Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4792. 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 02-Nov-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo irc.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.49536 1.53251 0. C 0.65765 1.11665 0.57586 C 1.63868 2.06539 1.09773 C 1.3381 3.48737 0.96517 C 0.0931 3.86941 0.30794 C -0.78706 2.94374 -0.14174 H 3.11257 0.576 1.57725 H -1.23447 0.82325 -0.373 H 0.88614 0.05748 0.6873 C 2.85468 1.62723 1.55729 C 2.26622 4.43757 1.30275 H -0.10426 4.93694 0.20344 H -1.72399 3.22522 -0.61708 H 3.09072 4.26441 1.98471 S 4.20797 2.5035 -0.15254 O 5.47879 2.02053 0.28398 O 3.68339 3.85852 -0.10253 H 2.15665 5.47714 1.01664 H 3.47058 2.2029 2.24041 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.495356 1.532508 0.000000 2 6 0 0.657650 1.116653 0.575864 3 6 0 1.638683 2.065395 1.097734 4 6 0 1.338100 3.487374 0.965167 5 6 0 0.093101 3.869411 0.307942 6 6 0 -0.787055 2.943741 -0.141738 7 1 0 3.112572 0.576000 1.577253 8 1 0 -1.234465 0.823254 -0.372998 9 1 0 0.886136 0.057476 0.687296 10 6 0 2.854681 1.627234 1.557294 11 6 0 2.266218 4.437574 1.302754 12 1 0 -0.104260 4.936941 0.203439 13 1 0 -1.723990 3.225221 -0.617080 14 1 0 3.090722 4.264410 1.984708 15 16 0 4.207969 2.503500 -0.152539 16 8 0 5.478789 2.020535 0.283978 17 8 0 3.683393 3.858524 -0.102528 18 1 0 2.156654 5.477145 1.016639 19 1 0 3.470579 2.202900 2.240408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354244 0.000000 3 C 2.458274 1.461125 0.000000 4 C 2.848615 2.496976 1.459434 0.000000 5 C 2.429450 2.822795 2.503411 1.458739 0.000000 6 C 1.448018 2.437289 2.862165 2.457043 1.354161 7 H 4.052133 2.705869 2.149555 3.464029 4.644880 8 H 1.090161 2.136942 3.458460 3.937805 3.391929 9 H 2.134623 1.089256 2.183237 3.470689 3.911990 10 C 3.695522 2.459846 1.371799 2.471994 3.770220 11 C 4.214602 3.760901 2.462330 1.370492 2.456603 12 H 3.432857 3.913286 3.476117 2.182172 1.090639 13 H 2.180735 3.397261 3.948842 3.456678 2.138333 14 H 4.925679 4.220551 2.780433 2.171390 3.457354 15 S 4.804931 3.880552 2.890735 3.233175 4.360034 16 O 6.000768 4.913815 3.925637 4.445328 5.694256 17 O 4.783598 4.139226 2.972672 2.603483 3.613696 18 H 4.860748 4.631974 3.451798 2.152178 2.710223 19 H 4.604074 3.444301 2.163436 2.797066 4.233089 6 7 8 9 10 6 C 0.000000 7 H 4.875266 0.000000 8 H 2.179477 4.770885 0.000000 9 H 3.437643 2.453142 2.491503 0.000000 10 C 4.228728 1.082589 4.592769 2.663871 0.000000 11 C 3.693314 3.962754 5.303417 4.633430 2.882549 12 H 2.134995 5.590454 4.304888 5.002417 4.641381 13 H 1.087671 5.935133 2.463464 4.306827 5.314668 14 H 4.615527 3.710912 6.008958 4.923593 2.681995 15 S 5.014399 2.811998 5.700168 4.209861 2.350055 16 O 6.347783 3.059122 6.850758 5.010861 2.943121 17 O 4.563252 3.731282 5.785443 4.785022 2.901797 18 H 4.052826 5.024867 5.923637 5.576333 3.949856 19 H 4.934664 1.792972 5.556146 3.700587 1.085065 11 12 13 14 15 11 C 0.000000 12 H 2.660268 0.000000 13 H 4.591004 2.495348 0.000000 14 H 1.083907 3.719291 5.570518 0.000000 15 S 3.103050 4.964240 5.993731 2.986113 0.000000 16 O 4.147360 6.299393 7.358206 3.691927 1.427861 17 O 2.078100 3.950052 5.468604 2.207387 1.453881 18 H 1.083778 2.462691 4.774892 1.811178 3.797030 19 H 2.706187 4.940010 6.016139 2.111752 2.521963 16 17 18 19 16 O 0.000000 17 O 2.598276 0.000000 18 H 4.849900 2.490663 0.000000 19 H 2.809588 2.876757 3.734259 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0110446 0.6907002 0.5918368 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3013160749 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372781520275E-02 A.U. after 21 cycles NFock= 20 Conv=0.70D-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=8.78D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.20D-04 Max=5.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.85D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=9.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.29D-06 Max=2.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.52D-07 Max=5.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.48D-07 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.15D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.25D-09 Max=4.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16877 -1.10165 -1.08061 -1.01843 -0.99242 Alpha occ. eigenvalues -- -0.90567 -0.84887 -0.77588 -0.74765 -0.71679 Alpha occ. eigenvalues -- -0.63684 -0.61352 -0.59375 -0.56136 -0.54489 Alpha occ. eigenvalues -- -0.54018 -0.53151 -0.51864 -0.51310 -0.49681 Alpha occ. eigenvalues -- -0.48167 -0.45778 -0.44366 -0.43620 -0.42763 Alpha occ. eigenvalues -- -0.40141 -0.38042 -0.34390 -0.31285 Alpha virt. eigenvalues -- -0.03881 -0.01314 0.02282 0.03064 0.04071 Alpha virt. eigenvalues -- 0.08867 0.10091 0.13865 0.14012 0.15606 Alpha virt. eigenvalues -- 0.16550 0.17961 0.18553 0.18988 0.20317 Alpha virt. eigenvalues -- 0.20572 0.20986 0.21091 0.21238 0.21971 Alpha virt. eigenvalues -- 0.22124 0.22269 0.23446 0.27921 0.28862 Alpha virt. eigenvalues -- 0.29451 0.29986 0.33107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055192 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259704 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795645 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142279 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069893 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221057 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.823337 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858723 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839425 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543243 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089547 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856667 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 0.845523 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852384 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801938 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.633044 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.638716 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852227 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 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.821455 Mulliken charges: 1 1 C -0.055192 2 C -0.259704 3 C 0.204355 4 C -0.142279 5 C -0.069893 6 C -0.221057 7 H 0.176663 8 H 0.141277 9 H 0.160575 10 C -0.543243 11 C -0.089547 12 H 0.143333 13 H 0.154477 14 H 0.147616 15 S 1.198062 16 O -0.633044 17 O -0.638716 18 H 0.147773 19 H 0.178545 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086085 2 C -0.099129 3 C 0.204355 4 C -0.142279 5 C 0.073440 6 C -0.066580 10 C -0.188035 11 C 0.205842 15 S 1.198062 16 O -0.633044 17 O -0.638716 APT charges: 1 1 C -0.055192 2 C -0.259704 3 C 0.204355 4 C -0.142279 5 C -0.069893 6 C -0.221057 7 H 0.176663 8 H 0.141277 9 H 0.160575 10 C -0.543243 11 C -0.089547 12 H 0.143333 13 H 0.154477 14 H 0.147616 15 S 1.198062 16 O -0.633044 17 O -0.638716 18 H 0.147773 19 H 0.178545 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.086085 2 C -0.099129 3 C 0.204355 4 C -0.142279 5 C 0.073440 6 C -0.066580 10 C -0.188035 11 C 0.205842 15 S 1.198062 16 O -0.633044 17 O -0.638716 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8178 Y= 0.5574 Z= -0.3827 Tot= 2.8978 N-N= 3.373013160749D+02 E-N=-6.031200134323D+02 KE=-3.430439542313D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.199 -14.942 106.589 18.862 -1.835 37.912 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011960 -0.000015827 0.000003801 2 6 -0.000020212 -0.000006732 -0.000014755 3 6 0.000079256 -0.000027477 0.000011852 4 6 0.000030391 0.000053734 0.000021586 5 6 -0.000014320 -0.000004806 -0.000011529 6 6 0.000003061 0.000018182 0.000004853 7 1 0.000003833 0.000009251 -0.000009553 8 1 -0.000000313 0.000000612 0.000000437 9 1 -0.000000108 0.000000208 0.000000981 10 6 -0.000057415 0.000015019 0.000018862 11 6 -0.000072367 -0.000018512 0.000028838 12 1 0.000001575 0.000000288 -0.000001898 13 1 0.000000549 -0.000000497 -0.000000647 14 1 0.000003736 -0.000001521 -0.000007609 15 16 0.000000941 0.000044197 0.000007509 16 8 -0.000024991 0.000005701 -0.000011091 17 8 0.000050942 -0.000066074 -0.000030905 18 1 0.000003452 -0.000003496 -0.000001224 19 1 0.000000030 -0.000002249 -0.000009510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079256 RMS 0.000024655 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 -2.766159 -1.139579 -0.433849 2 6 0 -1.614432 -1.555140 0.141473 3 6 0 -0.632310 -0.606742 0.667676 4 6 0 -0.934341 0.819685 0.535340 5 6 0 -2.180858 1.198973 -0.125850 6 6 0 -3.058565 0.273404 -0.575884 7 1 0 0.833820 -2.097966 1.157833 8 1 0 -3.505784 -1.847848 -0.807540 9 1 0 -1.385257 -2.614289 0.252636 10 6 0 0.572952 -1.047646 1.138384 11 6 0 -0.021284 1.772227 0.885142 12 1 0 -2.378102 2.266553 -0.230717 13 1 0 -3.995389 0.553042 -1.052705 14 1 0 0.820789 1.595635 1.544246 15 16 0 1.942959 -0.165468 -0.591751 16 8 0 3.208680 -0.653150 -0.150201 17 8 0 1.424666 1.184747 -0.548235 18 1 0 -0.135126 2.813568 0.608626 19 1 0 1.201444 -0.464959 1.803758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352834 0.000000 3 C 2.459793 1.463185 0.000000 4 C 2.851946 2.501489 1.464045 0.000000 5 C 2.430281 2.824435 2.507646 1.461108 0.000000 6 C 1.449895 2.437969 2.864928 2.458774 1.352619 7 H 4.051148 2.705843 2.147915 3.467935 4.648218 8 H 1.090108 2.136238 3.460268 3.940987 3.391644 9 H 2.133758 1.089347 2.183903 3.474971 3.913719 10 C 3.691887 2.456834 1.366974 2.474372 3.772142 11 C 4.213394 3.763314 2.465793 1.365053 2.452444 12 H 3.434179 3.914978 3.480047 2.182824 1.090702 13 H 2.181503 3.396976 3.951596 3.458757 2.137477 14 H 4.925490 4.222020 2.780349 2.168057 3.457809 15 S 4.811405 3.888938 2.900499 3.243412 4.368596 16 O 6.001314 4.915391 3.927376 4.450150 5.698953 17 O 4.793599 4.149554 2.986474 2.621511 3.630209 18 H 4.861734 4.635966 3.456762 2.149346 2.707654 19 H 4.604766 3.446860 2.161814 2.796564 4.234622 6 7 8 9 10 6 C 0.000000 7 H 4.876457 0.000000 8 H 2.180224 4.770472 0.000000 9 H 3.438775 2.451586 2.491594 0.000000 10 C 4.227506 1.082406 4.589448 2.659606 0.000000 11 C 3.688651 3.972902 5.302061 4.637026 2.892910 12 H 2.134201 5.594063 4.304961 5.004198 4.644036 13 H 1.087747 5.935956 2.462538 4.306819 5.313456 14 H 4.614395 3.713782 6.008969 4.925277 2.685718 15 S 5.020768 2.832981 5.706642 4.217432 2.376662 16 O 6.349651 3.072200 6.851527 5.011248 2.960260 17 O 4.575005 3.746461 5.794239 4.792675 2.924667 18 H 4.049938 5.036234 5.924159 5.581325 3.961185 19 H 4.935135 1.794179 5.557810 3.703596 1.085011 11 12 13 14 15 11 C 0.000000 12 H 2.654070 0.000000 13 H 4.586411 2.495476 0.000000 14 H 1.083831 3.719345 5.570164 0.000000 15 S 3.129557 4.971584 5.999393 2.987179 0.000000 16 O 4.169778 6.304227 7.359893 3.691912 1.426481 17 O 2.119074 3.966379 5.480012 2.216298 1.446929 18 H 1.083426 2.456555 4.771962 1.809010 3.825442 19 H 2.709966 4.940991 6.016874 2.111467 2.525471 16 17 18 19 16 O 0.000000 17 O 2.592104 0.000000 18 H 4.875960 2.534628 0.000000 19 H 2.807556 2.881532 3.736776 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9970951 0.6880389 0.5904148 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9478217278 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo irc.chk" B after Tr= -4.291805 -5.047271 -0.818871 Rot= 1.000000 -0.000041 0.000021 -0.000029 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.387802729722E-02 A.U. after 15 cycles NFock= 14 Conv=0.59D-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=8.33D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.89D-04 Max=4.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=6.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.93D-06 Max=9.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.04D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.73D-07 Max=5.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.24D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.71D-08 Max=2.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.77D-09 Max=3.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065938 -0.000006377 -0.000119939 2 6 0.000035098 -0.000059636 -0.000029971 3 6 -0.000308115 0.000046264 0.000146653 4 6 -0.000453159 -0.000019736 0.000229705 5 6 -0.000138503 0.000075941 0.000049052 6 6 -0.000087013 -0.000111606 -0.000120185 7 1 -0.000083991 -0.000023896 0.000146368 8 1 0.000001318 -0.000000682 -0.000015215 9 1 -0.000000684 -0.000006965 -0.000015430 10 6 -0.000620099 -0.000308703 0.001389966 11 6 -0.000983196 0.000602187 0.001423333 12 1 -0.000020930 0.000002569 -0.000013499 13 1 0.000001790 -0.000012528 -0.000025417 14 1 -0.000160140 0.000087870 -0.000078870 15 16 0.001731206 0.000062432 -0.001550468 16 8 0.000135287 -0.000411868 -0.000125387 17 8 0.001300272 0.000103186 -0.001525553 18 1 -0.000202351 0.000045632 0.000263334 19 1 -0.000080851 -0.000064085 -0.000028479 ------------------------------------------------------------------- Cartesian Forces: Max 0.001731206 RMS 0.000530839 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 = 0.000003325 at pt 18 Maximum DWI gradient std dev = 0.070565331 at pt 20 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 = 0.26909 NET REACTION COORDINATE UP TO THIS POINT = 0.26909 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.765987 -1.140686 -0.434897 2 6 0 -1.615227 -1.555859 0.140351 3 6 0 -0.632984 -0.607544 0.670677 4 6 0 -0.936567 0.822297 0.538839 5 6 0 -2.183902 1.199262 -0.125969 6 6 0 -3.059170 0.273470 -0.577101 7 1 0 0.824823 -2.100663 1.174108 8 1 0 -3.505588 -1.848355 -0.809623 9 1 0 -1.385196 -2.614968 0.250798 10 6 0 0.562739 -1.050863 1.153111 11 6 0 -0.036591 1.777374 0.900462 12 1 0 -2.381232 2.266805 -0.231526 13 1 0 -3.995498 0.551569 -1.055945 14 1 0 0.819681 1.598754 1.539600 15 16 0 1.949718 -0.163911 -0.598264 16 8 0 3.210048 -0.656875 -0.151255 17 8 0 1.436579 1.183173 -0.560897 18 1 0 -0.157670 2.820856 0.636348 19 1 0 1.201143 -0.462560 1.803212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351860 0.000000 3 C 2.460942 1.464701 0.000000 4 C 2.854512 2.504994 1.467647 0.000000 5 C 2.430970 2.825776 2.510884 1.462846 0.000000 6 C 1.451211 2.438473 2.866969 2.460076 1.351557 7 H 4.050231 2.705423 2.146637 3.471276 4.651036 8 H 1.090057 2.135759 3.461611 3.943425 3.391490 9 H 2.133136 1.089416 2.184462 3.478366 3.915130 10 C 3.689207 2.454432 1.363461 2.476686 3.774009 11 C 4.212820 3.765674 2.469072 1.361212 2.449228 12 H 3.435170 3.916352 3.483134 2.183375 1.090747 13 H 2.182000 3.396773 3.953640 3.460303 2.136877 14 H 4.925462 4.223536 2.780829 2.165367 3.457632 15 S 4.818574 3.897680 2.911593 3.255188 4.378141 16 O 6.002293 4.916960 3.930255 4.456298 5.704435 17 O 4.803931 4.160236 3.001088 2.640354 3.646547 18 H 4.862581 4.639625 3.461362 2.147191 2.704868 19 H 4.605117 3.448528 2.160481 2.796301 4.235790 6 7 8 9 10 6 C 0.000000 7 H 4.877360 0.000000 8 H 2.180710 4.769833 0.000000 9 H 3.439575 2.449735 2.491636 0.000000 10 C 4.226785 1.082225 4.586894 2.656133 0.000000 11 C 3.685227 3.981970 5.301343 4.640417 2.902060 12 H 2.133637 5.597265 4.304987 5.005641 4.646623 13 H 1.087816 5.936580 2.461772 4.306764 5.312743 14 H 4.613272 3.717432 6.009106 4.927266 2.689956 15 S 5.027993 2.856169 5.713352 4.224955 2.403687 16 O 6.352163 3.087136 6.852214 5.011192 2.977389 17 O 4.586892 3.764049 5.803192 4.800744 2.948277 18 H 4.047263 5.047359 5.924603 5.586023 3.971932 19 H 4.935371 1.794650 5.558835 3.705672 1.084570 11 12 13 14 15 11 C 0.000000 12 H 2.649203 0.000000 13 H 4.582911 2.495508 0.000000 14 H 1.083330 3.718739 5.569506 0.000000 15 S 3.155977 4.979961 6.005580 2.992396 0.000000 16 O 4.191938 6.310053 7.361977 3.696040 1.425224 17 O 2.158442 3.982264 5.491034 2.228308 1.441993 18 H 1.083177 2.450389 4.768905 1.806823 3.856707 19 H 2.713715 4.941963 6.017335 2.112823 2.533110 16 17 18 19 16 O 0.000000 17 O 2.588200 0.000000 18 H 4.904738 2.580122 0.000000 19 H 2.809520 2.890135 3.740156 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9826869 0.6851642 0.5888789 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5676802072 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo irc.chk" B after Tr= -0.000377 0.000092 0.000332 Rot= 1.000000 -0.000050 0.000035 -0.000034 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.423823136811E-02 A.U. after 15 cycles NFock= 14 Conv=0.50D-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=1.36D-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=8.73D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=4.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.34D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.49D-06 Max=8.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.82D-06 Max=1.97D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.04D-07 Max=4.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.02D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.31D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.36D-09 Max=3.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043004 -0.000074010 -0.000188241 2 6 -0.000020295 -0.000080099 -0.000086763 3 6 -0.000355892 0.000028307 0.000338651 4 6 -0.000539363 0.000120155 0.000425300 5 6 -0.000334397 0.000067539 0.000063107 6 6 -0.000120045 -0.000101824 -0.000190323 7 1 -0.000126070 -0.000038366 0.000226104 8 1 0.000004355 -0.000005258 -0.000028238 9 1 0.000000936 -0.000007758 -0.000023496 10 6 -0.001167605 -0.000418463 0.002070916 11 6 -0.001757809 0.000808447 0.002098742 12 1 -0.000038846 0.000001797 -0.000009491 13 1 0.000001185 -0.000018675 -0.000039337 14 1 -0.000132065 0.000088212 -0.000062785 15 16 0.002659075 0.000333072 -0.002457194 16 8 0.000260819 -0.000722325 -0.000192222 17 8 0.002062457 -0.000001549 -0.002316165 18 1 -0.000287656 0.000048691 0.000371900 19 1 -0.000065780 -0.000027892 -0.000000466 ------------------------------------------------------------------- Cartesian Forces: Max 0.002659075 RMS 0.000824385 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 = 0.000002054 at pt 14 Maximum DWI gradient std dev = 0.038036441 at pt 12 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 = 0.26909 NET REACTION COORDINATE UP TO THIS POINT = 0.53818 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.765867 -1.141743 -0.436200 2 6 0 -1.616020 -1.556436 0.139371 3 6 0 -0.634177 -0.608056 0.673813 4 6 0 -0.939267 0.824618 0.542465 5 6 0 -2.187139 1.199455 -0.125739 6 6 0 -3.059912 0.273322 -0.578442 7 1 0 0.814950 -2.103108 1.191830 8 1 0 -3.505094 -1.849012 -0.812278 9 1 0 -1.385012 -2.615487 0.248910 10 6 0 0.552640 -1.053591 1.167968 11 6 0 -0.051296 1.782201 0.915472 12 1 0 -2.384750 2.266923 -0.231899 13 1 0 -3.995588 0.550028 -1.059504 14 1 0 0.817389 1.602265 1.536546 15 16 0 1.956863 -0.162426 -0.605041 16 8 0 3.211611 -0.661070 -0.152312 17 8 0 1.448244 1.182179 -0.573459 18 1 0 -0.180695 2.827747 0.664680 19 1 0 1.199738 -0.460292 1.804113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351073 0.000000 3 C 2.461921 1.465971 0.000000 4 C 2.856716 2.507967 1.470675 0.000000 5 C 2.431567 2.826905 2.513577 1.464303 0.000000 6 C 1.452276 2.438871 2.868651 2.461198 1.350702 7 H 4.049315 2.704836 2.145575 3.474267 4.653541 8 H 1.090009 2.135377 3.462745 3.945515 3.391385 9 H 2.132617 1.089473 2.184966 3.481262 3.916318 10 C 3.686951 2.452336 1.360597 2.478852 3.775749 11 C 4.212525 3.767917 2.472141 1.358158 2.446536 12 H 3.435985 3.917506 3.485731 2.183874 1.090783 13 H 2.182387 3.396591 3.955329 3.461618 2.136389 14 H 4.925549 4.225041 2.781523 2.163047 3.457259 15 S 4.826152 3.906777 2.923617 3.267811 4.388302 16 O 6.003489 4.918616 3.933876 4.463157 5.710408 17 O 4.814373 4.171074 3.016141 2.659576 3.662890 18 H 4.863322 4.642970 3.465612 2.145435 2.702205 19 H 4.605367 3.449840 2.159319 2.796085 4.236747 6 7 8 9 10 6 C 0.000000 7 H 4.878097 0.000000 8 H 2.181093 4.769045 0.000000 9 H 3.440205 2.447746 2.491656 0.000000 10 C 4.226248 1.082064 4.584678 2.653051 0.000000 11 C 3.682427 3.990287 5.300901 4.643572 2.910363 12 H 2.133162 5.600201 4.304989 5.006853 4.649053 13 H 1.087877 5.937079 2.461117 4.306685 5.312212 14 H 4.612237 3.721375 6.009339 4.929301 2.694349 15 S 5.035733 2.880791 5.720182 4.232595 2.430962 16 O 6.355051 3.103254 6.852802 5.010955 2.994552 17 O 4.598860 3.782912 5.812118 4.808939 2.972094 18 H 4.044790 5.057917 5.924956 5.590352 3.981942 19 H 4.935522 1.794937 5.559630 3.707352 1.084168 11 12 13 14 15 11 C 0.000000 12 H 2.645075 0.000000 13 H 4.579980 2.495487 0.000000 14 H 1.082924 3.717911 5.568790 0.000000 15 S 3.182175 4.989045 6.012137 2.999822 0.000000 16 O 4.213823 6.316544 7.364338 3.702327 1.424079 17 O 2.196717 3.998147 5.501923 2.242002 1.437934 18 H 1.082962 2.444634 4.765943 1.805029 3.888763 19 H 2.717268 4.942833 6.017679 2.114693 2.542830 16 17 18 19 16 O 0.000000 17 O 2.585420 0.000000 18 H 4.934274 2.625705 0.000000 19 H 2.813458 2.900400 3.743675 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9682662 0.6821653 0.5872817 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1777664271 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo irc.chk" B after Tr= -0.000415 0.000092 0.000382 Rot= 1.000000 -0.000053 0.000043 -0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.471671528811E-02 A.U. after 15 cycles NFock= 14 Conv=0.41D-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=9.27D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=3.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.56D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.06D-06 Max=8.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=4.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.40D-08 Max=8.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.91D-08 Max=1.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.94D-09 Max=2.94D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029697 -0.000113410 -0.000255106 2 6 -0.000057516 -0.000074776 -0.000108471 3 6 -0.000396273 0.000034910 0.000457572 4 6 -0.000628793 0.000193460 0.000559078 5 6 -0.000473591 0.000047714 0.000109988 6 6 -0.000154344 -0.000114067 -0.000239634 7 1 -0.000152369 -0.000034515 0.000273423 8 1 0.000009265 -0.000009001 -0.000040789 9 1 0.000003354 -0.000006105 -0.000027432 10 6 -0.001459409 -0.000389494 0.002446919 11 6 -0.002123054 0.000857489 0.002427114 12 1 -0.000051536 0.000000145 -0.000003873 13 1 0.000001369 -0.000022941 -0.000050752 14 1 -0.000128625 0.000088824 -0.000041293 15 16 0.003265419 0.000467411 -0.002995634 16 8 0.000339712 -0.000968538 -0.000237529 17 8 0.002438483 0.000010781 -0.002725424 18 1 -0.000330171 0.000044079 0.000428651 19 1 -0.000072223 -0.000011968 0.000023191 ------------------------------------------------------------------- Cartesian Forces: Max 0.003265419 RMS 0.000988723 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 = 0.000001365 at pt 14 Maximum DWI gradient std dev = 0.021541335 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 0.80730 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.765753 -1.142783 -0.437775 2 6 0 -1.616789 -1.556869 0.138494 3 6 0 -0.635802 -0.608284 0.677084 4 6 0 -0.942449 0.826717 0.546274 5 6 0 -2.190628 1.199546 -0.125153 6 6 0 -3.060798 0.272972 -0.579902 7 1 0 0.804570 -2.105050 1.210570 8 1 0 -3.504266 -1.849839 -0.815520 9 1 0 -1.384665 -2.615831 0.246999 10 6 0 0.542678 -1.055677 1.182886 11 6 0 -0.065458 1.786642 0.930190 12 1 0 -2.388708 2.266908 -0.231794 13 1 0 -3.995672 0.548387 -1.063381 14 1 0 0.813983 1.605926 1.535069 15 16 0 1.964360 -0.160973 -0.612012 16 8 0 3.213292 -0.665802 -0.153419 17 8 0 1.459712 1.181656 -0.585929 18 1 0 -0.203717 2.834074 0.693162 19 1 0 1.197275 -0.457914 1.806374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350434 0.000000 3 C 2.462781 1.467047 0.000000 4 C 2.858622 2.510478 1.473219 0.000000 5 C 2.432079 2.827831 2.515814 1.465525 0.000000 6 C 1.453139 2.439175 2.870058 2.462176 1.350013 7 H 4.048482 2.704224 2.144665 3.476870 4.655719 8 H 1.089963 2.135074 3.463727 3.947321 3.391313 9 H 2.132180 1.089521 2.185410 3.483714 3.917293 10 C 3.685085 2.450560 1.358238 2.480783 3.777295 11 C 4.212416 3.769944 2.474879 1.355714 2.444335 12 H 3.436653 3.918449 3.487903 2.184308 1.090811 13 H 2.182691 3.396424 3.956745 3.462749 2.135993 14 H 4.925650 4.226387 2.782219 2.161004 3.456757 15 S 4.834075 3.916173 2.936444 3.281266 4.399088 16 O 6.004777 4.920254 3.938092 4.470724 5.716876 17 O 4.824885 4.182005 3.031545 2.679225 3.679349 18 H 4.863995 4.645946 3.469407 2.144011 2.699840 19 H 4.605523 3.450866 2.158258 2.795809 4.237434 6 7 8 9 10 6 C 0.000000 7 H 4.878714 0.000000 8 H 2.181400 4.768253 0.000000 9 H 3.440694 2.445836 2.491666 0.000000 10 C 4.225846 1.081914 4.582802 2.650400 0.000000 11 C 3.680168 3.997603 5.300650 4.646378 2.917612 12 H 2.132760 5.602807 4.304975 5.007842 4.651227 13 H 1.087931 5.937500 2.460570 4.306592 5.311813 14 H 4.611269 3.725148 6.009563 4.931168 2.698475 15 S 5.043963 2.906261 5.727090 4.240307 2.458319 16 O 6.358254 3.119911 6.853168 5.010405 3.011626 17 O 4.610939 3.802506 5.820975 4.817173 2.995883 18 H 4.042630 5.067475 5.925267 5.594209 3.990877 19 H 4.935554 1.795065 5.560239 3.708729 1.083768 11 12 13 14 15 11 C 0.000000 12 H 2.641657 0.000000 13 H 4.577574 2.495433 0.000000 14 H 1.082569 3.716979 5.568044 0.000000 15 S 3.208077 4.998838 6.019046 3.009196 0.000000 16 O 4.235433 6.323712 7.366916 3.710583 1.423021 17 O 2.234003 4.014165 5.512731 2.257345 1.434574 18 H 1.082780 2.439551 4.763270 1.803571 3.921014 19 H 2.720335 4.943486 6.017876 2.116590 2.554444 16 17 18 19 16 O 0.000000 17 O 2.583642 0.000000 18 H 4.964049 2.670872 0.000000 19 H 2.819279 2.912074 3.746892 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9539600 0.6790592 0.5856387 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.7823482355 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo irc.chk" B after Tr= -0.000442 0.000092 0.000422 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.525328580710E-02 A.U. after 15 cycles NFock= 14 Conv=0.36D-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=9.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.92D-05 Max=6.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=2.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.66D-06 Max=7.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.50D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.54D-07 Max=3.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.93D-08 Max=7.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.52D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.47D-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 -0.000015626 -0.000135324 -0.000315071 2 6 -0.000076757 -0.000056633 -0.000109132 3 6 -0.000441909 0.000058122 0.000536122 4 6 -0.000704915 0.000222071 0.000644306 5 6 -0.000572615 0.000024885 0.000167448 6 6 -0.000182632 -0.000132906 -0.000271862 7 1 -0.000165721 -0.000025481 0.000297989 8 1 0.000015139 -0.000012228 -0.000052073 9 1 0.000006085 -0.000003517 -0.000028708 10 6 -0.001585928 -0.000297943 0.002595262 11 6 -0.002244742 0.000823511 0.002524304 12 1 -0.000061648 -0.000001810 0.000004241 13 1 0.000001305 -0.000025725 -0.000057986 14 1 -0.000127669 0.000085424 -0.000014593 15 16 0.003614694 0.000539097 -0.003267888 16 8 0.000383428 -0.001152980 -0.000266855 17 8 0.002580567 0.000056158 -0.002877372 18 1 -0.000341618 0.000033461 0.000445608 19 1 -0.000079437 0.000001820 0.000046260 ------------------------------------------------------------------- Cartesian Forces: Max 0.003614694 RMS 0.001063746 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 = 0.000000917 at pt 33 Maximum DWI gradient std dev = 0.014955063 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 1.07644 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.765604 -1.143824 -0.439645 2 6 0 -1.617537 -1.557168 0.137722 3 6 0 -0.637837 -0.608249 0.680541 4 6 0 -0.946105 0.828644 0.550294 5 6 0 -2.194406 1.199544 -0.124208 6 6 0 -3.061827 0.272439 -0.581472 7 1 0 0.793895 -2.106399 1.230005 8 1 0 -3.503061 -1.850837 -0.819398 9 1 0 -1.384156 -2.616009 0.245111 10 6 0 0.532847 -1.057089 1.197783 11 6 0 -0.079136 1.790682 0.944592 12 1 0 -2.393168 2.266771 -0.231127 13 1 0 -3.995781 0.546630 -1.067524 14 1 0 0.809570 1.609579 1.535094 15 16 0 1.972188 -0.159520 -0.619143 16 8 0 3.215048 -0.671064 -0.154590 17 8 0 1.471043 1.181502 -0.598279 18 1 0 -0.226359 2.839747 0.721314 19 1 0 1.193881 -0.455273 1.809802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349912 0.000000 3 C 2.463544 1.467962 0.000000 4 C 2.860277 2.512595 1.475349 0.000000 5 C 2.432517 2.828576 2.517666 1.466552 0.000000 6 C 1.453845 2.439400 2.871239 2.463034 1.349456 7 H 4.047754 2.703654 2.143880 3.479092 4.657584 8 H 1.089919 2.134835 3.464585 3.948885 3.391267 9 H 2.131811 1.089561 2.185793 3.485779 3.918079 10 C 3.683540 2.449073 1.356281 2.482444 3.778619 11 C 4.212428 3.771713 2.477244 1.353745 2.442569 12 H 3.437201 3.919204 3.489708 2.184678 1.090831 13 H 2.182934 3.396266 3.957937 3.463725 2.135672 14 H 4.925717 4.227503 2.782806 2.159186 3.456194 15 S 4.842288 3.925862 2.950046 3.295526 4.410501 16 O 6.006077 4.921840 3.942856 4.478971 5.723835 17 O 4.835440 4.193011 3.047288 2.699321 3.696023 18 H 4.864609 4.648528 3.472701 2.142853 2.697847 19 H 4.605609 3.451680 2.157272 2.795415 4.237841 6 7 8 9 10 6 C 0.000000 7 H 4.879233 0.000000 8 H 2.181651 4.767514 0.000000 9 H 3.441068 2.444100 2.491670 0.000000 10 C 4.225526 1.081774 4.581223 2.648153 0.000000 11 C 3.678366 4.003858 5.300527 4.648793 2.923770 12 H 2.132418 5.605077 4.304954 5.008637 4.653106 13 H 1.087979 5.937861 2.460119 4.306492 5.311497 14 H 4.610369 3.728514 6.009733 4.932756 2.702124 15 S 5.052654 2.932244 5.734022 4.248096 2.485670 16 O 6.361728 3.136761 6.853234 5.009516 3.028553 17 O 4.623158 3.822491 5.829724 4.825407 3.019494 18 H 4.040816 5.075829 5.925550 5.597547 3.998593 19 H 4.935464 1.795096 5.560715 3.709894 1.083382 11 12 13 14 15 11 C 0.000000 12 H 2.638886 0.000000 13 H 4.575630 2.495359 0.000000 14 H 1.082261 3.716041 5.567304 0.000000 15 S 3.233649 5.009369 6.026305 3.020287 0.000000 16 O 4.256764 6.331573 7.369687 3.720576 1.422036 17 O 2.270376 4.030476 5.523533 2.274220 1.431755 18 H 1.082620 2.435262 4.760974 1.802415 3.952979 19 H 2.722770 4.943868 6.017924 2.118201 2.567685 16 17 18 19 16 O 0.000000 17 O 2.582714 0.000000 18 H 4.993624 2.715194 0.000000 19 H 2.826751 2.924843 3.749539 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9398486 0.6758590 0.5839568 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.3842754505 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo irc.chk" B after Tr= -0.000461 0.000092 0.000452 Rot= 1.000000 -0.000055 0.000055 -0.000040 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.580867086040E-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=1.54D-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=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=3.03D-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=2.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.31D-06 Max=6.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.39D-07 Max=3.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.54D-08 Max=6.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.22D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.91D-09 Max=2.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001873 -0.000147029 -0.000366335 2 6 -0.000085029 -0.000035052 -0.000097681 3 6 -0.000483413 0.000085631 0.000588415 4 6 -0.000763645 0.000227054 0.000695712 5 6 -0.000642389 0.000003586 0.000224152 6 6 -0.000203765 -0.000151086 -0.000289363 7 1 -0.000168328 -0.000013961 0.000304048 8 1 0.000021349 -0.000014722 -0.000061815 9 1 0.000008606 -0.000000777 -0.000027923 10 6 -0.001605366 -0.000180053 0.002591050 11 6 -0.002222512 0.000746205 0.002477491 12 1 -0.000069727 -0.000003628 0.000013452 13 1 0.000000867 -0.000027495 -0.000061556 14 1 -0.000126668 0.000078658 0.000011694 15 16 0.003773476 0.000573704 -0.003350496 16 8 0.000396755 -0.001280164 -0.000286309 17 8 0.002584901 0.000103618 -0.002863405 18 1 -0.000331552 0.000021787 0.000434080 19 1 -0.000085432 0.000013723 0.000064788 ------------------------------------------------------------------- Cartesian Forces: Max 0.003773476 RMS 0.001079969 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 = 0.000000603 at pt 67 Maximum DWI gradient std dev = 0.011696136 at pt 71 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 = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 1.34558 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.765382 -1.144880 -0.441825 2 6 0 -1.618268 -1.557347 0.137061 3 6 0 -0.640268 -0.607971 0.684230 4 6 0 -0.950231 0.830438 0.554548 5 6 0 -2.198506 1.199456 -0.122902 6 6 0 -3.062993 0.271739 -0.583139 7 1 0 0.783131 -2.107094 1.249813 8 1 0 -3.501435 -1.852005 -0.823962 9 1 0 -1.383490 -2.616030 0.243287 10 6 0 0.523150 -1.057821 1.212579 11 6 0 -0.092381 1.794332 0.958655 12 1 0 -2.398184 2.266526 -0.229832 13 1 0 -3.995941 0.544740 -1.071877 14 1 0 0.804242 1.613109 1.536531 15 16 0 1.980320 -0.158049 -0.626399 16 8 0 3.216841 -0.676844 -0.155840 17 8 0 1.482305 1.181642 -0.610483 18 1 0 -0.248329 2.844740 0.748722 19 1 0 1.189670 -0.452264 1.814225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349484 0.000000 3 C 2.464220 1.468739 0.000000 4 C 2.861715 2.514375 1.477130 0.000000 5 C 2.432894 2.829173 2.519198 1.467414 0.000000 6 C 1.454425 2.439564 2.872231 2.463786 1.349005 7 H 4.047152 2.703176 2.143202 3.480952 4.659160 8 H 1.089876 2.134644 3.465334 3.950244 3.391242 9 H 2.131498 1.089594 2.186118 3.487512 3.918709 10 C 3.682265 2.447844 1.354643 2.483823 3.779711 11 C 4.212511 3.773208 2.479223 1.352147 2.441189 12 H 3.437654 3.919807 3.491205 2.184988 1.090846 13 H 2.183130 3.396119 3.958939 3.464568 2.135411 14 H 4.925709 4.228341 2.783204 2.157555 3.455622 15 S 4.850730 3.935828 2.964398 3.310569 4.422546 16 O 6.007315 4.923348 3.948133 4.487877 5.731280 17 O 4.846028 4.204097 3.063383 2.719903 3.713007 18 H 4.865185 4.650724 3.475484 2.141911 2.696271 19 H 4.605639 3.452333 2.156341 2.794868 4.237968 6 7 8 9 10 6 C 0.000000 7 H 4.879675 0.000000 8 H 2.181860 4.766878 0.000000 9 H 3.441354 2.442613 2.491676 0.000000 10 C 4.225252 1.081642 4.579903 2.646284 0.000000 11 C 3.676949 4.009041 5.300486 4.650807 2.928844 12 H 2.132129 5.607019 4.304933 5.009272 4.654678 13 H 1.088020 5.938181 2.459752 4.306393 5.311226 14 H 4.609532 3.731295 6.009809 4.933992 2.705148 15 S 5.061778 2.958412 5.740919 4.255965 2.512921 16 O 6.365431 3.153477 6.852928 5.008272 3.045273 17 O 4.635559 3.842568 5.838343 4.833634 3.042816 18 H 4.039371 5.082879 5.925829 5.600363 4.005037 19 H 4.935248 1.795075 5.561095 3.710914 1.083017 11 12 13 14 15 11 C 0.000000 12 H 2.636702 0.000000 13 H 4.574093 2.495279 0.000000 14 H 1.081996 3.715175 5.566594 0.000000 15 S 3.258876 5.020670 6.033909 3.032891 0.000000 16 O 4.277821 6.340143 7.372626 3.732109 1.421112 17 O 2.305909 4.047229 5.534411 2.292510 1.429352 18 H 1.082474 2.431825 4.759115 1.801517 3.984291 19 H 2.724490 4.943954 6.017821 2.119301 2.582311 16 17 18 19 16 O 0.000000 17 O 2.582496 0.000000 18 H 5.022668 2.758337 0.000000 19 H 2.835668 2.938450 3.751450 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9259846 0.6725770 0.5822404 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9856117437 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo irc.chk" B after Tr= -0.000473 0.000092 0.000472 Rot= 1.000000 -0.000055 0.000059 -0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.635798616906E-02 A.U. after 14 cycles NFock= 13 Conv=0.74D-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=8.61D-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=2.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.01D-06 Max=6.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.25D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.25D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=9.74D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.67D-09 Max=2.43D-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 0.000022551 -0.000152506 -0.000407736 2 6 -0.000086789 -0.000015004 -0.000079756 3 6 -0.000516663 0.000111045 0.000622374 4 6 -0.000804539 0.000220193 0.000722972 5 6 -0.000689847 -0.000014216 0.000274216 6 6 -0.000217718 -0.000165521 -0.000294833 7 1 -0.000162850 -0.000002142 0.000296206 8 1 0.000027449 -0.000016406 -0.000069843 9 1 0.000010677 0.000001689 -0.000025729 10 6 -0.001557697 -0.000059933 0.002488660 11 6 -0.002120027 0.000652418 0.002345331 12 1 -0.000076048 -0.000005168 0.000022642 13 1 0.000000123 -0.000028540 -0.000062206 14 1 -0.000124406 0.000069895 0.000034598 15 16 0.003793588 0.000582847 -0.003303250 16 8 0.000387199 -0.001357016 -0.000298938 17 8 0.002512601 0.000142546 -0.002746805 18 1 -0.000308478 0.000011971 0.000404162 19 1 -0.000089124 0.000023847 0.000077935 ------------------------------------------------------------------- Cartesian Forces: Max 0.003793588 RMS 0.001058589 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= -0.0000049584 Current lowest Hessian eigenvalue = 0.0000446373 Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000384 at pt 33 Maximum DWI gradient std dev = 0.009850326 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 1.61473 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.765052 -1.145963 -0.444329 2 6 0 -1.618984 -1.557423 0.136516 3 6 0 -0.643083 -0.607471 0.688187 4 6 0 -0.954823 0.832133 0.559055 5 6 0 -2.202952 1.199294 -0.121236 6 6 0 -3.064292 0.270882 -0.584889 7 1 0 0.772463 -2.107107 1.269686 8 1 0 -3.499353 -1.853335 -0.829251 9 1 0 -1.382674 -2.615912 0.241564 10 6 0 0.513601 -1.057884 1.227199 11 6 0 -0.105244 1.797623 0.972354 12 1 0 -2.403804 2.266183 -0.227863 13 1 0 -3.996176 0.542703 -1.076388 14 1 0 0.798087 1.616452 1.539273 15 16 0 1.988724 -0.156555 -0.633747 16 8 0 3.218638 -0.683120 -0.157180 17 8 0 1.493566 1.182024 -0.622513 18 1 0 -0.269428 2.849085 0.775054 19 1 0 1.184747 -0.448826 1.819485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349130 0.000000 3 C 2.464816 1.469398 0.000000 4 C 2.862965 2.515874 1.478620 0.000000 5 C 2.433223 2.829654 2.520468 1.468139 0.000000 6 C 1.454906 2.439680 2.873061 2.464441 1.348639 7 H 4.046684 2.702821 2.142620 3.482476 4.660477 8 H 1.089834 2.134493 3.465988 3.951425 3.391236 9 H 2.131236 1.089622 2.186390 3.488964 3.919218 10 C 3.681212 2.446844 1.353264 2.484924 3.780581 11 C 4.212632 3.774436 2.480827 1.350842 2.440148 12 H 3.438037 3.920290 3.492445 2.185243 1.090854 13 H 2.183291 3.395984 3.959780 3.465295 2.135199 14 H 4.925604 4.228881 2.783371 2.156079 3.455076 15 S 4.859341 3.946047 2.979471 3.326372 4.435216 16 O 6.008430 4.924759 3.953892 4.497418 5.739200 17 O 4.856655 4.215289 3.079854 2.741010 3.730392 18 H 4.865741 4.652563 3.477779 2.141148 2.695118 19 H 4.605623 3.452865 2.155450 2.794154 4.237830 6 7 8 9 10 6 C 0.000000 7 H 4.880058 0.000000 8 H 2.182037 4.766377 0.000000 9 H 3.441575 2.441420 2.491685 0.000000 10 C 4.224997 1.081519 4.578813 2.644766 0.000000 11 C 3.675855 4.013190 5.300496 4.652438 2.932889 12 H 2.131886 5.608653 4.304918 5.009782 4.655951 13 H 1.088056 5.938474 2.459453 4.306302 5.310977 14 H 4.608752 3.733393 6.009768 4.934842 2.707470 15 S 5.071298 2.984460 5.747719 4.263910 2.539981 16 O 6.369322 3.169773 6.852188 5.006671 3.061729 17 O 4.648190 3.862485 5.846827 4.841870 3.065772 18 H 4.038296 5.088618 5.926125 5.602688 4.010234 19 H 4.934909 1.795035 5.561406 3.711838 1.082678 11 12 13 14 15 11 C 0.000000 12 H 2.635043 0.000000 13 H 4.572912 2.495200 0.000000 14 H 1.081770 3.714435 5.565930 0.000000 15 S 3.283759 5.032763 6.041847 3.046832 0.000000 16 O 4.298619 6.349429 7.375712 3.745003 1.420238 17 O 2.340674 4.064560 5.545448 2.312084 1.427271 18 H 1.082338 2.429234 4.757718 1.800834 4.014703 19 H 2.725480 4.943744 6.017572 2.119763 2.598105 16 17 18 19 16 O 0.000000 17 O 2.582861 0.000000 18 H 5.050955 2.800077 0.000000 19 H 2.845841 2.952693 3.752556 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9123994 0.6692253 0.5804918 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5877925518 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.688616380336E-02 A.U. after 14 cycles NFock= 13 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=1.42D-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=8.83D-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=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.41D-05 Max=2.49D-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=9.30D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.14D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=7.02D-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=1.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044788 -0.000153981 -0.000438580 2 6 -0.000084832 0.000001520 -0.000059072 3 6 -0.000540034 0.000131549 0.000641918 4 6 -0.000828576 0.000207925 0.000732498 5 6 -0.000719541 -0.000028218 0.000315071 6 6 -0.000225151 -0.000175341 -0.000290952 7 1 -0.000151934 0.000008466 0.000278818 8 1 0.000033097 -0.000017285 -0.000075999 9 1 0.000012220 0.000003719 -0.000022692 10 6 -0.001469999 0.000048046 0.002327441 11 6 -0.001977548 0.000559122 0.002167052 12 1 -0.000080753 -0.000006446 0.000031022 13 1 -0.000000772 -0.000029032 -0.000060722 14 1 -0.000120677 0.000060593 0.000052722 15 16 0.003715293 0.000572212 -0.003171571 16 8 0.000362205 -0.001391403 -0.000306282 17 8 0.002401691 0.000171274 -0.002570995 18 1 -0.000279114 0.000005254 0.000364234 19 1 -0.000090363 0.000032026 0.000086091 ------------------------------------------------------------------- Cartesian Forces: Max 0.003715293 RMS 0.001014170 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 = 0.000000232 at pt 33 Maximum DWI gradient std dev = 0.008517224 at pt 71 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 = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 1.88388 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.764589 -1.147080 -0.447158 2 6 0 -1.619685 -1.557411 0.136095 3 6 0 -0.646269 -0.606770 0.692433 4 6 0 -0.959873 0.833757 0.563826 5 6 0 -2.207762 1.199065 -0.119215 6 6 0 -3.065718 0.269878 -0.586706 7 1 0 0.762046 -2.106444 1.289346 8 1 0 -3.496787 -1.854819 -0.835284 9 1 0 -1.381718 -2.615668 0.239973 10 6 0 0.504216 -1.057315 1.241571 11 6 0 -0.117775 1.800606 0.985663 12 1 0 -2.410061 2.265749 -0.225195 13 1 0 -3.996501 0.540510 -1.081010 14 1 0 0.791191 1.619589 1.543185 15 16 0 1.997365 -0.155044 -0.641158 16 8 0 3.220413 -0.689863 -0.158619 17 8 0 1.504897 1.182611 -0.634342 18 1 0 -0.289559 2.852853 0.800073 19 1 0 1.179208 -0.444943 1.825444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348837 0.000000 3 C 2.465335 1.469955 0.000000 4 C 2.864053 2.517139 1.479866 0.000000 5 C 2.433516 2.830050 2.521521 1.468749 0.000000 6 C 1.455308 2.439763 2.873750 2.465009 1.348342 7 H 4.046354 2.702604 2.142121 3.483699 4.661565 8 H 1.089794 2.134372 3.466554 3.952453 3.391246 9 H 2.131017 1.089645 2.186613 3.490181 3.919637 10 C 3.680346 2.446044 1.352095 2.485768 3.781245 11 C 4.212772 3.775418 2.482086 1.349768 2.439395 12 H 3.438365 3.920686 3.493474 2.185453 1.090858 13 H 2.183422 3.395861 3.960480 3.465919 2.135026 14 H 4.925393 4.229132 2.783298 2.154739 3.454581 15 S 4.868057 3.956489 2.995217 3.342898 4.448497 16 O 6.009371 4.926057 3.960104 4.507563 5.747580 17 O 4.867340 4.226619 3.096729 2.762679 3.748261 18 H 4.866294 4.654088 3.479629 2.140534 2.694366 19 H 4.605567 3.453301 2.154593 2.793281 4.237455 6 7 8 9 10 6 C 0.000000 7 H 4.880395 0.000000 8 H 2.182189 4.766028 0.000000 9 H 3.441749 2.440537 2.491703 0.000000 10 C 4.224745 1.081402 4.577922 2.643561 0.000000 11 C 3.675029 4.016385 5.300538 4.653718 2.935997 12 H 2.131684 5.610006 4.304911 5.010200 4.656948 13 H 1.088088 5.938747 2.459206 4.306221 5.310733 14 H 4.608026 3.734783 6.009608 4.935312 2.709085 15 S 5.081175 3.010120 5.754358 4.271917 2.566760 16 O 6.373367 3.185415 6.850969 5.004719 3.077869 17 O 4.661102 3.882046 5.855186 4.850144 3.088313 18 H 4.037571 5.093121 5.926456 5.604574 4.014276 19 H 4.934454 1.794996 5.561669 3.712696 1.082368 11 12 13 14 15 11 C 0.000000 12 H 2.633839 0.000000 13 H 4.572034 2.495128 0.000000 14 H 1.081581 3.713853 5.565322 0.000000 15 S 3.308313 5.045658 6.050099 3.061949 0.000000 16 O 4.319180 6.359427 7.378920 3.759099 1.419408 17 O 2.374742 4.082583 5.556725 2.332799 1.425444 18 H 1.082209 2.427426 4.756767 1.800327 4.044083 19 H 2.725783 4.943261 6.017189 2.119557 2.614870 16 17 18 19 16 O 0.000000 17 O 2.583692 0.000000 18 H 5.078368 2.840304 0.000000 19 H 2.857097 2.967414 3.752882 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8991094 0.6658162 0.5787118 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1917723724 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo irc.chk" B after Tr= -0.000482 0.000093 0.000488 Rot= 1.000000 -0.000053 0.000065 -0.000045 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.738478850269E-02 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-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=9.05D-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=6.61D-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=1.23D-06 Max=9.28D-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=5.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.14D-08 Max=9.14D-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 0.000066619 -0.000152672 -0.000458457 2 6 -0.000080822 0.000014228 -0.000038296 3 6 -0.000552988 0.000146454 0.000648910 4 6 -0.000837378 0.000193699 0.000728570 5 6 -0.000734778 -0.000038958 0.000345992 6 6 -0.000227079 -0.000180754 -0.000280178 7 1 -0.000137905 0.000017036 0.000255678 8 1 0.000038036 -0.000017434 -0.000080159 9 1 0.000013261 0.000005294 -0.000019280 10 6 -0.001360738 0.000136616 0.002135501 11 6 -0.001820299 0.000475963 0.001968927 12 1 -0.000083945 -0.000007545 0.000038110 13 1 -0.000001679 -0.000029085 -0.000057817 14 1 -0.000115741 0.000051948 0.000065671 15 16 0.003569864 0.000545742 -0.002989220 16 8 0.000327990 -0.001391385 -0.000309168 17 8 0.002275272 0.000191141 -0.002365513 18 1 -0.000248238 0.000001615 0.000320639 19 1 -0.000089453 0.000038098 0.000090091 ------------------------------------------------------------------- Cartesian Forces: Max 0.003569864 RMS 0.000956686 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 = 0.000000127 at pt 33 Maximum DWI gradient std dev = 0.007496310 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 = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 2.15303 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.763974 -1.148234 -0.450304 2 6 0 -1.620371 -1.557326 0.135800 3 6 0 -0.649804 -0.605884 0.696970 4 6 0 -0.965363 0.835332 0.568862 5 6 0 -2.212940 1.198777 -0.116843 6 6 0 -3.067265 0.268738 -0.588574 7 1 0 0.752001 -2.105140 1.308556 8 1 0 -3.493729 -1.856446 -0.842048 9 1 0 -1.380632 -2.615314 0.238536 10 6 0 0.495015 -1.056164 1.255633 11 6 0 -0.130029 1.803343 0.998562 12 1 0 -2.416972 2.265228 -0.221822 13 1 0 -3.996929 0.538152 -1.085703 14 1 0 0.783636 1.622551 1.548117 15 16 0 2.006204 -0.153528 -0.648603 16 8 0 3.222141 -0.697034 -0.160159 17 8 0 1.516367 1.183378 -0.645942 18 1 0 -0.308715 2.856143 0.823638 19 1 0 1.173147 -0.440633 1.831980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348592 0.000000 3 C 2.465785 1.470426 0.000000 4 C 2.865002 2.518211 1.480909 0.000000 5 C 2.433782 2.830383 2.522397 1.469263 0.000000 6 C 1.455649 2.439821 2.874318 2.465498 1.348100 7 H 4.046151 2.702519 2.141696 3.484661 4.662457 8 H 1.089756 2.134275 3.467043 3.953349 3.391272 9 H 2.130835 1.089664 2.186796 3.491206 3.919989 10 C 3.679634 2.445414 1.351099 2.486386 3.781729 11 C 4.212919 3.776185 2.483043 1.348878 2.438883 12 H 3.438654 3.921018 3.494331 2.185625 1.090857 13 H 2.183531 3.395751 3.961059 3.466453 2.134884 14 H 4.925086 4.229126 2.783007 2.153520 3.454149 15 S 4.876818 3.967112 3.011573 3.360100 4.462362 16 O 6.010103 4.927232 3.966729 4.518275 5.756396 17 O 4.878115 4.238125 3.114028 2.784935 3.766685 18 H 4.866853 4.655348 3.481094 2.140041 2.693964 19 H 4.605480 3.453661 2.153766 2.792271 4.236882 6 7 8 9 10 6 C 0.000000 7 H 4.880696 0.000000 8 H 2.182321 4.765833 0.000000 9 H 3.441888 2.439947 2.491731 0.000000 10 C 4.224489 1.081292 4.577204 2.642628 0.000000 11 C 3.674421 4.018746 5.300602 4.654694 2.938290 12 H 2.131517 5.611111 4.304914 5.010551 4.657702 13 H 1.088116 5.939007 2.458999 4.306155 5.310486 14 H 4.607352 3.735515 6.009339 4.935438 2.710048 15 S 5.091365 3.035175 5.760782 4.279960 2.593175 16 O 6.377530 3.200231 6.849242 5.002426 3.093648 17 O 4.674349 3.901111 5.863450 4.858494 3.110417 18 H 4.037154 5.096527 5.926830 5.606084 4.017305 19 H 4.933902 1.794970 5.561895 3.713500 1.082089 11 12 13 14 15 11 C 0.000000 12 H 2.633018 0.000000 13 H 4.571409 2.495065 0.000000 14 H 1.081425 3.713436 5.564776 0.000000 15 S 3.332566 5.059349 6.058637 3.078101 0.000000 16 O 4.339536 6.370118 7.382228 3.774254 1.418619 17 O 2.408188 4.101394 5.568316 2.354498 1.423821 18 H 1.082087 2.426297 4.756216 1.799957 4.072402 19 H 2.725488 4.942545 6.016692 2.118733 2.632434 16 17 18 19 16 O 0.000000 17 O 2.584880 0.000000 18 H 5.104887 2.879015 0.000000 19 H 2.869274 2.982501 3.752519 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8861203 0.6623620 0.5769007 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.7981526977 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784987796749E-02 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.70D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=9.25D-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=6.51D-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=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=9.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.95D-07 Max=2.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.72D-08 Max=5.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.29D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.61D-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 0.000086257 -0.000149349 -0.000467437 2 6 -0.000075589 0.000023641 -0.000019367 3 6 -0.000555665 0.000156150 0.000644412 4 6 -0.000832905 0.000179348 0.000714130 5 6 -0.000738170 -0.000047205 0.000367179 6 6 -0.000224734 -0.000182384 -0.000264535 7 1 -0.000122611 0.000023292 0.000229843 8 1 0.000042071 -0.000016973 -0.000082245 9 1 0.000013886 0.000006469 -0.000015864 10 6 -0.001242567 0.000203534 0.001932500 11 6 -0.001663644 0.000407219 0.001768358 12 1 -0.000085736 -0.000008554 0.000043666 13 1 -0.000002500 -0.000028786 -0.000054050 14 1 -0.000110034 0.000044676 0.000073766 15 16 0.003381628 0.000507089 -0.002780663 16 8 0.000289272 -0.001364761 -0.000308163 17 8 0.002146711 0.000204122 -0.002150159 18 1 -0.000218869 0.000000392 0.000277729 19 1 -0.000086802 0.000042079 0.000090901 ------------------------------------------------------------------- Cartesian Forces: Max 0.003381628 RMS 0.000892930 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 = 0.000000057 at pt 33 Maximum DWI gradient std dev = 0.006697148 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 = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 2.42219 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.763200 -1.149428 -0.453743 2 6 0 -1.621039 -1.557176 0.135628 3 6 0 -0.653657 -0.604832 0.701785 4 6 0 -0.971269 0.836877 0.574152 5 6 0 -2.218487 1.198430 -0.114134 6 6 0 -3.068927 0.267467 -0.590475 7 1 0 0.742412 -2.103253 1.327129 8 1 0 -3.490184 -1.858203 -0.849498 9 1 0 -1.379421 -2.614859 0.237265 10 6 0 0.486017 -1.054495 1.269330 11 6 0 -0.142062 1.805904 1.011040 12 1 0 -2.424539 2.264622 -0.217761 13 1 0 -3.997467 0.535628 -1.090430 14 1 0 0.775499 1.625399 1.553906 15 16 0 2.015197 -0.152028 -0.656059 16 8 0 3.223806 -0.704592 -0.161801 17 8 0 1.528040 1.184311 -0.657288 18 1 0 -0.326967 2.859060 0.845701 19 1 0 1.166652 -0.435943 1.838987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348387 0.000000 3 C 2.466171 1.470822 0.000000 4 C 2.865831 2.519125 1.481786 0.000000 5 C 2.434026 2.830670 2.523127 1.469698 0.000000 6 C 1.455938 2.439862 2.874781 2.465918 1.347902 7 H 4.046059 2.702549 2.141338 3.485403 4.663182 8 H 1.089721 2.134197 3.467463 3.954133 3.391310 9 H 2.130686 1.089681 2.186943 3.492071 3.920292 10 C 3.679049 2.444924 1.350245 2.486813 3.782061 11 C 4.213068 3.776774 2.483751 1.348135 2.438561 12 H 3.438912 3.921305 3.495047 2.185767 1.090853 13 H 2.183621 3.395653 3.961533 3.466909 2.134767 14 H 4.924703 4.228911 2.782540 2.152413 3.453782 15 S 4.885572 3.977867 3.028458 3.377918 4.476774 16 O 6.010603 4.928274 3.973720 4.529503 5.765615 17 O 4.889020 4.249843 3.131760 2.807793 3.785721 18 H 4.867418 4.656390 3.482239 2.139647 2.693849 19 H 4.605367 3.453956 2.152969 2.791161 4.236157 6 7 8 9 10 6 C 0.000000 7 H 4.880965 0.000000 8 H 2.182436 4.765776 0.000000 9 H 3.442004 2.439614 2.491767 0.000000 10 C 4.224226 1.081190 4.576631 2.641922 0.000000 11 C 3.673986 4.020412 5.300680 4.655419 2.939912 12 H 2.131379 5.612004 4.304925 5.010854 4.658252 13 H 1.088142 5.939253 2.458823 4.306101 5.310234 14 H 4.606729 3.735688 6.008984 4.935282 2.710464 15 S 5.101823 3.059460 5.766947 4.288006 2.619153 16 O 6.381782 3.214107 6.847000 4.999807 3.109028 17 O 4.687982 3.919592 5.871662 4.866955 3.132080 18 H 4.036991 5.099009 5.927244 5.607285 4.019492 19 H 4.933274 1.794965 5.562094 3.714252 1.081840 11 12 13 14 15 11 C 0.000000 12 H 2.632503 0.000000 13 H 4.570987 2.495010 0.000000 14 H 1.081297 3.713172 5.564289 0.000000 15 S 3.356558 5.073811 6.067427 3.095164 0.000000 16 O 4.359726 6.381470 7.385612 3.790344 1.417869 17 O 2.441094 4.121060 5.580289 2.377027 1.422366 18 H 1.081973 2.425720 4.755997 1.799696 4.099715 19 H 2.724722 4.941651 6.016108 2.117405 2.650640 16 17 18 19 16 O 0.000000 17 O 2.586326 0.000000 18 H 5.130561 2.916301 0.000000 19 H 2.882222 2.997869 3.751608 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8734315 0.6588747 0.5750581 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4072809483 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo irc.chk" B after Tr= -0.000479 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.828032496685E-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=9.45D-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=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.29D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.22D-06 Max=6.32D-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=5.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-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 0.000102409 -0.000144551 -0.000466033 2 6 -0.000069457 0.000030517 -0.000003635 3 6 -0.000548785 0.000161504 0.000629492 4 6 -0.000817344 0.000165818 0.000691366 5 6 -0.000731923 -0.000053640 0.000379224 6 6 -0.000219408 -0.000181004 -0.000245576 7 1 -0.000107396 0.000027363 0.000203581 8 1 0.000045082 -0.000016047 -0.000082303 9 1 0.000014214 0.000007326 -0.000012727 10 6 -0.001123918 0.000249907 0.001731672 11 6 -0.001516302 0.000353417 0.001576493 12 1 -0.000086257 -0.000009529 0.000047612 13 1 -0.000003204 -0.000028213 -0.000049819 14 1 -0.000103991 0.000039043 0.000077773 15 16 0.003169351 0.000460011 -0.002563091 16 8 0.000249392 -0.001318783 -0.000303760 17 8 0.002023074 0.000211963 -0.001937843 18 1 -0.000192602 0.000000730 0.000238157 19 1 -0.000082935 0.000044170 0.000089415 ------------------------------------------------------------------- Cartesian Forces: Max 0.003169351 RMS 0.000827451 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 23 Maximum DWI gradient std dev = 0.006085400 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 2.69135 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.762268 -1.150661 -0.457437 2 6 0 -1.621682 -1.556968 0.135570 3 6 0 -0.657788 -0.603627 0.706844 4 6 0 -0.977558 0.838406 0.579677 5 6 0 -2.224391 1.198027 -0.111107 6 6 0 -3.070700 0.266075 -0.592387 7 1 0 0.733325 -2.100852 1.344934 8 1 0 -3.486181 -1.860079 -0.857553 9 1 0 -1.378086 -2.614313 0.236154 10 6 0 0.477236 -1.052376 1.282623 11 6 0 -0.153932 1.808358 1.023096 12 1 0 -2.432746 2.263927 -0.213051 13 1 0 -3.998121 0.532938 -1.095157 14 1 0 0.766848 1.628213 1.560398 15 16 0 2.024304 -0.150562 -0.663504 16 8 0 3.225391 -0.712489 -0.163540 17 8 0 1.539977 1.185400 -0.668361 18 1 0 -0.344437 2.861711 0.866289 19 1 0 1.159801 -0.430933 1.846375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348214 0.000000 3 C 2.466502 1.471157 0.000000 4 C 2.866562 2.519909 1.482526 0.000000 5 C 2.434254 2.830920 2.523737 1.470069 0.000000 6 C 1.456187 2.439889 2.875156 2.466280 1.347740 7 H 4.046056 2.702670 2.141036 3.485968 4.663770 8 H 1.089687 2.134134 3.467826 3.954824 3.391358 9 H 2.130564 1.089694 2.187061 3.492806 3.920556 10 C 3.678566 2.444544 1.349510 2.487090 3.782273 11 C 4.213215 3.777222 2.484262 1.347512 2.438385 12 H 3.439145 3.921555 3.495647 2.185886 1.090846 13 H 2.183695 3.395565 3.961920 3.467301 2.134669 14 H 4.924271 4.228543 2.781951 2.151409 3.453476 15 S 4.894275 3.988698 3.045774 3.396282 4.491687 16 O 6.010859 4.929170 3.981017 4.541192 5.775201 17 O 4.900100 4.261804 3.149917 2.831252 3.805412 18 H 4.867985 4.657255 3.483127 2.139334 2.693951 19 H 4.605234 3.454194 2.152205 2.789992 4.235329 6 7 8 9 10 6 C 0.000000 7 H 4.881205 0.000000 8 H 2.182537 4.765832 0.000000 9 H 3.442100 2.439486 2.491812 0.000000 10 C 4.223958 1.081094 4.576178 2.641394 0.000000 11 C 3.673684 4.021533 5.300769 4.655948 2.941008 12 H 2.131266 5.612719 4.304942 5.011119 4.658637 13 H 1.088165 5.939484 2.458672 4.306061 5.309979 14 H 4.606156 3.735434 6.008570 4.934915 2.710460 15 S 5.112505 3.082869 5.772828 4.296012 2.644636 16 O 6.386098 3.226985 6.844254 4.996868 3.123982 17 O 4.702050 3.937447 5.879881 4.875557 3.153316 18 H 4.037025 5.100754 5.927688 5.608238 4.021014 19 H 4.932598 1.794980 5.562269 3.714947 1.081621 11 12 13 14 15 11 C 0.000000 12 H 2.632222 0.000000 13 H 4.570720 2.494961 0.000000 14 H 1.081194 3.713038 5.563858 0.000000 15 S 3.380341 5.089004 6.076438 3.113033 0.000000 16 O 4.379794 6.393435 7.389054 3.807267 1.417158 17 O 2.473547 4.141625 5.592708 2.400246 1.421052 18 H 1.081865 2.425563 4.756034 1.799516 4.126135 19 H 2.723621 4.940638 6.015465 2.115721 2.669357 16 17 18 19 16 O 0.000000 17 O 2.587943 0.000000 18 H 5.155494 2.952319 0.000000 19 H 2.895806 3.013464 3.750307 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8610386 0.6553653 0.5731839 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0193351059 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.867680928189E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-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=6.08D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=9.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.80D-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=2.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114330 -0.000138699 -0.000455275 2 6 -0.000062481 0.000035549 0.000008106 3 6 -0.000533606 0.000163479 0.000605562 4 6 -0.000793014 0.000153528 0.000662099 5 6 -0.000717932 -0.000058720 0.000382902 6 6 -0.000212337 -0.000177395 -0.000224420 7 1 -0.000093116 0.000029617 0.000178431 8 1 0.000047020 -0.000014812 -0.000080508 9 1 0.000014376 0.000007944 -0.000010074 10 6 -0.001010187 0.000278779 0.001541381 11 6 -0.001382500 0.000312797 0.001399940 12 1 -0.000085652 -0.000010491 0.000049981 13 1 -0.000003809 -0.000027442 -0.000045374 14 1 -0.000097960 0.000034955 0.000078672 15 16 0.002947222 0.000408260 -0.002348024 16 8 0.000210512 -0.001259885 -0.000296470 17 8 0.001907479 0.000215966 -0.001736576 18 1 -0.000170017 0.000001864 0.000203251 19 1 -0.000078327 0.000044707 0.000086397 ------------------------------------------------------------------- Cartesian Forces: Max 0.002947222 RMS 0.000763209 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 = 0.000000019 at pt 70 Maximum DWI gradient std dev = 0.005647451 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 2.96051 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.761188 -1.151930 -0.461339 2 6 0 -1.622288 -1.556706 0.135607 3 6 0 -0.662150 -0.602281 0.712100 4 6 0 -0.984194 0.839931 0.585403 5 6 0 -2.230635 1.197567 -0.107793 6 6 0 -3.072582 0.264567 -0.594288 7 1 0 0.724761 -2.098010 1.361889 8 1 0 -3.481762 -1.862060 -0.866105 9 1 0 -1.376623 -2.613680 0.235184 10 6 0 0.468681 -1.049874 1.295487 11 6 0 -0.165698 1.810767 1.034748 12 1 0 -2.441562 2.263139 -0.207753 13 1 0 -3.998900 0.530084 -1.099844 14 1 0 0.757736 1.631073 1.567459 15 16 0 2.033486 -0.149151 -0.670921 16 8 0 3.226883 -0.720685 -0.165368 17 8 0 1.552227 1.186636 -0.679147 18 1 0 -0.361275 2.864185 0.885493 19 1 0 1.152666 -0.425666 1.854071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348065 0.000000 3 C 2.466786 1.471440 0.000000 4 C 2.867209 2.520586 1.483152 0.000000 5 C 2.434465 2.831140 2.524247 1.470387 0.000000 6 C 1.456402 2.439905 2.875458 2.466593 1.347607 7 H 4.046118 2.702854 2.140784 3.486396 4.664243 8 H 1.089655 2.134083 3.468138 3.955436 3.391412 9 H 2.130464 1.089707 2.187155 3.493434 3.920788 10 C 3.678166 2.444249 1.348874 2.487254 3.782393 11 C 4.213362 3.777564 2.484627 1.346985 2.438314 12 H 3.439356 3.921776 3.496151 2.185987 1.090837 13 H 2.183757 3.395485 3.962233 3.467638 2.134587 14 H 4.923815 4.228079 2.781292 2.150502 3.453224 15 S 4.902896 3.999549 3.063418 3.415118 4.507049 16 O 6.010871 4.929907 3.988552 4.553279 5.785111 17 O 4.911403 4.274026 3.168479 2.855297 3.825782 18 H 4.868544 4.657978 3.483816 2.139085 2.694204 19 H 4.605088 3.454380 2.151476 2.788803 4.234444 6 7 8 9 10 6 C 0.000000 7 H 4.881416 0.000000 8 H 2.182626 4.765970 0.000000 9 H 3.442181 2.439508 2.491863 0.000000 10 C 4.223690 1.081006 4.575820 2.641000 0.000000 11 C 3.673482 4.022248 5.300866 4.656327 2.941716 12 H 2.131170 5.613288 4.304964 5.011353 4.658896 13 H 1.088187 5.939696 2.458540 4.306030 5.309724 14 H 4.605630 3.734890 6.008124 4.934407 2.710166 15 S 5.123375 3.105339 5.778418 4.303926 2.669584 16 O 6.390459 3.238851 6.841030 4.993610 3.138494 17 O 4.716596 3.954671 5.888170 4.884318 3.174150 18 H 4.037196 5.101941 5.928147 5.608996 4.022037 19 H 4.931897 1.795015 5.562419 3.715576 1.081428 11 12 13 14 15 11 C 0.000000 12 H 2.632110 0.000000 13 H 4.570565 2.494917 0.000000 14 H 1.081112 3.713003 5.563476 0.000000 15 S 3.403968 5.104873 6.085641 3.131626 0.000000 16 O 4.399788 6.405956 7.392538 3.824937 1.416485 17 O 2.505642 4.163102 5.605627 2.424041 1.419861 18 H 1.081765 2.425703 4.756249 1.799397 4.151807 19 H 2.722317 4.939561 6.014790 2.113833 2.688474 16 17 18 19 16 O 0.000000 17 O 2.589655 0.000000 18 H 5.179815 2.987266 0.000000 19 H 2.909906 3.029251 3.748771 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8489360 0.6518439 0.5712781 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.6343949755 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo irc.chk" B after Tr= -0.000474 0.000104 0.000457 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.904105164369E-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=1.44D-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=9.81D-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=6.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.96D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=9.91D-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=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-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 0.000121792 -0.000132152 -0.000436641 2 6 -0.000054661 0.000039241 0.000015613 3 6 -0.000511781 0.000162949 0.000574429 4 6 -0.000762179 0.000142599 0.000627973 5 6 -0.000697830 -0.000062696 0.000379124 6 6 -0.000204578 -0.000172267 -0.000201888 7 1 -0.000080228 0.000030512 0.000155316 8 1 0.000047907 -0.000013417 -0.000077156 9 1 0.000014481 0.000008393 -0.000008024 10 6 -0.000904531 0.000293984 0.001366356 11 6 -0.001263547 0.000282534 0.001242001 12 1 -0.000084072 -0.000011421 0.000050882 13 1 -0.000004363 -0.000026543 -0.000040868 14 1 -0.000092187 0.000032106 0.000077454 15 16 0.002725625 0.000355282 -0.002142689 16 8 0.000173843 -0.001193443 -0.000286855 17 8 0.001800733 0.000217012 -0.001550888 18 1 -0.000151048 0.000003236 0.000173409 19 1 -0.000073377 0.000044093 0.000082453 ------------------------------------------------------------------- Cartesian Forces: Max 0.002725625 RMS 0.000702031 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 = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005371955 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 3.22967 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.759979 -1.153234 -0.465391 2 6 0 -1.622845 -1.556394 0.135714 3 6 0 -0.666695 -0.600805 0.717498 4 6 0 -0.991136 0.841461 0.591293 5 6 0 -2.237192 1.197050 -0.104229 6 6 0 -3.074577 0.262951 -0.596151 7 1 0 0.716718 -2.094794 1.377962 8 1 0 -3.476985 -1.864137 -0.875024 9 1 0 -1.375017 -2.612965 0.234316 10 6 0 0.460358 -1.047048 1.307911 11 6 0 -0.177416 1.813183 1.046024 12 1 0 -2.450940 2.262257 -0.201952 13 1 0 -3.999817 0.527069 -1.104450 14 1 0 0.748203 1.634049 1.574986 15 16 0 2.042710 -0.147811 -0.678298 16 8 0 3.228272 -0.729137 -0.167277 17 8 0 1.564830 1.188015 -0.689637 18 1 0 -0.377637 2.866558 0.903442 19 1 0 1.145301 -0.420198 1.862017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347938 0.000000 3 C 2.467031 1.471682 0.000000 4 C 2.867786 2.521174 1.483685 0.000000 5 C 2.434662 2.831333 2.524673 1.470663 0.000000 6 C 1.456589 2.439911 2.875699 2.466866 1.347495 7 H 4.046221 2.703074 2.140572 3.486719 4.664623 8 H 1.089624 2.134041 3.468410 3.955982 3.391471 9 H 2.130381 1.089718 2.187230 3.493975 3.920991 10 C 3.677831 2.444016 1.348321 2.487337 3.782445 11 C 4.213506 3.777827 2.484886 1.346537 2.438315 12 H 3.439547 3.921970 3.496575 2.186075 1.090827 13 H 2.183808 3.395412 3.962486 3.467932 2.134517 14 H 4.923355 4.227564 2.780610 2.149685 3.453015 15 S 4.911418 4.010364 3.081286 3.434348 4.522805 16 O 6.010647 4.930466 3.996256 4.565700 5.795297 17 O 4.922977 4.286520 3.187413 2.879903 3.846837 18 H 4.869085 4.658589 3.484355 2.138886 2.694551 19 H 4.604930 3.454519 2.150784 2.787631 4.233542 6 7 8 9 10 6 C 0.000000 7 H 4.881598 0.000000 8 H 2.182706 4.766161 0.000000 9 H 3.442248 2.439627 2.491917 0.000000 10 C 4.223425 1.080925 4.575534 2.640701 0.000000 11 C 3.673350 4.022679 5.300968 4.656598 2.942153 12 H 2.131089 5.613740 4.304988 5.011560 4.659060 13 H 1.088207 5.939885 2.458426 4.306006 5.309472 14 H 4.605149 3.734178 6.007667 4.933821 2.709698 15 S 5.134404 3.126852 5.783728 4.311695 2.693973 16 O 6.394848 3.249721 6.837368 4.990026 3.152553 17 O 4.731657 3.971284 5.896600 4.893244 3.194614 18 H 4.037454 5.102724 5.928606 5.609605 4.022703 19 H 4.931193 1.795067 5.562543 3.716133 1.081260 11 12 13 14 15 11 C 0.000000 12 H 2.632114 0.000000 13 H 4.570490 2.494874 0.000000 14 H 1.081046 3.713041 5.563135 0.000000 15 S 3.427498 5.121350 6.095015 3.150883 0.000000 16 O 4.419751 6.418964 7.396055 3.843289 1.415853 17 O 2.537474 4.185480 5.619094 2.448335 1.418777 18 H 1.081673 2.426039 4.756577 1.799323 4.176889 19 H 2.720922 4.938470 6.014107 2.111872 2.707902 16 17 18 19 16 O 0.000000 17 O 2.591404 0.000000 18 H 5.203656 3.021355 0.000000 19 H 2.924422 3.045208 3.747128 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8371186 0.6483190 0.5693412 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2525001679 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo irc.chk" B after Tr= -0.000472 0.000107 0.000445 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.937531535942E-02 A.U. after 14 cycles NFock= 13 Conv=0.35D-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=9.98D-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=1.00D-05 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 0.000125002 -0.000125214 -0.000411909 2 6 -0.000046052 0.000041931 0.000019136 3 6 -0.000485133 0.000160609 0.000538132 4 6 -0.000726926 0.000132994 0.000590584 5 6 -0.000673005 -0.000065677 0.000368953 6 6 -0.000196905 -0.000166225 -0.000178659 7 1 -0.000068900 0.000030484 0.000134679 8 1 0.000047821 -0.000011991 -0.000072616 9 1 0.000014604 0.000008725 -0.000006603 10 6 -0.000808493 0.000299286 0.001208749 11 6 -0.001159030 0.000259640 0.001103623 12 1 -0.000081678 -0.000012278 0.000050488 13 1 -0.000004916 -0.000025574 -0.000036399 14 1 -0.000086809 0.000030124 0.000074964 15 16 0.002511724 0.000303907 -0.001951206 16 8 0.000139979 -0.001123713 -0.000275474 17 8 0.001702400 0.000215770 -0.001382888 18 1 -0.000135281 0.000004497 0.000148437 19 1 -0.000068402 0.000042704 0.000078009 ------------------------------------------------------------------- Cartesian Forces: Max 0.002511724 RMS 0.000644946 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 = 0.000000046 at pt 68 Maximum DWI gradient std dev = 0.005239933 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 3.49884 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.758663 -1.154570 -0.469532 2 6 0 -1.623337 -1.556031 0.135862 3 6 0 -0.671374 -0.599207 0.722979 4 6 0 -0.998344 0.843004 0.597304 5 6 0 -2.244032 1.196474 -0.100462 6 6 0 -3.076690 0.261231 -0.597948 7 1 0 0.709178 -2.091263 1.393154 8 1 0 -3.471915 -1.866300 -0.884176 9 1 0 -1.373250 -2.612170 0.233504 10 6 0 0.452266 -1.043947 1.319893 11 6 0 -0.189134 1.815641 1.056965 12 1 0 -2.460822 2.261276 -0.195746 13 1 0 -4.000889 0.523898 -1.108927 14 1 0 0.738274 1.637191 1.582909 15 16 0 2.051949 -0.146554 -0.685623 16 8 0 3.229547 -0.737813 -0.169254 17 8 0 1.577813 1.189530 -0.699832 18 1 0 -0.393664 2.868883 0.920290 19 1 0 1.137753 -0.414574 1.870168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347827 0.000000 3 C 2.467243 1.471888 0.000000 4 C 2.868304 2.521688 1.484141 0.000000 5 C 2.434844 2.831500 2.525030 1.470904 0.000000 6 C 1.456752 2.439908 2.875891 2.467106 1.347401 7 H 4.046346 2.703310 2.140395 3.486965 4.664928 8 H 1.089595 2.134007 3.468646 3.956471 3.391531 9 H 2.130311 1.089728 2.187290 3.494443 3.921168 10 C 3.677546 2.443827 1.347838 2.487365 3.782449 11 C 4.213648 3.778034 2.485073 1.346154 2.438362 12 H 3.439720 3.922139 3.496933 2.186154 1.090817 13 H 2.183851 3.395343 3.962690 3.468188 2.134457 14 H 4.922907 4.227034 2.779939 2.148951 3.452842 15 S 4.919836 4.021093 3.099280 3.453898 4.538898 16 O 6.010201 4.930828 4.004057 4.578390 5.805710 17 O 4.934863 4.299285 3.206682 2.905034 3.868565 18 H 4.869600 4.659108 3.484781 2.138725 2.694949 19 H 4.604764 3.454615 2.150133 2.786502 4.232650 6 7 8 9 10 6 C 0.000000 7 H 4.881753 0.000000 8 H 2.182777 4.766380 0.000000 9 H 3.442303 2.439803 2.491972 0.000000 10 C 4.223166 1.080852 4.575301 2.640468 0.000000 11 C 3.673269 4.022920 5.301072 4.656793 2.942409 12 H 2.131018 5.614098 4.305012 5.011740 4.659157 13 H 1.088227 5.940051 2.458327 4.305987 5.309227 14 H 4.604710 3.733393 6.007217 4.933203 2.709148 15 S 5.145572 3.147418 5.788784 4.319264 2.717791 16 O 6.399257 3.259632 6.833315 4.986097 3.166159 17 O 4.747264 3.987319 5.905237 4.902327 3.214741 18 H 4.037762 5.103226 5.929054 5.610098 4.023124 19 H 4.930501 1.795134 5.562640 3.716616 1.081113 11 12 13 14 15 11 C 0.000000 12 H 2.632193 0.000000 13 H 4.570466 2.494832 0.000000 14 H 1.080994 3.713127 5.562829 0.000000 15 S 3.450981 5.138358 6.104550 3.170761 0.000000 16 O 4.439720 6.432381 7.399601 3.862274 1.415260 17 O 2.569134 4.208719 5.633146 2.473081 1.417789 18 H 1.081588 2.426492 4.756968 1.799282 4.201529 19 H 2.719520 4.937399 6.013433 2.109938 2.727573 16 17 18 19 16 O 0.000000 17 O 2.593142 0.000000 18 H 5.227143 3.054791 0.000000 19 H 2.939273 3.061323 3.745477 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8255819 0.6447976 0.5673743 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8736872193 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo irc.chk" B after Tr= -0.000472 0.000111 0.000434 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.968208381659E-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 0.000124455 -0.000118134 -0.000382960 2 6 -0.000036864 0.000043817 0.000019326 3 6 -0.000455438 0.000156995 0.000498752 4 6 -0.000689044 0.000124556 0.000551403 5 6 -0.000644677 -0.000067713 0.000353619 6 6 -0.000189769 -0.000159750 -0.000155387 7 1 -0.000059109 0.000029891 0.000116632 8 1 0.000046896 -0.000010627 -0.000067285 9 1 0.000014779 0.000008978 -0.000005766 10 6 -0.000722528 0.000297854 0.001068900 11 6 -0.001067571 0.000241557 0.000984151 12 1 -0.000078632 -0.000013010 0.000049013 13 1 -0.000005496 -0.000024580 -0.000032049 14 1 -0.000081891 0.000028667 0.000071847 15 16 0.002310114 0.000256262 -0.001775521 16 8 0.000109011 -0.001053768 -0.000262897 17 8 0.001611562 0.000212661 -0.001233026 18 1 -0.000122195 0.000005479 0.000127837 19 1 -0.000063603 0.000040867 0.000073411 ------------------------------------------------------------------- Cartesian Forces: Max 0.002310114 RMS 0.000592428 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005228395 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 3.76801 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.757268 -1.155936 -0.473703 2 6 0 -1.623749 -1.555619 0.136020 3 6 0 -0.676142 -0.597495 0.728488 4 6 0 -1.005777 0.844562 0.603393 5 6 0 -2.251121 1.195840 -0.096542 6 6 0 -3.078925 0.259414 -0.599652 7 1 0 0.702120 -2.087462 1.407494 8 1 0 -3.466622 -1.868540 -0.893427 9 1 0 -1.371300 -2.611295 0.232694 10 6 0 0.444402 -1.040611 1.331443 11 6 0 -0.200894 1.818164 1.067618 12 1 0 -2.471137 2.260197 -0.189246 13 1 0 -4.002132 0.520573 -1.113229 14 1 0 0.727965 1.640527 1.591189 15 16 0 2.061181 -0.145386 -0.692890 16 8 0 3.230696 -0.746683 -0.171288 17 8 0 1.591193 1.191176 -0.709737 18 1 0 -0.409481 2.871199 0.936196 19 1 0 1.130053 -0.408826 1.878491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347730 0.000000 3 C 2.467429 1.472066 0.000000 4 C 2.868771 2.522141 1.484533 0.000000 5 C 2.435013 2.831644 2.525329 1.471117 0.000000 6 C 1.456895 2.439897 2.876042 2.467318 1.347321 7 H 4.046481 2.703547 2.140246 3.487155 4.665172 8 H 1.089567 2.133978 3.468853 3.956911 3.391592 9 H 2.130252 1.089738 2.187338 3.494849 3.921322 10 C 3.677301 2.443668 1.347414 2.487359 3.782420 11 C 4.213786 3.778201 2.485212 1.345824 2.438439 12 H 3.439877 3.922284 3.497234 2.186225 1.090805 13 H 2.183887 3.395277 3.962854 3.468415 2.134404 14 H 4.922482 4.226514 2.779301 2.148293 3.452699 15 S 4.928154 4.031694 3.117315 3.473698 4.555268 16 O 6.009547 4.930969 4.011887 4.591285 5.816296 17 O 4.947095 4.312312 3.226242 2.930649 3.890939 18 H 4.870086 4.659554 3.485124 2.138594 2.695368 19 H 4.604590 3.454672 2.149521 2.785431 4.231789 6 7 8 9 10 6 C 0.000000 7 H 4.881881 0.000000 8 H 2.182842 4.766610 0.000000 9 H 3.442347 2.440005 2.492029 0.000000 10 C 4.222917 1.080786 4.575108 2.640278 0.000000 11 C 3.673222 4.023041 5.301175 4.656936 2.942551 12 H 2.130956 5.614381 4.305035 5.011897 4.659205 13 H 1.088245 5.940192 2.458240 4.305971 5.308991 14 H 4.604310 3.732602 6.006782 4.932587 2.708575 15 S 5.156864 3.167068 5.793623 4.326585 2.741045 16 O 6.403675 3.268630 6.828917 4.981802 3.179313 17 O 4.763434 4.002821 5.914143 4.911550 3.234566 18 H 4.038092 5.103537 5.929482 5.610504 4.023381 19 H 4.929831 1.795211 5.562707 3.717026 1.080986 11 12 13 14 15 11 C 0.000000 12 H 2.632319 0.000000 13 H 4.570476 2.494791 0.000000 14 H 1.080953 3.713245 5.562553 0.000000 15 S 3.474464 5.155812 6.114242 3.191234 0.000000 16 O 4.459724 6.446127 7.403175 3.881851 1.414706 17 O 2.600707 4.232758 5.647814 2.498267 1.416888 18 H 1.081510 2.427008 4.757387 1.799264 4.225859 19 H 2.718164 4.936373 6.012777 2.108095 2.747435 16 17 18 19 16 O 0.000000 17 O 2.594840 0.000000 18 H 5.250379 3.087761 0.000000 19 H 2.954394 3.077592 3.743881 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8143219 0.6412856 0.5653788 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.4980107354 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.996385953579E-02 A.U. after 14 cycles NFock= 13 Conv=0.31D-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=6.01D-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=5.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.42D-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 0.000120862 -0.000111105 -0.000351622 2 6 -0.000027405 0.000045035 0.000017067 3 6 -0.000424280 0.000152478 0.000458208 4 6 -0.000650004 0.000117090 0.000511787 5 6 -0.000613907 -0.000068853 0.000334447 6 6 -0.000183303 -0.000153189 -0.000132731 7 1 -0.000050739 0.000028988 0.000101067 8 1 0.000045294 -0.000009386 -0.000061531 9 1 0.000014997 0.000009178 -0.000005399 10 6 -0.000646367 0.000292092 0.000946093 11 6 -0.000987443 0.000226367 0.000881954 12 1 -0.000075098 -0.000013573 0.000046707 13 1 -0.000006104 -0.000023590 -0.000027896 14 1 -0.000077436 0.000027474 0.000068526 15 16 0.002123318 0.000213690 -0.001616172 16 8 0.000080805 -0.000985661 -0.000249631 17 8 0.001527187 0.000208040 -0.001100678 18 1 -0.000111263 0.000006125 0.000110966 19 1 -0.000059114 0.000038802 0.000068838 ------------------------------------------------------------------- Cartesian Forces: Max 0.002123318 RMS 0.000544579 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005307369 at pt 71 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 = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 4.03719 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.755819 -1.157329 -0.477850 2 6 0 -1.624067 -1.555159 0.136163 3 6 0 -0.680960 -0.595679 0.733973 4 6 0 -1.013400 0.846138 0.609518 5 6 0 -2.258421 1.195151 -0.092520 6 6 0 -3.081290 0.257504 -0.601240 7 1 0 0.695515 -2.083427 1.421029 8 1 0 -3.461171 -1.870851 -0.902657 9 1 0 -1.369147 -2.610343 0.231835 10 6 0 0.436757 -1.037071 1.342577 11 6 0 -0.212727 1.820763 1.078033 12 1 0 -2.481813 2.259021 -0.182560 13 1 0 -4.003564 0.517100 -1.117316 14 1 0 0.717283 1.644068 1.599809 15 16 0 2.070390 -0.144309 -0.700097 16 8 0 3.231710 -0.755722 -0.173367 17 8 0 1.604973 1.192946 -0.719363 18 1 0 -0.425185 2.873526 0.951313 19 1 0 1.122224 -0.402976 1.886959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347644 0.000000 3 C 2.467591 1.472219 0.000000 4 C 2.869194 2.522540 1.484871 0.000000 5 C 2.435169 2.831767 2.525578 1.471307 0.000000 6 C 1.457021 2.439879 2.876160 2.467507 1.347253 7 H 4.046616 2.703776 2.140122 3.487304 4.665366 8 H 1.089540 2.133954 3.469034 3.957308 3.391651 9 H 2.130202 1.089748 2.187376 3.495205 3.921454 10 C 3.677085 2.443531 1.347040 2.487330 3.782368 11 C 4.213919 3.778339 2.485319 1.345539 2.438534 12 H 3.440017 3.922408 3.497487 2.186290 1.090793 13 H 2.183918 3.395213 3.962984 3.468616 2.134358 14 H 4.922086 4.226018 2.778709 2.147704 3.452581 15 S 4.936385 4.042133 3.135319 3.493685 4.571861 16 O 6.008702 4.930869 4.019685 4.604326 5.827004 17 O 4.959700 4.325587 3.246052 2.956700 3.913918 18 H 4.870539 4.659940 3.485404 2.138486 2.695790 19 H 4.604410 3.454696 2.148950 2.784427 4.230970 6 7 8 9 10 6 C 0.000000 7 H 4.881985 0.000000 8 H 2.182901 4.766837 0.000000 9 H 3.442382 2.440215 2.492084 0.000000 10 C 4.222677 1.080727 4.574944 2.640117 0.000000 11 C 3.673198 4.023089 5.301276 4.657043 2.942623 12 H 2.130899 5.614603 4.305057 5.012031 4.659219 13 H 1.088262 5.940309 2.458166 4.305956 5.308764 14 H 4.603947 3.731843 6.006369 4.931993 2.708020 15 S 5.168272 3.185850 5.798288 4.333618 2.763748 16 O 6.408094 3.276764 6.824223 4.977116 3.192022 17 O 4.780174 4.017837 5.923366 4.920892 3.254121 18 H 4.038426 5.103723 5.929884 5.610840 4.023532 19 H 4.929188 1.795296 5.562745 3.717369 1.080877 11 12 13 14 15 11 C 0.000000 12 H 2.632474 0.000000 13 H 4.570507 2.494750 0.000000 14 H 1.080921 3.713385 5.562303 0.000000 15 S 3.497982 5.173625 6.124088 3.212282 0.000000 16 O 4.479779 6.460117 7.406774 3.901985 1.414190 17 O 2.632265 4.257522 5.663111 2.523898 1.416063 18 H 1.081438 2.427551 4.757811 1.799263 4.249986 19 H 2.716886 4.935405 6.012147 2.106376 2.767452 16 17 18 19 16 O 0.000000 17 O 2.596477 0.000000 18 H 5.273446 3.120425 0.000000 19 H 2.969731 3.094015 3.742375 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8033339 0.6377879 0.5633568 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1255506604 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102230443653E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-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=1.92D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.57D-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=5.82D-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 0.000115009 -0.000104270 -0.000319481 2 6 -0.000018065 0.000045682 0.000013312 3 6 -0.000392965 0.000147318 0.000418150 4 6 -0.000610929 0.000110396 0.000472910 5 6 -0.000581625 -0.000069168 0.000312767 6 6 -0.000177416 -0.000146760 -0.000111358 7 1 -0.000043632 0.000027937 0.000087770 8 1 0.000043192 -0.000008295 -0.000055676 9 1 0.000015223 0.000009345 -0.000005363 10 6 -0.000579335 0.000283647 0.000838983 11 6 -0.000916858 0.000212783 0.000794885 12 1 -0.000071233 -0.000013938 0.000043814 13 1 -0.000006706 -0.000022622 -0.000024021 14 1 -0.000073413 0.000026375 0.000065240 15 16 0.001952327 0.000176849 -0.001472822 16 8 0.000055098 -0.000920585 -0.000236130 17 8 0.001448340 0.000202203 -0.000984553 18 1 -0.000102023 0.000006451 0.000097171 19 1 -0.000054990 0.000036651 0.000064400 ------------------------------------------------------------------- Cartesian Forces: Max 0.001952327 RMS 0.000501260 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 = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.005449342 at pt 71 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 = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 4.30636 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.754340 -1.158747 -0.481925 2 6 0 -1.624281 -1.554653 0.136268 3 6 0 -0.685796 -0.593766 0.739396 4 6 0 -1.021177 0.847732 0.615644 5 6 0 -2.265894 1.194408 -0.088445 6 6 0 -3.083784 0.255507 -0.602693 7 1 0 0.689334 -2.079189 1.433813 8 1 0 -3.455624 -1.873226 -0.911764 9 1 0 -1.366778 -2.609314 0.230889 10 6 0 0.429323 -1.033354 1.353317 11 6 0 -0.224656 1.823438 1.088258 12 1 0 -2.492776 2.257751 -0.175794 13 1 0 -4.005194 0.513486 -1.121155 14 1 0 0.706237 1.647807 1.608765 15 16 0 2.079568 -0.143318 -0.707243 16 8 0 3.232575 -0.764911 -0.175479 17 8 0 1.619150 1.194835 -0.728723 18 1 0 -0.440849 2.875875 0.965779 19 1 0 1.114286 -0.397039 1.895553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347567 0.000000 3 C 2.467733 1.472353 0.000000 4 C 2.869577 2.522894 1.485164 0.000000 5 C 2.435312 2.831872 2.525786 1.471477 0.000000 6 C 1.457132 2.439855 2.876251 2.467676 1.347194 7 H 4.046746 2.703993 2.140018 3.487422 4.665520 8 H 1.089514 2.133934 3.469192 3.957666 3.391709 9 H 2.130159 1.089757 2.187407 3.495518 3.921567 10 C 3.676894 2.443410 1.346710 2.487287 3.782300 11 C 4.214048 3.778457 2.485403 1.345292 2.438639 12 H 3.440144 3.922511 3.497699 2.186351 1.090781 13 H 2.183944 3.395151 3.963087 3.468796 2.134317 14 H 4.921720 4.225555 2.778166 2.147177 3.452485 15 S 4.944546 4.052391 3.153237 3.513805 4.588622 16 O 6.007677 4.930511 4.027396 4.617456 5.837779 17 O 4.972693 4.339095 3.266075 2.983141 3.937451 18 H 4.870961 4.660277 3.485635 2.138396 2.696202 19 H 4.604223 3.454693 2.148417 2.783492 4.230197 6 7 8 9 10 6 C 0.000000 7 H 4.882068 0.000000 8 H 2.182955 4.767056 0.000000 9 H 3.442408 2.440421 2.492139 0.000000 10 C 4.222448 1.080674 4.574800 2.639976 0.000000 11 C 3.673192 4.023093 5.301374 4.657125 2.942652 12 H 2.130848 5.614775 4.305078 5.012143 4.659207 13 H 1.088279 5.940405 2.458101 4.305942 5.308546 14 H 4.603619 3.731138 6.005982 4.931431 2.707500 15 S 5.179787 3.203821 5.802823 4.340337 2.785925 16 O 6.412501 3.284087 6.819273 4.972022 3.204294 17 O 4.797480 4.032413 5.932944 4.930332 3.273440 18 H 4.038755 5.103824 5.930261 5.611123 4.023612 19 H 4.928575 1.795387 5.562754 3.717653 1.080782 11 12 13 14 15 11 C 0.000000 12 H 2.632646 0.000000 13 H 4.570552 2.494710 0.000000 14 H 1.080896 3.713538 5.562079 0.000000 15 S 3.521562 5.191714 6.134088 3.233892 0.000000 16 O 4.499892 6.474267 7.410392 3.922642 1.413711 17 O 2.663867 4.282926 5.679039 2.549989 1.415309 18 H 1.081372 2.428100 4.758228 1.799274 4.273994 19 H 2.715697 4.934500 6.011544 2.104792 2.787596 16 17 18 19 16 O 0.000000 17 O 2.598043 0.000000 18 H 5.296398 3.152908 0.000000 19 H 2.985239 3.110592 3.740975 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7926117 0.6343084 0.5613111 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7564089882 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104618718728E-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=6.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.49D-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=5.94D-08 Max=5.92D-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 0.000107708 -0.000097740 -0.000287866 2 6 -0.000009288 0.000045826 0.000008981 3 6 -0.000362464 0.000141711 0.000379859 4 6 -0.000572650 0.000104297 0.000435662 5 6 -0.000548654 -0.000068774 0.000289812 6 6 -0.000171820 -0.000140538 -0.000091842 7 1 -0.000037616 0.000026832 0.000076462 8 1 0.000040763 -0.000007357 -0.000049957 9 1 0.000015408 0.000009480 -0.000005508 10 6 -0.000520575 0.000273577 0.000745970 11 6 -0.000854161 0.000200024 0.000720655 12 1 -0.000067183 -0.000014104 0.000040580 13 1 -0.000007263 -0.000021681 -0.000020489 14 1 -0.000069760 0.000025277 0.000062075 15 16 0.001797082 0.000145839 -0.001344673 16 8 0.000031603 -0.000859089 -0.000222742 17 8 0.001374212 0.000195427 -0.000882988 18 1 -0.000094099 0.000006506 0.000085849 19 1 -0.000051245 0.000034487 0.000060161 ------------------------------------------------------------------- Cartesian Forces: Max 0.001797082 RMS 0.000462187 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 = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.005633450 at pt 71 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 = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 4.57554 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.752854 -1.160189 -0.485892 2 6 0 -1.624388 -1.554104 0.136322 3 6 0 -0.690623 -0.591766 0.744727 4 6 0 -1.029079 0.849343 0.621746 5 6 0 -2.273502 1.193614 -0.084361 6 6 0 -3.086408 0.253428 -0.604003 7 1 0 0.683546 -2.074772 1.445909 8 1 0 -3.450033 -1.875659 -0.920668 9 1 0 -1.364186 -2.608211 0.229828 10 6 0 0.422089 -1.029480 1.363688 11 6 0 -0.236694 1.826183 1.098336 12 1 0 -2.503954 2.256392 -0.169035 13 1 0 -4.007024 0.509736 -1.124730 14 1 0 0.694835 1.651728 1.618060 15 16 0 2.088706 -0.142407 -0.714330 16 8 0 3.233281 -0.774229 -0.177613 17 8 0 1.633710 1.196836 -0.737834 18 1 0 -0.456523 2.878246 0.979713 19 1 0 1.106253 -0.391030 1.904257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347499 0.000000 3 C 2.467858 1.472470 0.000000 4 C 2.869927 2.523209 1.485419 0.000000 5 C 2.435445 2.831961 2.525960 1.471631 0.000000 6 C 1.457231 2.439827 2.876318 2.467828 1.347142 7 H 4.046870 2.704195 2.139931 3.487517 4.665641 8 H 1.089489 2.133917 3.469331 3.957991 3.391765 9 H 2.130122 1.089766 2.187432 3.495794 3.921663 10 C 3.676722 2.443301 1.346415 2.487236 3.782222 11 C 4.214173 3.778558 2.485471 1.345076 2.438751 12 H 3.440259 3.922596 3.497876 2.186408 1.090769 13 H 2.183966 3.395091 3.963166 3.468958 2.134281 14 H 4.921387 4.225127 2.777673 2.146705 3.452409 15 S 4.952652 4.062458 3.171032 3.534013 4.605504 16 O 6.006481 4.929879 4.034976 4.630624 5.848570 17 O 4.986079 4.352817 3.286275 3.009926 3.961483 18 H 4.871354 4.660573 3.485829 2.138319 2.696600 19 H 4.604033 3.454668 2.147922 2.782625 4.229473 6 7 8 9 10 6 C 0.000000 7 H 4.882131 0.000000 8 H 2.183005 4.767263 0.000000 9 H 3.442426 2.440618 2.492193 0.000000 10 C 4.222228 1.080627 4.574671 2.639850 0.000000 11 C 3.673198 4.023070 5.301467 4.657188 2.942655 12 H 2.130802 5.614907 4.305098 5.012238 4.659177 13 H 1.088294 5.940480 2.458046 4.305927 5.308338 14 H 4.603325 3.730491 6.005624 4.930906 2.707023 15 S 5.191402 3.221046 5.807268 4.346733 2.807609 16 O 6.416881 3.290651 6.814100 4.966508 3.216141 17 O 4.815333 4.046598 5.942902 4.939851 3.292553 18 H 4.039074 5.103869 5.930612 5.611363 4.023645 19 H 4.927991 1.795481 5.562738 3.717886 1.080701 11 12 13 14 15 11 C 0.000000 12 H 2.632827 0.000000 13 H 4.570607 2.494671 0.000000 14 H 1.080876 3.713702 5.561881 0.000000 15 S 3.545220 5.210001 6.144237 3.256046 0.000000 16 O 4.520058 6.488499 7.414015 3.943782 1.413265 17 O 2.695554 4.308881 5.695584 2.576557 1.414618 18 H 1.081310 2.428642 4.758632 1.799294 4.297943 19 H 2.714599 4.933658 6.010968 2.103338 2.807850 16 17 18 19 16 O 0.000000 17 O 2.599534 0.000000 18 H 5.319270 3.185307 0.000000 19 H 3.000879 3.127327 3.739680 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7821470 0.6308505 0.5592447 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3907025258 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106823725419E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-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=6.17D-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=5.98D-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 0.000099667 -0.000091551 -0.000257738 2 6 -0.000001405 0.000045543 0.000004812 3 6 -0.000333505 0.000135755 0.000344239 4 6 -0.000535739 0.000098625 0.000400737 5 6 -0.000515660 -0.000067803 0.000266579 6 6 -0.000166216 -0.000134554 -0.000074595 7 1 -0.000032539 0.000025713 0.000066878 8 1 0.000038165 -0.000006560 -0.000044553 9 1 0.000015500 0.000009590 -0.000005704 10 6 -0.000469170 0.000262506 0.000665409 11 6 -0.000797884 0.000187677 0.000656996 12 1 -0.000063066 -0.000014083 0.000037200 13 1 -0.000007716 -0.000020764 -0.000017361 14 1 -0.000066415 0.000024135 0.000059049 15 16 0.001656814 0.000120395 -0.001230646 16 8 0.000010054 -0.000801290 -0.000209761 17 8 0.001304157 0.000187966 -0.000794167 18 1 -0.000087182 0.000006343 0.000076477 19 1 -0.000047858 0.000032358 0.000056150 ------------------------------------------------------------------- Cartesian Forces: Max 0.001656814 RMS 0.000426992 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 = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.005850029 at pt 71 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 = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 4.84472 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.751375 -1.161654 -0.489724 2 6 0 -1.624388 -1.553514 0.136322 3 6 0 -0.695426 -0.589688 0.749950 4 6 0 -1.037079 0.850965 0.627802 5 6 0 -2.281212 1.192771 -0.080302 6 6 0 -3.089152 0.251272 -0.605169 7 1 0 0.678119 -2.070199 1.457377 8 1 0 -3.444438 -1.878145 -0.929311 9 1 0 -1.361377 -2.607038 0.228645 10 6 0 0.415040 -1.025473 1.373716 11 6 0 -0.248845 1.828988 1.108302 12 1 0 -2.515284 2.254951 -0.162359 13 1 0 -4.009049 0.505860 -1.128040 14 1 0 0.683090 1.655807 1.627691 15 16 0 2.097801 -0.141564 -0.721365 16 8 0 3.233815 -0.783660 -0.179760 17 8 0 1.648633 1.198941 -0.746709 18 1 0 -0.472236 2.880635 0.993210 19 1 0 1.098135 -0.384959 1.913057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347438 0.000000 3 C 2.467967 1.472572 0.000000 4 C 2.870246 2.523490 1.485641 0.000000 5 C 2.435568 2.832035 2.526103 1.471771 0.000000 6 C 1.457319 2.439794 2.876367 2.467965 1.347098 7 H 4.046985 2.704383 2.139858 3.487593 4.665734 8 H 1.089465 2.133904 3.469454 3.958285 3.391819 9 H 2.130090 1.089776 2.187453 3.496038 3.921746 10 C 3.676566 2.443202 1.346153 2.487179 3.782136 11 C 4.214295 3.778648 2.485527 1.344887 2.438866 12 H 3.440362 3.922666 3.498023 2.186462 1.090756 13 H 2.183985 3.395031 3.963227 3.469104 2.134249 14 H 4.921086 4.224734 2.777227 2.146283 3.452352 15 S 4.960721 4.072336 3.188683 3.554271 4.622464 16 O 6.005119 4.928967 4.042390 4.643780 5.859326 17 O 4.999852 4.366740 3.306629 3.037008 3.985953 18 H 4.871720 4.660835 3.485990 2.138253 2.696981 19 H 4.603840 3.454626 2.147462 2.781821 4.228794 6 7 8 9 10 6 C 0.000000 7 H 4.882178 0.000000 8 H 2.183051 4.767457 0.000000 9 H 3.442439 2.440804 2.492246 0.000000 10 C 4.222017 1.080585 4.574556 2.639734 0.000000 11 C 3.673216 4.023031 5.301558 4.657236 2.942641 12 H 2.130759 5.615006 4.305116 5.012317 4.659131 13 H 1.088310 5.940539 2.457998 4.305913 5.308137 14 H 4.603064 3.729901 6.005295 4.930419 2.706588 15 S 5.203105 3.237599 5.811658 4.352814 2.828841 16 O 6.421212 3.296511 6.808729 4.960573 3.227577 17 O 4.833706 4.060440 5.953249 4.949440 3.311491 18 H 4.039382 5.103873 5.930940 5.611566 4.023645 19 H 4.927436 1.795576 5.562700 3.718075 1.080632 11 12 13 14 15 11 C 0.000000 12 H 2.633015 0.000000 13 H 4.570670 2.494633 0.000000 14 H 1.080861 3.713873 5.561708 0.000000 15 S 3.568964 5.228415 6.154523 3.278722 0.000000 16 O 4.540259 6.502738 7.417625 3.965360 1.412852 17 O 2.727352 4.335300 5.712717 2.603608 1.413984 18 H 1.081254 2.429169 4.759023 1.799319 4.321868 19 H 2.713586 4.932877 6.010420 2.102004 2.828206 16 17 18 19 16 O 0.000000 17 O 2.600950 0.000000 18 H 5.342072 3.217685 0.000000 19 H 3.016616 3.144223 3.738487 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7719285 0.6274173 0.5571610 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0285515320 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo irc.chk" B after Tr= -0.000480 0.000128 0.000402 Rot= 1.000000 -0.000035 0.000061 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108863597735E-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=1.45D-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=1.28D-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 0.000091476 -0.000085734 -0.000229752 2 6 0.000005288 0.000044882 0.000001348 3 6 -0.000306554 0.000129533 0.000311871 4 6 -0.000500538 0.000093241 0.000368485 5 6 -0.000483193 -0.000066402 0.000243846 6 6 -0.000160303 -0.000128753 -0.000059863 7 1 -0.000028266 0.000024598 0.000058765 8 1 0.000035534 -0.000005880 -0.000039572 9 1 0.000015464 0.000009665 -0.000005850 10 6 -0.000424230 0.000250807 0.000595762 11 6 -0.000746765 0.000175552 0.000601889 12 1 -0.000058977 -0.000013906 0.000033829 13 1 -0.000008021 -0.000019865 -0.000014665 14 1 -0.000063309 0.000022933 0.000056121 15 16 0.001530367 0.000100029 -0.001129543 16 8 -0.000009766 -0.000747047 -0.000197408 17 8 0.001237633 0.000180051 -0.000716261 18 1 -0.000081042 0.000006021 0.000068620 19 1 -0.000044797 0.000030274 0.000052380 ------------------------------------------------------------------- Cartesian Forces: Max 0.001530367 RMS 0.000395275 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 = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006098145 at pt 95 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 = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 5.11390 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.749915 -1.163138 -0.493407 2 6 0 -1.624286 -1.552887 0.136272 3 6 0 -0.700193 -0.587545 0.755060 4 6 0 -1.045156 0.852596 0.633802 5 6 0 -2.288991 1.191882 -0.076297 6 6 0 -3.092004 0.249046 -0.606199 7 1 0 0.673019 -2.065494 1.468283 8 1 0 -3.438871 -1.880676 -0.937662 9 1 0 -1.358365 -2.605799 0.227347 10 6 0 0.408162 -1.021351 1.383435 11 6 0 -0.261105 1.831839 1.118181 12 1 0 -2.526707 2.253432 -0.155822 13 1 0 -4.011249 0.501868 -1.131100 14 1 0 0.671024 1.660019 1.637650 15 16 0 2.106854 -0.140779 -0.728358 16 8 0 3.234163 -0.793187 -0.181914 17 8 0 1.663897 1.201146 -0.755361 18 1 0 -0.488002 2.883032 1.006344 19 1 0 1.089944 -0.378840 1.921943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347383 0.000000 3 C 2.468064 1.472662 0.000000 4 C 2.870538 2.523743 1.485836 0.000000 5 C 2.435683 2.832098 2.526222 1.471898 0.000000 6 C 1.457398 2.439759 2.876399 2.468089 1.347058 7 H 4.047092 2.704557 2.139797 3.487654 4.665805 8 H 1.089442 2.133892 3.469561 3.958553 3.391871 9 H 2.130063 1.089785 2.187469 3.496255 3.921816 10 C 3.676424 2.443111 1.345917 2.487118 3.782043 11 C 4.214414 3.778728 2.485573 1.344722 2.438985 12 H 3.440456 3.922723 3.498144 2.186514 1.090744 13 H 2.184001 3.394973 3.963270 3.469236 2.134221 14 H 4.920817 4.224376 2.776822 2.145907 3.452312 15 S 4.968765 4.082039 3.206187 3.574553 4.639463 16 O 6.003589 4.927770 4.049613 4.656883 5.869999 17 O 5.014000 4.380852 3.327117 3.064348 4.010803 18 H 4.872063 4.661067 3.486126 2.138196 2.697344 19 H 4.603646 3.454570 2.147036 2.781077 4.228160 6 7 8 9 10 6 C 0.000000 7 H 4.882210 0.000000 8 H 2.183094 4.767637 0.000000 9 H 3.442447 2.440978 2.492298 0.000000 10 C 4.221814 1.080548 4.574450 2.639627 0.000000 11 C 3.673243 4.022980 5.301647 4.657273 2.942613 12 H 2.130720 5.615077 4.305133 5.012381 4.659074 13 H 1.088324 5.940581 2.457957 4.305898 5.307944 14 H 4.602834 3.729362 6.004997 4.929967 2.706190 15 S 5.214883 3.253558 5.816022 4.358605 2.849671 16 O 6.425470 3.301723 6.803173 4.954228 3.238620 17 O 4.852561 4.073987 5.963984 4.959094 3.330287 18 H 4.039679 5.103849 5.931248 5.611741 4.023620 19 H 4.926909 1.795671 5.562644 3.718228 1.080573 11 12 13 14 15 11 C 0.000000 12 H 2.633206 0.000000 13 H 4.570740 2.494596 0.000000 14 H 1.080849 3.714049 5.561561 0.000000 15 S 3.592792 5.246897 6.164931 3.301889 0.000000 16 O 4.560472 6.516916 7.421193 3.987320 1.412467 17 O 2.759269 4.362100 5.730397 2.631134 1.413401 18 H 1.081201 2.429679 4.759399 1.799347 4.345791 19 H 2.712650 4.932152 6.009899 2.100777 2.848661 16 17 18 19 16 O 0.000000 17 O 2.602295 0.000000 18 H 5.364798 3.250079 0.000000 19 H 3.032420 3.161287 3.737385 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7619422 0.6240111 0.5550635 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6700653679 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110754299843E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=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=5.28D-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=6.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.27D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.33D-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 0.000083568 -0.000080286 -0.000204263 2 6 0.000010647 0.000043892 -0.000001083 3 6 -0.000281852 0.000123088 0.000282996 4 6 -0.000467230 0.000088025 0.000339055 5 6 -0.000451624 -0.000064708 0.000222126 6 6 -0.000153880 -0.000123075 -0.000047705 7 1 -0.000024678 0.000023490 0.000051900 8 1 0.000032971 -0.000005290 -0.000035066 9 1 0.000015273 0.000009697 -0.000005880 10 6 -0.000384974 0.000238690 0.000535646 11 6 -0.000699754 0.000163594 0.000553558 12 1 -0.000054991 -0.000013607 0.000030584 13 1 -0.000008152 -0.000018977 -0.000012403 14 1 -0.000060374 0.000021679 0.000053246 15 16 0.001416437 0.000084143 -0.001040134 16 8 -0.000028056 -0.000696080 -0.000185853 17 8 0.001174192 0.000171891 -0.000647514 18 1 -0.000075494 0.000005592 0.000061930 19 1 -0.000042029 0.000028242 0.000048859 ------------------------------------------------------------------- Cartesian Forces: Max 0.001416437 RMS 0.000366631 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.006379844 at pt 95 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 = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 5.38308 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.748481 -1.164641 -0.496933 2 6 0 -1.624094 -1.552230 0.136185 3 6 0 -0.704920 -0.585348 0.760063 4 6 0 -1.053289 0.854227 0.639741 5 6 0 -2.296811 1.190950 -0.072365 6 6 0 -3.094948 0.246756 -0.607106 7 1 0 0.668210 -2.060679 1.478692 8 1 0 -3.433349 -1.883247 -0.945704 9 1 0 -1.355175 -2.604500 0.225958 10 6 0 0.401437 -1.017136 1.392878 11 6 0 -0.273463 1.834721 1.127990 12 1 0 -2.538174 2.251843 -0.149462 13 1 0 -4.013599 0.497772 -1.133939 14 1 0 0.658661 1.664334 1.647918 15 16 0 2.115864 -0.140036 -0.735321 16 8 0 3.234314 -0.802791 -0.184071 17 8 0 1.679477 1.203445 -0.763799 18 1 0 -0.503817 2.885429 1.019166 19 1 0 1.081686 -0.372689 1.930910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347334 0.000000 3 C 2.468149 1.472741 0.000000 4 C 2.870806 2.523969 1.486006 0.000000 5 C 2.435790 2.832150 2.526319 1.472014 0.000000 6 C 1.457470 2.439721 2.876418 2.468202 1.347024 7 H 4.047191 2.704719 2.139747 3.487703 4.665857 8 H 1.089419 2.133883 3.469656 3.958798 3.391921 9 H 2.130039 1.089794 2.187482 3.496447 3.921877 10 C 3.676292 2.443027 1.345705 2.487055 3.781947 11 C 4.214530 3.778799 2.485610 1.344576 2.439105 12 H 3.440542 3.922768 3.498244 2.186563 1.090731 13 H 2.184014 3.394916 3.963300 3.469356 2.134196 14 H 4.920579 4.224049 2.776456 2.145569 3.452287 15 S 4.976796 4.091589 3.223554 3.594842 4.656473 16 O 6.001887 4.926291 4.056628 4.669894 5.880546 17 O 5.028504 4.395144 3.347727 3.091906 4.035976 18 H 4.872385 4.661275 3.486239 2.138145 2.697689 19 H 4.603454 3.454505 2.146641 2.780388 4.227567 6 7 8 9 10 6 C 0.000000 7 H 4.882230 0.000000 8 H 2.183134 4.767805 0.000000 9 H 3.442451 2.441141 2.492349 0.000000 10 C 4.221619 1.080515 4.574352 2.639529 0.000000 11 C 3.673278 4.022920 5.301733 4.657301 2.942575 12 H 2.130684 5.615125 4.305150 5.012435 4.659008 13 H 1.088339 5.940610 2.457921 4.305883 5.307758 14 H 4.602635 3.728867 6.004728 4.929549 2.705825 15 S 5.226721 3.269010 5.820379 4.364144 2.870157 16 O 6.429623 3.306349 6.797440 4.947492 3.249293 17 O 4.871852 4.087289 5.975094 4.968820 3.348973 18 H 4.039965 5.103802 5.931537 5.611890 4.023575 19 H 4.926409 1.795766 5.562574 3.718351 1.080523 11 12 13 14 15 11 C 0.000000 12 H 2.633399 0.000000 13 H 4.570817 2.494562 0.000000 14 H 1.080839 3.714229 5.561439 0.000000 15 S 3.616694 5.265396 6.175436 3.325510 0.000000 16 O 4.580663 6.530973 7.424685 4.009597 1.412109 17 O 2.791299 4.389206 5.748573 2.659109 1.412864 18 H 1.081153 2.430171 4.759761 1.799377 4.369713 19 H 2.711784 4.931481 6.009403 2.099642 2.869223 16 17 18 19 16 O 0.000000 17 O 2.603572 0.000000 18 H 5.387427 3.282500 0.000000 19 H 3.048268 3.178523 3.736365 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7521715 0.6206338 0.5529560 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3153329908 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112509730009E-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 0.000076223 -0.000075198 -0.000181392 2 6 0.000014618 0.000042605 -0.000002363 3 6 -0.000259459 0.000116443 0.000257639 4 6 -0.000435867 0.000082900 0.000312373 5 6 -0.000421232 -0.000062841 0.000201748 6 6 -0.000146828 -0.000117458 -0.000038021 7 1 -0.000021681 0.000022389 0.000046108 8 1 0.000030544 -0.000004766 -0.000031045 9 1 0.000014923 0.000009675 -0.000005761 10 6 -0.000350722 0.000226288 0.000483854 11 6 -0.000655995 0.000151813 0.000510521 12 1 -0.000051151 -0.000013222 0.000027529 13 1 -0.000008098 -0.000018092 -0.000010555 14 1 -0.000057551 0.000020382 0.000050379 15 16 0.001313704 0.000072151 -0.000961191 16 8 -0.000044971 -0.000648075 -0.000175223 17 8 0.001113460 0.000163645 -0.000586322 18 1 -0.000070396 0.000005100 0.000056129 19 1 -0.000039522 0.000026261 0.000045594 ------------------------------------------------------------------- Cartesian Forces: Max 0.001313704 RMS 0.000340676 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 = 0.000000030 at pt 35 Maximum DWI gradient std dev = 0.006706160 at pt 95 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 = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 5.65226 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.747074 -1.166160 -0.500302 2 6 0 -1.623825 -1.551546 0.136076 3 6 0 -0.709609 -0.583109 0.764972 4 6 0 -1.061464 0.855852 0.645618 5 6 0 -2.304647 1.189976 -0.068522 6 6 0 -3.097962 0.244407 -0.607912 7 1 0 0.663652 -2.055776 1.488673 8 1 0 -3.427883 -1.885851 -0.953439 9 1 0 -1.351835 -2.603150 0.224509 10 6 0 0.394842 -1.012850 1.402087 11 6 0 -0.285904 1.837619 1.137736 12 1 0 -2.549645 2.250189 -0.143305 13 1 0 -4.016067 0.493585 -1.136594 14 1 0 0.646038 1.668723 1.658462 15 16 0 2.124837 -0.139319 -0.742273 16 8 0 3.234253 -0.812459 -0.186227 17 8 0 1.695345 1.205834 -0.772026 18 1 0 -0.519669 2.887812 1.031709 19 1 0 1.073363 -0.366521 1.939960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347289 0.000000 3 C 2.468225 1.472811 0.000000 4 C 2.871054 2.524173 1.486155 0.000000 5 C 2.435890 2.832194 2.526399 1.472120 0.000000 6 C 1.457534 2.439682 2.876426 2.468305 1.346994 7 H 4.047281 2.704869 2.139704 3.487742 4.665893 8 H 1.089398 2.133876 3.469739 3.959023 3.391969 9 H 2.130020 1.089803 2.187492 3.496619 3.921929 10 C 3.676170 2.442948 1.345513 2.486990 3.781848 11 C 4.214643 3.778862 2.485639 1.344448 2.439225 12 H 3.440621 3.922804 3.498325 2.186609 1.090719 13 H 2.184025 3.394860 3.963319 3.469467 2.134174 14 H 4.920370 4.223751 2.776121 2.145268 3.452276 15 S 4.984824 4.101018 3.240806 3.615124 4.673467 16 O 6.000002 4.924536 4.063426 4.682779 5.890926 17 O 5.043340 4.409613 3.368454 3.119647 4.061416 18 H 4.872687 4.661461 3.486333 2.138099 2.698017 19 H 4.603265 3.454433 2.146275 2.779749 4.227012 6 7 8 9 10 6 C 0.000000 7 H 4.882238 0.000000 8 H 2.183172 4.767960 0.000000 9 H 3.442451 2.441293 2.492400 0.000000 10 C 4.221431 1.080486 4.574261 2.639437 0.000000 11 C 3.673320 4.022852 5.301818 4.657319 2.942528 12 H 2.130651 5.615155 4.305165 5.012478 4.658934 13 H 1.088353 5.940626 2.457890 4.305869 5.307577 14 H 4.602463 3.728409 6.004486 4.929160 2.705487 15 S 5.238600 3.284051 5.824746 4.369482 2.890367 16 O 6.433641 3.310456 6.791527 4.940393 3.259625 17 O 4.891530 4.100396 5.986559 4.978629 3.367585 18 H 4.040240 5.103736 5.931810 5.612016 4.023515 19 H 4.925936 1.795858 5.562494 3.718449 1.080481 11 12 13 14 15 11 C 0.000000 12 H 2.633592 0.000000 13 H 4.570900 2.494529 0.000000 14 H 1.080832 3.714412 5.561341 0.000000 15 S 3.640658 5.283871 6.186014 3.349536 0.000000 16 O 4.600793 6.544856 7.428062 4.032121 1.411775 17 O 2.823418 4.416549 5.767186 2.687486 1.412369 18 H 1.081107 2.430642 4.760111 1.799408 4.393626 19 H 2.710979 4.930858 6.008933 2.098587 2.889913 16 17 18 19 16 O 0.000000 17 O 2.604785 0.000000 18 H 5.409926 3.314935 0.000000 19 H 3.064144 3.195940 3.735419 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7425977 0.6172870 0.5508419 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9644146975 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114141902083E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-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=2.39D-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 0.000069596 -0.000070457 -0.000161101 2 6 0.000017246 0.000041047 -0.000002504 3 6 -0.000239331 0.000109626 0.000235632 4 6 -0.000406397 0.000077794 0.000288244 5 6 -0.000392164 -0.000060898 0.000182839 6 6 -0.000139161 -0.000111853 -0.000030574 7 1 -0.000019195 0.000021285 0.000041228 8 1 0.000028296 -0.000004286 -0.000027490 9 1 0.000014424 0.000009591 -0.000005487 10 6 -0.000320901 0.000213679 0.000439349 11 6 -0.000614800 0.000140271 0.000471572 12 1 -0.000047483 -0.000012783 0.000024706 13 1 -0.000007867 -0.000017206 -0.000009077 14 1 -0.000054790 0.000019064 0.000047480 15 16 0.001220957 0.000063436 -0.000891512 16 8 -0.000060657 -0.000602723 -0.000165619 17 8 0.001055126 0.000155499 -0.000531285 18 1 -0.000065650 0.000004577 0.000051009 19 1 -0.000037252 0.000024336 0.000042590 ------------------------------------------------------------------- Cartesian Forces: Max 0.001220957 RMS 0.000317065 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 37 Maximum DWI gradient std dev = 0.007086921 at pt 71 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 = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 5.92144 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.745694 -1.167695 -0.503522 2 6 0 -1.623495 -1.550844 0.135968 3 6 0 -0.714266 -0.580843 0.769809 4 6 0 -1.069667 0.857463 0.651437 5 6 0 -2.312476 1.188963 -0.064775 6 6 0 -3.101025 0.242008 -0.608638 7 1 0 0.659300 -2.050809 1.498299 8 1 0 -3.422475 -1.888482 -0.960881 9 1 0 -1.348380 -2.601757 0.223040 10 6 0 0.388354 -1.008513 1.411106 11 6 0 -0.298405 1.840517 1.147417 12 1 0 -2.561086 2.248475 -0.137366 13 1 0 -4.018620 0.489320 -1.139108 14 1 0 0.633193 1.673159 1.669240 15 16 0 2.133778 -0.138613 -0.749233 16 8 0 3.233970 -0.822174 -0.188384 17 8 0 1.711476 1.208311 -0.780040 18 1 0 -0.535535 2.890170 1.043988 19 1 0 1.064973 -0.360355 1.949102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347249 0.000000 3 C 2.468292 1.472873 0.000000 4 C 2.871282 2.524357 1.486286 0.000000 5 C 2.435983 2.832231 2.526463 1.472218 0.000000 6 C 1.457591 2.439641 2.876425 2.468398 1.346967 7 H 4.047365 2.705008 2.139669 3.487772 4.665916 8 H 1.089378 2.133871 3.469813 3.959228 3.392016 9 H 2.130003 1.089811 2.187499 3.496771 3.921974 10 C 3.676057 2.442875 1.345339 2.486924 3.781747 11 C 4.214755 3.778918 2.485661 1.344334 2.439346 12 H 3.440693 3.922832 3.498392 2.186653 1.090707 13 H 2.184035 3.394806 3.963327 3.469568 2.134155 14 H 4.920185 4.223477 2.775815 2.144998 3.452277 15 S 4.992858 4.110362 3.257976 3.635396 4.690428 16 O 5.997922 4.922513 4.070005 4.695505 5.901103 17 O 5.058481 4.424256 3.389296 3.147535 4.087073 18 H 4.872972 4.661626 3.486408 2.138057 2.698329 19 H 4.603080 3.454357 2.145936 2.779156 4.226494 6 7 8 9 10 6 C 0.000000 7 H 4.882237 0.000000 8 H 2.183207 4.768103 0.000000 9 H 3.442449 2.441436 2.492449 0.000000 10 C 4.221249 1.080461 4.574176 2.639351 0.000000 11 C 3.673369 4.022777 5.301902 4.657329 2.942472 12 H 2.130620 5.615169 4.305180 5.012514 4.658855 13 H 1.088366 5.940632 2.457863 4.305854 5.307402 14 H 4.602316 3.727981 6.004271 4.928797 2.705170 15 S 5.250505 3.298784 5.829132 4.374679 2.910377 16 O 6.437489 3.314116 6.785427 4.932962 3.269651 17 O 4.911546 4.113364 5.998357 4.988538 3.386160 18 H 4.040504 5.103656 5.932068 5.612124 4.023441 19 H 4.925487 1.795948 5.562406 3.718527 1.080445 11 12 13 14 15 11 C 0.000000 12 H 2.633784 0.000000 13 H 4.570987 2.494498 0.000000 14 H 1.080825 3.714596 5.561264 0.000000 15 S 3.664662 5.302293 6.196636 3.373913 0.000000 16 O 4.620818 6.558518 7.431281 4.054812 1.411463 17 O 2.855590 4.444069 5.786179 2.716201 1.411911 18 H 1.081064 2.431095 4.760448 1.799439 4.417510 19 H 2.710228 4.930278 6.008486 2.097603 2.910761 16 17 18 19 16 O 0.000000 17 O 2.605939 0.000000 18 H 5.432256 3.347354 0.000000 19 H 3.080044 3.213549 3.734538 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7332007 0.6139717 0.5487245 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6173377240 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo irc.chk" B after Tr= -0.000487 0.000130 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115661181669E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-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=6.14D-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=6.41D-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=5.10D-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=2.27D-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 0.000063718 -0.000066034 -0.000143226 2 6 0.000018662 0.000039247 -0.000001626 3 6 -0.000221332 0.000102651 0.000216693 4 6 -0.000378729 0.000072669 0.000266384 5 6 -0.000364497 -0.000058943 0.000165427 6 6 -0.000130948 -0.000106260 -0.000025064 7 1 -0.000017156 0.000020171 0.000037143 8 1 0.000026242 -0.000003835 -0.000024362 9 1 0.000013795 0.000009438 -0.000005072 10 6 -0.000295034 0.000200934 0.000401232 11 6 -0.000575645 0.000129035 0.000435751 12 1 -0.000044001 -0.000012317 0.000022124 13 1 -0.000007484 -0.000016317 -0.000007920 14 1 -0.000052053 0.000017743 0.000044541 15 16 0.001137067 0.000057519 -0.000829969 16 8 -0.000075209 -0.000559779 -0.000157100 17 8 0.000998975 0.000147558 -0.000481220 18 1 -0.000061173 0.000004051 0.000046408 19 1 -0.000035199 0.000022469 0.000039859 ------------------------------------------------------------------- Cartesian Forces: Max 0.001137067 RMS 0.000295493 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 = 0.000000023 at pt 42 Maximum DWI gradient std dev = 0.007541630 at pt 95 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 = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 6.19063 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.744337 -1.169244 -0.506600 2 6 0 -1.623122 -1.550130 0.135881 3 6 0 -0.718901 -0.578562 0.774597 4 6 0 -1.077886 0.859052 0.657200 5 6 0 -2.320280 1.187910 -0.061129 6 6 0 -3.104115 0.239563 -0.609308 7 1 0 0.655108 -2.045802 1.507648 8 1 0 -3.417124 -1.891133 -0.968049 9 1 0 -1.344846 -2.600332 0.221591 10 6 0 0.381944 -1.004149 1.419985 11 6 0 -0.310942 1.843399 1.157022 12 1 0 -2.572467 2.246703 -0.131649 13 1 0 -4.021220 0.484988 -1.141524 14 1 0 0.620172 1.677617 1.680199 15 16 0 2.142695 -0.137899 -0.756222 16 8 0 3.233450 -0.831924 -0.190547 17 8 0 1.727843 1.210877 -0.787833 18 1 0 -0.551385 2.892492 1.056003 19 1 0 1.056507 -0.354211 1.958354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347212 0.000000 3 C 2.468352 1.472928 0.000000 4 C 2.871493 2.524522 1.486400 0.000000 5 C 2.436071 2.832262 2.526515 1.472307 0.000000 6 C 1.457644 2.439600 2.876416 2.468484 1.346944 7 H 4.047441 2.705137 2.139640 3.487794 4.665929 8 H 1.089358 2.133867 3.469879 3.959417 3.392060 9 H 2.129988 1.089820 2.187504 3.496907 3.922012 10 C 3.675951 2.442807 1.345180 2.486857 3.781645 11 C 4.214863 3.778966 2.485675 1.344234 2.439467 12 H 3.440759 3.922853 3.498445 2.186695 1.090695 13 H 2.184042 3.394753 3.963328 3.469661 2.134138 14 H 4.920023 4.223226 2.775531 2.144755 3.452288 15 S 5.000907 4.119663 3.275107 3.655655 4.707342 16 O 5.995633 4.920230 4.076368 4.708046 5.911040 17 O 5.073900 4.439074 3.410255 3.175534 4.112898 18 H 4.873239 4.661774 3.486469 2.138019 2.698625 19 H 4.602901 3.454279 2.145621 2.778604 4.226008 6 7 8 9 10 6 C 0.000000 7 H 4.882228 0.000000 8 H 2.183239 4.768236 0.000000 9 H 3.442444 2.441570 2.492497 0.000000 10 C 4.221073 1.080438 4.574097 2.639271 0.000000 11 C 3.673422 4.022696 5.301983 4.657332 2.942409 12 H 2.130592 5.615171 4.305194 5.012543 4.658771 13 H 1.088379 5.940627 2.457840 4.305840 5.307231 14 H 4.602190 3.727579 6.004077 4.928456 2.704871 15 S 5.262422 3.313325 5.833549 4.379799 2.930275 16 O 6.441132 3.317411 6.779127 4.925233 3.279415 17 O 4.931850 4.126252 6.010460 4.998567 3.404739 18 H 4.040758 5.103563 5.932311 5.612213 4.023355 19 H 4.925062 1.796034 5.562314 3.718589 1.080415 11 12 13 14 15 11 C 0.000000 12 H 2.633975 0.000000 13 H 4.571078 2.494468 0.000000 14 H 1.080819 3.714780 5.561205 0.000000 15 S 3.688683 5.320637 6.207278 3.398576 0.000000 16 O 4.640691 6.571917 7.434302 4.077586 1.411171 17 O 2.887766 4.471709 5.805492 2.745171 1.411488 18 H 1.081024 2.431529 4.760772 1.799468 4.441339 19 H 2.709528 4.929739 6.008062 2.096684 2.931812 16 17 18 19 16 O 0.000000 17 O 2.607037 0.000000 18 H 5.454368 3.379710 0.000000 19 H 3.095976 3.231368 3.733715 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7239593 0.6106884 0.5466069 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2740956592 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117076553525E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-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=6.40D-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=2.37D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.63D-08 Max=5.87D-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 0.000058554 -0.000061921 -0.000127531 2 6 0.000019035 0.000037229 0.000000082 3 6 -0.000205292 0.000095540 0.000200513 4 6 -0.000352740 0.000067498 0.000246453 5 6 -0.000338259 -0.000057034 0.000149476 6 6 -0.000122337 -0.000100677 -0.000021151 7 1 -0.000015512 0.000019048 0.000033743 8 1 0.000024386 -0.000003403 -0.000021623 9 1 0.000013063 0.000009218 -0.000004546 10 6 -0.000272720 0.000188112 0.000368744 11 6 -0.000538142 0.000118188 0.000402327 12 1 -0.000040708 -0.000011835 0.000019778 13 1 -0.000006974 -0.000015430 -0.000007028 14 1 -0.000049313 0.000016434 0.000041564 15 16 0.001061129 0.000053902 -0.000775497 16 8 -0.000088758 -0.000519029 -0.000149722 17 8 0.000944850 0.000139961 -0.000435177 18 1 -0.000056912 0.000003547 0.000042205 19 1 -0.000033348 0.000020653 0.000037391 ------------------------------------------------------------------- Cartesian Forces: Max 0.001061129 RMS 0.000275710 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 = 0.000000022 at pt 43 Maximum DWI gradient std dev = 0.008074848 at pt 95 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 = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 6.45981 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.743001 -1.170806 -0.509547 2 6 0 -1.622723 -1.549414 0.135839 3 6 0 -0.723526 -0.576283 0.779363 4 6 0 -1.086109 0.860608 0.662911 5 6 0 -2.328043 1.186818 -0.057589 6 6 0 -3.107211 0.237078 -0.609943 7 1 0 0.651020 -2.040782 1.516803 8 1 0 -3.411823 -1.893799 -0.974969 9 1 0 -1.341269 -2.598886 0.220203 10 6 0 0.375577 -0.999780 1.428779 11 6 0 -0.323485 1.846253 1.166533 12 1 0 -2.583765 2.244879 -0.126156 13 1 0 -4.023834 0.480604 -1.143884 14 1 0 0.607024 1.682071 1.691277 15 16 0 2.151598 -0.137158 -0.763263 16 8 0 3.232681 -0.841697 -0.192723 17 8 0 1.744424 1.213533 -0.795392 18 1 0 -0.567180 2.894767 1.067740 19 1 0 1.047950 -0.348109 1.967743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347179 0.000000 3 C 2.468406 1.472977 0.000000 4 C 2.871688 2.524671 1.486501 0.000000 5 C 2.436154 2.832287 2.526557 1.472390 0.000000 6 C 1.457691 2.439559 2.876401 2.468562 1.346924 7 H 4.047510 2.705257 2.139615 3.487810 4.665932 8 H 1.089339 2.133864 3.469938 3.959590 3.392103 9 H 2.129977 1.089828 2.187508 3.497027 3.922046 10 C 3.675852 2.442743 1.345034 2.486790 3.781542 11 C 4.214967 3.779008 2.485682 1.344145 2.439586 12 H 3.440821 3.922869 3.498487 2.186734 1.090683 13 H 2.184049 3.394701 3.963322 3.469746 2.134123 14 H 4.919879 4.222991 2.775268 2.144537 3.452307 15 S 5.008982 4.128965 3.292243 3.675903 4.724200 16 O 5.993118 4.917699 4.082520 4.720371 5.920708 17 O 5.089573 4.454070 3.431336 3.203610 4.138846 18 H 4.873491 4.661904 3.486516 2.137984 2.698906 19 H 4.602728 3.454200 2.145329 2.778092 4.225553 6 7 8 9 10 6 C 0.000000 7 H 4.882212 0.000000 8 H 2.183270 4.768358 0.000000 9 H 3.442438 2.441694 2.492545 0.000000 10 C 4.220902 1.080418 4.574022 2.639196 0.000000 11 C 3.673478 4.022610 5.302061 4.657326 2.942340 12 H 2.130566 5.615161 4.305208 5.012566 4.658684 13 H 1.088391 5.940614 2.457819 4.305826 5.307065 14 H 4.602083 3.727198 6.003903 4.928134 2.704588 15 S 5.274337 3.327795 5.838002 4.384910 2.950156 16 O 6.444537 3.320430 6.772611 4.917239 3.288967 17 O 4.952395 4.139123 6.022843 5.008739 3.423365 18 H 4.041001 5.103461 5.932539 5.612286 4.023262 19 H 4.924659 1.796118 5.562220 3.718637 1.080390 11 12 13 14 15 11 C 0.000000 12 H 2.634163 0.000000 13 H 4.571171 2.494441 0.000000 14 H 1.080814 3.714964 5.561161 0.000000 15 S 3.712690 5.338883 6.217915 3.423459 0.000000 16 O 4.660361 6.585015 7.437082 4.100357 1.410897 17 O 2.919885 4.499419 5.825069 2.774297 1.411094 18 H 1.080985 2.431945 4.761084 1.799496 4.465075 19 H 2.708874 4.929235 6.007660 2.095825 2.953123 16 17 18 19 16 O 0.000000 17 O 2.608081 0.000000 18 H 5.476210 3.411938 0.000000 19 H 3.111959 3.249418 3.732948 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7148526 0.6074376 0.5444915 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.9346539983 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118395898038E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-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=6.18D-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 0.000054032 -0.000058105 -0.000113773 2 6 0.000018548 0.000035025 0.000002409 3 6 -0.000191013 0.000088299 0.000186738 4 6 -0.000328312 0.000062285 0.000228152 5 6 -0.000313436 -0.000055198 0.000134881 6 6 -0.000113504 -0.000095141 -0.000018478 7 1 -0.000014215 0.000017908 0.000030944 8 1 0.000022715 -0.000002985 -0.000019221 9 1 0.000012254 0.000008932 -0.000003939 10 6 -0.000253612 0.000175280 0.000341201 11 6 -0.000502026 0.000107806 0.000370768 12 1 -0.000037606 -0.000011355 0.000017660 13 1 -0.000006378 -0.000014547 -0.000006342 14 1 -0.000046557 0.000015155 0.000038563 15 16 0.000992313 0.000052177 -0.000727149 16 8 -0.000101375 -0.000480322 -0.000143498 17 8 0.000892704 0.000132807 -0.000392428 18 1 -0.000052830 0.000003082 0.000038313 19 1 -0.000031702 0.000018896 0.000035199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000992313 RMS 0.000257513 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 = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.008699103 at pt 95 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 = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 6.72900 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.741681 -1.172381 -0.512375 2 6 0 -1.622315 -1.548703 0.135860 3 6 0 -0.728154 -0.574020 0.784135 4 6 0 -1.094325 0.862124 0.668571 5 6 0 -2.335748 1.185686 -0.054155 6 6 0 -3.110293 0.234557 -0.610564 7 1 0 0.646980 -2.035773 1.525852 8 1 0 -3.406568 -1.896474 -0.981666 9 1 0 -1.337684 -2.597431 0.218912 10 6 0 0.369217 -0.995431 1.437547 11 6 0 -0.336000 1.849065 1.175922 12 1 0 -2.594959 2.243003 -0.120885 13 1 0 -4.026431 0.476177 -1.146224 14 1 0 0.593805 1.686500 1.702405 15 16 0 2.160498 -0.136370 -0.770382 16 8 0 3.231649 -0.851481 -0.194920 17 8 0 1.761194 1.216282 -0.802695 18 1 0 -0.582877 2.896987 1.079171 19 1 0 1.039279 -0.342074 1.977305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347148 0.000000 3 C 2.468454 1.473021 0.000000 4 C 2.871869 2.524805 1.486589 0.000000 5 C 2.436232 2.832309 2.526589 1.472465 0.000000 6 C 1.457735 2.439517 2.876381 2.468634 1.346906 7 H 4.047572 2.705368 2.139593 3.487820 4.665928 8 H 1.089320 2.133862 3.469991 3.959749 3.392144 9 H 2.129967 1.089837 2.187509 3.497133 3.922075 10 C 3.675758 2.442683 1.344900 2.486723 3.781438 11 C 4.215067 3.779042 2.485683 1.344066 2.439704 12 H 3.440877 3.922880 3.498519 2.186771 1.090671 13 H 2.184053 3.394650 3.963310 3.469824 2.134110 14 H 4.919749 4.222771 2.775022 2.144340 3.452333 15 S 5.017096 4.138313 3.309437 3.696140 4.740996 16 O 5.990362 4.914927 4.088469 4.732454 5.930074 17 O 5.105476 4.469246 3.452545 3.231724 4.164875 18 H 4.873726 4.662019 3.486551 2.137951 2.699173 19 H 4.602562 3.454121 2.145057 2.777614 4.225125 6 7 8 9 10 6 C 0.000000 7 H 4.882189 0.000000 8 H 2.183298 4.768470 0.000000 9 H 3.442431 2.441811 2.492591 0.000000 10 C 4.220736 1.080399 4.573950 2.639126 0.000000 11 C 3.673536 4.022520 5.302135 4.657313 2.942266 12 H 2.130542 5.615143 4.305220 5.012584 4.658594 13 H 1.088403 5.940594 2.457800 4.305813 5.306903 14 H 4.601990 3.726838 6.003743 4.927826 2.704319 15 S 5.286243 3.342328 5.842502 4.390080 2.970122 16 O 6.447672 3.323270 6.765863 4.909013 3.298362 17 O 4.973136 4.152044 6.035482 5.019077 3.442086 18 H 4.041233 5.103351 5.932752 5.612344 4.023162 19 H 4.924278 1.796198 5.562124 3.718673 1.080369 11 12 13 14 15 11 C 0.000000 12 H 2.634349 0.000000 13 H 4.571265 2.494414 0.000000 14 H 1.080810 3.715145 5.561129 0.000000 15 S 3.736649 5.357017 6.228528 3.448486 0.000000 16 O 4.679773 6.597778 7.439582 4.123034 1.410640 17 O 2.951874 4.527150 5.844858 2.803467 1.410729 18 H 1.080949 2.432345 4.761382 1.799522 4.488676 19 H 2.708264 4.928763 6.007277 2.095025 2.974765 16 17 18 19 16 O 0.000000 17 O 2.609075 0.000000 18 H 5.497721 3.443960 0.000000 19 H 3.128026 3.267726 3.732231 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7058600 0.6042193 0.5423807 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.5989562277 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo irc.chk" B after Tr= -0.000487 0.000124 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119626257190E-01 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-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=6.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-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 0.000050057 -0.000054579 -0.000101701 2 6 0.000017382 0.000032658 0.000005156 3 6 -0.000178292 0.000080975 0.000175031 4 6 -0.000305339 0.000057034 0.000211218 5 6 -0.000290021 -0.000053454 0.000121558 6 6 -0.000104631 -0.000089695 -0.000016745 7 1 -0.000013227 0.000016753 0.000028666 8 1 0.000021214 -0.000002579 -0.000017110 9 1 0.000011397 0.000008590 -0.000003278 10 6 -0.000237430 0.000162504 0.000318020 11 6 -0.000467134 0.000097955 0.000340701 12 1 -0.000034687 -0.000010881 0.000015752 13 1 -0.000005724 -0.000013675 -0.000005813 14 1 -0.000043778 0.000013922 0.000035560 15 16 0.000929969 0.000052017 -0.000684052 16 8 -0.000113154 -0.000443562 -0.000138436 17 8 0.000842550 0.000126152 -0.000352468 18 1 -0.000048906 0.000002668 0.000034676 19 1 -0.000030245 0.000017196 0.000033266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000929969 RMS 0.000240749 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 = 0.000000018 at pt 47 Maximum DWI gradient std dev = 0.009422735 at pt 95 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 = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 6.99818 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.740375 -1.173970 -0.515094 2 6 0 -1.621916 -1.548008 0.135965 3 6 0 -0.732801 -0.571789 0.788941 4 6 0 -1.102521 0.863590 0.674179 5 6 0 -2.343381 1.184513 -0.050828 6 6 0 -3.113344 0.232005 -0.611187 7 1 0 0.642924 -2.030806 1.534886 8 1 0 -3.401350 -1.899154 -0.988166 9 1 0 -1.334122 -2.595980 0.217752 10 6 0 0.362823 -0.991126 1.446352 11 6 0 -0.348449 1.851822 1.185155 12 1 0 -2.606029 2.241076 -0.115831 13 1 0 -4.028984 0.471720 -1.148574 14 1 0 0.580573 1.690885 1.713509 15 16 0 2.169406 -0.135515 -0.777600 16 8 0 3.230341 -0.861267 -0.197153 17 8 0 1.778133 1.219132 -0.809718 18 1 0 -0.598427 2.899143 1.090259 19 1 0 1.030464 -0.336129 1.987085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347120 0.000000 3 C 2.468498 1.473061 0.000000 4 C 2.872035 2.524926 1.486666 0.000000 5 C 2.436306 2.832326 2.526614 1.472535 0.000000 6 C 1.457774 2.439475 2.876357 2.468699 1.346891 7 H 4.047628 2.705471 2.139575 3.487825 4.665916 8 H 1.089302 2.133861 3.470039 3.959895 3.392183 9 H 2.129959 1.089845 2.187509 3.497227 3.922100 10 C 3.675669 2.442626 1.344777 2.486656 3.781335 11 C 4.215160 3.779069 2.485679 1.343996 2.439818 12 H 3.440930 3.922886 3.498544 2.186806 1.090659 13 H 2.184057 3.394601 3.963294 3.469895 2.134098 14 H 4.919629 4.222561 2.774791 2.144161 3.452362 15 S 5.025261 4.147754 3.326739 3.716367 4.757723 16 O 5.987347 4.911923 4.094224 4.744265 5.939109 17 O 5.121587 4.484609 3.473888 3.259835 4.190942 18 H 4.873945 4.662119 3.486576 2.137921 2.699426 19 H 4.602402 3.454043 2.144805 2.777170 4.224722 6 7 8 9 10 6 C 0.000000 7 H 4.882160 0.000000 8 H 2.183324 4.768572 0.000000 9 H 3.442423 2.441920 2.492637 0.000000 10 C 4.220575 1.080383 4.573882 2.639060 0.000000 11 C 3.673595 4.022428 5.302203 4.657292 2.942191 12 H 2.130519 5.615117 4.305231 5.012598 4.658501 13 H 1.088414 5.940565 2.457784 4.305800 5.306744 14 H 4.601908 3.726496 6.003594 4.927530 2.704066 15 S 5.298133 3.357063 5.847058 4.395376 2.990281 16 O 6.450504 3.326035 6.758865 4.900582 3.307663 17 O 4.994034 4.165088 6.048355 5.029604 3.460953 18 H 4.041454 5.103238 5.932949 5.612387 4.023058 19 H 4.923915 1.796274 5.562027 3.718701 1.080351 11 12 13 14 15 11 C 0.000000 12 H 2.634531 0.000000 13 H 4.571358 2.494390 0.000000 14 H 1.080805 3.715323 5.561105 0.000000 15 S 3.760520 5.375026 6.239102 3.473579 0.000000 16 O 4.698869 6.610171 7.441764 4.145525 1.410397 17 O 2.983650 4.554857 5.864815 2.832556 1.410388 18 H 1.080914 2.432729 4.761667 1.799547 4.512089 19 H 2.707697 4.928319 6.006912 2.094285 2.996818 16 17 18 19 16 O 0.000000 17 O 2.610020 0.000000 18 H 5.518838 3.475684 0.000000 19 H 3.144221 3.286328 3.731563 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6969621 0.6010335 0.5402764 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2669353367 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120774071909E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-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=4.89D-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 0.000046536 -0.000051339 -0.000091088 2 6 0.000015703 0.000030167 0.000008149 3 6 -0.000166951 0.000073594 0.000165101 4 6 -0.000283737 0.000051762 0.000195421 5 6 -0.000267987 -0.000051810 0.000109399 6 6 -0.000095903 -0.000084395 -0.000015659 7 1 -0.000012511 0.000015583 0.000026844 8 1 0.000019867 -0.000002186 -0.000015255 9 1 0.000010519 0.000008200 -0.000002602 10 6 -0.000223902 0.000149866 0.000298657 11 6 -0.000433383 0.000088695 0.000311913 12 1 -0.000031948 -0.000010417 0.000014033 13 1 -0.000005045 -0.000012822 -0.000005399 14 1 -0.000040989 0.000012745 0.000032586 15 16 0.000873538 0.000053103 -0.000645451 16 8 -0.000124178 -0.000408665 -0.000134518 17 8 0.000794481 0.000120047 -0.000314965 18 1 -0.000045126 0.000002316 0.000031246 19 1 -0.000028983 0.000015555 0.000031588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000873538 RMS 0.000225301 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 57 Maximum DWI gradient std dev = 0.010258524 at pt 95 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 = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 7.26736 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.739080 -1.175573 -0.517713 2 6 0 -1.621542 -1.547338 0.136170 3 6 0 -0.737480 -0.569606 0.793807 4 6 0 -1.110683 0.864996 0.679730 5 6 0 -2.350929 1.183297 -0.047609 6 6 0 -3.116348 0.229426 -0.611827 7 1 0 0.638784 -2.025909 1.543999 8 1 0 -3.396166 -1.901836 -0.994492 9 1 0 -1.330615 -2.594547 0.216750 10 6 0 0.356352 -0.986894 1.455259 11 6 0 -0.360791 1.854514 1.194194 12 1 0 -2.616955 2.239101 -0.110993 13 1 0 -4.031471 0.467242 -1.150956 14 1 0 0.567387 1.695206 1.724509 15 16 0 2.178335 -0.134571 -0.784941 16 8 0 3.228743 -0.871045 -0.199435 17 8 0 1.795219 1.222090 -0.816432 18 1 0 -0.613772 2.901227 1.100955 19 1 0 1.021472 -0.330303 1.997135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347095 0.000000 3 C 2.468538 1.473096 0.000000 4 C 2.872188 2.525033 1.486733 0.000000 5 C 2.436375 2.832340 2.526632 1.472599 0.000000 6 C 1.457810 2.439434 2.876330 2.468757 1.346877 7 H 4.047677 2.705565 2.139558 3.487825 4.665898 8 H 1.089284 2.133860 3.470081 3.960027 3.392220 9 H 2.129953 1.089853 2.187508 3.497308 3.922121 10 C 3.675584 2.442572 1.344662 2.486591 3.781232 11 C 4.215247 3.779087 2.485671 1.343933 2.439929 12 H 3.440979 3.922889 3.498560 2.186838 1.090646 13 H 2.184059 3.394553 3.963273 3.469960 2.134088 14 H 4.919517 4.222360 2.774573 2.143999 3.452394 15 S 5.033494 4.157333 3.344201 3.736580 4.774376 16 O 5.984058 4.908693 4.099795 4.755774 5.947783 17 O 5.137887 4.500160 3.495370 3.287899 4.217006 18 H 4.874148 4.662204 3.486592 2.137893 2.699666 19 H 4.602248 3.453967 2.144569 2.776757 4.224340 6 7 8 9 10 6 C 0.000000 7 H 4.882124 0.000000 8 H 2.183348 4.768664 0.000000 9 H 3.442413 2.442022 2.492682 0.000000 10 C 4.220418 1.080368 4.573816 2.638998 0.000000 11 C 3.673651 4.022337 5.302265 4.657263 2.942116 12 H 2.130498 5.615082 4.305241 5.012609 4.658406 13 H 1.088424 5.940528 2.457768 4.305787 5.306587 14 H 4.601835 3.726174 6.003452 4.927243 2.703829 15 S 5.310003 3.372142 5.851684 4.400863 3.010743 16 O 6.453006 3.328838 6.751598 4.891974 3.316935 17 O 5.015051 4.178334 6.061444 5.040340 3.480018 18 H 4.041662 5.103122 5.933130 5.612416 4.022954 19 H 4.923569 1.796347 5.561931 3.718721 1.080336 11 12 13 14 15 11 C 0.000000 12 H 2.634709 0.000000 13 H 4.571448 2.494367 0.000000 14 H 1.080800 3.715497 5.561087 0.000000 15 S 3.784256 5.392896 6.249627 3.498654 0.000000 16 O 4.717587 6.622161 7.443596 4.167736 1.410167 17 O 3.015121 4.582492 5.884898 2.861431 1.410071 18 H 1.080880 2.433098 4.761938 1.799568 4.535255 19 H 2.707174 4.927899 6.006562 2.093610 3.019370 16 17 18 19 16 O 0.000000 17 O 2.610918 0.000000 18 H 5.539492 3.507009 0.000000 19 H 3.160596 3.305264 3.730945 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6881410 0.5978805 0.5381804 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9385259750 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121845379702E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-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=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-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=5.45D-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 0.000043392 -0.000048385 -0.000081729 2 6 0.000013661 0.000027581 0.000011230 3 6 -0.000156806 0.000066201 0.000156691 4 6 -0.000263446 0.000046504 0.000180608 5 6 -0.000247320 -0.000050265 0.000098322 6 6 -0.000087464 -0.000079295 -0.000015022 7 1 -0.000012038 0.000014401 0.000025416 8 1 0.000018653 -0.000001809 -0.000013615 9 1 0.000009636 0.000007773 -0.000001928 10 6 -0.000212794 0.000137458 0.000282627 11 6 -0.000400769 0.000080065 0.000284279 12 1 -0.000029387 -0.000009962 0.000012490 13 1 -0.000004369 -0.000011996 -0.000005061 14 1 -0.000038200 0.000011634 0.000029674 15 16 0.000822543 0.000055178 -0.000610668 16 8 -0.000134521 -0.000375588 -0.000131712 17 8 0.000748629 0.000114502 -0.000279749 18 1 -0.000041491 0.000002031 0.000028004 19 1 -0.000027909 0.000013973 0.000030142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000822543 RMS 0.000211089 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 = 0.000000016 at pt 61 Maximum DWI gradient std dev = 0.011214725 at pt 95 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 = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 7.53654 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.737794 -1.177192 -0.520240 2 6 0 -1.621207 -1.546705 0.136489 3 6 0 -0.742207 -0.567488 0.798758 4 6 0 -1.118794 0.866332 0.685216 5 6 0 -2.358377 1.182037 -0.044500 6 6 0 -3.119294 0.226822 -0.612492 7 1 0 0.634491 -2.021115 1.553287 8 1 0 -3.391012 -1.904515 -1.000666 9 1 0 -1.327189 -2.593146 0.215929 10 6 0 0.349759 -0.982761 1.464332 11 6 0 -0.372982 1.857129 1.202990 12 1 0 -2.627717 2.237078 -0.106366 13 1 0 -4.033874 0.462753 -1.153387 14 1 0 0.554313 1.699446 1.735325 15 16 0 2.187295 -0.133516 -0.792424 16 8 0 3.226840 -0.880808 -0.201782 17 8 0 1.812432 1.225166 -0.822806 18 1 0 -0.628852 2.903234 1.111202 19 1 0 1.012262 -0.324624 2.007513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347071 0.000000 3 C 2.468575 1.473128 0.000000 4 C 2.872329 2.525128 1.486792 0.000000 5 C 2.436441 2.832351 2.526644 1.472658 0.000000 6 C 1.457843 2.439393 2.876299 2.468810 1.346865 7 H 4.047719 2.705652 2.139543 3.487823 4.665873 8 H 1.089266 2.133860 3.470120 3.960147 3.392254 9 H 2.129948 1.089860 2.187506 3.497377 3.922140 10 C 3.675502 2.442521 1.344556 2.486527 3.781128 11 C 4.215325 3.779098 2.485659 1.343877 2.440036 12 H 3.441024 3.922889 3.498570 2.186869 1.090634 13 H 2.184060 3.394506 3.963248 3.470019 2.134078 14 H 4.919409 4.222163 2.774367 2.143850 3.452427 15 S 5.041810 4.167094 3.361871 3.756773 4.790951 16 O 5.980479 4.905243 4.105190 4.766949 5.956066 17 O 5.154360 4.515905 3.516996 3.315868 4.243026 18 H 4.874332 4.662274 3.486601 2.137867 2.699893 19 H 4.602100 3.453892 2.144350 2.776372 4.223978 6 7 8 9 10 6 C 0.000000 7 H 4.882082 0.000000 8 H 2.183370 4.768746 0.000000 9 H 3.442404 2.442117 2.492726 0.000000 10 C 4.220263 1.080354 4.573752 2.638940 0.000000 11 C 3.673705 4.022249 5.302317 4.657225 2.942045 12 H 2.130479 5.615039 4.305251 5.012616 4.658307 13 H 1.088434 5.940481 2.457754 4.305774 5.306431 14 H 4.601766 3.725875 6.003313 4.926962 2.703611 15 S 5.321852 3.387712 5.856390 4.406604 3.031618 16 O 6.455149 3.331793 6.744046 4.883213 3.326249 17 O 5.036154 4.191862 6.074731 5.051307 3.499337 18 H 4.041857 5.103008 5.933293 5.612431 4.022852 19 H 4.923238 1.796417 5.561836 3.718736 1.080324 11 12 13 14 15 11 C 0.000000 12 H 2.634883 0.000000 13 H 4.571535 2.494346 0.000000 14 H 1.080795 3.715668 5.561072 0.000000 15 S 3.807803 5.410613 6.260094 3.523620 0.000000 16 O 4.735863 6.633714 7.445044 4.189570 1.409949 17 O 3.046188 4.610009 5.905070 2.889955 1.409774 18 H 1.080847 2.433454 4.762194 1.799587 4.558106 19 H 2.706696 4.927499 6.006225 2.093003 3.042511 16 17 18 19 16 O 0.000000 17 O 2.611771 0.000000 18 H 5.559610 3.537820 0.000000 19 H 3.177213 3.324580 3.730375 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6793809 0.5947606 0.5360945 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6136785656 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122845962463E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-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=5.41D-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 0.000040553 -0.000045717 -0.000073447 2 6 0.000011366 0.000024929 0.000014280 3 6 -0.000147700 0.000058848 0.000149603 4 6 -0.000244420 0.000041293 0.000166663 5 6 -0.000228008 -0.000048818 0.000088255 6 6 -0.000079436 -0.000074440 -0.000014658 7 1 -0.000011772 0.000013217 0.000024327 8 1 0.000017562 -0.000001451 -0.000012169 9 1 0.000008775 0.000007318 -0.000001288 10 6 -0.000203878 0.000125365 0.000269462 11 6 -0.000369334 0.000072091 0.000257785 12 1 -0.000026999 -0.000009521 0.000011109 13 1 -0.000003720 -0.000011204 -0.000004770 14 1 -0.000035436 0.000010596 0.000026856 15 16 0.000776555 0.000058006 -0.000579115 16 8 -0.000144249 -0.000344291 -0.000129963 17 8 0.000705155 0.000109504 -0.000246761 18 1 -0.000037998 0.000001817 0.000024930 19 1 -0.000027015 0.000012456 0.000028902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000776555 RMS 0.000198050 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 = 0.000000014 at pt 74 Maximum DWI gradient std dev = 0.012305968 at pt 143 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 = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 7.80572 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.736519 -1.178828 -0.522680 2 6 0 -1.620926 -1.546120 0.136934 3 6 0 -0.746996 -0.565454 0.803816 4 6 0 -1.126837 0.867589 0.690629 5 6 0 -2.365711 1.180731 -0.041502 6 6 0 -3.122171 0.224196 -0.613189 7 1 0 0.629974 -2.016457 1.562843 8 1 0 -3.385885 -1.907187 -1.006705 9 1 0 -1.323870 -2.591791 0.215306 10 6 0 0.342997 -0.978756 1.473638 11 6 0 -0.384971 1.859657 1.211497 12 1 0 -2.638297 2.235008 -0.101947 13 1 0 -4.036181 0.458263 -1.155873 14 1 0 0.541416 1.703590 1.745873 15 16 0 2.196297 -0.132328 -0.800064 16 8 0 3.224619 -0.890543 -0.204213 17 8 0 1.829751 1.228369 -0.828810 18 1 0 -0.643599 2.905158 1.120939 19 1 0 1.002792 -0.319124 2.018278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347050 0.000000 3 C 2.468607 1.473157 0.000000 4 C 2.872458 2.525211 1.486842 0.000000 5 C 2.436504 2.832359 2.526650 1.472712 0.000000 6 C 1.457874 2.439352 2.876266 2.468856 1.346854 7 H 4.047753 2.705732 2.139528 3.487816 4.665840 8 H 1.089249 2.133860 3.470154 3.960255 3.392287 9 H 2.129945 1.089868 2.187503 3.497436 3.922155 10 C 3.675423 2.442472 1.344457 2.486464 3.781023 11 C 4.215393 3.779099 2.485644 1.343826 2.440139 12 H 3.441066 3.922886 3.498573 2.186898 1.090622 13 H 2.184060 3.394459 3.963220 3.470072 2.134070 14 H 4.919302 4.221969 2.774173 2.143714 3.452460 15 S 5.050226 4.177076 3.379794 3.776932 4.807438 16 O 5.976596 4.901578 4.110417 4.777754 5.963928 17 O 5.170990 4.531846 3.538770 3.343691 4.268961 18 H 4.874499 4.662329 3.486603 2.137844 2.700109 19 H 4.601957 3.453820 2.144145 2.776015 4.223632 6 7 8 9 10 6 C 0.000000 7 H 4.882032 0.000000 8 H 2.183391 4.768819 0.000000 9 H 3.442394 2.442205 2.492769 0.000000 10 C 4.220110 1.080341 4.573690 2.638886 0.000000 11 C 3.673755 4.022166 5.302360 4.657179 2.941980 12 H 2.130461 5.614987 4.305259 5.012619 4.658204 13 H 1.088442 5.940425 2.457740 4.305762 5.306274 14 H 4.601701 3.725600 6.003173 4.926685 2.703417 15 S 5.333679 3.403916 5.861193 4.412653 3.053012 16 O 6.456907 3.335019 6.736194 4.874319 3.335672 17 O 5.057310 4.205755 6.088203 5.062521 3.518964 18 H 4.042038 5.102898 5.933436 5.612431 4.022755 19 H 4.922920 1.796485 5.561740 3.718747 1.080314 11 12 13 14 15 11 C 0.000000 12 H 2.635053 0.000000 13 H 4.571617 2.494326 0.000000 14 H 1.080790 3.715834 5.561058 0.000000 15 S 3.831099 5.428162 6.270500 3.548383 0.000000 16 O 4.753627 6.644795 7.446082 4.210930 1.409743 17 O 3.076746 4.637360 5.925300 2.917985 1.409496 18 H 1.080816 2.433798 4.762434 1.799603 4.580565 19 H 2.706264 4.927116 6.005898 2.092473 3.066333 16 17 18 19 16 O 0.000000 17 O 2.612579 0.000000 18 H 5.579111 3.567997 0.000000 19 H 3.194135 3.344324 3.729855 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6706688 0.5916747 0.5340206 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.2923758322 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo irc.chk" B after Tr= -0.000481 0.000103 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123781437941E-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=2.27D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.38D-08 Max=5.50D-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 0.000037972 -0.000043327 -0.000066100 2 6 0.000008957 0.000022262 0.000017207 3 6 -0.000139503 0.000051580 0.000143632 4 6 -0.000226634 0.000036157 0.000153546 5 6 -0.000210022 -0.000047462 0.000079111 6 6 -0.000071925 -0.000069877 -0.000014428 7 1 -0.000011686 0.000012038 0.000023520 8 1 0.000016575 -0.000001114 -0.000010887 9 1 0.000007938 0.000006848 -0.000000678 10 6 -0.000196912 0.000113694 0.000258723 11 6 -0.000339153 0.000064788 0.000232452 12 1 -0.000024780 -0.000009089 0.000009872 13 1 -0.000003110 -0.000010452 -0.000004516 14 1 -0.000032717 0.000009637 0.000024156 15 16 0.000735116 0.000061400 -0.000550256 16 8 -0.000153394 -0.000314765 -0.000129211 17 8 0.000664240 0.000105011 -0.000216014 18 1 -0.000034663 0.000001667 0.000022027 19 1 -0.000026297 0.000011004 0.000027845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735116 RMS 0.000186133 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 63 Maximum DWI gradient std dev = 0.013531175 at pt 143 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 = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 8.07490 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.735256 -1.180483 -0.525039 2 6 0 -1.620713 -1.545593 0.137515 3 6 0 -0.751859 -0.563519 0.809000 4 6 0 -1.134792 0.868756 0.695954 5 6 0 -2.372915 1.179377 -0.038617 6 6 0 -3.124970 0.221551 -0.613921 7 1 0 0.625162 -2.011970 1.572754 8 1 0 -3.380787 -1.909850 -1.012623 9 1 0 -1.320680 -2.590496 0.214894 10 6 0 0.336022 -0.974909 1.483233 11 6 0 -0.396707 1.862088 1.219661 12 1 0 -2.648673 2.232891 -0.097736 13 1 0 -4.038380 0.453779 -1.158419 14 1 0 0.528765 1.707622 1.756073 15 16 0 2.205347 -0.130986 -0.807872 16 8 0 3.222066 -0.900241 -0.206747 17 8 0 1.847155 1.231710 -0.834416 18 1 0 -0.657944 2.906994 1.130098 19 1 0 0.993022 -0.313833 2.029486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347030 0.000000 3 C 2.468637 1.473184 0.000000 4 C 2.872575 2.525283 1.486886 0.000000 5 C 2.436563 2.832365 2.526651 1.472762 0.000000 6 C 1.457902 2.439312 2.876230 2.468897 1.346845 7 H 4.047779 2.705804 2.139513 3.487807 4.665799 8 H 1.089231 2.133860 3.470184 3.960350 3.392317 9 H 2.129944 1.089875 2.187499 3.497484 3.922168 10 C 3.675346 2.442427 1.344365 2.486404 3.780915 11 C 4.215451 3.779090 2.485628 1.343781 2.440237 12 H 3.441106 3.922880 3.498569 2.186925 1.090609 13 H 2.184059 3.394414 3.963187 3.470119 2.134062 14 H 4.919192 4.221776 2.773991 2.143588 3.452492 15 S 5.058754 4.187314 3.398003 3.797039 4.823825 16 O 5.972397 4.897703 4.115483 4.788155 5.971339 17 O 5.187763 4.547985 3.560694 3.371317 4.294767 18 H 4.874646 4.662369 3.486601 2.137822 2.700312 19 H 4.601818 3.453751 2.143953 2.775683 4.223299 6 7 8 9 10 6 C 0.000000 7 H 4.881972 0.000000 8 H 2.183409 4.768881 0.000000 9 H 3.442383 2.442289 2.492813 0.000000 10 C 4.219957 1.080329 4.573629 2.638838 0.000000 11 C 3.673799 4.022091 5.302390 4.657122 2.941924 12 H 2.130445 5.614924 4.305266 5.012620 4.658095 13 H 1.088450 5.940357 2.457728 4.305750 5.306116 14 H 4.601636 3.725353 6.003030 4.926407 2.703250 15 S 5.345481 3.420886 5.866103 4.419061 3.075019 16 O 6.458256 3.338633 6.728031 4.865314 3.345274 17 O 5.078490 4.220094 6.101847 5.074001 3.538953 18 H 4.042206 5.102794 5.933558 5.612416 4.022667 19 H 4.922610 1.796550 5.561645 3.718756 1.080306 11 12 13 14 15 11 C 0.000000 12 H 2.635218 0.000000 13 H 4.571693 2.494308 0.000000 14 H 1.080785 3.715996 5.561042 0.000000 15 S 3.854078 5.445522 6.280840 3.572844 0.000000 16 O 4.770809 6.655371 7.446685 4.231723 1.409547 17 O 3.106690 4.664496 5.945559 2.945382 1.409236 18 H 1.080785 2.434131 4.762659 1.799616 4.602551 19 H 2.705882 4.926745 6.005577 2.092025 3.090916 16 17 18 19 16 O 0.000000 17 O 2.613343 0.000000 18 H 5.597916 3.597417 0.000000 19 H 3.211425 3.364548 3.729386 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6619949 0.5886239 0.5319605 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.9746427212 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo irc.chk" B after Tr= -0.000479 0.000095 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124657293763E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-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=5.43D-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 0.000035615 -0.000041210 -0.000059563 2 6 0.000006499 0.000019603 0.000019960 3 6 -0.000132056 0.000044467 0.000138633 4 6 -0.000210048 0.000031150 0.000141208 5 6 -0.000193350 -0.000046187 0.000070846 6 6 -0.000064981 -0.000065637 -0.000014264 7 1 -0.000011749 0.000010878 0.000022941 8 1 0.000015682 -0.000000805 -0.000009749 9 1 0.000007144 0.000006368 -0.000000119 10 6 -0.000191661 0.000102543 0.000249970 11 6 -0.000310338 0.000058143 0.000208360 12 1 -0.000022728 -0.000008667 0.000008769 13 1 -0.000002553 -0.000009745 -0.000004282 14 1 -0.000030067 0.000008756 0.000021598 15 16 0.000697794 0.000065180 -0.000523613 16 8 -0.000161992 -0.000286985 -0.000129363 17 8 0.000626022 0.000100949 -0.000187556 18 1 -0.000031490 0.000001575 0.000019290 19 1 -0.000025740 0.000009623 0.000026933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000697794 RMS 0.000175287 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 = 0.000000013 at pt 81 Maximum DWI gradient std dev = 0.014897265 at pt 143 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 = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 8.34407 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.734006 -1.182160 -0.527319 2 6 0 -1.620577 -1.545136 0.138237 3 6 0 -0.756805 -0.561702 0.814326 4 6 0 -1.142639 0.869826 0.701178 5 6 0 -2.379975 1.177973 -0.035849 6 6 0 -3.127683 0.218889 -0.614690 7 1 0 0.619992 -2.007684 1.583098 8 1 0 -3.375719 -1.912501 -1.018430 9 1 0 -1.317640 -2.589274 0.214703 10 6 0 0.328795 -0.971246 1.493170 11 6 0 -0.408140 1.864413 1.227432 12 1 0 -2.658823 2.230729 -0.093730 13 1 0 -4.040465 0.449310 -1.161019 14 1 0 0.516424 1.711527 1.765847 15 16 0 2.214448 -0.129470 -0.815850 16 8 0 3.219169 -0.909889 -0.209403 17 8 0 1.864624 1.235198 -0.839599 18 1 0 -0.671815 2.908739 1.138615 19 1 0 0.982911 -0.308784 2.041186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347011 0.000000 3 C 2.468664 1.473208 0.000000 4 C 2.872681 2.525345 1.486923 0.000000 5 C 2.436618 2.832369 2.526647 1.472808 0.000000 6 C 1.457928 2.439273 2.876191 2.468933 1.346836 7 H 4.047796 2.705868 2.139497 3.487795 4.665748 8 H 1.089213 2.133861 3.470211 3.960434 3.392345 9 H 2.129944 1.089882 2.187495 3.497522 3.922179 10 C 3.675270 2.442385 1.344278 2.486346 3.780804 11 C 4.215496 3.779070 2.485610 1.343740 2.440330 12 H 3.441143 3.922871 3.498558 2.186950 1.090597 13 H 2.184057 3.394369 3.963150 3.470160 2.134054 14 H 4.919078 4.221581 2.773820 2.143472 3.452524 15 S 5.067406 4.197833 3.416525 3.817067 4.840096 16 O 5.967872 4.893622 4.120392 4.798116 5.978269 17 O 5.204665 4.564323 3.582766 3.398694 4.320407 18 H 4.874774 4.662393 3.486595 2.137801 2.700505 19 H 4.601682 3.453684 2.143774 2.775375 4.222976 6 7 8 9 10 6 C 0.000000 7 H 4.881903 0.000000 8 H 2.183426 4.768933 0.000000 9 H 3.442373 2.442370 2.492856 0.000000 10 C 4.219803 1.080317 4.573568 2.638795 0.000000 11 C 3.673838 4.022026 5.302406 4.657053 2.941880 12 H 2.130430 5.614849 4.305272 5.012618 4.657978 13 H 1.088458 5.940275 2.457716 4.305739 5.305953 14 H 4.601571 3.725138 6.002880 4.926128 2.703115 15 S 5.357255 3.438739 5.871133 4.425869 3.097716 16 O 6.459174 3.342743 6.719547 4.856216 3.355113 17 O 5.099667 4.234956 6.115651 5.085759 3.559351 18 H 4.042359 5.102700 5.933658 5.612384 4.022589 19 H 4.922307 1.796613 5.561549 3.718765 1.080299 11 12 13 14 15 11 C 0.000000 12 H 2.635381 0.000000 13 H 4.571762 2.494293 0.000000 14 H 1.080780 3.716153 5.561024 0.000000 15 S 3.876666 5.462670 6.291110 3.596903 0.000000 16 O 4.787339 6.665407 7.446831 4.251854 1.409360 17 O 3.135918 4.691373 5.965821 2.972016 1.408993 18 H 1.080755 2.434455 4.762868 1.799625 4.623977 19 H 2.705551 4.926380 6.005260 2.091669 3.116326 16 17 18 19 16 O 0.000000 17 O 2.614065 0.000000 18 H 5.615945 3.625961 0.000000 19 H 3.229137 3.385295 3.728969 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6533534 0.5856103 0.5299166 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.6605616474 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125478864417E-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=1.11D-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 0.000033452 -0.000039356 -0.000053723 2 6 0.000004067 0.000016988 0.000022502 3 6 -0.000125222 0.000037577 0.000134452 4 6 -0.000194631 0.000026318 0.000129647 5 6 -0.000177948 -0.000044983 0.000063398 6 6 -0.000058637 -0.000061745 -0.000014107 7 1 -0.000011925 0.000009758 0.000022533 8 1 0.000014876 -0.000000523 -0.000008740 9 1 0.000006400 0.000005889 0.000000386 10 6 -0.000187867 0.000092008 0.000242758 11 6 -0.000282999 0.000052131 0.000185579 12 1 -0.000020838 -0.000008256 0.000007788 13 1 -0.000002058 -0.000009088 -0.000004061 14 1 -0.000027506 0.000007953 0.000019199 15 16 0.000664080 0.000069166 -0.000498733 16 8 -0.000170027 -0.000260939 -0.000130305 17 8 0.000590600 0.000097258 -0.000161440 18 1 -0.000028492 0.000001523 0.000016726 19 1 -0.000025326 0.000008320 0.000026141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664080 RMS 0.000165450 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 = 0.000000013 at pt 85 Maximum DWI gradient std dev = 0.016402102 at pt 143 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 = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 8.61324 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.732772 -1.183859 -0.529520 2 6 0 -1.620528 -1.544757 0.139107 3 6 0 -0.761842 -0.560016 0.819803 4 6 0 -1.150357 0.870790 0.706287 5 6 0 -2.386877 1.176519 -0.033197 6 6 0 -3.130306 0.216212 -0.615494 7 1 0 0.614408 -2.003630 1.593938 8 1 0 -3.370686 -1.915137 -1.024136 9 1 0 -1.314764 -2.588140 0.214737 10 6 0 0.321282 -0.967793 1.503489 11 6 0 -0.419219 1.866625 1.234762 12 1 0 -2.668730 2.228524 -0.089928 13 1 0 -4.042435 0.444863 -1.163669 14 1 0 0.504458 1.715295 1.775126 15 16 0 2.223599 -0.127764 -0.823993 16 8 0 3.215919 -0.919474 -0.212199 17 8 0 1.882140 1.238841 -0.844341 18 1 0 -0.685147 2.910391 1.146430 19 1 0 0.972429 -0.304001 2.053420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346995 0.000000 3 C 2.468688 1.473230 0.000000 4 C 2.872776 2.525396 1.486955 0.000000 5 C 2.436671 2.832371 2.526638 1.472850 0.000000 6 C 1.457952 2.439234 2.876149 2.468963 1.346829 7 H 4.047804 2.705927 2.139480 3.487781 4.665687 8 H 1.089195 2.133862 3.470235 3.960507 3.392370 9 H 2.129946 1.089889 2.187491 3.497549 3.922188 10 C 3.675195 2.442346 1.344197 2.486291 3.780688 11 C 4.215528 3.779039 2.485592 1.343703 2.440419 12 H 3.441177 3.922860 3.498540 2.186974 1.090584 13 H 2.184055 3.394325 3.963108 3.470196 2.134047 14 H 4.918957 4.221382 2.773661 2.143366 3.452554 15 S 5.076186 4.208651 3.435370 3.836984 4.856233 16 O 5.963013 4.889338 4.125146 4.807602 5.984693 17 O 5.221685 4.580860 3.604983 3.425776 4.345841 18 H 4.874880 4.662401 3.486587 2.137783 2.700688 19 H 4.601548 3.453621 2.143607 2.775090 4.222659 6 7 8 9 10 6 C 0.000000 7 H 4.881821 0.000000 8 H 2.183441 4.768974 0.000000 9 H 3.442363 2.442448 2.492901 0.000000 10 C 4.219647 1.080307 4.573508 2.638760 0.000000 11 C 3.673869 4.021973 5.302405 4.656972 2.941850 12 H 2.130416 5.614760 4.305277 5.012613 4.657852 13 H 1.088464 5.940177 2.457705 4.305728 5.305785 14 H 4.601502 3.724959 6.002719 4.925843 2.703017 15 S 5.368994 3.457565 5.876290 4.433105 3.121159 16 O 6.459645 3.347445 6.710735 4.847042 3.365241 17 O 5.120816 4.250408 6.129607 5.097806 3.580198 18 H 4.042497 5.102618 5.933733 5.612335 4.022524 19 H 4.922008 1.796675 5.561452 3.718776 1.080294 11 12 13 14 15 11 C 0.000000 12 H 2.635541 0.000000 13 H 4.571824 2.494280 0.000000 14 H 1.080774 3.716308 5.561002 0.000000 15 S 3.898788 5.479582 6.301306 3.620460 0.000000 16 O 4.803153 6.674873 7.446503 4.271240 1.409183 17 O 3.164337 4.717946 5.986063 2.997769 1.408765 18 H 1.080725 2.434774 4.763062 1.799631 4.644756 19 H 2.705273 4.926019 6.004941 2.091411 3.142609 16 17 18 19 16 O 0.000000 17 O 2.614746 0.000000 18 H 5.633122 3.653520 0.000000 19 H 3.247320 3.406604 3.728606 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6447429 0.5826362 0.5278911 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.3502731986 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo irc.chk" B after Tr= -0.000473 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126251257867E-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 0.000031479 -0.000037746 -0.000048494 2 6 0.000001744 0.000014454 0.000024809 3 6 -0.000118878 0.000030969 0.000130943 4 6 -0.000180318 0.000021710 0.000118857 5 6 -0.000163795 -0.000043841 0.000056715 6 6 -0.000052901 -0.000058213 -0.000013923 7 1 -0.000012195 0.000008692 0.000022248 8 1 0.000014141 -0.000000275 -0.000007840 9 1 0.000005708 0.000005418 0.000000839 10 6 -0.000185215 0.000082194 0.000236653 11 6 -0.000257236 0.000046717 0.000164185 12 1 -0.000019106 -0.000007856 0.000006919 13 1 -0.000001625 -0.000008484 -0.000003849 14 1 -0.000025061 0.000007222 0.000016966 15 16 0.000633448 0.000073248 -0.000475130 16 8 -0.000177524 -0.000236569 -0.000131945 17 8 0.000558042 0.000093764 -0.000137691 18 1 -0.000025675 0.000001501 0.000014336 19 1 -0.000025032 0.000007096 0.000025401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633448 RMS 0.000156545 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 = 0.000000012 at pt 94 Maximum DWI gradient std dev = 0.018049046 at pt 191 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 8.88240 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.731557 -1.185584 -0.531644 2 6 0 -1.620574 -1.544467 0.140125 3 6 0 -0.766974 -0.558474 0.825436 4 6 0 -1.157926 0.871643 0.711265 5 6 0 -2.393608 1.175014 -0.030664 6 6 0 -3.132836 0.213521 -0.616329 7 1 0 0.608366 -1.999833 1.605319 8 1 0 -3.365692 -1.917757 -1.029741 9 1 0 -1.312065 -2.587103 0.214997 10 6 0 0.313459 -0.964569 1.514215 11 6 0 -0.429899 1.868718 1.241609 12 1 0 -2.678375 2.226277 -0.086328 13 1 0 -4.044287 0.440443 -1.166356 14 1 0 0.492920 1.718914 1.783848 15 16 0 2.232793 -0.125856 -0.832288 16 8 0 3.212309 -0.928984 -0.215154 17 8 0 1.899686 1.242645 -0.848632 18 1 0 -0.697881 2.911946 1.153493 19 1 0 0.961552 -0.299508 2.066208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346979 0.000000 3 C 2.468708 1.473250 0.000000 4 C 2.872859 2.525437 1.486982 0.000000 5 C 2.436722 2.832371 2.526624 1.472889 0.000000 6 C 1.457975 2.439196 2.876103 2.468988 1.346822 7 H 4.047801 2.705979 2.139461 3.487764 4.665613 8 H 1.089177 2.133863 3.470255 3.960567 3.392394 9 H 2.129949 1.089896 2.187486 3.497566 3.922194 10 C 3.675120 2.442312 1.344122 2.486238 3.780566 11 C 4.215544 3.778995 2.485574 1.343669 2.440504 12 H 3.441210 3.922847 3.498515 2.186996 1.090570 13 H 2.184052 3.394281 3.963061 3.470227 2.134041 14 H 4.918827 4.221177 2.773514 2.143267 3.452582 15 S 5.085094 4.219772 3.454535 3.856752 4.872212 16 O 5.957814 4.884854 4.129746 4.816583 5.990589 17 O 5.238815 4.597593 3.627342 3.452522 4.371043 18 H 4.874964 4.662391 3.486576 2.137766 2.700861 19 H 4.601415 3.453562 2.143450 2.774825 4.222344 6 7 8 9 10 6 C 0.000000 7 H 4.881726 0.000000 8 H 2.183455 4.769006 0.000000 9 H 3.442354 2.442527 2.492946 0.000000 10 C 4.219486 1.080297 4.573448 2.638733 0.000000 11 C 3.673892 4.021935 5.302387 4.656875 2.941837 12 H 2.130404 5.614654 4.305281 5.012606 4.657714 13 H 1.088470 5.940060 2.457695 4.305718 5.305607 14 H 4.601430 3.724819 6.002545 4.925550 2.702959 15 S 5.380686 3.477424 5.881575 4.440784 3.145371 16 O 6.459653 3.352813 6.701591 4.837805 3.375695 17 O 5.141919 4.266502 6.143708 5.110149 3.601521 18 H 4.042620 5.102548 5.933781 5.612267 4.022474 19 H 4.921709 1.796737 5.561355 3.718791 1.080290 11 12 13 14 15 11 C 0.000000 12 H 2.635699 0.000000 13 H 4.571878 2.494269 0.000000 14 H 1.080768 3.716462 5.560975 0.000000 15 S 3.920370 5.496231 6.311421 3.643419 0.000000 16 O 4.818192 6.683744 7.445690 4.289808 1.409014 17 O 3.191871 4.744184 6.006271 3.022543 1.408553 18 H 1.080696 2.435089 4.763241 1.799633 4.664806 19 H 2.705051 4.925654 6.004617 2.091260 3.169777 16 17 18 19 16 O 0.000000 17 O 2.615387 0.000000 18 H 5.649383 3.680003 0.000000 19 H 3.266001 3.428501 3.728298 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6361665 0.5797046 0.5258865 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0439735792 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo irc.chk" B after Tr= -0.000470 0.000067 0.000388 Rot= 1.000000 0.000015 0.000057 -0.000058 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126979245607E-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=1.87D-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=1.80D-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=9.22D-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=1.12D-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 0.000029676 -0.000036362 -0.000043776 2 6 -0.000000430 0.000012027 0.000026864 3 6 -0.000112886 0.000024730 0.000127942 4 6 -0.000167046 0.000017382 0.000108837 5 6 -0.000150827 -0.000042750 0.000050735 6 6 -0.000047758 -0.000055049 -0.000013685 7 1 -0.000012519 0.000007701 0.000022027 8 1 0.000013469 -0.000000059 -0.000007033 9 1 0.000005074 0.000004961 0.000001240 10 6 -0.000183385 0.000073176 0.000231198 11 6 -0.000233142 0.000041848 0.000144225 12 1 -0.000017525 -0.000007468 0.000006148 13 1 -0.000001253 -0.000007933 -0.000003646 14 1 -0.000022746 0.000006559 0.000014906 15 16 0.000605281 0.000077262 -0.000452351 16 8 -0.000184429 -0.000213850 -0.000134151 17 8 0.000528320 0.000090380 -0.000116291 18 1 -0.000023048 0.000001486 0.000012125 19 1 -0.000024827 0.000005958 0.000024686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605281 RMS 0.000148469 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 = 0.000000011 at pt 95 Maximum DWI gradient std dev = 0.019820924 at pt 191 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 9.15157 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.730362 -1.187335 -0.533689 2 6 0 -1.620716 -1.544270 0.141292 3 6 0 -0.772199 -0.557085 0.831223 4 6 0 -1.165329 0.872382 0.716099 5 6 0 -2.400159 1.173458 -0.028251 6 6 0 -3.135269 0.210817 -0.617190 7 1 0 0.601841 -1.996307 1.617261 8 1 0 -3.360740 -1.920362 -1.035247 9 1 0 -1.309550 -2.586172 0.215483 10 6 0 0.305314 -0.961586 1.525355 11 6 0 -0.440144 1.870687 1.247941 12 1 0 -2.687748 2.223989 -0.082926 13 1 0 -4.046025 0.436053 -1.169069 14 1 0 0.481857 1.722378 1.791965 15 16 0 2.242018 -0.123736 -0.840712 16 8 0 3.208333 -0.938409 -0.218287 17 8 0 1.917255 1.246613 -0.852470 18 1 0 -0.709968 2.913407 1.159766 19 1 0 0.950272 -0.295317 2.079551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346965 0.000000 3 C 2.468725 1.473269 0.000000 4 C 2.872931 2.525468 1.487004 0.000000 5 C 2.436769 2.832370 2.526604 1.472925 0.000000 6 C 1.457996 2.439159 2.876052 2.469007 1.346816 7 H 4.047789 2.706027 2.139440 3.487744 4.665525 8 H 1.089159 2.133864 3.470272 3.960614 3.392415 9 H 2.129955 1.089902 2.187482 3.497572 3.922199 10 C 3.675045 2.442282 1.344052 2.486187 3.780435 11 C 4.215543 3.778936 2.485556 1.343638 2.440585 12 H 3.441241 3.922832 3.498481 2.187017 1.090557 13 H 2.184049 3.394238 3.963008 3.470253 2.134035 14 H 4.918684 4.220963 2.773379 2.143176 3.452610 15 S 5.094121 4.231190 3.473998 3.876329 4.888007 16 O 5.952272 4.880172 4.134189 4.825035 5.995938 17 O 5.256051 4.614524 3.649837 3.478905 4.395992 18 H 4.875025 4.662364 3.486564 2.137750 2.701028 19 H 4.601281 3.453508 2.143304 2.774579 4.222028 6 7 8 9 10 6 C 0.000000 7 H 4.881615 0.000000 8 H 2.183468 4.769027 0.000000 9 H 3.442345 2.442609 2.492992 0.000000 10 C 4.219318 1.080288 4.573389 2.638717 0.000000 11 C 3.673906 4.021912 5.302348 4.656762 2.941843 12 H 2.130394 5.614529 4.305286 5.012597 4.657562 13 H 1.088475 5.939922 2.457686 4.305708 5.305419 14 H 4.601353 3.724720 6.002353 4.925245 2.702945 15 S 5.392319 3.498334 5.886987 4.448908 3.170346 16 O 6.459190 3.358897 6.692114 4.828514 3.386494 17 O 5.162967 4.283272 6.157952 5.122795 3.623334 18 H 4.042728 5.102493 5.933802 5.612177 4.022440 19 H 4.921406 1.796799 5.561257 3.718812 1.080287 11 12 13 14 15 11 C 0.000000 12 H 2.635859 0.000000 13 H 4.571924 2.494261 0.000000 14 H 1.080761 3.716615 5.560942 0.000000 15 S 3.941344 5.512590 6.321446 3.665691 0.000000 16 O 4.832415 6.691999 7.444384 4.307502 1.408854 17 O 3.218466 4.770064 6.026438 3.046269 1.408356 18 H 1.080669 2.435404 4.763405 1.799632 4.684055 19 H 2.704885 4.925282 6.004284 2.091222 3.197810 16 17 18 19 16 O 0.000000 17 O 2.615988 0.000000 18 H 5.664680 3.705347 0.000000 19 H 3.285189 3.450993 3.728044 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6276325 0.5768188 0.5239051 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.7419001113 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo irc.chk" B after Tr= -0.000466 0.000056 0.000386 Rot= 1.000000 0.000020 0.000058 -0.000055 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127667134959E-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=4.51D-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 0.000028027 -0.000035185 -0.000039479 2 6 -0.000002398 0.000009733 0.000028662 3 6 -0.000107125 0.000018927 0.000125269 4 6 -0.000154733 0.000013392 0.000099564 5 6 -0.000138975 -0.000041704 0.000045391 6 6 -0.000043181 -0.000052229 -0.000013380 7 1 -0.000012861 0.000006804 0.000021818 8 1 0.000012849 0.000000120 -0.000006305 9 1 0.000004498 0.000004524 0.000001591 10 6 -0.000182016 0.000065021 0.000225956 11 6 -0.000210779 0.000037470 0.000125720 12 1 -0.000016086 -0.000007097 0.000005468 13 1 -0.000000942 -0.000007435 -0.000003447 14 1 -0.000020576 0.000005961 0.000013013 15 16 0.000578923 0.000081057 -0.000429935 16 8 -0.000190685 -0.000192731 -0.000136791 17 8 0.000501346 0.000087000 -0.000097165 18 1 -0.000020617 0.000001458 0.000010098 19 1 -0.000024670 0.000004914 0.000023952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000578923 RMS 0.000141102 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 = 0.000000010 at pt 107 Maximum DWI gradient std dev = 0.021701523 at pt 191 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 9.42073 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.729190 -1.189117 -0.535652 2 6 0 -1.620956 -1.544172 0.142606 3 6 0 -0.777513 -0.555852 0.837155 4 6 0 -1.172553 0.873005 0.720778 5 6 0 -2.406525 1.171849 -0.025955 6 6 0 -3.137609 0.208099 -0.618071 7 1 0 0.594823 -1.993060 1.629764 8 1 0 -3.355838 -1.922955 -1.040648 9 1 0 -1.307220 -2.585353 0.216191 10 6 0 0.296849 -0.958850 1.536897 11 6 0 -0.449929 1.872533 1.253735 12 1 0 -2.696842 2.221663 -0.079719 13 1 0 -4.047656 0.431693 -1.171793 14 1 0 0.471302 1.725685 1.799445 15 16 0 2.251256 -0.121400 -0.849235 16 8 0 3.203988 -0.947741 -0.221614 17 8 0 1.934846 1.250747 -0.855861 18 1 0 -0.721381 2.914774 1.165230 19 1 0 0.938594 -0.291430 2.093430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346953 0.000000 3 C 2.468738 1.473286 0.000000 4 C 2.872992 2.525489 1.487022 0.000000 5 C 2.436815 2.832368 2.526578 1.472958 0.000000 6 C 1.458016 2.439123 2.875997 2.469021 1.346811 7 H 4.047767 2.706070 2.139416 3.487722 4.665421 8 H 1.089140 2.133866 3.470285 3.960650 3.392434 9 H 2.129962 1.089909 2.187478 3.497568 3.922203 10 C 3.674969 2.442258 1.343986 2.486138 3.780294 11 C 4.215524 3.778861 2.485539 1.343609 2.440663 12 H 3.441271 3.922815 3.498439 2.187037 1.090543 13 H 2.184045 3.394195 3.962948 3.470273 2.134030 14 H 4.918526 4.220737 2.773256 2.143092 3.452638 15 S 5.103254 4.242883 3.493723 3.895671 4.903592 16 O 5.946385 4.875292 4.138468 4.832943 6.000734 17 O 5.273396 4.631656 3.672464 3.504912 4.420687 18 H 4.875061 4.662317 3.486550 2.137736 2.701189 19 H 4.601147 3.453458 2.143168 2.774351 4.221706 6 7 8 9 10 6 C 0.000000 7 H 4.881487 0.000000 8 H 2.183480 4.769039 0.000000 9 H 3.442338 2.442696 2.493040 0.000000 10 C 4.219142 1.080280 4.573331 2.638714 0.000000 11 C 3.673912 4.021905 5.302286 4.656629 2.941868 12 H 2.130385 5.614382 4.305290 5.012585 4.657391 13 H 1.088479 5.939761 2.457678 4.305700 5.305217 14 H 4.601270 3.724663 6.002141 4.924924 2.702979 15 S 5.403876 3.520272 5.892516 4.457459 3.196038 16 O 6.458250 3.365715 6.682303 4.819174 3.397638 17 O 5.183962 4.300730 6.172347 5.135752 3.645634 18 H 4.042822 5.102453 5.933792 5.612065 4.022424 19 H 4.921097 1.796861 5.561157 3.718842 1.080285 11 12 13 14 15 11 C 0.000000 12 H 2.636022 0.000000 13 H 4.571963 2.494257 0.000000 14 H 1.080754 3.716771 5.560903 0.000000 15 S 3.961648 5.528633 6.331370 3.687203 0.000000 16 O 4.845793 6.699631 7.442581 4.324288 1.408703 17 O 3.244096 4.795582 6.046568 3.068905 1.408172 18 H 1.080641 2.435723 4.763557 1.799626 4.702446 19 H 2.704777 4.924896 6.003938 2.091301 3.226650 16 17 18 19 16 O 0.000000 17 O 2.616552 0.000000 18 H 5.678986 3.729522 0.000000 19 H 3.304873 3.474067 3.727844 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6191532 0.5739820 0.5219489 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4443109080 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128318649535E-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=5.40D-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 0.000026510 -0.000034194 -0.000035515 2 6 -0.000004124 0.000007594 0.000030194 3 6 -0.000101490 0.000013640 0.000122728 4 6 -0.000143284 0.000009787 0.000090998 5 6 -0.000128163 -0.000040695 0.000040610 6 6 -0.000039129 -0.000049739 -0.000012990 7 1 -0.000013186 0.000006016 0.000021574 8 1 0.000012271 0.000000263 -0.000005637 9 1 0.000003982 0.000004112 0.000001895 10 6 -0.000180724 0.000057769 0.000220516 11 6 -0.000190178 0.000033526 0.000108669 12 1 -0.000014780 -0.000006744 0.000004865 13 1 -0.000000687 -0.000006991 -0.000003249 14 1 -0.000018562 0.000005422 0.000011283 15 16 0.000553712 0.000084496 -0.000407428 16 8 -0.000196244 -0.000173121 -0.000139747 17 8 0.000476982 0.000083486 -0.000080180 18 1 -0.000018385 0.000001403 0.000008251 19 1 -0.000024520 0.000003970 0.000023162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553712 RMS 0.000134306 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 = 0.000000009 at pt 115 Maximum DWI gradient std dev = 0.023679169 at pt 143 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 9.68989 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.728043 -1.190934 -0.537528 2 6 0 -1.621289 -1.544176 0.144063 3 6 0 -0.782906 -0.554776 0.843218 4 6 0 -1.179590 0.873514 0.725293 5 6 0 -2.412707 1.170189 -0.023776 6 6 0 -3.139858 0.205363 -0.618965 7 1 0 0.587326 -1.990088 1.642799 8 1 0 -3.350987 -1.925542 -1.045935 9 1 0 -1.305069 -2.584648 0.217116 10 6 0 0.288078 -0.956354 1.548812 11 6 0 -0.459241 1.874258 1.258980 12 1 0 -2.705659 2.219298 -0.076700 13 1 0 -4.049187 0.427357 -1.174513 14 1 0 0.461271 1.728838 1.806269 15 16 0 2.260485 -0.118852 -0.857817 16 8 0 3.199272 -0.956980 -0.225156 17 8 0 1.952472 1.255048 -0.858817 18 1 0 -0.732108 2.916052 1.169880 19 1 0 0.926538 -0.287839 2.107800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346941 0.000000 3 C 2.468748 1.473302 0.000000 4 C 2.873042 2.525500 1.487036 0.000000 5 C 2.436859 2.832365 2.526546 1.472989 0.000000 6 C 1.458036 2.439088 2.875937 2.469029 1.346806 7 H 4.047734 2.706110 2.139390 3.487697 4.665300 8 H 1.089122 2.133868 3.470294 3.960673 3.392452 9 H 2.129973 1.089915 2.187474 3.497553 3.922205 10 C 3.674892 2.442240 1.343925 2.486092 3.780140 11 C 4.215485 3.778769 2.485523 1.343583 2.440739 12 H 3.441300 3.922797 3.498388 2.187056 1.090528 13 H 2.184041 3.394153 3.962880 3.470289 2.134025 14 H 4.918351 4.220498 2.773145 2.143015 3.452666 15 S 5.112471 4.254819 3.513656 3.914734 4.918940 16 O 5.940150 4.870208 4.142576 4.840299 6.004974 17 O 5.290867 4.648998 3.695223 3.530550 4.445141 18 H 4.875073 4.662251 3.486536 2.137723 2.701345 19 H 4.601011 3.453414 2.143040 2.774138 4.221376 6 7 8 9 10 6 C 0.000000 7 H 4.881341 0.000000 8 H 2.183492 4.769043 0.000000 9 H 3.442331 2.442792 2.493091 0.000000 10 C 4.218956 1.080273 4.573274 2.638726 0.000000 11 C 3.673908 4.021914 5.302200 4.656475 2.941914 12 H 2.130379 5.614211 4.305295 5.012573 4.657201 13 H 1.088483 5.939575 2.457671 4.305693 5.305000 14 H 4.601181 3.724651 6.001906 4.924584 2.703061 15 S 5.415337 3.543172 5.898148 4.466409 3.222370 16 O 6.456834 3.373252 6.672158 4.809781 3.409108 17 O 5.204920 4.318867 6.186909 5.149026 3.668403 18 H 4.042902 5.102428 5.933751 5.611929 4.022425 19 H 4.920779 1.796926 5.561055 3.718883 1.080283 11 12 13 14 15 11 C 0.000000 12 H 2.636189 0.000000 13 H 4.571995 2.494256 0.000000 14 H 1.080747 3.716931 5.560859 0.000000 15 S 3.981235 5.544338 6.341184 3.707895 0.000000 16 O 4.858322 6.706639 7.440285 4.340157 1.408560 17 O 3.268768 4.820754 6.066684 3.090444 1.408003 18 H 1.080615 2.436049 4.763696 1.799617 4.719938 19 H 2.704726 4.924493 6.003576 2.091502 3.256203 16 17 18 19 16 O 0.000000 17 O 2.617079 0.000000 18 H 5.692298 3.752535 0.000000 19 H 3.325019 3.497692 3.727696 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6107449 0.5711974 0.5200192 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1514626945 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo irc.chk" B after Tr= -0.000455 0.000034 0.000381 Rot= 1.000000 0.000032 0.000058 -0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128936844808E-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=9.10D-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= 28 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 0.000025103 -0.000033359 -0.000031798 2 6 -0.000005584 0.000005623 0.000031443 3 6 -0.000095891 0.000008932 0.000120132 4 6 -0.000132606 0.000006608 0.000083071 5 6 -0.000118297 -0.000039707 0.000036317 6 6 -0.000035570 -0.000047562 -0.000012495 7 1 -0.000013454 0.000005346 0.000021250 8 1 0.000011721 0.000000368 -0.000005015 9 1 0.000003522 0.000003729 0.000002154 10 6 -0.000179132 0.000051437 0.000214511 11 6 -0.000171335 0.000029976 0.000093050 12 1 -0.000013594 -0.000006413 0.000004327 13 1 -0.000000483 -0.000006598 -0.000003048 14 1 -0.000016710 0.000004937 0.000009707 15 16 0.000529020 0.000087439 -0.000384430 16 8 -0.000201047 -0.000154925 -0.000142900 17 8 0.000455022 0.000079731 -0.000065151 18 1 -0.000016351 0.000001310 0.000006585 19 1 -0.000024335 0.000003130 0.000022290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529020 RMS 0.000127941 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 = 0.000000008 at pt 121 Maximum DWI gradient std dev = 0.025744371 at pt 143 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 9.95905 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.726921 -1.192791 -0.539312 2 6 0 -1.621709 -1.544282 0.145657 3 6 0 -0.788366 -0.553849 0.849392 4 6 0 -1.186437 0.873914 0.729634 5 6 0 -2.418708 1.168476 -0.021712 6 6 0 -3.142023 0.202604 -0.619862 7 1 0 0.579382 -1.987376 1.656320 8 1 0 -3.346194 -1.928133 -1.051094 9 1 0 -1.303086 -2.584059 0.218251 10 6 0 0.279029 -0.954085 1.561053 11 6 0 -0.468081 1.875869 1.263677 12 1 0 -2.714210 2.216893 -0.073867 13 1 0 -4.050633 0.423034 -1.177214 14 1 0 0.451766 1.731845 1.812434 15 16 0 2.269678 -0.116094 -0.866416 16 8 0 3.194183 -0.966131 -0.228931 17 8 0 1.970158 1.259513 -0.861353 18 1 0 -0.742159 2.917246 1.173729 19 1 0 0.914138 -0.284523 2.122597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346931 0.000000 3 C 2.468753 1.473316 0.000000 4 C 2.873080 2.525502 1.487047 0.000000 5 C 2.436901 2.832362 2.526508 1.473018 0.000000 6 C 1.458055 2.439054 2.875870 2.469031 1.346802 7 H 4.047691 2.706147 2.139361 3.487670 4.665162 8 H 1.089103 2.133870 3.470300 3.960683 3.392468 9 H 2.129985 1.089921 2.187470 3.497527 3.922208 10 C 3.674813 2.442229 1.343868 2.486047 3.779973 11 C 4.215424 3.778658 2.485507 1.343559 2.440815 12 H 3.441329 3.922778 3.498327 2.187075 1.090514 13 H 2.184038 3.394111 3.962804 3.470300 2.134021 14 H 4.918157 4.220243 2.773045 2.142945 3.452695 15 S 5.121746 4.266955 3.533732 3.933474 4.934026 16 O 5.933565 4.864914 4.146500 4.847107 6.008664 17 O 5.308490 4.666567 3.718116 3.555843 4.469389 18 H 4.875059 4.662164 3.486522 2.137711 2.701499 19 H 4.600872 3.453375 2.142920 2.773939 4.221035 6 7 8 9 10 6 C 0.000000 7 H 4.881175 0.000000 8 H 2.183503 4.769040 0.000000 9 H 3.442327 2.442899 2.493144 0.000000 10 C 4.218758 1.080267 4.573217 2.638753 0.000000 11 C 3.673895 4.021940 5.302087 4.656297 2.941980 12 H 2.130375 5.614015 4.305301 5.012559 4.656989 13 H 1.088486 5.939362 2.457667 4.305688 5.304765 14 H 4.601083 3.724683 6.001644 4.924221 2.703193 15 S 5.426681 3.566930 5.903863 4.475712 3.249234 16 O 6.454943 3.381464 6.661676 4.800322 3.420865 17 O 5.225876 4.337652 6.201668 5.162627 3.691611 18 H 4.042969 5.102419 5.933678 5.611768 4.022443 19 H 4.920449 1.796992 5.560952 3.718935 1.080282 11 12 13 14 15 11 C 0.000000 12 H 2.636364 0.000000 13 H 4.572019 2.494260 0.000000 14 H 1.080739 3.717097 5.560808 0.000000 15 S 4.000067 5.559685 6.350873 3.727723 0.000000 16 O 4.870013 6.713032 7.437498 4.355123 1.408425 17 O 3.292515 4.845618 6.086821 3.110908 1.407847 18 H 1.080590 2.436386 4.763825 1.799605 4.736507 19 H 2.704731 4.924068 6.003194 2.091825 3.286343 16 17 18 19 16 O 0.000000 17 O 2.617573 0.000000 18 H 5.704635 3.774427 0.000000 19 H 3.345576 3.521815 3.727599 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6024266 0.5684681 0.5181168 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8635949849 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo irc.chk" B after Tr= -0.000450 0.000023 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129524078380E-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=6.63D-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 0.000023770 -0.000032658 -0.000028254 2 6 -0.000006750 0.000003831 0.000032407 3 6 -0.000090268 0.000004848 0.000117281 4 6 -0.000122612 0.000003884 0.000075715 5 6 -0.000109290 -0.000038736 0.000032440 6 6 -0.000032456 -0.000045668 -0.000011884 7 1 -0.000013634 0.000004797 0.000020815 8 1 0.000011188 0.000000437 -0.000004426 9 1 0.000003119 0.000003379 0.000002372 10 6 -0.000176890 0.000046014 0.000207660 11 6 -0.000154205 0.000026781 0.000078807 12 1 -0.000012516 -0.000006104 0.000003841 13 1 -0.000000325 -0.000006255 -0.000002843 14 1 -0.000015020 0.000004503 0.000008273 15 16 0.000504305 0.000089784 -0.000360609 16 8 -0.000205072 -0.000138002 -0.000146157 17 8 0.000435238 0.000075589 -0.000051851 18 1 -0.000014515 0.000001177 0.000005097 19 1 -0.000024070 0.000002400 0.000021315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504305 RMS 0.000121874 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 = 0.000000009 at pt 19 Maximum DWI gradient std dev = 0.027904693 at pt 143 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 10.22821 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.725826 -1.194695 -0.540996 2 6 0 -1.622206 -1.544488 0.147383 3 6 0 -0.793877 -0.553062 0.855652 4 6 0 -1.193095 0.874212 0.733797 5 6 0 -2.424540 1.166708 -0.019761 6 6 0 -3.144115 0.199813 -0.620754 7 1 0 0.571038 -1.984897 1.670259 8 1 0 -3.341461 -1.930740 -1.056106 9 1 0 -1.301256 -2.583582 0.219592 10 6 0 0.269740 -0.952019 1.573561 11 6 0 -0.476463 1.877374 1.267832 12 1 0 -2.722510 2.214446 -0.071214 13 1 0 -4.052008 0.418710 -1.179880 14 1 0 0.442778 1.734721 1.817947 15 16 0 2.278804 -0.113135 -0.874984 16 8 0 3.188719 -0.975205 -0.232962 17 8 0 1.987944 1.264144 -0.863485 18 1 0 -0.751560 2.918364 1.176802 19 1 0 0.901442 -0.281452 2.137740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346922 0.000000 3 C 2.468754 1.473329 0.000000 4 C 2.873107 2.525496 1.487056 0.000000 5 C 2.436942 2.832359 2.526463 1.473045 0.000000 6 C 1.458074 2.439021 2.875797 2.469028 1.346799 7 H 4.047639 2.706184 2.139329 3.487640 4.665004 8 H 1.089085 2.133873 3.470302 3.960680 3.392483 9 H 2.130001 1.089927 2.187468 3.497492 3.922210 10 C 3.674733 2.442225 1.343816 2.486003 3.779791 11 C 4.215342 3.778528 2.485491 1.343536 2.440890 12 H 3.441358 3.922758 3.498257 2.187094 1.090499 13 H 2.184035 3.394070 3.962720 3.470307 2.134017 14 H 4.917941 4.219970 2.772955 2.142880 3.452726 15 S 5.131047 4.279239 3.553872 3.951849 4.948823 16 O 5.926627 4.859397 4.150224 4.853376 6.011815 17 O 5.326305 4.684384 3.741149 3.580833 4.493482 18 H 4.875019 4.662057 3.486506 2.137700 2.701652 19 H 4.600730 3.453343 2.142808 2.773751 4.220679 6 7 8 9 10 6 C 0.000000 7 H 4.880989 0.000000 8 H 2.183514 4.769030 0.000000 9 H 3.442325 2.443019 2.493200 0.000000 10 C 4.218547 1.080263 4.573162 2.638798 0.000000 11 C 3.673872 4.021982 5.301946 4.656095 2.942067 12 H 2.130373 5.613792 4.305308 5.012544 4.656752 13 H 1.088489 5.939122 2.457664 4.305685 5.304511 14 H 4.600978 3.724757 6.001353 4.923833 2.703375 15 S 5.437887 3.591409 5.909642 4.485313 3.276498 16 O 6.452583 3.390277 6.650854 4.790777 3.432856 17 O 5.246880 4.357034 6.216666 5.176571 3.715211 18 H 4.043024 5.102424 5.933571 5.611579 4.022479 19 H 4.920104 1.797061 5.560847 3.719001 1.080280 11 12 13 14 15 11 C 0.000000 12 H 2.636548 0.000000 13 H 4.572036 2.494268 0.000000 14 H 1.080731 3.717272 5.560751 0.000000 15 S 4.018120 5.574659 6.360425 3.746657 0.000000 16 O 4.880897 6.718829 7.434230 4.369224 1.408297 17 O 3.315399 4.870230 6.107036 3.130344 1.407703 18 H 1.080566 2.436737 4.763945 1.799589 4.752149 19 H 2.704790 4.923617 6.002790 2.092269 3.316921 16 17 18 19 16 O 0.000000 17 O 2.618034 0.000000 18 H 5.716040 3.795273 0.000000 19 H 3.366476 3.546365 3.727551 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5942196 0.5657967 0.5162416 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5809234991 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo irc.chk" B after Tr= -0.000444 0.000013 0.000372 Rot= 1.000000 0.000043 0.000058 -0.000046 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130082047278E-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=1.79D-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=5.27D-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 0.000022484 -0.000032065 -0.000024830 2 6 -0.000007612 0.000002225 0.000033081 3 6 -0.000084580 0.000001422 0.000114018 4 6 -0.000113223 0.000001619 0.000068846 5 6 -0.000101047 -0.000037767 0.000028906 6 6 -0.000029751 -0.000044028 -0.000011147 7 1 -0.000013695 0.000004365 0.000020245 8 1 0.000010661 0.000000468 -0.000003858 9 1 0.000002767 0.000003062 0.000002553 10 6 -0.000173706 0.000041467 0.000199770 11 6 -0.000138720 0.000023921 0.000065879 12 1 -0.000011535 -0.000005819 0.000003401 13 1 -0.000000210 -0.000005958 -0.000002627 14 1 -0.000013491 0.000004116 0.000006974 15 16 0.000479141 0.000091469 -0.000335759 16 8 -0.000208294 -0.000122210 -0.000149427 17 8 0.000417371 0.000070924 -0.000040032 18 1 -0.000012868 0.000001008 0.000003779 19 1 -0.000023693 0.000001782 0.000020229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479141 RMS 0.000115997 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 = 0.000000010 at pt 21 Maximum DWI gradient std dev = 0.030174498 at pt 143 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 10.49737 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.724760 -1.196656 -0.542569 2 6 0 -1.622769 -1.544792 0.149235 3 6 0 -0.799420 -0.552401 0.861970 4 6 0 -1.199569 0.874417 0.737775 5 6 0 -2.430215 1.164883 -0.017920 6 6 0 -3.146144 0.196979 -0.621630 7 1 0 0.562358 -1.982619 1.684538 8 1 0 -3.336794 -1.933380 -1.060949 9 1 0 -1.299557 -2.583213 0.221131 10 6 0 0.260260 -0.950126 1.586265 11 6 0 -0.484411 1.878786 1.271462 12 1 0 -2.730581 2.211951 -0.068740 13 1 0 -4.053332 0.414365 -1.182494 14 1 0 0.434282 1.737483 1.822822 15 16 0 2.287830 -0.109986 -0.883473 16 8 0 3.182874 -0.984221 -0.237272 17 8 0 2.005881 1.268938 -0.865224 18 1 0 -0.760355 2.919414 1.179134 19 1 0 0.888506 -0.278584 2.153135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346914 0.000000 3 C 2.468750 1.473341 0.000000 4 C 2.873122 2.525480 1.487063 0.000000 5 C 2.436982 2.832357 2.526413 1.473069 0.000000 6 C 1.458093 2.438990 2.875718 2.469020 1.346795 7 H 4.047578 2.706220 2.139294 3.487607 4.664828 8 H 1.089067 2.133876 3.470300 3.960665 3.392496 9 H 2.130019 1.089933 2.187466 3.497446 3.922213 10 C 3.674650 2.442228 1.343767 2.485959 3.779593 11 C 4.215236 3.778378 2.485475 1.343514 2.440966 12 H 3.441388 3.922739 3.498178 2.187112 1.090484 13 H 2.184032 3.394029 3.962627 3.470308 2.134015 14 H 4.917702 4.219678 2.772874 2.142821 3.452759 15 S 5.140343 4.291613 3.573992 3.969818 4.963308 16 O 5.919330 4.853641 4.153729 4.859121 6.014443 17 O 5.344363 4.702478 3.764331 3.605574 4.517488 18 H 4.874954 4.661929 3.486491 2.137690 2.701805 19 H 4.600583 3.453317 2.142704 2.773575 4.220306 6 7 8 9 10 6 C 0.000000 7 H 4.880783 0.000000 8 H 2.183525 4.769015 0.000000 9 H 3.442324 2.443154 2.493260 0.000000 10 C 4.218321 1.080260 4.573109 2.638862 0.000000 11 C 3.673839 4.022040 5.301777 4.655867 2.942173 12 H 2.130374 5.613541 4.305316 5.012530 4.656490 13 H 1.088492 5.938854 2.457663 4.305684 5.304237 14 H 4.600864 3.724873 6.001032 4.923416 2.703606 15 S 5.448932 3.616447 5.915459 4.495147 3.304010 16 O 6.449762 3.399596 6.639685 4.781119 3.445014 17 O 5.267997 4.376947 6.231960 5.190872 3.739149 18 H 4.043067 5.102443 5.933432 5.611364 4.022530 19 H 4.919744 1.797133 5.560741 3.719082 1.080279 11 12 13 14 15 11 C 0.000000 12 H 2.636744 0.000000 13 H 4.572048 2.494280 0.000000 14 H 1.080723 3.717457 5.560687 0.000000 15 S 4.035379 5.589243 6.369827 3.764680 0.000000 16 O 4.891019 6.724051 7.430489 4.382512 1.408178 17 O 3.337498 4.894664 6.127399 3.148817 1.407572 18 H 1.080543 2.437106 4.764058 1.799570 4.766869 19 H 2.704903 4.923138 6.002363 2.092834 3.347764 16 17 18 19 16 O 0.000000 17 O 2.618465 0.000000 18 H 5.726571 3.815171 0.000000 19 H 3.387638 3.571252 3.727547 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5861469 0.5631858 0.5143932 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3036471161 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130611886812E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-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=8.72D-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=1.95D-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 0.000021213 -0.000031560 -0.000021475 2 6 -0.000008167 0.000000803 0.000033456 3 6 -0.000078815 -0.000001341 0.000110227 4 6 -0.000104374 -0.000000184 0.000062386 5 6 -0.000093487 -0.000036793 0.000025656 6 6 -0.000027418 -0.000042612 -0.000010281 7 1 -0.000013617 0.000004042 0.000019531 8 1 0.000010129 0.000000462 -0.000003304 9 1 0.000002467 0.000002781 0.000002693 10 6 -0.000169376 0.000037741 0.000190755 11 6 -0.000124787 0.000021380 0.000054193 12 1 -0.000010638 -0.000005558 0.000002994 13 1 -0.000000132 -0.000005703 -0.000002401 14 1 -0.000012116 0.000003776 0.000005794 15 16 0.000453257 0.000092493 -0.000309811 16 8 -0.000210720 -0.000107384 -0.000152639 17 8 0.000401162 0.000065568 -0.000029434 18 1 -0.000011405 0.000000810 0.000002626 19 1 -0.000023175 0.000001276 0.000019034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453257 RMS 0.000110230 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 = 0.000000011 at pt 23 Maximum DWI gradient std dev = 0.032587321 at pt 286 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 = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 10.76654 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.723722 -1.198683 -0.544021 2 6 0 -1.623383 -1.545190 0.151207 3 6 0 -0.804973 -0.551849 0.868314 4 6 0 -1.205869 0.874540 0.741563 5 6 0 -2.435750 1.162998 -0.016188 6 6 0 -3.148125 0.194090 -0.622481 7 1 0 0.553416 -1.980501 1.699067 8 1 0 -3.332198 -1.936074 -1.065594 9 1 0 -1.297966 -2.582945 0.222862 10 6 0 0.250644 -0.948371 1.599088 11 6 0 -0.491954 1.880120 1.274581 12 1 0 -2.738449 2.209405 -0.066444 13 1 0 -4.054626 0.409975 -1.185037 14 1 0 0.426250 1.740155 1.827081 15 16 0 2.296721 -0.106658 -0.891835 16 8 0 3.176642 -0.993200 -0.241886 17 8 0 2.024029 1.273896 -0.866575 18 1 0 -0.768596 2.920406 1.180764 19 1 0 0.875398 -0.275875 2.168679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346906 0.000000 3 C 2.468741 1.473351 0.000000 4 C 2.873127 2.525457 1.487067 0.000000 5 C 2.437021 2.832356 2.526356 1.473093 0.000000 6 C 1.458111 2.438960 2.875631 2.469005 1.346793 7 H 4.047508 2.706256 2.139256 3.487572 4.664633 8 H 1.089048 2.133880 3.470295 3.960637 3.392509 9 H 2.130040 1.089939 2.187465 3.497390 3.922217 10 C 3.674565 2.442239 1.343722 2.485917 3.779379 11 C 4.215107 3.778207 2.485459 1.343493 2.441043 12 H 3.441418 3.922720 3.498089 2.187131 1.090468 13 H 2.184030 3.393989 3.962524 3.470306 2.134012 14 H 4.917440 4.219365 2.772801 2.142767 3.452795 15 S 5.149597 4.304012 3.593998 3.987339 4.977455 16 O 5.911667 4.847623 4.156993 4.864363 6.016567 17 O 5.362726 4.720883 3.787669 3.630129 4.541485 18 H 4.874864 4.661781 3.486475 2.137680 2.701959 19 H 4.600433 3.453297 2.142605 2.773407 4.219917 6 7 8 9 10 6 C 0.000000 7 H 4.880557 0.000000 8 H 2.183536 4.768996 0.000000 9 H 3.442327 2.443305 2.493323 0.000000 10 C 4.218082 1.080259 4.573056 2.638944 0.000000 11 C 3.673797 4.022112 5.301579 4.655612 2.942298 12 H 2.130377 5.613263 4.305326 5.012515 4.656203 13 H 1.088494 5.938559 2.457665 4.305685 5.303942 14 H 4.600742 3.725029 6.000680 4.922970 2.703884 15 S 5.459793 3.641864 5.921291 4.505144 3.331607 16 O 6.446486 3.409308 6.628160 4.771310 3.457262 17 O 5.289304 4.397308 6.247614 5.205550 3.763357 18 H 4.043099 5.102474 5.933261 5.611122 4.022596 19 H 4.919367 1.797208 5.560633 3.719178 1.080278 11 12 13 14 15 11 C 0.000000 12 H 2.636952 0.000000 13 H 4.572053 2.494297 0.000000 14 H 1.080715 3.717654 5.560618 0.000000 15 S 4.051833 5.603424 6.379066 3.781783 0.000000 16 O 4.900433 6.728727 7.426282 4.395055 1.408066 17 O 3.358904 4.919003 6.147993 3.166398 1.407454 18 H 1.080522 2.437493 4.764165 1.799548 4.780685 19 H 2.705065 4.922629 6.001911 2.093514 3.378688 16 17 18 19 16 O 0.000000 17 O 2.618869 0.000000 18 H 5.736301 3.834234 0.000000 19 H 3.408974 3.596375 3.727587 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5782327 0.5606381 0.5125704 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0319660338 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo irc.chk" B after Tr= -0.000431 -0.000005 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131114315401E-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=1.76D-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=4.26D-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 0.000019934 -0.000031115 -0.000018175 2 6 -0.000008410 -0.000000436 0.000033541 3 6 -0.000072987 -0.000003447 0.000105840 4 6 -0.000096021 -0.000001551 0.000056258 5 6 -0.000086529 -0.000035801 0.000022645 6 6 -0.000025427 -0.000041394 -0.000009286 7 1 -0.000013390 0.000003818 0.000018677 8 1 0.000009586 0.000000420 -0.000002764 9 1 0.000002212 0.000002535 0.000002798 10 6 -0.000163784 0.000034767 0.000180635 11 6 -0.000112298 0.000019155 0.000043667 12 1 -0.000009817 -0.000005318 0.000002616 13 1 -0.000000089 -0.000005487 -0.000002165 14 1 -0.000010887 0.000003479 0.000004729 15 16 0.000426551 0.000092915 -0.000282849 16 8 -0.000212373 -0.000093366 -0.000155730 17 8 0.000386347 0.000059350 -0.000019802 18 1 -0.000010114 0.000000597 0.000001624 19 1 -0.000022503 0.000000878 0.000017741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426551 RMS 0.000104532 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 = 0.000000011 at pt 25 Maximum DWI gradient std dev = 0.035186465 at pt 286 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 = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 11.03570 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.722717 -1.200788 -0.545337 2 6 0 -1.624032 -1.545678 0.153291 3 6 0 -0.810511 -0.551386 0.874651 4 6 0 -1.212001 0.874592 0.745152 5 6 0 -2.441163 1.161048 -0.014567 6 6 0 -3.150073 0.191129 -0.623294 7 1 0 0.544296 -1.978499 1.713752 8 1 0 -3.327680 -1.938843 -1.070010 9 1 0 -1.296456 -2.582771 0.224780 10 6 0 0.240955 -0.946713 1.611949 11 6 0 -0.499128 1.881393 1.277209 12 1 0 -2.746143 2.206800 -0.064327 13 1 0 -4.055913 0.405514 -1.187490 14 1 0 0.418646 1.742765 1.830742 15 16 0 2.305438 -0.103161 -0.900020 16 8 0 3.170015 -1.002168 -0.246834 17 8 0 2.042455 1.279014 -0.867536 18 1 0 -0.776343 2.921354 1.181733 19 1 0 0.862190 -0.273272 2.184262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346899 0.000000 3 C 2.468728 1.473361 0.000000 4 C 2.873121 2.525426 1.487070 0.000000 5 C 2.437059 2.832356 2.526294 1.473115 0.000000 6 C 1.458130 2.438931 2.875537 2.468985 1.346790 7 H 4.047430 2.706293 2.139216 3.487534 4.664419 8 H 1.089031 2.133884 3.470285 3.960597 3.392521 9 H 2.130065 1.089945 2.187464 3.497325 3.922221 10 C 3.674478 2.442257 1.343679 2.485875 3.779149 11 C 4.214956 3.778017 2.485443 1.343473 2.441122 12 H 3.441450 3.922701 3.497991 2.187150 1.090453 13 H 2.184028 3.393949 3.962413 3.470299 2.134011 14 H 4.917155 4.219032 2.772736 2.142718 3.452834 15 S 5.158772 4.316370 3.613793 4.004369 4.991239 16 O 5.903630 4.841321 4.159991 4.869120 6.018203 17 O 5.381458 4.739630 3.811167 3.654559 4.565555 18 H 4.874751 4.661614 3.486458 2.137670 2.702116 19 H 4.600278 3.453283 2.142512 2.773247 4.219510 6 7 8 9 10 6 C 0.000000 7 H 4.880311 0.000000 8 H 2.183548 4.768973 0.000000 9 H 3.442332 2.443472 2.493390 0.000000 10 C 4.217827 1.080260 4.573006 2.639045 0.000000 11 C 3.673746 4.022197 5.301353 4.655330 2.942441 12 H 2.130383 5.612957 4.305339 5.012501 4.655889 13 H 1.088497 5.938236 2.457668 4.305689 5.303627 14 H 4.600611 3.725222 6.000297 4.922495 2.704207 15 S 5.470446 3.667467 5.927111 4.515228 3.359115 16 O 6.442763 3.419286 6.616269 4.761312 3.469516 17 O 5.310884 4.418022 6.263701 5.220619 3.787757 18 H 4.043122 5.102518 5.933058 5.610853 4.022676 19 H 4.918973 1.797285 5.560524 3.719289 1.080277 11 12 13 14 15 11 C 0.000000 12 H 2.637173 0.000000 13 H 4.572054 2.494319 0.000000 14 H 1.080707 3.717863 5.560544 0.000000 15 S 4.067478 5.617186 6.388128 3.797958 0.000000 16 O 4.909200 6.732882 7.421620 4.406927 1.407962 17 O 3.379709 4.943338 6.168911 3.183162 1.407347 18 H 1.080501 2.437901 4.764268 1.799523 4.793617 19 H 2.705275 4.922091 6.001433 2.094305 3.409501 16 17 18 19 16 O 0.000000 17 O 2.619247 0.000000 18 H 5.745309 3.852584 0.000000 19 H 3.430390 3.621614 3.727666 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5705026 0.5581563 0.5107725 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7661090523 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo irc.chk" B after Tr= -0.000424 -0.000012 0.000351 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131589802807E-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=1.74D-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=6.67D-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=9.96D-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 0.000018632 -0.000030708 -0.000014928 2 6 -0.000008360 -0.000001500 0.000033335 3 6 -0.000067122 -0.000004922 0.000100842 4 6 -0.000088129 -0.000002503 0.000050430 5 6 -0.000080115 -0.000034786 0.000019839 6 6 -0.000023741 -0.000040348 -0.000008181 7 1 -0.000013009 0.000003676 0.000017690 8 1 0.000009026 0.000000343 -0.000002236 9 1 0.000002001 0.000002324 0.000002869 10 6 -0.000156923 0.000032462 0.000169534 11 6 -0.000101134 0.000017239 0.000034208 12 1 -0.000009064 -0.000005099 0.000002263 13 1 -0.000000076 -0.000005306 -0.000001915 14 1 -0.000009794 0.000003226 0.000003765 15 16 0.000399086 0.000092879 -0.000255093 16 8 -0.000213299 -0.000079998 -0.000158650 17 8 0.000372678 0.000052062 -0.000010909 18 1 -0.000008985 0.000000377 0.000000765 19 1 -0.000021672 0.000000585 0.000016371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399086 RMS 0.000098902 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 = 0.000000012 at pt 25 Maximum DWI gradient std dev = 0.038034612 at pt 286 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 = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 11.30487 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.721745 -1.202984 -0.546502 2 6 0 -1.624699 -1.546250 0.155480 3 6 0 -0.816009 -0.550992 0.880945 4 6 0 -1.217977 0.874586 0.748534 5 6 0 -2.446471 1.159029 -0.013056 6 6 0 -3.152005 0.188082 -0.624057 7 1 0 0.535089 -1.976565 1.728492 8 1 0 -3.323247 -1.941711 -1.074163 9 1 0 -1.294998 -2.582683 0.226876 10 6 0 0.231260 -0.945112 1.624762 11 6 0 -0.505969 1.882623 1.279359 12 1 0 -2.753691 2.204129 -0.062394 13 1 0 -4.057220 0.400951 -1.189833 14 1 0 0.411436 1.745342 1.833823 15 16 0 2.313942 -0.099509 -0.907983 16 8 0 3.162981 -1.011152 -0.252145 17 8 0 2.061224 1.284289 -0.868090 18 1 0 -0.783661 2.922269 1.182078 19 1 0 0.848962 -0.270721 2.199773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346893 0.000000 3 C 2.468710 1.473369 0.000000 4 C 2.873106 2.525388 1.487073 0.000000 5 C 2.437098 2.832358 2.526226 1.473135 0.000000 6 C 1.458150 2.438903 2.875437 2.468960 1.346788 7 H 4.047345 2.706330 2.139173 3.487495 4.664188 8 H 1.089013 2.133888 3.470273 3.960546 3.392533 9 H 2.130093 1.089951 2.187465 3.497252 3.922228 10 C 3.674388 2.442282 1.343640 2.485833 3.778903 11 C 4.214783 3.777808 2.485426 1.343453 2.441203 12 H 3.441482 3.922683 3.497884 2.187169 1.090437 13 H 2.184027 3.393909 3.962293 3.470288 2.134009 14 H 4.916848 4.218680 2.772679 2.142674 3.452877 15 S 5.167830 4.328615 3.633276 4.020866 5.004633 16 O 5.895206 4.834704 4.162692 4.873413 6.019369 17 O 5.400624 4.758747 3.834821 3.678924 4.589781 18 H 4.874615 4.661428 3.486441 2.137661 2.702276 19 H 4.600118 3.453274 2.142425 2.773095 4.219085 6 7 8 9 10 6 C 0.000000 7 H 4.880046 0.000000 8 H 2.183561 4.768947 0.000000 9 H 3.442340 2.443655 2.493461 0.000000 10 C 4.217558 1.080263 4.572957 2.639164 0.000000 11 C 3.673686 4.022295 5.301099 4.655023 2.942600 12 H 2.130391 5.612625 4.305353 5.012488 4.655551 13 H 1.088499 5.937888 2.457675 4.305695 5.303291 14 H 4.600472 3.725450 5.999884 4.921991 2.704572 15 S 5.480866 3.693055 5.932894 4.525318 3.386356 16 O 6.438597 3.429397 6.604000 4.751078 3.481685 17 O 5.332821 4.438974 6.280293 5.236091 3.812257 18 H 4.043137 5.102573 5.932826 5.610559 4.022769 19 H 4.918562 1.797366 5.560413 3.719415 1.080275 11 12 13 14 15 11 C 0.000000 12 H 2.637408 0.000000 13 H 4.572050 2.494345 0.000000 14 H 1.080698 3.718085 5.560465 0.000000 15 S 4.082305 5.630513 6.396999 3.813201 0.000000 16 O 4.917381 6.736546 7.416508 4.418203 1.407865 17 O 3.400003 4.967762 6.190247 3.199171 1.407251 18 H 1.080482 2.438330 4.764367 1.799497 4.805689 19 H 2.705530 4.921523 6.000932 2.095199 3.440004 16 17 18 19 16 O 0.000000 17 O 2.619601 0.000000 18 H 5.753676 3.870341 0.000000 19 H 3.451786 3.646837 3.727781 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5629839 0.5557440 0.5089984 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5063626099 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132038736064E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-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 0.000017306 -0.000030320 -0.000011757 2 6 -0.000008032 -0.000002398 0.000032855 3 6 -0.000061267 -0.000005804 0.000095282 4 6 -0.000080678 -0.000003074 0.000044852 5 6 -0.000074200 -0.000033745 0.000017221 6 6 -0.000022331 -0.000039448 -0.000006974 7 1 -0.000012487 0.000003601 0.000016600 8 1 0.000008451 0.000000234 -0.000001724 9 1 0.000001830 0.000002146 0.000002903 10 6 -0.000148865 0.000030736 0.000157648 11 6 -0.000091183 0.000015624 0.000025731 12 1 -0.000008368 -0.000004901 0.000001932 13 1 -0.000000093 -0.000005156 -0.000001656 14 1 -0.000008825 0.000003014 0.000002891 15 16 0.000371094 0.000092558 -0.000226862 16 8 -0.000213563 -0.000067144 -0.000161371 17 8 0.000359906 0.000043524 -0.000002556 18 1 -0.000008005 0.000000163 0.000000035 19 1 -0.000020689 0.000000390 0.000014949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371094 RMS 0.000093371 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 = 0.000000012 at pt 27 Maximum DWI gradient std dev = 0.041202627 at pt 286 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 = 11.57403 # 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 -2.720810 -1.205282 -0.547501 2 6 0 -1.625365 -1.546902 0.157767 3 6 0 -0.821437 -0.550645 0.887159 4 6 0 -1.223802 0.874536 0.751698 5 6 0 -2.451695 1.156937 -0.011659 6 6 0 -3.153938 0.184930 -0.624758 7 1 0 0.525891 -1.974650 1.743190 8 1 0 -3.318909 -1.944704 -1.078016 9 1 0 -1.293559 -2.582671 0.229145 10 6 0 0.221630 -0.943524 1.637443 11 6 0 -0.512512 1.883831 1.281043 12 1 0 -2.761123 2.201385 -0.060650 13 1 0 -4.058572 0.396258 -1.192042 14 1 0 0.404586 1.747918 1.836336 15 16 0 2.322191 -0.095713 -0.915678 16 8 0 3.155529 -1.020179 -0.257849 17 8 0 2.080398 1.289711 -0.868209 18 1 0 -0.790613 2.923167 1.181833 19 1 0 0.835796 -0.268167 2.215097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346888 0.000000 3 C 2.468687 1.473377 0.000000 4 C 2.873081 2.525345 1.487074 0.000000 5 C 2.437136 2.832362 2.526153 1.473155 0.000000 6 C 1.458169 2.438877 2.875330 2.468929 1.346787 7 H 4.047253 2.706369 2.139128 3.487454 4.663941 8 H 1.088996 2.133893 3.470256 3.960485 3.392544 9 H 2.130123 1.089958 2.187467 3.497171 3.922236 10 C 3.674296 2.442313 1.343603 2.485791 3.778642 11 C 4.214590 3.777581 2.485408 1.343434 2.441286 12 H 3.441516 3.922666 3.497770 2.187189 1.090421 13 H 2.184027 3.393870 3.962165 3.470274 2.134009 14 H 4.916520 4.218309 2.772627 2.142635 3.452923 15 S 5.176733 4.340672 3.652340 4.036780 5.017606 16 O 5.886384 4.827745 4.165065 4.877260 6.020083 17 O 5.420281 4.778251 3.858610 3.703269 4.614236 18 H 4.874459 4.661227 3.486424 2.137652 2.702440 19 H 4.599954 3.453271 2.142343 2.772950 4.218644 6 7 8 9 10 6 C 0.000000 7 H 4.879764 0.000000 8 H 2.183574 4.768918 0.000000 9 H 3.442350 2.443853 2.493535 0.000000 10 C 4.217276 1.080268 4.572909 2.639300 0.000000 11 C 3.673618 4.022404 5.300821 4.654693 2.942774 12 H 2.130402 5.612269 4.305370 5.012476 4.655189 13 H 1.088501 5.937516 2.457683 4.305705 5.302936 14 H 4.600327 3.725709 5.999443 4.921459 2.704975 15 S 5.491028 3.718424 5.938614 4.535331 3.413147 16 O 6.433994 3.439501 6.591340 4.740562 3.493676 17 O 5.355192 4.460039 6.297458 5.251963 3.836750 18 H 4.043144 5.102637 5.932568 5.610242 4.022873 19 H 4.918135 1.797448 5.560301 3.719555 1.080273 11 12 13 14 15 11 C 0.000000 12 H 2.637656 0.000000 13 H 4.572042 2.494375 0.000000 14 H 1.080690 3.718319 5.560381 0.000000 15 S 4.096306 5.643387 6.405666 3.827501 0.000000 16 O 4.925037 6.739743 7.410956 4.428957 1.407775 17 O 3.419861 4.992357 6.212092 3.214477 1.407166 18 H 1.080464 2.438779 4.764463 1.799468 4.816922 19 H 2.705825 4.920929 6.000409 2.096188 3.469995 16 17 18 19 16 O 0.000000 17 O 2.619932 0.000000 18 H 5.761484 3.887615 0.000000 19 H 3.473060 3.671893 3.727929 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5557052 0.5534052 0.5072481 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2530973519 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo irc.chk" B after Tr= -0.000408 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132461563379E-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=1.67D-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=9.71D-09 Max=9.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015970 -0.000029932 -0.000008684 2 6 -0.000007449 -0.000003136 0.000032119 3 6 -0.000055492 -0.000006144 0.000089217 4 6 -0.000073661 -0.000003299 0.000039526 5 6 -0.000068741 -0.000032676 0.000014788 6 6 -0.000021174 -0.000038666 -0.000005686 7 1 -0.000011838 0.000003578 0.000015432 8 1 0.000007862 0.000000097 -0.000001239 9 1 0.000001696 0.000001999 0.000002907 10 6 -0.000139760 0.000029506 0.000145234 11 6 -0.000082333 0.000014300 0.000018143 12 1 -0.000007729 -0.000004723 0.000001621 13 1 -0.000000129 -0.000005033 -0.000001390 14 1 -0.000007972 0.000002841 0.000002100 15 16 0.000342889 0.000092220 -0.000198596 16 8 -0.000213205 -0.000054729 -0.000163835 17 8 0.000347795 0.000033552 0.000005418 18 1 -0.000007158 -0.000000038 -0.000000584 19 1 -0.000019572 0.000000282 0.000013509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347795 RMS 0.000087999 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 = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.044762002 at pt 286 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 = 11.84319 # 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 -2.719913 -1.207696 -0.548317 2 6 0 -1.626008 -1.547626 0.160142 3 6 0 -0.826763 -0.550322 0.893254 4 6 0 -1.229482 0.874455 0.754628 5 6 0 -2.456850 1.154767 -0.010376 6 6 0 -3.155888 0.181657 -0.625382 7 1 0 0.516799 -1.972703 1.757743 8 1 0 -3.314674 -1.947844 -1.081531 9 1 0 -1.292105 -2.582725 0.231574 10 6 0 0.212138 -0.941904 1.649906 11 6 0 -0.518791 1.885039 1.282267 12 1 0 -2.768468 2.198560 -0.059099 13 1 0 -4.059999 0.391403 -1.194092 14 1 0 0.398066 1.750530 1.838285 15 16 0 2.330146 -0.091783 -0.923066 16 8 0 3.147646 -1.029275 -0.263978 17 8 0 2.100026 1.295266 -0.867853 18 1 0 -0.797260 2.924062 1.181026 19 1 0 0.822781 -0.265553 2.230122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346883 0.000000 3 C 2.468660 1.473384 0.000000 4 C 2.873048 2.525297 1.487074 0.000000 5 C 2.437174 2.832367 2.526076 1.473173 0.000000 6 C 1.458189 2.438852 2.875217 2.468894 1.346785 7 H 4.047154 2.706408 2.139081 3.487413 4.663679 8 H 1.088980 2.133898 3.470237 3.960414 3.392556 9 H 2.130157 1.089965 2.187470 3.497084 3.922246 10 C 3.674201 2.442351 1.343568 2.485750 3.778368 11 C 4.214379 3.777338 2.485390 1.343415 2.441372 12 H 3.441551 3.922651 3.497648 2.187209 1.090405 13 H 2.184028 3.393832 3.962029 3.470256 2.134009 14 H 4.916174 4.217923 2.772582 2.142600 3.452974 15 S 5.185440 4.352467 3.670878 4.052064 5.030131 16 O 5.877154 4.820409 4.167075 4.880676 6.020360 17 O 5.440472 4.798139 3.882498 3.727621 4.638979 18 H 4.874285 4.661011 3.486407 2.137644 2.702607 19 H 4.599787 3.453273 2.142267 2.772812 4.218189 6 7 8 9 10 6 C 0.000000 7 H 4.879466 0.000000 8 H 2.183589 4.768887 0.000000 9 H 3.442364 2.444065 2.493613 0.000000 10 C 4.216981 1.080275 4.572862 2.639452 0.000000 11 C 3.673543 4.022523 5.300519 4.654340 2.942961 12 H 2.130415 5.611891 4.305389 5.012466 4.654806 13 H 1.088504 5.937122 2.457694 4.305717 5.302564 14 H 4.600175 3.725996 5.998978 4.920904 2.705412 15 S 5.500905 3.743370 5.944247 4.545183 3.439309 16 O 6.428959 3.449459 6.578279 4.729712 3.505395 17 O 5.378063 4.481069 6.315252 5.268217 3.861109 18 H 4.043145 5.102711 5.932286 5.609905 4.022987 19 H 4.917693 1.797533 5.560188 3.719707 1.080271 11 12 13 14 15 11 C 0.000000 12 H 2.637917 0.000000 13 H 4.572030 2.494409 0.000000 14 H 1.080683 3.718566 5.560295 0.000000 15 S 4.109472 5.655791 6.414115 3.840847 0.000000 16 O 4.932227 6.742499 7.404971 4.439259 1.407691 17 O 3.439339 5.017196 6.234526 3.229105 1.407092 18 H 1.080446 2.439246 4.764558 1.799437 4.827338 19 H 2.706158 4.920310 5.999865 2.097262 3.499276 16 17 18 19 16 O 0.000000 17 O 2.620241 0.000000 18 H 5.768813 3.904504 0.000000 19 H 3.494109 3.696614 3.728107 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5486970 0.5511450 0.5055218 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0067959872 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132858899839E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-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=5.68D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.13D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.14D-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=9.58D-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 0.000014642 -0.000029520 -0.000005762 2 6 -0.000006634 -0.000003720 0.000031156 3 6 -0.000049859 -0.000006015 0.000082787 4 6 -0.000067074 -0.000003225 0.000034446 5 6 -0.000063721 -0.000031584 0.000012545 6 6 -0.000020225 -0.000037985 -0.000004351 7 1 -0.000011077 0.000003600 0.000014210 8 1 0.000007263 -0.000000063 -0.000000783 9 1 0.000001594 0.000001888 0.000002879 10 6 -0.000129833 0.000028696 0.000132578 11 6 -0.000074475 0.000013255 0.000011345 12 1 -0.000007144 -0.000004562 0.000001338 13 1 -0.000000186 -0.000004935 -0.000001115 14 1 -0.000007221 0.000002704 0.000001384 15 16 0.000314941 0.000092040 -0.000170702 16 8 -0.000212342 -0.000042614 -0.000166061 17 8 0.000336128 0.000022009 0.000013136 18 1 -0.000006434 -0.000000216 -0.000001104 19 1 -0.000018343 0.000000247 0.000012073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336128 RMS 0.000082868 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 = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.048832763 at pt 381 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 = 12.11235 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001430 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.766838 -1.137101 -0.432426 2 6 0 -1.612553 -1.553250 0.143980 3 6 0 -0.632608 -0.604164 0.661516 4 6 0 -0.931744 0.813368 0.528718 5 6 0 -2.175225 1.198153 -0.124542 6 6 0 -3.057830 0.272382 -0.573867 7 1 0 0.849040 -2.091730 1.130398 8 1 0 -3.505431 -1.847340 -0.804731 9 1 0 -1.384756 -2.612455 0.255681 10 6 0 0.594125 -1.039582 1.109929 11 6 0 0.011435 1.761226 0.854091 12 1 0 -2.372703 2.265633 -0.228680 13 1 0 -3.994876 0.555704 -1.047730 14 1 0 0.818371 1.591489 1.558894 15 16 0 1.930694 -0.169227 -0.579602 16 8 0 3.206613 -0.647476 -0.148118 17 8 0 1.399835 1.190605 -0.523096 18 1 0 -0.093851 2.799026 0.558376 19 1 0 1.197429 -0.470937 1.810783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355654 0.000000 3 C 2.456760 1.459075 0.000000 4 C 2.845294 2.492470 1.454824 0.000000 5 C 2.428624 2.821157 2.499180 1.456384 0.000000 6 C 1.446142 2.436609 2.859406 2.455321 1.355705 7 H 4.053184 2.705996 2.151275 3.460173 4.641592 8 H 1.090216 2.137646 3.456657 3.934631 3.392217 9 H 2.135488 1.089166 2.182581 3.466414 3.910261 10 C 3.699249 2.462994 1.376785 2.469717 3.768378 11 C 4.215949 3.758636 2.459053 1.376186 2.460946 12 H 3.431538 3.911595 3.472191 2.181534 1.090576 13 H 2.179969 3.397547 3.946094 3.454614 2.139194 14 H 4.925879 4.219094 2.780561 2.174773 3.456918 15 S 4.798463 3.872168 2.880983 3.222951 4.351480 16 O 6.000223 4.912241 3.923902 4.440515 5.689559 17 O 4.773636 4.128948 2.958940 2.585514 3.597215 18 H 4.860005 4.628228 3.447115 2.155408 2.713170 19 H 4.603387 3.441748 2.165087 2.797589 4.231565 6 7 8 9 10 6 C 0.000000 7 H 4.874133 0.000000 8 H 2.178731 4.771359 0.000000 9 H 3.436511 2.454817 2.491413 0.000000 10 C 4.230034 1.082781 4.596167 2.668265 0.000000 11 C 3.698122 3.952619 5.304883 4.629959 2.872195 12 H 2.135790 5.586889 4.304817 5.000638 4.638792 13 H 1.087600 5.934363 2.464391 4.306836 5.315953 14 H 4.616670 3.708187 6.008954 4.921918 2.678505 15 S 5.008035 2.791073 5.693698 4.202293 2.323456 16 O 6.345916 3.046083 6.849989 5.010475 2.926008 17 O 4.551536 3.716334 5.776683 4.777416 2.879179 18 H 4.055992 5.013556 5.923315 5.571552 3.938583 19 H 4.934198 1.792001 5.554484 3.697583 1.085601 11 12 13 14 15 11 C 0.000000 12 H 2.666634 0.000000 13 H 4.595730 2.495225 0.000000 14 H 1.084759 3.719253 5.570878 0.000000 15 S 3.076634 4.956906 5.988076 2.985055 0.000000 16 O 4.124976 6.294558 7.356520 3.691959 1.429290 17 O 2.037132 3.933753 5.457220 2.198521 1.460872 18 H 1.084233 2.469238 4.778083 1.814202 3.768860 19 H 2.702664 4.939035 6.015407 2.112045 2.518461 16 17 18 19 16 O 0.000000 17 O 2.604534 0.000000 18 H 4.823958 2.446977 0.000000 19 H 2.811633 2.872052 3.732102 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0250453 0.6933456 0.5932483 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6549095440 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo irc.chk" B after Tr= 0.021067 -0.003763 -0.017985 Rot= 0.999996 -0.000249 -0.001393 0.002335 Ang= -0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.391519173650E-02 A.U. after 18 cycles NFock= 17 Conv=0.63D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.12D-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=9.47D-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=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.32D-06 Max=9.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.50D-06 Max=2.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.29D-07 Max=6.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.73D-07 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=3.62D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.90D-09 Max=5.47D-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 -0.000146641 0.000263395 0.000026872 2 6 0.000245111 0.000142640 0.000243039 3 6 -0.000363118 0.000311647 -0.000512745 4 6 -0.000204977 -0.000692797 -0.000476023 5 6 0.000464472 -0.000006733 0.000197833 6 6 -0.000011677 -0.000232648 0.000092303 7 1 0.000050231 0.000028816 -0.000095655 8 1 0.000004819 0.000003926 0.000009282 9 1 0.000003781 0.000009072 0.000010981 10 6 0.001631673 0.000543186 -0.001605803 11 6 0.002515017 -0.000560138 -0.001869763 12 1 0.000027175 -0.000005325 0.000003953 13 1 0.000006401 0.000011289 0.000017649 14 1 -0.000182102 0.000055786 0.000045123 15 16 -0.001704578 -0.001022796 0.001852843 16 8 -0.000153537 0.000382522 0.000171041 17 8 -0.002221893 0.000964258 0.002029666 18 1 0.000156118 -0.000078082 -0.000173825 19 1 -0.000116274 -0.000118021 0.000033228 ------------------------------------------------------------------- Cartesian Forces: Max 0.002515017 RMS 0.000785527 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 = 0.000000864 at pt 73 Maximum DWI gradient std dev = 0.078836522 at pt 1 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 0.26913 # 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 -2.767402 -1.135689 -0.432001 2 6 0 -1.611472 -1.552129 0.145394 3 6 0 -0.633636 -0.602470 0.658307 4 6 0 -0.931384 0.809641 0.525528 5 6 0 -2.172545 1.197675 -0.123407 6 6 0 -3.057678 0.271415 -0.573049 7 1 0 0.855061 -2.088507 1.119361 8 1 0 -3.504965 -1.847287 -0.803915 9 1 0 -1.384284 -2.611374 0.256861 10 6 0 0.605043 -1.035015 1.096373 11 6 0 0.028790 1.755575 0.838475 12 1 0 -2.370321 2.265006 -0.227663 13 1 0 -3.994445 0.556924 -1.045988 14 1 0 0.814845 1.590803 1.568590 15 16 0 1.925210 -0.171513 -0.574029 16 8 0 3.205964 -0.645396 -0.147053 17 8 0 1.386965 1.195025 -0.510700 18 1 0 -0.075803 2.792173 0.536529 19 1 0 1.193125 -0.474876 1.817189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357564 0.000000 3 C 2.454801 1.456398 0.000000 4 C 2.841150 2.486962 1.449256 0.000000 5 C 2.427689 2.819304 2.493961 1.453330 0.000000 6 C 1.443640 2.435772 2.855853 2.453097 1.357791 7 H 4.054235 2.705568 2.153391 3.455906 4.637873 8 H 1.090272 2.138603 3.454301 3.930650 3.392673 9 H 2.136631 1.089055 2.181817 3.461307 3.908301 10 C 3.703977 2.466720 1.383229 2.467636 3.766665 11 C 4.218081 3.756558 2.455942 1.383713 2.466242 12 H 3.429891 3.909672 3.467483 2.180807 1.090495 13 H 2.178888 3.397949 3.942569 3.451937 2.140335 14 H 4.926319 4.217881 2.781576 2.178878 3.455706 15 S 4.792746 3.864167 2.872641 3.214315 4.343884 16 O 6.000223 4.910741 3.923388 4.437020 5.685581 17 O 4.764156 4.119215 2.946251 2.568469 3.580519 18 H 4.859100 4.624308 3.442326 2.159299 2.715560 19 H 4.602315 3.438188 2.167105 2.798556 4.229785 6 7 8 9 10 6 C 0.000000 7 H 4.872680 0.000000 8 H 2.177674 4.771478 0.000000 9 H 3.435036 2.456006 2.491257 0.000000 10 C 4.231933 1.082997 4.600332 2.673409 0.000000 11 C 3.704243 3.941902 5.307117 4.626587 2.861114 12 H 2.136857 5.583067 4.304700 4.998611 4.636378 13 H 1.087528 5.933359 2.465446 4.306793 5.317826 14 H 4.617775 3.706851 6.009160 4.920884 2.676177 15 S 5.002535 2.772662 5.687519 4.194765 2.297546 16 O 6.344700 3.035311 6.849275 5.009850 2.909072 17 O 4.540022 3.704268 5.768242 4.770498 2.857825 18 H 4.059183 5.002723 5.922882 5.566746 3.927383 19 H 4.933510 1.790267 5.552094 3.693547 1.085896 11 12 13 14 15 11 C 0.000000 12 H 2.674304 0.000000 13 H 4.601563 2.494990 0.000000 14 H 1.085403 3.718381 5.570834 0.000000 15 S 3.050449 4.950573 5.982948 2.988224 0.000000 16 O 4.102482 6.290619 7.355239 3.696142 1.430805 17 O 1.994776 3.916908 5.445482 2.192581 1.470082 18 H 1.084733 2.475219 4.780842 1.817056 3.744439 19 H 2.699717 4.938271 6.014422 2.114694 2.519108 16 17 18 19 16 O 0.000000 17 O 2.613071 0.000000 18 H 4.801474 2.405673 0.000000 19 H 2.817595 2.871448 3.731472 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0382657 0.6957556 0.5945175 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9746194403 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo irc.chk" B after Tr= 0.000210 -0.000076 -0.000126 Rot= 1.000000 0.000031 -0.000005 0.000024 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.462139849930E-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=1.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.90D-04 Max=6.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.75D-05 Max=8.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.89D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.25D-06 Max=8.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.62D-06 Max=3.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.95D-07 Max=7.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.99D-07 Max=1.69D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.21D-08 Max=3.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.97D-09 Max=5.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000310577 0.000576944 0.000064061 2 6 0.000510254 0.000372120 0.000562104 3 6 -0.000782429 0.000653039 -0.001158113 4 6 -0.000308095 -0.001503104 -0.001127922 5 6 0.000992603 -0.000075068 0.000487537 6 6 -0.000016613 -0.000504085 0.000221130 7 1 0.000133763 0.000071138 -0.000243553 8 1 0.000015694 0.000003598 0.000016558 9 1 0.000012059 0.000025132 0.000025462 10 6 0.003836109 0.001411401 -0.004059528 11 6 0.006056123 -0.001596482 -0.004832923 12 1 0.000059583 -0.000015804 0.000023505 13 1 0.000012035 0.000030454 0.000039935 14 1 -0.000292134 0.000063394 0.000180829 15 16 -0.004273516 -0.002365689 0.004509178 16 8 -0.000245809 0.000813676 0.000451774 17 8 -0.005603226 0.002394917 0.005200933 18 1 0.000419805 -0.000158421 -0.000495448 19 1 -0.000215631 -0.000197158 0.000134480 ------------------------------------------------------------------- Cartesian Forces: Max 0.006056123 RMS 0.001939978 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 = 0.000005144 at pt 68 Maximum DWI gradient std dev = 0.040024658 at pt 20 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 = 0.26904 NET REACTION COORDINATE UP TO THIS POINT = 0.53817 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.768166 -1.134113 -0.431746 2 6 0 -1.610278 -1.550957 0.146968 3 6 0 -0.635387 -0.600647 0.655013 4 6 0 -0.931691 0.805545 0.522284 5 6 0 -2.169885 1.197239 -0.121985 6 6 0 -3.057663 0.270111 -0.572340 7 1 0 0.859943 -2.085558 1.110208 8 1 0 -3.504346 -1.847329 -0.803453 9 1 0 -1.383765 -2.610294 0.257782 10 6 0 0.616174 -1.030426 1.083441 11 6 0 0.046774 1.750094 0.822912 12 1 0 -2.368169 2.264334 -0.226686 13 1 0 -3.993935 0.558091 -1.044633 14 1 0 0.809651 1.591289 1.579454 15 16 0 1.920187 -0.174148 -0.568849 16 8 0 3.205613 -0.643693 -0.145959 17 8 0 1.373859 1.200583 -0.498458 18 1 0 -0.059811 2.786028 0.517175 19 1 0 1.187400 -0.479648 1.825108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359917 0.000000 3 C 2.452422 1.453138 0.000000 4 C 2.836386 2.480816 1.443187 0.000000 5 C 2.426746 2.817460 2.488133 1.449701 0.000000 6 C 1.440632 2.434875 2.851672 2.450438 1.360344 7 H 4.055372 2.704740 2.155963 3.451678 4.634103 8 H 1.090324 2.139774 3.451415 3.926051 3.393314 9 H 2.138019 1.088937 2.180950 3.455762 3.906344 10 C 3.709487 2.470834 1.390923 2.466084 3.765324 11 C 4.220984 3.754952 2.453471 1.392819 2.472258 12 H 3.428045 3.907745 3.462375 2.180021 1.090399 13 H 2.177543 3.398503 3.938441 3.448740 2.141717 14 H 4.926816 4.216846 2.783399 2.183409 3.453666 15 S 4.787586 3.856446 2.865432 3.206802 4.336944 16 O 6.000685 4.909353 3.923862 4.434425 5.682041 17 O 4.755168 4.110063 2.934620 2.552162 3.563687 18 H 4.858306 4.620654 3.438001 2.163911 2.717570 19 H 4.600893 3.433782 2.169404 2.799932 4.227823 6 7 8 9 10 6 C 0.000000 7 H 4.871117 0.000000 8 H 2.176348 4.771360 0.000000 9 H 3.433333 2.456869 2.491024 0.000000 10 C 4.234393 1.083256 4.605039 2.679077 0.000000 11 C 3.711416 3.931413 5.310083 4.623722 2.850154 12 H 2.138178 5.579386 4.304572 4.996575 4.634455 13 H 1.087474 5.932314 2.466558 4.306732 5.320262 14 H 4.618641 3.707010 6.009403 4.920487 2.675229 15 S 4.997636 2.756235 5.681561 4.187389 2.272382 16 O 6.343932 3.026400 6.848693 5.009284 2.892435 17 O 4.528755 3.694677 5.760180 4.764365 2.837938 18 H 4.062511 4.992993 5.922573 5.562412 3.917005 19 H 4.932591 1.788087 5.549087 3.688774 1.086151 11 12 13 14 15 11 C 0.000000 12 H 2.682918 0.000000 13 H 4.608246 2.494679 0.000000 14 H 1.086073 3.716675 5.570258 0.000000 15 S 3.024795 4.945025 5.978243 2.994205 0.000000 16 O 4.080097 6.287303 7.354278 3.703084 1.432350 17 O 1.951701 3.899769 5.433628 2.188311 1.480985 18 H 1.085354 2.480727 4.783333 1.819836 3.723236 19 H 2.697624 4.937749 6.013198 2.119392 2.522169 16 17 18 19 16 O 0.000000 17 O 2.623154 0.000000 18 H 4.781812 2.366550 0.000000 19 H 2.825810 2.873483 3.732407 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0506209 0.6979818 0.5956519 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2638108156 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo irc.chk" B after Tr= 0.000145 -0.000069 -0.000061 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.606383764534E-02 A.U. after 16 cycles NFock= 15 Conv=0.66D-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=6.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.43D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.20D-04 Max=6.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.47D-05 Max=9.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.84D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.34D-06 Max=9.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.54D-06 Max=2.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=8.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.21D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=4.94D-08 Max=4.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.68D-09 Max=7.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000581851 0.001027036 0.000072174 2 6 0.000859354 0.000701405 0.001025509 3 6 -0.001402799 0.001075295 -0.002051432 4 6 -0.000568603 -0.002577119 -0.001994088 5 6 0.001665590 -0.000179314 0.000966716 6 6 -0.000059679 -0.000950411 0.000374270 7 1 0.000220448 0.000135057 -0.000410831 8 1 0.000035164 0.000000523 0.000016751 9 1 0.000025311 0.000048743 0.000038753 10 6 0.006788995 0.002673461 -0.007238996 11 6 0.011009143 -0.003062641 -0.008932653 12 1 0.000102271 -0.000032488 0.000044140 13 1 0.000024595 0.000055390 0.000055588 14 1 -0.000461009 0.000103430 0.000408440 15 16 -0.007426697 -0.004502254 0.007818188 16 8 -0.000240013 0.001229483 0.000851282 17 8 -0.010334980 0.004849461 0.009487609 18 1 0.000725369 -0.000274562 -0.000859678 19 1 -0.000380607 -0.000320496 0.000328260 ------------------------------------------------------------------- Cartesian Forces: Max 0.011009143 RMS 0.003515111 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 = 0.000005490 at pt 68 Maximum DWI gradient std dev = 0.016497418 at pt 11 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 = 0.80727 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.769109 -1.132411 -0.431623 2 6 0 -1.608965 -1.549766 0.148663 3 6 0 -0.637654 -0.598857 0.651606 4 6 0 -0.932539 0.801286 0.518976 5 6 0 -2.167240 1.196870 -0.120326 6 6 0 -3.057759 0.268526 -0.571709 7 1 0 0.864126 -2.082797 1.102277 8 1 0 -3.503617 -1.847446 -0.803249 9 1 0 -1.383235 -2.609255 0.258484 10 6 0 0.627420 -1.025846 1.071124 11 6 0 0.065224 1.744761 0.807447 12 1 0 -2.366188 2.263654 -0.225811 13 1 0 -3.993349 0.559215 -1.043633 14 1 0 0.803126 1.592781 1.590742 15 16 0 1.915535 -0.177077 -0.563982 16 8 0 3.205467 -0.642280 -0.144848 17 8 0 1.360607 1.207070 -0.486359 18 1 0 -0.045530 2.780522 0.500026 19 1 0 1.180620 -0.485029 1.833904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362663 0.000000 3 C 2.449727 1.449353 0.000000 4 C 2.831221 2.474294 1.436993 0.000000 5 C 2.425840 2.815676 2.481965 1.445573 0.000000 6 C 1.437208 2.433953 2.847063 2.447446 1.363303 7 H 4.056658 2.703642 2.158824 3.447634 4.630351 8 H 1.090359 2.141134 3.448089 3.921033 3.394134 9 H 2.139618 1.088822 2.179939 3.450040 3.904452 10 C 3.715644 2.475247 1.399545 2.465107 3.764325 11 C 4.224554 3.753774 2.451708 1.403172 2.478880 12 H 3.426071 3.905866 3.457118 2.179123 1.090292 13 H 2.175987 3.399214 3.933911 3.445127 2.143309 14 H 4.927220 4.215849 2.785875 2.188077 3.450735 15 S 4.782894 3.848928 2.859078 3.200237 4.330544 16 O 6.001502 4.907998 3.925023 4.432566 5.678825 17 O 4.746653 4.101434 2.923933 2.536509 3.546800 18 H 4.857664 4.617270 3.434209 2.168991 2.719273 19 H 4.599139 3.428628 2.171844 2.801621 4.225632 6 7 8 9 10 6 C 0.000000 7 H 4.869510 0.000000 8 H 2.174796 4.771120 0.000000 9 H 3.431454 2.457595 2.490713 0.000000 10 C 4.237316 1.083579 4.610180 2.685200 0.000000 11 C 3.719458 3.921144 5.313654 4.621347 2.839341 12 H 2.139732 5.575875 4.304454 4.994596 4.632984 13 H 1.087446 5.931291 2.467720 4.306670 5.323169 14 H 4.619122 3.708395 6.009525 4.920589 2.675460 15 S 4.993224 2.741104 5.675790 4.180170 2.247938 16 O 6.343484 3.018657 6.848191 5.008777 2.876115 17 O 4.517755 3.686934 5.752491 4.758970 2.819439 18 H 4.065989 4.984180 5.922414 5.558552 3.907359 19 H 4.931398 1.785584 5.545524 3.683428 1.086438 11 12 13 14 15 11 C 0.000000 12 H 2.692329 0.000000 13 H 4.615629 2.494314 0.000000 14 H 1.086807 3.714093 5.569054 0.000000 15 S 2.999655 4.940109 5.973868 3.002114 0.000000 16 O 4.057826 6.284453 7.353527 3.712009 1.433880 17 O 1.908157 3.882429 5.421726 2.184928 1.493263 18 H 1.086082 2.485849 4.785642 1.822253 3.704765 19 H 2.696235 4.937361 6.011707 2.125776 2.526815 16 17 18 19 16 O 0.000000 17 O 2.634432 0.000000 18 H 4.764496 2.329363 0.000000 19 H 2.835523 2.877362 3.734501 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0621818 0.7000562 0.5966690 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5287483746 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo irc.chk" B after Tr= 0.000094 -0.000061 -0.000019 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.845618211446E-02 A.U. after 16 cycles NFock= 15 Conv=0.84D-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=6.56D-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=9.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=3.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.02D-06 Max=8.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.81D-07 Max=7.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=2.31D-07 Max=2.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 27 RMS=5.67D-08 Max=5.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.07D-08 Max=8.80D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.12D-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 -0.000983766 0.001619141 0.000046312 2 6 0.001317580 0.001094140 0.001635511 3 6 -0.002282235 0.001475645 -0.003191343 4 6 -0.001038887 -0.003834722 -0.003095278 5 6 0.002463436 -0.000268090 0.001637894 6 6 -0.000147740 -0.001597518 0.000544027 7 1 0.000305723 0.000202432 -0.000579802 8 1 0.000062682 -0.000006276 0.000009507 9 1 0.000040542 0.000074985 0.000046253 10 6 0.010382557 0.004189590 -0.010877653 11 6 0.017209836 -0.004820825 -0.013947238 12 1 0.000149589 -0.000052545 0.000063122 13 1 0.000043898 0.000085508 0.000062571 14 1 -0.000702506 0.000192440 0.000701063 15 16 -0.010921117 -0.007523342 0.011538915 16 8 -0.000113213 0.001608662 0.001359792 17 8 -0.016207107 0.008448257 0.014665765 18 1 0.001030553 -0.000397918 -0.001215197 19 1 -0.000609825 -0.000489563 0.000595778 ------------------------------------------------------------------- Cartesian Forces: Max 0.017209836 RMS 0.005443899 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 = 0.000004032 at pt 69 Maximum DWI gradient std dev = 0.008476951 at pt 15 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 = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 1.07640 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.770199 -1.130630 -0.431585 2 6 0 -1.607565 -1.548583 0.150453 3 6 0 -0.640197 -0.597272 0.648104 4 6 0 -0.933723 0.797102 0.515582 5 6 0 -2.164622 1.196578 -0.118485 6 6 0 -3.057937 0.266738 -0.571122 7 1 0 0.867912 -2.080200 1.095056 8 1 0 -3.502802 -1.847622 -0.803227 9 1 0 -1.382731 -2.608289 0.259002 10 6 0 0.638656 -1.021312 1.059334 11 6 0 0.083986 1.739500 0.792033 12 1 0 -2.364337 2.262993 -0.225038 13 1 0 -3.992698 0.560322 -1.042916 14 1 0 0.795557 1.595134 1.601843 15 16 0 1.911145 -0.180257 -0.559349 16 8 0 3.205473 -0.641058 -0.143715 17 8 0 1.347260 1.214329 -0.474345 18 1 0 -0.032643 2.775537 0.484745 19 1 0 1.173149 -0.490835 1.842995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365712 0.000000 3 C 2.446856 1.445147 0.000000 4 C 2.825936 2.467716 1.431083 0.000000 5 C 2.425005 2.813992 2.475769 1.441088 0.000000 6 C 1.433492 2.433031 2.842269 2.444278 1.366563 7 H 4.058099 2.702384 2.161766 3.443914 4.626685 8 H 1.090368 2.142627 3.444451 3.915863 3.395106 9 H 2.141367 1.088719 2.178748 3.444434 3.902673 10 C 3.722241 2.479837 1.408682 2.464685 3.763597 11 C 4.228624 3.752927 2.450645 1.414310 2.485970 12 H 3.424042 3.904076 3.451978 2.178075 1.090174 13 H 2.174293 3.400069 3.929228 3.441265 2.145053 14 H 4.927396 4.214794 2.788845 2.192539 3.446888 15 S 4.778547 3.841544 2.853278 3.194368 4.324571 16 O 6.002600 4.906677 3.926586 4.431244 5.675867 17 O 4.738579 4.093294 2.914066 2.521294 3.529911 18 H 4.857161 4.614125 3.430984 2.174190 2.720723 19 H 4.597069 3.422850 2.174240 2.803519 4.223208 6 7 8 9 10 6 C 0.000000 7 H 4.867911 0.000000 8 H 2.173084 4.770818 0.000000 9 H 3.429460 2.458304 2.490310 0.000000 10 C 4.240549 1.084010 4.615582 2.691660 0.000000 11 C 3.728123 3.911070 5.317645 4.619377 2.828637 12 H 2.141469 5.572558 4.304365 4.992717 4.631871 13 H 1.087455 5.930330 2.468936 4.306624 5.326393 14 H 4.619072 3.710815 6.009394 4.921069 2.676700 15 S 4.989160 2.726751 5.670133 4.173087 2.224126 16 O 6.343270 3.011623 6.847752 5.008372 2.860152 17 O 4.507001 3.680586 5.745155 4.754267 2.802210 18 H 4.069562 4.976109 5.922370 5.555112 3.898314 19 H 4.929906 1.782881 5.541469 3.677658 1.086836 11 12 13 14 15 11 C 0.000000 12 H 2.702363 0.000000 13 H 4.623510 2.493907 0.000000 14 H 1.087642 3.710587 5.567133 0.000000 15 S 2.974931 4.935685 5.969728 3.011197 0.000000 16 O 4.035637 6.281951 7.352927 3.722261 1.435400 17 O 1.864237 3.864945 5.409819 2.181731 1.506673 18 H 1.086923 2.490640 4.787792 1.824054 3.688518 19 H 2.695402 4.937017 6.009941 2.133541 2.532263 16 17 18 19 16 O 0.000000 17 O 2.646646 0.000000 18 H 4.749051 2.293764 0.000000 19 H 2.846037 2.882355 3.737374 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0730517 0.7020168 0.5975878 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7761203496 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo irc.chk" B after Tr= 0.000057 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119333196557E-01 A.U. after 17 cycles NFock= 16 Conv=0.59D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=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=6.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=9.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.54D-05 Max=3.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.32D-06 Max=7.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.48D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.91D-07 Max=6.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=2.09D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=5.88D-08 Max=5.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=1.21D-08 Max=1.13D-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 -0.001469775 0.002257920 0.000008658 2 6 0.001823439 0.001475354 0.002317452 3 6 -0.003188976 0.001657526 -0.004461009 4 6 -0.001567330 -0.004956225 -0.004350809 5 6 0.003278273 -0.000305812 0.002418404 6 6 -0.000265016 -0.002343463 0.000731708 7 1 0.000397179 0.000267647 -0.000756119 8 1 0.000094184 -0.000016507 -0.000002670 9 1 0.000052213 0.000097274 0.000047525 10 6 0.014121307 0.005751265 -0.014535996 11 6 0.023899116 -0.006719192 -0.019330778 12 1 0.000195411 -0.000071182 0.000078469 13 1 0.000068417 0.000118482 0.000061442 14 1 -0.000985223 0.000322398 0.000975513 15 16 -0.014469288 -0.011099231 0.015335453 16 8 0.000079796 0.001974523 0.001922322 17 8 -0.022504191 0.012777864 0.020195166 18 1 0.001302775 -0.000510071 -0.001518262 19 1 -0.000862311 -0.000678570 0.000863529 ------------------------------------------------------------------- Cartesian Forces: Max 0.023899116 RMS 0.007510793 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 = 0.000001606 at pt 25 Maximum DWI gradient std dev = 0.005547431 at pt 12 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 = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 1.34554 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.771391 -1.128829 -0.431584 2 6 0 -1.606127 -1.547440 0.152303 3 6 0 -0.642752 -0.596032 0.644526 4 6 0 -0.935005 0.793215 0.512084 5 6 0 -2.162061 1.196362 -0.116518 6 6 0 -3.058164 0.264838 -0.570540 7 1 0 0.871605 -2.077712 1.088055 8 1 0 -3.501925 -1.847847 -0.803319 9 1 0 -1.382289 -2.607417 0.259385 10 6 0 0.649764 -1.016823 1.047929 11 6 0 0.102914 1.734193 0.776588 12 1 0 -2.362582 2.262368 -0.224343 13 1 0 -3.991990 0.561437 -1.042405 14 1 0 0.787265 1.598175 1.612208 15 16 0 1.906896 -0.183645 -0.554850 16 8 0 3.205574 -0.639929 -0.142557 17 8 0 1.333857 1.222201 -0.462338 18 1 0 -0.020811 2.770919 0.470951 19 1 0 1.165356 -0.496873 1.851839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368941 0.000000 3 C 2.443970 1.440677 0.000000 4 C 2.820829 2.461404 1.425819 0.000000 5 C 2.424266 2.812432 2.469851 1.436431 0.000000 6 C 1.429635 2.432132 2.837551 2.441119 1.369990 7 H 4.059692 2.701106 2.164572 3.440611 4.623168 8 H 1.090346 2.144181 3.440664 3.910828 3.396195 9 H 2.143190 1.088634 2.177365 3.439218 3.901037 10 C 3.729049 2.484500 1.417885 2.464724 3.763042 11 C 4.232990 3.752288 2.450185 1.425720 2.493394 12 H 3.422031 3.902400 3.447201 2.176858 1.090048 13 H 2.172548 3.401034 3.924648 3.437341 2.146867 14 H 4.927238 4.213614 2.792115 2.196463 3.442161 15 S 4.774405 3.834232 2.847679 3.188889 4.318908 16 O 6.003888 4.905403 3.928237 4.430221 5.673107 17 O 4.730893 4.085608 2.904841 2.506245 3.513075 18 H 4.856778 4.611180 3.428308 2.179164 2.722003 19 H 4.594710 3.416610 2.176394 2.805492 4.220566 6 7 8 9 10 6 C 0.000000 7 H 4.866370 0.000000 8 H 2.171301 4.770524 0.000000 9 H 3.427417 2.459130 2.489808 0.000000 10 C 4.243916 1.084578 4.621065 2.698338 0.000000 11 C 3.737134 3.901091 5.321840 4.617673 2.817935 12 H 2.143318 5.569439 4.304322 4.990970 4.630983 13 H 1.087501 5.929462 2.470217 4.306604 5.329754 14 H 4.618388 3.714027 6.008910 4.921799 2.678719 15 S 4.985299 2.712647 5.664508 4.166100 2.200788 16 O 6.343200 3.004836 6.847351 5.008099 2.844551 17 O 4.496454 3.675162 5.738140 4.750190 2.786058 18 H 4.073163 4.968546 5.922408 5.552016 3.889674 19 H 4.928107 1.780086 5.537012 3.671621 1.087407 11 12 13 14 15 11 C 0.000000 12 H 2.712841 0.000000 13 H 4.631666 2.493464 0.000000 14 H 1.088622 3.706159 5.564448 0.000000 15 S 2.950454 4.931599 5.965712 3.020695 0.000000 16 O 4.013450 6.279680 7.352410 3.733167 1.436922 17 O 1.819971 3.847369 5.397938 2.178041 1.520965 18 H 1.087899 2.495185 4.789814 1.825043 3.673932 19 H 2.694921 4.936627 6.007902 2.142336 2.537744 16 17 18 19 16 O 0.000000 17 O 2.659532 0.000000 18 H 4.734959 2.259355 0.000000 19 H 2.856671 2.887737 3.740629 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0833941 0.7039081 0.5984328 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0138927179 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo irc.chk" B after Tr= 0.000034 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.164844727162E-01 A.U. after 17 cycles NFock= 16 Conv=0.56D-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=4.09D-04 Max=5.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.88D-05 Max=9.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=3.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.64D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.08D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.77D-07 Max=6.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.74D-07 Max=1.89D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=4.68D-08 Max=4.63D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.07D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.11D-09 Max=1.26D-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 -0.001942036 0.002797930 0.000000427 2 6 0.002262591 0.001757623 0.002949053 3 6 -0.003774918 0.001484047 -0.005678562 4 6 -0.001880118 -0.005597828 -0.005609478 5 6 0.003958293 -0.000283342 0.003169464 6 6 -0.000378203 -0.003008797 0.000941817 7 1 0.000501864 0.000326963 -0.000944513 8 1 0.000123551 -0.000028854 -0.000015120 9 1 0.000054933 0.000109903 0.000045119 10 6 0.017363313 0.007140468 -0.017769206 11 6 0.030000794 -0.008593491 -0.024369792 12 1 0.000233229 -0.000083612 0.000090714 13 1 0.000094822 0.000150908 0.000056168 14 1 -0.001251763 0.000465825 0.001142287 15 16 -0.017802943 -0.014669348 0.018863535 16 8 0.000253964 0.002367303 0.002464504 17 8 -0.028251264 0.017112559 0.025352201 18 1 0.001513779 -0.000598899 -0.001736993 19 1 -0.001079888 -0.000849357 0.001048374 ------------------------------------------------------------------- Cartesian Forces: Max 0.030000794 RMS 0.009423715 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 = 0.000004881 at pt 27 Maximum DWI gradient std dev = 0.004475349 at pt 25 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 1.61470 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.772642 -1.127064 -0.431575 2 6 0 -1.604700 -1.546363 0.154180 3 6 0 -0.645089 -0.595206 0.640878 4 6 0 -0.936162 0.789778 0.508463 5 6 0 -2.159583 1.196216 -0.114473 6 6 0 -3.058413 0.262917 -0.569927 7 1 0 0.875459 -2.075269 1.080878 8 1 0 -3.501012 -1.848114 -0.803469 9 1 0 -1.381942 -2.606655 0.259685 10 6 0 0.660662 -1.012367 1.036752 11 6 0 0.121876 1.728734 0.761037 12 1 0 -2.360899 2.261795 -0.223686 13 1 0 -3.991232 0.562579 -1.042021 14 1 0 0.778575 1.601718 1.621404 15 16 0 1.902671 -0.187205 -0.550383 16 8 0 3.205713 -0.638804 -0.141372 17 8 0 1.320446 1.230537 -0.450276 18 1 0 -0.009766 2.766546 0.458312 19 1 0 1.157561 -0.502980 1.859996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372227 0.000000 3 C 2.441211 1.436116 0.000000 4 C 2.816134 2.455609 1.421421 0.000000 5 C 2.423639 2.811016 2.464436 1.431783 0.000000 6 C 1.425782 2.431277 2.833118 2.438125 1.373455 7 H 4.061434 2.699945 2.167084 3.437750 4.619845 8 H 1.090294 2.145727 3.436890 3.906161 3.397366 9 H 2.145012 1.088564 2.175819 3.434584 3.899558 10 C 3.735868 2.489167 1.426788 2.465088 3.762571 11 C 4.237469 3.751747 2.450178 1.436969 2.501030 12 H 3.420105 3.900857 3.442954 2.175489 1.089914 13 H 2.170830 3.402068 3.920369 3.433522 2.148669 14 H 4.926674 4.212263 2.795483 2.199593 3.436637 15 S 4.770325 3.826927 2.841945 3.183493 4.313442 16 O 6.005276 4.904191 3.929693 4.429250 5.670487 17 O 4.723558 4.078360 2.896081 2.491130 3.496362 18 H 4.856499 4.608416 3.426127 2.183653 2.723185 19 H 4.592088 3.410065 2.178141 2.807408 4.217729 6 7 8 9 10 6 C 0.000000 7 H 4.864938 0.000000 8 H 2.169537 4.770311 0.000000 9 H 3.425385 2.460201 2.489205 0.000000 10 C 4.247268 1.085286 4.626491 2.705147 0.000000 11 C 3.746241 3.891096 5.326053 4.616105 2.807124 12 H 2.145209 5.566510 4.304342 4.989370 4.630191 13 H 1.087576 5.928712 2.471571 4.306609 5.333092 14 H 4.617011 3.717767 6.008013 4.922654 2.681261 15 S 4.981501 2.698326 5.658840 4.159163 2.177723 16 O 6.343188 2.997901 6.846967 5.007980 2.829278 17 O 4.486091 3.670259 5.731431 4.746682 2.770773 18 H 4.076724 4.961289 5.922498 5.549199 3.881269 19 H 4.926008 1.777273 5.532244 3.665449 1.088170 11 12 13 14 15 11 C 0.000000 12 H 2.723602 0.000000 13 H 4.639892 2.492989 0.000000 14 H 1.089779 3.700859 5.560998 0.000000 15 S 2.926068 4.927714 5.961710 3.029933 0.000000 16 O 3.991194 6.277533 7.351905 3.744104 1.438453 17 O 1.775401 3.829770 5.386117 2.173305 1.535904 18 H 1.089048 2.499545 4.791717 1.825126 3.660536 19 H 2.694606 4.936119 6.005596 2.151816 2.542603 16 17 18 19 16 O 0.000000 17 O 2.672843 0.000000 18 H 4.721793 2.225830 0.000000 19 H 2.866854 2.892917 3.743951 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0933863 0.7057717 0.5992281 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2495713693 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo irc.chk" B after Tr= 0.000022 -0.000039 -0.000008 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.219461890319E-01 A.U. after 17 cycles NFock= 16 Conv=0.60D-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=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.77D-04 Max=5.04D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.31D-05 Max=9.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.85D-06 Max=5.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.22D-07 Max=6.29D-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=5.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.02D-08 Max=8.71D-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 -0.002308658 0.003128509 0.000056882 2 6 0.002540222 0.001881603 0.003424964 3 6 -0.003812407 0.000979775 -0.006702424 4 6 -0.001774760 -0.005624697 -0.006730847 5 6 0.004395766 -0.000212967 0.003768235 6 6 -0.000457086 -0.003442749 0.001176116 7 1 0.000619618 0.000377097 -0.001139804 8 1 0.000145380 -0.000041230 -0.000023027 9 1 0.000046093 0.000110247 0.000043222 10 6 0.019656829 0.008201615 -0.020292845 11 6 0.034598267 -0.010258500 -0.028427714 12 1 0.000258718 -0.000087486 0.000102243 13 1 0.000119169 0.000179515 0.000052022 14 1 -0.001448320 0.000591956 0.001154216 15 16 -0.020734858 -0.017735645 0.021885892 16 8 0.000329699 0.002820778 0.002924409 17 8 -0.032600444 0.020761262 0.029482292 18 1 0.001643814 -0.000657049 -0.001856558 19 1 -0.001217044 -0.000972033 0.001102726 ------------------------------------------------------------------- Cartesian Forces: Max 0.034598267 RMS 0.010937909 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 = 0.000006853 at pt 28 Maximum DWI gradient std dev = 0.003734324 at pt 25 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 1.88386 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.773916 -1.125376 -0.431518 2 6 0 -1.603325 -1.545379 0.156056 3 6 0 -0.647043 -0.594803 0.637144 4 6 0 -0.937022 0.786847 0.504691 5 6 0 -2.157206 1.196132 -0.112384 6 6 0 -3.058664 0.261047 -0.569250 7 1 0 0.879668 -2.072817 1.073242 8 1 0 -3.500088 -1.848418 -0.803626 9 1 0 -1.381719 -2.606014 0.259954 10 6 0 0.671324 -1.007925 1.025647 11 6 0 0.140745 1.723070 0.745352 12 1 0 -2.359274 2.261283 -0.223020 13 1 0 -3.990427 0.563762 -1.041694 14 1 0 0.769769 1.605597 1.629144 15 16 0 1.898364 -0.190919 -0.545853 16 8 0 3.205838 -0.637604 -0.140153 17 8 0 1.307100 1.239219 -0.438135 18 1 0 0.000649 2.762353 0.446591 19 1 0 1.150008 -0.509048 1.867163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375474 0.000000 3 C 2.438675 1.431613 0.000000 4 C 2.811986 2.450466 1.417953 0.000000 5 C 2.423134 2.809756 2.459642 1.427286 0.000000 6 C 1.422048 2.430485 2.829096 2.435401 1.376858 7 H 4.063326 2.699013 2.169228 3.435301 4.616746 8 H 1.090220 2.147215 3.433254 3.902002 3.398593 9 H 2.146773 1.088508 2.174164 3.430620 3.898247 10 C 3.742567 2.493807 1.435164 2.465641 3.762123 11 C 4.241924 3.751241 2.450481 1.447761 2.508776 12 H 3.418313 3.899466 3.439309 2.174011 1.089779 13 H 2.169194 3.403137 3.916502 3.429920 2.150397 14 H 4.925672 4.210726 2.798782 2.201791 3.430418 15 S 4.766181 3.819564 2.835790 3.177906 4.308069 16 O 6.006686 4.903045 3.930740 4.428112 5.667945 17 O 4.716571 4.071563 2.887653 2.475812 3.479854 18 H 4.856308 4.605833 3.424371 2.187516 2.724306 19 H 4.589224 3.403339 2.179379 2.809159 4.214726 6 7 8 9 10 6 C 0.000000 7 H 4.863657 0.000000 8 H 2.167863 4.770246 0.000000 9 H 3.423413 2.461627 2.488502 0.000000 10 C 4.250506 1.086125 4.631776 2.712040 0.000000 11 C 3.755251 3.881015 5.330153 4.614593 2.796143 12 H 2.147084 5.563763 4.304440 4.987931 4.629408 13 H 1.087668 5.928096 2.472999 4.306637 5.336293 14 H 4.614938 3.721806 6.006686 4.923540 2.684102 15 S 4.977645 2.683421 5.653056 4.152223 2.154702 16 O 6.343161 2.990524 6.846584 5.008034 2.814248 17 O 4.475925 3.665589 5.725045 4.743721 2.756180 18 H 4.080180 4.954214 5.922619 5.546633 3.872998 19 H 4.923625 1.774478 5.527244 3.659239 1.089113 11 12 13 14 15 11 C 0.000000 12 H 2.734504 0.000000 13 H 4.648022 2.492482 0.000000 14 H 1.091127 3.694773 5.556821 0.000000 15 S 2.901687 4.923921 5.957623 3.038389 0.000000 16 O 3.968840 6.275419 7.351346 3.754570 1.440003 17 O 1.730646 3.812241 5.374413 2.167164 1.551287 18 H 1.090411 2.503735 4.793483 1.824297 3.648024 19 H 2.694331 4.935449 6.003036 2.161703 2.546348 16 17 18 19 16 O 0.000000 17 O 2.686348 0.000000 18 H 4.709269 2.193055 0.000000 19 H 2.876157 2.897501 3.747147 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1031830 0.7076420 0.5999942 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4890579505 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.280510790545E-01 A.U. after 17 cycles NFock= 16 Conv=0.51D-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=9.57D-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=8.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.44D-04 Max=4.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.64D-05 Max=9.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.19D-06 Max=5.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.09D-07 Max=5.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.72D-07 Max=2.23D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.04D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.16D-08 Max=8.95D-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 -0.002521686 0.003215579 0.000192783 2 6 0.002624212 0.001834178 0.003695578 3 6 -0.003287626 0.000293848 -0.007482149 4 6 -0.001220289 -0.005141354 -0.007636638 5 6 0.004567005 -0.000116021 0.004152188 6 6 -0.000486612 -0.003583859 0.001431505 7 1 0.000742561 0.000414382 -0.001328032 8 1 0.000156368 -0.000051457 -0.000023074 9 1 0.000026300 0.000098932 0.000045665 10 6 0.020869794 0.008863217 -0.022016352 11 6 0.037175898 -0.011510858 -0.031070158 12 1 0.000270535 -0.000083241 0.000115823 13 1 0.000138315 0.000201988 0.000053380 14 1 -0.001544900 0.000679232 0.001020217 15 16 -0.023165250 -0.020031967 0.024289803 16 8 0.000261725 0.003347243 0.003272323 17 8 -0.035032521 0.023284565 0.032137661 18 1 0.001682434 -0.000679220 -0.001877094 19 1 -0.001256264 -0.001035189 0.001026570 ------------------------------------------------------------------- Cartesian Forces: Max 0.037175898 RMS 0.011917099 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 = 0.000007620 at pt 19 Maximum DWI gradient std dev = 0.003126684 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 2.15303 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.775191 -1.123790 -0.431377 2 6 0 -1.602024 -1.544506 0.157919 3 6 0 -0.648511 -0.594786 0.633276 4 6 0 -0.937464 0.784411 0.500723 5 6 0 -2.154928 1.196103 -0.110268 6 6 0 -3.058904 0.259275 -0.568477 7 1 0 0.884376 -2.070319 1.064934 8 1 0 -3.499178 -1.848751 -0.803746 9 1 0 -1.381648 -2.605501 0.260244 10 6 0 0.681783 -1.003481 1.014452 11 6 0 0.159392 1.717205 0.729559 12 1 0 -2.357696 2.260839 -0.222296 13 1 0 -3.989578 0.564998 -1.041356 14 1 0 0.761071 1.609681 1.635284 15 16 0 1.893875 -0.194792 -0.541168 16 8 0 3.205903 -0.636256 -0.138889 17 8 0 1.293922 1.248157 -0.425937 18 1 0 0.010486 2.758331 0.435637 19 1 0 1.142872 -0.515025 1.873154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378620 0.000000 3 C 2.436411 1.427277 0.000000 4 C 2.808430 2.446019 1.415362 0.000000 5 C 2.422755 2.808659 2.455491 1.423031 0.000000 6 C 1.418505 2.429769 2.825531 2.432995 1.380136 7 H 4.065378 2.698396 2.171007 3.433208 4.613890 8 H 1.090130 2.148618 3.429834 3.898404 3.399861 9 H 2.148434 1.088460 2.172468 3.427336 3.897106 10 C 3.749075 2.498425 1.442916 2.466259 3.761661 11 C 4.246269 3.750749 2.450975 1.457931 2.516532 12 H 3.416684 3.898237 3.436264 2.172476 1.089645 13 H 2.167675 3.404216 3.913083 3.426594 2.152012 14 H 4.924236 4.209004 2.801895 2.203025 3.423602 15 S 4.761856 3.812055 2.828964 3.171885 4.302682 16 O 6.008054 4.901956 3.931216 4.426611 5.665409 17 O 4.709972 4.065262 2.879482 2.460252 3.463657 18 H 4.856190 4.603447 3.422972 2.190710 2.725360 19 H 4.586140 3.396515 2.180072 2.810676 4.211580 6 7 8 9 10 6 C 0.000000 7 H 4.862561 0.000000 8 H 2.166325 4.770388 0.000000 9 H 3.421536 2.463496 2.487705 0.000000 10 C 4.253581 1.087077 4.636891 2.719015 0.000000 11 C 3.764025 3.870842 5.334060 4.613117 2.784993 12 H 2.148905 5.561198 4.304625 4.986660 4.628581 13 H 1.087766 5.927629 2.474497 4.306684 5.339296 14 H 4.612198 3.725977 6.004943 4.924402 2.687068 15 S 4.973625 2.667631 5.647083 4.145218 2.131455 16 O 6.343053 2.982484 6.846188 5.008279 2.799327 17 O 4.466016 3.660971 5.719037 4.741329 2.742136 18 H 4.083465 4.947279 5.922755 5.544321 3.864829 19 H 4.920978 1.771717 5.522069 3.653050 1.090212 11 12 13 14 15 11 C 0.000000 12 H 2.745414 0.000000 13 H 4.655928 2.491941 0.000000 14 H 1.092665 3.687996 5.551975 0.000000 15 S 2.877310 4.920128 5.953359 3.045704 0.000000 16 O 3.946417 6.273256 7.350673 3.764190 1.441573 17 O 1.685923 3.794905 5.362911 2.159459 1.566947 18 H 1.092020 2.507721 4.795073 1.822616 3.636240 19 H 2.694047 4.934603 6.000238 2.171803 2.548628 16 17 18 19 16 O 0.000000 17 O 2.699829 0.000000 18 H 4.697232 2.161051 0.000000 19 H 2.884287 2.901283 3.750148 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1129100 0.7095473 0.6007474 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7365863605 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo irc.chk" B after Tr= 0.000021 -0.000028 -0.000058 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.344854592388E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-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=3.15D-04 Max=3.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=8.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.06D-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=5.52D-07 Max=4.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.85D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=5.25D-08 Max=5.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.14D-08 Max=7.88D-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 -0.002575273 0.003085274 0.000405239 2 6 0.002536439 0.001637827 0.003760652 3 6 -0.002331256 -0.000403621 -0.008037594 4 6 -0.000323067 -0.004365766 -0.008305407 5 6 0.004509701 -0.000013146 0.004313454 6 6 -0.000465570 -0.003448052 0.001701251 7 1 0.000858249 0.000435430 -0.001492525 8 1 0.000155336 -0.000057719 -0.000013472 9 1 -0.000001624 0.000078636 0.000055006 10 6 0.021093808 0.009113834 -0.022968787 11 6 0.037551613 -0.012147404 -0.032037252 12 1 0.000269524 -0.000072935 0.000133641 13 1 0.000150302 0.000217032 0.000062964 14 1 -0.001537272 0.000718805 0.000786233 15 16 -0.025045030 -0.021504725 0.026030592 16 8 0.000041678 0.003939441 0.003508531 17 8 -0.035310987 0.024491040 0.033054732 18 1 0.001627067 -0.000661046 -0.001806902 19 1 -0.001203638 -0.001042905 0.000849644 ------------------------------------------------------------------- Cartesian Forces: Max 0.037551613 RMS 0.012313445 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 = 0.000007767 at pt 19 Maximum DWI gradient std dev = 0.002785831 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 2.42219 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.776454 -1.122317 -0.431114 2 6 0 -1.600803 -1.543761 0.159765 3 6 0 -0.649420 -0.595103 0.629186 4 6 0 -0.937400 0.782407 0.496488 5 6 0 -2.152729 1.196122 -0.108128 6 6 0 -3.059120 0.257633 -0.567569 7 1 0 0.889711 -2.067755 1.055763 8 1 0 -3.498308 -1.849103 -0.803776 9 1 0 -1.381754 -2.605128 0.260614 10 6 0 0.692123 -0.999013 1.002976 11 6 0 0.177663 1.711208 0.713745 12 1 0 -2.356155 2.260464 -0.221449 13 1 0 -3.988687 0.566300 -1.040935 14 1 0 0.752639 1.613872 1.639804 15 16 0 1.889095 -0.198863 -0.536228 16 8 0 3.205859 -0.634679 -0.137556 17 8 0 1.281062 1.257283 -0.413750 18 1 0 0.019720 2.754520 0.425363 19 1 0 1.136270 -0.520917 1.877859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381633 0.000000 3 C 2.434432 1.423178 0.000000 4 C 2.805448 2.442242 1.413533 0.000000 5 C 2.422501 2.807730 2.451950 1.419065 0.000000 6 C 1.415196 2.429141 2.822416 2.430906 1.383254 7 H 4.067606 2.698155 2.172463 3.431406 4.611288 8 H 1.090031 2.149923 3.426668 3.895353 3.401161 9 H 2.149977 1.088417 2.170796 3.424687 3.896135 10 C 3.755375 2.503051 1.450035 2.466847 3.761164 11 C 4.250455 3.750287 2.451589 1.467391 2.524186 12 H 3.415233 3.897180 3.433772 2.170934 1.089518 13 H 2.166291 3.405295 3.910098 3.423555 2.153496 14 H 4.922390 4.207119 2.804762 2.203346 3.416276 15 S 4.757221 3.804279 2.821215 3.165196 4.297161 16 O 6.009329 4.900900 3.930984 4.424561 5.662788 17 O 4.703852 4.059546 2.871552 2.444507 3.447908 18 H 4.856130 4.601288 3.421880 2.193254 2.726307 19 H 4.582842 3.389634 2.180224 2.811929 4.208311 6 7 8 9 10 6 C 0.000000 7 H 4.861677 0.000000 8 H 2.164951 4.770787 0.000000 9 H 3.419772 2.465885 2.486825 0.000000 10 C 4.256477 1.088134 4.641844 2.726110 0.000000 11 C 3.772454 3.860640 5.337737 4.611709 2.773737 12 H 2.150649 5.558813 4.304899 4.985562 4.627679 13 H 1.087863 5.927323 2.476063 4.306748 5.342075 14 H 4.608838 3.730183 6.002818 4.925216 2.690052 15 S 4.969326 2.650653 5.640831 4.138057 2.107635 16 O 6.342799 2.973593 6.845767 5.008733 2.784317 17 O 4.456472 3.656296 5.713504 4.739575 2.728522 18 H 4.086516 4.940508 5.922891 5.542300 3.856782 19 H 4.918084 1.768993 5.516752 3.646897 1.091450 11 12 13 14 15 11 C 0.000000 12 H 2.756176 0.000000 13 H 4.663495 2.491367 0.000000 14 H 1.094375 3.680617 5.546525 0.000000 15 S 2.853033 4.916251 5.948825 3.051664 0.000000 16 O 3.924012 6.270956 7.349825 3.772702 1.443171 17 O 1.641579 3.777923 5.351735 2.150226 1.582740 18 H 1.093897 2.511422 4.796422 1.820196 3.625146 19 H 2.693784 4.933580 5.997214 2.182010 2.549172 16 17 18 19 16 O 0.000000 17 O 2.713051 0.000000 18 H 4.685619 2.129979 0.000000 19 H 2.891028 2.904210 3.752987 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1226700 0.7115141 0.6015009 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9950538503 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo irc.chk" B after Tr= 0.000028 -0.000023 -0.000088 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.409261309856E-01 A.U. after 17 cycles NFock= 16 Conv=0.41D-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=2.92D-04 Max=3.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.57D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.82D-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=1.65D-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=2.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=5.00D-08 Max=4.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.08D-08 Max=7.86D-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 -0.002485941 0.002790030 0.000683267 2 6 0.002323502 0.001331387 0.003643982 3 6 -0.001116571 -0.000987052 -0.008416910 4 6 0.000751988 -0.003510437 -0.008742151 5 6 0.004281607 0.000078770 0.004271349 6 6 -0.000400029 -0.003089868 0.001976966 7 1 0.000953229 0.000436979 -0.001618079 8 1 0.000142323 -0.000058766 0.000006806 9 1 -0.000033893 0.000052659 0.000072581 10 6 0.020498332 0.008968978 -0.023213774 11 6 0.035720113 -0.011986651 -0.031174168 12 1 0.000257400 -0.000058938 0.000157150 13 1 0.000154059 0.000224017 0.000082223 14 1 -0.001438791 0.000711499 0.000510849 15 16 -0.026336393 -0.022217854 0.027071345 16 8 -0.000313929 0.004579528 0.003651554 17 8 -0.033360501 0.024342930 0.032083439 18 1 0.001480999 -0.000600041 -0.001656927 19 1 -0.001077502 -0.001007170 0.000610499 ------------------------------------------------------------------- Cartesian Forces: Max 0.035720113 RMS 0.012126784 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= -0.0011736951 Current lowest Hessian eigenvalue = 0.0002083423 Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007729 at pt 29 Maximum DWI gradient std dev = 0.002571484 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 = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 2.69134 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.777700 -1.120957 -0.430678 2 6 0 -1.599655 -1.543158 0.161599 3 6 0 -0.649701 -0.595704 0.624732 4 6 0 -0.936754 0.780750 0.491876 5 6 0 -2.150577 1.196183 -0.105953 6 6 0 -3.059303 0.256142 -0.566471 7 1 0 0.895806 -2.065115 1.045501 8 1 0 -3.497509 -1.849458 -0.803643 9 1 0 -1.382067 -2.604905 0.261138 10 6 0 0.702488 -0.994492 0.990970 11 6 0 0.195345 1.705220 0.698074 12 1 0 -2.354640 2.260162 -0.220393 13 1 0 -3.987759 0.567685 -1.040344 14 1 0 0.744565 1.618114 1.642782 15 16 0 1.883883 -0.203210 -0.530909 16 8 0 3.205652 -0.632767 -0.136115 17 8 0 1.268747 1.266552 -0.401705 18 1 0 0.028252 2.751004 0.415736 19 1 0 1.130282 -0.526792 1.881197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384498 0.000000 3 C 2.432727 1.419357 0.000000 4 C 2.802976 2.439072 1.412330 0.000000 5 C 2.422368 2.806972 2.448957 1.415398 0.000000 6 C 1.412141 2.428609 2.819715 2.429100 1.386195 7 H 4.070035 2.698341 2.173662 3.429829 4.608944 8 H 1.089928 2.151130 3.423765 3.892792 3.402488 9 H 2.151395 1.088374 2.169205 3.422602 3.895335 10 C 3.761486 2.507738 1.456563 2.467325 3.760622 11 C 4.254451 3.749906 2.452292 1.476080 2.531586 12 H 3.413966 3.896301 3.431767 2.169421 1.089398 13 H 2.165052 3.406372 3.907504 3.420779 2.154839 14 H 4.920172 4.205106 2.807382 2.202861 3.408511 15 S 4.752121 3.796059 2.812223 3.157571 4.291358 16 O 6.010457 4.899839 3.929886 4.421757 5.659961 17 O 4.698379 4.054567 2.863915 2.428729 3.432812 18 H 4.856116 4.599402 3.421075 2.195207 2.727072 19 H 4.579314 3.382687 2.179861 2.812920 4.204931 6 7 8 9 10 6 C 0.000000 7 H 4.861026 0.000000 8 H 2.163753 4.771484 0.000000 9 H 3.418136 2.468867 2.485871 0.000000 10 C 4.259199 1.089302 4.646673 2.733396 0.000000 11 C 3.780428 3.850556 5.341167 4.610458 2.762504 12 H 2.152304 5.556609 4.305265 4.984641 4.626683 13 H 1.087954 5.927191 2.477691 4.306834 5.344628 14 H 4.604908 3.734407 6.000353 4.925992 2.693017 15 S 4.964610 2.632121 5.634172 4.130606 2.082772 16 O 6.342321 2.963651 6.845312 5.009422 2.768935 17 O 4.447481 3.651507 5.708613 4.738603 2.715238 18 H 4.089262 4.933990 5.923016 5.540637 3.848926 19 H 4.914945 1.766296 5.511285 3.640747 1.092820 11 12 13 14 15 11 C 0.000000 12 H 2.766580 0.000000 13 H 4.670593 2.490758 0.000000 14 H 1.096222 3.672699 5.540528 0.000000 15 S 2.829075 4.912198 5.943902 3.056173 0.000000 16 O 3.901795 6.268412 7.348733 3.779932 1.444804 17 O 1.598167 3.761524 5.341079 2.139694 1.598526 18 H 1.096037 2.514709 4.797436 1.817192 3.614814 19 H 2.693653 4.932390 5.993966 2.192314 2.547720 16 17 18 19 16 O 0.000000 17 O 2.725721 0.000000 18 H 4.674432 2.100151 0.000000 19 H 2.896194 2.906355 3.755795 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1325503 0.7135721 0.6022668 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2662661293 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo irc.chk" B after Tr= 0.000035 -0.000018 -0.000117 Rot= 1.000000 -0.000005 0.000005 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.470585635510E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-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=8.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.19D-03 Max=5.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.74D-04 Max=3.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=7.28D-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=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.78D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=4.63D-08 Max=3.93D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.01D-08 Max=7.51D-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 -0.002277096 0.002384665 0.001014467 2 6 0.002036178 0.000956103 0.003373237 3 6 0.000199181 -0.001390619 -0.008666974 4 6 0.001836416 -0.002727001 -0.008951982 5 6 0.003932961 0.000146393 0.004050094 6 6 -0.000299236 -0.002573218 0.002248832 7 1 0.001014213 0.000415805 -0.001691690 8 1 0.000117795 -0.000053828 0.000038866 9 1 -0.000066537 0.000024176 0.000098750 10 6 0.019235129 0.008445407 -0.022793904 11 6 0.031765791 -0.010893423 -0.028404419 12 1 0.000235817 -0.000043293 0.000187168 13 1 0.000148732 0.000222497 0.000111950 14 1 -0.001271697 0.000663767 0.000249632 15 16 -0.026984857 -0.022269506 0.027342771 16 8 -0.000774617 0.005245190 0.003728401 17 8 -0.029200685 0.022885155 0.029158140 18 1 0.001252208 -0.000496167 -0.001438615 19 1 -0.000899696 -0.000942104 0.000345277 ------------------------------------------------------------------- Cartesian Forces: Max 0.031765791 RMS 0.011384748 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 = 0.000007633 at pt 29 Maximum DWI gradient std dev = 0.002590120 at pt 36 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 = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 2.96046 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.778930 -1.119707 -0.429989 2 6 0 -1.598562 -1.542718 0.163434 3 6 0 -0.649246 -0.596552 0.619684 4 6 0 -0.935437 0.779337 0.486714 5 6 0 -2.148425 1.196280 -0.103721 6 6 0 -3.059439 0.254823 -0.565102 7 1 0 0.902822 -2.062414 1.033831 8 1 0 -3.496830 -1.849794 -0.803228 9 1 0 -1.382627 -2.604855 0.261929 10 6 0 0.713071 -0.989892 0.978099 11 6 0 0.212093 1.699492 0.682845 12 1 0 -2.353136 2.259933 -0.218992 13 1 0 -3.986804 0.569180 -1.039446 14 1 0 0.736881 1.622388 1.644389 15 16 0 1.878043 -0.207973 -0.525051 16 8 0 3.205209 -0.630358 -0.134493 17 8 0 1.257352 1.275929 -0.390032 18 1 0 0.035889 2.747935 0.406782 19 1 0 1.124981 -0.532795 1.883064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387213 0.000000 3 C 2.431267 1.415837 0.000000 4 C 2.800924 2.436428 1.411615 0.000000 5 C 2.422351 2.806392 2.446446 1.412018 0.000000 6 C 1.409351 2.428185 2.817373 2.427513 1.388943 7 H 4.072685 2.698999 2.174669 3.428422 4.606866 8 H 1.089823 2.152244 3.421115 3.890631 3.403832 9 H 2.152691 1.088331 2.167744 3.421003 3.894711 10 C 3.767444 2.512557 1.462561 2.467632 3.760032 11 C 4.258227 3.749691 2.453103 1.483906 2.538494 12 H 3.412885 3.895611 3.430179 2.167961 1.089289 13 H 2.163963 3.407453 3.905245 3.418212 2.156032 14 H 4.917627 4.203025 2.809816 2.201725 3.400360 15 S 4.746334 3.787127 2.801535 3.148669 4.285077 16 O 6.011380 4.898711 3.927689 4.417928 5.656761 17 O 4.693850 4.050597 2.856716 2.413216 3.418718 18 H 4.856134 4.597864 3.420575 2.196643 2.727539 19 H 4.575500 3.375612 2.179008 2.813682 4.201452 6 7 8 9 10 6 C 0.000000 7 H 4.860626 0.000000 8 H 2.162736 4.772518 0.000000 9 H 3.416641 2.472519 2.484861 0.000000 10 C 4.261762 1.090603 4.651432 2.740977 0.000000 11 C 3.787791 3.840864 5.344338 4.609523 2.751534 12 H 2.153863 5.554594 4.305720 4.983907 4.625582 13 H 1.088039 5.927243 2.479376 4.306949 5.346963 14 H 4.600449 3.738728 5.997599 4.926773 2.696019 15 S 4.959286 2.611536 5.626919 4.122662 2.056213 16 O 6.341513 2.952414 6.844819 5.010391 2.752794 17 O 4.439368 3.646589 5.704657 4.738673 2.702215 18 H 4.091604 4.927902 5.923119 5.539452 3.841396 19 H 4.911541 1.763600 5.505614 3.634502 1.094335 11 12 13 14 15 11 C 0.000000 12 H 2.776293 0.000000 13 H 4.677032 2.490113 0.000000 14 H 1.098142 3.664268 5.534024 0.000000 15 S 2.805855 4.907861 5.938434 3.059238 0.000000 16 O 3.880075 6.265470 7.347304 3.785753 1.446483 17 O 1.556610 3.746083 5.331266 2.128331 1.614141 18 H 1.098404 2.517375 4.797980 1.813812 3.605445 19 H 2.693881 4.931051 5.990473 2.202817 2.543940 16 17 18 19 16 O 0.000000 17 O 2.737403 0.000000 18 H 4.663736 2.072121 0.000000 19 H 2.899552 2.907915 3.758819 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1426190 0.7157587 0.6030568 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5506821087 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo irc.chk" B after Tr= 0.000043 -0.000013 -0.000143 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.525929693195E-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=8.54D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.14D-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=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.98D-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=6.76D-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=5.68D-07 Max=4.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.69D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.24D-08 Max=3.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.42D-09 Max=7.19D-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 -0.001971902 0.001917334 0.001387326 2 6 0.001721353 0.000550209 0.002969010 3 6 0.001485746 -0.001595313 -0.008818000 4 6 0.002781193 -0.002098146 -0.008924257 5 6 0.003496111 0.000179660 0.003667800 6 6 -0.000175509 -0.001960588 0.002503887 7 1 0.001027342 0.000367989 -0.001700764 8 1 0.000082075 -0.000042658 0.000084523 9 1 -0.000095554 -0.000003966 0.000132873 10 6 0.017396935 0.007543381 -0.021697298 11 6 0.025895694 -0.008821143 -0.023788196 12 1 0.000205828 -0.000027612 0.000223729 13 1 0.000133091 0.000211751 0.000152710 14 1 -0.001061464 0.000585122 0.000047464 15 16 -0.026896064 -0.021736697 0.026714234 16 8 -0.001300815 0.005910338 0.003769448 17 8 -0.022986678 0.020236320 0.024355120 18 1 0.000954881 -0.000354575 -0.001164575 19 1 -0.000692264 -0.000861405 0.000084965 ------------------------------------------------------------------- Cartesian Forces: Max 0.026896064 RMS 0.010154205 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 = 0.000007341 at pt 29 Maximum DWI gradient std dev = 0.002942503 at pt 36 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 = 0.26904 NET REACTION COORDINATE UP TO THIS POINT = 3.22950 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.780143 -1.118564 -0.428915 2 6 0 -1.597488 -1.542477 0.165275 3 6 0 -0.647873 -0.597630 0.613674 4 6 0 -0.933320 0.778051 0.480751 5 6 0 -2.146218 1.196403 -0.101408 6 6 0 -3.059513 0.253703 -0.563327 7 1 0 0.910936 -2.059727 1.020324 8 1 0 -3.496365 -1.850073 -0.802302 9 1 0 -1.383489 -2.605013 0.263163 10 6 0 0.724091 -0.985225 0.963941 11 6 0 0.227294 1.694456 0.668596 12 1 0 -2.351640 2.259785 -0.217024 13 1 0 -3.985858 0.570810 -1.038012 14 1 0 0.729571 1.626711 1.644897 15 16 0 1.871299 -0.213372 -0.518451 16 8 0 3.204413 -0.627191 -0.132564 17 8 0 1.247544 1.285357 -0.379145 18 1 0 0.042273 2.745565 0.398643 19 1 0 1.120466 -0.539181 1.883285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389762 0.000000 3 C 2.430008 1.412645 0.000000 4 C 2.799178 2.434234 1.411258 0.000000 5 C 2.422435 2.806010 2.444368 1.408918 0.000000 6 C 1.406851 2.427888 2.815334 2.426053 1.391460 7 H 4.075554 2.700156 2.175540 3.427156 4.605090 8 H 1.089724 2.153266 3.418700 3.888761 3.405168 9 H 2.153868 1.088283 2.166466 3.419813 3.894282 10 C 3.773259 2.517564 1.468061 2.467717 3.759407 11 C 4.261724 3.749787 2.454097 1.490674 2.544509 12 H 3.412001 3.895137 3.428950 2.166577 1.089195 13 H 2.163037 3.408547 3.903263 3.415783 2.157050 14 H 4.914806 4.200980 2.812200 2.200151 3.391888 15 S 4.739547 3.777100 2.788474 3.138027 4.278065 16 O 6.012003 4.897418 3.924009 4.412674 5.652939 17 O 4.690797 4.048117 2.850252 2.398531 3.406270 18 H 4.856169 4.596801 3.420452 2.197643 2.727535 19 H 4.571291 3.368298 2.177694 2.814292 4.197915 6 7 8 9 10 6 C 0.000000 7 H 4.860490 0.000000 8 H 2.161902 4.773910 0.000000 9 H 3.415318 2.476897 2.483826 0.000000 10 C 4.264170 1.092083 4.656160 2.748946 0.000000 11 C 3.794273 3.832097 5.347230 4.609169 2.741300 12 H 2.155313 5.552802 4.306260 4.983388 4.624380 13 H 1.088117 5.927483 2.481096 4.307114 5.349082 14 H 4.595493 3.743368 5.994610 4.927647 2.699248 15 S 4.953088 2.588272 5.618824 4.113942 2.027147 16 O 6.340212 2.939616 6.844298 5.011709 2.735417 17 O 4.432716 3.641621 5.702163 4.740241 2.689503 18 H 4.093390 4.922589 5.923185 5.538939 3.834479 19 H 4.907830 1.760870 5.499631 3.627982 1.096021 11 12 13 14 15 11 C 0.000000 12 H 2.784748 0.000000 13 H 4.682493 2.489442 0.000000 14 H 1.100016 3.655324 5.527042 0.000000 15 S 2.784177 4.903119 5.932215 3.060968 0.000000 16 O 3.859422 6.261908 7.345409 3.790024 1.448222 17 O 1.518562 3.732280 5.322892 2.116971 1.629315 18 H 1.100880 2.519097 4.797851 1.810348 3.597458 19 H 2.694877 4.929608 5.986702 2.213757 2.537369 16 17 18 19 16 O 0.000000 17 O 2.747359 0.000000 18 H 4.653685 2.046909 0.000000 19 H 2.900729 2.909241 3.762475 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1528839 0.7181206 0.6038809 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8458921003 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo irc.chk" B after Tr= 0.000047 -0.000007 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.572979303855E-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=6.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.79D-05 Max=6.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.70D-06 Max=8.04D-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=4.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.59D-07 Max=1.70D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=3.88D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.75D-09 Max=7.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001595992 0.001431011 0.001787825 2 6 0.001423465 0.000150550 0.002442251 3 6 0.002619237 -0.001611745 -0.008871694 4 6 0.003461607 -0.001643930 -0.008627235 5 6 0.002988643 0.000172882 0.003136887 6 6 -0.000048110 -0.001317713 0.002722286 7 1 0.000976561 0.000288241 -0.001630554 8 1 0.000035322 -0.000025823 0.000146463 9 1 -0.000116533 -0.000029002 0.000172382 10 6 0.015010863 0.006236748 -0.019837901 11 6 0.018629872 -0.005910781 -0.017713771 12 1 0.000167835 -0.000013250 0.000265079 13 1 0.000105124 0.000190456 0.000204742 14 1 -0.000834654 0.000487666 -0.000067048 15 16 -0.025915334 -0.020635923 0.024970029 16 8 -0.001839830 0.006539342 0.003806751 17 8 -0.015205374 0.016658924 0.018088665 18 1 0.000615751 -0.000189915 -0.000854388 19 1 -0.000478453 -0.000777738 -0.000140767 ------------------------------------------------------------------- Cartesian Forces: Max 0.025915334 RMS 0.008582916 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 = 0.000006487 at pt 29 Maximum DWI gradient std dev = 0.003661081 at pt 36 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 = 0.26884 NET REACTION COORDINATE UP TO THIS POINT = 3.49834 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.781324 -1.117542 -0.427226 2 6 0 -1.596378 -1.542500 0.167076 3 6 0 -0.645305 -0.598926 0.606172 4 6 0 -0.930235 0.776777 0.473682 5 6 0 -2.143920 1.196535 -0.099028 6 6 0 -3.059506 0.252834 -0.560948 7 1 0 0.920157 -2.057315 1.004608 8 1 0 -3.496310 -1.850230 -0.800418 9 1 0 -1.384716 -2.605438 0.265106 10 6 0 0.735614 -0.980684 0.948181 11 6 0 0.239901 1.690833 0.656252 12 1 0 -2.350194 2.259731 -0.214145 13 1 0 -3.985032 0.572572 -1.035635 14 1 0 0.722612 1.631117 1.644706 15 16 0 1.863346 -0.219676 -0.510970 16 8 0 3.203093 -0.622855 -0.130118 17 8 0 1.240470 1.294695 -0.369742 18 1 0 0.046805 2.744289 0.391652 19 1 0 1.116898 -0.546344 1.881629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392079 0.000000 3 C 2.428879 1.409850 0.000000 4 C 2.797608 2.432447 1.411133 0.000000 5 C 2.422591 2.805873 2.442710 1.406138 0.000000 6 C 1.404705 2.427753 2.813544 2.424618 1.393642 7 H 4.078515 2.701748 2.176309 3.426064 4.603707 8 H 1.089637 2.154179 3.416502 3.887060 3.406417 9 H 2.154919 1.088232 2.165444 3.418982 3.894096 10 C 3.778800 2.522686 1.472972 2.467564 3.758809 11 C 4.264821 3.750421 2.455421 1.496011 2.548997 12 H 3.411341 3.894936 3.428043 2.165303 1.089122 13 H 2.162304 3.409650 3.901501 3.413433 2.157835 14 H 4.911782 4.199161 2.814754 2.198431 3.383265 15 S 4.731399 3.765541 2.772213 3.125148 4.270074 16 O 6.012174 4.895814 3.918273 4.405445 5.648159 17 O 4.690099 4.047908 2.845059 2.385700 3.396619 18 H 4.856193 4.596416 3.420836 2.198281 2.726828 19 H 4.566532 3.360638 2.175986 2.814910 4.194468 6 7 8 9 10 6 C 0.000000 7 H 4.860604 0.000000 8 H 2.161254 4.775582 0.000000 9 H 3.414236 2.481882 2.482844 0.000000 10 C 4.266377 1.093789 4.660782 2.757211 0.000000 11 C 3.799409 3.825273 5.349793 4.609807 2.732756 12 H 2.156625 5.551345 4.306864 4.983142 4.623148 13 H 1.088191 5.927881 2.482770 4.307357 5.350946 14 H 4.590097 3.748771 5.991470 4.928745 2.703114 15 S 4.945729 2.561933 5.609670 4.104151 1.995002 16 O 6.338185 2.925248 6.843811 5.013464 2.716473 17 O 4.428525 3.636951 5.702028 4.744015 2.677527 18 H 4.094382 4.918725 5.923200 5.539390 3.828786 19 H 4.903796 1.758098 5.493194 3.620924 1.097887 11 12 13 14 15 11 C 0.000000 12 H 2.791026 0.000000 13 H 4.686475 2.488784 0.000000 14 H 1.101643 3.645904 5.519661 0.000000 15 S 2.765506 4.897905 5.925070 3.061641 0.000000 16 O 3.840838 6.257424 7.342898 3.792516 1.450009 17 O 1.486852 3.721340 5.317025 2.106978 1.643545 18 H 1.103208 2.519403 4.796792 1.807210 3.591606 19 H 2.697337 4.928189 5.982649 2.225518 2.527534 16 17 18 19 16 O 0.000000 17 O 2.754325 0.000000 18 H 4.644573 2.026297 0.000000 19 H 2.899171 2.910905 3.767411 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1631466 0.7206948 0.6047381 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1422279641 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo irc.chk" B after Tr= 0.000042 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.610662639666E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-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=8.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=6.76D-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=6.64D-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=6.55D-06 Max=8.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.91D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.34D-07 Max=4.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.50D-07 Max=1.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.57D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.12D-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 -0.001192409 0.000971397 0.002187028 2 6 0.001187922 -0.000199719 0.001803218 3 6 0.003440292 -0.001470635 -0.008781281 4 6 0.003785996 -0.001325971 -0.008026027 5 6 0.002432830 0.000129296 0.002481951 6 6 0.000049592 -0.000729689 0.002873637 7 1 0.000845192 0.000171762 -0.001465412 8 1 -0.000021347 -0.000005809 0.000226522 9 1 -0.000124139 -0.000047735 0.000209915 10 6 0.012083160 0.004492886 -0.017081527 11 6 0.011155134 -0.002674005 -0.011239255 12 1 0.000122725 -0.000001840 0.000304779 13 1 0.000062673 0.000157235 0.000266503 14 1 -0.000619915 0.000387872 -0.000092079 15 16 -0.023844751 -0.018903347 0.021841743 16 8 -0.002312120 0.007075094 0.003870113 17 8 -0.007049672 0.012708851 0.011464400 18 1 0.000286958 -0.000032771 -0.000547305 19 1 -0.000288122 -0.000702870 -0.000296922 ------------------------------------------------------------------- Cartesian Forces: Max 0.023844751 RMS 0.006934573 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004973 at pt 33 Maximum DWI gradient std dev = 0.004405133 at pt 36 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 = 0.26840 NET REACTION COORDINATE UP TO THIS POINT = 3.76674 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.782436 -1.116686 -0.424627 2 6 0 -1.595153 -1.542868 0.168655 3 6 0 -0.641331 -0.600390 0.596686 4 6 0 -0.926083 0.775447 0.465344 5 6 0 -2.141559 1.196647 -0.096706 6 6 0 -3.059431 0.252274 -0.557751 7 1 0 0.929802 -2.055857 0.987042 8 1 0 -3.497021 -1.850178 -0.796824 9 1 0 -1.386287 -2.606182 0.268017 10 6 0 0.747093 -0.976933 0.931275 11 6 0 0.248717 1.689467 0.646873 12 1 0 -2.348937 2.259781 -0.209985 13 1 0 -3.984606 0.574346 -1.031708 14 1 0 0.716033 1.635635 1.644306 15 16 0 1.854129 -0.226988 -0.502869 16 8 0 3.201066 -0.616860 -0.126877 17 8 0 1.237561 1.303662 -0.362585 18 1 0 0.048845 2.744517 0.386231 19 1 0 1.114382 -0.554755 1.878126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394006 0.000000 3 C 2.427751 1.407570 0.000000 4 C 2.796115 2.431103 1.411120 0.000000 5 C 2.422760 2.806050 2.441479 1.403813 0.000000 6 C 1.403032 2.427820 2.811934 2.423140 1.395311 7 H 4.081123 2.703390 2.176975 3.425312 4.602885 8 H 1.089574 2.154922 3.414500 3.885446 3.407431 9 H 2.155826 1.088180 2.164761 3.418500 3.894223 10 C 3.783593 2.527448 1.476975 2.467275 3.758392 11 C 4.267376 3.751872 2.457264 1.499514 2.551314 12 H 3.410942 3.895086 3.427421 2.164215 1.089078 13 H 2.161793 3.410711 3.899893 3.411183 2.158312 14 H 4.908669 4.197858 2.817756 2.196911 3.374858 15 S 4.721802 3.752337 2.752411 3.109967 4.261130 16 O 6.011719 4.893725 3.909965 4.395748 5.642106 17 O 4.692793 4.050829 2.841803 2.376096 3.391253 18 H 4.856185 4.596928 3.421847 2.198632 2.725253 19 H 4.561099 3.352647 2.174097 2.815828 4.191482 6 7 8 9 10 6 C 0.000000 7 H 4.860847 0.000000 8 H 2.160774 4.777159 0.000000 9 H 3.413514 2.486790 2.482061 0.000000 10 C 4.268229 1.095705 4.664910 2.765082 0.000000 11 C 3.802695 3.821916 5.352000 4.611873 2.727444 12 H 2.157737 5.550471 4.307463 4.983250 4.622141 13 H 1.088262 5.928299 2.484195 4.307703 5.352453 14 H 4.584416 3.755636 5.988307 4.930206 2.708300 15 S 4.937183 2.533570 5.599639 4.093303 1.960794 16 O 6.335209 2.910355 6.843557 5.015691 2.696538 17 O 4.428052 3.633535 5.705395 4.750697 2.667535 18 H 4.094357 4.917383 5.923175 5.541080 3.825417 19 H 4.899542 1.755394 5.486211 3.613053 1.099846 11 12 13 14 15 11 C 0.000000 12 H 2.794149 0.000000 13 H 4.688513 2.488239 0.000000 14 H 1.102793 3.636205 5.512113 0.000000 15 S 2.751736 4.892398 5.917147 3.061860 0.000000 16 O 3.825466 6.251759 7.339726 3.792915 1.451761 17 O 1.464808 3.714891 5.315135 2.099954 1.656118 18 H 1.104995 2.517896 4.794677 1.804858 3.588787 19 H 2.702201 4.927108 5.978435 2.238562 2.514716 16 17 18 19 16 O 0.000000 17 O 2.756685 0.000000 18 H 4.636661 2.012420 0.000000 19 H 2.894502 2.913704 3.774429 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1727674 0.7234458 0.6055947 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4178577743 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo irc.chk" B after Tr= 0.000016 -0.000009 -0.000135 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.639750263259E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-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=8.40D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.12D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.50D-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=6.35D-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=4.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.42D-07 Max=1.36D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.33D-08 Max=2.89D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.60D-09 Max=6.88D-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 -0.000845973 0.000588998 0.002521399 2 6 0.001044832 -0.000449753 0.001089581 3 6 0.003745226 -0.001228171 -0.008430600 4 6 0.003737646 -0.001060831 -0.007156161 5 6 0.001892177 0.000068658 0.001778123 6 6 0.000070600 -0.000303814 0.002927001 7 1 0.000631955 0.000025501 -0.001206061 8 1 -0.000082698 0.000011675 0.000318995 9 1 -0.000113555 -0.000056703 0.000229418 10 6 0.008756328 0.002384462 -0.013444120 11 6 0.005333592 -0.000044494 -0.006101117 12 1 0.000075429 0.000004238 0.000327846 13 1 0.000007385 0.000113945 0.000331410 14 1 -0.000446795 0.000306064 -0.000064624 15 16 -0.020620552 -0.016468425 0.017282375 16 8 -0.002607645 0.007437932 0.003965495 17 8 -0.000465590 0.009239768 0.006287136 18 1 0.000046610 0.000075513 -0.000309940 19 1 -0.000158971 -0.000644564 -0.000346156 ------------------------------------------------------------------- Cartesian Forces: Max 0.020620552 RMS 0.005474498 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 = 0.000003044 at pt 33 Maximum DWI gradient std dev = 0.004174681 at pt 35 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 = 0.26798 NET REACTION COORDINATE UP TO THIS POINT = 4.03472 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.783496 -1.116048 -0.420884 2 6 0 -1.593732 -1.543620 0.169674 3 6 0 -0.636173 -0.601920 0.585183 4 6 0 -0.920977 0.774110 0.455877 5 6 0 -2.139203 1.196716 -0.094663 6 6 0 -3.059385 0.251994 -0.553604 7 1 0 0.938193 -2.056423 0.969225 8 1 0 -3.498955 -1.849887 -0.790630 9 1 0 -1.387995 -2.607230 0.271814 10 6 0 0.757196 -0.975146 0.914921 11 6 0 0.253776 1.690538 0.640422 12 1 0 -2.348057 2.259908 -0.204492 13 1 0 -3.985027 0.575885 -1.025567 14 1 0 0.709791 1.640355 1.643978 15 16 0 1.844142 -0.234998 -0.495069 16 8 0 3.198271 -0.608825 -0.122575 17 8 0 1.239371 1.312096 -0.357531 18 1 0 0.048551 2.746235 0.382171 19 1 0 1.112525 -0.564858 1.873618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395391 0.000000 3 C 2.426417 1.405833 0.000000 4 C 2.794707 2.430305 1.411131 0.000000 5 C 2.422893 2.806573 2.440570 1.402058 0.000000 6 C 1.401881 2.428065 2.810331 2.421661 1.396373 7 H 4.082607 2.704236 2.177543 3.425194 4.602731 8 H 1.089547 2.155425 3.412595 3.883956 3.408091 9 H 2.156589 1.088130 2.164419 3.418399 3.894692 10 C 3.786916 2.530892 1.479696 2.467160 3.758373 11 C 4.269464 3.754286 2.459761 1.501313 2.551579 12 H 3.410794 3.895617 3.426980 2.163387 1.089064 13 H 2.161471 3.411627 3.898278 3.409161 2.158490 14 H 4.905556 4.197319 2.821429 2.195762 3.366966 15 S 4.711347 3.738094 2.730117 3.093295 4.251725 16 O 6.010641 4.891067 3.899221 4.383527 5.634659 17 O 4.699293 4.057034 2.840745 2.370266 3.390748 18 H 4.856194 4.598380 3.423478 2.198793 2.722985 19 H 4.554946 3.344432 2.172414 2.817437 4.189392 6 7 8 9 10 6 C 0.000000 7 H 4.860907 0.000000 8 H 2.160395 4.777868 0.000000 9 H 3.413213 2.490165 2.481633 0.000000 10 C 4.269511 1.097665 4.667857 2.771125 0.000000 11 C 3.804226 3.823121 5.354018 4.615420 2.726656 12 H 2.158606 5.550474 4.307962 4.983736 4.621824 13 H 1.088333 5.928435 2.485122 4.308131 5.353491 14 H 4.578602 3.764788 5.985203 4.932092 2.715625 15 S 4.927997 2.506489 5.589625 4.081949 1.928041 16 O 6.331275 2.897502 6.843929 5.018267 2.677580 17 O 4.431880 3.632892 5.712918 4.760278 2.661410 18 H 4.093431 4.919513 5.923225 5.543955 3.825529 19 H 4.895251 1.753022 5.478619 3.604118 1.101678 11 12 13 14 15 11 C 0.000000 12 H 2.794208 0.000000 13 H 4.688862 2.487924 0.000000 14 H 1.103446 3.626448 5.504624 0.000000 15 S 2.743408 4.887077 5.909160 3.062551 0.000000 16 O 3.813041 6.244845 7.336123 3.791049 1.453329 17 O 1.452765 3.713679 5.318140 2.096246 1.666782 18 H 1.106031 2.514840 4.791858 1.803431 3.589072 19 H 2.710172 4.926812 5.974245 2.253418 2.500949 16 17 18 19 16 O 0.000000 17 O 2.753621 0.000000 18 H 4.629463 2.005484 0.000000 19 H 2.887396 2.918402 3.784149 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1808874 0.7262395 0.6063850 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6492557771 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo irc.chk" B after Tr= -0.000041 -0.000032 -0.000061 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.662158777797E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-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=7.47D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=3.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-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=6.14D-06 Max=8.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.79D-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=1.36D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.16D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.19D-09 Max=6.73D-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 -0.000664058 0.000308879 0.002706620 2 6 0.000953817 -0.000573809 0.000382176 3 6 0.003434733 -0.000966614 -0.007678547 4 6 0.003417397 -0.000787970 -0.006181162 5 6 0.001459542 0.000018895 0.001138636 6 6 -0.000013363 -0.000096793 0.002888102 7 1 0.000376051 -0.000117924 -0.000895941 8 1 -0.000138532 0.000020885 0.000403603 9 1 -0.000086053 -0.000055189 0.000211264 10 6 0.005456854 0.000240371 -0.009402801 11 6 0.002255802 0.001289348 -0.003335545 12 1 0.000037070 0.000003371 0.000315749 13 1 -0.000050493 0.000069834 0.000388356 14 1 -0.000330721 0.000252418 -0.000040063 15 16 -0.016601336 -0.013462554 0.011924761 16 8 -0.002646386 0.007571649 0.004038071 17 8 0.003310111 0.006766807 0.003618800 18 1 -0.000058170 0.000117538 -0.000193692 19 1 -0.000112265 -0.000599141 -0.000288389 ------------------------------------------------------------------- Cartesian Forces: Max 0.016601336 RMS 0.004252993 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 = 0.000001762 at pt 33 Maximum DWI gradient std dev = 0.003465661 at pt 36 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 = 0.26808 NET REACTION COORDINATE UP TO THIS POINT = 4.30280 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.784737 -1.115656 -0.415910 2 6 0 -1.592114 -1.544726 0.169765 3 6 0 -0.630540 -0.603457 0.572183 4 6 0 -0.915119 0.772881 0.445436 5 6 0 -2.136830 1.196734 -0.093096 6 6 0 -3.059571 0.251850 -0.548385 7 1 0 0.943534 -2.059907 0.953004 8 1 0 -3.502554 -1.849437 -0.781180 9 1 0 -1.389504 -2.608510 0.275799 10 6 0 0.764580 -0.976411 0.901047 11 6 0 0.256717 1.693237 0.635428 12 1 0 -2.347571 2.260037 -0.198174 13 1 0 -3.986752 0.577019 -1.016603 14 1 0 0.703628 1.645482 1.643600 15 16 0 1.834129 -0.243148 -0.488663 16 8 0 3.194818 -0.598462 -0.117007 17 8 0 1.245225 1.320124 -0.353309 18 1 0 0.047160 2.748861 0.378211 19 1 0 1.110314 -0.577007 1.869493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396233 0.000000 3 C 2.424715 1.404476 0.000000 4 C 2.793557 2.430148 1.411155 0.000000 5 C 2.423043 2.807386 2.439713 1.400803 0.000000 6 C 1.401126 2.428344 2.808455 2.420295 1.396977 7 H 4.082345 2.703403 2.178068 3.425917 4.603117 8 H 1.089550 2.155673 3.410649 3.882778 3.408492 9 H 2.157255 1.088086 2.164280 3.418717 3.895441 10 C 3.788326 2.532145 1.481082 2.467588 3.758864 11 C 4.271490 3.757581 2.462930 1.502115 2.550751 12 H 3.410839 3.896449 3.426550 2.162819 1.089067 13 H 2.161208 3.412267 3.896400 3.407470 2.158500 14 H 4.902464 4.197624 2.825892 2.194851 3.359419 15 S 4.701116 3.723812 2.707362 3.076235 4.242435 16 O 6.009319 4.887982 3.886948 4.369039 5.625813 17 O 4.709303 4.065890 2.841689 2.367394 3.394294 18 H 4.856414 4.600604 3.425629 2.198862 2.720485 19 H 4.548036 3.335967 2.171240 2.820021 4.188301 6 7 8 9 10 6 C 0.000000 7 H 4.860374 0.000000 8 H 2.160055 4.776964 0.000000 9 H 3.413219 2.490509 2.481607 0.000000 10 C 4.270083 1.099403 4.669099 2.773943 0.000000 11 C 3.804835 3.828663 5.356252 4.620000 2.730476 12 H 2.159261 5.551441 4.308324 4.984505 4.622593 13 H 1.088406 5.927938 2.485471 4.308550 5.354034 14 H 4.572601 3.776822 5.982139 4.934423 2.725697 15 S 4.919034 2.484387 5.580853 4.070768 1.900764 16 O 6.326650 2.889468 6.845498 5.021015 2.661829 17 O 4.439655 3.636218 5.724561 4.771974 2.660545 18 H 4.092117 4.925253 5.923597 5.547604 3.829582 19 H 4.890918 1.751217 5.470256 3.593878 1.103152 11 12 13 14 15 11 C 0.000000 12 H 2.792574 0.000000 13 H 4.688515 2.487828 0.000000 14 H 1.103821 3.616577 5.497086 0.000000 15 S 2.738868 4.882309 5.902039 3.064555 0.000000 16 O 3.801379 6.236641 7.332529 3.786958 1.454596 17 O 1.447053 3.716946 5.325951 2.094476 1.675992 18 H 1.106534 2.511156 4.789034 1.802666 3.591218 19 H 2.721314 4.927580 5.970043 2.270656 2.489230 16 17 18 19 16 O 0.000000 17 O 2.745492 0.000000 18 H 4.621425 2.002941 0.000000 19 H 2.879548 2.925433 3.796790 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1871363 0.7289167 0.6070439 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8280289833 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo irc.chk" B after Tr= -0.000122 -0.000077 0.000033 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.679567912989E-01 A.U. after 16 cycles NFock= 15 Conv=0.98D-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=7.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.82D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.18D-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=7.69D-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=2.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.87D-09 Max=6.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000694780 0.000113163 0.002698470 2 6 0.000804275 -0.000596570 -0.000227704 3 6 0.002670837 -0.000761536 -0.006498283 4 6 0.002964851 -0.000537754 -0.005259564 5 6 0.001165688 -0.000014320 0.000615690 6 6 -0.000186055 -0.000046026 0.002803088 7 1 0.000144398 -0.000216488 -0.000606229 8 1 -0.000179993 0.000023149 0.000453799 9 1 -0.000052086 -0.000047948 0.000149509 10 6 0.002721546 -0.001444540 -0.005788673 11 6 0.001198691 0.001518523 -0.002308644 12 1 0.000018311 -0.000002314 0.000261603 13 1 -0.000097964 0.000037366 0.000428706 14 1 -0.000259782 0.000215415 -0.000038181 15 16 -0.012467065 -0.010295056 0.006945251 16 8 -0.002439547 0.007471673 0.003991321 17 8 0.004870308 0.005024198 0.002741623 18 1 -0.000058906 0.000109688 -0.000177577 19 1 -0.000122728 -0.000550622 -0.000184205 ------------------------------------------------------------------- Cartesian Forces: Max 0.012467065 RMS 0.003251292 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 = 0.000001022 at pt 33 Maximum DWI gradient std dev = 0.003488072 at pt 36 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 = 0.26814 NET REACTION COORDINATE UP TO THIS POINT = 4.57094 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.786598 -1.115522 -0.409835 2 6 0 -1.590553 -1.546113 0.168676 3 6 0 -0.625363 -0.605042 0.558778 4 6 0 -0.908793 0.771803 0.434224 5 6 0 -2.134379 1.196689 -0.092194 6 6 0 -3.060279 0.251712 -0.541986 7 1 0 0.944960 -2.066351 0.939469 8 1 0 -3.508120 -1.848922 -0.768570 9 1 0 -1.390572 -2.609952 0.278713 10 6 0 0.768601 -0.980975 0.890669 11 6 0 0.259156 1.696431 0.630501 12 1 0 -2.347173 2.260082 -0.192152 13 1 0 -3.990098 0.577832 -1.004457 14 1 0 0.697350 1.650987 1.642915 15 16 0 1.824846 -0.250837 -0.484325 16 8 0 3.191004 -0.585707 -0.110180 17 8 0 1.254227 1.327614 -0.348789 18 1 0 0.046092 2.751576 0.372931 19 1 0 1.106922 -0.590989 1.866661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396642 0.000000 3 C 2.422755 1.403348 0.000000 4 C 2.792952 2.430647 1.411222 0.000000 5 C 2.423346 2.808339 2.438674 1.399895 0.000000 6 C 1.400605 2.428438 2.806159 2.419168 1.397350 7 H 4.080346 2.700666 2.178592 3.427359 4.603704 8 H 1.089568 2.155733 3.408721 3.882191 3.408870 9 H 2.157848 1.088050 2.164173 3.419438 3.896323 10 C 3.787988 2.531059 1.481422 2.468648 3.759725 11 C 4.273874 3.761489 2.466637 1.502521 2.549714 12 H 3.411038 3.897409 3.425998 2.162466 1.089072 13 H 2.160887 3.412507 3.894141 3.406151 2.158449 14 H 4.899515 4.198729 2.831004 2.193990 3.351966 15 S 4.692403 3.710674 2.686456 3.059789 4.233741 16 O 6.008513 4.885021 3.874601 4.352878 5.615778 17 O 4.722384 4.076622 2.844590 2.366578 3.400828 18 H 4.857088 4.603309 3.428159 2.198878 2.718173 19 H 4.540602 3.327429 2.170614 2.823505 4.187951 6 7 8 9 10 6 C 0.000000 7 H 4.859019 0.000000 8 H 2.159760 4.774369 0.000000 9 H 3.413296 2.487330 2.481930 0.000000 10 C 4.269935 1.100693 4.668699 2.773100 0.000000 11 C 3.805337 3.837228 5.359039 4.624964 2.737832 12 H 2.159735 5.553083 4.308592 4.985381 4.624392 13 H 1.088483 5.926664 2.485373 4.308831 5.354119 14 H 4.566348 3.791404 5.979180 4.937212 2.738279 15 S 4.911245 2.469308 5.574513 4.060365 1.881319 16 O 6.321888 2.887695 6.848901 5.023907 2.650655 17 O 4.450826 3.643385 5.739908 4.784678 2.664896 18 H 4.090958 4.933695 5.924527 5.551474 3.836927 19 H 4.886439 1.750031 5.461268 3.582634 1.104133 11 12 13 14 15 11 C 0.000000 12 H 2.790594 0.000000 13 H 4.688338 2.487771 0.000000 14 H 1.104111 3.606604 5.489299 0.000000 15 S 2.736070 4.878096 5.896677 3.068115 0.000000 16 O 3.788469 6.227089 7.329514 3.780800 1.455510 17 O 1.444022 3.723454 5.338072 2.093219 1.683890 18 H 1.106828 2.507709 4.786772 1.802302 3.593513 19 H 2.734792 4.929309 5.965657 2.290036 2.481583 16 17 18 19 16 O 0.000000 17 O 2.732917 0.000000 18 H 4.611000 2.002033 0.000000 19 H 2.872512 2.934443 3.811735 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1918175 0.7312782 0.6075006 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9550202512 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo irc.chk" B after Tr= -0.000209 -0.000130 0.000109 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.693306942343E-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=5.99D-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=7.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.71D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.67D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.26D-07 Max=9.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.93D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.63D-09 Max=6.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000886624 -0.000011019 0.002525602 2 6 0.000528940 -0.000561850 -0.000656982 3 6 0.001781627 -0.000648453 -0.005097891 4 6 0.002469926 -0.000383054 -0.004435551 5 6 0.000969186 -0.000047918 0.000197323 6 6 -0.000409618 -0.000040107 0.002702943 7 1 -0.000010048 -0.000250043 -0.000394523 8 1 -0.000203262 0.000024983 0.000455550 9 1 -0.000026777 -0.000042126 0.000062555 10 6 0.000914087 -0.002313747 -0.003298942 11 6 0.000970311 0.001205429 -0.001986887 12 1 0.000021190 -0.000007791 0.000177131 13 1 -0.000128251 0.000022908 0.000448851 14 1 -0.000213226 0.000178814 -0.000047871 15 16 -0.008857507 -0.007492808 0.003370381 16 8 -0.002054700 0.007148930 0.003772558 17 8 0.005293640 0.003625429 0.002504828 18 1 -0.000019022 0.000076285 -0.000198688 19 1 -0.000139870 -0.000483862 -0.000100386 ------------------------------------------------------------------- Cartesian Forces: Max 0.008857507 RMS 0.002511863 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 = 0.000000454 at pt 33 Maximum DWI gradient std dev = 0.003278693 at pt 36 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 = 0.26816 NET REACTION COORDINATE UP TO THIS POINT = 4.83909 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.789527 -1.115595 -0.403003 2 6 0 -1.589529 -1.547680 0.166452 3 6 0 -0.621366 -0.606793 0.546188 4 6 0 -0.902419 0.770751 0.422669 5 6 0 -2.131850 1.196537 -0.092133 6 6 0 -3.061807 0.251588 -0.534440 7 1 0 0.943083 -2.074713 0.928445 8 1 0 -3.515632 -1.848317 -0.753832 9 1 0 -1.391325 -2.611527 0.279385 10 6 0 0.769691 -0.987886 0.883287 11 6 0 0.261818 1.699204 0.625074 12 1 0 -2.346319 2.259994 -0.187793 13 1 0 -3.995130 0.578650 -0.989316 14 1 0 0.690988 1.656439 1.641773 15 16 0 1.816880 -0.257638 -0.481937 16 8 0 3.187295 -0.570957 -0.102414 17 8 0 1.265525 1.334102 -0.343638 18 1 0 0.046135 2.753656 0.365764 19 1 0 1.102411 -0.605772 1.864920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396771 0.000000 3 C 2.420901 1.402429 0.000000 4 C 2.793065 2.431643 1.411337 0.000000 5 C 2.423867 2.809218 2.437419 1.399220 0.000000 6 C 1.400215 2.428212 2.803627 2.418377 1.397635 7 H 4.077381 2.696761 2.179085 3.429045 4.604114 8 H 1.089583 2.155731 3.407082 3.882339 3.409374 9 H 2.158340 1.088030 2.164019 3.420433 3.897147 10 C 3.786672 2.528466 1.481185 2.470005 3.760597 11 C 4.276767 3.765644 2.470599 1.502811 2.548864 12 H 3.411356 3.898282 3.425297 2.162258 1.089077 13 H 2.160488 3.412329 3.891699 3.405212 2.158364 14 H 4.896863 4.200442 2.836336 2.193081 3.344601 15 S 4.686289 3.699762 2.669081 3.044747 4.225996 16 O 6.009108 4.883065 3.863660 4.336087 5.605127 17 O 4.737930 4.088543 2.849424 2.367397 3.409448 18 H 4.858301 4.606150 3.430850 2.198842 2.716231 19 H 4.533274 3.319417 2.170360 2.827409 4.187937 6 7 8 9 10 6 C 0.000000 7 H 4.857041 0.000000 8 H 2.159558 4.770896 0.000000 9 H 3.413246 2.481715 2.482480 0.000000 10 C 4.269265 1.101497 4.667386 2.769639 0.000000 11 C 3.806120 3.846896 5.362407 4.629771 2.746828 12 H 2.160042 5.554803 4.308818 4.986179 4.626604 13 H 1.088565 5.924870 2.485063 4.308901 5.353895 14 H 4.559932 3.807083 5.976444 4.940411 2.752081 15 S 4.905472 2.460582 5.571343 4.051295 1.869145 16 O 6.317792 2.891443 6.854577 5.027272 2.643907 17 O 4.464755 3.652695 5.758081 4.797394 2.672606 18 H 4.090234 4.943104 5.926030 5.555083 3.845843 19 H 4.881875 1.749331 5.452348 3.571511 1.104680 11 12 13 14 15 11 C 0.000000 12 H 2.788838 0.000000 13 H 4.688657 2.487556 0.000000 14 H 1.104397 3.596780 5.481237 0.000000 15 S 2.733664 4.874138 5.893748 3.072697 0.000000 16 O 3.773763 6.216306 7.327716 3.772933 1.456106 17 O 1.441919 3.731887 5.353699 2.091853 1.690193 18 H 1.107082 2.504789 4.785260 1.802199 3.594722 19 H 2.748951 4.931530 5.961077 2.310121 2.477782 16 17 18 19 16 O 0.000000 17 O 2.716733 0.000000 18 H 4.597731 2.001324 0.000000 19 H 2.866768 2.944053 3.827394 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1958464 0.7331212 0.6076887 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0375911320 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo irc.chk" B after Tr= -0.000276 -0.000171 0.000134 Rot= 1.000000 -0.000035 -0.000085 0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704483664247E-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=8.74D-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=5.77D-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=6.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.54D-07 Max=4.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.22D-07 Max=9.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.85D-08 Max=2.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=5.65D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001123889 -0.000058097 0.002274903 2 6 0.000176420 -0.000502409 -0.000868606 3 6 0.001037299 -0.000611028 -0.003821027 4 6 0.001984221 -0.000340718 -0.003702802 5 6 0.000815007 -0.000089557 -0.000124158 6 6 -0.000638940 -0.000009984 0.002580006 7 1 -0.000080208 -0.000234151 -0.000271533 8 1 -0.000210716 0.000029233 0.000419914 9 1 -0.000019663 -0.000039990 -0.000016802 10 6 -0.000006060 -0.002436232 -0.001998018 11 6 0.000910048 0.000762900 -0.001826318 12 1 0.000036740 -0.000009624 0.000086837 13 1 -0.000142277 0.000023070 0.000448470 14 1 -0.000178929 0.000139025 -0.000058798 15 16 -0.006027044 -0.005365392 0.001397968 16 8 -0.001573420 0.006629287 0.003423557 17 8 0.005161949 0.002478288 0.002328890 18 1 0.000017289 0.000038034 -0.000212340 19 1 -0.000137825 -0.000402656 -0.000060143 ------------------------------------------------------------------- Cartesian Forces: Max 0.006629287 RMS 0.002000075 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 = 0.000000163 at pt 33 Maximum DWI gradient std dev = 0.003169902 at pt 36 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 = 0.26846 NET REACTION COORDINATE UP TO THIS POINT = 5.10756 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.793785 -1.115722 -0.395672 2 6 0 -1.589473 -1.549337 0.163412 3 6 0 -0.618733 -0.608844 0.534888 4 6 0 -0.896363 0.769510 0.411146 5 6 0 -2.129312 1.196236 -0.092970 6 6 0 -3.064368 0.251602 -0.525879 7 1 0 0.939317 -2.083717 0.918834 8 1 0 -3.524883 -1.847488 -0.738032 9 1 0 -1.392271 -2.613241 0.277540 10 6 0 0.768914 -0.995803 0.877471 11 6 0 0.264749 1.701085 0.619100 12 1 0 -2.344576 2.259787 -0.185931 13 1 0 -4.001733 0.579849 -0.971692 14 1 0 0.684589 1.661375 1.640138 15 16 0 1.810510 -0.263486 -0.480827 16 8 0 3.184155 -0.554811 -0.094067 17 8 0 1.278272 1.339297 -0.338005 18 1 0 0.047278 2.754734 0.356970 19 1 0 1.097313 -0.620322 1.863445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396770 0.000000 3 C 2.419446 1.401734 0.000000 4 C 2.793790 2.432863 1.411471 0.000000 5 C 2.424521 2.809863 2.436056 1.398710 0.000000 6 C 1.399908 2.427718 2.801201 2.417952 1.397882 7 H 4.074432 2.692769 2.179492 3.430507 4.604164 8 H 1.089585 2.155762 3.405917 3.883092 3.409982 9 H 2.158708 1.088028 2.163838 3.421517 3.897771 10 C 3.785248 2.525523 1.480765 2.471222 3.761184 11 C 4.280046 3.769752 2.474551 1.503083 2.548224 12 H 3.411721 3.898929 3.424494 2.162116 1.089092 13 H 2.160069 3.411875 3.889405 3.404635 2.158251 14 H 4.894474 4.202469 2.841500 2.192089 3.337372 15 S 4.683278 3.691658 2.655592 3.031478 4.219410 16 O 6.011768 4.882919 3.854926 4.319686 5.594559 17 O 4.755217 4.101168 2.855840 2.369582 3.419376 18 H 4.859890 4.608844 3.433494 2.198751 2.714572 19 H 4.526553 3.312401 2.170255 2.831174 4.187905 6 7 8 9 10 6 C 0.000000 7 H 4.854936 0.000000 8 H 2.159458 4.767608 0.000000 9 H 3.413021 2.475471 2.483102 0.000000 10 C 4.268426 1.101955 4.666038 2.765275 0.000000 11 C 3.807230 3.856113 5.366143 4.634198 2.755747 12 H 2.160202 5.556122 4.309019 4.986792 4.628554 13 H 1.088646 5.923061 2.484742 4.308792 5.353612 14 H 4.553435 3.822419 5.973898 4.943922 2.765749 15 S 4.902222 2.455864 5.571502 4.044042 1.861769 16 O 6.315125 2.898762 6.862717 5.031789 2.640407 17 O 4.480725 3.662180 5.778054 4.809704 2.681328 18 H 4.089918 4.951973 5.927883 5.558216 3.854635 19 H 4.877367 1.748937 5.444108 3.561581 1.104978 11 12 13 14 15 11 C 0.000000 12 H 2.787257 0.000000 13 H 4.689420 2.487123 0.000000 14 H 1.104699 3.587264 5.472931 0.000000 15 S 2.731072 4.870176 5.893584 3.077544 0.000000 16 O 3.757738 6.204616 7.327664 3.763877 1.456487 17 O 1.440197 3.741050 5.371850 2.090273 1.694872 18 H 1.107331 2.502135 4.784345 1.802254 3.594516 19 H 2.762333 4.933718 5.956399 2.329452 2.476205 16 17 18 19 16 O 0.000000 17 O 2.698062 0.000000 18 H 4.582196 2.000449 0.000000 19 H 2.862001 2.952834 3.842270 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2002665 0.7343359 0.6075652 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0871470505 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo irc.chk" B after Tr= -0.000318 -0.000190 0.000112 Rot= 1.000000 -0.000024 -0.000088 0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.713804230501E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-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=5.08D-03 Max=8.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.79D-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=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.47D-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=4.42D-07 Max=4.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.19D-07 Max=8.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.78D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.28D-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 -0.001314165 -0.000037627 0.002028786 2 6 -0.000161000 -0.000432894 -0.000899055 3 6 0.000521171 -0.000608044 -0.002871463 4 6 0.001539512 -0.000362938 -0.003069965 5 6 0.000666424 -0.000125940 -0.000342161 6 6 -0.000827954 0.000053130 0.002416098 7 1 -0.000095730 -0.000198026 -0.000209301 8 1 -0.000208369 0.000034724 0.000371356 9 1 -0.000028518 -0.000037999 -0.000066939 10 6 -0.000362296 -0.002169839 -0.001451884 11 6 0.000818283 0.000376094 -0.001668594 12 1 0.000052148 -0.000008879 0.000013055 13 1 -0.000143752 0.000029978 0.000430066 14 1 -0.000152688 0.000101028 -0.000066525 15 16 -0.003841115 -0.003857735 0.000525361 16 8 -0.001067347 0.005958473 0.003028858 17 8 0.004692818 0.001603872 0.002090173 18 1 0.000035954 0.000006232 -0.000207735 19 1 -0.000123377 -0.000323611 -0.000050132 ------------------------------------------------------------------- Cartesian Forces: Max 0.005958473 RMS 0.001626067 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 = 0.000000084 at pt 27 Maximum DWI gradient std dev = 0.003624537 at pt 36 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 = 0.26872 NET REACTION COORDINATE UP TO THIS POINT = 5.37628 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.799459 -1.115709 -0.387877 2 6 0 -1.590622 -1.551016 0.159942 3 6 0 -0.617280 -0.611283 0.524609 4 6 0 -0.890857 0.767915 0.399794 5 6 0 -2.126888 1.195795 -0.094621 6 6 0 -3.068054 0.251902 -0.516469 7 1 0 0.934812 -2.092612 0.909542 8 1 0 -3.535733 -1.846276 -0.721574 9 1 0 -1.394015 -2.615080 0.273720 10 6 0 0.767176 -1.003864 0.871987 11 6 0 0.267724 1.701963 0.612695 12 1 0 -2.341869 2.259519 -0.186608 13 1 0 -4.009724 0.581684 -0.952141 14 1 0 0.678084 1.665529 1.638040 15 16 0 1.805902 -0.268486 -0.480350 16 8 0 3.181954 -0.537838 -0.085328 17 8 0 1.291645 1.343200 -0.332141 18 1 0 0.049102 2.754757 0.347089 19 1 0 1.091946 -0.634190 1.861574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396741 0.000000 3 C 2.418467 1.401240 0.000000 4 C 2.794857 2.434058 1.411598 0.000000 5 C 2.425160 2.810223 2.434726 1.398321 0.000000 6 C 1.399657 2.427108 2.799147 2.417849 1.398100 7 H 4.072152 2.689432 2.179794 3.431548 4.603908 8 H 1.089579 2.155854 3.405224 3.884177 3.410589 9 H 2.158958 1.088041 2.163670 3.422531 3.898147 10 C 3.784264 2.523013 1.480375 2.472092 3.761441 11 C 4.283460 3.773632 2.478325 1.503356 2.547679 12 H 3.412046 3.899313 3.423673 2.161987 1.089122 13 H 2.159694 3.411333 3.887497 3.404371 2.158134 14 H 4.892129 4.204516 2.846325 2.191013 3.330260 15 S 4.683555 3.686629 2.645612 3.020146 4.214231 16 O 6.016874 4.885097 3.848584 4.304431 5.584745 17 O 4.773518 4.114134 2.863218 2.372761 3.429944 18 H 4.861582 4.611225 3.435957 2.198600 2.713006 19 H 4.520501 3.306402 2.170128 2.834468 4.187653 6 7 8 9 10 6 C 0.000000 7 H 4.853163 0.000000 8 H 2.159432 4.765186 0.000000 9 H 3.412682 2.469955 2.483672 0.000000 10 C 4.267757 1.102217 4.665203 2.761283 0.000000 11 C 3.808556 3.864184 5.369968 4.638226 2.763727 12 H 2.160249 5.556908 4.309183 4.987188 4.629952 13 H 1.088718 5.921668 2.484516 4.308593 5.353520 14 H 4.546845 3.836696 5.971332 4.947583 2.778567 15 S 4.901791 2.453167 5.575005 4.039133 1.857027 16 O 6.314442 2.908046 6.873437 5.038188 2.639088 17 O 4.497987 3.670682 5.798966 4.821599 2.689554 18 H 4.089826 4.959619 5.929806 5.560856 3.862433 19 H 4.872971 1.748728 5.436655 3.553197 1.105178 11 12 13 14 15 11 C 0.000000 12 H 2.785629 0.000000 13 H 4.690447 2.486545 0.000000 14 H 1.105013 3.578027 5.464366 0.000000 15 S 2.728260 4.866322 5.896344 3.082201 0.000000 16 O 3.741214 6.192583 7.329729 3.754223 1.456748 17 O 1.438694 3.750100 5.391551 2.088532 1.698221 18 H 1.107574 2.499367 4.783755 1.802385 3.593188 19 H 2.774284 4.935553 5.951670 2.347330 2.475496 16 17 18 19 16 O 0.000000 17 O 2.678150 0.000000 18 H 4.565406 1.999440 0.000000 19 H 2.857944 2.960124 3.855665 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2057340 0.7348841 0.6070983 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1114711569 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo irc.chk" B after Tr= -0.000352 -0.000193 0.000074 Rot= 1.000000 -0.000017 -0.000090 0.000034 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721651778712E-01 A.U. after 16 cycles NFock= 15 Conv=0.77D-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=8.89D-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=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.21D-06 Max=6.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.28D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.15D-07 Max=8.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.71D-08 Max=2.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.15D-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 -0.001424371 0.000020671 0.001825612 2 6 -0.000428839 -0.000358981 -0.000818156 3 6 0.000202295 -0.000605790 -0.002248744 4 6 0.001152223 -0.000397413 -0.002549002 5 6 0.000509328 -0.000143038 -0.000457941 6 6 -0.000948123 0.000130529 0.002208786 7 1 -0.000087663 -0.000160675 -0.000178866 8 1 -0.000200551 0.000040412 0.000327649 9 1 -0.000045072 -0.000033858 -0.000086288 10 6 -0.000446468 -0.001808204 -0.001253236 11 6 0.000673164 0.000095486 -0.001489542 12 1 0.000059441 -0.000007880 -0.000033906 13 1 -0.000135968 0.000037536 0.000397823 14 1 -0.000132833 0.000068595 -0.000069941 15 16 -0.002104942 -0.002770608 0.000215292 16 8 -0.000589480 0.005188524 0.002654251 17 8 0.004016452 0.000979027 0.001798255 18 1 0.000039424 -0.000015681 -0.000189622 19 1 -0.000108017 -0.000258652 -0.000052424 ------------------------------------------------------------------- Cartesian Forces: Max 0.005188524 RMS 0.001332075 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 = 0.000000063 at pt 26 Maximum DWI gradient std dev = 0.004396780 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26883 NET REACTION COORDINATE UP TO THIS POINT = 5.64511 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.806532 -1.115394 -0.379501 2 6 0 -1.593056 -1.552655 0.156368 3 6 0 -0.616727 -0.614120 0.514801 4 6 0 -0.886040 0.765899 0.388584 5 6 0 -2.124752 1.195273 -0.096899 6 6 0 -3.072847 0.252605 -0.506399 7 1 0 0.930177 -2.101160 0.899742 8 1 0 -3.548142 -1.844563 -0.704300 9 1 0 -1.397023 -2.616989 0.268781 10 6 0 0.765017 -1.011747 0.866070 11 6 0 0.270450 1.701906 0.606004 12 1 0 -2.338454 2.259261 -0.189301 13 1 0 -4.018872 0.584264 -0.931222 14 1 0 0.671346 1.668777 1.635536 15 16 0 1.803250 -0.272699 -0.480090 16 8 0 3.180974 -0.520601 -0.076217 17 8 0 1.304872 1.345934 -0.326320 18 1 0 0.051136 2.753843 0.336643 19 1 0 1.086338 -0.647457 1.858972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396738 0.000000 3 C 2.417912 1.400907 0.000000 4 C 2.795981 2.435054 1.411706 0.000000 5 C 2.425669 2.810330 2.433561 1.398021 0.000000 6 C 1.399446 2.426521 2.797604 2.417972 1.398284 7 H 4.070773 2.687037 2.179995 3.432194 4.603515 8 H 1.089572 2.155996 3.404907 3.885318 3.411096 9 H 2.159114 1.088059 2.163533 3.423359 3.898289 10 C 3.783933 2.521263 1.480106 2.472652 3.761517 11 C 4.286749 3.777168 2.481809 1.503612 2.547104 12 H 3.412268 3.899463 3.422926 2.161848 1.089164 13 H 2.159399 3.410844 3.886090 3.404337 2.158036 14 H 4.889542 4.206314 2.850754 2.189870 3.323206 15 S 4.687253 3.684869 2.638686 3.010907 4.210816 16 O 6.024615 4.889846 3.844552 4.290889 5.576323 17 O 4.792140 4.127081 2.870860 2.376473 3.440589 18 H 4.863139 4.613219 3.438161 2.198390 2.711381 19 H 4.514882 3.301120 2.169870 2.837233 4.187145 6 7 8 9 10 6 C 0.000000 7 H 4.851974 0.000000 8 H 2.159441 4.763836 0.000000 9 H 3.412310 2.465777 2.484118 0.000000 10 C 4.267488 1.102376 4.665081 2.758256 0.000000 11 C 3.809928 3.871025 5.373638 4.641879 2.770585 12 H 2.160221 5.557269 4.309286 4.987379 4.630857 13 H 1.088777 5.920897 2.484408 4.308378 5.353793 14 H 4.540089 3.849780 5.968456 4.951158 2.790351 15 S 4.904382 2.451420 5.581972 4.037109 1.853717 16 O 6.316105 2.918347 6.886825 5.046972 2.639314 17 O 4.515775 3.677782 5.820128 4.833130 2.696646 18 H 4.089765 4.965969 5.931585 5.563057 3.869055 19 H 4.868666 1.748645 5.429717 3.546103 1.105354 11 12 13 14 15 11 C 0.000000 12 H 2.783799 0.000000 13 H 4.691532 2.485933 0.000000 14 H 1.105329 3.568978 5.455507 0.000000 15 S 2.725462 4.863033 5.902119 3.086488 0.000000 16 O 3.725066 6.180979 7.334135 3.744557 1.456946 17 O 1.437350 3.758559 5.411867 2.086735 1.700588 18 H 1.107802 2.496271 4.783254 1.802540 3.591227 19 H 2.784799 4.936966 5.946889 2.363700 2.474998 16 17 18 19 16 O 0.000000 17 O 2.658244 0.000000 18 H 4.548442 1.998395 0.000000 19 H 2.854566 2.965951 3.867553 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2124904 0.7347560 0.6062595 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1132301361 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo irc.chk" B after Tr= -0.000391 -0.000191 0.000040 Rot= 1.000000 -0.000014 -0.000093 0.000041 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.728271145626E-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=8.24D-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=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.85D-06 Max=6.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.10D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.12D-07 Max=8.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.65D-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 -0.001457114 0.000086386 0.001667348 2 6 -0.000612745 -0.000284419 -0.000686821 3 6 0.000021677 -0.000587371 -0.001860690 4 6 0.000826751 -0.000415431 -0.002131011 5 6 0.000347202 -0.000139916 -0.000487370 6 6 -0.000997345 0.000201279 0.001973186 7 1 -0.000073353 -0.000129172 -0.000164987 8 1 -0.000188744 0.000045655 0.000294294 9 1 -0.000061623 -0.000028098 -0.000084276 10 6 -0.000421807 -0.001481181 -0.001191584 11 6 0.000499890 -0.000085033 -0.001299549 12 1 0.000057314 -0.000007426 -0.000055359 13 1 -0.000122288 0.000042812 0.000356762 14 1 -0.000117249 0.000042510 -0.000069661 15 16 -0.000715184 -0.001942861 0.000149054 16 8 -0.000176532 0.004371558 0.002338499 17 8 0.003252655 0.000550232 0.001474926 18 1 0.000034201 -0.000028267 -0.000164827 19 1 -0.000095706 -0.000211258 -0.000057935 ------------------------------------------------------------------- Cartesian Forces: Max 0.004371558 RMS 0.001096300 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 = 0.000000052 at pt 17 Maximum DWI gradient std dev = 0.005334501 at pt 36 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 = 0.26882 NET REACTION COORDINATE UP TO THIS POINT = 5.91393 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.814903 -1.114684 -0.370407 2 6 0 -1.596738 -1.554192 0.152937 3 6 0 -0.616817 -0.617295 0.504973 4 6 0 -0.882014 0.763489 0.377473 5 6 0 -2.123099 1.194745 -0.099552 6 6 0 -3.078652 0.253763 -0.495869 7 1 0 0.925659 -2.109375 0.888741 8 1 0 -3.562041 -1.842298 -0.685876 9 1 0 -1.401526 -2.618888 0.263516 10 6 0 0.762725 -1.019400 0.859255 11 6 0 0.272672 1.701053 0.599166 12 1 0 -2.334762 2.259076 -0.193239 13 1 0 -4.028915 0.587571 -0.909508 14 1 0 0.664314 1.671051 1.632672 15 16 0 1.802750 -0.276102 -0.479814 16 8 0 3.181387 -0.503716 -0.066626 17 8 0 1.317257 1.347651 -0.320860 18 1 0 0.053004 2.752176 0.326085 19 1 0 1.080442 -0.660488 1.855472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396775 0.000000 3 C 2.417699 1.400697 0.000000 4 C 2.796948 2.435753 1.411790 0.000000 5 C 2.425988 2.810243 2.432658 1.397793 0.000000 6 C 1.399268 2.426050 2.796616 2.418215 1.398426 7 H 4.070217 2.685540 2.180095 3.432554 4.603136 8 H 1.089568 2.156160 3.404864 3.886307 3.411445 9 H 2.159194 1.088077 2.163433 3.423938 3.898241 10 C 3.784253 2.520309 1.479980 2.473050 3.761613 11 C 4.289705 3.780270 2.484914 1.503820 2.546424 12 H 3.412357 3.899428 3.422331 2.161705 1.089211 13 H 2.159196 3.410487 3.885212 3.404446 2.157967 14 H 4.886471 4.207632 2.854738 2.188681 3.316194 15 S 4.694455 3.686517 2.634487 3.003939 4.209547 16 O 6.034986 4.897161 3.842652 4.279517 5.569868 17 O 4.810436 4.139631 2.878134 2.380275 3.450857 18 H 4.864422 4.614807 3.440057 2.198130 2.709647 19 H 4.509384 3.296153 2.169424 2.839617 4.186489 6 7 8 9 10 6 C 0.000000 7 H 4.851399 0.000000 8 H 2.159453 4.763424 0.000000 9 H 3.411970 2.462986 2.484404 0.000000 10 C 4.267726 1.102481 4.665640 2.756311 0.000000 11 C 3.811184 3.876804 5.376960 4.645158 2.776448 12 H 2.160148 5.557373 4.309312 4.987393 4.631477 13 H 1.088818 5.920728 2.484400 4.308193 5.354502 14 H 4.533121 3.861782 5.965012 4.954378 2.801140 15 S 4.910102 2.450127 5.592532 4.038387 1.851283 16 O 6.320293 2.929023 6.902832 5.058264 2.640664 17 O 4.533347 3.683410 5.840939 4.844245 2.702426 18 H 4.089615 4.971196 5.933111 5.564881 3.874630 19 H 4.864434 1.748657 5.422893 3.539748 1.105536 11 12 13 14 15 11 C 0.000000 12 H 2.781728 0.000000 13 H 4.692504 2.485382 0.000000 14 H 1.105630 3.560082 5.446376 0.000000 15 S 2.722954 4.860891 5.910912 3.090314 0.000000 16 O 3.710109 6.170653 7.340968 3.735356 1.457111 17 O 1.436141 3.766196 5.431923 2.084997 1.702217 18 H 1.108010 2.492845 4.782705 1.802693 3.589088 19 H 2.794221 4.938086 5.942078 2.378840 2.474478 16 17 18 19 16 O 0.000000 17 O 2.639540 0.000000 18 H 4.532309 1.997389 0.000000 19 H 2.851843 2.970711 3.878264 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2205129 0.7339637 0.6050330 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0926288496 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo irc.chk" B after Tr= -0.000436 -0.000190 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.733867781159E-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=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=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.74D-06 Max=6.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.47D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.85D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.08D-07 Max=7.56D-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 -0.001426279 0.000139156 0.001539098 2 6 -0.000718264 -0.000213430 -0.000545913 3 6 -0.000073864 -0.000549240 -0.001611865 4 6 0.000561886 -0.000408646 -0.001792145 5 6 0.000192477 -0.000124453 -0.000454619 6 6 -0.000990795 0.000251358 0.001733567 7 1 -0.000059633 -0.000104121 -0.000161015 8 1 -0.000173181 0.000049769 0.000269127 9 1 -0.000073471 -0.000021908 -0.000071771 10 6 -0.000362018 -0.001218941 -0.001182888 11 6 0.000330447 -0.000188790 -0.001115757 12 1 0.000048437 -0.000007188 -0.000058644 13 1 -0.000106364 0.000045002 0.000312317 14 1 -0.000103412 0.000022316 -0.000066743 15 16 0.000361413 -0.001287378 0.000168553 16 8 0.000147514 0.003561155 0.002102448 17 8 0.002505205 0.000268637 0.001139014 18 1 0.000025723 -0.000033593 -0.000138622 19 1 -0.000085819 -0.000179706 -0.000064142 ------------------------------------------------------------------- Cartesian Forces: Max 0.003561155 RMS 0.000913217 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 = 0.000000042 at pt 25 Maximum DWI gradient std dev = 0.006346295 at pt 36 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 = 0.26877 NET REACTION COORDINATE UP TO THIS POINT = 6.18270 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.824356 -1.113569 -0.360558 2 6 0 -1.601518 -1.555569 0.149820 3 6 0 -0.617357 -0.620681 0.494849 4 6 0 -0.878851 0.760788 0.366516 5 6 0 -2.122106 1.194274 -0.102291 6 6 0 -3.085304 0.255351 -0.485086 7 1 0 0.921343 -2.117317 0.875933 8 1 0 -3.577183 -1.839525 -0.666165 9 1 0 -1.407471 -2.620689 0.258491 10 6 0 0.760460 -1.026834 0.851251 11 6 0 0.274232 1.699567 0.592312 12 1 0 -2.331255 2.259000 -0.197637 13 1 0 -4.039558 0.591472 -0.887574 14 1 0 0.657092 1.672319 1.629471 15 16 0 1.804495 -0.278618 -0.479420 16 8 0 3.183204 -0.487849 -0.056357 17 8 0 1.328235 1.348521 -0.316129 18 1 0 0.054470 2.749970 0.315805 19 1 0 1.074294 -0.673711 1.850975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396848 0.000000 3 C 2.417748 1.400583 0.000000 4 C 2.797650 2.436128 1.411845 0.000000 5 C 2.426107 2.810019 2.432058 1.397631 0.000000 6 C 1.399123 2.425729 2.796153 2.418498 1.398520 7 H 4.070219 2.684703 2.180079 3.432739 4.602840 8 H 1.089567 2.156320 3.405012 3.887037 3.411618 9 H 2.159212 1.088092 2.163371 3.424251 3.898052 10 C 3.785090 2.520020 1.479987 2.473439 3.761881 11 C 4.292196 3.782875 2.487565 1.503958 2.545630 12 H 3.412318 3.899254 3.421922 2.161570 1.089255 13 H 2.159080 3.410281 3.884826 3.404626 2.157930 14 H 4.882814 4.208319 2.858223 2.187479 3.309300 15 S 4.705054 3.691541 2.632788 2.999387 4.210681 16 O 6.047714 4.906740 3.842621 4.270622 5.565785 17 O 4.827823 4.151421 2.884575 2.383834 3.460400 18 H 4.865392 4.616006 3.441613 2.197840 2.707855 19 H 4.503756 3.291135 2.168772 2.841862 4.185879 6 7 8 9 10 6 C 0.000000 7 H 4.851304 0.000000 8 H 2.159454 4.763610 0.000000 9 H 3.411692 2.461299 2.484524 0.000000 10 C 4.268454 1.102564 4.666708 2.755296 0.000000 11 C 3.812221 3.881726 5.379808 4.648029 2.781498 12 H 2.160052 5.557347 4.309264 4.987263 4.632016 13 H 1.088841 5.920983 2.484463 4.308054 5.355614 14 H 4.526000 3.872853 5.960879 4.957007 2.811003 15 S 4.918871 2.449032 5.606583 4.043085 1.849465 16 O 6.326955 2.939447 6.921108 5.071729 2.642716 17 O 4.550043 3.687629 5.860826 4.854781 2.706927 18 H 4.089343 4.975510 5.934360 5.566375 3.879352 19 H 4.860308 1.748742 5.415843 3.533537 1.105729 11 12 13 14 15 11 C 0.000000 12 H 2.779487 0.000000 13 H 4.693263 2.484947 0.000000 14 H 1.105904 3.551442 5.437119 0.000000 15 S 2.720943 4.860385 5.922551 3.093560 0.000000 16 O 3.696983 6.162338 7.350113 3.726874 1.457257 17 O 1.435069 3.772914 5.450952 2.083421 1.703252 18 H 1.108196 2.489249 4.782081 1.802832 3.587104 19 H 2.802994 4.939166 5.937324 2.393110 2.473870 16 17 18 19 16 O 0.000000 17 O 2.623099 0.000000 18 H 4.517849 1.996467 0.000000 19 H 2.849555 2.974936 3.888236 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2295989 0.7325577 0.6034332 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0501159209 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo irc.chk" B after Tr= -0.000479 -0.000192 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.738640631175E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-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=5.00D-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=5.69D-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=1.03D-07 Max=7.29D-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=5.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001348166 0.000170220 0.001423921 2 6 -0.000758516 -0.000150648 -0.000419744 3 6 -0.000121699 -0.000496022 -0.001434941 4 6 0.000355478 -0.000380564 -0.001510620 5 6 0.000058780 -0.000104939 -0.000384069 6 6 -0.000947947 0.000275682 0.001513535 7 1 -0.000048436 -0.000083961 -0.000162660 8 1 -0.000154609 0.000052122 0.000247869 9 1 -0.000078926 -0.000016116 -0.000056812 10 6 -0.000297746 -0.001016017 -0.001192504 11 6 0.000189094 -0.000239426 -0.000952385 12 1 0.000036531 -0.000006742 -0.000051697 13 1 -0.000091318 0.000044411 0.000269605 14 1 -0.000089469 0.000007341 -0.000062048 15 16 0.001137264 -0.000768801 0.000197060 16 8 0.000369900 0.002811606 0.001951499 17 8 0.001849384 0.000095759 0.000809090 18 1 0.000017308 -0.000033940 -0.000114355 19 1 -0.000076906 -0.000159963 -0.000070742 ------------------------------------------------------------------- Cartesian Forces: Max 0.002811606 RMS 0.000779486 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 = 0.000000032 at pt 24 Maximum DWI gradient std dev = 0.007302352 at pt 36 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 = 0.26873 NET REACTION COORDINATE UP TO THIS POINT = 6.45143 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.834543 -1.112118 -0.350084 2 6 0 -1.607127 -1.556745 0.147097 3 6 0 -0.618207 -0.624117 0.484394 4 6 0 -0.876556 0.757949 0.355877 5 6 0 -2.121867 1.193893 -0.104823 6 6 0 -3.092576 0.257274 -0.474227 7 1 0 0.917258 -2.125003 0.860945 8 1 0 -3.593093 -1.836374 -0.645399 9 1 0 -1.414537 -2.622322 0.253998 10 6 0 0.758310 -1.034039 0.841937 11 6 0 0.275114 1.697625 0.585548 12 1 0 -2.328311 2.259037 -0.201822 13 1 0 -4.050495 0.595757 -0.865900 14 1 0 0.649966 1.672606 1.625935 15 16 0 1.808368 -0.280197 -0.478913 16 8 0 3.186225 -0.473584 -0.045178 17 8 0 1.337456 1.348741 -0.312497 18 1 0 0.055443 2.747442 0.306114 19 1 0 1.068058 -0.687429 1.845433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396937 0.000000 3 C 2.417983 1.400546 0.000000 4 C 2.798079 2.436213 1.411867 0.000000 5 C 2.426056 2.809704 2.431735 1.397531 0.000000 6 C 1.399009 2.425545 2.796124 2.418779 1.398567 7 H 4.070447 2.684216 2.179931 3.432823 4.602615 8 H 1.089567 2.156456 3.405282 3.887498 3.411634 9 H 2.159177 1.088104 2.163341 3.424330 3.897764 10 C 3.786238 2.520181 1.480091 2.473916 3.762374 11 C 4.294185 3.784970 2.489727 1.504022 2.544774 12 H 3.412175 3.898981 3.421685 2.161455 1.089293 13 H 2.159038 3.410202 3.884842 3.404840 2.157918 14 H 4.878641 4.208342 2.861173 2.186301 3.302688 15 S 4.718613 3.699604 2.633345 2.997238 4.214218 16 O 6.062206 4.917970 3.844062 4.264236 5.564161 17 O 4.843843 4.162168 2.889952 2.386966 3.469009 18 H 4.866089 4.616866 3.442819 2.197540 2.706116 19 H 4.497883 3.285829 2.167931 2.844190 4.185510 6 7 8 9 10 6 C 0.000000 7 H 4.851463 0.000000 8 H 2.159440 4.763995 0.000000 9 H 3.411480 2.460280 2.484499 0.000000 10 C 4.269554 1.102646 4.668042 2.754919 0.000000 11 C 3.813013 3.885959 5.382138 4.650461 2.785893 12 H 2.159945 5.557247 4.309156 4.987025 4.632603 13 H 1.088847 5.921411 2.484572 4.307955 5.357009 14 H 4.518901 3.883102 5.956127 4.958909 2.819985 15 S 4.930329 2.447980 5.623627 4.050904 1.848119 16 O 6.335738 2.948975 6.940938 5.086609 2.644968 17 O 4.565374 3.690586 5.879294 4.864537 2.710307 18 H 4.088996 4.979084 5.935365 5.567578 3.883391 19 H 4.856353 1.748879 5.408387 3.527004 1.105933 11 12 13 14 15 11 C 0.000000 12 H 2.777221 0.000000 13 H 4.693795 2.484637 0.000000 14 H 1.106140 3.543265 5.428000 0.000000 15 S 2.719508 4.861749 5.936610 3.096081 0.000000 16 O 3.685992 6.156449 7.361196 3.719054 1.457400 17 O 1.434146 3.778721 5.468387 2.082078 1.703787 18 H 1.108357 2.485723 4.781432 1.802958 3.585472 19 H 2.811504 4.940469 5.932747 2.406812 2.473152 16 17 18 19 16 O 0.000000 17 O 2.609650 0.000000 18 H 4.505576 1.995645 0.000000 19 H 2.847239 2.979131 3.897849 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2394138 0.7306443 0.6015193 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9881968670 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo irc.chk" B after Tr= -0.000511 -0.000197 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742778395118E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-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=5.34D-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=8.98D-08 Max=6.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.43D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.78D-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 -0.001239790 0.000180662 0.001311010 2 6 -0.000749365 -0.000099722 -0.000320570 3 6 -0.000143580 -0.000435835 -0.001292810 4 6 0.000204093 -0.000339832 -0.001274025 5 6 -0.000044546 -0.000086061 -0.000295426 6 6 -0.000885180 0.000277297 0.001328216 7 1 -0.000039915 -0.000067114 -0.000166068 8 1 -0.000134840 0.000052313 0.000227348 9 1 -0.000078531 -0.000011222 -0.000043923 10 6 -0.000240536 -0.000860384 -0.001201462 11 6 0.000087354 -0.000255993 -0.000817584 12 1 0.000024647 -0.000005908 -0.000040305 13 1 -0.000078781 0.000041848 0.000232349 14 1 -0.000074899 -0.000003135 -0.000056403 15 16 0.001637738 -0.000374394 0.000203868 16 8 0.000490733 0.002168615 0.001873871 17 8 0.001323101 -0.000002196 0.000503058 18 1 0.000010511 -0.000031376 -0.000093763 19 1 -0.000068215 -0.000147562 -0.000077379 ------------------------------------------------------------------- Cartesian Forces: Max 0.002168615 RMS 0.000686741 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 = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.008085481 at pt 36 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 = 0.26874 NET REACTION COORDINATE UP TO THIS POINT = 6.72017 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.845048 -1.110443 -0.339244 2 6 0 -1.613228 -1.557712 0.144746 3 6 0 -0.619259 -0.627454 0.473736 4 6 0 -0.875043 0.755124 0.345748 5 6 0 -2.122366 1.193614 -0.106894 6 6 0 -3.100203 0.259403 -0.463402 7 1 0 0.913412 -2.132411 0.843743 8 1 0 -3.609184 -1.833012 -0.624100 9 1 0 -1.422253 -2.623747 0.250056 10 6 0 0.756319 -1.040987 0.831379 11 6 0 0.275436 1.695400 0.578931 12 1 0 -2.326142 2.259174 -0.205294 13 1 0 -4.061450 0.600202 -0.844765 14 1 0 0.643308 1.672018 1.622052 15 16 0 1.814022 -0.280881 -0.478363 16 8 0 3.190065 -0.461230 -0.032896 17 8 0 1.344843 1.348504 -0.310235 18 1 0 0.055968 2.744783 0.297180 19 1 0 1.061963 -0.701751 1.838879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397024 0.000000 3 C 2.418337 1.400568 0.000000 4 C 2.798298 2.436089 1.411852 0.000000 5 C 2.425889 2.809331 2.431615 1.397488 0.000000 6 C 1.398927 2.425457 2.796396 2.419049 1.398576 7 H 4.070614 2.683801 2.179651 3.432845 4.602402 8 H 1.089565 2.156560 3.405623 3.887747 3.411539 9 H 2.159099 1.088115 2.163336 3.424232 3.897412 10 C 3.787484 2.520561 1.480248 2.474509 3.763061 11 C 4.295722 3.786596 2.491425 1.504027 2.543934 12 H 3.411968 3.898640 3.421572 2.161366 1.089323 13 H 2.159049 3.410207 3.885134 3.405072 2.157925 14 H 4.874156 4.207796 2.863612 2.185186 3.296525 15 S 4.734392 3.710069 2.635804 2.997255 4.219867 16 O 6.077657 4.930056 3.846459 4.260046 5.564702 17 O 4.858236 4.171725 2.894256 2.389626 3.476619 18 H 4.866591 4.617458 3.443703 2.197245 2.704541 19 H 4.491769 3.280154 2.166943 2.846738 4.185499 6 7 8 9 10 6 C 0.000000 7 H 4.851650 0.000000 8 H 2.159418 4.764250 0.000000 9 H 3.411319 2.459513 2.484366 0.000000 10 C 4.270859 1.102741 4.669405 2.754858 0.000000 11 C 3.813593 3.889637 5.383981 4.652456 2.789766 12 H 2.159832 5.557087 4.309012 4.986711 4.633285 13 H 1.088843 5.921781 2.484707 4.307882 5.358532 14 H 4.512037 3.892609 5.950976 4.960092 2.828132 15 S 4.943859 2.446882 5.642828 4.061169 1.847139 16 O 6.346032 2.957108 6.961400 5.101962 2.646924 17 O 4.579087 3.692502 5.896010 4.873349 2.712806 18 H 4.088645 4.982065 5.936186 5.568526 3.886891 19 H 4.852623 1.749043 5.400522 3.519909 1.106144 11 12 13 14 15 11 C 0.000000 12 H 2.775079 0.000000 13 H 4.694141 2.484433 0.000000 14 H 1.106336 3.535757 5.419292 0.000000 15 S 2.718603 4.864916 5.952456 3.097762 0.000000 16 O 3.677016 6.152956 7.373618 3.711546 1.457553 17 O 1.433382 3.783711 5.483948 2.080997 1.703905 18 H 1.108492 2.482488 4.780837 1.803075 3.584253 19 H 2.820005 4.942164 5.928440 2.420138 2.472314 16 17 18 19 16 O 0.000000 17 O 2.599403 0.000000 18 H 4.495557 1.994931 0.000000 19 H 2.844329 2.983666 3.907360 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2495797 0.7283757 0.5993889 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9118056777 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo irc.chk" B after Tr= -0.000524 -0.000203 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.746440484632E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-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=5.14D-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=8.53D-08 Max=6.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.91D-08 Max=1.95D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.57D-09 Max=5.96D-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 -0.001117076 0.000177116 0.001197230 2 6 -0.000707389 -0.000061816 -0.000251632 3 6 -0.000150290 -0.000376391 -0.001169689 4 6 0.000100704 -0.000295276 -0.001076081 5 6 -0.000115334 -0.000069216 -0.000202306 6 6 -0.000813728 0.000264279 0.001181425 7 1 -0.000033653 -0.000052717 -0.000168295 8 1 -0.000115943 0.000050401 0.000206400 9 1 -0.000074031 -0.000007456 -0.000034857 10 6 -0.000193520 -0.000741131 -0.001198628 11 6 0.000024561 -0.000252540 -0.000712906 12 1 0.000014559 -0.000004734 -0.000027759 13 1 -0.000068787 0.000038253 0.000202181 14 1 -0.000060236 -0.000009914 -0.000050795 15 16 0.001912450 -0.000094022 0.000187905 16 8 0.000524200 0.001656726 0.001844405 17 8 0.000927536 -0.000055053 0.000233971 18 1 0.000005737 -0.000027585 -0.000077345 19 1 -0.000059761 -0.000138924 -0.000083225 ------------------------------------------------------------------- Cartesian Forces: Max 0.001912450 RMS 0.000622393 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 = 0.000000019 at pt 24 Maximum DWI gradient std dev = 0.008678888 at pt 36 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 = 0.26882 NET REACTION COORDINATE UP TO THIS POINT = 6.98899 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.855500 -1.108651 -0.328327 2 6 0 -1.619501 -1.558487 0.142659 3 6 0 -0.620426 -0.630597 0.463041 4 6 0 -0.874156 0.752422 0.336266 5 6 0 -2.123492 1.193433 -0.108323 6 6 0 -3.107943 0.261628 -0.452643 7 1 0 0.909794 -2.139522 0.824599 8 1 0 -3.624939 -1.829578 -0.602859 9 1 0 -1.430154 -2.624968 0.246489 10 6 0 0.754499 -1.047669 0.819780 11 6 0 0.275390 1.693035 0.572457 12 1 0 -2.324793 2.259394 -0.207727 13 1 0 -4.072218 0.604642 -0.824220 14 1 0 0.637446 1.670726 1.617803 15 16 0 1.820993 -0.280808 -0.477846 16 8 0 3.194278 -0.450751 -0.019411 17 8 0 1.350538 1.347957 -0.309479 18 1 0 0.056165 2.742130 0.289012 19 1 0 1.056199 -0.716630 1.831426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397095 0.000000 3 C 2.418752 1.400634 0.000000 4 C 2.798392 2.435841 1.411805 0.000000 5 C 2.425661 2.808926 2.431615 1.397494 0.000000 6 C 1.398873 2.425420 2.796835 2.419310 1.398557 7 H 4.070549 2.683277 2.179254 3.432825 4.602147 8 H 1.089559 2.156633 3.405995 3.887864 3.411379 9 H 2.158991 1.088124 2.163347 3.424026 3.897024 10 C 3.788662 2.520973 1.480415 2.475204 3.763874 11 C 4.296898 3.787840 2.492734 1.503993 2.543167 12 H 3.411733 3.898259 3.421527 2.161305 1.089347 13 H 2.159094 3.410250 3.885579 3.405314 2.157942 14 H 4.869603 4.206861 2.865624 2.184162 3.290911 15 S 4.751554 3.722162 2.639724 2.999029 4.227162 16 O 6.093282 4.942248 3.849295 4.257498 5.566860 17 O 4.870938 4.180069 2.897613 2.391843 3.483278 18 H 4.866973 4.617855 3.444321 2.196968 2.703192 19 H 4.485488 3.274145 2.165859 2.849542 4.185857 6 7 8 9 10 6 C 0.000000 7 H 4.851709 0.000000 8 H 2.159396 4.764189 0.000000 9 H 3.411187 2.458704 2.484173 0.000000 10 C 4.272210 1.102851 4.670627 2.754858 0.000000 11 C 3.814014 3.892882 5.385419 4.654061 2.793237 12 H 2.159717 5.556861 4.308852 4.986350 4.634056 13 H 1.088831 5.921949 2.484852 4.307818 5.360043 14 H 4.505579 3.901453 5.945704 4.960691 2.835528 15 S 4.958758 2.445703 5.663258 4.073046 1.846434 16 O 6.357135 2.963641 6.981640 5.116962 2.648221 17 O 4.591150 3.693629 5.910852 4.881135 2.714684 18 H 4.088340 4.984582 5.936875 5.569264 3.889983 19 H 4.849127 1.749215 5.392350 3.512225 1.106362 11 12 13 14 15 11 C 0.000000 12 H 2.773158 0.000000 13 H 4.694358 2.484303 0.000000 14 H 1.106494 3.529015 5.411186 0.000000 15 S 2.718102 4.869613 5.969416 3.098551 0.000000 16 O 3.669609 6.151463 7.386713 3.703853 1.457723 17 O 1.432771 3.788024 5.497613 2.080168 1.703687 18 H 1.108604 2.479667 4.780344 1.803186 3.583413 19 H 2.828630 4.944286 5.924430 2.433200 2.471353 16 17 18 19 16 O 0.000000 17 O 2.592078 0.000000 18 H 4.487468 1.994320 0.000000 19 H 2.840365 2.988750 3.916903 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2597773 0.7259128 0.5971500 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8270938161 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo irc.chk" B after Tr= -0.000518 -0.000208 -0.000055 Rot= 1.000000 -0.000070 -0.000117 0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.749744675700E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-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=5.84D-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=1.92D-08 Max=1.93D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.46D-09 Max=5.43D-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 -0.000992405 0.000166821 0.001084180 2 6 -0.000647749 -0.000035464 -0.000210145 3 6 -0.000147371 -0.000322548 -0.001060343 4 6 0.000034908 -0.000253008 -0.000911623 5 6 -0.000157790 -0.000054331 -0.000112906 6 6 -0.000740466 0.000245270 0.001068546 7 1 -0.000029110 -0.000040530 -0.000167888 8 1 -0.000099192 0.000046960 0.000185291 9 1 -0.000067349 -0.000004776 -0.000029662 10 6 -0.000156263 -0.000649369 -0.001179495 11 6 -0.000007416 -0.000238777 -0.000634710 12 1 0.000006873 -0.000003388 -0.000015627 13 1 -0.000060566 0.000034420 0.000178856 14 1 -0.000046319 -0.000013849 -0.000046058 15 16 0.002024241 0.000087906 0.000161447 16 8 0.000494666 0.001275471 0.001835418 17 8 0.000640465 -0.000085261 0.000007010 18 1 0.000002785 -0.000023702 -0.000064816 19 1 -0.000051942 -0.000131845 -0.000087475 ------------------------------------------------------------------- Cartesian Forces: Max 0.002024241 RMS 0.000574812 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 23 Maximum DWI gradient std dev = 0.009166288 at pt 36 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 = 0.26892 NET REACTION COORDINATE UP TO THIS POINT = 7.25791 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.865635 -1.106811 -0.317575 2 6 0 -1.625699 -1.559102 0.140687 3 6 0 -0.621638 -0.633510 0.452441 4 6 0 -0.873720 0.749900 0.327487 5 6 0 -2.125096 1.193347 -0.109001 6 6 0 -3.115612 0.263886 -0.441924 7 1 0 0.906376 -2.146336 0.803931 8 1 0 -3.640013 -1.826154 -0.582157 9 1 0 -1.437893 -2.626008 0.243031 10 6 0 0.752839 -1.054103 0.807395 11 6 0 0.275165 1.690627 0.566084 12 1 0 -2.324185 2.259692 -0.208941 13 1 0 -4.082672 0.609001 -0.804158 14 1 0 0.632595 1.668922 1.613167 15 16 0 1.828833 -0.280172 -0.477402 16 8 0 3.198487 -0.441852 -0.004733 17 8 0 1.354779 1.347176 -0.310242 18 1 0 0.056171 2.739558 0.281501 19 1 0 1.050861 -0.731949 1.823234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397145 0.000000 3 C 2.419186 1.400732 0.000000 4 C 2.798429 2.435541 1.411730 0.000000 5 C 2.425413 2.808509 2.431669 1.397537 0.000000 6 C 1.398842 2.425399 2.797341 2.419563 1.398520 7 H 4.070191 2.682562 2.178764 3.432772 4.601821 8 H 1.089551 2.156683 3.406373 3.887915 3.411193 9 H 2.158862 1.088133 2.163370 3.423767 3.896620 10 C 3.789682 2.521302 1.480567 2.475971 3.764748 11 C 4.297805 3.788797 2.493749 1.503939 2.542495 12 H 3.411496 3.897860 3.421507 2.161267 1.089365 13 H 2.159156 3.410297 3.886082 3.405561 2.157964 14 H 4.865189 4.205738 2.867330 2.183245 3.285863 15 S 4.769371 3.735168 2.644667 3.002114 4.235627 16 O 6.108487 4.954004 3.852155 4.255997 5.570034 17 O 4.882007 4.187247 2.900177 2.393668 3.489082 18 H 4.867278 4.618116 3.444740 2.196714 2.702071 19 H 4.479121 3.267893 2.164721 2.852569 4.186527 6 7 8 9 10 6 C 0.000000 7 H 4.851568 0.000000 8 H 2.159382 4.763760 0.000000 9 H 3.411069 2.457701 2.483955 0.000000 10 C 4.273501 1.102977 4.671623 2.754759 0.000000 11 C 3.814321 3.895803 5.386541 4.655348 2.796416 12 H 2.159602 5.556574 4.308693 4.985966 4.634895 13 H 1.088817 5.921861 2.484998 4.307754 5.361454 14 H 4.499620 3.909732 5.940554 4.960909 2.842286 15 S 4.974414 2.444444 5.684128 4.085764 1.845924 16 O 6.368441 2.968665 7.001056 5.131076 2.648697 17 O 4.601658 3.694194 5.923842 4.887874 2.716171 18 H 4.088093 4.986756 5.937458 5.569830 3.892785 19 H 4.845836 1.749384 5.384003 3.504055 1.106584 11 12 13 14 15 11 C 0.000000 12 H 2.771484 0.000000 13 H 4.694489 2.484218 0.000000 14 H 1.106621 3.523015 5.403761 0.000000 15 S 2.717866 4.875504 5.986926 3.098456 0.000000 16 O 3.663209 6.151418 7.399908 3.695506 1.457912 17 O 1.432296 3.791798 5.509513 2.079561 1.703212 18 H 1.108694 2.477277 4.779953 1.803291 3.582880 19 H 2.837429 4.946776 5.920684 2.446069 2.470277 16 17 18 19 16 O 0.000000 17 O 2.587124 0.000000 18 H 4.480786 1.993808 0.000000 19 H 2.835121 2.994469 3.926539 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2697967 0.7233891 0.5948945 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7397580663 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo irc.chk" B after Tr= -0.000498 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.752769910478E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-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=7.90D-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=5.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000873767 0.000154980 0.000974624 2 6 -0.000581900 -0.000017755 -0.000190219 3 6 -0.000138517 -0.000276296 -0.000962982 4 6 -0.000004492 -0.000215885 -0.000775004 5 6 -0.000178861 -0.000040948 -0.000031351 6 6 -0.000669435 0.000226094 0.000981534 7 1 -0.000025803 -0.000030484 -0.000164672 8 1 -0.000084909 0.000042779 0.000164746 9 1 -0.000059982 -0.000002954 -0.000027596 10 6 -0.000127148 -0.000577982 -0.001144567 11 6 -0.000018563 -0.000220921 -0.000576945 12 1 0.000001463 -0.000002056 -0.000004544 13 1 -0.000053412 0.000030848 0.000161100 14 1 -0.000033749 -0.000015758 -0.000042521 15 16 0.002031306 0.000191627 0.000136724 16 8 0.000428347 0.001006936 0.001826280 17 8 0.000433296 -0.000106654 -0.000179321 18 1 0.000001236 -0.000020294 -0.000055502 19 1 -0.000045109 -0.000125276 -0.000089786 ------------------------------------------------------------------- Cartesian Forces: Max 0.002031306 RMS 0.000536384 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.009644312 at pt 36 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 = 0.26900 NET REACTION COORDINATE UP TO THIS POINT = 7.52691 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.875298 -1.104952 -0.307163 2 6 0 -1.631666 -1.559588 0.138678 3 6 0 -0.622846 -0.636198 0.442015 4 6 0 -0.873583 0.747571 0.319417 5 6 0 -2.127034 1.193358 -0.108880 6 6 0 -3.123092 0.266155 -0.431199 7 1 0 0.903120 -2.152875 0.782176 8 1 0 -3.654226 -1.822769 -0.562322 9 1 0 -1.445259 -2.626901 0.239410 10 6 0 0.751319 -1.060326 0.794477 11 6 0 0.274911 1.688232 0.559754 12 1 0 -2.324191 2.260072 -0.208853 13 1 0 -4.092750 0.613269 -0.784423 14 1 0 0.628864 1.666775 1.608127 15 16 0 1.837190 -0.279172 -0.477032 16 8 0 3.202430 -0.434128 0.011043 17 8 0 1.357806 1.346179 -0.312470 18 1 0 0.056104 2.737093 0.274490 19 1 0 1.045965 -0.747583 1.814480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397172 0.000000 3 C 2.419615 1.400849 0.000000 4 C 2.798448 2.435229 1.411636 0.000000 5 C 2.425169 2.808094 2.431737 1.397607 0.000000 6 C 1.398829 2.425377 2.797851 2.419809 1.398473 7 H 4.069551 2.681644 2.178208 3.432696 4.601422 8 H 1.089540 2.156714 3.406745 3.887942 3.411004 9 H 2.158722 1.088141 2.163402 3.423489 3.896216 10 C 3.790508 2.521498 1.480690 2.476788 3.765642 11 C 4.298516 3.789548 2.494555 1.503875 2.541911 12 H 3.411271 3.897458 3.421489 2.161249 1.089378 13 H 2.159224 3.410331 3.886586 3.405809 2.157985 14 H 4.861066 4.204604 2.868847 2.182443 3.281343 15 S 4.787308 3.748536 2.650263 3.006130 4.244874 16 O 6.122911 4.965021 3.854777 4.255042 5.573714 17 O 4.891549 4.193323 2.902077 2.395142 3.494126 18 H 4.867520 4.618277 3.445016 2.196482 2.701145 19 H 4.472738 3.261498 2.163561 2.855759 4.187421 6 7 8 9 10 6 C 0.000000 7 H 4.851223 0.000000 8 H 2.159376 4.762987 0.000000 9 H 3.410955 2.456456 2.483735 0.000000 10 C 4.274680 1.103113 4.672371 2.754489 0.000000 11 C 3.814539 3.898489 5.387420 4.656390 2.799398 12 H 2.159487 5.556237 4.308541 4.985576 4.635782 13 H 1.088803 5.921528 2.485139 4.307684 5.362727 14 H 4.494192 3.917542 5.935709 4.960950 2.848526 15 S 4.990379 2.443124 5.704877 4.098730 1.845550 16 O 6.379514 2.972468 7.019317 5.144066 2.648365 17 O 4.610748 3.694369 5.935076 4.893578 2.717429 18 H 4.087887 4.988684 5.937942 5.570256 3.895395 19 H 4.842703 1.749543 5.375594 3.495551 1.106810 11 12 13 14 15 11 C 0.000000 12 H 2.770034 0.000000 13 H 4.694551 2.484158 0.000000 14 H 1.106720 3.517663 5.397018 0.000000 15 S 2.717778 4.882292 6.004592 3.097524 0.000000 16 O 3.657303 6.152285 7.412790 3.686152 1.458118 17 O 1.431934 3.795134 5.519824 2.079141 1.702544 18 H 1.108766 2.475273 4.779635 1.803392 3.582584 19 H 2.846411 4.949527 5.917145 2.458797 2.469104 16 17 18 19 16 O 0.000000 17 O 2.583949 0.000000 18 H 4.474977 1.993387 0.000000 19 H 2.828601 3.000833 3.936288 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2795265 0.7208965 0.5926878 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6540882708 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo irc.chk" B after Tr= -0.000470 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.755567459639E-01 A.U. after 12 cycles NFock= 11 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=9.26D-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=5.27D-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=9.15D-08 Max=8.70D-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 -0.000765284 0.000144293 0.000870765 2 6 -0.000517130 -0.000005864 -0.000185327 3 6 -0.000126536 -0.000237581 -0.000876340 4 6 -0.000026789 -0.000184549 -0.000660694 5 6 -0.000185378 -0.000028766 0.000040750 6 6 -0.000602898 0.000209462 0.000912622 7 1 -0.000023352 -0.000022402 -0.000159150 8 1 -0.000072913 0.000038489 0.000145365 9 1 -0.000052847 -0.000001696 -0.000027704 10 6 -0.000104430 -0.000521441 -0.001097116 11 6 -0.000017302 -0.000202620 -0.000533571 12 1 -0.000002088 -0.000000856 0.000005285 13 1 -0.000046936 0.000027745 0.000147427 14 1 -0.000022763 -0.000016342 -0.000040105 15 16 0.001977395 0.000238103 0.000120372 16 8 0.000346333 0.000826576 0.001806178 17 8 0.000281651 -0.000126186 -0.000329825 18 1 0.000000662 -0.000017520 -0.000048642 19 1 -0.000039397 -0.000118846 -0.000090291 ------------------------------------------------------------------- Cartesian Forces: Max 0.001977395 RMS 0.000503150 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 = 0.000000012 at pt 23 Maximum DWI gradient std dev = 0.010174223 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26905 NET REACTION COORDINATE UP TO THIS POINT = 7.79596 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.884420 -1.103081 -0.297203 2 6 0 -1.637320 -1.559967 0.136510 3 6 0 -0.624017 -0.638683 0.431804 4 6 0 -0.873632 0.745426 0.312033 5 6 0 -2.129189 1.193469 -0.107948 6 6 0 -3.130314 0.268441 -0.420429 7 1 0 0.899983 -2.159167 0.759715 8 1 0 -3.667513 -1.819422 -0.543560 9 1 0 -1.452152 -2.627675 0.235404 10 6 0 0.749917 -1.066377 0.781241 11 6 0 0.274728 1.685876 0.553416 12 1 0 -2.324677 2.260546 -0.207441 13 1 0 -4.102424 0.617472 -0.764871 14 1 0 0.626284 1.664422 1.602676 15 16 0 1.845817 -0.277982 -0.476712 16 8 0 3.205958 -0.427180 0.027772 17 8 0 1.359815 1.344949 -0.316075 18 1 0 0.056051 2.734735 0.267827 19 1 0 1.041471 -0.763423 1.805327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397180 0.000000 3 C 2.420029 1.400981 0.000000 4 C 2.798467 2.434926 1.411528 0.000000 5 C 2.424941 2.807688 2.431802 1.397695 0.000000 6 C 1.398829 2.425344 2.798339 2.420048 1.398418 7 H 4.068673 2.680546 2.177607 3.432607 4.600967 8 H 1.089527 2.156733 3.407103 3.887963 3.410823 9 H 2.158575 1.088149 2.163440 3.423211 3.895820 10 C 3.791147 2.521549 1.480785 2.477640 3.766539 11 C 4.299076 3.790150 2.495216 1.503809 2.541395 12 H 3.411064 3.897061 3.421463 2.161244 1.089388 13 H 2.159294 3.410347 3.887065 3.406053 2.158003 14 H 4.857331 4.203597 2.870276 2.181756 3.277296 15 S 4.805014 3.761884 2.656235 3.010794 4.254625 16 O 6.136380 4.975175 3.857030 4.254275 5.577519 17 O 4.899668 4.198356 2.903396 2.396295 3.498487 18 H 4.867696 4.618357 3.445189 2.196273 2.700367 19 H 4.466388 3.255050 2.162400 2.859051 4.188453 6 7 8 9 10 6 C 0.000000 7 H 4.850703 0.000000 8 H 2.159379 4.761929 0.000000 9 H 3.410841 2.454983 2.483522 0.000000 10 C 4.275739 1.103256 4.672886 2.754033 0.000000 11 C 3.814683 3.901007 5.388110 4.657249 2.802250 12 H 2.159374 5.555870 4.308401 4.985190 4.636706 13 H 1.088788 5.920993 2.485272 4.307606 5.363863 14 H 4.489293 3.924962 5.931289 4.960991 2.854348 15 S 5.006359 2.441765 5.725148 4.111541 1.845267 16 O 6.390079 2.975406 7.036289 5.155897 2.647343 17 O 4.618552 3.694267 5.944663 4.898269 2.718561 18 H 4.087692 4.990437 5.938318 5.570563 3.897884 19 H 4.839683 1.749693 5.367209 3.486869 1.107039 11 12 13 14 15 11 C 0.000000 12 H 2.768765 0.000000 13 H 4.694553 2.484110 0.000000 14 H 1.106796 3.512842 5.390924 0.000000 15 S 2.717760 4.889750 6.022163 3.095811 0.000000 16 O 3.651494 6.153626 7.425094 3.675573 1.458337 17 O 1.431663 3.798105 5.528716 2.078879 1.701736 18 H 1.108823 2.473580 4.779349 1.803485 3.582466 19 H 2.855563 4.952431 5.913751 2.471412 2.467859 16 17 18 19 16 O 0.000000 17 O 2.582037 0.000000 18 H 4.469592 1.993050 0.000000 19 H 2.820951 3.007811 3.946146 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2889203 0.7184901 0.5905704 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5728674450 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo irc.chk" B after Tr= -0.000438 -0.000209 -0.000107 Rot= 1.000000 -0.000123 -0.000121 0.000050 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758171788916E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-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=6.70D-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=9.55D-08 Max=9.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-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 -0.000668482 0.000135654 0.000774014 2 6 -0.000457319 0.000002327 -0.000189724 3 6 -0.000113371 -0.000205405 -0.000799148 4 6 -0.000038540 -0.000158608 -0.000564123 5 6 -0.000182703 -0.000017660 0.000103135 6 6 -0.000541863 0.000195963 0.000855831 7 1 -0.000021476 -0.000015994 -0.000152036 8 1 -0.000062876 0.000034455 0.000127484 9 1 -0.000046393 -0.000000764 -0.000029127 10 6 -0.000086565 -0.000475646 -0.001041285 11 6 -0.000009422 -0.000185717 -0.000499819 12 1 -0.000004233 0.000000142 0.000013832 13 1 -0.000040997 0.000025123 0.000136578 14 1 -0.000013370 -0.000016127 -0.000038557 15 16 0.001891363 0.000245950 0.000113782 16 8 0.000262145 0.000710539 0.001771956 17 8 0.000168140 -0.000146404 -0.000449897 18 1 0.000000717 -0.000015349 -0.000043549 19 1 -0.000034754 -0.000112479 -0.000089347 ------------------------------------------------------------------- Cartesian Forces: Max 0.001891363 RMS 0.000473338 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 = 0.000000011 at pt 15 Maximum DWI gradient std dev = 0.010772382 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26908 NET REACTION COORDINATE UP TO THIS POINT = 8.06504 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.892978 -1.101192 -0.287767 2 6 0 -1.642626 -1.560255 0.134091 3 6 0 -0.625129 -0.640991 0.421831 4 6 0 -0.873789 0.743447 0.305305 5 6 0 -2.131472 1.193685 -0.106216 6 6 0 -3.137243 0.270759 -0.409590 7 1 0 0.896930 -2.165242 0.736860 8 1 0 -3.679873 -1.816097 -0.525988 9 1 0 -1.458542 -2.628354 0.230851 10 6 0 0.748615 -1.072294 0.767861 11 6 0 0.274683 1.683565 0.547037 12 1 0 -2.325523 2.261123 -0.204718 13 1 0 -4.111686 0.621646 -0.745401 14 1 0 0.624841 1.661957 1.596820 15 16 0 1.854550 -0.276738 -0.476405 16 8 0 3.208996 -0.420665 0.045293 17 8 0 1.360958 1.343455 -0.320962 18 1 0 0.056075 2.732469 0.261390 19 1 0 1.037322 -0.779380 1.795916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397171 0.000000 3 C 2.420425 1.401121 0.000000 4 C 2.798491 2.434639 1.411411 0.000000 5 C 2.424729 2.807295 2.431859 1.397795 0.000000 6 C 1.398840 2.425300 2.798797 2.420276 1.398357 7 H 4.067612 2.679306 2.176981 3.432514 4.600476 8 H 1.089514 2.156742 3.407447 3.887984 3.410651 9 H 2.158425 1.088156 2.163483 3.422940 3.895437 10 C 3.791621 2.521468 1.480855 2.478521 3.767435 11 C 4.299517 3.790642 2.495777 1.503743 2.540926 12 H 3.410874 3.896675 3.421428 2.161249 1.089396 13 H 2.159362 3.410346 3.887514 3.406288 2.158016 14 H 4.854041 4.202813 2.871689 2.181184 3.273663 15 S 4.822275 3.774965 2.662390 3.015904 4.264687 16 O 6.148833 4.984455 3.858866 4.253457 5.581190 17 O 4.906463 4.202395 2.904189 2.397147 3.502230 18 H 4.867797 4.618362 3.445289 2.196083 2.699695 19 H 4.460107 3.248622 2.161250 2.862388 4.189552 6 7 8 9 10 6 C 0.000000 7 H 4.850051 0.000000 8 H 2.159389 4.760652 0.000000 9 H 3.410726 2.453317 2.483320 0.000000 10 C 4.276689 1.103401 4.673199 2.753406 0.000000 11 C 3.814761 3.903401 5.388648 4.657970 2.805019 12 H 2.159262 5.555490 4.308271 4.984813 4.637661 13 H 1.088775 5.920310 2.485396 4.307521 5.364878 14 H 4.484907 3.932050 5.927371 4.961162 2.859829 15 S 5.022172 2.440389 5.744730 4.123942 1.845047 16 O 6.399979 2.977830 7.051958 5.166647 2.645790 17 O 4.625186 3.693950 5.952712 4.901974 2.719622 18 H 4.087482 4.992061 5.938579 5.570765 3.900300 19 H 4.836738 1.749835 5.358913 3.478142 1.107270 11 12 13 14 15 11 C 0.000000 12 H 2.767631 0.000000 13 H 4.694497 2.484070 0.000000 14 H 1.106852 3.508445 5.385437 0.000000 15 S 2.717756 4.897710 6.039489 3.093378 0.000000 16 O 3.645507 6.155111 7.436666 3.663661 1.458564 17 O 1.431465 3.800759 5.536334 2.078750 1.700829 18 H 1.108865 2.472131 4.779062 1.803569 3.582482 19 H 2.864858 4.955393 5.910452 2.483930 2.466567 16 17 18 19 16 O 0.000000 17 O 2.580989 0.000000 18 H 4.464287 1.992790 0.000000 19 H 2.812388 3.015351 3.956096 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2979663 0.7161991 0.5885654 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4976952083 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760607843062E-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=1.26D-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=2.77D-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=4.78D-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=9.76D-08 Max=9.23D-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 -0.000583427 0.000129124 0.000685087 2 6 -0.000403905 0.000008164 -0.000198878 3 6 -0.000100302 -0.000178689 -0.000730225 4 6 -0.000043936 -0.000137186 -0.000481866 5 6 -0.000174408 -0.000007673 0.000156137 6 6 -0.000486609 0.000185016 0.000807048 7 1 -0.000019986 -0.000010954 -0.000144010 8 1 -0.000054491 0.000030824 0.000111244 9 1 -0.000040787 0.000000019 -0.000031175 10 6 -0.000072293 -0.000437669 -0.000981022 11 6 0.000001475 -0.000170889 -0.000472380 12 1 -0.000005362 0.000000915 0.000021151 13 1 -0.000035543 0.000022900 0.000127627 14 1 -0.000005456 -0.000015478 -0.000037636 15 16 0.001790565 0.000229958 0.000115265 16 8 0.000182843 0.000638999 0.001724835 17 8 0.000081488 -0.000167466 -0.000544154 18 1 0.000001144 -0.000013685 -0.000039699 19 1 -0.000031009 -0.000106231 -0.000087347 ------------------------------------------------------------------- Cartesian Forces: Max 0.001790565 RMS 0.000446193 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 = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.011419854 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26910 NET REACTION COORDINATE UP TO THIS POINT = 8.33414 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.900980 -1.099274 -0.278897 2 6 0 -1.647580 -1.560463 0.131367 3 6 0 -0.626173 -0.643150 0.412108 4 6 0 -0.874000 0.741613 0.299199 5 6 0 -2.133815 1.194005 -0.103712 6 6 0 -3.143861 0.273121 -0.398676 7 1 0 0.893933 -2.171122 0.713848 8 1 0 -3.691340 -1.812779 -0.509662 9 1 0 -1.464441 -2.628952 0.225657 10 6 0 0.747396 -1.078103 0.754468 11 6 0 0.274812 1.681297 0.540596 12 1 0 -2.326627 2.261810 -0.200724 13 1 0 -4.120534 0.625822 -0.725956 14 1 0 0.624490 1.659448 1.590574 15 16 0 1.863281 -0.275539 -0.476078 16 8 0 3.211517 -0.414315 0.063445 17 8 0 1.361355 1.341666 -0.327025 18 1 0 0.056220 2.730274 0.255085 19 1 0 1.033459 -0.795383 1.786358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397148 0.000000 3 C 2.420802 1.401267 0.000000 4 C 2.798518 2.434368 1.411289 0.000000 5 C 2.424532 2.806916 2.431911 1.397902 0.000000 6 C 1.398858 2.425249 2.799227 2.420492 1.398293 7 H 4.066418 2.677961 2.176343 3.432426 4.599972 8 H 1.089501 2.156742 3.407777 3.888005 3.410488 9 H 2.158271 1.088164 2.163531 3.422680 3.895067 10 C 3.791956 2.521276 1.480907 2.479428 3.768332 11 C 4.299860 3.791051 2.496265 1.503679 2.540487 12 H 3.410700 3.896301 3.421388 2.161260 1.089402 13 H 2.159428 3.410330 3.887935 3.406513 2.158024 14 H 4.851227 4.202311 2.873134 2.180721 3.270396 15 S 4.838967 3.787633 2.668594 3.021318 4.274926 16 O 6.160274 4.992904 3.860284 4.252435 5.584551 17 O 4.912026 4.205492 2.904493 2.397715 3.505409 18 H 4.867813 4.618297 3.445331 2.195912 2.699095 19 H 4.453923 3.242269 2.160120 2.865729 4.190663 6 7 8 9 10 6 C 0.000000 7 H 4.849310 0.000000 8 H 2.159405 4.759213 0.000000 9 H 3.410611 2.451503 2.483125 0.000000 10 C 4.277549 1.103546 4.673345 2.752635 0.000000 11 C 3.814776 3.905696 5.389061 4.658588 2.807733 12 H 2.159153 5.555118 4.308151 4.984448 4.638645 13 H 1.088761 5.919528 2.485512 4.307430 5.365795 14 H 4.481014 3.938847 5.923997 4.961553 2.865025 15 S 5.037706 2.439015 5.763510 4.135785 1.844872 16 O 6.409130 2.980032 7.066370 5.176438 2.643864 17 O 4.630755 3.693451 5.959330 4.904732 2.720635 18 H 4.087239 4.993587 5.938719 5.570869 3.902671 19 H 4.833846 1.749972 5.350750 3.469477 1.107501 11 12 13 14 15 11 C 0.000000 12 H 2.766593 0.000000 13 H 4.694385 2.484034 0.000000 14 H 1.106890 3.504380 5.380515 0.000000 15 S 2.717732 4.906046 6.056478 3.090280 0.000000 16 O 3.639161 6.156498 7.447416 3.650387 1.458796 17 O 1.431325 3.803134 5.542805 2.078736 1.699852 18 H 1.108897 2.470866 4.778748 1.803643 3.582594 19 H 2.874268 4.958337 5.907215 2.496354 2.465251 16 17 18 19 16 O 0.000000 17 O 2.580511 0.000000 18 H 4.458819 1.992602 0.000000 19 H 2.803137 3.023390 3.966113 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3066668 0.7140363 0.5866844 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4293709395 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762895056534E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-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=2.62D-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=9.87D-08 Max=9.39D-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 -0.000509371 0.000124220 0.000604404 2 6 -0.000357187 0.000012454 -0.000209616 3 6 -0.000087951 -0.000156341 -0.000668545 4 6 -0.000045431 -0.000119539 -0.000411488 5 6 -0.000162903 0.000001085 0.000200248 6 6 -0.000436851 0.000175872 0.000763661 7 1 -0.000018747 -0.000006991 -0.000135617 8 1 -0.000047476 0.000027642 0.000096682 9 1 -0.000036019 0.000000742 -0.000033368 10 6 -0.000060688 -0.000405503 -0.000919529 11 6 0.000013317 -0.000158175 -0.000449127 12 1 -0.000005768 0.000001439 0.000027293 13 1 -0.000030568 0.000020975 0.000119952 14 1 0.000001104 -0.000014611 -0.000037147 15 16 0.001684969 0.000201157 0.000122197 16 8 0.000111194 0.000596663 0.001667674 17 8 0.000014585 -0.000188494 -0.000616300 18 1 0.000001773 -0.000012422 -0.000036716 19 1 -0.000027982 -0.000100173 -0.000084656 ------------------------------------------------------------------- Cartesian Forces: Max 0.001684969 RMS 0.000421352 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012098208 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26911 NET REACTION COORDINATE UP TO THIS POINT = 8.60325 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.908445 -1.097321 -0.270606 2 6 0 -1.652193 -1.560598 0.128311 3 6 0 -0.627143 -0.645181 0.402639 4 6 0 -0.874230 0.739905 0.293679 5 6 0 -2.136168 1.194426 -0.100479 6 6 0 -3.150161 0.275536 -0.387691 7 1 0 0.890974 -2.176826 0.690852 8 1 0 -3.701966 -1.809457 -0.494595 9 1 0 -1.469881 -2.629481 0.219781 10 6 0 0.746249 -1.083825 0.741160 11 6 0 0.275134 1.679067 0.534082 12 1 0 -2.327906 2.262607 -0.195526 13 1 0 -4.128970 0.630022 -0.706512 14 1 0 0.625167 1.656944 1.583959 15 16 0 1.871938 -0.274450 -0.475706 16 8 0 3.213512 -0.407940 0.082083 17 8 0 1.361106 1.339562 -0.334152 18 1 0 0.056512 2.728134 0.248843 19 1 0 1.029831 -0.811378 1.776740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397115 0.000000 3 C 2.421163 1.401417 0.000000 4 C 2.798544 2.434109 1.411165 0.000000 5 C 2.424347 2.806552 2.431962 1.398012 0.000000 6 C 1.398882 2.425192 2.799635 2.420695 1.398224 7 H 4.065134 2.676543 2.175703 3.432348 4.599471 8 H 1.089488 2.156737 3.408094 3.888022 3.410332 9 H 2.158115 1.088171 2.163583 3.422430 3.894711 10 C 3.792182 2.520996 1.480950 2.480360 3.769233 11 C 4.300120 3.791394 2.496700 1.503615 2.540064 12 H 3.410539 3.895940 3.421348 2.161276 1.089406 13 H 2.159492 3.410303 3.888335 3.406726 2.158028 14 H 4.848897 4.202125 2.874644 2.180362 3.267450 15 S 4.855023 3.799804 2.674760 3.026930 4.285243 16 O 6.170738 5.000584 3.861305 4.251113 5.587485 17 O 4.916452 4.207703 2.904342 2.398017 3.508076 18 H 4.867741 4.618162 3.445329 2.195756 2.698542 19 H 4.447854 3.236031 2.159013 2.869041 4.191748 6 7 8 9 10 6 C 0.000000 7 H 4.848515 0.000000 8 H 2.159424 4.757661 0.000000 9 H 3.410497 2.449579 2.482937 0.000000 10 C 4.278338 1.103688 4.673355 2.751749 0.000000 11 C 3.814736 3.907908 5.389370 4.659126 2.810410 12 H 2.159046 5.554765 4.308037 4.984095 4.639656 13 H 1.088749 5.918686 2.485618 4.307335 5.366636 14 H 4.477588 3.945388 5.921183 4.962222 2.869980 15 S 5.052891 2.437659 5.781437 4.147002 1.844730 16 O 6.417489 2.982238 7.079594 5.185400 2.641702 17 O 4.635358 3.692782 5.964626 4.906590 2.721608 18 H 4.086950 4.995030 5.938736 5.570885 3.905015 19 H 4.830991 1.750109 5.342754 3.460951 1.107732 11 12 13 14 15 11 C 0.000000 12 H 2.765622 0.000000 13 H 4.694220 2.484003 0.000000 14 H 1.106912 3.500576 5.376118 0.000000 15 S 2.717661 4.914656 6.073074 3.086574 0.000000 16 O 3.632350 6.157614 7.457298 3.635782 1.459031 17 O 1.431234 3.805265 5.548246 2.078820 1.698829 18 H 1.108917 2.469742 4.778392 1.803705 3.582772 19 H 2.883762 4.961210 5.904015 2.508691 2.463929 16 17 18 19 16 O 0.000000 17 O 2.580392 0.000000 18 H 4.453024 1.992482 0.000000 19 H 2.793400 3.031856 3.976174 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3150281 0.7120059 0.5849322 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3681849012 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo irc.chk" B after Tr= -0.000340 -0.000195 -0.000146 Rot= 1.000000 -0.000166 -0.000121 0.000047 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765049267509E-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=4.79D-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=5.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.78D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.94D-08 Max=9.53D-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 -0.000445260 0.000120432 0.000532069 2 6 -0.000316751 0.000015674 -0.000219827 3 6 -0.000076645 -0.000137545 -0.000613241 4 6 -0.000044478 -0.000104970 -0.000351274 5 6 -0.000149660 0.000008485 0.000236005 6 6 -0.000392137 0.000167779 0.000724058 7 1 -0.000017672 -0.000003862 -0.000127258 8 1 -0.000041588 0.000024896 0.000083780 9 1 -0.000032008 0.000001453 -0.000035392 10 6 -0.000051053 -0.000377769 -0.000859179 11 6 0.000024911 -0.000147301 -0.000428750 12 1 -0.000005667 0.000001718 0.000032325 13 1 -0.000026057 0.000019264 0.000113156 14 1 0.000006441 -0.000013646 -0.000036947 15 16 0.001580036 0.000167152 0.000132129 16 8 0.000047631 0.000572420 0.001603469 17 8 -0.000037026 -0.000208336 -0.000669200 18 1 0.000002484 -0.000011460 -0.000034357 19 1 -0.000025502 -0.000094382 -0.000081565 ------------------------------------------------------------------- Cartesian Forces: Max 0.001603469 RMS 0.000398545 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012790277 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 8.87237 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.915407 -1.095329 -0.262890 2 6 0 -1.656486 -1.560666 0.124922 3 6 0 -0.628038 -0.647103 0.393425 4 6 0 -0.874450 0.738305 0.288702 5 6 0 -2.138491 1.194943 -0.096569 6 6 0 -3.156143 0.278007 -0.376649 7 1 0 0.888041 -2.182369 0.667988 8 1 0 -3.711813 -1.806123 -0.480757 9 1 0 -1.474905 -2.629947 0.213225 10 6 0 0.745165 -1.089476 0.728001 11 6 0 0.275655 1.676870 0.527493 12 1 0 -2.329290 2.263507 -0.189205 13 1 0 -4.136997 0.634256 -0.687066 14 1 0 0.626791 1.654480 1.577005 15 16 0 1.880474 -0.273507 -0.475270 16 8 0 3.214987 -0.401412 0.101078 17 8 0 1.360301 1.337134 -0.342224 18 1 0 0.056965 2.726032 0.242611 19 1 0 1.026398 -0.827328 1.767119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397075 0.000000 3 C 2.421511 1.401570 0.000000 4 C 2.798566 2.433860 1.411043 0.000000 5 C 2.424172 2.806202 2.432015 1.398124 0.000000 6 C 1.398910 2.425132 2.800028 2.420886 1.398153 7 H 4.063792 2.675080 2.175068 3.432284 4.598987 8 H 1.089475 2.156726 3.408400 3.888034 3.410182 9 H 2.157958 1.088178 2.163638 3.422187 3.894368 10 C 3.792320 2.520646 1.480987 2.481315 3.770141 11 C 4.300310 3.791685 2.497095 1.503552 2.539647 12 H 3.410387 3.895592 3.421310 2.161294 1.089410 13 H 2.159554 3.410270 3.888719 3.406929 2.158028 14 H 4.847044 4.202270 2.876238 2.180098 3.264783 15 S 4.870418 3.811443 2.680828 3.032660 4.295561 16 O 6.180269 5.007564 3.861952 4.249430 5.589914 17 O 4.919843 4.209095 2.903768 2.398078 3.510286 18 H 4.867579 4.617959 3.445289 2.195613 2.698018 19 H 4.441912 3.229932 2.157933 2.872307 4.192784 6 7 8 9 10 6 C 0.000000 7 H 4.847695 0.000000 8 H 2.159446 4.756032 0.000000 9 H 3.410383 2.447581 2.482752 0.000000 10 C 4.279074 1.103825 4.673258 2.750775 0.000000 11 C 3.814646 3.910049 5.389593 4.659603 2.813061 12 H 2.158942 5.554440 4.307930 4.983755 4.640693 13 H 1.088736 5.917817 2.485718 4.307236 5.367418 14 H 4.474599 3.951706 5.918923 4.963199 2.874738 15 S 5.067683 2.436332 5.798502 4.157572 1.844612 16 O 6.425040 2.984606 7.091707 5.193654 2.639410 17 O 4.639095 3.691945 5.968719 4.907612 2.722537 18 H 4.086609 4.996402 5.938635 5.570817 3.907343 19 H 4.828163 1.750248 5.334944 3.452613 1.107961 11 12 13 14 15 11 C 0.000000 12 H 2.764694 0.000000 13 H 4.694007 2.483975 0.000000 14 H 1.106921 3.496974 5.372202 0.000000 15 S 2.717527 4.923452 6.089241 3.082319 0.000000 16 O 3.625019 6.158333 7.466288 3.619919 1.459267 17 O 1.431183 3.807186 5.552769 2.078987 1.697777 18 H 1.108929 2.468725 4.777986 1.803755 3.582984 19 H 2.893320 4.963980 5.900839 2.520953 2.462615 16 17 18 19 16 O 0.000000 17 O 2.580488 0.000000 18 H 4.446802 1.992425 0.000000 19 H 2.783348 3.040677 3.986264 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3230568 0.7101066 0.5833086 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3141075153 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo irc.chk" B after Tr= -0.000310 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767083513762E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-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=5.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.86D-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 -0.000389958 0.000117320 0.000467982 2 6 -0.000281915 0.000018100 -0.000228209 3 6 -0.000066471 -0.000121687 -0.000563664 4 6 -0.000041941 -0.000092875 -0.000299945 5 6 -0.000135599 0.000014440 0.000263988 6 6 -0.000351966 0.000160156 0.000687233 7 1 -0.000016702 -0.000001354 -0.000119196 8 1 -0.000036622 0.000022550 0.000072477 9 1 -0.000028653 0.000002168 -0.000037049 10 6 -0.000042953 -0.000353513 -0.000801467 11 6 0.000035532 -0.000137887 -0.000410427 12 1 -0.000005218 0.000001768 0.000036302 13 1 -0.000021980 0.000017694 0.000106986 14 1 0.000010672 -0.000012637 -0.000036914 15 16 0.001478406 0.000132872 0.000143057 16 8 -0.000008179 0.000558488 0.001534785 17 8 -0.000076207 -0.000225956 -0.000705170 18 1 0.000003194 -0.000010725 -0.000032462 19 1 -0.000023441 -0.000088922 -0.000078308 ------------------------------------------------------------------- Cartesian Forces: Max 0.001534785 RMS 0.000377486 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.013490303 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 9.14150 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.921901 -1.093299 -0.255725 2 6 0 -1.660486 -1.560675 0.121216 3 6 0 -0.628857 -0.648934 0.384457 4 6 0 -0.874641 0.736795 0.284222 5 6 0 -2.140752 1.195544 -0.092045 6 6 0 -3.161812 0.280531 -0.365565 7 1 0 0.885130 -2.187765 0.645324 8 1 0 -3.720950 -1.802773 -0.468086 9 1 0 -1.479562 -2.630357 0.206025 10 6 0 0.744139 -1.095069 0.715029 11 6 0 0.276370 1.674702 0.520828 12 1 0 -2.330719 2.264499 -0.181862 13 1 0 -4.144625 0.638524 -0.667626 14 1 0 0.629267 1.652088 1.569742 15 16 0 1.888859 -0.272727 -0.474760 16 8 0 3.215950 -0.394652 0.120320 17 8 0 1.359026 1.334388 -0.351115 18 1 0 0.057583 2.723956 0.236345 19 1 0 1.023126 -0.843216 1.757535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397029 0.000000 3 C 2.421848 1.401723 0.000000 4 C 2.798582 2.433617 1.410922 0.000000 5 C 2.424002 2.805864 2.432073 1.398236 0.000000 6 C 1.398940 2.425072 2.800411 2.421064 1.398079 7 H 4.062416 2.673592 2.174444 3.432236 4.598527 8 H 1.089463 2.156710 3.408698 3.888039 3.410035 9 H 2.157800 1.088185 2.163695 3.421952 3.894038 10 C 3.792389 2.520243 1.481024 2.482291 3.771057 11 C 4.300442 3.791934 2.497462 1.503489 2.539229 12 H 3.410243 3.895256 3.421278 2.161313 1.089412 13 H 2.159613 3.410233 3.889094 3.407120 2.158025 14 H 4.845645 4.202742 2.877929 2.179923 3.262357 15 S 4.885154 3.822545 2.686760 3.038440 4.305816 16 O 6.188920 5.013905 3.862249 4.247349 5.591786 17 O 4.922306 4.209743 2.902810 2.397924 3.512099 18 H 4.867329 4.617692 3.445217 2.195482 2.697510 19 H 4.436101 3.223982 2.156881 2.875518 4.193758 6 7 8 9 10 6 C 0.000000 7 H 4.846867 0.000000 8 H 2.159468 4.754353 0.000000 9 H 3.410271 2.445534 2.482568 0.000000 10 C 4.279768 1.103957 4.673075 2.749734 0.000000 11 C 3.814512 3.912128 5.389746 4.660035 2.815698 12 H 2.158840 5.554149 4.307826 4.983426 4.641752 13 H 1.088724 5.916940 2.485810 4.307135 5.368156 14 H 4.472009 3.957839 5.917195 4.964496 2.879341 15 S 5.082056 2.435043 5.814727 4.167511 1.844513 16 O 6.431781 2.987241 7.102789 5.201303 2.637065 17 O 4.642068 3.690939 5.971735 4.907870 2.723419 18 H 4.086211 4.997710 5.938418 5.570673 3.909662 19 H 4.825357 1.750391 5.327326 3.444489 1.108189 11 12 13 14 15 11 C 0.000000 12 H 2.763792 0.000000 13 H 4.693749 2.483951 0.000000 14 H 1.106918 3.493520 5.368721 0.000000 15 S 2.717314 4.932357 6.104957 3.077576 0.000000 16 O 3.617148 6.158566 7.474381 3.602901 1.459506 17 O 1.431168 3.808933 5.556489 2.079224 1.696711 18 H 1.108933 2.467789 4.777524 1.803793 3.583204 19 H 2.902929 4.966632 5.897678 2.533167 2.461319 16 17 18 19 16 O 0.000000 17 O 2.580697 0.000000 18 H 4.440097 1.992427 0.000000 19 H 2.773113 3.049785 3.996375 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3307586 0.7083342 0.5818106 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2668931658 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769008346060E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-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=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.40D-06 Max=1.44D-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=9.79D-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 -0.000342337 0.000114503 0.000411846 2 6 -0.000251983 0.000019922 -0.000234079 3 6 -0.000057425 -0.000108270 -0.000519171 4 6 -0.000038395 -0.000082794 -0.000256516 5 6 -0.000121329 0.000018926 0.000284780 6 6 -0.000315841 0.000152650 0.000652543 7 1 -0.000015807 0.000000714 -0.000111583 8 1 -0.000032402 0.000020560 0.000062684 9 1 -0.000025849 0.000002881 -0.000038240 10 6 -0.000036033 -0.000332036 -0.000747279 11 6 0.000044774 -0.000129559 -0.000393618 12 1 -0.000004538 0.000001618 0.000039286 13 1 -0.000018301 0.000016223 0.000101284 14 1 0.000013907 -0.000011608 -0.000036944 15 16 0.001381651 0.000101198 0.000153914 16 8 -0.000057280 0.000549657 0.001463282 17 8 -0.000104954 -0.000240607 -0.000726196 18 1 0.000003848 -0.000010151 -0.000030930 19 1 -0.000021707 -0.000083827 -0.000075064 ------------------------------------------------------------------- Cartesian Forces: Max 0.001463282 RMS 0.000357878 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 = 0.000000011 at pt 11 Maximum DWI gradient std dev = 0.014211588 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 9.41064 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.927968 -1.091233 -0.249071 2 6 0 -1.664223 -1.560629 0.117220 3 6 0 -0.629602 -0.650688 0.375724 4 6 0 -0.874786 0.735360 0.280185 5 6 0 -2.142926 1.196215 -0.086976 6 6 0 -3.167178 0.283100 -0.354454 7 1 0 0.882236 -2.193028 0.622884 8 1 0 -3.729448 -1.799408 -0.456494 9 1 0 -1.483900 -2.630713 0.198239 10 6 0 0.743165 -1.100618 0.702255 11 6 0 0.277271 1.672562 0.514085 12 1 0 -2.332146 2.265568 -0.173608 13 1 0 -4.151864 0.642823 -0.648200 14 1 0 0.632489 1.649794 1.562199 15 16 0 1.897075 -0.272107 -0.474171 16 8 0 3.216410 -0.387619 0.139721 17 8 0 1.357362 1.331337 -0.360700 18 1 0 0.058360 2.721896 0.230005 19 1 0 1.019990 -0.859038 1.748004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396980 0.000000 3 C 2.422176 1.401877 0.000000 4 C 2.798591 2.433379 1.410805 0.000000 5 C 2.423837 2.805538 2.432137 1.398346 0.000000 6 C 1.398971 2.425013 2.800787 2.421232 1.398004 7 H 4.061024 2.672092 2.173834 3.432204 4.598094 8 H 1.089452 2.156692 3.408987 3.888038 3.409891 9 H 2.157641 1.088191 2.163753 3.421722 3.893718 10 C 3.792404 2.519800 1.481063 2.483289 3.771982 11 C 4.300526 3.792152 2.497809 1.503427 2.538805 12 H 3.410104 3.894930 3.421252 2.161333 1.089414 13 H 2.159671 3.410195 3.889463 3.407301 2.158019 14 H 4.844666 4.203530 2.879725 2.179824 3.260129 15 S 4.899252 3.833128 2.692534 3.044217 4.315958 16 O 6.196743 5.019665 3.862216 4.244844 5.593068 17 O 4.923958 4.209733 2.901512 2.397584 3.513574 18 H 4.866994 4.617363 3.445119 2.195360 2.697006 19 H 4.430417 3.218180 2.155856 2.878676 4.194670 6 7 8 9 10 6 C 0.000000 7 H 4.846045 0.000000 8 H 2.159491 4.752644 0.000000 9 H 3.410161 2.443459 2.482384 0.000000 10 C 4.280431 1.104083 4.672823 2.748644 0.000000 11 C 3.814340 3.914154 5.389842 4.660435 2.818331 12 H 2.158740 5.553893 4.307726 4.983107 4.642831 13 H 1.088713 5.916069 2.485896 4.307033 5.368857 14 H 4.469774 3.963832 5.915963 4.966109 2.883838 15 S 5.096002 2.433796 5.830156 4.176859 1.844429 16 O 6.437722 2.990203 7.112916 5.208437 2.634722 17 O 4.644383 3.689760 5.973808 4.907446 2.724247 18 H 4.085757 4.998960 5.938095 5.570458 3.911981 19 H 4.822570 1.750542 5.319894 3.436578 1.108414 11 12 13 14 15 11 C 0.000000 12 H 2.762903 0.000000 13 H 4.693453 2.483930 0.000000 14 H 1.106906 3.490167 5.365621 0.000000 15 S 2.717012 4.941300 6.120216 3.072407 0.000000 16 O 3.608745 6.158251 7.481584 3.584850 1.459744 17 O 1.431182 3.810546 5.559521 2.079519 1.695642 18 H 1.108930 2.466913 4.777005 1.803820 3.583405 19 H 2.912591 4.969162 5.894528 2.545373 2.460046 16 17 18 19 16 O 0.000000 17 O 2.580948 0.000000 18 H 4.432890 1.992484 0.000000 19 H 2.762801 3.059117 4.006513 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3381399 0.7066825 0.5804328 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2261569679 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo irc.chk" B after Tr= -0.000256 -0.000177 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770832022208E-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=4.71D-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=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.43D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.96D-07 Max=4.10D-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 -0.000301306 0.000111661 0.000363190 2 6 -0.000226325 0.000021279 -0.000237162 3 6 -0.000049452 -0.000096848 -0.000479187 4 6 -0.000034254 -0.000074410 -0.000220093 5 6 -0.000107274 0.000021986 0.000298932 6 6 -0.000283288 0.000145104 0.000619561 7 1 -0.000014965 0.000002489 -0.000104488 8 1 -0.000028779 0.000018878 0.000054298 9 1 -0.000023502 0.000003574 -0.000038931 10 6 -0.000030036 -0.000312795 -0.000696979 11 6 0.000052421 -0.000121994 -0.000377942 12 1 -0.000003710 0.000001301 0.000041362 13 1 -0.000014983 0.000014822 0.000095944 14 1 0.000016251 -0.000010565 -0.000036933 15 16 0.001290058 0.000073590 0.000163925 16 8 -0.000100231 0.000542487 0.001390222 17 8 -0.000124801 -0.000251780 -0.000734076 18 1 0.000004407 -0.000009683 -0.000029683 19 1 -0.000020231 -0.000079098 -0.000071960 ------------------------------------------------------------------- Cartesian Forces: Max 0.001390222 RMS 0.000339399 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 = 0.000000018 at pt 39 Maximum DWI gradient std dev = 0.014961924 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 9.67979 # 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 -2.933651 -1.089136 -0.242877 2 6 0 -1.667726 -1.560535 0.112968 3 6 0 -0.630277 -0.652378 0.367206 4 6 0 -0.874874 0.733985 0.276533 5 6 0 -2.144996 1.196943 -0.081430 6 6 0 -3.172253 0.285706 -0.343324 7 1 0 0.879359 -2.198168 0.600662 8 1 0 -3.737381 -1.796027 -0.445871 9 1 0 -1.487969 -2.631020 0.189934 10 6 0 0.742237 -1.106135 0.689677 11 6 0 0.278341 1.670449 0.507264 12 1 0 -2.333532 2.266696 -0.164555 13 1 0 -4.158731 0.647144 -0.628794 14 1 0 0.636349 1.647623 1.554406 15 16 0 1.905113 -0.271639 -0.473502 16 8 0 3.216380 -0.380299 0.159210 17 8 0 1.355389 1.328006 -0.370855 18 1 0 0.059288 2.719845 0.223554 19 1 0 1.016966 -0.874808 1.738528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396928 0.000000 3 C 2.422497 1.402030 0.000000 4 C 2.798593 2.433144 1.410692 0.000000 5 C 2.423675 2.805220 2.432208 1.398456 0.000000 6 C 1.399003 2.424955 2.801160 2.421390 1.397927 7 H 4.059625 2.670593 2.173239 3.432188 4.597690 8 H 1.089441 2.156670 3.409270 3.888030 3.409747 9 H 2.157482 1.088198 2.163813 3.421497 3.893407 10 C 3.792374 2.519325 1.481107 2.484306 3.772915 11 C 4.300571 3.792348 2.498144 1.503364 2.538371 12 H 3.409969 3.894613 3.421234 2.161352 1.089416 13 H 2.159727 3.410156 3.889828 3.407474 2.158012 14 H 4.844067 4.204615 2.881630 2.179791 3.258060 15 S 4.912751 3.843225 2.698138 3.049944 4.325949 16 O 6.203790 5.024897 3.861872 4.241904 5.593743 17 O 4.924918 4.209154 2.899918 2.397091 3.514774 18 H 4.866577 4.616975 3.444999 2.195245 2.696500 19 H 4.424849 3.212514 2.154858 2.881789 4.195523 6 7 8 9 10 6 C 0.000000 7 H 4.845234 0.000000 8 H 2.159513 4.750919 0.000000 9 H 3.410053 2.441373 2.482199 0.000000 10 C 4.281068 1.104202 4.672515 2.747515 0.000000 11 C 3.814133 3.916138 5.389892 4.660813 2.820973 12 H 2.158642 5.553668 4.307627 4.982796 4.643927 13 H 1.088701 5.915210 2.485977 4.306930 5.369529 14 H 4.467846 3.969734 5.915180 4.968027 2.888278 15 S 5.109523 2.432593 5.844849 4.185669 1.844356 16 O 6.442883 2.993525 7.122163 5.215131 2.632416 17 O 4.646148 3.688408 5.975074 4.906430 2.725018 18 H 4.085247 5.000157 5.937670 5.570178 3.914308 19 H 4.819799 1.750701 5.312632 3.428866 1.108637 11 12 13 14 15 11 C 0.000000 12 H 2.762015 0.000000 13 H 4.693121 2.483912 0.000000 14 H 1.106886 3.486872 5.362846 0.000000 15 S 2.716614 4.950222 6.135021 3.066877 0.000000 16 O 3.599831 6.157348 7.487914 3.565894 1.459984 17 O 1.431221 3.812064 5.561980 2.079857 1.694579 18 H 1.108922 2.466081 4.776428 1.803836 3.583564 19 H 2.922313 4.971581 5.891384 2.557622 2.458799 16 17 18 19 16 O 0.000000 17 O 2.581195 0.000000 18 H 4.425185 1.992590 0.000000 19 H 2.752491 3.068619 4.016693 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3452073 0.7051442 0.5791681 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1914176516 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo irc.chk" B after Tr= -0.000233 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772560726966E-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=1.25D-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=1.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=6.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.46D-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=2.22D-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 -0.000265924 0.000108646 0.000321409 2 6 -0.000204277 0.000022266 -0.000237420 3 6 -0.000042473 -0.000087132 -0.000443186 4 6 -0.000029867 -0.000067354 -0.000189885 5 6 -0.000093641 0.000023729 0.000307096 6 6 -0.000253926 0.000137370 0.000587934 7 1 -0.000014166 0.000004097 -0.000097917 8 1 -0.000025639 0.000017448 0.000047191 9 1 -0.000021533 0.000004233 -0.000039121 10 6 -0.000024790 -0.000295352 -0.000650549 11 6 0.000058363 -0.000114938 -0.000363066 12 1 -0.000002800 0.000000857 0.000042601 13 1 -0.000011973 0.000013469 0.000090892 14 1 0.000017806 -0.000009512 -0.000036801 15 16 0.001203708 0.000050613 0.000172807 16 8 -0.000137749 0.000534829 0.001316279 17 8 -0.000137000 -0.000259262 -0.000730522 18 1 0.000004849 -0.000009282 -0.000028658 19 1 -0.000018967 -0.000074724 -0.000069083 ------------------------------------------------------------------- Cartesian Forces: Max 0.001316279 RMS 0.000321763 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 = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.015768305 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 9.94895 # 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 -2.938993 -1.087012 -0.237086 2 6 0 -1.671027 -1.560398 0.108495 3 6 0 -0.630885 -0.654016 0.358879 4 6 0 -0.874894 0.732658 0.273208 5 6 0 -2.146948 1.197713 -0.075478 6 6 0 -3.177054 0.288336 -0.332181 7 1 0 0.876497 -2.203197 0.578626 8 1 0 -3.744820 -1.792633 -0.436093 9 1 0 -1.491814 -2.631279 0.181185 10 6 0 0.741353 -1.111631 0.677275 11 6 0 0.279563 1.668365 0.500360 12 1 0 -2.334843 2.267867 -0.154820 13 1 0 -4.165245 0.651476 -0.609407 14 1 0 0.640737 1.645597 1.546389 15 16 0 1.912972 -0.271305 -0.472751 16 8 0 3.215871 -0.372696 0.178734 17 8 0 1.353181 1.324422 -0.381463 18 1 0 0.060349 2.717795 0.216956 19 1 0 1.014035 -0.890550 1.729100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396875 0.000000 3 C 2.422813 1.402183 0.000000 4 C 2.798590 2.432913 1.410583 0.000000 5 C 2.423514 2.804911 2.432285 1.398563 0.000000 6 C 1.399035 2.424899 2.801530 2.421541 1.397849 7 H 4.058229 2.669099 2.172660 3.432185 4.597310 8 H 1.089431 2.156647 3.409548 3.888017 3.409605 9 H 2.157322 1.088204 2.163873 3.421276 3.893104 10 C 3.792309 2.518824 1.481156 2.485342 3.773856 11 C 4.300585 3.792528 2.498476 1.503302 2.537924 12 H 3.409836 3.894304 3.421222 2.161371 1.089417 13 H 2.159782 3.410117 3.890191 3.407640 2.158003 14 H 4.843801 4.205972 2.883648 2.179814 3.256108 15 S 4.925697 3.852877 2.703569 3.055584 4.335758 16 O 6.210113 5.029646 3.861233 4.238524 5.593803 17 O 4.925304 4.208097 2.898075 2.396476 3.515763 18 H 4.866084 4.616532 3.444860 2.195135 2.695984 19 H 4.419379 3.206963 2.153883 2.884870 4.196326 6 7 8 9 10 6 C 0.000000 7 H 4.844439 0.000000 8 H 2.159534 4.749188 0.000000 9 H 3.409946 2.439285 2.482014 0.000000 10 C 4.281685 1.104315 4.672162 2.746356 0.000000 11 C 3.813896 3.918092 5.389908 4.661179 2.823637 12 H 2.158546 5.553473 4.307529 4.982493 4.645037 13 H 1.088690 5.914367 2.486054 4.306826 5.370177 14 H 4.466174 3.975596 5.914793 4.970234 2.892713 15 S 5.122629 2.431436 5.858873 4.194006 1.844289 16 O 6.447285 2.997218 7.130599 5.221446 2.630173 17 O 4.647466 3.686881 5.975670 4.904910 2.725732 18 H 4.084679 5.001307 5.937150 5.569838 3.916653 19 H 4.817040 1.750871 5.305517 3.421324 1.108858 11 12 13 14 15 11 C 0.000000 12 H 2.761120 0.000000 13 H 4.692756 2.483896 0.000000 14 H 1.106861 3.483591 5.360335 0.000000 15 S 2.716117 4.959074 6.149384 3.061050 0.000000 16 O 3.590442 6.155831 7.493394 3.546167 1.460225 17 O 1.431281 3.813526 5.563977 2.080227 1.693530 18 H 1.108908 2.465279 4.775793 1.803844 3.583662 19 H 2.932114 4.973905 5.888242 2.569976 2.457580 16 17 18 19 16 O 0.000000 17 O 2.581403 0.000000 18 H 4.417003 1.992739 0.000000 19 H 2.742241 3.078245 4.026940 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3519679 0.7037113 0.5780084 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1621392667 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774198862615E-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=9.33D-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=2.45D-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=6.28D-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 -0.000235293 0.000105298 0.000285819 2 6 -0.000185331 0.000022951 -0.000234992 3 6 -0.000036380 -0.000078796 -0.000410643 4 6 -0.000025476 -0.000061390 -0.000165110 5 6 -0.000080625 0.000024290 0.000309895 6 6 -0.000227373 0.000129459 0.000557379 7 1 -0.000013402 0.000005632 -0.000091837 8 1 -0.000022886 0.000016217 0.000041224 9 1 -0.000019873 0.000004842 -0.000038839 10 6 -0.000020156 -0.000279324 -0.000607745 11 6 0.000062590 -0.000108208 -0.000348694 12 1 -0.000001852 0.000000323 0.000043086 13 1 -0.000009230 0.000012151 0.000086070 14 1 0.000018675 -0.000008454 -0.000036484 15 16 0.001122359 0.000032271 0.000180467 16 8 -0.000170344 0.000525361 0.001241873 17 8 -0.000142684 -0.000263030 -0.000717188 18 1 0.000005162 -0.000008918 -0.000027794 19 1 -0.000017884 -0.000070673 -0.000066486 ------------------------------------------------------------------- Cartesian Forces: Max 0.001241873 RMS 0.000304721 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 = 0.000000020 at pt 41 Maximum DWI gradient std dev = 0.016656140 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 10.21811 # 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 -2.944036 -1.084868 -0.231635 2 6 0 -1.674154 -1.560225 0.103839 3 6 0 -0.631430 -0.655613 0.350715 4 6 0 -0.874841 0.731365 0.270148 5 6 0 -2.148773 1.198510 -0.069186 6 6 0 -3.181599 0.290982 -0.321027 7 1 0 0.873650 -2.208125 0.556724 8 1 0 -3.751833 -1.789227 -0.427034 9 1 0 -1.495478 -2.631495 0.172064 10 6 0 0.740507 -1.117121 0.665021 11 6 0 0.280919 1.666311 0.493368 12 1 0 -2.336055 2.269062 -0.144512 13 1 0 -4.171427 0.655808 -0.590032 14 1 0 0.645546 1.643736 1.538172 15 16 0 1.920659 -0.271086 -0.471921 16 8 0 3.214894 -0.364822 0.198253 17 8 0 1.350810 1.320615 -0.392416 18 1 0 0.061527 2.715744 0.210178 19 1 0 1.011176 -0.906294 1.719698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396820 0.000000 3 C 2.423125 1.402334 0.000000 4 C 2.798581 2.432683 1.410478 0.000000 5 C 2.423354 2.804606 2.432368 1.398669 0.000000 6 C 1.399067 2.424844 2.801899 2.421685 1.397770 7 H 4.056839 2.667618 2.172096 3.432193 4.596952 8 H 1.089422 2.156622 3.409822 3.887999 3.409462 9 H 2.157162 1.088210 2.163933 3.421059 3.892805 10 C 3.792214 2.518303 1.481212 2.486397 3.774803 11 C 4.300574 3.792700 2.498812 1.503240 2.537460 12 H 3.409703 3.893999 3.421216 2.161389 1.089418 13 H 2.159835 3.410078 3.890553 3.407800 2.157993 14 H 4.843820 4.207574 2.885781 2.179881 3.254235 15 S 4.938140 3.862131 2.708828 3.061110 4.345363 16 O 6.215760 5.033953 3.860312 4.234704 5.593250 17 O 4.925230 4.206651 2.896031 2.395772 3.516598 18 H 4.865517 4.616038 3.444705 2.195026 2.695454 19 H 4.413988 3.201503 2.152931 2.887937 4.197092 6 7 8 9 10 6 C 0.000000 7 H 4.843659 0.000000 8 H 2.159554 4.747457 0.000000 9 H 3.409841 2.437207 2.481828 0.000000 10 C 4.282284 1.104421 4.671769 2.745171 0.000000 11 C 3.813633 3.920025 5.389895 4.661540 2.826336 12 H 2.158450 5.553301 4.307431 4.982194 4.646161 13 H 1.088679 5.913541 2.486127 4.306722 5.370803 14 H 4.464707 3.981470 5.914745 4.972709 2.897195 15 S 5.135341 2.430321 5.872302 4.201933 1.844227 16 O 6.450957 3.001281 7.138291 5.227437 2.628006 17 O 4.648437 3.685181 5.975724 4.902976 2.726390 18 H 4.084057 5.002412 5.936541 5.569443 3.919024 19 H 4.814290 1.751053 5.298517 3.413914 1.109077 11 12 13 14 15 11 C 0.000000 12 H 2.760209 0.000000 13 H 4.692361 2.483881 0.000000 14 H 1.106833 3.480288 5.358029 0.000000 15 S 2.715517 4.967813 6.163326 3.054985 0.000000 16 O 3.580615 6.153687 7.498053 3.525796 1.460467 17 O 1.431358 3.814968 5.565619 2.080619 1.692502 18 H 1.108891 2.464494 4.775099 1.803843 3.583683 19 H 2.942016 4.976156 5.885099 2.582497 2.456388 16 17 18 19 16 O 0.000000 17 O 2.581550 0.000000 18 H 4.408373 1.992926 0.000000 19 H 2.732097 3.087961 4.037282 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3584293 0.7023753 0.5769452 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1377623110 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo irc.chk" B after Tr= -0.000195 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775749383991E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-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=5.86D-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=6.45D-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=5.54D-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 -0.000208642 0.000101564 0.000255682 2 6 -0.000168977 0.000023382 -0.000230097 3 6 -0.000031085 -0.000071602 -0.000381051 4 6 -0.000021295 -0.000056271 -0.000145011 5 6 -0.000068304 0.000023836 0.000307974 6 6 -0.000203312 0.000121360 0.000527640 7 1 -0.000012666 0.000007170 -0.000086193 8 1 -0.000020446 0.000015134 0.000036255 9 1 -0.000018466 0.000005390 -0.000038124 10 6 -0.000016018 -0.000264383 -0.000568191 11 6 0.000065166 -0.000101674 -0.000334558 12 1 -0.000000902 -0.000000266 0.000042903 13 1 -0.000006709 0.000010859 0.000081430 14 1 0.000018962 -0.000007399 -0.000035940 15 16 0.001045624 0.000018261 0.000186913 16 8 -0.000198420 0.000513327 0.001167257 17 8 -0.000142902 -0.000263216 -0.000695653 18 1 0.000005344 -0.000008571 -0.000027038 19 1 -0.000016952 -0.000066901 -0.000064195 ------------------------------------------------------------------- Cartesian Forces: Max 0.001167257 RMS 0.000288077 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 = 0.000000018 at pt 43 Maximum DWI gradient std dev = 0.017652686 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 10.48728 # 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 -2.948818 -1.082707 -0.226463 2 6 0 -1.677135 -1.560019 0.099036 3 6 0 -0.631918 -0.657178 0.342686 4 6 0 -0.874708 0.730097 0.267298 5 6 0 -2.150464 1.199320 -0.062617 6 6 0 -3.185905 0.293632 -0.309860 7 1 0 0.870816 -2.212962 0.534896 8 1 0 -3.758485 -1.785813 -0.418563 9 1 0 -1.499001 -2.631670 0.162643 10 6 0 0.739695 -1.122615 0.652880 11 6 0 0.282388 1.664289 0.486283 12 1 0 -2.337148 2.270266 -0.133734 13 1 0 -4.177298 0.660130 -0.570659 14 1 0 0.650676 1.642056 1.529778 15 16 0 1.928180 -0.270960 -0.471013 16 8 0 3.213460 -0.356701 0.217738 17 8 0 1.348337 1.316619 -0.403617 18 1 0 0.062802 2.713688 0.203190 19 1 0 1.008375 -0.922080 1.710298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396766 0.000000 3 C 2.423434 1.402485 0.000000 4 C 2.798569 2.432454 1.410377 0.000000 5 C 2.423193 2.804305 2.432456 1.398773 0.000000 6 C 1.399098 2.424790 2.802268 2.421826 1.397690 7 H 4.055459 2.666151 2.171547 3.432209 4.596610 8 H 1.089413 2.156597 3.410093 3.887978 3.409318 9 H 2.157003 1.088216 2.163993 3.420844 3.892510 10 C 3.792093 2.517764 1.481275 2.487471 3.775757 11 C 4.300545 3.792869 2.499157 1.503177 2.536978 12 H 3.409571 3.893698 3.421216 2.161406 1.089419 13 H 2.159888 3.410039 3.890915 3.407956 2.157982 14 H 4.844076 4.209396 2.888030 2.179983 3.252403 15 S 4.950136 3.871036 2.713922 3.066496 4.354750 16 O 6.220777 5.037855 3.859123 4.230450 5.592091 17 O 4.924803 4.204900 2.893830 2.395008 3.517335 18 H 4.864882 4.615496 3.444537 2.194919 2.694905 19 H 4.408652 3.196106 2.151998 2.891010 4.197836 6 7 8 9 10 6 C 0.000000 7 H 4.842893 0.000000 8 H 2.159573 4.745732 0.000000 9 H 3.409736 2.435143 2.481641 0.000000 10 C 4.282868 1.104522 4.671343 2.743964 0.000000 11 C 3.813345 3.921949 5.389861 4.661905 2.829084 12 H 2.158354 5.553146 4.307332 4.981899 4.647297 13 H 1.088668 5.912729 2.486197 4.306618 5.371410 14 H 4.463392 3.987406 5.914982 4.975430 2.901771 15 S 5.147679 2.429247 5.885209 4.209518 1.844166 16 O 6.453926 3.005706 7.145296 5.233145 2.625926 17 O 4.649155 3.683310 5.975361 4.900711 2.726993 18 H 4.083380 5.003478 5.935850 5.568997 3.921431 19 H 4.811546 1.751247 5.291600 3.406592 1.109294 11 12 13 14 15 11 C 0.000000 12 H 2.759275 0.000000 13 H 4.691936 2.483867 0.000000 14 H 1.106803 3.476926 5.355870 0.000000 15 S 2.714817 4.976405 6.176870 3.048739 0.000000 16 O 3.570392 6.150914 7.501921 3.504903 1.460710 17 O 1.431448 3.816422 5.567003 2.081023 1.691498 18 H 1.108872 2.463717 4.774347 1.803836 3.583616 19 H 2.952045 4.978358 5.881951 2.595251 2.455222 16 17 18 19 16 O 0.000000 17 O 2.581621 0.000000 18 H 4.399335 1.993142 0.000000 19 H 2.722093 3.097738 4.047751 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3645984 0.7011284 0.5759699 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1177300974 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777214141339E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-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=4.54D-06 Max=6.63D-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 -0.000185281 0.000097397 0.000230251 2 6 -0.000154793 0.000023601 -0.000223002 3 6 -0.000026487 -0.000065317 -0.000353928 4 6 -0.000017474 -0.000051806 -0.000128854 5 6 -0.000056752 0.000022539 0.000301957 6 6 -0.000181438 0.000113120 0.000498493 7 1 -0.000011954 0.000008766 -0.000080914 8 1 -0.000018259 0.000014156 0.000032143 9 1 -0.000017262 0.000005870 -0.000037026 10 6 -0.000012279 -0.000250243 -0.000531445 11 6 0.000066203 -0.000095248 -0.000320418 12 1 0.000000025 -0.000000879 0.000042135 13 1 -0.000004377 0.000009586 0.000076927 14 1 0.000018764 -0.000006361 -0.000035148 15 16 0.000973064 0.000008108 0.000192196 16 8 -0.000222291 0.000498344 0.001092603 17 8 -0.000138659 -0.000260051 -0.000667418 18 1 0.000005401 -0.000008226 -0.000026335 19 1 -0.000016150 -0.000063358 -0.000062217 ------------------------------------------------------------------- Cartesian Forces: Max 0.001092603 RMS 0.000271689 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 = 0.000000021 at pt 45 Maximum DWI gradient std dev = 0.018788010 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 10.75645 # 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 -2.953376 -1.080537 -0.221508 2 6 0 -1.679995 -1.559787 0.094118 3 6 0 -0.632352 -0.658720 0.334762 4 6 0 -0.874495 0.728844 0.264601 5 6 0 -2.152019 1.200133 -0.055827 6 6 0 -3.189990 0.296277 -0.298675 7 1 0 0.867994 -2.217712 0.513074 8 1 0 -3.764832 -1.782394 -0.410557 9 1 0 -1.502415 -2.631807 0.152986 10 6 0 0.738915 -1.128124 0.640815 11 6 0 0.283954 1.662302 0.479100 12 1 0 -2.338106 2.271464 -0.122582 13 1 0 -4.182879 0.664431 -0.551275 14 1 0 0.656037 1.640571 1.521226 15 16 0 1.935546 -0.270907 -0.470026 16 8 0 3.211581 -0.348360 0.237169 17 8 0 1.345820 1.312464 -0.414981 18 1 0 0.064155 2.711624 0.195969 19 1 0 1.005614 -0.937947 1.700870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396710 0.000000 3 C 2.423741 1.402635 0.000000 4 C 2.798555 2.432226 1.410280 0.000000 5 C 2.423031 2.804006 2.432546 1.398877 0.000000 6 C 1.399128 2.424736 2.802637 2.421965 1.397611 7 H 4.054090 2.664702 2.171011 3.432229 4.596280 8 H 1.089404 2.156570 3.410362 3.887956 3.409173 9 H 2.156843 1.088222 2.164053 3.420631 3.892217 10 C 3.791949 2.517208 1.481344 2.488565 3.776716 11 C 4.300503 3.793041 2.499519 1.503115 2.536475 12 H 3.409437 3.893399 3.421219 2.161422 1.089420 13 H 2.159940 3.410001 3.891277 3.408110 2.157971 14 H 4.844524 4.211409 2.890395 2.180110 3.250578 15 S 4.961736 3.879640 2.718858 3.071727 4.363910 16 O 6.225204 5.041382 3.857676 4.225770 5.590337 17 O 4.924122 4.202923 2.891514 2.394210 3.518023 18 H 4.864182 4.614909 3.444358 2.194810 2.694333 19 H 4.403348 3.190742 2.151081 2.894109 4.198573 6 7 8 9 10 6 C 0.000000 7 H 4.842139 0.000000 8 H 2.159591 4.744014 0.000000 9 H 3.409631 2.433101 2.481453 0.000000 10 C 4.283439 1.104618 4.670887 2.742736 0.000000 11 C 3.813036 3.923871 5.389812 4.662278 2.831893 12 H 2.158259 5.553002 4.307231 4.981605 4.648444 13 H 1.088657 5.911929 2.486266 4.306513 5.372000 14 H 4.462184 3.993450 5.915450 4.978374 2.906486 15 S 5.159669 2.428210 5.897664 4.216821 1.844103 16 O 6.456221 3.010481 7.151666 5.238604 2.623936 17 O 4.649703 3.681270 5.974691 4.898195 2.727546 18 H 4.082650 5.004504 5.935083 5.568505 3.923882 19 H 4.808803 1.751455 5.284729 3.399311 1.109510 11 12 13 14 15 11 C 0.000000 12 H 2.758314 0.000000 13 H 4.691483 2.483852 0.000000 14 H 1.106772 3.473474 5.353804 0.000000 15 S 2.714018 4.984824 6.190040 3.042364 0.000000 16 O 3.559816 6.147513 7.505027 3.483597 1.460954 17 O 1.431547 3.817917 5.568217 2.081430 1.690524 18 H 1.108851 2.462940 4.773539 1.803825 3.583455 19 H 2.962230 4.980538 5.878796 2.608300 2.454080 16 17 18 19 16 O 0.000000 17 O 2.581608 0.000000 18 H 4.389930 1.993383 0.000000 19 H 2.712254 3.107558 4.058379 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3704809 0.6999628 0.5750742 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1015070069 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo irc.chk" B after Tr= -0.000167 -0.000158 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778594199410E-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=9.30D-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=4.63D-06 Max=6.79D-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 -0.000164633 0.000092801 0.000208785 2 6 -0.000142383 0.000023640 -0.000213987 3 6 -0.000022504 -0.000059761 -0.000328829 4 6 -0.000014129 -0.000047823 -0.000115934 5 6 -0.000045997 0.000020576 0.000292449 6 6 -0.000161485 0.000104774 0.000469752 7 1 -0.000011263 0.000010460 -0.000075929 8 1 -0.000016274 0.000013249 0.000028751 9 1 -0.000016217 0.000006279 -0.000035594 10 6 -0.000008851 -0.000236663 -0.000497051 11 6 0.000065865 -0.000088877 -0.000306075 12 1 0.000000912 -0.000001494 0.000040863 13 1 -0.000002205 0.000008331 0.000072522 14 1 0.000018172 -0.000005351 -0.000034107 15 16 0.000904238 0.000001271 0.000196385 16 8 -0.000242228 0.000480295 0.001018045 17 8 -0.000130903 -0.000253838 -0.000633869 18 1 0.000005343 -0.000007876 -0.000025637 19 1 -0.000015457 -0.000059994 -0.000060541 ------------------------------------------------------------------- Cartesian Forces: Max 0.001018045 RMS 0.000255463 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 = 0.000000023 at pt 17 Maximum DWI gradient std dev = 0.020096125 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 11.02563 # 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 -2.957742 -1.078363 -0.216713 2 6 0 -1.682756 -1.559532 0.089118 3 6 0 -0.632737 -0.660245 0.326918 4 6 0 -0.874198 0.727598 0.262010 5 6 0 -2.153434 1.200937 -0.048869 6 6 0 -3.193869 0.298908 -0.287469 7 1 0 0.865182 -2.222379 0.491189 8 1 0 -3.770924 -1.778973 -0.402898 9 1 0 -1.505753 -2.631908 0.143157 10 6 0 0.738162 -1.133657 0.628786 11 6 0 0.285596 1.660353 0.471814 12 1 0 -2.338917 2.272644 -0.111144 13 1 0 -4.188189 0.668702 -0.531868 14 1 0 0.661547 1.639292 1.512534 15 16 0 1.942770 -0.270906 -0.468964 16 8 0 3.209264 -0.339827 0.256534 17 8 0 1.343310 1.308184 -0.426435 18 1 0 0.065565 2.709552 0.188495 19 1 0 1.002882 -0.953936 1.691382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396655 0.000000 3 C 2.424047 1.402785 0.000000 4 C 2.798540 2.431999 1.410185 0.000000 5 C 2.422868 2.803706 2.432638 1.398979 0.000000 6 C 1.399156 2.424682 2.803006 2.422102 1.397530 7 H 4.052733 2.663272 2.170487 3.432249 4.595955 8 H 1.089396 2.156543 3.410630 3.887933 3.409028 9 H 2.156683 1.088228 2.164112 3.420419 3.891923 10 C 3.791785 2.516635 1.481421 2.489678 3.777681 11 C 4.300451 3.793221 2.499900 1.503054 2.535950 12 H 3.409301 3.893099 3.421225 2.161438 1.089421 13 H 2.159991 3.409963 3.891638 3.408262 2.157960 14 H 4.845121 4.213590 2.892875 2.180254 3.248731 15 S 4.972990 3.887987 2.723646 3.076790 4.372835 16 O 6.229074 5.044558 3.855982 4.220674 5.588001 17 O 4.923276 4.200794 2.889120 2.393403 3.518704 18 H 4.863423 4.614280 3.444172 2.194699 2.693738 19 H 4.398050 3.185380 2.150179 2.897255 4.199319 6 7 8 9 10 6 C 0.000000 7 H 4.841394 0.000000 8 H 2.159607 4.742307 0.000000 9 H 3.409525 2.431085 2.481265 0.000000 10 C 4.283998 1.104710 4.670402 2.741486 0.000000 11 C 3.812706 3.925800 5.389753 4.662665 2.834774 12 H 2.158163 5.552863 4.307129 4.981311 4.649602 13 H 1.088646 5.911139 2.486334 4.306408 5.372574 14 H 4.461040 3.999640 5.916097 4.981519 2.911379 15 S 5.171333 2.427207 5.909731 4.223899 1.844037 16 O 6.457867 3.015591 7.157445 5.243841 2.622038 17 O 4.650156 3.679065 5.973816 4.895500 2.728055 18 H 4.081870 5.005493 5.934244 5.567970 3.926385 19 H 4.806058 1.751678 5.277870 3.392026 1.109724 11 12 13 14 15 11 C 0.000000 12 H 2.757320 0.000000 13 H 4.691003 2.483837 0.000000 14 H 1.106744 3.469906 5.351781 0.000000 15 S 2.713125 4.993047 6.202861 3.035906 0.000000 16 O 3.548929 6.143493 7.507398 3.461981 1.461200 17 O 1.431654 3.819475 5.569339 2.081835 1.689582 18 H 1.108830 2.462155 4.772674 1.803810 3.583194 19 H 2.972600 4.982723 5.875629 2.621703 2.452960 16 17 18 19 16 O 0.000000 17 O 2.581506 0.000000 18 H 4.380204 1.993641 0.000000 19 H 2.702600 3.117408 4.069199 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3760812 0.6988715 0.5742505 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0885925168 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779890113120E-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=9.29D-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=2.33D-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=4.72D-06 Max=6.95D-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=2.25D-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 -0.000146168 0.000087780 0.000190602 2 6 -0.000131442 0.000023522 -0.000203340 3 6 -0.000019047 -0.000054754 -0.000305338 4 6 -0.000011302 -0.000044197 -0.000105608 5 6 -0.000036087 0.000018106 0.000280020 6 6 -0.000143216 0.000096397 0.000441241 7 1 -0.000010588 0.000012281 -0.000071164 8 1 -0.000014449 0.000012385 0.000025947 9 1 -0.000015295 0.000006616 -0.000033882 10 6 -0.000005686 -0.000223447 -0.000464553 11 6 0.000064320 -0.000082538 -0.000291367 12 1 0.000001739 -0.000002090 0.000039180 13 1 -0.000000171 0.000007093 0.000068184 14 1 0.000017274 -0.000004383 -0.000032828 15 16 0.000838707 -0.000002810 0.000199507 16 8 -0.000258416 0.000459250 0.000943729 17 8 -0.000120506 -0.000244934 -0.000596271 18 1 0.000005187 -0.000007518 -0.000024904 19 1 -0.000014854 -0.000056761 -0.000059154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000943729 RMS 0.000239342 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 = 0.000000027 at pt 15 Maximum DWI gradient std dev = 0.021613044 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 11.29481 # 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 -2.961943 -1.076190 -0.212023 2 6 0 -1.685437 -1.559259 0.084064 3 6 0 -0.633078 -0.661757 0.319127 4 6 0 -0.873817 0.726353 0.259479 5 6 0 -2.154711 1.201722 -0.041789 6 6 0 -3.197558 0.301517 -0.276237 7 1 0 0.862379 -2.226965 0.469170 8 1 0 -3.776804 -1.775555 -0.395480 9 1 0 -1.509038 -2.631976 0.133213 10 6 0 0.737434 -1.139223 0.616755 11 6 0 0.287300 1.658444 0.464421 12 1 0 -2.339574 2.273793 -0.099497 13 1 0 -4.193246 0.672933 -0.512424 14 1 0 0.667134 1.638228 1.503719 15 16 0 1.949861 -0.270940 -0.467825 16 8 0 3.206519 -0.331135 0.275824 17 8 0 1.340850 1.303809 -0.437918 18 1 0 0.067015 2.707472 0.180751 19 1 0 1.000165 -0.970086 1.681803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396600 0.000000 3 C 2.424353 1.402934 0.000000 4 C 2.798526 2.431773 1.410093 0.000000 5 C 2.422703 2.803404 2.432731 1.399081 0.000000 6 C 1.399184 2.424627 2.803376 2.422241 1.397450 7 H 4.051389 2.661861 2.169973 3.432264 4.595630 8 H 1.089388 2.156516 3.410898 3.887911 3.408880 9 H 2.156523 1.088234 2.164170 3.420208 3.891627 10 C 3.791601 2.516047 1.481505 2.490813 3.778651 11 C 4.300393 3.793412 2.500307 1.502993 2.535402 12 H 3.409163 3.892798 3.421232 2.161452 1.089422 13 H 2.160041 3.409925 3.892001 3.408415 2.157948 14 H 4.845827 4.215915 2.895469 2.180408 3.246836 15 S 4.983942 3.896118 2.728297 3.081675 4.381524 16 O 6.232417 5.047405 3.854049 4.215174 5.585098 17 O 4.922342 4.198575 2.886686 2.392607 3.519415 18 H 4.862609 4.613614 3.443978 2.194584 2.693116 19 H 4.392737 3.179992 2.149287 2.900469 4.200091 6 7 8 9 10 6 C 0.000000 7 H 4.840656 0.000000 8 H 2.159624 4.740613 0.000000 9 H 3.409418 2.429099 2.481075 0.000000 10 C 4.284545 1.104797 4.669891 2.740212 0.000000 11 C 3.812357 3.927740 5.389687 4.663071 2.837739 12 H 2.158065 5.552721 4.307024 4.981015 4.650771 13 H 1.088636 5.910354 2.486402 4.306302 5.373132 14 H 4.459920 4.006012 5.916879 4.984843 2.916485 15 S 5.182696 2.426234 5.921468 4.230806 1.843965 16 O 6.458887 3.021018 7.162667 5.248875 2.620233 17 O 4.650578 3.676698 5.972827 4.892694 2.728525 18 H 4.081041 5.006443 5.933340 5.567397 3.928947 19 H 4.803309 1.751915 5.270988 3.384688 1.109937 11 12 13 14 15 11 C 0.000000 12 H 2.756289 0.000000 13 H 4.690496 2.483819 0.000000 14 H 1.106717 3.466200 5.349759 0.000000 15 S 2.712141 5.001058 6.215355 3.029405 0.000000 16 O 3.537772 6.138865 7.509061 3.440145 1.461446 17 O 1.431764 3.821115 5.570437 2.082230 1.688674 18 H 1.108808 2.461359 4.771757 1.803794 3.582834 19 H 2.983180 4.984941 5.872449 2.635513 2.451861 16 17 18 19 16 O 0.000000 17 O 2.581315 0.000000 18 H 4.370201 1.993910 0.000000 19 H 2.693145 3.127280 4.080241 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3814017 0.6978485 0.5734917 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0785283196 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.781102151453E-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=9.28D-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=4.79D-06 Max=7.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.54D-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 -0.000129489 0.000082384 0.000175039 2 6 -0.000121644 0.000023276 -0.000191356 3 6 -0.000016048 -0.000050187 -0.000283106 4 6 -0.000009061 -0.000040801 -0.000097281 5 6 -0.000026995 0.000015285 0.000265233 6 6 -0.000126432 0.000088031 0.000412836 7 1 -0.000009930 0.000014247 -0.000066552 8 1 -0.000012751 0.000011546 0.000023623 9 1 -0.000014467 0.000006880 -0.000031933 10 6 -0.000002736 -0.000210447 -0.000433511 11 6 0.000061766 -0.000076226 -0.000276180 12 1 0.000002496 -0.000002653 0.000037149 13 1 0.000001738 0.000005879 0.000063887 14 1 0.000016146 -0.000003466 -0.000031337 15 16 0.000776072 -0.000004669 0.000201564 16 8 -0.000271013 0.000435413 0.000869810 17 8 -0.000108277 -0.000233727 -0.000555746 18 1 0.000004947 -0.000007152 -0.000024103 19 1 -0.000014322 -0.000053614 -0.000058036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000869810 RMS 0.000223307 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 = 0.000000028 at pt 15 Maximum DWI gradient std dev = 0.023385087 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 11.56399 # 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 -2.966003 -1.074025 -0.207392 2 6 0 -1.688054 -1.558972 0.078984 3 6 0 -0.633377 -0.663261 0.311368 4 6 0 -0.873354 0.725105 0.256971 5 6 0 -2.155849 1.202481 -0.034628 6 6 0 -3.201069 0.304096 -0.264974 7 1 0 0.859584 -2.231468 0.446950 8 1 0 -3.782508 -1.772147 -0.388205 9 1 0 -1.512293 -2.632014 0.123204 10 6 0 0.736727 -1.144827 0.604686 11 6 0 0.289050 1.656578 0.456920 12 1 0 -2.340070 2.274903 -0.087714 13 1 0 -4.198061 0.677115 -0.492936 14 1 0 0.672737 1.637386 1.494797 15 16 0 1.956831 -0.270990 -0.466609 16 8 0 3.203352 -0.322316 0.295034 17 8 0 1.338476 1.299366 -0.449376 18 1 0 0.068486 2.705386 0.172728 19 1 0 0.997456 -0.986437 1.672097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396545 0.000000 3 C 2.424661 1.403084 0.000000 4 C 2.798514 2.431548 1.410003 0.000000 5 C 2.422535 2.803099 2.432823 1.399183 0.000000 6 C 1.399210 2.424571 2.803746 2.422381 1.397369 7 H 4.050056 2.660472 2.169468 3.432272 4.595298 8 H 1.089380 2.156489 3.411166 3.887891 3.408731 9 H 2.156362 1.088240 2.164229 3.419998 3.891328 10 C 3.791397 2.515441 1.481596 2.491970 3.779627 11 C 4.300334 3.793619 2.500743 1.502933 2.534829 12 H 3.409022 3.892494 3.421239 2.161467 1.089424 13 H 2.160092 3.409885 3.892363 3.408569 2.157936 14 H 4.846610 4.218361 2.898175 2.180566 3.244870 15 S 4.994632 3.904069 2.732820 3.086376 4.389973 16 O 6.235257 5.049936 3.851883 4.209284 5.581641 17 O 4.921390 4.196326 2.884241 2.391839 3.520186 18 H 4.861744 4.612913 3.443779 2.194464 2.692468 19 H 4.387386 3.174551 2.148405 2.903772 4.200906 6 7 8 9 10 6 C 0.000000 7 H 4.839920 0.000000 8 H 2.159639 4.738933 0.000000 9 H 3.409309 2.427149 2.480885 0.000000 10 C 4.285082 1.104881 4.669352 2.738912 0.000000 11 C 3.811990 3.929696 5.389618 4.663500 2.840796 12 H 2.157967 5.552570 4.306917 4.980717 4.651952 13 H 1.088625 5.909571 2.486471 4.306196 5.373675 14 H 4.458792 4.012596 5.917755 4.988327 2.921833 15 S 5.193776 2.425287 5.932928 4.237586 1.843887 16 O 6.459303 3.026745 7.167361 5.253716 2.618520 17 O 4.651025 3.674170 5.971802 4.889835 2.728962 18 H 4.080167 5.007350 5.932377 5.566790 3.931574 19 H 4.800555 1.752168 5.264052 3.377252 1.110150 11 12 13 14 15 11 C 0.000000 12 H 2.755218 0.000000 13 H 4.689962 2.483800 0.000000 14 H 1.106694 3.462337 5.347699 0.000000 15 S 2.711073 5.008841 6.227543 3.022898 0.000000 16 O 3.526384 6.133642 7.510038 3.418169 1.461694 17 O 1.431875 3.822849 5.571565 2.082613 1.687802 18 H 1.108788 2.460546 4.770788 1.803776 3.582375 19 H 2.993998 4.987219 5.869257 2.649779 2.450781 16 17 18 19 16 O 0.000000 17 O 2.581038 0.000000 18 H 4.359968 1.994186 0.000000 19 H 2.683903 3.137170 4.091534 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3864426 0.6968883 0.5727916 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0709022546 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.782230470830E-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=9.26D-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=7.22D-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 -0.000114235 0.000076652 0.000161509 2 6 -0.000112771 0.000022921 -0.000178306 3 6 -0.000013431 -0.000045943 -0.000261821 4 6 -0.000007397 -0.000037560 -0.000090424 5 6 -0.000018751 0.000012243 0.000248584 6 6 -0.000110961 0.000079758 0.000384458 7 1 -0.000009286 0.000016369 -0.000062029 8 1 -0.000011148 0.000010722 0.000021672 9 1 -0.000013703 0.000007075 -0.000029803 10 6 0.000000044 -0.000197541 -0.000403561 11 6 0.000058383 -0.000069957 -0.000260445 12 1 0.000003176 -0.000003172 0.000034848 13 1 0.000003531 0.000004692 0.000059610 14 1 0.000014856 -0.000002614 -0.000029664 15 16 0.000716016 -0.000004829 0.000202623 16 8 -0.000280204 0.000409096 0.000796415 17 8 -0.000094917 -0.000220623 -0.000513294 18 1 0.000004643 -0.000006779 -0.000023211 19 1 -0.000013848 -0.000050511 -0.000057162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000796415 RMS 0.000207363 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 = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.025475498 at pt 95 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 = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 11.83318 # 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 -2.969940 -1.071872 -0.202775 2 6 0 -1.690622 -1.558674 0.073904 3 6 0 -0.633639 -0.664760 0.303621 4 6 0 -0.872810 0.723849 0.254451 5 6 0 -2.156850 1.203208 -0.027424 6 6 0 -3.204411 0.306638 -0.253678 7 1 0 0.856796 -2.235882 0.424467 8 1 0 -3.788066 -1.768752 -0.380986 9 1 0 -1.515534 -2.632025 0.113182 10 6 0 0.736041 -1.150475 0.592545 11 6 0 0.290833 1.654761 0.449309 12 1 0 -2.340401 2.275966 -0.075857 13 1 0 -4.202649 0.681240 -0.473396 14 1 0 0.678303 1.636772 1.485782 15 16 0 1.963689 -0.271041 -0.465318 16 8 0 3.199768 -0.313402 0.314161 17 8 0 1.336220 1.294884 -0.460767 18 1 0 0.069962 2.703293 0.164420 19 1 0 0.994748 -1.003023 1.662232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396489 0.000000 3 C 2.424969 1.403234 0.000000 4 C 2.798504 2.431322 1.409914 0.000000 5 C 2.422365 2.802790 2.432913 1.399285 0.000000 6 C 1.399235 2.424512 2.804116 2.422524 1.397287 7 H 4.048736 2.659106 2.168969 3.432267 4.594955 8 H 1.089372 2.156462 3.411436 3.887874 3.408580 9 H 2.156201 1.088247 2.164286 3.419787 3.891024 10 C 3.791174 2.514817 1.481694 2.493150 3.780608 11 C 4.300277 3.793845 2.501210 1.502874 2.534231 12 H 3.408878 3.892186 3.421245 2.161480 1.089425 13 H 2.160141 3.409844 3.892724 3.408725 2.157924 14 H 4.847437 4.220910 2.900991 2.180723 3.242817 15 S 5.005093 3.911873 2.737224 3.090890 4.398182 16 O 6.237612 5.052162 3.849491 4.203017 5.577647 17 O 4.920479 4.194096 2.881813 2.391115 3.521041 18 H 4.860834 4.612181 3.443576 2.194339 2.691793 19 H 4.381979 3.169029 2.147531 2.907182 4.201781 6 7 8 9 10 6 C 0.000000 7 H 4.839184 0.000000 8 H 2.159654 4.737269 0.000000 9 H 3.409199 2.425238 2.480695 0.000000 10 C 4.285607 1.104963 4.668787 2.737584 0.000000 11 C 3.811608 3.931671 5.389550 4.663955 2.843953 12 H 2.157866 5.552403 4.306807 4.980414 4.653145 13 H 1.088614 5.908786 2.486540 4.306088 5.374204 14 H 4.457627 4.019415 5.918688 4.991951 2.927447 15 S 5.204590 2.424362 5.944152 4.244279 1.843801 16 O 6.459133 3.032757 7.171548 5.258372 2.616896 17 O 4.651543 3.671485 5.970808 4.886976 2.729370 18 H 4.079250 5.008212 5.931361 5.566152 3.934270 19 H 4.797797 1.752437 5.257033 3.369676 1.110361 11 12 13 14 15 11 C 0.000000 12 H 2.754104 0.000000 13 H 4.689403 2.483778 0.000000 14 H 1.106676 3.458303 5.345569 0.000000 15 S 2.709926 5.016385 6.239441 3.016415 0.000000 16 O 3.514802 6.127840 7.510349 3.396125 1.461942 17 O 1.431986 3.824686 5.572772 2.082978 1.686967 18 H 1.108768 2.459714 4.769770 1.803759 3.581820 19 H 3.005077 4.989584 5.866053 2.664543 2.449718 16 17 18 19 16 O 0.000000 17 O 2.580680 0.000000 18 H 4.349548 1.994464 0.000000 19 H 2.674881 3.147079 4.103103 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3912026 0.6959864 0.5721448 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0653506651 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo irc.chk" B after Tr= -0.000135 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783275243879E-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=5.86D-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=4.91D-06 Max=7.33D-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=5.52D-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 -0.000100165 0.000070676 0.000149496 2 6 -0.000104558 0.000022490 -0.000164461 3 6 -0.000011145 -0.000041988 -0.000241221 4 6 -0.000006317 -0.000034380 -0.000084600 5 6 -0.000011331 0.000009105 0.000230571 6 6 -0.000096671 0.000071609 0.000356051 7 1 -0.000008652 0.000018651 -0.000057536 8 1 -0.000009617 0.000009905 0.000020001 9 1 -0.000012982 0.000007205 -0.000027537 10 6 0.000002682 -0.000184633 -0.000374373 11 6 0.000054368 -0.000063758 -0.000244141 12 1 0.000003771 -0.000003638 0.000032339 13 1 0.000005220 0.000003538 0.000055331 14 1 0.000013459 -0.000001835 -0.000027842 15 16 0.000658216 -0.000003786 0.000202680 16 8 -0.000286097 0.000380681 0.000723724 17 8 -0.000081051 -0.000206017 -0.000469757 18 1 0.000004291 -0.000006402 -0.000022212 19 1 -0.000013421 -0.000047426 -0.000056510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000723724 RMS 0.000191531 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 = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.027963247 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 12.10236 # 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 -2.973769 -1.069738 -0.198135 2 6 0 -1.693150 -1.558369 0.068846 3 6 0 -0.633866 -0.666256 0.295872 4 6 0 -0.872186 0.722584 0.251892 5 6 0 -2.157715 1.203897 -0.020210 6 6 0 -3.207593 0.309138 -0.242348 7 1 0 0.854015 -2.240201 0.401662 8 1 0 -3.793500 -1.765379 -0.373747 9 1 0 -1.518774 -2.632012 0.103189 10 6 0 0.735372 -1.156168 0.580301 11 6 0 0.292636 1.652994 0.441589 12 1 0 -2.340566 2.276977 -0.063982 13 1 0 -4.207016 0.685301 -0.453803 14 1 0 0.683787 1.636389 1.476688 15 16 0 1.970445 -0.271079 -0.463951 16 8 0 3.195774 -0.304426 0.333205 17 8 0 1.334108 1.290388 -0.472055 18 1 0 0.071428 2.701198 0.155823 19 1 0 0.992034 -1.019876 1.652177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396433 0.000000 3 C 2.425280 1.403384 0.000000 4 C 2.798499 2.431098 1.409825 0.000000 5 C 2.422193 2.802474 2.433000 1.399388 0.000000 6 C 1.399259 2.424451 2.804486 2.422672 1.397206 7 H 4.047427 2.657764 2.168475 3.432244 4.594594 8 H 1.089365 2.156436 3.411707 3.887861 3.408428 9 H 2.156040 1.088253 2.164344 3.419577 3.890715 10 C 3.790932 2.514174 1.481799 2.494354 3.781596 11 C 4.300223 3.794092 2.501711 1.502816 2.533607 12 H 3.408731 3.891872 3.421248 2.161493 1.089428 13 H 2.160191 3.409801 3.893086 3.408884 2.157911 14 H 4.848285 4.223543 2.903912 2.180874 3.240660 15 S 5.015353 3.919555 2.741520 3.095213 4.406150 16 O 6.239494 5.054090 3.846877 4.196386 5.573130 17 O 4.919658 4.191931 2.879426 2.390446 3.521998 18 H 4.859884 4.611422 3.443371 2.194208 2.691092 19 H 4.376498 3.163404 2.146663 2.910718 4.202732 6 7 8 9 10 6 C 0.000000 7 H 4.838443 0.000000 8 H 2.159670 4.735621 0.000000 9 H 3.409086 2.423371 2.480504 0.000000 10 C 4.286122 1.105042 4.668194 2.736225 0.000000 11 C 3.811210 3.933663 5.389486 4.664439 2.847217 12 H 2.157763 5.552213 4.306695 4.980107 4.654351 13 H 1.088604 5.907996 2.486611 4.305978 5.374717 14 H 4.456401 4.026488 5.919648 4.995700 2.933350 15 S 5.215154 2.423457 5.955177 4.250917 1.843705 16 O 6.458392 3.039037 7.175243 5.262844 2.615358 17 O 4.652168 3.668642 5.969903 4.884165 2.729757 18 H 4.078292 5.009023 5.930297 5.565487 3.937039 19 H 4.795036 1.752721 5.249903 3.361920 1.110571 11 12 13 14 15 11 C 0.000000 12 H 2.752946 0.000000 13 H 4.688819 2.483753 0.000000 14 H 1.106663 3.454088 5.343343 0.000000 15 S 2.708708 5.023682 6.251063 3.009984 0.000000 16 O 3.503063 6.121475 7.510009 3.374077 1.462191 17 O 1.432094 3.826632 5.574094 2.083323 1.686170 18 H 1.108751 2.458859 4.768707 1.803742 3.581175 19 H 3.016440 4.992060 5.862841 2.679842 2.448670 16 17 18 19 16 O 0.000000 17 O 2.580247 0.000000 18 H 4.338984 1.994738 0.000000 19 H 2.666088 3.157008 4.114971 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3956783 0.6951392 0.5715468 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0615578843 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784236750217E-01 A.U. after 14 cycles NFock= 13 Conv=0.77D-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=9.30D-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=4.95D-06 Max=7.43D-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 -0.000087018 0.000064489 0.000138533 2 6 -0.000096902 0.000021986 -0.000150092 3 6 -0.000009146 -0.000038208 -0.000221133 4 6 -0.000005770 -0.000031253 -0.000079408 5 6 -0.000004760 0.000005953 0.000211600 6 6 -0.000083430 0.000063705 0.000327607 7 1 -0.000008036 0.000021093 -0.000053029 8 1 -0.000008144 0.000009093 0.000018530 9 1 -0.000012287 0.000007273 -0.000025171 10 6 0.000005236 -0.000171712 -0.000345650 11 6 0.000049859 -0.000057650 -0.000227253 12 1 0.000004276 -0.000004045 0.000029676 13 1 0.000006796 0.000002424 0.000051059 14 1 0.000012014 -0.000001135 -0.000025902 15 16 0.000602491 -0.000001918 0.000201833 16 8 -0.000288874 0.000350590 0.000651847 17 8 -0.000067183 -0.000190347 -0.000425896 18 1 0.000003910 -0.000006026 -0.000021098 19 1 -0.000013031 -0.000044312 -0.000056054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000651847 RMS 0.000175851 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 = 0.000000032 at pt 11 Maximum DWI gradient std dev = 0.030952526 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 12.37154 # 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 -2.977503 -1.067628 -0.193438 2 6 0 -1.695646 -1.558059 0.063833 3 6 0 -0.634062 -0.667748 0.288108 4 6 0 -0.871484 0.721309 0.249271 5 6 0 -2.158445 1.204543 -0.013013 6 6 0 -3.210621 0.311588 -0.230984 7 1 0 0.851238 -2.244415 0.378481 8 1 0 -3.798828 -1.762034 -0.366423 9 1 0 -1.522024 -2.631977 0.093267 10 6 0 0.734721 -1.161908 0.567926 11 6 0 0.294450 1.651281 0.433761 12 1 0 -2.340563 2.277931 -0.052139 13 1 0 -4.211170 0.689289 -0.434157 14 1 0 0.689152 1.636240 1.467527 15 16 0 1.977104 -0.271092 -0.462508 16 8 0 3.191372 -0.295420 0.352162 17 8 0 1.332161 1.285900 -0.483213 18 1 0 0.072870 2.699103 0.146939 19 1 0 0.989313 -1.037025 1.641901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396376 0.000000 3 C 2.425594 1.403536 0.000000 4 C 2.798500 2.430874 1.409737 0.000000 5 C 2.422017 2.802152 2.433083 1.399492 0.000000 6 C 1.399282 2.424386 2.804856 2.422824 1.397123 7 H 4.046131 2.656447 2.167986 3.432199 4.594211 8 H 1.089357 2.156409 3.411982 3.887855 3.408274 9 H 2.155877 1.088261 2.164401 3.419366 3.890400 10 C 3.790669 2.513510 1.481910 2.495584 3.782590 11 C 4.300176 3.794363 2.502248 1.502760 2.532958 12 H 3.408580 3.891553 3.421248 2.161507 1.089430 13 H 2.160241 3.409755 3.893446 3.409047 2.157899 14 H 4.849130 4.226247 2.906937 2.181016 3.238390 15 S 5.025435 3.927138 2.745714 3.099346 4.413877 16 O 6.240914 5.055724 3.844044 4.189407 5.568105 17 O 4.918969 4.189866 2.877101 2.389843 3.523072 18 H 4.858898 4.610638 3.443162 2.194071 2.690364 19 H 4.370930 3.157654 2.145801 2.914399 4.203778 6 7 8 9 10 6 C 0.000000 7 H 4.837696 0.000000 8 H 2.159685 4.733993 0.000000 9 H 3.408970 2.421554 2.480313 0.000000 10 C 4.286627 1.105119 4.667572 2.734831 0.000000 11 C 3.810798 3.935673 5.389428 4.664956 2.850591 12 H 2.157658 5.551994 4.306579 4.979793 4.655571 13 H 1.088593 5.907197 2.486685 4.305867 5.375215 14 H 4.455095 4.033829 5.920608 4.999556 2.939556 15 S 5.225477 2.422569 5.966031 4.257530 1.843600 16 O 6.457092 3.045571 7.178455 5.267127 2.613903 17 O 4.652931 3.665641 5.969136 4.881440 2.730126 18 H 4.077299 5.009774 5.929193 5.564798 3.939883 19 H 4.792275 1.753022 5.242642 3.353945 1.110781 11 12 13 14 15 11 C 0.000000 12 H 2.751741 0.000000 13 H 4.688211 2.483725 0.000000 14 H 1.106656 3.449685 5.340999 0.000000 15 S 2.707424 5.030722 6.262417 3.003626 0.000000 16 O 3.491199 6.114565 7.509034 3.352082 1.462439 17 O 1.432197 3.828687 5.575560 2.083646 1.685409 18 H 1.108736 2.457982 4.767601 1.803728 3.580446 19 H 3.028106 4.994674 5.859624 2.695709 2.447636 16 17 18 19 16 O 0.000000 17 O 2.579747 0.000000 18 H 4.328319 1.995006 0.000000 19 H 2.657531 3.166960 4.127158 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3998656 0.6943437 0.5709938 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592535364 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo irc.chk" B after Tr= -0.000127 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785115437905E-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=9.35D-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 -0.000074648 0.000058185 0.000128233 2 6 -0.000089633 0.000021437 -0.000135413 3 6 -0.000007390 -0.000034612 -0.000201381 4 6 -0.000005720 -0.000028120 -0.000074527 5 6 0.000000985 0.000002879 0.000192044 6 6 -0.000071172 0.000056061 0.000299159 7 1 -0.000007432 0.000023696 -0.000048454 8 1 -0.000006708 0.000008292 0.000017181 9 1 -0.000011605 0.000007289 -0.000022753 10 6 0.000007679 -0.000158740 -0.000317170 11 6 0.000045027 -0.000051678 -0.000209854 12 1 0.000004689 -0.000004392 0.000026935 13 1 0.000008269 0.000001359 0.000046787 14 1 0.000010553 -0.000000523 -0.000023883 15 16 0.000548677 0.000000325 0.000200035 16 8 -0.000288661 0.000319278 0.000580993 17 8 -0.000053752 -0.000173930 -0.000382285 18 1 0.000003514 -0.000005656 -0.000019865 19 1 -0.000012672 -0.000041150 -0.000055782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000580993 RMS 0.000160370 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 = 0.000000032 at pt 15 Maximum DWI gradient std dev = 0.034583607 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 12.64073 # 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 -2.981148 -1.065547 -0.188657 2 6 0 -1.698117 -1.557747 0.058885 3 6 0 -0.634227 -0.669237 0.280321 4 6 0 -0.870708 0.720022 0.246570 5 6 0 -2.159044 1.205144 -0.005859 6 6 0 -3.213500 0.313985 -0.219589 7 1 0 0.848467 -2.248512 0.354877 8 1 0 -3.804061 -1.758724 -0.358960 9 1 0 -1.525289 -2.631923 0.083454 10 6 0 0.734086 -1.167694 0.555395 11 6 0 0.296264 1.649628 0.425828 12 1 0 -2.340393 2.278823 -0.040372 13 1 0 -4.215115 0.693200 -0.414463 14 1 0 0.694369 1.636328 1.458310 15 16 0 1.983673 -0.271070 -0.460988 16 8 0 3.186568 -0.286414 0.371034 17 8 0 1.330394 1.281441 -0.494216 18 1 0 0.074277 2.697010 0.137770 19 1 0 0.986581 -1.054496 1.631373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396319 0.000000 3 C 2.425910 1.403690 0.000000 4 C 2.798506 2.430651 1.409647 0.000000 5 C 2.421840 2.801823 2.433161 1.399597 0.000000 6 C 1.399304 2.424317 2.805225 2.422982 1.397041 7 H 4.044847 2.655157 2.167498 3.432126 4.593799 8 H 1.089350 2.156383 3.412259 3.887854 3.408119 9 H 2.155714 1.088268 2.164459 3.419155 3.890077 10 C 3.790385 2.512822 1.482028 2.496841 3.783592 11 C 4.300139 3.794661 2.502822 1.502705 2.532282 12 H 3.408426 3.891226 3.421244 2.161520 1.089434 13 H 2.160290 3.409706 3.893805 3.409214 2.157886 14 H 4.849955 4.229007 2.910062 2.181146 3.235997 15 S 5.035355 3.934639 2.749814 3.103288 4.421363 16 O 6.241877 5.057061 3.840997 4.182092 5.562586 17 O 4.918446 4.187933 2.874854 2.389311 3.524272 18 H 4.857882 4.609833 3.442953 2.193927 2.689613 19 H 4.365262 3.151759 2.144944 2.918239 4.204933 6 7 8 9 10 6 C 0.000000 7 H 4.836939 0.000000 8 H 2.159701 4.732386 0.000000 9 H 3.408850 2.419792 2.480122 0.000000 10 C 4.287122 1.105195 4.666920 2.733399 0.000000 11 C 3.810373 3.937697 5.389380 4.665506 2.854081 12 H 2.157551 5.551740 4.306462 4.979473 4.656806 13 H 1.088583 5.906388 2.486760 4.305754 5.375700 14 H 4.453693 4.041447 5.921548 5.003507 2.946078 15 S 5.235568 2.421694 5.976737 4.264136 1.843485 16 O 6.455245 3.052344 7.181189 5.271215 2.612529 17 O 4.653855 3.662482 5.968544 4.878836 2.730481 18 H 4.076272 5.010459 5.928053 5.564089 3.942804 19 H 4.789518 1.753338 5.235229 3.345718 1.110989 11 12 13 14 15 11 C 0.000000 12 H 2.750488 0.000000 13 H 4.687577 2.483693 0.000000 14 H 1.106655 3.445088 5.338521 0.000000 15 S 2.706080 5.037501 6.273512 2.997362 0.000000 16 O 3.479241 6.107126 7.507433 3.330189 1.462687 17 O 1.432295 3.830851 5.577191 2.083947 1.684686 18 H 1.108723 2.457080 4.766456 1.803715 3.579638 19 H 3.040092 4.997450 5.856410 2.712171 2.446615 16 17 18 19 16 O 0.000000 17 O 2.579187 0.000000 18 H 4.317591 1.995263 0.000000 19 H 2.649216 3.176938 4.139680 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4037587 0.6935975 0.5704826 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582118438 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785911961993E-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=9.18D-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=1.61D-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 -0.000062945 0.000051837 0.000118297 2 6 -0.000082652 0.000020861 -0.000120682 3 6 -0.000005824 -0.000031163 -0.000181876 4 6 -0.000006129 -0.000024983 -0.000069726 5 6 0.000005919 -0.000000045 0.000172256 6 6 -0.000059820 0.000048741 0.000270746 7 1 -0.000006845 0.000026446 -0.000043781 8 1 -0.000005306 0.000007506 0.000015905 9 1 -0.000010922 0.000007252 -0.000020322 10 6 0.000010021 -0.000145729 -0.000288720 11 6 0.000040011 -0.000045885 -0.000191997 12 1 0.000005011 -0.000004680 0.000024161 13 1 0.000009631 0.000000348 0.000042516 14 1 0.000009112 0.000000001 -0.000021814 15 16 0.000496616 0.000002635 0.000197296 16 8 -0.000285546 0.000287199 0.000511354 17 8 -0.000041109 -0.000157123 -0.000339433 18 1 0.000003115 -0.000005296 -0.000018515 19 1 -0.000012338 -0.000037921 -0.000055665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000511354 RMS 0.000145138 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 = 0.000000034 at pt 9 Maximum DWI gradient std dev = 0.039035593 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 12.90991 # 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 -2.984711 -1.063501 -0.183769 2 6 0 -1.700566 -1.557435 0.054021 3 6 0 -0.634364 -0.670723 0.272504 4 6 0 -0.869861 0.718725 0.243775 5 6 0 -2.159513 1.205697 0.001232 6 6 0 -3.216233 0.316323 -0.208165 7 1 0 0.845701 -2.252477 0.330810 8 1 0 -3.809207 -1.755456 -0.351312 9 1 0 -1.528575 -2.631852 0.073784 10 6 0 0.733467 -1.173526 0.542688 11 6 0 0.298070 1.648037 0.417792 12 1 0 -2.340058 2.279653 -0.028717 13 1 0 -4.218854 0.697026 -0.394729 14 1 0 0.699414 1.636656 1.449049 15 16 0 1.990154 -0.271005 -0.459392 16 8 0 3.181363 -0.277435 0.389817 17 8 0 1.328820 1.277028 -0.505049 18 1 0 0.075638 2.694924 0.128320 19 1 0 0.983841 -1.072308 1.620568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396260 0.000000 3 C 2.426230 1.403845 0.000000 4 C 2.798520 2.430429 1.409557 0.000000 5 C 2.421660 2.801485 2.433233 1.399704 0.000000 6 C 1.399326 2.424244 2.805593 2.423147 1.396957 7 H 4.043577 2.653898 2.167012 3.432022 4.593355 8 H 1.089342 2.156356 3.412539 3.887861 3.407962 9 H 2.155549 1.088276 2.164516 3.418943 3.889747 10 C 3.790079 2.512111 1.482151 2.498125 3.784602 11 C 4.300112 3.794987 2.503435 1.502652 2.531581 12 H 3.408269 3.890891 3.421234 2.161533 1.089438 13 H 2.160339 3.409654 3.894163 3.409387 2.157873 14 H 4.850744 4.231811 2.913283 2.181262 3.233476 15 S 5.045127 3.942070 2.753823 3.107040 4.428608 16 O 6.242385 5.058102 3.837735 4.174456 5.556586 17 O 4.918114 4.186158 2.872701 2.388856 3.525603 18 H 4.856840 4.609010 3.442742 2.193777 2.688838 19 H 4.359486 3.145705 2.144093 2.922254 4.206214 6 7 8 9 10 6 C 0.000000 7 H 4.836170 0.000000 8 H 2.159718 4.730802 0.000000 9 H 3.408728 2.418093 2.479931 0.000000 10 C 4.287606 1.105271 4.666237 2.731926 0.000000 11 C 3.809936 3.939730 5.389342 4.666092 2.857689 12 H 2.157440 5.551443 4.306341 4.979145 4.658058 13 H 1.088572 5.905565 2.486838 4.305640 5.376170 14 H 4.452183 4.049348 5.922448 5.007539 2.952927 15 S 5.245431 2.420832 5.987309 4.270753 1.843359 16 O 6.452858 3.059345 7.183446 5.275099 2.611234 17 O 4.654955 3.659163 5.968159 4.876381 2.730827 18 H 4.075215 5.011066 5.926884 5.563364 3.945802 19 H 4.786772 1.753670 5.227648 3.337207 1.111197 11 12 13 14 15 11 C 0.000000 12 H 2.749187 0.000000 13 H 4.686920 2.483657 0.000000 14 H 1.106660 3.440295 5.335896 0.000000 15 S 2.704685 5.044013 6.284350 2.991208 0.000000 16 O 3.467218 6.099177 7.505219 3.308442 1.462934 17 O 1.432385 3.833120 5.579002 2.084222 1.683999 18 H 1.108713 2.456154 4.765274 1.803706 3.578759 19 H 3.052413 5.000409 5.853204 2.729250 2.445606 16 17 18 19 16 O 0.000000 17 O 2.578577 0.000000 18 H 4.306836 1.995508 0.000000 19 H 2.641151 3.186948 4.152551 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4073515 0.6928989 0.5700107 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582462671 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo irc.chk" B after Tr= -0.000121 -0.000160 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786627206299E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-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=7.64D-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 -0.000051831 0.000045522 0.000108455 2 6 -0.000075878 0.000020274 -0.000106103 3 6 -0.000004426 -0.000027867 -0.000162558 4 6 -0.000006947 -0.000021824 -0.000064816 5 6 0.000010070 -0.000002774 0.000152544 6 6 -0.000049332 0.000041787 0.000242449 7 1 -0.000006275 0.000029331 -0.000038979 8 1 -0.000003932 0.000006739 0.000014656 9 1 -0.000010233 0.000007171 -0.000017909 10 6 0.000012274 -0.000132704 -0.000260180 11 6 0.000034925 -0.000040311 -0.000173765 12 1 0.000005242 -0.000004909 0.000021395 13 1 0.000010881 -0.000000603 0.000038260 14 1 0.000007717 0.000000432 -0.000019726 15 16 0.000446253 0.000004733 0.000193667 16 8 -0.000279692 0.000254795 0.000443098 17 8 -0.000029516 -0.000140238 -0.000297745 18 1 0.000002727 -0.000004950 -0.000017055 19 1 -0.000012025 -0.000034606 -0.000055685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000446253 RMS 0.000130219 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 = 0.000000022 at pt 26 Maximum DWI gradient std dev = 0.044576069 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 13.17910 # 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 -2.988194 -1.061494 -0.178756 2 6 0 -1.702996 -1.557125 0.049256 3 6 0 -0.634474 -0.672203 0.264654 4 6 0 -0.868944 0.717419 0.240875 5 6 0 -2.159856 1.206201 0.008241 6 6 0 -3.218822 0.318600 -0.196718 7 1 0 0.842939 -2.256295 0.306245 8 1 0 -3.814269 -1.752238 -0.343442 9 1 0 -1.531881 -2.631767 0.064288 10 6 0 0.732864 -1.179401 0.529787 11 6 0 0.299863 1.646512 0.409658 12 1 0 -2.339560 2.280418 -0.017207 13 1 0 -4.222389 0.700762 -0.374964 14 1 0 0.704268 1.637226 1.439752 15 16 0 1.996552 -0.270889 -0.457718 16 8 0 3.175762 -0.268511 0.408509 17 8 0 1.327448 1.272679 -0.515696 18 1 0 0.076943 2.692848 0.118595 19 1 0 0.981092 -1.090480 1.609459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396200 0.000000 3 C 2.426553 1.404002 0.000000 4 C 2.798543 2.430208 1.409465 0.000000 5 C 2.421477 2.801138 2.433298 1.399814 0.000000 6 C 1.399347 2.424165 2.805960 2.423318 1.396873 7 H 4.042321 2.652672 2.166525 3.431880 4.592872 8 H 1.089335 2.156330 3.412823 3.887875 3.407804 9 H 2.155383 1.088284 2.164574 3.418730 3.889408 10 C 3.789750 2.511373 1.482281 2.499437 3.785622 11 C 4.300098 3.795342 2.504087 1.502602 2.530855 12 H 3.408108 3.890549 3.421219 2.161547 1.089442 13 H 2.160389 3.409598 3.894519 3.409564 2.157860 14 H 4.851487 4.234651 2.916598 2.181364 3.230822 15 S 5.054757 3.949440 2.757747 3.110603 4.435610 16 O 6.242440 5.058840 3.834261 4.166511 5.550118 17 O 4.917993 4.184561 2.870653 2.388483 3.527069 18 H 4.855776 4.608173 3.442530 2.193621 2.688041 19 H 4.353594 3.139477 2.143247 2.926458 4.207635 6 7 8 9 10 6 C 0.000000 7 H 4.835387 0.000000 8 H 2.159735 4.729245 0.000000 9 H 3.408601 2.416463 2.479740 0.000000 10 C 4.288081 1.105346 4.665522 2.730407 0.000000 11 C 3.809487 3.941768 5.389318 4.666716 2.861417 12 H 2.157326 5.551099 4.306218 4.978810 4.659328 13 H 1.088561 5.904726 2.486919 4.305523 5.376627 14 H 4.450556 4.057533 5.923295 5.011643 2.960108 15 S 5.255069 2.419979 5.997758 4.277391 1.843222 16 O 6.449939 3.066562 7.185222 5.278766 2.610015 17 O 4.656242 3.655680 5.968003 4.874099 2.731165 18 H 4.074131 5.011584 5.925690 5.562624 3.948875 19 H 4.784042 1.754017 5.219889 3.328386 1.111402 11 12 13 14 15 11 C 0.000000 12 H 2.747836 0.000000 13 H 4.686239 2.483616 0.000000 14 H 1.106672 3.435305 5.333114 0.000000 15 S 2.703243 5.050256 6.294933 2.985179 0.000000 16 O 3.455158 6.090736 7.502397 3.286880 1.463179 17 O 1.432468 3.835490 5.581003 2.084473 1.683349 18 H 1.108706 2.455205 4.764060 1.803699 3.577816 19 H 3.065081 5.003572 5.850017 2.746964 2.444607 16 17 18 19 16 O 0.000000 17 O 2.577923 0.000000 18 H 4.296088 1.995737 0.000000 19 H 2.633342 3.196993 4.165780 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4106374 0.6922468 0.5695764 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592079903 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo irc.chk" B after Tr= -0.000120 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787262293373E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-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=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.86D-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 -0.000041250 0.000039298 0.000098516 2 6 -0.000069283 0.000019688 -0.000091867 3 6 -0.000003160 -0.000024703 -0.000143406 4 6 -0.000008112 -0.000018667 -0.000059656 5 6 0.000013450 -0.000005271 0.000133148 6 6 -0.000039671 0.000035253 0.000214372 7 1 -0.000005721 0.000032336 -0.000034028 8 1 -0.000002587 0.000005997 0.000013398 9 1 -0.000009535 0.000007051 -0.000015550 10 6 0.000014433 -0.000119706 -0.000231458 11 6 0.000029861 -0.000035001 -0.000155250 12 1 0.000005386 -0.000005082 0.000018672 13 1 0.000012012 -0.000001487 0.000034033 14 1 0.000006390 0.000000771 -0.000017645 15 16 0.000397564 0.000006401 0.000189177 16 8 -0.000271243 0.000222485 0.000376413 17 8 -0.000019158 -0.000123547 -0.000257547 18 1 0.000002357 -0.000004623 -0.000015498 19 1 -0.000011732 -0.000031193 -0.000055825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000397564 RMS 0.000115681 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 = 0.000000034 at pt 21 Maximum DWI gradient std dev = 0.051585310 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 13.44828 # 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 -2.991597 -1.059530 -0.173603 2 6 0 -1.705405 -1.556819 0.044607 3 6 0 -0.634557 -0.673675 0.256771 4 6 0 -0.867962 0.716105 0.237864 5 6 0 -2.160074 1.206655 0.015154 6 6 0 -3.221268 0.320811 -0.185253 7 1 0 0.840183 -2.259948 0.281154 8 1 0 -3.819248 -1.749077 -0.335325 9 1 0 -1.535206 -2.631671 0.054992 10 6 0 0.732276 -1.185313 0.516678 11 6 0 0.301636 1.645059 0.401430 12 1 0 -2.338904 2.281119 -0.005868 13 1 0 -4.225720 0.704404 -0.355181 14 1 0 0.708917 1.638039 1.430429 15 16 0 2.002866 -0.270719 -0.455966 16 8 0 3.169768 -0.259666 0.427109 17 8 0 1.326284 1.268406 -0.526149 18 1 0 0.078187 2.690784 0.108601 19 1 0 0.978337 -1.109024 1.598021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396138 0.000000 3 C 2.426879 1.404162 0.000000 4 C 2.798573 2.429989 1.409370 0.000000 5 C 2.421293 2.800783 2.433356 1.399926 0.000000 6 C 1.399367 2.424082 2.806325 2.423497 1.396788 7 H 4.041082 2.651483 2.166037 3.431694 4.592345 8 H 1.089327 2.156304 3.413110 3.887899 3.407645 9 H 2.155216 1.088293 2.164631 3.418517 3.889061 10 C 3.789398 2.510608 1.482417 2.500778 3.786651 11 C 4.300098 3.795729 2.504777 1.502553 2.530102 12 H 3.407944 3.890198 3.421197 2.161561 1.089447 13 H 2.160439 3.409538 3.894873 3.409748 2.157846 14 H 4.852175 4.237519 2.920003 2.181449 3.228033 15 S 5.064249 3.956754 2.761588 3.113980 4.442371 16 O 6.242039 5.059271 3.830576 4.158269 5.543196 17 O 4.918097 4.183157 2.868718 2.388193 3.528670 18 H 4.854695 4.607323 3.442316 2.193459 2.687225 19 H 4.347583 3.133063 2.142407 2.930860 4.209211 6 7 8 9 10 6 C 0.000000 7 H 4.834588 0.000000 8 H 2.159754 4.727719 0.000000 9 H 3.408471 2.414912 2.479550 0.000000 10 C 4.288547 1.105421 4.664773 2.728842 0.000000 11 C 3.809026 3.943803 5.389308 4.667378 2.865264 12 H 2.157210 5.550700 4.306093 4.978467 4.660618 13 H 1.088551 5.903870 2.487002 4.305404 5.377071 14 H 4.448805 4.066001 5.924079 5.015808 2.967626 15 S 5.264482 2.419135 6.008087 4.284055 1.843073 16 O 6.446494 3.073987 7.186515 5.282202 2.608872 17 O 4.657723 3.652030 5.968092 4.872007 2.731497 18 H 4.073024 5.012002 5.924477 5.561873 3.952023 19 H 4.781337 1.754380 5.211940 3.319230 1.111607 11 12 13 14 15 11 C 0.000000 12 H 2.746437 0.000000 13 H 4.685535 2.483571 0.000000 14 H 1.106691 3.430118 5.330170 0.000000 15 S 2.701762 5.056227 6.305260 2.979286 0.000000 16 O 3.443083 6.081819 7.498977 3.265536 1.463422 17 O 1.432541 3.837953 5.583196 2.084698 1.682734 18 H 1.108701 2.454232 4.762816 1.803696 3.576817 19 H 3.078105 5.006957 5.846856 2.765326 2.443620 16 17 18 19 16 O 0.000000 17 O 2.577235 0.000000 18 H 4.285379 1.995949 0.000000 19 H 2.625797 3.207077 4.179376 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4136100 0.6916404 0.5691781 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0609822316 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo irc.chk" B after Tr= -0.000118 -0.000164 -0.000296 Rot= 1.000000 -0.000226 -0.000115 0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787818587339E-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=6.07D-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=7.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.85D-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=2.24D-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 -0.000031194 0.000033240 0.000088343 2 6 -0.000062828 0.000019114 -0.000078137 3 6 -0.000002009 -0.000021693 -0.000124428 4 6 -0.000009579 -0.000015510 -0.000054168 5 6 0.000016106 -0.000007511 0.000114287 6 6 -0.000030822 0.000029152 0.000186625 7 1 -0.000005187 0.000035442 -0.000028913 8 1 -0.000001272 0.000005288 0.000012107 9 1 -0.000008826 0.000006899 -0.000013274 10 6 0.000016494 -0.000106793 -0.000202513 11 6 0.000024903 -0.000029994 -0.000136561 12 1 0.000005446 -0.000005201 0.000016024 13 1 0.000013024 -0.000002303 0.000029851 14 1 0.000005144 0.000001017 -0.000015594 15 16 0.000350572 0.000007479 0.000183869 16 8 -0.000260370 0.000190652 0.000311479 17 8 -0.000010160 -0.000107285 -0.000219080 18 1 0.000002016 -0.000004321 -0.000013852 19 1 -0.000011457 -0.000027673 -0.000056066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350572 RMS 0.000101603 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 = 0.000000035 at pt 21 Maximum DWI gradient std dev = 0.060632589 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 13.71746 # 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 -2.994919 -1.057615 -0.168301 2 6 0 -1.707792 -1.556519 0.040086 3 6 0 -0.634615 -0.675138 0.248855 4 6 0 -0.866916 0.714786 0.234738 5 6 0 -2.160170 1.207060 0.021959 6 6 0 -3.223572 0.322955 -0.173776 7 1 0 0.837430 -2.263417 0.255516 8 1 0 -3.824140 -1.745978 -0.326940 9 1 0 -1.538547 -2.631564 0.045922 10 6 0 0.731705 -1.191259 0.503349 11 6 0 0.303384 1.643680 0.393111 12 1 0 -2.338094 2.281756 0.005279 13 1 0 -4.228847 0.707948 -0.335394 14 1 0 0.713351 1.639098 1.421085 15 16 0 2.009097 -0.270490 -0.454136 16 8 0 3.163384 -0.250922 0.445613 17 8 0 1.325331 1.264222 -0.536402 18 1 0 0.079361 2.688736 0.098344 19 1 0 0.975579 -1.127949 1.586232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396075 0.000000 3 C 2.427209 1.404324 0.000000 4 C 2.798614 2.429771 1.409273 0.000000 5 C 2.421106 2.800418 2.433407 1.400040 0.000000 6 C 1.399387 2.423994 2.806689 2.423683 1.396702 7 H 4.039861 2.650335 2.165547 3.431460 4.591771 8 H 1.089320 2.156277 3.413402 3.887932 3.407486 9 H 2.155047 1.088302 2.164689 3.418303 3.888705 10 C 3.789023 2.509815 1.482558 2.502149 3.787692 11 C 4.300113 3.796146 2.505507 1.502507 2.529325 12 H 3.407777 3.889839 3.421168 2.161576 1.089453 13 H 2.160488 3.409474 3.895225 3.409938 2.157832 14 H 4.852800 4.240408 2.923494 2.181517 3.225109 15 S 5.073603 3.964012 2.765348 3.117173 4.448888 16 O 6.241181 5.059387 3.826678 4.149744 5.535830 17 O 4.918433 4.181956 2.866903 2.387988 3.530404 18 H 4.853601 4.606463 3.442101 2.193291 2.686391 19 H 4.341450 3.126455 2.141574 2.935473 4.210955 6 7 8 9 10 6 C 0.000000 7 H 4.833771 0.000000 8 H 2.159774 4.726229 0.000000 9 H 3.408336 2.413448 2.479360 0.000000 10 C 4.289004 1.105496 4.663991 2.727226 0.000000 11 C 3.808555 3.945826 5.389314 4.668079 2.869231 12 H 2.157090 5.550240 4.305966 4.978117 4.661928 13 H 1.088540 5.902995 2.487088 4.305282 5.377504 14 H 4.446928 4.074747 5.924791 5.020027 2.975482 15 S 5.273671 2.418298 6.018297 4.290747 1.842913 16 O 6.442529 3.081612 7.187317 5.285392 2.607802 17 O 4.659399 3.648207 5.968436 4.870118 2.731824 18 H 4.071896 5.012304 5.923249 5.561112 3.955242 19 H 4.778663 1.754759 5.203796 3.309720 1.111809 11 12 13 14 15 11 C 0.000000 12 H 2.744988 0.000000 13 H 4.684808 2.483522 0.000000 14 H 1.106717 3.424737 5.327061 0.000000 15 S 2.700246 5.061925 6.315330 2.973539 0.000000 16 O 3.431016 6.072446 7.494964 3.244439 1.463662 17 O 1.432606 3.840504 5.585583 2.084899 1.682155 18 H 1.108700 2.453239 4.761545 1.803697 3.575770 19 H 3.091490 5.010582 5.843733 2.784347 2.442642 16 17 18 19 16 O 0.000000 17 O 2.576519 0.000000 18 H 4.274737 1.996142 0.000000 19 H 2.618526 3.217201 4.193340 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4162632 0.6910793 0.5688149 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0634848548 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo irc.chk" B after Tr= -0.000116 -0.000165 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788297690723E-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=9.77D-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=7.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.83D-07 Max=4.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.32D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.04D-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 -0.000021670 0.000027412 0.000077849 2 6 -0.000056500 0.000018563 -0.000065058 3 6 -0.000000960 -0.000018852 -0.000105668 4 6 -0.000011300 -0.000012369 -0.000048317 5 6 0.000018081 -0.000009478 0.000096138 6 6 -0.000022773 0.000023503 0.000159327 7 1 -0.000004672 0.000038627 -0.000023626 8 1 0.000000006 0.000004615 0.000010768 9 1 -0.000008109 0.000006721 -0.000011099 10 6 0.000018453 -0.000094031 -0.000173347 11 6 0.000020119 -0.000025327 -0.000117805 12 1 0.000005428 -0.000005272 0.000013480 13 1 0.000013914 -0.000003046 0.000025735 14 1 0.000003989 0.000001170 -0.000013593 15 16 0.000305326 0.000007859 0.000177788 16 8 -0.000247246 0.000159637 0.000248481 17 8 -0.000002593 -0.000091642 -0.000182528 18 1 0.000001707 -0.000004045 -0.000012132 19 1 -0.000011201 -0.000024045 -0.000056393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000305326 RMS 0.000088082 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 = 0.000000036 at pt 21 Maximum DWI gradient std dev = 0.072596945 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 13.98665 # 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 -2.998157 -1.055751 -0.162842 2 6 0 -1.710156 -1.556226 0.035705 3 6 0 -0.634647 -0.676589 0.240910 4 6 0 -0.865811 0.713463 0.231496 5 6 0 -2.160147 1.207414 0.028647 6 6 0 -3.225731 0.325028 -0.162295 7 1 0 0.834683 -2.266680 0.229314 8 1 0 -3.828941 -1.742948 -0.318275 9 1 0 -1.541899 -2.631451 0.037097 10 6 0 0.731150 -1.197232 0.489794 11 6 0 0.305104 1.642378 0.384708 12 1 0 -2.337133 2.282330 0.016218 13 1 0 -4.231769 0.711390 -0.315618 14 1 0 0.717564 1.640403 1.411726 15 16 0 2.015245 -0.270201 -0.452227 16 8 0 3.156614 -0.242298 0.464016 17 8 0 1.324589 1.260135 -0.546450 18 1 0 0.080462 2.686707 0.087834 19 1 0 0.972822 -1.147261 1.574073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396009 0.000000 3 C 2.427542 1.404489 0.000000 4 C 2.798663 2.429555 1.409173 0.000000 5 C 2.420918 2.800044 2.433449 1.400158 0.000000 6 C 1.399407 2.423899 2.807050 2.423877 1.396615 7 H 4.038663 2.649233 2.165053 3.431171 4.591145 8 H 1.089313 2.156251 3.413697 3.887974 3.407325 9 H 2.154877 1.088311 2.164748 3.418089 3.888340 10 C 3.788625 2.508993 1.482705 2.503549 3.788744 11 C 4.300144 3.796596 2.506275 1.502464 2.528524 12 H 3.407608 3.889471 3.421132 2.161591 1.089459 13 H 2.160538 3.409405 3.895574 3.410134 2.157817 14 H 4.853359 4.243312 2.927069 2.181568 3.222051 15 S 5.082817 3.971215 2.769028 3.120185 4.455164 16 O 6.239860 5.059180 3.822570 4.140947 5.528034 17 O 4.919006 4.180965 2.865212 2.387866 3.532267 18 H 4.852496 4.605595 3.441885 2.193117 2.685543 19 H 4.335195 3.119647 2.140750 2.940302 4.212877 6 7 8 9 10 6 C 0.000000 7 H 4.832936 0.000000 8 H 2.159795 4.724779 0.000000 9 H 3.408198 2.412084 2.479171 0.000000 10 C 4.289453 1.105572 4.663176 2.725559 0.000000 11 C 3.808073 3.947827 5.389336 4.668819 2.873316 12 H 2.156966 5.549714 4.305837 4.977758 4.663259 13 H 1.088529 5.902100 2.487177 4.305159 5.377926 14 H 4.444923 4.083762 5.925426 5.024293 2.983675 15 S 5.282631 2.417469 6.028386 4.297466 1.842740 16 O 6.438047 3.089429 7.187621 5.288320 2.606806 17 O 4.661268 3.644207 5.969041 4.868442 2.732147 18 H 4.070750 5.012475 5.922009 5.560345 3.958529 19 H 4.776030 1.755152 5.195455 3.299839 1.112008 11 12 13 14 15 11 C 0.000000 12 H 2.743490 0.000000 13 H 4.684059 2.483467 0.000000 14 H 1.106750 3.419165 5.323785 0.000000 15 S 2.698703 5.067351 6.325137 2.967946 0.000000 16 O 3.418977 6.062634 7.490364 3.223613 1.463900 17 O 1.432660 3.843136 5.588159 2.085075 1.681609 18 H 1.108702 2.452227 4.760251 1.803702 3.574682 19 H 3.105241 5.014460 5.840657 2.804030 2.441674 16 17 18 19 16 O 0.000000 17 O 2.575783 0.000000 18 H 4.264187 1.996315 0.000000 19 H 2.611538 3.227369 4.207674 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4185913 0.6905633 0.5684863 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0666584977 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mwc14\Y3\Y3C TS\Exercise\Ex 3 161102\d-a exo 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788701438053E-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=7.74D-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=2.22D-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 -0.000012686 0.000021862 0.000067012 2 6 -0.000050319 0.000018036 -0.000052744 3 6 -0.000000002 -0.000016189 -0.000087170 4 6 -0.000013217 -0.000009268 -0.000042097 5 6 0.000019415 -0.000011170 0.000078833 6 6 -0.000015519 0.000018317 0.000132586 7 1 -0.000004176 0.000041868 -0.000018167 8 1 0.000001242 0.000003985 0.000009363 9 1 -0.000007384 0.000006523 -0.000009052 10 6 0.000020320 -0.000081482 -0.000144021 11 6 0.000015565 -0.000021034 -0.000099105 12 1 0.000005341 -0.000005300 0.000011048 13 1 0.000014679 -0.000003717 0.000021727 14 1 0.000002929 0.000001228 -0.000011658 15 16 0.000261825 0.000007525 0.000170973 16 8 -0.000232030 0.000129731 0.000187624 17 8 0.000003550 -0.000076811 -0.000148009 18 1 0.000001436 -0.000003799 -0.000010351 19 1 -0.000010969 -0.000020305 -0.000056791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261825 RMS 0.000075237 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 = 0.000000035 at pt 29 Maximum DWI gradient std dev = 0.088917164 at pt 285 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 14.25583 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001362 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 -0.07514 -14.25583 2 -0.07510 -13.98665 3 -0.07505 -13.71746 4 -0.07500 -13.44828 5 -0.07493 -13.17910 6 -0.07486 -12.90991 7 -0.07478 -12.64073 8 -0.07470 -12.37154 9 -0.07460 -12.10236 10 -0.07450 -11.83318 11 -0.07438 -11.56399 12 -0.07426 -11.29481 13 -0.07413 -11.02563 14 -0.07399 -10.75645 15 -0.07385 -10.48728 16 -0.07369 -10.21811 17 -0.07353 -9.94895 18 -0.07336 -9.67979 19 -0.07317 -9.41064 20 -0.07298 -9.14150 21 -0.07278 -8.87237 22 -0.07256 -8.60325 23 -0.07233 -8.33414 24 -0.07209 -8.06504 25 -0.07183 -7.79596 26 -0.07155 -7.52691 27 -0.07125 -7.25791 28 -0.07092 -6.98899 29 -0.07055 -6.72017 30 -0.07014 -6.45143 31 -0.06966 -6.18270 32 -0.06910 -5.91393 33 -0.06844 -5.64511 34 -0.06765 -5.37628 35 -0.06672 -5.10756 36 -0.06560 -4.83909 37 -0.06423 -4.57094 38 -0.06248 -4.30280 39 -0.06024 -4.03472 40 -0.05733 -3.76674 41 -0.05357 -3.49834 42 -0.04886 -3.22950 43 -0.04333 -2.96046 44 -0.03720 -2.69134 45 -0.03076 -2.42219 46 -0.02432 -2.15303 47 -0.01822 -1.88386 48 -0.01276 -1.61470 49 -0.00821 -1.34554 50 -0.00473 -1.07640 51 -0.00234 -0.80727 52 -0.00090 -0.53817 53 -0.00019 -0.26913 54 0.00000 0.00000 55 -0.00015 0.26909 56 -0.00051 0.53818 57 -0.00099 0.80730 58 -0.00153 1.07644 59 -0.00208 1.34558 60 -0.00263 1.61473 61 -0.00316 1.88388 62 -0.00366 2.15303 63 -0.00412 2.42219 64 -0.00455 2.69135 65 -0.00495 2.96051 66 -0.00531 3.22967 67 -0.00565 3.49884 68 -0.00595 3.76801 69 -0.00624 4.03719 70 -0.00650 4.30636 71 -0.00673 4.57554 72 -0.00695 4.84472 73 -0.00716 5.11390 74 -0.00735 5.38308 75 -0.00752 5.65226 76 -0.00769 5.92144 77 -0.00784 6.19063 78 -0.00798 6.45981 79 -0.00811 6.72900 80 -0.00823 6.99818 81 -0.00835 7.26736 82 -0.00846 7.53654 83 -0.00856 7.80572 84 -0.00865 8.07490 85 -0.00874 8.34407 86 -0.00882 8.61324 87 -0.00890 8.88240 88 -0.00897 9.15157 89 -0.00904 9.42073 90 -0.00910 9.68989 91 -0.00917 9.95905 92 -0.00922 10.22821 93 -0.00928 10.49737 94 -0.00933 10.76654 95 -0.00938 11.03570 96 -0.00943 11.30487 97 -0.00948 11.57403 98 -0.00952 11.84319 99 -0.00956 12.11235 -------------------------------------------------------------------------- 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 -2.998157 -1.055751 -0.162842 2 6 0 -1.710156 -1.556226 0.035705 3 6 0 -0.634647 -0.676589 0.240910 4 6 0 -0.865811 0.713463 0.231496 5 6 0 -2.160147 1.207414 0.028647 6 6 0 -3.225731 0.325028 -0.162295 7 1 0 0.834683 -2.266680 0.229314 8 1 0 -3.828941 -1.742948 -0.318275 9 1 0 -1.541899 -2.631451 0.037097 10 6 0 0.731150 -1.197232 0.489794 11 6 0 0.305104 1.642378 0.384708 12 1 0 -2.337133 2.282330 0.016218 13 1 0 -4.231769 0.711390 -0.315618 14 1 0 0.717564 1.640403 1.411726 15 16 0 2.015245 -0.270201 -0.452227 16 8 0 3.156614 -0.242298 0.464016 17 8 0 1.324589 1.260135 -0.546450 18 1 0 0.080462 2.686707 0.087834 19 1 0 0.972822 -1.147261 1.574073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396009 0.000000 3 C 2.427542 1.404489 0.000000 4 C 2.798663 2.429555 1.409173 0.000000 5 C 2.420918 2.800044 2.433449 1.400158 0.000000 6 C 1.399407 2.423899 2.807050 2.423877 1.396615 7 H 4.038663 2.649233 2.165053 3.431171 4.591145 8 H 1.089313 2.156251 3.413697 3.887974 3.407325 9 H 2.154877 1.088311 2.164748 3.418089 3.888340 10 C 3.788625 2.508993 1.482705 2.503549 3.788744 11 C 4.300144 3.796596 2.506275 1.502464 2.528524 12 H 3.407608 3.889471 3.421132 2.161591 1.089459 13 H 2.160538 3.409405 3.895574 3.410134 2.157817 14 H 4.853359 4.243312 2.927069 2.181568 3.222051 15 S 5.082817 3.971215 2.769028 3.120185 4.455164 16 O 6.239860 5.059180 3.822570 4.140947 5.528034 17 O 4.919006 4.180965 2.865212 2.387866 3.532267 18 H 4.852496 4.605595 3.441885 2.193117 2.685543 19 H 4.335195 3.119647 2.140750 2.940302 4.212877 6 7 8 9 10 6 C 0.000000 7 H 4.832936 0.000000 8 H 2.159795 4.724779 0.000000 9 H 3.408198 2.412084 2.479171 0.000000 10 C 4.289453 1.105572 4.663176 2.725559 0.000000 11 C 3.808073 3.947827 5.389336 4.668819 2.873316 12 H 2.156966 5.549714 4.305837 4.977758 4.663259 13 H 1.088529 5.902100 2.487177 4.305159 5.377926 14 H 4.444923 4.083762 5.925426 5.024293 2.983675 15 S 5.282631 2.417469 6.028386 4.297466 1.842740 16 O 6.438047 3.089429 7.187621 5.288320 2.606806 17 O 4.661268 3.644207 5.969041 4.868442 2.732147 18 H 4.070750 5.012475 5.922009 5.560345 3.958529 19 H 4.776030 1.755152 5.195455 3.299839 1.112008 11 12 13 14 15 11 C 0.000000 12 H 2.743490 0.000000 13 H 4.684059 2.483467 0.000000 14 H 1.106750 3.419165 5.323785 0.000000 15 S 2.698703 5.067351 6.325137 2.967946 0.000000 16 O 3.418977 6.062634 7.490364 3.223613 1.463900 17 O 1.432660 3.843136 5.588159 2.085075 1.681609 18 H 1.108702 2.452227 4.760251 1.803702 3.574682 19 H 3.105241 5.014460 5.840657 2.804030 2.441674 16 17 18 19 16 O 0.000000 17 O 2.575783 0.000000 18 H 4.264187 1.996315 0.000000 19 H 2.611538 3.227369 4.207674 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4185913 0.6905633 0.5684863 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.15976 -1.11230 -1.07154 -1.00409 -0.98266 Alpha occ. eigenvalues -- -0.91675 -0.87084 -0.80670 -0.78776 -0.71688 Alpha occ. eigenvalues -- -0.65353 -0.62150 -0.61065 -0.58661 -0.56317 Alpha occ. eigenvalues -- -0.54453 -0.53554 -0.52746 -0.51854 -0.49440 Alpha occ. eigenvalues -- -0.47644 -0.46801 -0.45628 -0.44899 -0.40694 Alpha occ. eigenvalues -- -0.39926 -0.36632 -0.35908 -0.32605 Alpha virt. eigenvalues -- -0.00520 -0.00222 0.01035 0.03074 0.04479 Alpha virt. eigenvalues -- 0.08332 0.11278 0.12337 0.13329 0.15698 Alpha virt. eigenvalues -- 0.16407 0.16872 0.17351 0.17571 0.18314 Alpha virt. eigenvalues -- 0.19026 0.19521 0.19905 0.20428 0.20776 Alpha virt. eigenvalues -- 0.20997 0.21368 0.21501 0.21778 0.22141 Alpha virt. eigenvalues -- 0.23001 0.23415 0.26621 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.110837 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.206672 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.907030 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.102358 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.123426 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167085 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.810684 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853985 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846065 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611400 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.018009 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850883 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 0.848977 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.863613 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.779395 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.699588 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.562171 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845721 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 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.792100 Mulliken charges: 1 1 C -0.110837 2 C -0.206672 3 C 0.092970 4 C -0.102358 5 C -0.123426 6 C -0.167085 7 H 0.189316 8 H 0.146015 9 H 0.153935 10 C -0.611400 11 C -0.018009 12 H 0.149117 13 H 0.151023 14 H 0.136387 15 S 1.220605 16 O -0.699588 17 O -0.562171 18 H 0.154279 19 H 0.207900 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035178 2 C -0.052738 3 C 0.092970 4 C -0.102358 5 C 0.025691 6 C -0.016062 10 C -0.214185 11 C 0.272658 15 S 1.220605 16 O -0.699588 17 O -0.562171 APT charges: 1 1 C -0.110837 2 C -0.206672 3 C 0.092970 4 C -0.102358 5 C -0.123426 6 C -0.167085 7 H 0.189316 8 H 0.146015 9 H 0.153935 10 C -0.611400 11 C -0.018009 12 H 0.149117 13 H 0.151023 14 H 0.136387 15 S 1.220605 16 O -0.699588 17 O -0.562171 18 H 0.154279 19 H 0.207900 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.035178 2 C -0.052738 3 C 0.092970 4 C -0.102358 5 C 0.025691 6 C -0.016062 10 C -0.214185 11 C 0.272658 15 S 1.220605 16 O -0.699588 17 O -0.562171 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0459 Y= -0.9974 Z= -0.6132 Tot= 4.2119 N-N= 3.410666584977D+02 E-N=-6.103374538191D+02 KE=-3.436848268174D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 107.396 -5.626 95.105 11.363 -2.421 30.588 This type of calculation cannot be archived. CONFIDENCE: THAT QUIET ASSURED FEELING YOU HAVE JUST BEFORE YOU FALL FLAT ON YOUR FACE. Job cpu time: 0 days 0 hours 5 minutes 13.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 02 13:26:21 2016.