000 3 C 2.468301 1.472117 0.000000 4 C 2.876424 2.526395 1.486151 0.000000 5 C 2.439684 2.832194 2.524168 1.472809 0.000000 6 C 1.457532 2.435887 2.871047 2.468221 1.347290 7 H 4.040230 2.698010 2.138100 3.486330 4.661450 8 H 1.088352 2.134175 3.469463 3.963316 3.394862 9 H 2.130651 1.090719 2.186608 3.498323 3.922804 10 C 3.673317 2.439223 1.344451 2.485638 3.778855 11 C 4.221434 3.781850 2.486992 1.345519 2.442951 12 H 3.442452 3.921929 3.496615 2.187492 1.089802 13 H 2.183171 3.391968 3.959016 3.469736 2.133877 14 H 4.925938 4.227016 2.779762 2.146284 3.454436 15 O 4.890883 4.060830 3.118897 3.367635 4.408740 16 O 6.433358 5.890664 4.682387 4.062942 4.924024 17 S 5.238079 4.673024 3.614507 3.239978 4.100132 18 H 4.602463 3.452277 2.145276 2.776129 4.223750 19 H 4.882241 4.665895 3.487743 2.139709 2.704870 6 7 8 9 10 6 C 0.000000 7 H 4.872673 0.000000 8 H 2.184025 4.760100 0.000000 9 H 3.440619 2.430638 2.494530 0.000000 10 C 4.214636 1.081108 4.570896 2.633591 0.000000 11 C 3.676173 4.023520 5.307580 4.658935 2.942531 12 H 2.130020 5.612006 4.305870 5.012479 4.657313 13 H 1.089399 5.931796 2.457891 4.305165 5.301811 14 H 4.603265 3.735453 6.008933 4.930861 2.711009 15 O 5.042544 3.314352 5.766628 4.416150 2.822664 16 O 5.999599 5.409525 7.427842 6.544685 4.600323 17 S 4.984096 4.393185 6.185587 5.283604 3.640065 18 H 4.920367 1.799408 5.561341 3.714413 1.080832 19 H 4.047283 5.103741 5.940628 5.615157 4.022855 11 12 13 14 15 11 C 0.000000 12 H 2.639442 0.000000 13 H 4.574263 2.492399 0.000000 14 H 1.080483 3.718453 5.562493 0.000000 15 O 3.366915 4.977733 5.985762 3.195577 0.000000 16 O 3.259103 4.939796 6.791118 3.063821 2.604751 17 S 2.889558 4.368501 5.824010 2.889444 1.412385 18 H 2.705500 4.929160 6.004484 2.098645 2.686694 19 H 1.080488 2.441297 4.767960 1.795857 4.099765 16 17 18 19 16 O 0.000000 17 S 1.411786 0.000000 18 H 4.031522 3.348851 0.000000 19 H 3.309902 3.283229 3.728421 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7428353 0.6174321 0.5509455 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9772383316 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= 0.000486 0.000131 0.000397 Rot= 1.000000 -0.000031 -0.000058 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114101492555E-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=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=6.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.40D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.71D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.24D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=2.28D-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 0.000139499 -0.000112047 -0.000030640 2 6 0.000392846 -0.000060957 0.000183197 3 6 0.000407138 0.000077962 0.000288708 4 6 0.000239866 0.000109875 0.000236030 5 6 -0.000016983 0.000041123 -0.000002328 6 6 -0.000069488 -0.000070589 -0.000161242 7 1 0.000065768 0.000004598 0.000051135 8 1 0.000007886 -0.000017236 -0.000009100 9 1 0.000047560 -0.000012788 0.000024752 10 6 0.000615873 0.000140616 0.000472483 11 6 0.000321567 0.000214102 0.000440064 12 1 -0.000014410 0.000009594 -0.000005471 13 1 -0.000028302 -0.000004311 -0.000027533 14 1 0.000037294 0.000024394 0.000042620 15 8 -0.001056831 0.000155685 -0.000532731 16 8 0.000059971 -0.000603987 -0.000165661 17 16 -0.001223373 0.000063538 -0.000893147 18 1 0.000054868 0.000019106 0.000047555 19 1 0.000019251 0.000021323 0.000041310 ------------------------------------------------------------------- Cartesian Forces: Max 0.001223373 RMS 0.000317655 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 = 0.000000027 at pt 37 Maximum DWI gradient std dev = 0.007070835 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 5.92097 # 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 3.101017 0.241233 -0.608351 2 6 0 2.312599 1.188574 -0.064968 3 6 0 1.069543 0.857633 0.651069 4 6 0 0.713822 -0.580546 0.769975 5 6 0 1.622881 -1.550989 0.136573 6 6 0 2.745289 -1.168340 -0.502851 7 1 0 0.535666 2.890625 1.042495 8 1 0 4.018790 0.488130 -1.138705 9 1 0 2.561500 2.247997 -0.137855 10 6 0 0.298316 1.841063 1.146363 11 6 0 -0.388951 -1.007727 1.411348 12 1 0 1.347473 -2.601802 0.223931 13 1 0 3.421954 -1.889452 -0.959871 14 1 0 -1.065410 -0.359231 1.949141 15 8 0 -1.710683 1.208070 -0.780636 16 8 0 -3.233939 -0.821586 -0.188233 17 16 0 -2.133308 -0.138752 -0.749135 18 1 0 -0.633466 1.674130 1.667995 19 1 0 -0.660135 -2.049932 1.498913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346968 0.000000 3 C 2.468395 1.472215 0.000000 4 C 2.876423 2.526460 1.486282 0.000000 5 C 2.439643 2.832231 2.524352 1.472871 0.000000 6 C 1.457590 2.435981 2.871275 2.468288 1.347250 7 H 4.040494 2.698322 2.138058 3.486406 4.661616 8 H 1.088366 2.134156 3.469565 3.963325 3.394808 9 H 2.130621 1.090707 2.186652 3.498389 3.922832 10 C 3.673365 2.439344 1.344337 2.485660 3.778911 11 C 4.221252 3.781748 2.486926 1.345344 2.442878 12 H 3.442449 3.921974 3.496768 2.187500 1.089811 13 H 2.183206 3.392015 3.959222 3.469810 2.133871 14 H 4.925489 4.226497 2.779168 2.145944 3.454360 15 O 4.910897 4.086485 3.146783 3.388475 4.423384 16 O 6.437216 5.900849 4.695121 4.069531 4.922015 17 S 5.249988 4.689986 3.634778 3.257150 4.109483 18 H 4.602316 3.452278 2.145005 2.775822 4.223476 19 H 4.882240 4.665918 3.487773 2.139674 2.705010 6 7 8 9 10 6 C 0.000000 7 H 4.872958 0.000000 8 H 2.184035 4.760438 0.000000 9 H 3.440691 2.431091 2.494499 0.000000 10 C 4.214747 1.081065 4.570983 2.633784 0.000000 11 C 3.676060 4.023446 5.307404 4.658856 2.942475 12 H 2.130003 5.612114 4.305855 5.012514 4.657324 13 H 1.089379 5.932054 2.457864 4.305180 5.301894 14 H 4.603080 3.734569 6.008486 4.930281 2.710257 15 O 5.057685 3.346771 5.785619 4.443666 2.854835 16 O 5.997532 5.431861 7.431071 6.558353 4.620354 17 S 4.992136 4.417067 6.196213 5.302025 3.664066 18 H 4.920182 1.799438 5.561263 3.714597 1.080826 19 H 4.047366 5.103661 5.940633 5.615170 4.022781 11 12 13 14 15 11 C 0.000000 12 H 2.639356 0.000000 13 H 4.574179 2.492448 0.000000 14 H 1.080447 3.718532 5.562406 0.000000 15 O 3.385487 4.987644 5.997560 3.213174 0.000000 16 O 3.269138 4.932381 6.785033 3.079717 2.605907 17 S 2.909568 4.373707 5.828404 2.910276 1.411926 18 H 2.705183 4.928796 6.004267 2.097659 2.715400 19 H 1.080462 2.441440 4.768104 1.795946 4.112733 16 17 18 19 16 O 0.000000 17 S 1.411474 0.000000 18 H 4.054212 3.373216 0.000000 19 H 3.313573 3.297964 3.727994 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7334380 0.6141148 0.5488270 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6300247643 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= 0.000487 0.000131 0.000396 Rot= 1.000000 -0.000029 -0.000057 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115623408505E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-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=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.67D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.23D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.28D-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 0.000131294 -0.000106453 -0.000025083 2 6 0.000365148 -0.000059001 0.000165760 3 6 0.000379423 0.000072839 0.000266806 4 6 0.000221803 0.000102910 0.000217015 5 6 -0.000018451 0.000039329 -0.000001492 6 6 -0.000063618 -0.000066157 -0.000143341 7 1 0.000061284 0.000004071 0.000046519 8 1 0.000007505 -0.000016347 -0.000007936 9 1 0.000044074 -0.000012322 0.000022166 10 6 0.000576664 0.000129374 0.000436582 11 6 0.000295587 0.000201362 0.000401797 12 1 -0.000013789 0.000009443 -0.000005063 13 1 -0.000026247 -0.000003860 -0.000024400 14 1 0.000035234 0.000022526 0.000039882 15 8 -0.001000588 0.000147733 -0.000482508 16 8 0.000074574 -0.000560987 -0.000157127 17 16 -0.001139223 0.000057543 -0.000831397 18 1 0.000052130 0.000017786 0.000044617 19 1 0.000017198 0.000020211 0.000037204 ------------------------------------------------------------------- Cartesian Forces: Max 0.001139223 RMS 0.000296027 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 42 Maximum DWI gradient std dev = 0.007523820 at pt 95 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 6.19014 # 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 3.104109 0.238788 -0.609020 2 6 0 2.320403 1.187521 -0.061322 3 6 0 1.077762 0.859223 0.656830 4 6 0 0.718457 -0.578264 0.774761 5 6 0 1.622513 -1.550275 0.136489 6 6 0 2.743937 -1.169888 -0.505925 7 1 0 0.551515 2.892949 1.054516 8 1 0 4.021391 0.483799 -1.141120 9 1 0 2.572881 2.246226 -0.132139 10 6 0 0.310852 1.843948 1.155969 11 6 0 -0.382540 -1.003361 1.420222 12 1 0 1.343946 -2.600376 0.222487 13 1 0 3.416609 -1.892103 -0.967033 14 1 0 -1.056950 -0.353084 1.958378 15 8 0 -1.727047 1.210633 -0.788436 16 8 0 -3.233430 -0.831336 -0.190393 17 16 0 -2.142227 -0.138040 -0.756122 18 1 0 -0.620448 1.678589 1.678949 19 1 0 -0.655941 -2.044923 1.508259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346945 0.000000 3 C 2.468481 1.472305 0.000000 4 C 2.876414 2.526513 1.486398 0.000000 5 C 2.439602 2.832262 2.524518 1.472926 0.000000 6 C 1.457642 2.436069 2.871487 2.468349 1.347213 7 H 4.040749 2.698619 2.138020 3.486467 4.661764 8 H 1.088379 2.134139 3.469658 3.963326 3.394754 9 H 2.130593 1.090695 2.186694 3.498443 3.922854 10 C 3.673418 2.439465 1.344237 2.485674 3.778960 11 C 4.221075 3.781645 2.486859 1.345185 2.442810 12 H 3.442445 3.922012 3.496903 2.187505 1.089820 13 H 2.183238 3.392060 3.959411 3.469876 2.133867 14 H 4.925063 4.226011 2.778616 2.145629 3.454282 15 O 4.931201 4.112309 3.174781 3.409433 4.438203 16 O 6.440870 5.910796 4.707669 4.075903 4.919746 17 S 5.261908 4.706902 3.655037 3.274281 4.118789 18 H 4.602190 3.452289 2.144762 2.775538 4.223224 19 H 4.882230 4.665930 3.487796 2.139644 2.705139 6 7 8 9 10 6 C 0.000000 7 H 4.873226 0.000000 8 H 2.184042 4.760762 0.000000 9 H 3.440758 2.431526 2.494469 0.000000 10 C 4.214855 1.081025 4.571074 2.633974 0.000000 11 C 3.675953 4.023361 5.307233 4.658772 2.942413 12 H 2.129989 5.612204 4.305841 5.012543 4.657326 13 H 1.089359 5.932297 2.457840 4.305194 5.301975 14 H 4.602901 3.733745 6.008061 4.929740 2.709555 15 O 5.073105 3.379128 5.804931 4.471304 2.887011 16 O 5.995256 5.453981 7.434103 6.571759 4.640234 17 S 5.000191 4.440895 6.206858 5.320368 3.688084 18 H 4.920019 1.799468 5.561203 3.714781 1.080820 19 H 4.047443 5.103568 5.940629 5.615171 4.022700 11 12 13 14 15 11 C 0.000000 12 H 2.639276 0.000000 13 H 4.574099 2.492496 0.000000 14 H 1.080417 3.718594 5.562314 0.000000 15 O 3.404061 4.997675 6.009665 3.230979 0.000000 16 O 3.278909 4.924667 6.778747 3.095643 2.607006 17 S 2.929462 4.378833 5.832828 2.931310 1.411501 18 H 2.704884 4.928455 6.004073 2.096738 2.744364 19 H 1.080439 2.441574 4.768237 1.796033 4.125617 16 17 18 19 16 O 0.000000 17 S 1.411181 0.000000 18 H 4.076989 3.397870 0.000000 19 H 3.316875 3.312502 3.727591 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7241972 0.6108297 0.5467081 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2866524634 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= 0.000488 0.000129 0.000395 Rot= 1.000000 -0.000027 -0.000056 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117041186580E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.41D-05 Max=6.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=9.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.38D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.63D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.27D-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 0.000122679 -0.000100868 -0.000021138 2 6 0.000338881 -0.000057090 0.000149787 3 6 0.000353391 0.000067673 0.000246832 4 6 0.000205704 0.000095803 0.000200769 5 6 -0.000018869 0.000037317 0.000000176 6 6 -0.000058462 -0.000062037 -0.000127620 7 1 0.000057019 0.000003566 0.000042306 8 1 0.000006999 -0.000015459 -0.000007037 9 1 0.000040779 -0.000011842 0.000019818 10 6 0.000539113 0.000118519 0.000403096 11 6 0.000273169 0.000188545 0.000369179 12 1 -0.000013061 0.000009224 -0.000004542 13 1 -0.000024390 -0.000003426 -0.000021653 14 1 0.000033377 0.000020711 0.000037409 15 8 -0.000946380 0.000140125 -0.000436330 16 8 0.000088168 -0.000520183 -0.000149734 17 16 -0.001063052 0.000053858 -0.000776747 18 1 0.000049390 0.000016477 0.000041638 19 1 0.000015544 0.000019088 0.000033790 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063052 RMS 0.000276195 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 = 0.000000022 at pt 43 Maximum DWI gradient std dev = 0.008055046 at pt 95 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 6.45930 # 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 3.107207 0.236303 -0.609653 2 6 0 2.328167 1.186430 -0.057782 3 6 0 1.085985 0.860782 0.662540 4 6 0 0.723083 -0.575983 0.779525 5 6 0 1.622118 -1.549557 0.136448 6 6 0 2.742606 -1.171450 -0.508869 7 1 0 0.567312 2.895227 1.066258 8 1 0 4.024008 0.479413 -1.143477 9 1 0 2.584179 2.244402 -0.126646 10 6 0 0.323395 1.846804 1.165480 11 6 0 -0.376175 -0.998989 1.429008 12 1 0 1.340375 -2.598928 0.221103 13 1 0 3.411315 -1.894770 -0.973946 14 1 0 -1.048398 -0.346979 1.967750 15 8 0 -1.743625 1.213286 -0.796000 16 8 0 -3.232672 -0.841110 -0.192565 17 16 0 -2.151130 -0.137301 -0.763161 18 1 0 -0.607302 1.683046 1.690024 19 1 0 -0.651853 -2.039899 1.517408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346925 0.000000 3 C 2.468559 1.472387 0.000000 4 C 2.876399 2.526554 1.486498 0.000000 5 C 2.439560 2.832288 2.524667 1.472976 0.000000 6 C 1.457690 2.436152 2.871682 2.468403 1.347180 7 H 4.040992 2.698900 2.137985 3.486515 4.661896 8 H 1.088391 2.134124 3.469743 3.963320 3.394703 9 H 2.130567 1.090683 2.186733 3.498485 3.922869 10 C 3.673475 2.439584 1.344147 2.485681 3.779002 11 C 4.220904 3.781542 2.486792 1.345039 2.442746 12 H 3.442439 3.922046 3.497024 2.187508 1.089828 13 H 2.183269 3.392102 3.959585 3.469936 2.133864 14 H 4.924660 4.225555 2.778102 2.145336 3.454203 15 O 4.951746 4.138257 3.202857 3.430511 4.453199 16 O 6.444287 5.920473 4.720004 4.082064 4.917228 17 S 5.273827 4.723762 3.675284 3.291416 4.128095 18 H 4.602082 3.452308 2.144543 2.775274 4.222989 19 H 4.882214 4.665933 3.487811 2.139619 2.705259 6 7 8 9 10 6 C 0.000000 7 H 4.873478 0.000000 8 H 2.184049 4.761075 0.000000 9 H 3.440819 2.431942 2.494441 0.000000 10 C 4.214959 1.080986 4.571168 2.634163 0.000000 11 C 3.675854 4.023267 5.307067 4.658684 2.942344 12 H 2.129977 5.612278 4.305827 5.012566 4.657321 13 H 1.089340 5.932526 2.457819 4.305208 5.302053 14 H 4.602728 3.732976 6.007659 4.929236 2.708900 15 O 5.088779 3.411358 5.824508 4.499013 2.919131 16 O 5.992755 5.475831 7.436895 6.584867 4.659912 17 S 5.008271 4.464632 6.217500 5.338615 3.712090 18 H 4.919874 1.799496 5.561159 3.714964 1.080815 19 H 4.047512 5.103466 5.940616 5.615162 4.022614 11 12 13 14 15 11 C 0.000000 12 H 2.639202 0.000000 13 H 4.574024 2.492544 0.000000 14 H 1.080391 3.718642 5.562219 0.000000 15 O 3.422681 5.007847 6.022050 3.249012 0.000000 16 O 3.288465 4.916687 6.772246 3.111620 2.608052 17 S 2.949336 4.383948 5.837288 2.952602 1.411107 18 H 2.704600 4.928132 6.003898 2.095876 2.773485 19 H 1.080419 2.441699 4.768359 1.796116 4.138482 16 17 18 19 16 O 0.000000 17 S 1.410907 0.000000 18 H 4.099764 3.422745 0.000000 19 H 3.319899 3.326966 3.727211 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7150916 0.6075770 0.5445915 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.9470872507 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= 0.000488 0.000127 0.000394 Rot= 1.000000 -0.000025 -0.000056 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118362734696E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.00D-06 Max=5.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=9.84D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.58D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.20D-08 Max=1.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.25D-09 Max=2.26D-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 0.000113844 -0.000095329 -0.000018439 2 6 0.000314028 -0.000055250 0.000135170 3 6 0.000328919 0.000062464 0.000228496 4 6 0.000191374 0.000088567 0.000186940 5 6 -0.000018422 0.000035117 0.000002470 6 6 -0.000053944 -0.000058213 -0.000113836 7 1 0.000052932 0.000003099 0.000038406 8 1 0.000006403 -0.000014576 -0.000006346 9 1 0.000037673 -0.000011362 0.000017696 10 6 0.000502961 0.000108126 0.000371491 11 6 0.000253971 0.000175715 0.000341524 12 1 -0.000012256 0.000008940 -0.000003938 13 1 -0.000022718 -0.000003007 -0.000019247 14 1 0.000031724 0.000018952 0.000035212 15 8 -0.000894151 0.000132956 -0.000393474 16 8 0.000100828 -0.000481431 -0.000143499 17 16 -0.000994034 0.000052086 -0.000728237 18 1 0.000046633 0.000015196 0.000038636 19 1 0.000014237 0.000017949 0.000030976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000994034 RMS 0.000257955 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 = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.008677162 at pt 95 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 6.72847 # 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 3.110292 0.233782 -0.610271 2 6 0 2.335873 1.185298 -0.054347 3 6 0 1.094201 0.862300 0.668199 4 6 0 0.727711 -0.573718 0.784293 5 6 0 1.621713 -1.548845 0.136472 6 6 0 2.741290 -1.173025 -0.511693 7 1 0 0.583013 2.897450 1.077697 8 1 0 4.026608 0.474986 -1.145813 9 1 0 2.595373 2.242526 -0.121374 10 6 0 0.335912 1.849619 1.174871 11 6 0 -0.369817 -0.994636 1.437768 12 1 0 1.336795 -2.597472 0.219815 13 1 0 3.406066 -1.897446 -0.980637 14 1 0 -1.039734 -0.340938 1.977295 15 8 0 -1.760393 1.216032 -0.803310 16 8 0 -3.231651 -0.850896 -0.194759 17 16 0 -2.160030 -0.136516 -0.770276 18 1 0 -0.594083 1.687479 1.701150 19 1 0 -0.647815 -2.034886 1.526448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346907 0.000000 3 C 2.468631 1.472463 0.000000 4 C 2.876379 2.526587 1.486587 0.000000 5 C 2.439519 2.832309 2.524802 1.473020 0.000000 6 C 1.457734 2.436230 2.871863 2.468452 1.347149 7 H 4.041225 2.699168 2.137952 3.486550 4.662011 8 H 1.088402 2.134110 3.469821 3.963308 3.394652 9 H 2.130542 1.090671 2.186770 3.498517 3.922880 10 C 3.673533 2.439702 1.344068 2.485683 3.779037 11 C 4.220738 3.781439 2.486725 1.344905 2.442686 12 H 3.442432 3.922075 3.497130 2.187510 1.089836 13 H 2.183297 3.392143 3.959744 3.469989 2.133862 14 H 4.924278 4.225126 2.777624 2.145064 3.454124 15 O 4.972489 4.164287 3.230971 3.451717 4.468376 16 O 6.447435 5.929851 4.732097 4.088022 4.914468 17 S 5.285737 4.740559 3.695520 3.308607 4.137445 18 H 4.601989 3.452333 2.144345 2.775028 4.222768 19 H 4.882191 4.665929 3.487821 2.139597 2.705370 6 7 8 9 10 6 C 0.000000 7 H 4.873714 0.000000 8 H 2.184053 4.761374 0.000000 9 H 3.440876 2.432343 2.494415 0.000000 10 C 4.215059 1.080950 4.571261 2.634349 0.000000 11 C 3.675760 4.023167 5.306904 4.658594 2.942271 12 H 2.129967 5.612336 4.305814 5.012585 4.657308 13 H 1.089321 5.932739 2.457801 4.305220 5.302127 14 H 4.602562 3.732257 6.007275 4.928763 2.708288 15 O 5.104683 3.443385 5.844300 4.526745 2.951122 16 O 5.990012 5.497354 7.439408 6.597640 4.679335 17 S 5.016389 4.488234 6.228118 5.356750 3.736048 18 H 4.919744 1.799522 5.561127 3.715145 1.080810 19 H 4.047574 5.103357 5.940594 5.615143 4.022524 11 12 13 14 15 11 C 0.000000 12 H 2.639131 0.000000 13 H 4.573952 2.492590 0.000000 14 H 1.080370 3.718678 5.562123 0.000000 15 O 3.441393 5.018184 6.034691 3.267303 0.000000 16 O 3.297863 4.908472 6.765513 3.127679 2.609047 17 S 2.969291 4.389119 5.841794 2.974222 1.410741 18 H 2.704332 4.927824 6.003738 2.095074 2.802652 19 H 1.080401 2.441817 4.768471 1.796196 4.151394 16 17 18 19 16 O 0.000000 17 S 1.410649 0.000000 18 H 4.122449 3.447767 0.000000 19 H 3.322740 3.341489 3.726850 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7061007 0.6043569 0.5424793 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.6112723361 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= 0.000487 0.000125 0.000393 Rot= 1.000000 -0.000022 -0.000055 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119595115384E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.38D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.95D-06 Max=5.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=9.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.35D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.54D-08 Max=5.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=2.26D-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 0.000104964 -0.000089879 -0.000016686 2 6 0.000290583 -0.000053501 0.000121824 3 6 0.000305907 0.000057215 0.000211534 4 6 0.000178608 0.000081247 0.000175187 5 6 -0.000017288 0.000032754 0.000005198 6 6 -0.000049974 -0.000054680 -0.000101748 7 1 0.000049005 0.000002682 0.000034764 8 1 0.000005751 -0.000013704 -0.000005814 9 1 0.000034750 -0.000010888 0.000015785 10 6 0.000468033 0.000098261 0.000341383 11 6 0.000237704 0.000162939 0.000318245 12 1 -0.000011402 0.000008600 -0.000003280 13 1 -0.000021217 -0.000002600 -0.000017133 14 1 0.000030261 0.000017252 0.000033273 15 8 -0.000843922 0.000126289 -0.000353416 16 8 0.000112642 -0.000444623 -0.000138421 17 16 -0.000931500 0.000051881 -0.000685011 18 1 0.000043854 0.000013962 0.000035632 19 1 0.000013241 0.000016795 0.000028687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000931500 RMS 0.000241150 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 = 0.000000018 at pt 47 Maximum DWI gradient std dev = 0.009398306 at pt 95 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 6.99763 # 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 3.113346 0.231230 -0.610892 2 6 0 2.343509 1.184126 -0.051019 3 6 0 1.102398 0.863768 0.673805 4 6 0 0.732357 -0.571484 0.789095 5 6 0 1.621317 -1.548148 0.136577 6 6 0 2.739988 -1.174614 -0.514408 7 1 0 0.598567 2.899610 1.088792 8 1 0 4.029165 0.470527 -1.148159 9 1 0 2.606444 2.240600 -0.116320 10 6 0 0.348364 1.852380 1.184107 11 6 0 -0.363427 -0.990327 1.446562 12 1 0 1.333237 -2.596019 0.218657 13 1 0 3.400855 -1.900127 -0.987130 14 1 0 -1.030928 -0.334987 1.987056 15 8 0 -1.777330 1.218879 -0.810339 16 8 0 -3.230355 -0.860684 -0.196988 17 16 0 -2.168938 -0.135665 -0.777491 18 1 0 -0.580849 1.691868 1.712254 19 1 0 -0.643762 -2.029912 1.535471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346891 0.000000 3 C 2.468696 1.472533 0.000000 4 C 2.876356 2.526612 1.486664 0.000000 5 C 2.439477 2.832327 2.524922 1.473059 0.000000 6 C 1.457773 2.436304 2.872029 2.468496 1.347121 7 H 4.041446 2.699421 2.137922 3.486575 4.662111 8 H 1.088413 2.134099 3.469893 3.963292 3.394603 9 H 2.130520 1.090659 2.186805 3.498542 3.922887 10 C 3.673591 2.439816 1.343997 2.485679 3.779063 11 C 4.220577 3.781335 2.486658 1.344781 2.442629 12 H 3.442423 3.922100 3.497224 2.187510 1.089844 13 H 2.183323 3.392182 3.959890 3.470036 2.133861 14 H 4.923915 4.224722 2.777179 2.144811 3.454046 15 O 4.993389 4.190357 3.259083 3.473055 4.483737 16 O 6.450282 5.938899 4.743919 4.093785 4.911476 17 S 5.297631 4.757288 3.715746 3.325904 4.146886 18 H 4.601907 3.452362 2.144166 2.774796 4.222558 19 H 4.882162 4.665917 3.487826 2.139578 2.705473 6 7 8 9 10 6 C 0.000000 7 H 4.873934 0.000000 8 H 2.184057 4.761659 0.000000 9 H 3.440929 2.432727 2.494391 0.000000 10 C 4.215153 1.080915 4.571354 2.634531 0.000000 11 C 3.675671 4.023064 5.306745 4.658501 2.942195 12 H 2.129959 5.612380 4.305800 5.012599 4.657287 13 H 1.089303 5.932937 2.457784 4.305231 5.302196 14 H 4.602402 3.731588 6.006910 4.928318 2.707720 15 O 5.120796 3.475117 5.864260 4.554454 2.982903 16 O 5.987012 5.518486 7.441605 6.610045 4.698443 17 S 5.024558 4.511651 6.238698 5.374761 3.759920 18 H 4.919624 1.799546 5.561103 3.715324 1.080805 19 H 4.047630 5.103243 5.940565 5.615116 4.022433 11 12 13 14 15 11 C 0.000000 12 H 2.639065 0.000000 13 H 4.573884 2.492636 0.000000 14 H 1.080352 3.718706 5.562027 0.000000 15 O 3.460248 5.028708 6.047566 3.285884 0.000000 16 O 3.307165 4.900053 6.758529 3.143864 2.609993 17 S 2.989436 4.394415 5.846356 2.996250 1.410400 18 H 2.704078 4.927528 6.003588 2.094333 2.831742 19 H 1.080384 2.441926 4.768573 1.796273 4.164426 16 17 18 19 16 O 0.000000 17 S 1.410405 0.000000 18 H 4.144950 3.472857 0.000000 19 H 3.325503 3.356208 3.726508 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6972051 0.6011694 0.5403737 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2791404125 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= 0.000486 0.000121 0.000392 Rot= 1.000000 -0.000019 -0.000055 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120744784729E-01 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.37D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.90D-06 Max=5.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=9.68D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.50D-08 Max=5.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000096223 -0.000084573 -0.000015593 2 6 0.000268519 -0.000051855 0.000109646 3 6 0.000284269 0.000051944 0.000195712 4 6 0.000167224 0.000073870 0.000165214 5 6 -0.000015636 0.000030265 0.000008172 6 6 -0.000046461 -0.000051434 -0.000091117 7 1 0.000045221 0.000002328 0.000031328 8 1 0.000005071 -0.000012851 -0.000005398 9 1 0.000032008 -0.000010425 0.000014063 10 6 0.000434252 0.000088987 0.000312563 11 6 0.000224103 0.000150299 0.000298803 12 1 -0.000010526 0.000008212 -0.000002605 13 1 -0.000019867 -0.000002207 -0.000015273 14 1 0.000028993 0.000015610 0.000031590 15 8 -0.000795775 0.000120170 -0.000315828 16 8 0.000123698 -0.000409683 -0.000134488 17 16 -0.000874899 0.000052934 -0.000646299 18 1 0.000041064 0.000012783 0.000032656 19 1 0.000012518 0.000015625 0.000026855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874899 RMS 0.000225667 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 = 0.000000017 at pt 57 Maximum DWI gradient std dev = 0.010230781 at pt 95 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 7.26679 # 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 3.116354 0.228650 -0.611528 2 6 0 2.351060 1.182911 -0.047799 3 6 0 1.110561 0.865177 0.679354 4 6 0 0.737035 -0.569297 0.793955 5 6 0 1.620945 -1.547477 0.136783 6 6 0 2.738697 -1.176217 -0.517023 7 1 0 0.613919 2.901698 1.099497 8 1 0 4.031657 0.466047 -1.150536 9 1 0 2.617373 2.238625 -0.111481 10 6 0 0.360710 1.855076 1.193148 11 6 0 -0.356962 -0.986089 1.455456 12 1 0 1.329731 -2.594583 0.217656 13 1 0 3.395677 -1.902809 -0.993449 14 1 0 -1.021946 -0.329154 1.997085 15 8 0 -1.794415 1.221834 -0.817060 16 8 0 -3.228769 -0.870466 -0.199266 17 16 0 -2.177866 -0.134726 -0.784828 18 1 0 -0.567661 1.696194 1.723256 19 1 0 -0.639629 -2.025009 1.544571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346877 0.000000 3 C 2.468755 1.472597 0.000000 4 C 2.876328 2.526630 1.486732 0.000000 5 C 2.439436 2.832341 2.525029 1.473095 0.000000 6 C 1.457809 2.436374 2.872183 2.468536 1.347095 7 H 4.041654 2.699662 2.137894 3.486591 4.662196 8 H 1.088424 2.134088 3.469958 3.963271 3.394554 9 H 2.130499 1.090647 2.186838 3.498558 3.922890 10 C 3.673648 2.439927 1.343934 2.485671 3.779082 11 C 4.220419 3.781232 2.486592 1.344666 2.442575 12 H 3.442414 3.922122 3.497305 2.187509 1.089852 13 H 2.183348 3.392219 3.960022 3.470079 2.133860 14 H 4.923569 4.224341 2.776765 2.144575 3.453970 15 O 5.014410 4.216424 3.287148 3.494533 4.499287 16 O 6.452798 5.947586 4.755440 4.099364 4.908258 17 S 5.309505 4.773944 3.735959 3.343360 4.156465 18 H 4.601833 3.452394 2.144003 2.774578 4.222356 19 H 4.882126 4.665898 3.487827 2.139562 2.705568 6 7 8 9 10 6 C 0.000000 7 H 4.874137 0.000000 8 H 2.184059 4.761930 0.000000 9 H 3.440978 2.433097 2.494368 0.000000 10 C 4.215239 1.080881 4.571445 2.634709 0.000000 11 C 3.675585 4.022959 5.306587 4.658405 2.942121 12 H 2.129953 5.612409 4.305788 5.012609 4.657258 13 H 1.089285 5.933118 2.457769 4.305242 5.302257 14 H 4.602249 3.730968 6.006560 4.927898 2.707196 15 O 5.137098 3.506452 5.884347 4.582093 3.014381 16 O 5.983737 5.539157 7.443451 6.622048 4.717176 17 S 5.032794 4.534823 6.249228 5.392634 3.783658 18 H 4.919512 1.799568 5.561085 3.715498 1.080801 19 H 4.047679 5.103128 5.940528 5.615081 4.022342 11 12 13 14 15 11 C 0.000000 12 H 2.639003 0.000000 13 H 4.573818 2.492681 0.000000 14 H 1.080338 3.718727 5.561931 0.000000 15 O 3.479299 5.039441 6.060658 3.304797 0.000000 16 O 3.316436 4.891455 6.751278 3.160229 2.610893 17 S 3.009881 4.399900 5.850986 3.018774 1.410081 18 H 2.703840 4.927241 6.003446 2.093655 2.860620 19 H 1.080369 2.442028 4.768666 1.796346 4.177657 16 17 18 19 16 O 0.000000 17 S 1.410175 0.000000 18 H 4.167173 3.497930 0.000000 19 H 3.328300 3.371267 3.726186 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6883867 0.5980147 0.5382763 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9506253164 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= 0.000485 0.000116 0.000392 Rot= 1.000000 -0.000015 -0.000055 0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121817790751E-01 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.85D-06 Max=5.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=9.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.32D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.46D-08 Max=5.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000087770 -0.000079469 -0.000014949 2 6 0.000247820 -0.000050306 0.000098550 3 6 0.000263947 0.000046687 0.000180886 4 6 0.000157044 0.000066476 0.000156773 5 6 -0.000013614 0.000027679 0.000011245 6 6 -0.000043320 -0.000048469 -0.000081748 7 1 0.000041582 0.000002042 0.000028080 8 1 0.000004395 -0.000012024 -0.000005059 9 1 0.000029444 -0.000009971 0.000012518 10 6 0.000401603 0.000080339 0.000284894 11 6 0.000212927 0.000137886 0.000282702 12 1 -0.000009645 0.000007785 -0.000001935 13 1 -0.000018653 -0.000001829 -0.000013631 14 1 0.000027913 0.000014027 0.000030140 15 8 -0.000749847 0.000114612 -0.000280532 16 8 0.000134071 -0.000376562 -0.000131669 17 16 -0.000823748 0.000054983 -0.000611424 18 1 0.000038275 0.000011670 0.000029741 19 1 0.000012037 0.000014444 0.000025419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823748 RMS 0.000211421 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 = 0.000000016 at pt 61 Maximum DWI gradient std dev = 0.011184331 at pt 95 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 7.53595 # 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 3.119305 0.226046 -0.612189 2 6 0 2.358511 1.181651 -0.044688 3 6 0 1.118674 0.866516 0.684840 4 6 0 0.741760 -0.567176 0.798900 5 6 0 1.620612 -1.546842 0.137102 6 6 0 2.737416 -1.177836 -0.519546 7 1 0 0.629008 2.903709 1.109756 8 1 0 4.034066 0.461555 -1.152961 9 1 0 2.628139 2.236602 -0.106852 10 6 0 0.372906 1.857695 1.201950 11 6 0 -0.350375 -0.981949 1.464515 12 1 0 1.326307 -2.593179 0.216835 13 1 0 3.390529 -1.905490 -0.999615 14 1 0 -1.012747 -0.323466 2.007441 15 8 0 -1.811627 1.224907 -0.823441 16 8 0 -3.226878 -0.880232 -0.201609 17 16 0 -2.186825 -0.133676 -0.792306 18 1 0 -0.554582 1.700441 1.734076 19 1 0 -0.635345 -2.020207 1.553843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346865 0.000000 3 C 2.468807 1.472657 0.000000 4 C 2.876298 2.526642 1.486790 0.000000 5 C 2.439395 2.832352 2.525125 1.473127 0.000000 6 C 1.457843 2.436440 2.872324 2.468572 1.347072 7 H 4.041850 2.699889 2.137868 3.486600 4.662267 8 H 1.088433 2.134079 3.470017 3.963247 3.394507 9 H 2.130480 1.090635 2.186869 3.498568 3.922890 10 C 3.673702 2.440035 1.343878 2.485659 3.779093 11 C 4.220264 3.781128 2.486528 1.344560 2.442524 12 H 3.442404 3.922140 3.497375 2.187507 1.089860 13 H 2.183370 3.392254 3.960142 3.470117 2.133860 14 H 4.923238 4.223978 2.776380 2.144355 3.453895 15 O 5.035518 4.242449 3.315120 3.516154 4.515030 16 O 6.454956 5.955884 4.766628 4.104767 4.904819 17 S 5.321359 4.790522 3.756151 3.361023 4.166223 18 H 4.601765 3.452427 2.143854 2.774372 4.222160 19 H 4.882083 4.665873 3.487824 2.139546 2.705655 6 7 8 9 10 6 C 0.000000 7 H 4.874322 0.000000 8 H 2.184060 4.762187 0.000000 9 H 3.441023 2.433453 2.494346 0.000000 10 C 4.215318 1.080848 4.571532 2.634883 0.000000 11 C 3.675503 4.022857 5.306431 4.658306 2.942049 12 H 2.129949 5.612424 4.305775 5.012616 4.657221 13 H 1.089267 5.933282 2.457754 4.305251 5.302310 14 H 4.602101 3.730396 6.006223 4.927498 2.706716 15 O 5.153573 3.537276 5.904525 4.609615 3.045458 16 O 5.980172 5.559293 7.444916 6.633616 4.735469 17 S 5.041113 4.557681 6.259701 5.410355 3.807209 18 H 4.919404 1.799587 5.561070 3.715669 1.080796 19 H 4.047721 5.103013 5.940482 5.615038 4.022253 11 12 13 14 15 11 C 0.000000 12 H 2.638946 0.000000 13 H 4.573754 2.492725 0.000000 14 H 1.080325 3.718741 5.561836 0.000000 15 O 3.498601 5.050404 6.073948 3.324088 0.000000 16 O 3.325746 4.882702 6.743741 3.176833 2.611746 17 S 3.030736 4.405635 5.855697 3.041885 1.409784 18 H 2.703623 4.926960 6.003307 2.093046 2.889150 19 H 1.080355 2.442123 4.768749 1.796416 4.191167 16 17 18 19 16 O 0.000000 17 S 1.409957 0.000000 18 H 4.189023 3.522898 0.000000 19 H 3.331246 3.386814 3.725886 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6796299 0.5948932 0.5361891 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6256763988 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= 0.000483 0.000110 0.000391 Rot= 1.000000 -0.000011 -0.000055 0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122819922800E-01 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.33D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=9.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.42D-08 Max=5.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.15D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.18D-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 0.000079730 -0.000074603 -0.000014578 2 6 0.000228474 -0.000048857 0.000088456 3 6 0.000244886 0.000041472 0.000166924 4 6 0.000147915 0.000059121 0.000149654 5 6 -0.000011344 0.000025033 0.000014280 6 6 -0.000040489 -0.000045797 -0.000073453 7 1 0.000038088 0.000001825 0.000025004 8 1 0.000003744 -0.000011230 -0.000004767 9 1 0.000027052 -0.000009529 0.000011134 10 6 0.000370135 0.000072349 0.000258365 11 6 0.000203950 0.000125786 0.000269481 12 1 -0.000008782 0.000007332 -0.000001291 13 1 -0.000017559 -0.000001470 -0.000012181 14 1 0.000027013 0.000012509 0.000028896 15 8 -0.000706305 0.000109603 -0.000247467 16 8 0.000143823 -0.000345227 -0.000129912 17 16 -0.000777607 0.000057795 -0.000579793 18 1 0.000035510 0.000010630 0.000026921 19 1 0.000011767 0.000013259 0.000024326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777607 RMS 0.000198350 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 = 0.000000014 at pt 64 Maximum DWI gradient std dev = 0.012271188 at pt 143 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 7.80511 # 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 3.122186 0.223419 -0.612882 2 6 0 2.365848 1.180346 -0.041689 3 6 0 1.126719 0.867776 0.690251 4 6 0 0.746547 -0.565136 0.803952 5 6 0 1.620332 -1.546253 0.137546 6 6 0 2.736145 -1.179472 -0.521982 7 1 0 0.643766 2.905637 1.119504 8 1 0 4.036378 0.457062 -1.155442 9 1 0 2.638723 2.234531 -0.102433 10 6 0 0.384902 1.860228 1.210462 11 6 0 -0.343622 -0.977936 1.473804 12 1 0 1.322988 -2.591820 0.216211 13 1 0 3.385408 -1.908164 -1.005645 14 1 0 -1.003290 -0.317956 2.018181 15 8 0 -1.828946 1.228107 -0.829453 16 8 0 -3.224669 -0.889972 -0.204036 17 16 0 -2.195826 -0.132494 -0.799941 18 1 0 -0.541679 1.704591 1.744629 19 1 0 -0.630838 -2.015540 1.563380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346855 0.000000 3 C 2.468854 1.472711 0.000000 4 C 2.876265 2.526649 1.486841 0.000000 5 C 2.439354 2.832360 2.525208 1.473156 0.000000 6 C 1.457873 2.436502 2.872453 2.468605 1.347050 7 H 4.042032 2.700105 2.137844 3.486603 4.662322 8 H 1.088442 2.134070 3.470069 3.963218 3.394461 9 H 2.130462 1.090622 2.186898 3.498571 3.922887 10 C 3.673752 2.440137 1.343827 2.485644 3.779094 11 C 4.220111 3.781022 2.486466 1.344460 2.442475 12 H 3.442394 3.922156 3.497434 2.187504 1.089868 13 H 2.183390 3.392286 3.960250 3.470152 2.133860 14 H 4.922919 4.223632 2.776022 2.144150 3.453823 15 O 5.056679 4.268389 3.342947 3.537922 4.530969 16 O 6.456730 5.963762 4.777448 4.110002 4.901166 17 S 5.333190 4.807012 3.776310 3.378936 4.176202 18 H 4.601699 3.452460 2.143717 2.774177 4.221966 19 H 4.882033 4.665840 3.487818 2.139531 2.705735 6 7 8 9 10 6 C 0.000000 7 H 4.874489 0.000000 8 H 2.184060 4.762428 0.000000 9 H 3.441066 2.433797 2.494327 0.000000 10 C 4.215386 1.080816 4.571614 2.635053 0.000000 11 C 3.675424 4.022760 5.306274 4.658202 2.941984 12 H 2.129946 5.612425 4.305763 5.012620 4.657174 13 H 1.089249 5.933425 2.457741 4.305259 5.302353 14 H 4.601957 3.729875 6.005896 4.927114 2.706284 15 O 5.170206 3.567470 5.924762 4.636972 3.076028 16 O 5.976304 5.578816 7.445971 6.644713 4.753252 17 S 5.049531 4.580151 6.270113 5.427908 3.830511 18 H 4.919296 1.799603 5.561056 3.715835 1.080791 19 H 4.047755 5.102903 5.940426 5.614986 4.022170 11 12 13 14 15 11 C 0.000000 12 H 2.638892 0.000000 13 H 4.573692 2.492769 0.000000 14 H 1.080315 3.718753 5.561740 0.000000 15 O 3.518210 5.061615 6.087423 3.343805 0.000000 16 O 3.335164 4.873816 6.735905 3.193740 2.612556 17 S 3.052106 4.411678 5.860503 3.065673 1.409505 18 H 2.703428 4.926682 6.003167 2.092513 2.917189 19 H 1.080342 2.442212 4.768821 1.796484 4.205039 16 17 18 19 16 O 0.000000 17 S 1.409750 0.000000 18 H 4.210403 3.547664 0.000000 19 H 3.334460 3.402989 3.725610 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6709213 0.5918055 0.5341137 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3042738298 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= 0.000482 0.000104 0.000391 Rot= 1.000000 -0.000007 -0.000056 0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123756804763E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-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=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.94D-07 Max=9.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.28D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.38D-08 Max=5.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.14D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000072193 -0.000070035 -0.000014358 2 6 0.000210464 -0.000047496 0.000079308 3 6 0.000227066 0.000036339 0.000153781 4 6 0.000139685 0.000051856 0.000143662 5 6 -0.000008938 0.000022359 0.000017213 6 6 -0.000037911 -0.000043397 -0.000066098 7 1 0.000034747 0.000001673 0.000022095 8 1 0.000003135 -0.000010478 -0.000004512 9 1 0.000024831 -0.000009098 0.000009895 10 6 0.000339924 0.000065025 0.000233010 11 6 0.000196936 0.000114102 0.000258703 12 1 -0.000007950 0.000006861 -0.000000686 13 1 -0.000016574 -0.000001133 -0.000010900 14 1 0.000026291 0.000011055 0.000027838 15 8 -0.000665299 0.000105096 -0.000216648 16 8 0.000153000 -0.000315658 -0.000129142 17 16 -0.000736062 0.000061178 -0.000550880 18 1 0.000032787 0.000009669 0.000024214 19 1 0.000011673 0.000012081 0.000023508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000736062 RMS 0.000186404 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 = 0.000000014 at pt 63 Maximum DWI gradient std dev = 0.013494430 at pt 143 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 8.07427 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.124990 0.220773 -0.613610 2 6 0 2.373057 1.178993 -0.038803 3 6 0 1.134678 0.868948 0.695576 4 6 0 0.751407 -0.563196 0.809129 5 6 0 1.620119 -1.545724 0.138126 6 6 0 2.734885 -1.181128 -0.524337 7 1 0 0.658123 2.907477 1.128677 8 1 0 4.038583 0.452574 -1.157981 9 1 0 2.649104 2.232414 -0.098219 10 6 0 0.396647 1.862664 1.218633 11 6 0 -0.336657 -0.974079 1.483382 12 1 0 1.319798 -2.590521 0.215799 13 1 0 3.380316 -1.910828 -1.011555 14 1 0 -0.993533 -0.312655 2.029363 15 8 0 -1.846350 1.231444 -0.835066 16 8 0 -3.222129 -0.899675 -0.206565 17 16 0 -2.204874 -0.131158 -0.807744 18 1 0 -0.529019 1.708630 1.754836 19 1 0 -0.626040 -2.011041 1.573270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346845 0.000000 3 C 2.468895 1.472761 0.000000 4 C 2.876229 2.526650 1.486885 0.000000 5 C 2.439314 2.832366 2.525281 1.473183 0.000000 6 C 1.457901 2.436561 2.872571 2.468635 1.347030 7 H 4.042200 2.700309 2.137822 3.486601 4.662363 8 H 1.088450 2.134062 3.470117 3.963186 3.394415 9 H 2.130445 1.090610 2.186925 3.498567 3.922881 10 C 3.673796 2.440236 1.343782 2.485628 3.779085 11 C 4.219958 3.780915 2.486405 1.344368 2.442430 12 H 3.442384 3.922169 3.497482 2.187500 1.089875 13 H 2.183409 3.392316 3.960346 3.470182 2.133860 14 H 4.922609 4.223299 2.775689 2.143958 3.453753 15 O 5.077865 4.294203 3.370578 3.559839 4.547106 16 O 6.458096 5.971190 4.787865 4.115075 4.897301 17 S 5.344997 4.823403 3.796418 3.397136 4.186435 18 H 4.601635 3.452492 2.143592 2.773994 4.221773 19 H 4.881974 4.665799 3.487809 2.139516 2.705807 6 7 8 9 10 6 C 0.000000 7 H 4.874637 0.000000 8 H 2.184059 4.762653 0.000000 9 H 3.441105 2.434130 2.494309 0.000000 10 C 4.215444 1.080786 4.571690 2.635219 0.000000 11 C 3.675347 4.022671 5.306116 4.658093 2.941927 12 H 2.129944 5.612410 4.305751 5.012621 4.657117 13 H 1.089231 5.933548 2.457728 4.305266 5.302383 14 H 4.601818 3.729404 6.005575 4.926742 2.705900 15 O 5.186981 3.596910 5.945028 4.664117 3.105987 16 O 5.972120 5.597646 7.446591 6.655306 4.770455 17 S 5.058060 4.602150 6.280459 5.445273 3.853497 18 H 4.919187 1.799616 5.561041 3.715997 1.080786 19 H 4.047781 5.102800 5.940357 5.614923 4.022095 11 12 13 14 15 11 C 0.000000 12 H 2.638843 0.000000 13 H 4.573631 2.492812 0.000000 14 H 1.080307 3.718762 5.561645 0.000000 15 O 3.538179 5.073088 6.101070 3.363999 0.000000 16 O 3.344758 4.864818 6.727757 3.211013 2.613321 17 S 3.074087 4.418078 5.865416 3.090220 1.409245 18 H 2.703261 4.926404 6.003024 2.092063 2.944599 19 H 1.080330 2.442297 4.768884 1.796549 4.219354 16 17 18 19 16 O 0.000000 17 S 1.409554 0.000000 18 H 4.231216 3.572132 0.000000 19 H 3.338057 3.419927 3.725363 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6622512 0.5887532 0.5320521 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.9864435587 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= 0.000479 0.000096 0.000390 Rot= 1.000000 -0.000002 -0.000056 0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124633930387E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-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=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=6.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.60D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.83D-07 Max=9.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.25D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.34D-08 Max=5.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.17D-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 0.000065234 -0.000065785 -0.000014191 2 6 0.000193761 -0.000046220 0.000071021 3 6 0.000210452 0.000031324 0.000141433 4 6 0.000132222 0.000044738 0.000138645 5 6 -0.000006495 0.000019701 0.000019957 6 6 -0.000035560 -0.000041274 -0.000059556 7 1 0.000031570 0.000001579 0.000019353 8 1 0.000002575 -0.000009769 -0.000004278 9 1 0.000022775 -0.000008676 0.000008789 10 6 0.000311072 0.000058364 0.000208882 11 6 0.000191639 0.000102938 0.000249917 12 1 -0.000007154 0.000006382 -0.000000124 13 1 -0.000015680 -0.000000822 -0.000009759 14 1 0.000025730 0.000009672 0.000026926 15 8 -0.000627003 0.000101029 -0.000188118 16 8 0.000161622 -0.000287837 -0.000129283 17 16 -0.000698630 0.000064950 -0.000524196 18 1 0.000030136 0.000008785 0.000021654 19 1 0.000011734 0.000010921 0.000022928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698630 RMS 0.000175531 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 81 Maximum DWI gradient std dev = 0.014856652 at pt 143 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 = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 8.34342 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.127709 0.218109 -0.614375 2 6 0 2.380122 1.177590 -0.036033 3 6 0 1.142528 0.870022 0.700801 4 6 0 0.756350 -0.561372 0.814448 5 6 0 1.619983 -1.545263 0.138848 6 6 0 2.733639 -1.182804 -0.526612 7 1 0 0.672010 2.909227 1.137210 8 1 0 4.040676 0.448101 -1.160576 9 1 0 2.659261 2.230252 -0.094212 10 6 0 0.408089 1.864995 1.226412 11 6 0 -0.329441 -0.970406 1.493301 12 1 0 1.316756 -2.589295 0.215607 13 1 0 3.375254 -1.913481 -1.017355 14 1 0 -0.983438 -0.307592 2.041036 15 8 0 -1.863820 1.234929 -0.840256 16 8 0 -3.219246 -0.909328 -0.209216 17 16 0 -2.213973 -0.129650 -0.815717 18 1 0 -0.516669 1.712543 1.764620 19 1 0 -0.620885 -2.006744 1.583592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346837 0.000000 3 C 2.468931 1.472807 0.000000 4 C 2.876190 2.526646 1.486922 0.000000 5 C 2.439275 2.832370 2.525342 1.473207 0.000000 6 C 1.457927 2.436617 2.872677 2.468662 1.347012 7 H 4.042353 2.700502 2.137802 3.486595 4.662387 8 H 1.088458 2.134055 3.470158 3.963149 3.394371 9 H 2.130430 1.090597 2.186950 3.498557 3.922872 10 C 3.673835 2.440329 1.343741 2.485610 3.779066 11 C 4.219804 3.780804 2.486347 1.344281 2.442388 12 H 3.442374 3.922180 3.497520 2.187496 1.089882 13 H 2.183426 3.392344 3.960431 3.470210 2.133861 14 H 4.922306 4.222975 2.775381 2.143779 3.453687 15 O 5.099049 4.319850 3.397961 3.581904 4.563441 16 O 6.459032 5.978138 4.797842 4.119991 4.893230 17 S 5.356775 4.839679 3.816448 3.415647 4.196949 18 H 4.601569 3.452524 2.143476 2.773823 4.221577 19 H 4.881904 4.665748 3.487797 2.139500 2.705872 6 7 8 9 10 6 C 0.000000 7 H 4.874765 0.000000 8 H 2.184058 4.762863 0.000000 9 H 3.441142 2.434455 2.494294 0.000000 10 C 4.215490 1.080755 4.571759 2.635381 0.000000 11 C 3.675271 4.022593 5.305953 4.657977 2.941883 12 H 2.129944 5.612379 4.305740 5.012619 4.657049 13 H 1.089214 5.933649 2.457716 4.305272 5.302399 14 H 4.601682 3.728986 6.005257 4.926377 2.705567 15 O 5.203886 3.625476 5.965297 4.691003 3.135231 16 O 5.967610 5.615701 7.446755 6.665361 4.787009 17 S 5.066713 4.623591 6.290736 5.462428 3.876095 18 H 4.919073 1.799626 5.561022 3.716155 1.080780 19 H 4.047798 5.102705 5.940275 5.614848 4.022030 11 12 13 14 15 11 C 0.000000 12 H 2.638801 0.000000 13 H 4.573570 2.492856 0.000000 14 H 1.080300 3.718771 5.561549 0.000000 15 O 3.558554 5.084840 6.114878 3.384714 0.000000 16 O 3.354589 4.855726 6.719288 3.228708 2.614045 17 S 3.096756 4.424877 5.870449 3.115593 1.409001 18 H 2.703125 4.926125 6.002874 2.091704 2.971248 19 H 1.080319 2.442377 4.768936 1.796612 4.234190 16 17 18 19 16 O 0.000000 17 S 1.409367 0.000000 18 H 4.251372 3.596200 0.000000 19 H 3.342149 3.437746 3.725148 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6536135 0.5857379 0.5300066 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.6722637440 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= 0.000477 0.000087 0.000390 Rot= 1.000000 0.000003 -0.000056 0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125456642132E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-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=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.72D-07 Max=9.28D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.22D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.30D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.12D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.14D-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 0.000058872 -0.000061883 -0.000014038 2 6 0.000178330 -0.000045014 0.000063557 3 6 0.000195006 0.000026486 0.000129857 4 6 0.000125373 0.000037842 0.000134450 5 6 -0.000004070 0.000017083 0.000022500 6 6 -0.000033402 -0.000039414 -0.000053711 7 1 0.000028568 0.000001526 0.000016785 8 1 0.000002078 -0.000009111 -0.000004057 9 1 0.000020881 -0.000008265 0.000007806 10 6 0.000283694 0.000052334 0.000186066 11 6 0.000187811 0.000092385 0.000242689 12 1 -0.000006410 0.000005903 0.000000380 13 1 -0.000014873 -0.000000540 -0.000008748 14 1 0.000025312 0.000008368 0.000026133 15 8 -0.000591503 0.000097332 -0.000161931 16 8 0.000169682 -0.000261751 -0.000130216 17 16 -0.000664828 0.000068939 -0.000499291 18 1 0.000027572 0.000007980 0.000019250 19 1 0.000011907 0.000009799 0.000022519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664828 RMS 0.000165670 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 85 Maximum DWI gradient std dev = 0.016357662 at pt 143 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 = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 8.61257 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.130337 0.215431 -0.615175 2 6 0 2.387029 1.176136 -0.033379 3 6 0 1.150250 0.870991 0.705910 4 6 0 0.761384 -0.559680 0.819918 5 6 0 1.619934 -1.544881 0.139716 6 6 0 2.732408 -1.184504 -0.528810 7 1 0 0.685359 2.910882 1.145041 8 1 0 4.042652 0.443650 -1.163219 9 1 0 2.669174 2.228047 -0.090408 10 6 0 0.419179 1.867212 1.233752 11 6 0 -0.321939 -0.966941 1.503601 12 1 0 1.313878 -2.588156 0.215639 13 1 0 3.370225 -1.916119 -1.023052 14 1 0 -0.972972 -0.302796 2.053242 15 8 0 -1.881336 1.238568 -0.845006 16 8 0 -3.216010 -0.918920 -0.212006 17 16 0 -2.223123 -0.127952 -0.823856 18 1 0 -0.504690 1.716319 1.773909 19 1 0 -0.615318 -2.002677 1.594409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346829 0.000000 3 C 2.468961 1.472849 0.000000 4 C 2.876148 2.526637 1.486954 0.000000 5 C 2.439236 2.832372 2.525394 1.473229 0.000000 6 C 1.457952 2.436670 2.872771 2.468685 1.346995 7 H 4.042492 2.700685 2.137783 3.486587 4.662396 8 H 1.088464 2.134048 3.470194 3.963107 3.394326 9 H 2.130417 1.090584 2.186974 3.498539 3.922861 10 C 3.673866 2.440418 1.343703 2.485592 3.779035 11 C 4.219648 3.780688 2.486292 1.344200 2.442349 12 H 3.442364 3.922188 3.497547 2.187491 1.089889 13 H 2.183441 3.392370 3.960503 3.470233 2.133862 14 H 4.922007 4.222657 2.775095 2.143611 3.453624 15 O 5.120205 4.345294 3.425050 3.604114 4.579974 16 O 6.459521 5.984581 4.807346 4.124752 4.888956 17 S 5.368519 4.855821 3.836367 3.434482 4.207761 18 H 4.601501 3.452554 2.143368 2.773664 4.221379 19 H 4.881822 4.665687 3.487782 2.139482 2.705931 6 7 8 9 10 6 C 0.000000 7 H 4.874872 0.000000 8 H 2.184055 4.763057 0.000000 9 H 3.441177 2.434774 2.494280 0.000000 10 C 4.215522 1.080726 4.571821 2.635541 0.000000 11 C 3.675196 4.022528 5.305784 4.657851 2.941853 12 H 2.129946 5.612330 4.305729 5.012614 4.656968 13 H 1.089196 5.933724 2.457705 4.305277 5.302399 14 H 4.601548 3.728622 6.004938 4.926015 2.705288 15 O 5.220909 3.653060 5.985548 4.717587 3.163668 16 O 5.962766 5.632907 7.446447 6.674846 4.802848 17 S 5.075495 4.644388 6.300939 5.479347 3.898229 18 H 4.918952 1.799632 5.561000 3.716310 1.080774 19 H 4.047806 5.102622 5.940177 5.614759 4.021977 11 12 13 14 15 11 C 0.000000 12 H 2.638765 0.000000 13 H 4.573510 2.492900 0.000000 14 H 1.080295 3.718782 5.561453 0.000000 15 O 3.579377 5.096879 6.128838 3.405990 0.000000 16 O 3.364707 4.846557 6.710491 3.246872 2.614727 17 S 3.120169 4.432103 5.875608 3.141837 1.408773 18 H 2.703026 4.925840 6.002713 2.091444 2.997017 19 H 1.080308 2.442456 4.768978 1.796674 4.249613 16 17 18 19 16 O 0.000000 17 S 1.409189 0.000000 18 H 4.270784 3.619769 0.000000 19 H 3.346829 3.456535 3.724968 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6450067 0.5827621 0.5279796 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.3618735626 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= 0.000474 0.000077 0.000389 Rot= 1.000000 0.000009 -0.000057 0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126230058652E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-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=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.23D-05 Max=6.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=9.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.19D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.27D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=2.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053118 -0.000058342 -0.000013858 2 6 0.000164147 -0.000043870 0.000056859 3 6 0.000180668 0.000021870 0.000119054 4 6 0.000119017 0.000031226 0.000130931 5 6 -0.000001751 0.000014546 0.000024808 6 6 -0.000031432 -0.000037797 -0.000048479 7 1 0.000025747 0.000001504 0.000014390 8 1 0.000001644 -0.000008505 -0.000003845 9 1 0.000019146 -0.000007865 0.000006935 10 6 0.000257890 0.000046903 0.000164635 11 6 0.000185136 0.000082550 0.000236582 12 1 -0.000005717 0.000005432 0.000000835 13 1 -0.000014137 -0.000000289 -0.000007847 14 1 0.000025017 0.000007141 0.000025396 15 8 -0.000558866 0.000093835 -0.000138114 16 8 0.000177206 -0.000237344 -0.000131850 17 16 -0.000634132 0.000073029 -0.000475679 18 1 0.000025124 0.000007247 0.000017014 19 1 0.000012176 0.000008731 0.000022233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000634132 RMS 0.000156743 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 94 Maximum DWI gradient std dev = 0.018001646 at pt 191 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 = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 8.88171 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.132872 0.212738 -0.616006 2 6 0 2.393766 1.174632 -0.030844 3 6 0 1.157824 0.871849 0.710889 4 6 0 0.766512 -0.558131 0.825543 5 6 0 1.619979 -1.544586 0.140733 6 6 0 2.731196 -1.186228 -0.530930 7 1 0 0.698111 2.912442 1.152122 8 1 0 4.044511 0.439226 -1.165900 9 1 0 2.678827 2.225799 -0.086806 10 6 0 0.429871 1.869310 1.240609 11 6 0 -0.314129 -0.963705 1.514307 12 1 0 1.311177 -2.587114 0.215898 13 1 0 3.365236 -1.918742 -1.028650 14 1 0 -0.962111 -0.298289 2.066002 15 8 0 -1.898884 1.242368 -0.849304 16 8 0 -3.212413 -0.928437 -0.214956 17 16 0 -2.232316 -0.126051 -0.832148 18 1 0 -0.493140 1.719946 1.782642 19 1 0 -0.609294 -1.998865 1.605765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346822 0.000000 3 C 2.468986 1.472888 0.000000 4 C 2.876102 2.526623 1.486981 0.000000 5 C 2.439198 2.832372 2.525435 1.473249 0.000000 6 C 1.457974 2.436720 2.872855 2.468706 1.346980 7 H 4.042615 2.700859 2.137766 3.486576 4.662387 8 H 1.088470 2.134042 3.470225 3.963060 3.394283 9 H 2.130405 1.090571 2.186996 3.498514 3.922848 10 C 3.673889 2.440503 1.343670 2.485574 3.778991 11 C 4.219486 3.780565 2.486239 1.344124 2.442315 12 H 3.442355 3.922195 3.497564 2.187487 1.089896 13 H 2.183455 3.392393 3.960563 3.470253 2.133863 14 H 4.921707 4.222342 2.774829 2.143454 3.453565 15 O 5.141316 4.370504 3.451803 3.626464 4.596703 16 O 6.459548 5.990496 4.816345 4.129359 4.884482 17 S 5.380217 4.871806 3.856139 3.453636 4.218876 18 H 4.601429 3.452583 2.143270 2.773517 4.221173 19 H 4.881727 4.665613 3.487765 2.139463 2.705983 6 7 8 9 10 6 C 0.000000 7 H 4.874956 0.000000 8 H 2.184052 4.763236 0.000000 9 H 3.441209 2.435089 2.494270 0.000000 10 C 4.215538 1.080697 4.571876 2.635700 0.000000 11 C 3.675121 4.022478 5.305607 4.657713 2.941840 12 H 2.129950 5.612262 4.305718 5.012607 4.656871 13 H 1.089178 5.933773 2.457695 4.305282 5.302381 14 H 4.601414 3.728312 6.004614 4.925651 2.705065 15 O 5.238042 3.679569 6.005765 4.743835 3.191221 16 O 5.957582 5.649199 7.445653 6.683737 4.817914 17 S 5.084404 4.664458 6.311061 5.496004 3.919825 18 H 4.918822 1.799634 5.560973 3.716463 1.080768 19 H 4.047804 5.102552 5.940060 5.614653 4.021938 11 12 13 14 15 11 C 0.000000 12 H 2.638739 0.000000 13 H 4.573450 2.492945 0.000000 14 H 1.080291 3.718797 5.561355 0.000000 15 O 3.600675 5.109215 6.142942 3.427853 0.000000 16 O 3.375151 4.837325 6.701363 3.265534 2.615368 17 S 3.144353 4.439772 5.880896 3.168968 1.408561 18 H 2.702967 4.925547 6.002539 2.091291 3.021810 19 H 1.080298 2.442535 4.769009 1.796736 4.265677 16 17 18 19 16 O 0.000000 17 S 1.409020 0.000000 18 H 4.289379 3.642741 0.000000 19 H 3.352174 3.476357 3.724827 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6364339 0.5798288 0.5259734 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0554675614 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= 0.000470 0.000067 0.000388 Rot= 1.000000 0.000014 -0.000057 0.000058 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126958966148E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-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=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.56D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.48D-07 Max=9.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.16D-07 Max=2.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.24D-08 Max=5.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.09D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=1.93D-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 0.000047957 -0.000055168 -0.000013626 2 6 0.000151156 -0.000042779 0.000050866 3 6 0.000167371 0.000017534 0.000109018 4 6 0.000113020 0.000024975 0.000127930 5 6 0.000000420 0.000012116 0.000026864 6 6 -0.000029631 -0.000036408 -0.000043758 7 1 0.000023115 0.000001488 0.000012174 8 1 0.000001270 -0.000007952 -0.000003643 9 1 0.000017562 -0.000007477 0.000006163 10 6 0.000233755 0.000042019 0.000144641 11 6 0.000183295 0.000073508 0.000231138 12 1 -0.000005083 0.000004975 0.000001237 13 1 -0.000013466 -0.000000073 -0.000007040 14 1 0.000024810 0.000006001 0.000024684 15 8 -0.000529071 0.000090453 -0.000116646 16 8 0.000184138 -0.000214586 -0.000134050 17 16 -0.000605919 0.000077055 -0.000452912 18 1 0.000022805 0.000006582 0.000014948 19 1 0.000012499 0.000007738 0.000022014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605919 RMS 0.000148651 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 95 Maximum DWI gradient std dev = 0.019770140 at pt 191 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 = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 9.15086 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.135311 0.210033 -0.616863 2 6 0 2.400323 1.173076 -0.028429 3 6 0 1.165232 0.872592 0.715724 4 6 0 0.771734 -0.556735 0.831323 5 6 0 1.620120 -1.544385 0.141899 6 6 0 2.730005 -1.187980 -0.532971 7 1 0 0.710218 2.913907 1.158413 8 1 0 4.046256 0.434832 -1.168607 9 1 0 2.688208 2.223512 -0.083402 10 6 0 0.440129 1.871286 1.246951 11 6 0 -0.305997 -0.960710 1.525428 12 1 0 1.308659 -2.586177 0.216382 13 1 0 3.360289 -1.921350 -1.034148 14 1 0 -0.950848 -0.294082 2.079319 15 8 0 -1.916453 1.246333 -0.853148 16 8 0 -3.208450 -0.937869 -0.218082 17 16 0 -2.241540 -0.123939 -0.840569 18 1 0 -0.482064 1.723418 1.790772 19 1 0 -0.602786 -1.995326 1.617685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346816 0.000000 3 C 2.469005 1.472924 0.000000 4 C 2.876052 2.526603 1.487003 0.000000 5 C 2.439161 2.832371 2.525466 1.473268 0.000000 6 C 1.457996 2.436768 2.872927 2.468723 1.346966 7 H 4.042724 2.701026 2.137751 3.486564 4.662359 8 H 1.088475 2.134036 3.470251 3.963007 3.394240 9 H 2.130394 1.090557 2.187017 3.498480 3.922833 10 C 3.673904 2.440584 1.343639 2.485556 3.778932 11 C 4.219318 3.780434 2.486188 1.344054 2.442285 12 H 3.442346 3.922200 3.497571 2.187483 1.089902 13 H 2.183468 3.392415 3.960611 3.470270 2.133864 14 H 4.921405 4.222026 2.774583 2.143308 3.453510 15 O 5.162371 4.395462 3.478193 3.648951 4.613630 16 O 6.459103 5.995865 4.824817 4.133809 4.879810 17 S 5.391856 4.887609 3.875722 3.473090 4.230288 18 H 4.601352 3.452611 2.143178 2.773382 4.220959 19 H 4.881616 4.665525 3.487746 2.139442 2.706031 6 7 8 9 10 6 C 0.000000 7 H 4.875018 0.000000 8 H 2.184049 4.763401 0.000000 9 H 3.441240 2.435404 2.494262 0.000000 10 C 4.215538 1.080669 4.571922 2.635860 0.000000 11 C 3.675046 4.022444 5.305419 4.657560 2.941846 12 H 2.129955 5.612173 4.305709 5.012598 4.656758 13 H 1.089159 5.933794 2.457686 4.305286 5.302342 14 H 4.601281 3.728056 6.004281 4.925278 2.704898 15 O 5.255280 3.704940 6.025940 4.769726 3.217835 16 O 5.952055 5.664528 7.444365 6.692013 4.832164 17 S 5.093433 4.683729 6.321093 5.512372 3.940814 18 H 4.918679 1.799632 5.560941 3.716617 1.080762 19 H 4.047792 5.102497 5.939923 5.614528 4.021915 11 12 13 14 15 11 C 0.000000 12 H 2.638723 0.000000 13 H 4.573391 2.492991 0.000000 14 H 1.080288 3.718818 5.561257 0.000000 15 O 3.622462 5.121853 6.157190 3.450309 0.000000 16 O 3.385939 4.828039 6.691901 3.284704 2.615971 17 S 3.169299 4.447885 5.886310 3.196964 1.408363 18 H 2.702953 4.925242 6.002348 2.091250 3.045553 19 H 1.080289 2.442617 4.769031 1.796798 4.282416 16 17 18 19 16 O 0.000000 17 S 1.408860 0.000000 18 H 4.307102 3.665030 0.000000 19 H 3.358235 3.497230 3.724727 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6279029 0.5769411 0.5239903 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.7532825071 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= 0.000466 0.000056 0.000386 Rot= 1.000000 0.000020 -0.000057 0.000056 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127647690302E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-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=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.16D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.36D-07 Max=9.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.13D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.21D-08 Max=5.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.08D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-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 0.000043364 -0.000052339 -0.000013325 2 6 0.000139276 -0.000041732 0.000045509 3 6 0.000155039 0.000013532 0.000099733 4 6 0.000107257 0.000019159 0.000125257 5 6 0.000002390 0.000009816 0.000028668 6 6 -0.000027987 -0.000035226 -0.000039463 7 1 0.000020680 0.000001461 0.000010143 8 1 0.000000957 -0.000007454 -0.000003444 9 1 0.000016120 -0.000007106 0.000005480 10 6 0.000211348 0.000037626 0.000126098 11 6 0.000181928 0.000065327 0.000225923 12 1 -0.000004507 0.000004537 0.000001588 13 1 -0.000012846 0.000000107 -0.000006311 14 1 0.000024654 0.000004954 0.000023954 15 8 -0.000502027 0.000087076 -0.000097460 16 8 0.000190425 -0.000193432 -0.000136689 17 16 -0.000579543 0.000080870 -0.000430522 18 1 0.000020632 0.000005982 0.000013052 19 1 0.000012842 0.000006838 0.000021808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579543 RMS 0.000141271 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 107 Maximum DWI gradient std dev = 0.021648234 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 9.42000 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.137656 0.207313 -0.617740 2 6 0 2.406696 1.171469 -0.026131 3 6 0 1.172461 0.873220 0.720405 4 6 0 0.777044 -0.555495 0.837249 5 6 0 1.620359 -1.544283 0.143212 6 6 0 2.728836 -1.189762 -0.534930 7 1 0 0.721650 2.915279 1.163894 8 1 0 4.047893 0.430467 -1.171326 9 1 0 2.697310 2.221185 -0.080192 10 6 0 0.449927 1.873138 1.252755 11 6 0 -0.297544 -0.957962 1.536952 12 1 0 1.306326 -2.585353 0.217089 13 1 0 3.355391 -1.923945 -1.039541 14 1 0 -0.939186 -0.290181 2.093172 15 8 0 -1.934045 1.250463 -0.856545 16 8 0 -3.204119 -0.947210 -0.221403 17 16 0 -2.250778 -0.121613 -0.849091 18 1 0 -0.471494 1.726734 1.798264 19 1 0 -0.595787 -1.992065 1.630164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346811 0.000000 3 C 2.469019 1.472957 0.000000 4 C 2.875997 2.526577 1.487021 0.000000 5 C 2.439125 2.832369 2.525487 1.473285 0.000000 6 C 1.458016 2.436814 2.872988 2.468736 1.346953 7 H 4.042818 2.701187 2.137736 3.486550 4.662313 8 H 1.088479 2.134030 3.470272 3.962947 3.394197 9 H 2.130386 1.090543 2.187037 3.498438 3.922816 10 C 3.673909 2.440662 1.343610 2.485539 3.778857 11 C 4.219142 3.780293 2.486139 1.343988 2.442260 12 H 3.442338 3.922203 3.497567 2.187478 1.089908 13 H 2.183480 3.392434 3.960647 3.470283 2.133866 14 H 4.921096 4.221704 2.774354 2.143171 3.453460 15 O 5.183371 4.420165 3.504206 3.671570 4.630757 16 O 6.458182 6.000681 4.832744 4.138097 4.874939 17 S 5.403419 4.903202 3.895070 3.492807 4.241976 18 H 4.601269 3.452638 2.143094 2.773259 4.220734 19 H 4.881489 4.665421 3.487724 2.139419 2.706074 6 7 8 9 10 6 C 0.000000 7 H 4.875054 0.000000 8 H 2.184045 4.763553 0.000000 9 H 3.441270 2.435723 2.494258 0.000000 10 C 4.215519 1.080642 4.571961 2.636023 0.000000 11 C 3.674970 4.022427 5.305217 4.657390 2.941871 12 H 2.129963 5.612061 4.305701 5.012586 4.656626 13 H 1.089141 5.933785 2.457678 4.305291 5.302280 14 H 4.601147 3.727855 6.003935 4.924893 2.704789 15 O 5.272627 3.729142 6.046079 4.795255 3.243485 16 O 5.946182 5.678866 7.442582 6.699666 4.845570 17 S 5.102568 4.702143 6.331026 5.528425 3.961135 18 H 4.918521 1.799627 5.560902 3.716772 1.080755 19 H 4.047769 5.102457 5.939762 5.614381 4.021908 11 12 13 14 15 11 C 0.000000 12 H 2.638719 0.000000 13 H 4.573333 2.493040 0.000000 14 H 1.080285 3.718847 5.561157 0.000000 15 O 3.644736 5.134800 6.171587 3.473349 0.000000 16 O 3.397073 4.818703 6.682105 3.304370 2.616535 17 S 3.194965 4.456427 5.891842 3.225771 1.408179 18 H 2.702985 4.924921 6.002136 2.091327 3.068208 19 H 1.080281 2.442704 4.769043 1.796861 4.299842 16 17 18 19 16 O 0.000000 17 S 1.408708 0.000000 18 H 4.323918 3.686559 0.000000 19 H 3.365029 3.519132 3.724670 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6194261 0.5741024 0.5220325 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4555759426 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= 0.000461 0.000045 0.000384 Rot= 1.000000 0.000026 -0.000058 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128299976199E-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=1.45D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.12D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.53D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.23D-07 Max=9.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.09D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.18D-08 Max=5.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039296 -0.000049840 -0.000012942 2 6 0.000128443 -0.000040722 0.000040719 3 6 0.000143571 0.000009914 0.000091154 4 6 0.000101625 0.000013857 0.000122728 5 6 0.000004118 0.000007672 0.000030204 6 6 -0.000026472 -0.000034229 -0.000035502 7 1 0.000018442 0.000001406 0.000008290 8 1 0.000000701 -0.000007008 -0.000003246 9 1 0.000014812 -0.000006753 0.000004877 10 6 0.000190704 0.000033670 0.000109014 11 6 0.000180651 0.000058047 0.000220519 12 1 -0.000003989 0.000004125 0.000001892 13 1 -0.000012268 0.000000252 -0.000005643 14 1 0.000024505 0.000004007 0.000023170 15 8 -0.000477598 0.000083569 -0.000080419 16 8 0.000196016 -0.000173788 -0.000139645 17 16 -0.000554338 0.000084334 -0.000408057 18 1 0.000018613 0.000005442 0.000011318 19 1 0.000013169 0.000006046 0.000021568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554338 RMS 0.000134468 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 113 Maximum DWI gradient std dev = 0.023623343 at pt 143 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 = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 9.68914 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.139911 0.204576 -0.618630 2 6 0 2.412883 1.169809 -0.023950 3 6 0 1.179503 0.873734 0.724920 4 6 0 0.782435 -0.554411 0.843306 5 6 0 1.620691 -1.544283 0.144668 6 6 0 2.727692 -1.191579 -0.536803 7 1 0 0.732397 2.916560 1.168561 8 1 0 4.049431 0.426126 -1.174042 9 1 0 2.706135 2.218820 -0.077172 10 6 0 0.459252 1.874868 1.258011 11 6 0 -0.288785 -0.955454 1.548851 12 1 0 1.304172 -2.584643 0.218012 13 1 0 3.350544 -1.926534 -1.044821 14 1 0 -0.927145 -0.286575 2.107518 15 8 0 -1.951670 1.254760 -0.859506 16 8 0 -3.199416 -0.956457 -0.224938 17 16 0 -2.260008 -0.119072 -0.857673 18 1 0 -0.461449 1.729894 1.805100 19 1 0 -0.588307 -1.989078 1.643179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346806 0.000000 3 C 2.469027 1.472988 0.000000 4 C 2.875936 2.526545 1.487036 0.000000 5 C 2.439090 2.832366 2.525499 1.473301 0.000000 6 C 1.458036 2.436858 2.873038 2.468746 1.346942 7 H 4.042899 2.701343 2.137723 3.486536 4.662247 8 H 1.088483 2.134026 3.470288 3.962879 3.394155 9 H 2.130379 1.090529 2.187056 3.498387 3.922798 10 C 3.673906 2.440739 1.343584 2.485523 3.778765 11 C 4.218956 3.780139 2.486093 1.343927 2.442242 12 H 3.442332 3.922206 3.497552 2.187475 1.089915 13 H 2.183492 3.392452 3.960670 3.470293 2.133868 14 H 4.920778 4.221374 2.774141 2.143043 3.453416 15 O 5.204335 4.444626 3.529849 3.694319 4.648093 16 O 6.456783 6.004940 4.840120 4.142212 4.869865 17 S 5.414888 4.918559 3.914141 3.512735 4.253909 18 H 4.601179 3.452666 2.143017 2.773147 4.220495 19 H 4.881342 4.665301 3.487699 2.139393 2.706114 6 7 8 9 10 6 C 0.000000 7 H 4.875066 0.000000 8 H 2.184042 4.763693 0.000000 9 H 3.441300 2.436049 2.494257 0.000000 10 C 4.215480 1.080616 4.571993 2.636190 0.000000 11 C 3.674892 4.022428 5.305000 4.657200 2.941916 12 H 2.129973 5.611926 4.305694 5.012574 4.656472 13 H 1.089122 5.933744 2.457672 4.305295 5.302194 14 H 4.601010 3.727706 6.003573 4.924490 2.704736 15 O 5.290098 3.752179 6.066200 4.820437 3.268174 16 O 5.939962 5.692210 7.440304 6.706695 4.858126 17 S 5.111788 4.719658 6.340848 5.544141 3.980740 18 H 4.918346 1.799618 5.560858 3.716932 1.080747 19 H 4.047737 5.102432 5.939576 5.614211 4.021917 11 12 13 14 15 11 C 0.000000 12 H 2.638731 0.000000 13 H 4.573275 2.493090 0.000000 14 H 1.080283 3.718888 5.561055 0.000000 15 O 3.667481 5.148064 6.186150 3.496941 0.000000 16 O 3.408534 4.809314 6.671974 3.324501 2.617064 17 S 3.221275 4.465368 5.897477 3.255294 1.408009 18 H 2.703067 4.924581 6.001901 2.091525 3.089763 19 H 1.080274 2.442800 4.769047 1.796925 4.317948 16 17 18 19 16 O 0.000000 17 S 1.408565 0.000000 18 H 4.339816 3.707270 0.000000 19 H 3.372545 3.542001 3.724657 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6110197 0.5713160 0.5201012 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1626052960 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= 0.000456 0.000034 0.000381 Rot= 1.000000 0.000032 -0.000058 0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128918901946E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-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=1.83D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.08D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.43D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.11D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.05D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.16D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=1.88D-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 0.000035722 -0.000047655 -0.000012453 2 6 0.000118558 -0.000039734 0.000036418 3 6 0.000132877 0.000006723 0.000083218 4 6 0.000096031 0.000009130 0.000120148 5 6 0.000005582 0.000005695 0.000031459 6 6 -0.000025068 -0.000033391 -0.000031787 7 1 0.000016404 0.000001314 0.000006620 8 1 0.000000495 -0.000006614 -0.000003046 9 1 0.000013623 -0.000006421 0.000004337 10 6 0.000171817 0.000030107 0.000093358 11 6 0.000179087 0.000051686 0.000214563 12 1 -0.000003529 0.000003741 0.000002152 13 1 -0.000011719 0.000000359 -0.000005023 14 1 0.000024323 0.000003164 0.000022304 15 8 -0.000455581 0.000079827 -0.000065340 16 8 0.000200854 -0.000155562 -0.000142801 17 16 -0.000529672 0.000087307 -0.000385115 18 1 0.000016756 0.000004954 0.000009737 19 1 0.000013440 0.000005372 0.000021250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529672 RMS 0.000128100 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 121 Maximum DWI gradient std dev = 0.025685211 at pt 143 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 = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 9.95828 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.142081 0.201816 -0.619524 2 6 0 2.418891 1.168097 -0.021884 3 6 0 1.186355 0.874138 0.729264 4 6 0 0.787893 -0.553477 0.849475 5 6 0 1.621111 -1.544384 0.146261 6 6 0 2.726573 -1.193435 -0.538584 7 1 0 0.742466 2.917758 1.172426 8 1 0 4.050883 0.421800 -1.176738 9 1 0 2.714694 2.216415 -0.074336 10 6 0 0.468106 1.876484 1.262717 11 6 0 -0.279746 -0.953173 1.561078 12 1 0 1.302186 -2.584049 0.219147 13 1 0 3.345755 -1.929126 -1.049974 14 1 0 -0.914759 -0.283245 2.122294 15 8 0 -1.969354 1.259222 -0.862046 16 8 0 -3.194341 -0.965615 -0.228706 17 16 0 -2.269202 -0.116322 -0.866274 18 1 0 -0.451931 1.732909 1.811276 19 1 0 -0.580378 -1.986352 1.656681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346802 0.000000 3 C 2.469030 1.473017 0.000000 4 C 2.875870 2.526507 1.487047 0.000000 5 C 2.439056 2.832363 2.525501 1.473315 0.000000 6 C 1.458055 2.436900 2.873077 2.468751 1.346931 7 H 4.042966 2.701497 2.137711 3.486522 4.662160 8 H 1.088486 2.134021 3.470299 3.962804 3.394113 9 H 2.130375 1.090514 2.187075 3.498327 3.922779 10 C 3.673893 2.440814 1.343559 2.485507 3.778655 11 C 4.218758 3.779972 2.486047 1.343870 2.442231 12 H 3.442328 3.922209 3.497527 2.187471 1.089921 13 H 2.183503 3.392468 3.960680 3.470299 2.133870 14 H 4.920448 4.221033 2.773942 2.142923 3.453377 15 O 5.225294 4.468878 3.555145 3.717202 4.665654 16 O 6.454911 6.008650 4.846946 4.146144 4.864581 17 S 5.426240 4.933654 3.932890 3.532807 4.266043 18 H 4.601082 3.452695 2.142946 2.773047 4.220240 19 H 4.881177 4.665162 3.487671 2.139364 2.706152 6 7 8 9 10 6 C 0.000000 7 H 4.875053 0.000000 8 H 2.184038 4.763822 0.000000 9 H 3.441329 2.436386 2.494261 0.000000 10 C 4.215420 1.080591 4.572017 2.636365 0.000000 11 C 3.674814 4.022446 5.304765 4.656987 2.941982 12 H 2.129985 5.611764 4.305689 5.012560 4.656295 13 H 1.089104 5.933671 2.457667 4.305301 5.302082 14 H 4.600871 3.727609 6.003192 4.924065 2.704740 15 O 5.307720 3.774094 6.086342 4.845308 3.291936 16 O 5.933392 5.704577 7.437537 6.713109 4.869844 17 S 5.121066 4.736251 6.350546 5.559500 3.999591 18 H 4.918152 1.799606 5.560807 3.717099 1.080740 19 H 4.047694 5.102422 5.939364 5.614015 4.021943 11 12 13 14 15 11 C 0.000000 12 H 2.638758 0.000000 13 H 4.573219 2.493143 0.000000 14 H 1.080282 3.718940 5.560952 0.000000 15 O 3.690663 5.161655 6.200908 3.521032 0.000000 16 O 3.420284 4.799859 6.661507 3.345044 2.617558 17 S 3.248121 4.474665 5.903198 3.285410 1.407852 18 H 2.703199 4.924218 6.001639 2.091846 3.110242 19 H 1.080268 2.442907 4.769044 1.796991 4.336703 16 17 18 19 16 O 0.000000 17 S 1.408430 0.000000 18 H 4.354810 3.727117 0.000000 19 H 3.380737 3.565731 3.724688 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6027025 0.5685847 0.5181972 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8746108106 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= 0.000450 0.000024 0.000377 Rot= 1.000000 0.000037 -0.000058 0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129506847256E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-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=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=6.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.38D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.98D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.01D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.13D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.00D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032596 -0.000045754 -0.000011849 2 6 0.000109531 -0.000038761 0.000032535 3 6 0.000122871 0.000003983 0.000075856 4 6 0.000090414 0.000005025 0.000117320 5 6 0.000006753 0.000003897 0.000032431 6 6 -0.000023741 -0.000032686 -0.000028252 7 1 0.000014562 0.000001182 0.000005127 8 1 0.000000336 -0.000006269 -0.000002842 9 1 0.000012543 -0.000006112 0.000003852 10 6 0.000154647 0.000026900 0.000079082 11 6 0.000176883 0.000046235 0.000207766 12 1 -0.000003124 0.000003390 0.000002372 13 1 -0.000011187 0.000000428 -0.000004434 14 1 0.000024063 0.000002431 0.000021336 15 8 -0.000435746 0.000075705 -0.000052000 16 8 0.000204910 -0.000138615 -0.000146061 17 16 -0.000504999 0.000089684 -0.000361359 18 1 0.000015063 0.000004519 0.000008301 19 1 0.000013624 0.000004819 0.000020820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504999 RMS 0.000122035 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 19 Maximum DWI gradient std dev = 0.027841029 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 10.22742 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.144177 0.199024 -0.620412 2 6 0 2.424728 1.166330 -0.019930 3 6 0 1.193018 0.874441 0.733428 4 6 0 0.793401 -0.552684 0.855730 5 6 0 1.621607 -1.544586 0.147987 6 6 0 2.725480 -1.195339 -0.540265 7 1 0 0.751885 2.918878 1.175514 8 1 0 4.052264 0.417473 -1.179400 9 1 0 2.723000 2.213967 -0.071681 10 6 0 0.476500 1.877994 1.266882 11 6 0 -0.270466 -0.951096 1.573574 12 1 0 1.300353 -2.583566 0.220486 13 1 0 3.341026 -1.931734 -1.054981 14 1 0 -0.902075 -0.280161 2.137420 15 8 0 -1.987136 1.263849 -0.864181 16 8 0 -3.188889 -0.974697 -0.232728 17 16 0 -2.278331 -0.113371 -0.874846 18 1 0 -0.442930 1.735791 1.816799 19 1 0 -0.572048 -1.983860 1.670605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346799 0.000000 3 C 2.469027 1.473044 0.000000 4 C 2.875797 2.526463 1.487056 0.000000 5 C 2.439023 2.832360 2.525494 1.473328 0.000000 6 C 1.458074 2.436941 2.873104 2.468752 1.346922 7 H 4.043021 2.701650 2.137700 3.486506 4.662053 8 H 1.088489 2.134018 3.470306 3.962719 3.394071 9 H 2.130373 1.090499 2.187094 3.498257 3.922760 10 C 3.673870 2.440890 1.343536 2.485491 3.778525 11 C 4.218547 3.779791 2.486003 1.343817 2.442227 12 H 3.442325 3.922211 3.497491 2.187469 1.089926 13 H 2.183514 3.392482 3.960677 3.470301 2.133873 14 H 4.920103 4.220677 2.773754 2.142811 3.453345 15 O 5.246298 4.492974 3.580136 3.740224 4.683462 16 O 6.452569 6.011820 4.853234 4.149877 4.859074 17 S 5.437455 4.948462 3.951275 3.552946 4.278327 18 H 4.600977 3.452726 2.142881 2.772956 4.219967 19 H 4.880991 4.665005 3.487641 2.139332 2.706188 6 7 8 9 10 6 C 0.000000 7 H 4.875014 0.000000 8 H 2.184035 4.763943 0.000000 9 H 3.441358 2.436738 2.494269 0.000000 10 C 4.215337 1.080567 4.572035 2.636549 0.000000 11 C 3.674733 4.022481 5.304511 4.656751 2.942068 12 H 2.130001 5.611576 4.305685 5.012545 4.656092 13 H 1.089086 5.933566 2.457664 4.305308 5.301942 14 H 4.600729 3.727559 6.002788 4.923614 2.704799 15 O 5.325531 3.794959 6.106559 4.869925 3.314831 16 O 5.926469 5.716010 7.434287 6.718925 4.880753 17 S 5.130373 4.751917 6.360108 5.574485 4.017663 18 H 4.917936 1.799590 5.560750 3.717274 1.080732 19 H 4.047642 5.102427 5.939124 5.613792 4.021985 11 12 13 14 15 11 C 0.000000 12 H 2.638803 0.000000 13 H 4.573164 2.493199 0.000000 14 H 1.080281 3.719006 5.560848 0.000000 15 O 3.714241 5.175586 6.215904 3.545551 0.000000 16 O 3.432270 4.790320 6.650700 3.365933 2.618021 17 S 3.275372 4.484261 5.908981 3.315968 1.407708 18 H 2.703380 4.923830 6.001348 2.092289 3.129689 19 H 1.080263 2.443027 4.769034 1.797060 4.356056 16 17 18 19 16 O 0.000000 17 S 1.408302 0.000000 18 H 4.368936 3.746071 0.000000 19 H 3.389534 3.590188 3.724762 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5944959 0.5659113 0.5163205 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5918086529 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= 0.000444 0.000014 0.000372 Rot= 1.000000 0.000043 -0.000057 0.000046 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130065528247E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-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=1.80D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.85D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.97D-07 Max=2.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.11D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.85D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029878 -0.000044107 -0.000011119 2 6 0.000101275 -0.000037796 0.000028997 3 6 0.000113471 0.000001704 0.000068982 4 6 0.000084735 0.000001579 0.000114083 5 6 0.000007623 0.000002284 0.000033111 6 6 -0.000022459 -0.000032090 -0.000024833 7 1 0.000012911 0.000001014 0.000003805 8 1 0.000000219 -0.000005971 -0.000002627 9 1 0.000011560 -0.000005827 0.000003410 10 6 0.000139121 0.000024028 0.000066123 11 6 0.000173747 0.000041660 0.000199934 12 1 -0.000002772 0.000003072 0.000002552 13 1 -0.000010661 0.000000461 -0.000003867 14 1 0.000023691 0.000001809 0.000020256 15 8 -0.000417838 0.000071059 -0.000040147 16 8 0.000208171 -0.000122797 -0.000149341 17 16 -0.000479892 0.000091404 -0.000336575 18 1 0.000013530 0.000004131 0.000006998 19 1 0.000013690 0.000004384 0.000020257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479892 RMS 0.000116162 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 21 Maximum DWI gradient std dev = 0.030107811 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 10.49656 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.146210 0.196190 -0.621286 2 6 0 2.430408 1.164506 -0.018086 3 6 0 1.199497 0.874650 0.737409 4 6 0 0.798943 -0.552017 0.862045 5 6 0 1.622170 -1.544886 0.149838 6 6 0 2.724416 -1.197298 -0.541836 7 1 0 0.760695 2.919930 1.177859 8 1 0 4.053593 0.413125 -1.182010 9 1 0 2.731078 2.211473 -0.069204 10 6 0 0.484458 1.879410 1.270519 11 6 0 -0.260994 -0.949193 1.586268 12 1 0 1.298653 -2.583192 0.222024 13 1 0 3.336362 -1.934375 -1.059820 14 1 0 -0.889150 -0.277282 2.152801 15 8 0 -2.005066 1.268640 -0.865923 16 8 0 -3.183058 -0.983719 -0.237028 17 16 0 -2.287361 -0.110229 -0.883340 18 1 0 -0.434423 1.738559 1.821684 19 1 0 -0.563380 -1.981570 1.684871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346796 0.000000 3 C 2.469018 1.473069 0.000000 4 C 2.875717 2.526413 1.487062 0.000000 5 C 2.438991 2.832358 2.525479 1.473340 0.000000 6 C 1.458092 2.436981 2.873119 2.468748 1.346914 7 H 4.043064 2.701804 2.137690 3.486491 4.661926 8 H 1.088492 2.134015 3.470307 3.962626 3.394031 9 H 2.130374 1.090484 2.187112 3.498178 3.922740 10 C 3.673837 2.440965 1.343514 2.485475 3.778375 11 C 4.218322 3.779593 2.485960 1.343768 2.442230 12 H 3.442325 3.922214 3.497445 2.187467 1.089932 13 H 2.183525 3.392496 3.960662 3.470299 2.133876 14 H 4.919743 4.220305 2.773577 2.142706 3.453318 15 O 5.267413 4.516979 3.604875 3.763393 4.701546 16 O 6.449766 6.014467 4.858997 4.153392 4.853328 17 S 5.448510 4.962958 3.969255 3.573068 4.290702 18 H 4.600863 3.452759 2.142822 2.772875 4.219675 19 H 4.880785 4.664829 3.487609 2.139297 2.706224 6 7 8 9 10 6 C 0.000000 7 H 4.874949 0.000000 8 H 2.184032 4.764056 0.000000 9 H 3.441388 2.437106 2.494281 0.000000 10 C 4.215232 1.080544 4.572047 2.636745 0.000000 11 C 3.674650 4.022532 5.304237 4.656489 2.942175 12 H 2.130019 5.611361 4.305684 5.012531 4.655864 13 H 1.089067 5.933427 2.457664 4.305316 5.301773 14 H 4.600583 3.727555 6.002360 4.923135 2.704911 15 O 5.343583 3.814871 6.126921 4.894359 3.336938 16 O 5.919187 5.726568 7.430564 6.724167 4.890898 17 S 5.139674 4.766660 6.369520 5.589082 4.034942 18 H 4.917698 1.799571 5.560686 3.717459 1.080724 19 H 4.047581 5.102445 5.938856 5.613541 4.022042 11 12 13 14 15 11 C 0.000000 12 H 2.638866 0.000000 13 H 4.573110 2.493259 0.000000 14 H 1.080280 3.719086 5.560741 0.000000 15 O 3.738156 5.189874 6.231192 3.570412 0.000000 16 O 3.444425 4.780668 6.639546 3.387087 2.618453 17 S 3.302876 4.494093 5.914804 3.346798 1.407577 18 H 2.703611 4.923413 6.001027 2.092852 3.148170 19 H 1.080261 2.443162 4.769019 1.797132 4.375943 16 17 18 19 16 O 0.000000 17 S 1.408183 0.000000 18 H 4.382247 3.764114 0.000000 19 H 3.398841 3.615209 3.724877 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5864227 0.5632984 0.5144705 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3143981664 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= 0.000437 0.000004 0.000366 Rot= 1.000000 0.000048 -0.000057 0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130596094314E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-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=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.73D-07 Max=9.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.93D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.08D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.96D-09 Max=1.84D-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 0.000027533 -0.000042684 -0.000010260 2 6 0.000093702 -0.000036822 0.000025744 3 6 0.000104612 -0.000000114 0.000062519 4 6 0.000078978 -0.000001204 0.000110320 5 6 0.000008184 0.000000856 0.000033493 6 6 -0.000021192 -0.000031583 -0.000021484 7 1 0.000011443 0.000000817 0.000002647 8 1 0.000000140 -0.000005715 -0.000002402 9 1 0.000010662 -0.000005565 0.000003003 10 6 0.000125151 0.000021475 0.000054408 11 6 0.000169469 0.000037908 0.000190977 12 1 -0.000002471 0.000002790 0.000002694 13 1 -0.000010131 0.000000456 -0.000003315 14 1 0.000023180 0.000001299 0.000019067 15 8 -0.000401593 0.000065731 -0.000029523 16 8 0.000210633 -0.000107953 -0.000152562 17 16 -0.000454071 0.000092461 -0.000310691 18 1 0.000012150 0.000003789 0.000005816 19 1 0.000013618 0.000004058 0.000019550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000454071 RMS 0.000110400 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 23 Maximum DWI gradient std dev = 0.032514800 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 10.76571 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.148195 0.193301 -0.622134 2 6 0 2.435947 1.162622 -0.016353 3 6 0 1.205800 0.874776 0.741199 4 6 0 0.804494 -0.551459 0.868387 5 6 0 1.622784 -1.545280 0.151809 6 6 0 2.723381 -1.199324 -0.543286 7 1 0 0.768949 2.920925 1.179501 8 1 0 4.054891 0.408734 -1.184550 9 1 0 2.738951 2.208927 -0.066905 10 6 0 0.492011 1.880747 1.273647 11 6 0 -0.251384 -0.947429 1.599085 12 1 0 1.297062 -2.582919 0.223754 13 1 0 3.331769 -1.937069 -1.064462 14 1 0 -0.876050 -0.274563 2.168335 15 8 0 -2.023205 1.273594 -0.867277 16 8 0 -3.176841 -0.992704 -0.241633 17 16 0 -2.296257 -0.106907 -0.891709 18 1 0 -0.426380 1.741236 1.825951 19 1 0 -0.554448 -1.979442 1.699391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346793 0.000000 3 C 2.469004 1.473092 0.000000 4 C 2.875631 2.526356 1.487067 0.000000 5 C 2.438961 2.832357 2.525456 1.473351 0.000000 6 C 1.458111 2.437020 2.873124 2.468740 1.346906 7 H 4.043097 2.701958 2.137680 3.486475 4.661778 8 H 1.088494 2.134012 3.470305 3.962524 3.393990 9 H 2.130378 1.090469 2.187131 3.498089 3.922721 10 C 3.673795 2.441043 1.343493 2.485459 3.778205 11 C 4.218082 3.779379 2.485918 1.343723 2.442240 12 H 3.442328 3.922217 3.497389 2.187465 1.089938 13 H 2.183536 3.392508 3.960634 3.470294 2.133880 14 H 4.919366 4.219915 2.773409 2.142607 3.453298 15 O 5.288714 4.540971 3.629424 3.786717 4.719938 16 O 6.446508 6.016608 4.864256 4.156666 4.847323 17 S 5.459382 4.977118 3.986789 3.593079 4.303106 18 H 4.600740 3.452795 2.142768 2.772802 4.219362 19 H 4.880559 4.664634 3.487574 2.139259 2.706260 6 7 8 9 10 6 C 0.000000 7 H 4.874859 0.000000 8 H 2.184030 4.764163 0.000000 9 H 3.441418 2.437494 2.494298 0.000000 10 C 4.215103 1.080522 4.572052 2.636953 0.000000 11 C 3.674565 4.022598 5.303942 4.656201 2.942300 12 H 2.130040 5.611119 4.305685 5.012516 4.655609 13 H 1.089049 5.933256 2.457665 4.305327 5.301575 14 H 4.600432 3.727594 6.001908 4.922626 2.705073 15 O 5.361937 3.833944 6.147510 4.918696 3.358348 16 O 5.911540 5.736321 7.426376 6.728861 4.900334 17 S 5.148935 4.780499 6.378770 5.603277 4.051416 18 H 4.917436 1.799549 5.560617 3.717655 1.080716 19 H 4.047511 5.102477 5.938560 5.613263 4.022114 11 12 13 14 15 11 C 0.000000 12 H 2.638948 0.000000 13 H 4.573057 2.493322 0.000000 14 H 1.080279 3.719182 5.560633 0.000000 15 O 3.762344 5.204537 6.246837 3.595510 0.000000 16 O 3.456674 4.770867 6.628037 3.408418 2.618857 17 S 3.330471 4.504090 5.920642 3.377716 1.407458 18 H 2.703889 4.922967 6.000675 2.093532 3.165757 19 H 1.080260 2.443312 4.769000 1.797206 4.396280 16 17 18 19 16 O 0.000000 17 S 1.408071 0.000000 18 H 4.394811 3.781236 0.000000 19 H 3.408544 3.640616 3.725033 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5785072 0.5607485 0.5126464 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0425789738 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= 0.000431 -0.000004 0.000359 Rot= 1.000000 0.000054 -0.000056 0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131099272393E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-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=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.89D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.27D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=9.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.91D-07 Max=2.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.05D-08 Max=5.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025530 -0.000041462 -0.000009273 2 6 0.000086733 -0.000035832 0.000022731 3 6 0.000096251 -0.000001495 0.000056391 4 6 0.000073157 -0.000003332 0.000105961 5 6 0.000008434 -0.000000388 0.000033585 6 6 -0.000019918 -0.000031136 -0.000018191 7 1 0.000010148 0.000000603 0.000001641 8 1 0.000000096 -0.000005498 -0.000002166 9 1 0.000009840 -0.000005324 0.000002626 10 6 0.000112628 0.000019238 0.000043853 11 6 0.000163931 0.000034909 0.000180911 12 1 -0.000002215 0.000002543 0.000002800 13 1 -0.000009589 0.000000415 -0.000002775 14 1 0.000022515 0.000000897 0.000017778 15 8 -0.000386751 0.000059550 -0.000019873 16 8 0.000212321 -0.000093919 -0.000155664 17 16 -0.000427425 0.000092909 -0.000283787 18 1 0.000010918 0.000003490 0.000004748 19 1 0.000013397 0.000003831 0.000018702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000427425 RMS 0.000104708 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 25 Maximum DWI gradient std dev = 0.035106043 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 11.03485 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.150146 0.190342 -0.622945 2 6 0 2.441364 1.160674 -0.014728 3 6 0 1.211937 0.874831 0.744791 4 6 0 0.810033 -0.550991 0.874723 5 6 0 1.623434 -1.545764 0.153893 6 6 0 2.722378 -1.201427 -0.544600 7 1 0 0.776709 2.921874 1.180480 8 1 0 4.056182 0.404272 -1.187000 9 1 0 2.746649 2.206323 -0.064785 10 6 0 0.499194 1.882023 1.276281 11 6 0 -0.241699 -0.945764 1.611942 12 1 0 1.295551 -2.582740 0.225670 13 1 0 3.327254 -1.939837 -1.068877 14 1 0 -0.862848 -0.271951 2.183912 15 8 0 -2.041618 1.278709 -0.868240 16 8 0 -3.170228 -1.001677 -0.246570 17 16 0 -2.304980 -0.103418 -0.899903 18 1 0 -0.418768 1.743850 1.829620 19 1 0 -0.545335 -1.977432 1.714070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346790 0.000000 3 C 2.468984 1.473114 0.000000 4 C 2.875537 2.526294 1.487070 0.000000 5 C 2.438932 2.832357 2.525425 1.473360 0.000000 6 C 1.458130 2.437058 2.873119 2.468726 1.346900 7 H 4.043120 2.702115 2.137670 3.486458 4.661611 8 H 1.088497 2.134011 3.470298 3.962413 3.393950 9 H 2.130383 1.090453 2.187150 3.497991 3.922702 10 C 3.673744 2.441122 1.343473 2.485443 3.778015 11 C 4.217828 3.779148 2.485875 1.343680 2.442258 12 H 3.442333 3.922222 3.497325 2.187465 1.089944 13 H 2.183548 3.392520 3.960595 3.470284 2.133884 14 H 4.918971 4.219508 2.773249 2.142514 3.453284 15 O 5.310285 4.565034 3.653847 3.810201 4.738671 16 O 6.442802 6.018262 4.869030 4.159675 4.841032 17 S 5.470046 4.990916 4.003835 3.612883 4.315470 18 H 4.600610 3.452834 2.142719 2.772737 4.219029 19 H 4.880313 4.664420 3.487536 2.139219 2.706297 6 7 8 9 10 6 C 0.000000 7 H 4.874746 0.000000 8 H 2.184028 4.764266 0.000000 9 H 3.441449 2.437902 2.494320 0.000000 10 C 4.214952 1.080502 4.572053 2.637174 0.000000 11 C 3.674478 4.022678 5.303626 4.655888 2.942443 12 H 2.130065 5.610850 4.305689 5.012502 4.655328 13 H 1.089031 5.933053 2.457669 4.305339 5.301349 14 H 4.600277 3.727673 6.001431 4.922088 2.705283 15 O 5.380657 3.852299 6.168420 4.943026 3.379154 16 O 5.903518 5.745349 7.421732 6.733034 4.909120 17 S 5.158120 4.793453 6.387844 5.617053 4.067080 18 H 4.917151 1.799525 5.560543 3.717864 1.080707 19 H 4.047433 5.102521 5.938238 5.612957 4.022199 11 12 13 14 15 11 C 0.000000 12 H 2.639049 0.000000 13 H 4.573007 2.493389 0.000000 14 H 1.080277 3.719293 5.560524 0.000000 15 O 3.786726 5.219590 6.262912 3.620729 0.000000 16 O 3.468930 4.760878 6.616162 3.429832 2.619236 17 S 3.357982 4.514176 5.926470 3.408528 1.407351 18 H 2.704211 4.922492 6.000292 2.094322 3.182522 19 H 1.080260 2.443479 4.768977 1.797284 4.416971 16 17 18 19 16 O 0.000000 17 S 1.407966 0.000000 18 H 4.406701 3.797432 0.000000 19 H 3.418519 3.666215 3.725226 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5707749 0.5582646 0.5108471 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7765780882 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= 0.000424 -0.000012 0.000352 Rot= 1.000000 0.000059 -0.000055 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131575534630E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-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=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.80D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=5.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.48D-07 Max=9.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.90D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.03D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.97D-09 Max=1.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.91D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023836 -0.000040411 -0.000008170 2 6 0.000080307 -0.000034820 0.000019921 3 6 0.000088351 -0.000002460 0.000050561 4 6 0.000067298 -0.000004828 0.000100991 5 6 0.000008391 -0.000001458 0.000033389 6 6 -0.000018623 -0.000030729 -0.000014951 7 1 0.000009014 0.000000383 0.000000777 8 1 0.000000083 -0.000005315 -0.000001918 9 1 0.000009086 -0.000005106 0.000002273 10 6 0.000101433 0.000017309 0.000034369 11 6 0.000157122 0.000032581 0.000169855 12 1 -0.000002003 0.000002331 0.000002871 13 1 -0.000009031 0.000000340 -0.000002247 14 1 0.000021691 0.000000601 0.000016414 15 8 -0.000373060 0.000052304 -0.000010969 16 8 0.000213279 -0.000080544 -0.000158599 17 16 -0.000400017 0.000092899 -0.000256069 18 1 0.000009822 0.000003236 0.000003783 19 1 0.000013021 0.000003686 0.000017720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400017 RMS 0.000099082 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 25 Maximum DWI gradient std dev = 0.037943925 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 11.30400 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.152081 0.187295 -0.623706 2 6 0 2.446676 1.158657 -0.013215 3 6 0 1.217916 0.874828 0.748175 4 6 0 0.815531 -0.550593 0.881018 5 6 0 1.624102 -1.546333 0.156082 6 6 0 2.721409 -1.203620 -0.545764 7 1 0 0.784036 2.922791 1.180834 8 1 0 4.057491 0.399710 -1.189341 9 1 0 2.754201 2.203653 -0.062849 10 6 0 0.506042 1.883255 1.278438 11 6 0 -0.232005 -0.944157 1.624755 12 1 0 1.294093 -2.582647 0.227766 13 1 0 3.322824 -1.942703 -1.073029 14 1 0 -0.849622 -0.269394 2.199420 15 8 0 -2.060372 1.283980 -0.868797 16 8 0 -3.163209 -1.010666 -0.251868 17 16 0 -2.313492 -0.099771 -0.907876 18 1 0 -0.411550 1.746429 1.832708 19 1 0 -0.536131 -1.975490 1.728808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346788 0.000000 3 C 2.468959 1.473135 0.000000 4 C 2.875437 2.526226 1.487072 0.000000 5 C 2.438905 2.832359 2.525388 1.473369 0.000000 6 C 1.458150 2.437097 2.873103 2.468708 1.346894 7 H 4.043135 2.702275 2.137661 3.486441 4.661426 8 H 1.088499 2.134010 3.470288 3.962293 3.393911 9 H 2.130392 1.090437 2.187169 3.497884 3.922684 10 C 3.673684 2.441203 1.343454 2.485426 3.777805 11 C 4.217559 3.778902 2.485833 1.343641 2.442283 12 H 3.442340 3.922228 3.497251 2.187466 1.089951 13 H 2.183561 3.392532 3.960544 3.470272 2.133888 14 H 4.918560 4.219083 2.773097 2.142427 3.453275 15 O 5.332209 4.589248 3.678202 3.833840 4.757772 16 O 6.438654 6.019446 4.873339 4.162388 4.834430 17 S 5.480479 5.004324 4.020347 3.632378 4.327724 18 H 4.600471 3.452877 2.142675 2.772679 4.218676 19 H 4.880048 4.664189 3.487497 2.139176 2.706335 6 7 8 9 10 6 C 0.000000 7 H 4.874610 0.000000 8 H 2.184027 4.764365 0.000000 9 H 3.441482 2.438330 2.494346 0.000000 10 C 4.214779 1.080482 4.572049 2.637409 0.000000 11 C 3.674388 4.022771 5.303290 4.655549 2.942602 12 H 2.130092 5.610557 4.305696 5.012489 4.655021 13 H 1.089014 5.932822 2.457675 4.305353 5.301096 14 H 4.600117 3.727788 6.000930 4.921520 2.705537 15 O 5.399808 3.870057 6.189744 4.967440 3.399444 16 O 5.895111 5.753735 7.416639 6.736714 4.917318 17 S 5.167188 4.805546 6.396728 5.630395 4.081927 18 H 4.916844 1.799498 5.560464 3.718086 1.080699 19 H 4.047348 5.102575 5.937890 5.612625 4.022297 11 12 13 14 15 11 C 0.000000 12 H 2.639168 0.000000 13 H 4.572957 2.493460 0.000000 14 H 1.080276 3.719419 5.560413 0.000000 15 O 3.811210 5.235045 6.279490 3.645934 0.000000 16 O 3.481106 4.750655 6.603910 3.451229 2.619590 17 S 3.385232 4.524271 5.932262 3.439037 1.407255 18 H 2.704576 4.921987 5.999879 2.095215 3.198531 19 H 1.080263 2.443663 4.768951 1.797364 4.437906 16 17 18 19 16 O 0.000000 17 S 1.407869 0.000000 18 H 4.417993 3.812695 0.000000 19 H 3.428630 3.691806 3.725453 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5632531 0.5558499 0.5090718 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5166791321 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= 0.000416 -0.000018 0.000342 Rot= 1.000000 0.000064 -0.000054 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132025264610E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-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=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.79D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.37D-07 Max=9.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=1.99D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.00D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.84D-09 Max=9.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022417 -0.000039506 -0.000006969 2 6 0.000074382 -0.000033782 0.000017302 3 6 0.000080891 -0.000003042 0.000044981 4 6 0.000061448 -0.000005729 0.000095455 5 6 0.000008071 -0.000002362 0.000032914 6 6 -0.000017301 -0.000030341 -0.000011782 7 1 0.000008031 0.000000167 0.000000045 8 1 0.000000097 -0.000005164 -0.000001659 9 1 0.000008388 -0.000004907 0.000001941 10 6 0.000091453 0.000015683 0.000025870 11 6 0.000149111 0.000030837 0.000158006 12 1 -0.000001831 0.000002152 0.000002906 13 1 -0.000008458 0.000000232 -0.000001736 14 1 0.000020713 0.000000402 0.000014994 15 8 -0.000360275 0.000043818 -0.000002606 16 8 0.000213576 -0.000067677 -0.000161332 17 16 -0.000372068 0.000092586 -0.000227870 18 1 0.000008850 0.000003022 0.000002905 19 1 0.000012505 0.000003609 0.000016635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000372068 RMS 0.000093554 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 27 Maximum DWI gradient std dev = 0.041099614 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 11.57314 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.154016 0.184145 -0.624405 2 6 0 2.451902 1.156566 -0.011814 3 6 0 1.223744 0.874780 0.751342 4 6 0 0.820961 -0.550242 0.887233 5 6 0 1.624770 -1.546981 0.158369 6 6 0 2.720475 -1.205916 -0.546763 7 1 0 0.790995 2.923689 1.180597 8 1 0 4.058846 0.395018 -1.191549 9 1 0 2.761636 2.200910 -0.061100 10 6 0 0.512591 1.884464 1.280128 11 6 0 -0.222373 -0.942564 1.637438 12 1 0 1.292656 -2.582631 0.230033 13 1 0 3.318488 -1.945693 -1.076883 14 1 0 -0.836457 -0.266835 2.214745 15 8 0 -2.079528 1.289399 -0.868920 16 8 0 -3.155772 -1.019697 -0.257560 17 16 0 -2.321751 -0.095980 -0.915583 18 1 0 -0.404693 1.749007 1.835227 19 1 0 -0.526933 -1.973569 1.743505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346787 0.000000 3 C 2.468928 1.473154 0.000000 4 C 2.875330 2.526153 1.487074 0.000000 5 C 2.438879 2.832362 2.525344 1.473377 0.000000 6 C 1.458169 2.437135 2.873078 2.468686 1.346888 7 H 4.043142 2.702439 2.137652 3.486424 4.661224 8 H 1.088501 2.134009 3.470273 3.962164 3.393872 9 H 2.130403 1.090421 2.187189 3.497770 3.922667 10 C 3.673617 2.441286 1.343434 2.485408 3.777579 11 C 4.217276 3.778641 2.485792 1.343604 2.442315 12 H 3.442351 3.922236 3.497171 2.187468 1.089957 13 H 2.183574 3.392544 3.960483 3.470256 2.133893 14 H 4.918133 4.218642 2.772952 2.142345 3.453272 15 O 5.354564 4.613689 3.702535 3.857615 4.777258 16 O 6.434069 6.020176 4.877201 4.164774 4.827484 17 S 5.490654 5.017313 4.036280 3.651457 4.339793 18 H 4.600325 3.452924 2.142635 2.772628 4.218306 19 H 4.879766 4.663942 3.487456 2.139131 2.706373 6 7 8 9 10 6 C 0.000000 7 H 4.874454 0.000000 8 H 2.184027 4.764461 0.000000 9 H 3.441515 2.438779 2.494376 0.000000 10 C 4.214586 1.080464 4.572041 2.637657 0.000000 11 C 3.674296 4.022875 5.302936 4.655188 2.942776 12 H 2.130123 5.610240 4.305705 5.012477 4.654690 13 H 1.088997 5.932563 2.457683 4.305370 5.300817 14 H 4.599953 3.727936 6.000406 4.920926 2.705832 15 O 5.419448 3.887329 6.211573 4.992023 3.419297 16 O 5.886306 5.761559 7.411104 6.739928 4.924990 17 S 5.176102 4.816800 6.405408 5.643285 4.095950 18 H 4.916516 1.799469 5.560380 3.718321 1.080691 19 H 4.047256 5.102640 5.937517 5.612269 4.022406 11 12 13 14 15 11 C 0.000000 12 H 2.639304 0.000000 13 H 4.572910 2.493534 0.000000 14 H 1.080274 3.719558 5.560300 0.000000 15 O 3.835689 5.250899 6.296637 3.670978 0.000000 16 O 3.493107 4.740150 6.591267 3.472508 2.619922 17 S 3.412039 4.534292 5.937992 3.469041 1.407169 18 H 2.704979 4.921456 5.999438 2.096204 3.213834 19 H 1.080268 2.443861 4.768923 1.797447 4.458955 16 17 18 19 16 O 0.000000 17 S 1.407778 0.000000 18 H 4.428760 3.827016 0.000000 19 H 3.438740 3.717185 3.725712 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5559702 0.5535088 0.5073201 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2632501926 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= 0.000409 -0.000023 0.000332 Rot= 1.000000 0.000070 -0.000052 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132448902841E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.25D-07 Max=9.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.88D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.97D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.72D-09 Max=9.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021250 -0.000038720 -0.000005686 2 6 0.000068914 -0.000032714 0.000014866 3 6 0.000073867 -0.000003278 0.000039654 4 6 0.000055673 -0.000006087 0.000089410 5 6 0.000007494 -0.000003106 0.000032184 6 6 -0.000015968 -0.000029952 -0.000008712 7 1 0.000007180 -0.000000034 -0.000000577 8 1 0.000000133 -0.000005041 -0.000001393 9 1 0.000007748 -0.000004728 0.000001630 10 6 0.000082577 0.000014347 0.000018260 11 6 0.000140045 0.000029590 0.000145616 12 1 -0.000001696 0.000002004 0.000002911 13 1 -0.000007870 0.000000096 -0.000001250 14 1 0.000019602 0.000000292 0.000013556 15 8 -0.000348157 0.000033903 0.000005372 16 8 0.000213245 -0.000055256 -0.000163813 17 16 -0.000343891 0.000092253 -0.000199610 18 1 0.000007994 0.000002848 0.000002113 19 1 0.000011860 0.000003585 0.000015470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348157 RMS 0.000088181 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.044643167 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 11.84228 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.155969 0.180875 -0.625028 2 6 0 2.457059 1.154398 -0.010529 3 6 0 1.229428 0.874701 0.754277 4 6 0 0.826290 -0.549916 0.893331 5 6 0 1.625416 -1.547701 0.160744 6 6 0 2.719580 -1.208327 -0.547580 7 1 0 0.797648 2.924583 1.179797 8 1 0 4.060273 0.390166 -1.193597 9 1 0 2.768982 2.198086 -0.059545 10 6 0 0.518874 1.885673 1.281358 11 6 0 -0.212879 -0.940941 1.649905 12 1 0 1.291205 -2.582681 0.232462 13 1 0 3.314255 -1.948830 -1.080400 14 1 0 -0.823440 -0.264218 2.229774 15 8 0 -2.099137 1.294950 -0.868570 16 8 0 -3.147905 -1.028796 -0.263674 17 16 0 -2.329717 -0.092056 -0.922984 18 1 0 -0.398167 1.751618 1.837183 19 1 0 -0.517839 -1.971618 1.758062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346785 0.000000 3 C 2.468893 1.473172 0.000000 4 C 2.875217 2.526076 1.487074 0.000000 5 C 2.438854 2.832368 2.525296 1.473384 0.000000 6 C 1.458189 2.437173 2.873045 2.468659 1.346883 7 H 4.043143 2.702606 2.137644 3.486407 4.661008 8 H 1.088504 2.134010 3.470255 3.962029 3.393833 9 H 2.130415 1.090405 2.187209 3.497648 3.922652 10 C 3.673542 2.441371 1.343416 2.485390 3.777336 11 C 4.216980 3.778367 2.485750 1.343569 2.442352 12 H 3.442364 3.922247 3.497084 2.187470 1.089964 13 H 2.183589 3.392555 3.960412 3.470236 2.133898 14 H 4.917691 4.218187 2.772813 2.142268 3.453274 15 O 5.377417 4.638416 3.726873 3.881488 4.797129 16 O 6.429052 6.020469 4.880632 4.166799 4.820165 17 S 5.500547 5.029856 4.051584 3.670016 4.351602 18 H 4.600174 3.452974 2.142600 2.772582 4.217919 19 H 4.879468 4.663680 3.487414 2.139084 2.706413 6 7 8 9 10 6 C 0.000000 7 H 4.874280 0.000000 8 H 2.184028 4.764556 0.000000 9 H 3.441550 2.439247 2.494410 0.000000 10 C 4.214375 1.080447 4.572029 2.637918 0.000000 11 C 3.674201 4.022990 5.302564 4.654805 2.942963 12 H 2.130157 5.609902 4.305717 5.012467 4.654338 13 H 1.088981 5.932281 2.457694 4.305389 5.300515 14 H 4.599785 3.728113 5.999862 4.920306 2.706165 15 O 5.439620 3.904212 6.233988 5.016847 3.438767 16 O 5.877093 5.768900 7.405137 6.742700 4.932193 17 S 5.184823 4.827237 6.413871 5.655706 4.109137 18 H 4.916169 1.799438 5.560294 3.718568 1.080683 19 H 4.047157 5.102714 5.937123 5.611891 4.022526 11 12 13 14 15 11 C 0.000000 12 H 2.639455 0.000000 13 H 4.572863 2.493612 0.000000 14 H 1.080271 3.719711 5.560187 0.000000 15 O 3.860038 5.267135 6.314411 3.695692 0.000000 16 O 3.504838 4.729314 6.578223 3.493566 2.620231 17 S 3.438222 4.544155 5.943636 3.498341 1.407095 18 H 2.705417 4.920900 5.998973 2.097279 3.228458 19 H 1.080275 2.444074 4.768892 1.797532 4.479974 16 17 18 19 16 O 0.000000 17 S 1.407694 0.000000 18 H 4.439073 3.840384 0.000000 19 H 3.448708 3.742147 3.725999 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5489569 0.5512460 0.5055926 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0167691008 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3 try 2\da_exo_opt_TS_irc.chk" B after Tr= 0.000400 -0.000027 0.000320 Rot= 1.000000 0.000075 -0.000051 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132847053931E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.69D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.13D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.15D-07 Max=9.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.86D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.93D-08 Max=5.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.59D-09 Max=9.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020295 -0.000038037 -0.000004353 2 6 0.000063885 -0.000031625 0.000012619 3 6 0.000067268 -0.000003214 0.000034569 4 6 0.000050040 -0.000005974 0.000082995 5 6 0.000006685 -0.000003695 0.000031228 6 6 -0.000014643 -0.000029542 -0.000005790 7 1 0.000006454 -0.000000213 -0.000001099 8 1 0.000000190 -0.000004942 -0.000001119 9 1 0.000007162 -0.000004567 0.000001347 10 6 0.000074697 0.000013292 0.000011446 11 6 0.000130148 0.000028765 0.000132973 12 1 -0.000001595 0.000001892 0.000002883 13 1 -0.000007272 -0.000000063 -0.000000795 14 1 0.000018377 0.000000254 0.000012120 15 8 -0.000336490 0.000022423 0.000013092 16 8 0.000212408 -0.000043136 -0.000166056 17 16 -0.000315951 0.000092065 -0.000171705 18 1 0.000007240 0.000002709 0.000001395 19 1 0.000011103 0.000003605 0.000014250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336490 RMS 0.000083045 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.048694060 at pt 381 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 12.11142 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001433 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.003728 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.00956 -12.11142 2 -0.00952 -11.84228 3 -0.00947 -11.57314 4 -0.00943 -11.30400 5 -0.00938 -11.03485 6 -0.00933 -10.76571 7 -0.00928 -10.49656 8 -0.00922 -10.22742 9 -0.00916 -9.95828 10 -0.00910 -9.68914 11 -0.00904 -9.42000 12 -0.00897 -9.15086 13 -0.00890 -8.88171 14 -0.00882 -8.61257 15 -0.00874 -8.34342 16 -0.00865 -8.07427 17 -0.00855 -7.80511 18 -0.00845 -7.53595 19 -0.00835 -7.26679 20 -0.00823 -6.99763 21 -0.00811 -6.72847 22 -0.00798 -6.45930 23 -0.00783 -6.19014 24 -0.00768 -5.92097 25 -0.00752 -5.65181 26 -0.00734 -5.38265 27 -0.00715 -5.11349 28 -0.00695 -4.84433 29 -0.00673 -4.57517 30 -0.00649 -4.30601 31 -0.00623 -4.03686 32 -0.00595 -3.76770 33 -0.00564 -3.49855 34 -0.00530 -3.22940 35 -0.00494 -2.96026 36 -0.00454 -2.69112 37 -0.00411 -2.42198 38 -0.00364 -2.15284 39 -0.00314 -1.88371 40 -0.00262 -1.61458 41 -0.00207 -1.34546 42 -0.00151 -1.07633 43 -0.00098 -0.80721 44 -0.00050 -0.53811 45 -0.00014 -0.26904 46 0.00000 0.00000 47 -0.00020 0.26906 48 -0.00092 0.53808 49 -0.00238 0.80717 50 -0.00480 1.07627 51 -0.00830 1.34540 52 -0.01287 1.61454 53 -0.01835 1.88368 54 -0.02447 2.15282 55 -0.03091 2.42196 56 -0.03735 2.69109 57 -0.04347 2.96020 58 -0.04899 3.22922 59 -0.05367 3.49803 60 -0.05742 3.76639 61 -0.06031 4.03435 62 -0.06253 4.30240 63 -0.06426 4.57052 64 -0.06563 4.83866 65 -0.06674 5.10711 66 -0.06767 5.37582 67 -0.06845 5.64463 68 -0.06911 5.91343 69 -0.06967 6.18218 70 -0.07014 6.45089 71 -0.07055 6.71962 72 -0.07092 6.98842 73 -0.07125 7.25732 74 -0.07155 7.52630 75 -0.07183 7.79533 76 -0.07209 8.06439 77 -0.07234 8.33347 78 -0.07256 8.60256 79 -0.07278 8.87166 80 -0.07298 9.14077 81 -0.07318 9.40989 82 -0.07336 9.67902 83 -0.07353 9.94816 84 -0.07369 10.21730 85 -0.07385 10.48645 86 -0.07400 10.75561 87 -0.07413 11.02477 88 -0.07426 11.29393 89 -0.07438 11.56309 90 -0.07450 11.83225 91 -0.07460 12.10142 92 -0.07470 12.37058 93 -0.07478 12.63974 94 -0.07486 12.90891 95 -0.07494 13.17807 96 -0.07500 13.44723 97 -0.07505 13.71640 98 -0.07510 13.98556 99 -0.07514 14.25473 -------------------------------------------------------------------------- Total number of points: 98 Total number of gradient calculations: 99 Total number of Hessian calculations: 99 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.155969 0.180875 -0.625028 2 6 0 2.457059 1.154398 -0.010529 3 6 0 1.229428 0.874701 0.754277 4 6 0 0.826290 -0.549916 0.893331 5 6 0 1.625416 -1.547701 0.160744 6 6 0 2.719580 -1.208327 -0.547580 7 1 0 0.797648 2.924583 1.179797 8 1 0 4.060273 0.390166 -1.193597 9 1 0 2.768982 2.198086 -0.059545 10 6 0 0.518874 1.885673 1.281358 11 6 0 -0.212879 -0.940941 1.649905 12 1 0 1.291205 -2.582681 0.232462 13 1 0 3.314255 -1.948830 -1.080400 14 1 0 -0.823440 -0.264218 2.229774 15 8 0 -2.099137 1.294950 -0.868570 16 8 0 -3.147905 -1.028796 -0.263674 17 16 0 -2.329717 -0.092056 -0.922984 18 1 0 -0.398167 1.751618 1.837183 19 1 0 -0.517839 -1.971618 1.758062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346785 0.000000 3 C 2.468893 1.473172 0.000000 4 C 2.875217 2.526076 1.487074 0.000000 5 C 2.438854 2.832368 2.525296 1.473384 0.000000 6 C 1.458189 2.437173 2.873045 2.468659 1.346883 7 H 4.043143 2.702606 2.137644 3.486407 4.661008 8 H 1.088504 2.134010 3.470255 3.962029 3.393833 9 H 2.130415 1.090405 2.187209 3.497648 3.922652 10 C 3.673542 2.441371 1.343416 2.485390 3.777336 11 C 4.216980 3.778367 2.485750 1.343569 2.442352 12 H 3.442364 3.922247 3.497084 2.187470 1.089964 13 H 2.183589 3.392555 3.960412 3.470236 2.133898 14 H 4.917691 4.218187 2.772813 2.142268 3.453274 15 O 5.377417 4.638416 3.726873 3.881488 4.797129 16 O 6.429052 6.020469 4.880632 4.166799 4.820165 17 S 5.500547 5.029856 4.051584 3.670016 4.351602 18 H 4.600174 3.452974 2.142600 2.772582 4.217919 19 H 4.879468 4.663680 3.487414 2.139084 2.706413 6 7 8 9 10 6 C 0.000000 7 H 4.874280 0.000000 8 H 2.184028 4.764556 0.000000 9 H 3.441550 2.439247 2.494410 0.000000 10 C 4.214375 1.080447 4.572029 2.637918 0.000000 11 C 3.674201 4.022990 5.302564 4.654805 2.942963 12 H 2.130157 5.609902 4.305717 5.012467 4.654338 13 H 1.088981 5.932281 2.457694 4.305389 5.300515 14 H 4.599785 3.728113 5.999862 4.920306 2.706165 15 O 5.439620 3.904212 6.233988 5.016847 3.438767 16 O 5.877093 5.768900 7.405137 6.742700 4.932193 17 S 5.184823 4.827237 6.413871 5.655706 4.109137 18 H 4.916169 1.799438 5.560294 3.718568 1.080683 19 H 4.047157 5.102714 5.937123 5.611891 4.022526 11 12 13 14 15 11 C 0.000000 12 H 2.639455 0.000000 13 H 4.572863 2.493612 0.000000 14 H 1.080271 3.719711 5.560187 0.000000 15 O 3.860038 5.267135 6.314411 3.695692 0.000000 16 O 3.504838 4.729314 6.578223 3.493566 2.620231 17 S 3.438222 4.544155 5.943636 3.498341 1.407095 18 H 2.705417 4.920900 5.998973 2.097279 3.228458 19 H 1.080275 2.444074 4.768892 1.797532 4.479974 16 17 18 19 16 O 0.000000 17 S 1.407694 0.000000 18 H 4.439073 3.840384 0.000000 19 H 3.448708 3.742147 3.725999 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5489569 0.5512460 0.5055926 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.19131 -1.12092 -1.08957 -1.01229 -0.98985 Alpha occ. eigenvalues -- -0.90255 -0.83560 -0.76689 -0.73916 -0.71935 Alpha occ. eigenvalues -- -0.62839 -0.60467 -0.59211 -0.56276 -0.54715 Alpha occ. eigenvalues -- -0.54387 -0.52774 -0.52336 -0.50565 -0.49248 Alpha occ. eigenvalues -- -0.48608 -0.44812 -0.44340 -0.44264 -0.42635 Alpha occ. eigenvalues -- -0.39981 -0.39784 -0.35525 -0.31870 Alpha virt. eigenvalues -- -0.02806 -0.01691 0.01392 0.03814 0.03923 Alpha virt. eigenvalues -- 0.09440 0.10841 0.14047 0.14330 0.15450 Alpha virt. eigenvalues -- 0.16784 0.18932 0.19696 0.19876 0.21170 Alpha virt. eigenvalues -- 0.21516 0.21827 0.21963 0.22288 0.22429 Alpha virt. eigenvalues -- 0.22798 0.22913 0.24062 0.30077 0.30884 Alpha virt. eigenvalues -- 0.31228 0.32335 0.35021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.155907 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.149555 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.968059 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.930851 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.188159 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.123492 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.842799 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851856 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849364 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.330034 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.389989 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847518 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.854835 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838008 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.570564 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.576610 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.854283 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840996 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 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.837121 Mulliken charges: 1 1 C -0.155907 2 C -0.149555 3 C 0.031941 4 C 0.069149 5 C -0.188159 6 C -0.123492 7 H 0.157201 8 H 0.148144 9 H 0.150636 10 C -0.330034 11 C -0.389989 12 H 0.152482 13 H 0.145165 14 H 0.161992 15 O -0.570564 16 O -0.576610 17 S 1.145717 18 H 0.159004 19 H 0.162879 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007763 2 C 0.001081 3 C 0.031941 4 C 0.069149 5 C -0.035677 6 C 0.021672 10 C -0.013829 11 C -0.065118 15 O -0.570564 16 O -0.576610 17 S 1.145717 APT charges: 1 1 C -0.155907 2 C -0.149555 3 C 0.031941 4 C 0.069149 5 C -0.188159 6 C -0.123492 7 H 0.157201 8 H 0.148144 9 H 0.150636 10 C -0.330034 11 C -0.389989 12 H 0.152482 13 H 0.145165 14 H 0.161992 15 O -0.570564 16 O -0.576610 17 S 1.145717 18 H 0.159004 19 H 0.162879 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.007763 2 C 0.001081 3 C 0.031941 4 C 0.069149 5 C -0.035677 6 C 0.021672 10 C -0.013829 11 C -0.065118 15 O -0.570564 16 O -0.576610 17 S 1.145717 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1794 Y= 0.1583 Z= -1.4929 Tot= 1.9092 N-N= 3.220167691008D+02 E-N=-5.727693401903D+02 KE=-3.406309053614D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 74.281 13.841 114.503 -39.663 -1.444 43.571 This type of calculation cannot be archived. One man practicing sportsmanship is far better than 50 preaching it. -- Knute K. Rockne Job cpu time: 0 days 3 hours 14 minutes 33.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 01 13:45:35 2017.