Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7308. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 15-Dec-2017 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exo IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=100,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=100,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.52632 -0.10836 0. C 0.62682 -0.52399 0.57579 C 1.60772 0.42496 1.09749 C 1.3069 1.84683 0.96485 C 0.06185 2.22865 0.30765 C -0.81823 1.3028 -0.14185 H -1.26535 -0.81777 -0.37285 H 0.85548 -1.58312 0.6873 H -0.13563 3.29614 0.20298 H -1.75522 1.58411 -0.61718 O 3.65173 2.21783 -0.10291 S 4.17627 0.86273 -0.15265 O 5.44729 0.37997 0.28353 C 2.23509 2.79714 1.3021 H 2.12551 3.83662 1.01566 H 3.05953 2.6242 1.9842 C 2.82394 -0.01291 1.55689 H 3.43951 0.56276 2.24031 H 3.08202 -1.0641 1.57684 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.526316 -0.108359 0.000000 2 6 0 0.626820 -0.523989 0.575792 3 6 0 1.607722 0.424956 1.097490 4 6 0 1.306900 1.846831 0.964850 5 6 0 0.061848 2.228647 0.307653 6 6 0 -0.818231 1.302802 -0.141852 7 1 0 -1.265354 -0.817765 -0.372853 8 1 0 0.855479 -1.583119 0.687303 9 1 0 -0.135628 3.296140 0.202981 10 1 0 -1.755225 1.584108 -0.617179 11 8 0 3.651730 2.217832 -0.102908 12 16 0 4.176269 0.862730 -0.152650 13 8 0 5.447289 0.379967 0.283532 14 6 0 2.235091 2.797136 1.302100 15 1 0 2.125514 3.836617 1.015657 16 1 0 3.059529 2.624203 1.984204 17 6 0 2.823940 -0.012907 1.556894 18 1 0 3.439513 0.562763 2.240312 19 1 0 3.082023 -1.064098 1.576840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354255 0.000000 3 C 2.458257 1.461107 0.000000 4 C 2.848576 2.496931 1.459389 0.000000 5 C 2.429441 2.822782 2.503372 1.458714 0.000000 6 C 1.448003 2.437283 2.862137 2.457018 1.354172 7 H 1.090162 2.136950 3.458443 3.937767 3.391929 8 H 2.134633 1.089255 2.183229 3.470644 3.911974 9 H 3.432849 3.913272 3.476077 2.182161 1.090639 10 H 2.180727 3.397262 3.948814 3.456653 2.138340 11 O 4.783077 4.138635 2.972092 2.603071 3.613299 12 S 4.804230 3.879717 2.889971 3.232729 4.359595 13 O 6.000234 4.913194 3.925153 4.445077 5.693959 14 C 4.214586 3.760842 2.462254 1.370531 2.456642 15 H 4.860720 4.631895 3.451700 2.152199 2.710268 16 H 4.925672 4.220523 2.780412 2.171428 3.457366 17 C 3.695571 2.459899 1.371846 2.471953 3.770188 18 H 4.604042 3.444256 2.163444 2.797083 4.233079 19 H 4.052156 2.705889 2.149563 3.463972 4.644832 6 7 8 9 10 6 C 0.000000 7 H 2.179469 0.000000 8 H 3.437636 2.491512 0.000000 9 H 2.135007 4.304890 5.002402 0.000000 10 H 1.087670 2.463466 4.306829 2.495358 0.000000 11 O 4.562822 5.784932 4.784421 3.949734 5.468203 12 S 5.013862 5.699457 4.208960 4.963911 5.993229 13 O 6.347387 6.850181 5.010135 6.299168 7.357815 14 C 3.693346 5.303404 4.633351 2.660334 4.591045 15 H 4.052861 5.923615 5.576230 2.462787 4.774943 16 H 4.615543 6.008950 4.923550 3.719312 5.570534 17 C 4.228739 4.592825 2.663943 4.641327 5.314678 18 H 4.934648 5.556101 3.700524 4.940010 6.016120 19 H 4.875254 4.770919 2.453193 5.590388 5.935123 11 12 13 14 15 11 O 0.000000 12 S 1.453932 0.000000 13 O 2.598291 1.427868 0.000000 14 C 2.077620 3.102643 4.147096 0.000000 15 H 2.490178 3.796649 4.849601 1.083779 0.000000 16 H 2.207233 2.985974 3.691921 1.083914 1.811192 17 C 2.901099 2.349058 2.942407 2.882361 3.949629 18 H 2.876625 2.521717 2.809549 2.706159 3.734233 19 H 3.730574 2.810903 3.058178 3.962563 5.024624 16 17 18 19 16 H 0.000000 17 C 2.681873 0.000000 18 H 2.111756 1.085074 0.000000 19 H 3.710797 1.082593 1.792950 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0112715 0.6908536 0.5919397 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3147097290 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.372778065241E-02 A.U. after 21 cycles NFock= 20 Conv=0.68D-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=7.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=8.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=5.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.85D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=9.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.30D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.53D-07 Max=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.49D-07 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.15D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.26D-09 Max=4.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16874 -1.10168 -1.08056 -1.01845 -0.99244 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74767 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61354 -0.59376 -0.56140 -0.54489 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44366 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40142 -0.38040 -0.34388 -0.31284 Alpha virt. eigenvalues -- -0.03883 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22268 0.23445 0.27922 0.28863 Alpha virt. eigenvalues -- 0.29452 0.29987 0.33107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055107 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259788 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795508 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142510 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069792 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221130 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858726 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839413 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856675 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.845514 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.638815 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.801854 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.633174 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.089205 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852237 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852398 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.543428 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821419 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.823307 Mulliken charges: 1 1 C -0.055107 2 C -0.259788 3 C 0.204492 4 C -0.142510 5 C -0.069792 6 C -0.221130 7 H 0.141274 8 H 0.160587 9 H 0.143325 10 H 0.154486 11 O -0.638815 12 S 1.198146 13 O -0.633174 14 C -0.089205 15 H 0.147763 16 H 0.147602 17 C -0.543428 18 H 0.178581 19 H 0.176693 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086167 2 C -0.099201 3 C 0.204492 4 C -0.142510 5 C 0.073533 6 C -0.066643 11 O -0.638815 12 S 1.198146 13 O -0.633174 14 C 0.206160 17 C -0.188154 APT charges: 1 1 C -0.055107 2 C -0.259788 3 C 0.204492 4 C -0.142510 5 C -0.069792 6 C -0.221130 7 H 0.141274 8 H 0.160587 9 H 0.143325 10 H 0.154486 11 O -0.638815 12 S 1.198146 13 O -0.633174 14 C -0.089205 15 H 0.147763 16 H 0.147602 17 C -0.543428 18 H 0.178581 19 H 0.176693 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.086167 2 C -0.099201 3 C 0.204492 4 C -0.142510 5 C 0.073533 6 C -0.066643 11 O -0.638815 12 S 1.198146 13 O -0.633174 14 C 0.206160 17 C -0.188154 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8207 Y= 0.5582 Z= -0.3801 Tot= 2.9005 N-N= 3.373147097290D+02 E-N=-6.031462193498D+02 KE=-3.430468520074D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.252 -14.940 106.600 18.817 -1.835 37.925 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000014 -0.000000955 -0.000000246 2 6 -0.000000204 -0.000000303 -0.000000126 3 6 0.000004232 -0.000002009 0.000001748 4 6 0.000000928 0.000002734 0.000003796 5 6 -0.000000696 0.000000099 -0.000001305 6 6 0.000000132 0.000001368 0.000000110 7 1 0.000000069 0.000000062 0.000000109 8 1 -0.000000151 -0.000000153 0.000000121 9 1 -0.000000057 -0.000000167 0.000000173 10 1 0.000000065 -0.000000044 0.000000139 11 8 0.000000465 -0.000001673 -0.000000396 12 16 0.000001614 0.000003914 -0.000004206 13 8 -0.000000248 -0.000000225 0.000001163 14 6 -0.000001441 -0.000002433 -0.000003100 15 1 0.000001023 0.000000222 -0.000000382 16 1 -0.000000957 -0.000000367 0.000001321 17 6 -0.000004362 0.000000664 0.000001073 18 1 -0.000000481 -0.000000555 0.000000289 19 1 0.000000055 -0.000000180 -0.000000280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004362 RMS 0.000001547 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 0.2693 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 -2.765853 -1.139813 -0.433579 2 6 0 -1.613997 -1.555149 0.141659 3 6 0 -0.631992 -0.606551 0.667692 4 6 0 -0.934265 0.819785 0.535283 5 6 0 -2.180845 1.198845 -0.125883 6 6 0 -3.058475 0.273105 -0.575732 7 1 0 -3.505415 -1.848230 -0.807117 8 1 0 -1.384650 -2.614252 0.252906 9 1 0 -2.378200 2.266389 -0.230918 10 1 0 -3.995362 0.552564 -1.052531 11 8 0 1.424272 1.184670 -0.548359 12 16 0 1.942509 -0.165604 -0.591592 13 8 0 3.208435 -0.653074 -0.150384 14 6 0 -0.021166 1.772432 0.884762 15 1 0 -0.134997 2.813683 0.607901 16 1 0 0.820880 1.596056 1.543973 17 6 0 0.573472 -1.047159 1.138246 18 1 0 1.201668 -0.464447 1.803894 19 1 0 0.834563 -2.097427 1.157644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352840 0.000000 3 C 2.459782 1.463176 0.000000 4 C 2.851917 2.501457 1.464013 0.000000 5 C 2.430274 2.824425 2.507620 1.461091 0.000000 6 C 1.449887 2.437966 2.864911 2.458756 1.352625 7 H 1.090109 2.136243 3.460259 3.940958 3.391641 8 H 2.133765 1.089346 2.183896 3.474937 3.913708 9 H 3.434175 3.914968 3.480018 2.182814 1.090703 10 H 2.181498 3.396976 3.951579 3.458739 2.137482 11 O 4.793072 4.148953 2.985879 2.621091 3.629815 12 S 4.810688 3.888088 2.899704 3.242941 4.368140 13 O 6.000769 4.914762 3.926868 4.449879 5.698644 14 C 4.213372 3.763258 2.465723 1.365072 2.452472 15 H 4.861709 4.635895 3.456672 2.149356 2.707699 16 H 4.925479 4.221990 2.780320 2.168084 3.457824 17 C 3.691925 2.456880 1.367004 2.474331 3.772110 18 H 4.604740 3.446829 2.161818 2.796576 4.234616 19 H 4.051174 2.705871 2.147917 3.467883 4.648176 6 7 8 9 10 6 C 0.000000 7 H 2.180219 0.000000 8 H 3.438773 2.491603 0.000000 9 H 2.134210 4.304963 5.004187 0.000000 10 H 1.087746 2.462537 4.306821 2.495487 0.000000 11 O 4.574574 5.793726 4.792064 3.966067 5.479615 12 S 5.020215 5.705923 4.216519 4.971238 5.998878 13 O 6.349244 6.850948 5.010518 6.303987 7.359493 14 C 3.688668 5.302041 4.636952 2.654119 4.586438 15 H 4.049969 5.924139 5.581230 2.456646 4.772013 16 H 4.614406 6.008956 4.925231 3.719368 5.570179 17 C 4.227512 4.589496 2.659670 4.643983 5.313461 18 H 4.935121 5.557775 3.703547 4.940990 6.016860 19 H 4.876450 4.770514 2.451645 5.594001 5.935950 11 12 13 14 15 11 O 0.000000 12 S 1.446955 0.000000 13 O 2.592089 1.426486 0.000000 14 C 2.118630 3.129158 4.169525 0.000000 15 H 2.534156 3.825045 4.875648 1.083426 0.000000 16 H 2.216117 2.986995 3.691863 1.083840 1.809019 17 C 2.923962 2.375655 2.959544 2.892740 3.960972 18 H 2.881360 2.525174 2.807471 2.709937 3.736738 19 H 3.745713 2.831839 3.071215 3.972726 5.035997 16 17 18 19 16 H 0.000000 17 C 2.685593 0.000000 18 H 2.111452 1.085021 0.000000 19 H 3.713657 1.082409 1.794165 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9973243 0.6881955 0.5905198 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9614997654 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.chk" B after Tr= -4.232910 -1.946918 -0.818116 Rot= 1.000000 -0.000041 0.000020 -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) = -0.387213780118E-02 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-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=8.34D-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=6.05D-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=9.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.05D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.74D-07 Max=5.02D-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=4.78D-09 Max=4.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000077800 0.000008024 -0.000124119 2 6 0.000055458 -0.000053907 -0.000016252 3 6 -0.000383039 0.000070844 0.000137398 4 6 -0.000483715 -0.000068990 0.000213154 5 6 -0.000125718 0.000081613 0.000058558 6 6 -0.000090026 -0.000128361 -0.000125409 7 1 0.000001668 -0.000001216 -0.000015517 8 1 -0.000000720 -0.000007405 -0.000016396 9 1 -0.000022656 0.000002162 -0.000011563 10 1 0.000001285 -0.000012147 -0.000024724 11 8 0.001260314 0.000164944 -0.001506784 12 16 0.001740080 0.000023380 -0.001571127 13 8 0.000160241 -0.000419401 -0.000113833 14 6 -0.000922195 0.000623313 0.001402635 15 1 -0.000206073 0.000050054 0.000265778 16 1 -0.000165288 0.000089359 -0.000070838 17 6 -0.000572456 -0.000326329 0.001382055 18 1 -0.000081346 -0.000062414 -0.000019247 19 1 -0.000088014 -0.000033523 0.000156232 ------------------------------------------------------------------- Cartesian Forces: Max 0.001740080 RMS 0.000528136 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 = 0.000003301 at pt 18 Maximum DWI gradient std dev = 0.070942103 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 = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 0.26917 # 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 -2.765705 -1.140913 -0.434665 2 6 0 -1.614850 -1.555869 0.140594 3 6 0 -0.632773 -0.607356 0.670779 4 6 0 -0.936517 0.822364 0.538774 5 6 0 -2.183913 1.199126 -0.125962 6 6 0 -3.059097 0.273162 -0.576966 7 1 0 -3.505197 -1.848740 -0.809312 8 1 0 -1.384655 -2.614935 0.251109 9 1 0 -2.381403 2.266630 -0.231604 10 1 0 -3.995491 0.551105 -1.055772 11 8 0 1.436156 1.183155 -0.560957 12 16 0 1.949350 -0.164023 -0.598197 13 8 0 3.209867 -0.656801 -0.151413 14 6 0 -0.036383 1.777547 0.899988 15 1 0 -0.157474 2.820944 0.635521 16 1 0 0.819720 1.599143 1.539415 17 6 0 0.563192 -1.050425 1.153048 18 1 0 1.201322 -0.462064 1.803386 19 1 0 0.825365 -2.100208 1.174189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351879 0.000000 3 C 2.460911 1.464666 0.000000 4 C 2.854464 2.504930 1.467578 0.000000 5 C 2.430959 2.825753 2.510818 1.462813 0.000000 6 C 1.451185 2.438462 2.866920 2.460050 1.351577 7 H 1.090058 2.135768 3.461578 3.943380 3.391496 8 H 2.133149 1.089415 2.184450 3.478304 3.915106 9 H 3.435153 3.916329 3.483073 2.183365 1.090747 10 H 2.181989 3.396776 3.953591 3.460272 2.136889 11 O 4.803424 4.159695 3.000595 2.639916 3.646145 12 S 4.817966 3.896994 2.911048 3.254825 4.377789 13 O 6.001837 4.916450 3.929927 4.456095 5.704206 14 C 4.212826 3.765621 2.469004 1.361283 2.449291 15 H 4.862559 4.639546 3.461271 2.147229 2.704923 16 H 4.925462 4.223498 2.780810 2.165419 3.457645 17 C 3.689251 2.454466 1.363534 2.476650 3.773981 18 H 4.605106 3.448494 2.160512 2.796311 4.235770 19 H 4.050239 2.705416 2.146671 3.471225 4.650995 6 7 8 9 10 6 C 0.000000 7 H 2.180701 0.000000 8 H 3.439560 2.491635 0.000000 9 H 2.133649 4.304989 5.005617 0.000000 10 H 1.087815 2.461785 4.306764 2.495508 0.000000 11 O 4.586463 5.802675 4.800200 3.981978 5.490639 12 S 5.027536 5.712698 4.224202 4.979747 6.005157 13 O 6.351837 6.851688 5.010583 6.309927 7.361663 14 C 3.685291 5.301352 4.640342 2.649305 4.582978 15 H 4.047312 5.924588 5.585922 2.450516 4.768964 16 H 4.613298 6.009103 4.927216 3.718768 5.569528 17 C 4.226797 4.586932 2.656180 4.646585 5.312756 18 H 4.935363 5.558811 3.705630 4.941950 6.017322 19 H 4.877343 4.769830 2.449737 5.597222 5.936568 11 12 13 14 15 11 O 0.000000 12 S 1.442096 0.000000 13 O 2.588284 1.425254 0.000000 14 C 2.157784 3.155532 4.191614 0.000000 15 H 2.579451 3.856266 4.904381 1.083182 0.000000 16 H 2.228138 2.992357 3.696076 1.083332 1.806857 17 C 2.947670 2.402915 2.976818 2.901888 3.971737 18 H 2.889984 2.532977 2.809522 2.713651 3.740104 19 H 3.763544 2.855434 3.086501 3.981806 5.047164 16 17 18 19 16 H 0.000000 17 C 2.689851 0.000000 18 H 2.112788 1.084582 0.000000 19 H 3.717340 1.082231 1.794644 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9828676 0.6852940 0.5889671 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5788052904 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.chk" B after Tr= -0.000381 0.000090 0.000336 Rot= 1.000000 -0.000050 0.000036 -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) = -0.422951370285E-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=8.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=4.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.34D-05 Max=6.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.50D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.83D-06 Max=1.98D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.02D-07 Max=9.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.31D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.37D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043497 -0.000073674 -0.000187632 2 6 -0.000023022 -0.000080368 -0.000084348 3 6 -0.000354453 0.000025538 0.000338776 4 6 -0.000534986 0.000119638 0.000422827 5 6 -0.000333098 0.000067086 0.000062762 6 6 -0.000119383 -0.000100022 -0.000189059 7 1 0.000004267 -0.000005099 -0.000028217 8 1 0.000000503 -0.000007805 -0.000022954 9 1 -0.000038649 0.000001837 -0.000009274 10 1 0.000001100 -0.000018462 -0.000039048 11 8 0.002052890 -0.000005750 -0.002300779 12 16 0.002648583 0.000337359 -0.002447340 13 8 0.000259214 -0.000714842 -0.000191199 14 6 -0.001749023 0.000803431 0.002083547 15 1 -0.000285436 0.000048158 0.000368987 16 1 -0.000129850 0.000087231 -0.000062394 17 6 -0.001164053 -0.000417520 0.002061538 18 1 -0.000065646 -0.000028343 -0.000001050 19 1 -0.000125462 -0.000038395 0.000224859 ------------------------------------------------------------------- Cartesian Forces: Max 0.002648583 RMS 0.000820232 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 = 0.000002064 at pt 14 Maximum DWI gradient std dev = 0.038866629 at pt 25 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 0.53833 # 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 -2.765589 -1.141971 -0.435966 2 6 0 -1.615660 -1.556453 0.139623 3 6 0 -0.633965 -0.607881 0.673924 4 6 0 -0.939208 0.824687 0.542396 5 6 0 -2.187149 1.199319 -0.125735 6 6 0 -3.059839 0.273022 -0.578307 7 1 0 -3.504713 -1.849389 -0.811970 8 1 0 -1.384499 -2.615461 0.249246 9 1 0 -2.384918 2.266750 -0.231971 10 1 0 -3.995583 0.549572 -1.059324 11 8 0 1.447831 1.182146 -0.573513 12 16 0 1.956500 -0.162527 -0.604980 13 8 0 3.211432 -0.660979 -0.152469 14 6 0 -0.051093 1.782375 0.914988 15 1 0 -0.180470 2.827834 0.663807 16 1 0 0.817462 1.602639 1.536314 17 6 0 0.553074 -1.053172 1.167917 18 1 0 1.199937 -0.459800 1.804253 19 1 0 0.815494 -2.102666 1.191894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351087 0.000000 3 C 2.461896 1.465943 0.000000 4 C 2.856678 2.507915 1.470620 0.000000 5 C 2.431559 2.826888 2.513525 1.464277 0.000000 6 C 1.452256 2.438863 2.868612 2.461176 1.350717 7 H 1.090011 2.135384 3.462718 3.945480 3.391389 8 H 2.132627 1.089472 2.184956 3.481212 3.916300 9 H 3.435972 3.917489 3.485682 2.183865 1.090782 10 H 2.182379 3.396594 3.955290 3.461593 2.136397 11 O 4.813871 4.170547 3.015654 2.659132 3.662497 12 S 4.825557 3.906121 2.923088 3.267443 4.387952 13 O 6.003042 4.918130 3.933551 4.462942 5.710175 14 C 4.212525 3.767868 2.472079 1.358211 2.446588 15 H 4.863301 4.642898 3.465529 2.145465 2.702258 16 H 4.925548 4.225007 2.781502 2.163092 3.457276 17 C 3.686985 2.452364 1.360653 2.478817 3.775722 18 H 4.605360 3.449816 2.159345 2.796092 4.236731 19 H 4.049323 2.704835 2.145602 3.474222 4.653506 6 7 8 9 10 6 C 0.000000 7 H 2.181086 0.000000 8 H 3.440194 2.491656 0.000000 9 H 2.133171 4.304990 5.006834 0.000000 10 H 1.087876 2.461128 4.306686 2.495487 0.000000 11 O 4.598437 5.811606 4.808414 3.997872 5.501538 12 S 5.035282 5.719545 4.231886 4.988830 6.011722 13 O 6.354725 6.852289 5.010386 6.316411 7.364027 14 C 3.682476 5.300904 4.643506 2.645160 4.580034 15 H 4.044833 5.924941 5.590260 2.444754 4.765999 16 H 4.612262 6.009337 4.929254 3.717944 5.568814 17 C 4.226255 4.584708 2.653092 4.649018 5.312220 18 H 4.935516 5.559615 3.707322 4.942820 6.017669 19 H 4.878084 4.769047 2.447757 5.600162 5.937071 11 12 13 14 15 11 O 0.000000 12 S 1.438012 0.000000 13 O 2.585474 1.424105 0.000000 14 C 2.196061 3.181725 4.213492 0.000000 15 H 2.624998 3.888279 4.933874 1.082965 0.000000 16 H 2.241774 2.999726 3.702303 1.082931 1.805059 17 C 2.971500 2.430229 2.994011 2.910210 3.981761 18 H 2.900209 2.542668 2.813423 2.717208 3.743618 19 H 3.782393 2.880067 3.102627 3.990137 5.057731 16 17 18 19 16 H 0.000000 17 C 2.694243 0.000000 18 H 2.114647 1.084180 0.000000 19 H 3.721278 1.082070 1.794934 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9684465 0.6822927 0.5873684 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1888588329 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.chk" B after Tr= -0.000415 0.000091 0.000381 Rot= 1.000000 -0.000052 0.000043 -0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.470639300835E-02 A.U. after 15 cycles NFock= 14 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=1.42D-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=9.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.56D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.07D-06 Max=8.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.41D-08 Max=8.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.92D-08 Max=1.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.95D-09 Max=2.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030961 -0.000112573 -0.000254369 2 6 -0.000059140 -0.000075346 -0.000106446 3 6 -0.000397158 0.000033863 0.000456892 4 6 -0.000627568 0.000191420 0.000556644 5 6 -0.000471718 0.000047984 0.000109764 6 6 -0.000154198 -0.000113525 -0.000239047 7 1 0.000009110 -0.000008881 -0.000040700 8 1 0.000003006 -0.000006199 -0.000027106 9 1 -0.000051377 0.000000176 -0.000003829 10 1 0.000001334 -0.000022806 -0.000050578 11 8 0.002433630 0.000010565 -0.002718390 12 16 0.003260902 0.000467801 -0.002991651 13 8 0.000339899 -0.000963364 -0.000236638 14 6 -0.002116521 0.000856419 0.002420506 15 1 -0.000329380 0.000044322 0.000427513 16 1 -0.000128688 0.000088737 -0.000041880 17 6 -0.001456799 -0.000391458 0.002443731 18 1 -0.000072253 -0.000012399 0.000022697 19 1 -0.000152119 -0.000034737 0.000272888 ------------------------------------------------------------------- Cartesian Forces: Max 0.003260902 RMS 0.000986785 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 = 0.000001377 at pt 14 Maximum DWI gradient std dev = 0.021722958 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 = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 0.80752 # 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 -2.765481 -1.143010 -0.437539 2 6 0 -1.616441 -1.556890 0.138753 3 6 0 -0.635590 -0.608119 0.677199 4 6 0 -0.942383 0.826787 0.546201 5 6 0 -2.190636 1.199412 -0.125152 6 6 0 -3.060726 0.272677 -0.579766 7 1 0 -3.503896 -1.850210 -0.815208 8 1 0 -1.384175 -2.615811 0.247352 9 1 0 -2.388871 2.266737 -0.231865 10 1 0 -3.995670 0.547937 -1.063197 11 8 0 1.459306 1.181614 -0.585981 12 16 0 1.964001 -0.161069 -0.611957 13 8 0 3.213117 -0.665697 -0.153575 14 6 0 -0.065260 1.786819 0.929700 15 1 0 -0.203483 2.834168 0.692273 16 1 0 0.814076 1.606293 1.534801 17 6 0 0.543099 -1.055275 1.182847 18 1 0 1.197487 -0.457428 1.806490 19 1 0 0.805112 -2.104621 1.210627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350445 0.000000 3 C 2.462760 1.467024 0.000000 4 C 2.858589 2.510436 1.473172 0.000000 5 C 2.432072 2.827817 2.515771 1.465503 0.000000 6 C 1.453123 2.439169 2.870026 2.462157 1.350025 7 H 1.089964 2.135080 3.463705 3.947290 3.391316 8 H 2.132188 1.089520 2.185401 3.483673 3.917278 9 H 3.436642 3.918435 3.487863 2.184301 1.090810 10 H 2.182685 3.396426 3.956713 3.462727 2.136000 11 O 4.824390 4.181491 3.031065 2.678777 3.678961 12 S 4.833491 3.915539 2.935924 3.280892 4.398738 13 O 6.004340 4.919788 3.937772 4.470500 5.716641 14 C 4.212414 3.769900 2.474825 1.355757 2.444377 15 H 4.863975 4.645883 3.469335 2.144036 2.699886 16 H 4.925649 4.226357 2.782199 2.161043 3.456774 17 C 3.685112 2.450584 1.358284 2.480752 3.777271 18 H 4.605519 3.450849 2.158281 2.795815 4.237421 19 H 4.048491 2.704227 2.144688 3.476831 4.655689 6 7 8 9 10 6 C 0.000000 7 H 2.181395 0.000000 8 H 3.440685 2.491666 0.000000 9 H 2.132768 4.304976 5.007828 0.000000 10 H 1.087931 2.460579 4.306593 2.495433 0.000000 11 O 4.610520 5.820471 4.816666 4.013895 5.512353 12 S 5.043516 5.726466 4.239629 4.998620 6.018636 13 O 6.357931 6.852671 5.009868 6.323572 7.366609 14 C 3.680207 5.300651 4.646319 2.641727 4.577618 15 H 4.042667 5.925253 5.594128 2.439658 4.763319 16 H 4.611292 6.009562 4.931125 3.717010 5.568067 17 C 4.225851 4.582828 2.650436 4.651196 5.311819 18 H 4.935550 5.560229 3.708707 4.943474 6.017869 19 H 4.878704 4.768258 2.445852 5.602774 5.937495 11 12 13 14 15 11 O 0.000000 12 S 1.434639 0.000000 13 O 2.583678 1.423044 0.000000 14 C 2.233353 3.207628 4.235101 0.000000 15 H 2.670156 3.920516 4.963635 1.082783 0.000000 16 H 2.257075 3.009063 3.710518 1.082575 1.803596 17 C 2.995307 2.457618 3.011111 2.917478 3.990716 18 H 2.911860 2.554263 2.819219 2.720282 3.746839 19 H 3.801988 2.905551 3.119300 3.997470 5.067306 16 17 18 19 16 H 0.000000 17 C 2.698378 0.000000 18 H 2.116545 1.083779 0.000000 19 H 3.725057 1.081919 1.795064 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9541359 0.6791844 0.5857237 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.7932682540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.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) = -0.524240026459E-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=9.78D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=3.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=6.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=2.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.66D-06 Max=7.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.50D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.94D-08 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.53D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.48D-09 Max=2.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016817 -0.000134836 -0.000314072 2 6 -0.000078258 -0.000057294 -0.000107843 3 6 -0.000442141 0.000056958 0.000535709 4 6 -0.000703735 0.000221098 0.000642710 5 6 -0.000571298 0.000025170 0.000166788 6 6 -0.000182521 -0.000132292 -0.000271488 7 1 0.000014955 -0.000012130 -0.000051925 8 1 0.000005795 -0.000003610 -0.000028483 9 1 -0.000061506 -0.000001779 0.000004185 10 1 0.000001285 -0.000025628 -0.000057885 11 8 0.002579670 0.000055254 -0.002875195 12 16 0.003613255 0.000539882 -0.003267281 13 8 0.000384033 -0.001149091 -0.000266251 14 6 -0.002242818 0.000824027 0.002522106 15 1 -0.000341422 0.000033695 0.000445288 16 1 -0.000127626 0.000085435 -0.000015198 17 6 -0.001585792 -0.000300604 0.002595192 18 1 -0.000079397 0.000001489 0.000045853 19 1 -0.000165665 -0.000025744 0.000297789 ------------------------------------------------------------------- Cartesian Forces: Max 0.003613255 RMS 0.001063205 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 = 0.000000925 at pt 33 Maximum DWI gradient std dev = 0.015050057 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 = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 1.07672 # 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 -2.765338 -1.144050 -0.439402 2 6 0 -1.617199 -1.557193 0.137986 3 6 0 -0.637622 -0.608092 0.680657 4 6 0 -0.946030 0.828714 0.550216 5 6 0 -2.194410 1.199410 -0.124211 6 6 0 -3.061754 0.272149 -0.581334 7 1 0 -3.502703 -1.851203 -0.819076 8 1 0 -1.383683 -2.615993 0.245477 9 1 0 -2.393322 2.266602 -0.231203 10 1 0 -3.995779 0.546184 -1.067336 11 8 0 1.470643 1.181454 -0.598333 12 16 0 1.971830 -0.159612 -0.619091 13 8 0 3.214877 -0.670947 -0.154744 14 6 0 -0.078944 1.790864 0.944102 15 1 0 -0.226130 2.839852 0.720424 16 1 0 0.809681 1.609944 1.534791 17 6 0 0.533257 -1.056704 1.197753 18 1 0 1.194106 -0.454796 1.809899 19 1 0 0.794434 -2.105984 1.230058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349921 0.000000 3 C 2.463526 1.467943 0.000000 4 C 2.860248 2.512559 1.475311 0.000000 5 C 2.432511 2.828565 2.517631 1.466533 0.000000 6 C 1.453832 2.439396 2.871212 2.463017 1.349466 7 H 1.089920 2.134839 3.464566 3.948859 3.391269 8 H 2.131818 1.089560 2.185786 3.485745 3.918067 9 H 3.437192 3.919194 3.489676 2.184672 1.090831 10 H 2.182929 3.396269 3.957910 3.463707 2.135678 11 O 4.834952 4.192508 3.046813 2.698870 3.695637 12 S 4.841712 3.925243 2.949529 3.295145 4.410149 13 O 6.005650 4.921391 3.942537 4.478739 5.723596 14 C 4.212424 3.771676 2.477199 1.353779 2.442603 15 H 4.864591 4.648474 3.472639 2.142873 2.697885 16 H 4.925717 4.227478 2.782789 2.159221 3.456211 17 C 3.683563 2.449093 1.356318 2.482418 3.778599 18 H 4.605608 3.451667 2.157293 2.795422 4.237832 19 H 4.047764 2.703658 2.143900 3.479059 4.657560 6 7 8 9 10 6 C 0.000000 7 H 2.181646 0.000000 8 H 3.441062 2.491671 0.000000 9 H 2.132425 4.304955 5.008626 0.000000 10 H 1.087978 2.460127 4.306494 2.495360 0.000000 11 O 4.622742 5.829229 4.824914 4.030206 5.523160 12 S 5.052209 5.733410 4.247442 5.009145 6.025897 13 O 6.361407 6.852753 5.009006 6.331425 7.369382 14 C 3.678397 5.300526 4.648743 2.638942 4.575665 15 H 4.040846 5.925537 5.597477 2.435351 4.761014 16 H 4.610390 6.009733 4.932720 3.716069 5.567325 17 C 4.225530 4.581245 2.648183 4.653079 5.311502 18 H 4.935462 5.560708 3.709877 4.943859 6.017919 19 H 4.879226 4.767521 2.444117 5.605050 5.937858 11 12 13 14 15 11 O 0.000000 12 S 1.431809 0.000000 13 O 2.582733 1.422057 0.000000 14 C 2.269737 3.233204 4.256434 0.000000 15 H 2.714488 3.952482 4.993211 1.082622 0.000000 16 H 2.273916 3.020121 3.720478 1.082266 1.802435 17 C 3.018935 2.484994 3.028060 2.923657 3.998457 18 H 2.924614 2.567485 2.826669 2.722728 3.749497 19 H 3.821978 2.931549 3.136168 4.003746 5.075684 16 17 18 19 16 H 0.000000 17 C 2.702040 0.000000 18 H 2.118164 1.083391 0.000000 19 H 3.728433 1.081778 1.795097 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9400191 0.6759825 0.5840405 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.3950096092 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.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) = -0.579786286863E-02 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-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=1.02D-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=2.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.32D-06 Max=6.64D-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=3.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.55D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.93D-09 Max=2.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000685 -0.000146722 -0.000365270 2 6 -0.000086342 -0.000035661 -0.000096848 3 6 -0.000483494 0.000084620 0.000588111 4 6 -0.000762781 0.000226568 0.000694685 5 6 -0.000641457 0.000003846 0.000223374 6 6 -0.000203753 -0.000150586 -0.000289179 7 1 0.000021157 -0.000014649 -0.000061645 8 1 0.000008371 -0.000000859 -0.000027776 9 1 -0.000069604 -0.000003602 0.000013340 10 1 0.000000858 -0.000027428 -0.000061516 11 8 0.002586149 0.000102799 -0.002864272 12 16 0.003774458 0.000574495 -0.003352333 13 8 0.000397733 -0.001277485 -0.000285852 14 6 -0.002223067 0.000747528 0.002478056 15 1 -0.000331757 0.000022010 0.000434324 16 1 -0.000126681 0.000078758 0.000011147 17 6 -0.001606625 -0.000182840 0.002593028 18 1 -0.000085412 0.000013441 0.000064496 19 1 -0.000168438 -0.000014234 0.000304133 ------------------------------------------------------------------- Cartesian Forces: Max 0.003774458 RMS 0.001080313 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 = 0.000000609 at pt 67 Maximum DWI gradient std dev = 0.011741438 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 1.34593 # 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 -2.765122 -1.145105 -0.441575 2 6 0 -1.617938 -1.557376 0.137328 3 6 0 -0.640049 -0.607821 0.684345 4 6 0 -0.950148 0.830508 0.554464 5 6 0 -2.198506 1.199323 -0.122911 6 6 0 -3.062919 0.271453 -0.583000 7 1 0 -3.501091 -1.852365 -0.823626 8 1 0 -1.383032 -2.616019 0.243662 9 1 0 -2.398329 2.266358 -0.229917 10 1 0 -3.995939 0.544299 -1.071686 11 8 0 1.481909 1.181589 -0.610540 12 16 0 1.979963 -0.158139 -0.626350 13 8 0 3.216674 -0.676715 -0.155992 14 6 0 -0.092195 1.794519 0.958168 15 1 0 -0.248111 2.844857 0.747845 16 1 0 0.804370 1.613476 1.536199 17 6 0 0.523551 -1.057451 1.212559 18 1 0 1.189906 -0.451797 1.814304 19 1 0 0.783664 -2.106693 1.249867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349491 0.000000 3 C 2.464204 1.468723 0.000000 4 C 2.861691 2.514346 1.477099 0.000000 5 C 2.432888 2.829164 2.519170 1.467398 0.000000 6 C 1.454414 2.439561 2.872209 2.463772 1.349013 7 H 1.089877 2.134647 3.465318 3.950222 3.391244 8 H 2.131504 1.089594 2.186112 3.487483 3.918700 9 H 3.437647 3.919798 3.491179 2.184982 1.090845 10 H 2.183126 3.396122 3.958917 3.464553 2.135416 11 O 4.845547 4.203604 3.062911 2.719448 3.712621 12 S 4.850162 3.935220 2.963882 3.310181 4.422189 13 O 6.006898 4.922913 3.947813 4.487636 5.731037 14 C 4.212506 3.773178 2.479186 1.352175 2.441215 15 H 4.865168 4.650678 3.475433 2.141927 2.696300 16 H 4.925711 4.228323 2.783193 2.157585 3.455637 17 C 3.682283 2.447860 1.354675 2.483801 3.779696 18 H 4.605639 3.452324 2.156360 2.794877 4.237963 19 H 4.047160 2.703180 2.143220 3.480925 4.659141 6 7 8 9 10 6 C 0.000000 7 H 2.181856 0.000000 8 H 3.441349 2.491676 0.000000 9 H 2.132134 4.304934 5.009263 0.000000 10 H 1.088019 2.459758 4.306395 2.495280 0.000000 11 O 4.635146 5.837858 4.833154 4.046956 5.534042 12 S 5.061333 5.740320 4.255329 5.020437 6.033502 13 O 6.365112 6.852464 5.007786 6.339985 7.372324 14 C 3.676973 5.300484 4.650767 2.636746 4.574120 15 H 4.039394 5.925816 5.600305 2.431895 4.759146 16 H 4.609551 6.009811 4.933965 3.715199 5.566612 17 C 4.225256 4.579922 2.646310 4.654657 5.311231 18 H 4.935249 5.561090 3.710901 4.943950 6.017819 19 H 4.879670 4.766884 2.442629 5.606997 5.938180 11 12 13 14 15 11 O 0.000000 12 S 1.429398 0.000000 13 O 2.582502 1.421131 0.000000 14 C 2.305284 3.258437 4.277496 0.000000 15 H 2.757652 3.983806 5.022263 1.082476 0.000000 16 H 2.292177 3.032698 3.731982 1.082001 1.801533 17 C 3.042276 2.512267 3.044799 2.928753 4.004926 18 H 2.938212 2.582096 2.835568 2.724462 3.751421 19 H 3.842064 2.957733 3.152905 4.008949 5.082758 16 17 18 19 16 H 0.000000 17 C 2.705079 0.000000 18 H 2.119276 1.083025 0.000000 19 H 3.731229 1.081646 1.795077 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9261488 0.6726990 0.5823229 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9961419214 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.chk" B after Tr= -0.000474 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) = -0.634763870511E-02 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-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=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.02D-06 Max=6.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-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 0.000021385 -0.000152325 -0.000406704 2 6 -0.000087923 -0.000015506 -0.000079230 3 6 -0.000516719 0.000110236 0.000622162 4 6 -0.000803987 0.000219991 0.000722359 5 6 -0.000689228 -0.000014007 0.000273454 6 6 -0.000217811 -0.000165154 -0.000294796 7 1 0.000027259 -0.000016356 -0.000069673 8 1 0.000010489 0.000001622 -0.000025639 9 1 -0.000075946 -0.000005148 0.000022504 10 1 0.000000120 -0.000028495 -0.000062211 11 8 0.002514960 0.000141906 -0.002749469 12 16 0.003796273 0.000583679 -0.003306652 13 8 0.000388410 -0.001355372 -0.000298576 14 6 -0.002121942 0.000654020 0.002347513 15 1 -0.000308903 0.000012138 0.000404740 16 1 -0.000124461 0.000070037 0.000034154 17 6 -0.001559763 -0.000062486 0.002491822 18 1 -0.000089138 0.000023613 0.000077750 19 1 -0.000163077 -0.000002392 0.000296492 ------------------------------------------------------------------- Cartesian Forces: Max 0.003796273 RMS 0.001059466 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= -0.0000080268 Current lowest Hessian eigenvalue = 0.0000445835 Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000388 at pt 33 Maximum DWI gradient std dev = 0.009882120 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 1.61515 # 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 -2.764799 -1.146187 -0.444070 2 6 0 -1.618660 -1.557454 0.136786 3 6 0 -0.642861 -0.607327 0.688298 4 6 0 -0.954732 0.832204 0.558965 5 6 0 -2.202947 1.199162 -0.121252 6 6 0 -3.064218 0.270599 -0.584748 7 1 0 -3.499023 -1.853691 -0.828899 8 1 0 -1.382229 -2.615904 0.241945 9 1 0 -2.403938 2.266016 -0.227960 10 1 0 -3.996174 0.542267 -1.076195 11 8 0 1.493175 1.181966 -0.622575 12 16 0 1.988368 -0.156644 -0.633701 13 8 0 3.218475 -0.682981 -0.157329 14 6 0 -0.105065 1.797817 0.971872 15 1 0 -0.269227 2.849214 0.774198 16 1 0 0.798229 1.616820 1.538914 17 6 0 0.513993 -1.057529 1.227188 18 1 0 1.184991 -0.448370 1.819551 19 1 0 0.772987 -2.106720 1.269746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349136 0.000000 3 C 2.464802 1.469385 0.000000 4 C 2.862945 2.515850 1.478594 0.000000 5 C 2.433218 2.829648 2.520444 1.468126 0.000000 6 C 1.454897 2.439678 2.873042 2.464429 1.348646 7 H 1.089835 2.134495 3.465974 3.951407 3.391237 8 H 2.131241 1.089622 2.186385 3.488940 3.919212 9 H 3.438031 3.920284 3.492424 2.185239 1.090854 10 H 2.183287 3.395986 3.959761 3.465282 2.135202 11 O 4.856182 4.214804 3.079384 2.740551 3.730004 12 S 4.858780 3.945449 2.978953 3.325975 4.434854 13 O 6.008024 4.924336 3.953571 4.497169 5.738953 14 C 4.212628 3.774412 2.480797 1.350864 2.440167 15 H 4.865725 4.652525 3.477737 2.141161 2.695139 16 H 4.925607 4.228869 2.783365 2.156107 3.455090 17 C 3.681228 2.446857 1.353290 2.484907 3.780569 18 H 4.605624 3.452858 2.155468 2.794166 4.237830 19 H 4.046692 2.702825 2.142635 3.482455 4.660462 6 7 8 9 10 6 C 0.000000 7 H 2.182034 0.000000 8 H 3.441571 2.491685 0.000000 9 H 2.131890 4.304919 5.009775 0.000000 10 H 1.088055 2.459457 4.306304 2.495201 0.000000 11 O 4.647779 5.846351 4.841401 4.064280 5.545082 12 S 5.070853 5.747132 4.263290 5.032520 6.041441 13 O 6.369006 6.851741 5.006205 6.349261 7.375412 14 C 3.675874 5.300494 4.652405 2.635076 4.572932 15 H 4.038312 5.926113 5.602641 2.429286 4.757740 16 H 4.608769 6.009772 4.934824 3.714455 5.565946 17 C 4.225000 4.578828 2.644786 4.655935 5.310981 18 H 4.934912 5.561403 3.711827 4.943744 6.017572 19 H 4.880055 4.766382 2.441433 5.608636 5.938473 11 12 13 14 15 11 O 0.000000 12 S 1.427311 0.000000 13 O 2.582856 1.420256 0.000000 14 C 2.340065 3.283328 4.298299 0.000000 15 H 2.799419 4.014236 5.050565 1.082340 0.000000 16 H 2.311727 3.046615 3.744852 1.081775 1.800846 17 C 3.065250 2.539347 3.061274 2.932817 4.010146 18 H 2.952449 2.597877 2.845726 2.725465 3.752542 19 H 3.861995 2.983799 3.169225 4.013117 5.088522 16 17 18 19 16 H 0.000000 17 C 2.707417 0.000000 18 H 2.119753 1.082686 0.000000 19 H 3.733342 1.081522 1.795037 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9125571 0.6693458 0.5805732 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5981064574 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.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) = -0.687648613035E-02 A.U. after 14 cycles NFock= 13 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=1.42D-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=6.71D-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=9.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.14D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=7.03D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.16D-08 Max=9.49D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=1.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043678 -0.000153888 -0.000437651 2 6 -0.000085801 0.000001135 -0.000058746 3 6 -0.000540139 0.000130945 0.000641806 4 6 -0.000828315 0.000207885 0.000732195 5 6 -0.000719180 -0.000028063 0.000314393 6 6 -0.000225339 -0.000175101 -0.000291019 7 1 0.000032919 -0.000017257 -0.000075844 8 1 0.000012073 0.000003666 -0.000022642 9 1 -0.000080673 -0.000006430 0.000030881 10 1 -0.000000773 -0.000029005 -0.000060757 11 8 0.002404523 0.000170815 -0.002574626 12 16 0.003719108 0.000573113 -0.003175860 13 8 0.000363526 -0.001390614 -0.000305994 14 6 -0.001980107 0.000560685 0.002170090 15 1 -0.000279632 0.000005356 0.000364977 16 1 -0.000120766 0.000060745 0.000052397 17 6 -0.001472464 0.000045910 0.002331177 18 1 -0.000090411 0.000031844 0.000085995 19 1 -0.000152228 0.000008260 0.000279227 ------------------------------------------------------------------- Cartesian Forces: Max 0.003719108 RMS 0.001015338 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 = 0.000000235 at pt 33 Maximum DWI gradient std dev = 0.008541421 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 1.88436 # 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 -2.764342 -1.147303 -0.446891 2 6 0 -1.619367 -1.557445 0.136366 3 6 0 -0.646043 -0.606630 0.692539 4 6 0 -0.959774 0.833828 0.563730 5 6 0 -2.207750 1.198934 -0.119236 6 6 0 -3.065644 0.269599 -0.586564 7 1 0 -3.496472 -1.855171 -0.834914 8 1 0 -1.381283 -2.615664 0.240359 9 1 0 -2.410183 2.265583 -0.225305 10 1 0 -3.996499 0.540078 -1.080815 11 8 0 1.504508 1.182549 -0.634410 12 16 0 1.997010 -0.155131 -0.641115 13 8 0 3.220254 -0.689714 -0.158765 14 6 0 -0.117603 1.800805 0.985189 15 1 0 -0.289375 2.852993 0.799243 16 1 0 0.791344 1.619961 1.542805 17 6 0 0.504600 -1.056972 1.241570 18 1 0 1.179459 -0.444497 1.825499 19 1 0 0.762559 -2.106070 1.289415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348842 0.000000 3 C 2.465324 1.469944 0.000000 4 C 2.864036 2.517119 1.479844 0.000000 5 C 2.433512 2.830045 2.521502 1.468738 0.000000 6 C 1.455301 2.439761 2.873735 2.464999 1.348347 7 H 1.089795 2.134373 3.466542 3.952437 3.391247 8 H 2.131021 1.089645 2.186610 3.490162 3.919632 9 H 3.438360 3.920681 3.493457 2.185449 1.090858 10 H 2.183420 3.395863 3.960465 3.465908 2.135029 11 O 4.866874 4.226140 3.096260 2.762215 3.747871 12 S 4.867505 3.955900 2.994698 3.342493 4.448129 13 O 6.008976 4.925646 3.959782 4.507307 5.747328 14 C 4.212768 3.775398 2.482063 1.349786 2.439409 15 H 4.866279 4.654057 3.479596 2.140544 2.694379 16 H 4.925398 4.229126 2.783297 2.154764 3.454593 17 C 3.680359 2.446054 1.352117 2.485756 3.781236 18 H 4.605569 3.453296 2.154610 2.793295 4.237458 19 H 4.046359 2.702606 2.142134 3.483683 4.661554 6 7 8 9 10 6 C 0.000000 7 H 2.182187 0.000000 8 H 3.441746 2.491703 0.000000 9 H 2.131687 4.304912 5.010195 0.000000 10 H 1.088087 2.459209 4.306223 2.495128 0.000000 11 O 4.660693 5.854721 4.849684 4.082296 5.556359 12 S 5.080732 5.753785 4.271310 5.045404 6.049694 13 O 6.373053 6.850539 5.004271 6.359248 7.378624 14 C 3.675043 5.300536 4.653692 2.633863 4.572049 15 H 4.037580 5.926445 5.604536 2.427462 4.756780 16 H 4.608042 6.009614 4.935301 3.713868 5.565337 17 C 4.224749 4.577934 2.643576 4.656936 5.310737 18 H 4.934459 5.561667 3.712686 4.943265 6.017192 19 H 4.880393 4.766033 2.440546 5.609993 5.938747 11 12 13 14 15 11 O 0.000000 12 S 1.425479 0.000000 13 O 2.583678 1.419425 0.000000 14 C 2.374149 3.307890 4.318866 0.000000 15 H 2.839676 4.043637 5.077997 1.082211 0.000000 16 H 2.332422 3.061713 3.758928 1.081585 1.800336 17 C 3.087810 2.566147 3.077433 2.935942 4.014210 18 H 2.967169 2.614634 2.856970 2.725780 3.752882 19 H 3.881573 3.009482 3.184895 4.016330 5.093048 16 17 18 19 16 H 0.000000 17 C 2.709047 0.000000 18 H 2.119560 1.082375 0.000000 19 H 3.734747 1.081405 1.794998 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8992604 0.6659352 0.5787922 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2018629828 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.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) = -0.737587545564E-02 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.48D-05 Max=6.61D-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=9.27D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.86D-08 Max=5.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.14D-08 Max=9.15D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.64D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065594 -0.000152642 -0.000457676 2 6 -0.000081648 0.000013946 -0.000038090 3 6 -0.000553180 0.000146032 0.000648914 4 6 -0.000837374 0.000193748 0.000728503 5 6 -0.000734626 -0.000038843 0.000345430 6 6 -0.000227346 -0.000180624 -0.000280311 7 1 0.000037876 -0.000017425 -0.000080029 8 1 0.000013148 0.000005255 -0.000019256 9 1 -0.000083886 -0.000007531 0.000037980 10 1 -0.000001680 -0.000029071 -0.000057868 11 8 0.002278203 0.000190832 -0.002369558 12 16 0.003574354 0.000546720 -0.002993898 13 8 0.000329328 -0.001391269 -0.000308944 14 6 -0.001823061 0.000477321 0.001972315 15 1 -0.000248764 0.000001661 0.000321425 16 1 -0.000115851 0.000052084 0.000065460 17 6 -0.001363331 0.000134963 0.002139398 18 1 -0.000089528 0.000037965 0.000090061 19 1 -0.000138227 0.000016880 0.000256146 ------------------------------------------------------------------- Cartesian Forces: Max 0.003574354 RMS 0.000957985 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 = 0.000000129 at pt 33 Maximum DWI gradient std dev = 0.007515507 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 2.15358 # 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 -2.763734 -1.148456 -0.450028 2 6 0 -1.620058 -1.557361 0.136073 3 6 0 -0.649574 -0.605750 0.697072 4 6 0 -0.965257 0.835403 0.568760 5 6 0 -2.212923 1.198646 -0.116871 6 6 0 -3.067190 0.268461 -0.588431 7 1 0 -3.493428 -1.856795 -0.841659 8 1 0 -1.380206 -2.615312 0.238926 9 1 0 -2.417082 2.265064 -0.221946 10 1 0 -3.996926 0.537724 -1.085507 11 8 0 1.515980 1.183314 -0.646017 12 16 0 2.005849 -0.153614 -0.648564 13 8 0 3.221987 -0.696878 -0.160303 14 6 0 -0.129863 1.803546 0.998096 15 1 0 -0.308550 2.856291 0.822838 16 1 0 0.783799 1.622925 1.547718 17 6 0 0.495391 -1.055833 1.255640 18 1 0 1.173404 -0.440197 1.832027 19 1 0 0.752501 -2.104778 1.308637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348597 0.000000 3 C 2.465775 1.470417 0.000000 4 C 2.864987 2.518194 1.480892 0.000000 5 C 2.433778 2.830379 2.522381 1.469254 0.000000 6 C 1.455642 2.439820 2.874306 2.465489 1.348104 7 H 1.089757 2.134276 3.467033 3.953335 3.391272 8 H 2.130839 1.089664 2.186793 3.491190 3.919985 9 H 3.438649 3.921015 3.494317 2.185622 1.090857 10 H 2.183529 3.395753 3.961046 3.466443 2.134886 11 O 4.877655 4.237652 3.113560 2.784468 3.766291 12 S 4.876275 3.966531 3.011053 3.359689 4.461989 13 O 6.009719 4.926832 3.966407 4.518012 5.756140 14 C 4.212915 3.776170 2.483026 1.348893 2.438892 15 H 4.866839 4.655322 3.481069 2.140049 2.693971 16 H 4.925092 4.229124 2.783010 2.153542 3.454159 17 C 3.679644 2.445422 1.351117 2.486377 3.781723 18 H 4.605482 3.453657 2.153782 2.792287 4.236888 19 H 4.046155 2.702520 2.141708 3.484648 4.662448 6 7 8 9 10 6 C 0.000000 7 H 2.182319 0.000000 8 H 3.441886 2.491730 0.000000 9 H 2.131520 4.304914 5.010547 0.000000 10 H 1.088116 2.459002 4.306156 2.495065 0.000000 11 O 4.673940 5.862994 4.858042 4.101097 5.567950 12 S 5.090923 5.760222 4.279365 5.059084 6.058233 13 O 6.377219 6.848829 5.001995 6.369929 7.381934 14 C 3.674431 5.300600 4.654675 2.633035 4.571420 15 H 4.037158 5.926819 5.606054 2.426320 4.756222 16 H 4.607366 6.009346 4.935433 3.713447 5.564788 17 C 4.224493 4.577213 2.642640 4.657694 5.310490 18 H 4.933908 5.561894 3.713491 4.942553 6.016697 19 H 4.880694 4.765835 2.439953 5.611101 5.939007 11 12 13 14 15 11 O 0.000000 12 S 1.423852 0.000000 13 O 2.584860 1.418635 0.000000 14 C 2.407611 3.332151 4.339228 0.000000 15 H 2.878419 4.071977 5.104534 1.082090 0.000000 16 H 2.354107 3.077849 3.774067 1.081428 1.799964 17 C 3.109932 2.592581 3.093230 2.938251 4.017257 18 H 2.982255 2.632191 2.869139 2.725496 3.752530 19 H 3.900656 3.034561 3.199739 4.018705 5.096473 16 17 18 19 16 H 0.000000 17 C 2.710024 0.000000 18 H 2.118748 1.082095 0.000000 19 H 3.735492 1.081295 1.794972 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8862648 0.6624793 0.5769801 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8080172674 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.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) = -0.784175133845E-02 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-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=2.96D-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=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.61D-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 0.000085344 -0.000149366 -0.000466827 2 6 -0.000076297 0.000023440 -0.000019223 3 6 -0.000555962 0.000155878 0.000644542 4 6 -0.000833115 0.000179443 0.000714246 5 6 -0.000738188 -0.000047118 0.000366747 6 6 -0.000225056 -0.000182339 -0.000264710 7 1 0.000041932 -0.000016978 -0.000082147 8 1 0.000013798 0.000006440 -0.000015855 9 1 -0.000085699 -0.000008539 0.000043554 10 1 -0.000002504 -0.000028783 -0.000054109 11 8 0.002149539 0.000203924 -0.002154262 12 16 0.003386442 0.000508126 -0.002785382 13 8 0.000290560 -0.001365148 -0.000308000 14 6 -0.001666349 0.000408310 0.001771766 15 1 -0.000219355 0.000000397 0.000278481 16 1 -0.000110156 0.000044786 0.000073653 17 6 -0.001245108 0.000202350 0.001936284 18 1 -0.000086895 0.000041993 0.000090918 19 1 -0.000122932 0.000023186 0.000230322 ------------------------------------------------------------------- Cartesian Forces: Max 0.003386442 RMS 0.000894255 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 = 0.000000058 at pt 33 Maximum DWI gradient std dev = 0.006712521 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 2.42280 # 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 -2.762967 -1.149649 -0.453458 2 6 0 -1.620731 -1.557212 0.135902 3 6 0 -0.653423 -0.604701 0.701883 4 6 0 -0.971157 0.836948 0.574046 5 6 0 -2.218464 1.198300 -0.114169 6 6 0 -3.068852 0.267193 -0.590330 7 1 0 -3.489898 -1.858549 -0.849092 8 1 0 -1.379003 -2.614859 0.237657 9 1 0 -2.424637 2.264458 -0.217899 10 1 0 -3.997463 0.535203 -1.090233 11 8 0 1.527654 1.184244 -0.657371 12 16 0 2.014845 -0.152112 -0.656023 13 8 0 3.223656 -0.704428 -0.161942 14 6 0 -0.141901 1.806109 1.010582 15 1 0 -0.326819 2.859216 0.844931 16 1 0 0.775669 1.625773 1.553493 17 6 0 0.486385 -1.054173 1.269347 18 1 0 1.166911 -0.435515 1.839027 19 1 0 0.742899 -2.102900 1.327226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348391 0.000000 3 C 2.466162 1.470815 0.000000 4 C 2.865819 2.519111 1.481772 0.000000 5 C 2.434023 2.830666 2.523114 1.469690 0.000000 6 C 1.455933 2.439861 2.874771 2.465911 1.347906 7 H 1.089721 2.134198 3.467455 3.954122 3.391310 8 H 2.130689 1.089680 2.186940 3.492058 3.920288 9 H 3.438908 3.921302 3.495035 2.185764 1.090853 10 H 2.183619 3.395654 3.961523 3.466901 2.134769 11 O 4.888565 4.249375 3.131292 2.807322 3.785323 12 S 4.885038 3.977293 3.027937 3.377501 4.476396 13 O 6.010230 4.927884 3.973397 4.529236 5.765356 14 C 4.213064 3.776762 2.483738 1.348148 2.438567 15 H 4.867405 4.656369 3.482220 2.139654 2.693851 16 H 4.924711 4.228912 2.782546 2.152433 3.453790 17 C 3.679057 2.444930 1.350261 2.486807 3.782058 18 H 4.605369 3.453953 2.152984 2.791178 4.236165 19 H 4.046062 2.702549 2.141348 3.485394 4.663176 6 7 8 9 10 6 C 0.000000 7 H 2.182434 0.000000 8 H 3.442002 2.491767 0.000000 9 H 2.131382 4.304925 5.010850 0.000000 10 H 1.088141 2.458826 4.306103 2.495010 0.000000 11 O 4.687573 5.871215 4.866509 4.120752 5.579923 12 S 5.101383 5.766402 4.287423 5.073535 6.067025 13 O 6.381475 6.846603 4.999390 6.381272 7.385322 14 C 3.673993 5.300678 4.655405 2.632514 4.570994 15 H 4.036992 5.927233 5.607261 2.425733 4.755999 16 H 4.606741 6.008992 4.935282 3.713180 5.564300 17 C 4.224230 4.576639 2.641931 4.658247 5.310238 18 H 4.933282 5.562093 3.714244 4.941661 6.016114 19 H 4.880964 4.765777 2.439617 5.611997 5.939253 11 12 13 14 15 11 O 0.000000 12 S 1.422393 0.000000 13 O 2.586302 1.417884 0.000000 14 C 2.440532 3.356151 4.359425 0.000000 15 H 2.915736 4.099311 5.130227 1.081975 0.000000 16 H 2.376626 3.094898 3.790145 1.081300 1.799701 17 C 3.131612 2.618579 3.108627 2.939884 4.019458 18 H 2.997625 2.650393 2.882081 2.724737 3.751628 19 H 3.919156 3.058872 3.213643 4.020384 5.098971 16 17 18 19 16 H 0.000000 17 C 2.710450 0.000000 18 H 2.117430 1.081846 0.000000 19 H 3.735676 1.081192 1.794966 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8735697 0.6589901 0.5751365 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4169198362 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.chk" B after Tr= -0.000480 0.000097 0.000479 Rot= 1.000000 -0.000050 0.000067 -0.000049 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.827296220962E-02 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=9.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.29D-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=1.44D-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 0.000101619 -0.000144603 -0.000465600 2 6 -0.000070072 0.000030376 -0.000003508 3 6 -0.000549182 0.000161347 0.000629746 4 6 -0.000817724 0.000165932 0.000691624 5 6 -0.000732078 -0.000053571 0.000378924 6 6 -0.000219761 -0.000181024 -0.000245774 7 1 0.000044966 -0.000016062 -0.000082239 8 1 0.000014146 0.000007305 -0.000012725 9 1 -0.000086239 -0.000009514 0.000047523 10 1 -0.000003210 -0.000028218 -0.000049880 11 8 0.002025705 0.000211848 -0.001941782 12 16 0.003174223 0.000461074 -0.002567625 13 8 0.000250590 -0.001319523 -0.000303651 14 6 -0.001518809 0.000354248 0.001579716 15 1 -0.000193027 0.000000712 0.000238834 16 1 -0.000104114 0.000039124 0.000077737 17 6 -0.001126299 0.000249128 0.001735180 18 1 -0.000083039 0.000044122 0.000089461 19 1 -0.000107695 0.000027298 0.000204038 ------------------------------------------------------------------- Cartesian Forces: Max 0.003174223 RMS 0.000828736 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.006097261 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 2.69203 # 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 -2.762041 -1.150881 -0.457145 2 6 0 -1.621378 -1.557006 0.135845 3 6 0 -0.657551 -0.603499 0.706937 4 6 0 -0.977441 0.838477 0.579565 5 6 0 -2.224363 1.197898 -0.111148 6 6 0 -3.070625 0.265803 -0.592242 7 1 0 -3.485907 -1.860422 -0.857131 8 1 0 -1.377676 -2.614315 0.236548 9 1 0 -2.432832 2.263764 -0.213202 10 1 0 -3.998117 0.532516 -1.094959 11 8 0 1.539590 1.185329 -0.668453 12 16 0 2.023954 -0.150645 -0.663471 13 8 0 3.225246 -0.712321 -0.163678 14 6 0 -0.153776 1.808565 1.022647 15 1 0 -0.344305 2.861871 0.865549 16 1 0 0.767024 1.628587 1.559976 17 6 0 0.477596 -1.052063 1.282650 18 1 0 1.160063 -0.430511 1.846410 19 1 0 0.733799 -2.100507 1.345046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348216 0.000000 3 C 2.466494 1.471151 0.000000 4 C 2.866551 2.519897 1.482514 0.000000 5 C 2.434250 2.830917 2.523726 1.470062 0.000000 6 C 1.456183 2.439889 2.875148 2.466274 1.347743 7 H 1.089688 2.134135 3.467818 3.954814 3.391358 8 H 2.130567 1.089694 2.187059 3.492795 3.920553 9 H 3.439141 3.921553 3.495637 2.185884 1.090846 10 H 2.183694 3.395566 3.961911 3.467294 2.134671 11 O 4.899650 4.261340 3.149450 2.830778 3.805009 12 S 4.893751 3.988133 3.045254 3.395862 4.491306 13 O 6.010497 4.928790 3.980694 4.540921 5.774940 14 C 4.213212 3.777213 2.484253 1.347523 2.438389 15 H 4.867972 4.657237 3.483112 2.139340 2.693950 16 H 4.924279 4.228547 2.781959 2.151427 3.453483 17 C 3.678573 2.444549 1.349523 2.487086 3.782271 18 H 4.605237 3.454192 2.152219 2.790009 4.235338 19 H 4.046058 2.702669 2.141045 3.485962 4.663765 6 7 8 9 10 6 C 0.000000 7 H 2.182535 0.000000 8 H 3.442099 2.491811 0.000000 9 H 2.131267 4.304942 5.011116 0.000000 10 H 1.088165 2.458674 4.306062 2.494961 0.000000 11 O 4.701640 5.879441 4.875117 4.141306 5.592341 12 S 5.112068 5.772298 4.295439 5.088719 6.076038 13 O 6.385795 6.843873 4.996464 6.393229 7.388767 14 C 3.673689 5.300767 4.655937 2.632229 4.570724 15 H 4.037022 5.927677 5.608218 2.425569 4.756031 16 H 4.606166 6.008578 4.934918 3.713043 5.563867 17 C 4.223962 4.576184 2.641400 4.658634 5.309983 18 H 4.932606 5.562268 3.714940 4.940650 6.015472 19 H 4.881204 4.765831 2.439487 5.612714 5.939484 11 12 13 14 15 11 O 0.000000 12 S 1.421077 0.000000 13 O 2.587916 1.417171 0.000000 14 C 2.473000 3.379942 4.379500 0.000000 15 H 2.951781 4.125749 5.155177 1.081867 0.000000 16 H 2.399839 3.112757 3.807057 1.081196 1.799519 17 C 3.152865 2.644081 3.123599 2.940989 4.020991 18 H 3.013223 2.669108 2.895660 2.723640 3.750332 19 H 3.937029 3.082305 3.226549 4.021514 5.100728 16 17 18 19 16 H 0.000000 17 C 2.710454 0.000000 18 H 2.115752 1.081626 0.000000 19 H 3.735430 1.081097 1.794980 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8611707 0.6554788 0.5732614 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0287506939 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.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) = -0.867016300037E-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=6.09D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=9.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.80D-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 0.000113667 -0.000138775 -0.000455007 2 6 -0.000063026 0.000035450 0.000008241 3 6 -0.000534088 0.000163407 0.000605925 4 6 -0.000793517 0.000153648 0.000662464 5 6 -0.000718194 -0.000058665 0.000382732 6 6 -0.000212698 -0.000177461 -0.000224634 7 1 0.000046927 -0.000014834 -0.000080476 8 1 0.000014321 0.000007930 -0.000010073 9 1 -0.000085651 -0.000010475 0.000049917 10 1 -0.000003817 -0.000027452 -0.000045434 11 8 0.001909881 0.000215913 -0.001740222 12 16 0.002951962 0.000409305 -0.002352241 13 8 0.000211601 -0.001260848 -0.000296409 14 6 -0.001384750 0.000313409 0.001402862 15 1 -0.000170376 0.000001838 0.000203834 16 1 -0.000098080 0.000035011 0.000078690 17 6 -0.001012347 0.000278323 0.001544525 18 1 -0.000078433 0.000044689 0.000086460 19 1 -0.000093383 0.000029585 0.000178846 ------------------------------------------------------------------- Cartesian Forces: Max 0.002951962 RMS 0.000764415 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 = 0.005656024 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 2.96126 # 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 -2.760968 -1.152150 -0.461040 2 6 0 -1.621989 -1.556746 0.135883 3 6 0 -0.661912 -0.602156 0.712190 4 6 0 -0.984073 0.840002 0.585288 5 6 0 -2.230602 1.197438 -0.107840 6 6 0 -3.072508 0.264297 -0.594142 7 1 0 -3.481501 -1.862402 -0.865668 8 1 0 -1.376220 -2.613684 0.235579 9 1 0 -2.441638 2.262978 -0.207917 10 1 0 -3.998896 0.529665 -1.099647 11 8 0 1.551839 1.186563 -0.679246 12 16 0 2.033140 -0.149232 -0.670892 13 8 0 3.226743 -0.720512 -0.165504 14 6 0 -0.165546 1.810974 1.034308 15 1 0 -0.361156 2.864349 0.884780 16 1 0 0.757916 1.631445 1.567030 17 6 0 0.469034 -1.049567 1.295523 18 1 0 1.152929 -0.425249 1.854101 19 1 0 0.725222 -2.097672 1.362018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348068 0.000000 3 C 2.466780 1.471435 0.000000 4 C 2.867199 2.520575 1.483142 0.000000 5 C 2.434462 2.831137 2.524238 1.470382 0.000000 6 C 1.456398 2.439905 2.875451 2.466588 1.347609 7 H 1.089655 2.134084 3.468132 3.955428 3.391412 8 H 2.130466 1.089706 2.187154 3.493425 3.920785 9 H 3.439352 3.921774 3.496143 2.185986 1.090838 10 H 2.183755 3.395487 3.962226 3.467633 2.134588 11 O 4.910958 4.273566 3.168013 2.854821 3.825374 12 S 4.902382 3.998993 3.062900 3.414695 4.506666 13 O 6.010519 4.929536 3.988232 4.553006 5.784848 14 C 4.213359 3.777557 2.484620 1.346994 2.438316 15 H 4.868531 4.657964 3.483805 2.139089 2.694200 16 H 4.923822 4.228084 2.781301 2.150518 3.453229 17 C 3.678172 2.444253 1.348885 2.487252 3.782392 18 H 4.605090 3.454379 2.151489 2.788821 4.234454 19 H 4.046119 2.702852 2.140791 3.486392 4.664240 6 7 8 9 10 6 C 0.000000 7 H 2.182624 0.000000 8 H 3.442180 2.491862 0.000000 9 H 2.131172 4.304964 5.011351 0.000000 10 H 1.088187 2.458542 4.306031 2.494917 0.000000 11 O 4.716186 5.887738 4.883883 4.162773 5.605258 12 S 5.122942 5.777902 4.303365 5.104580 6.085243 13 O 6.390160 6.840664 4.993219 6.405744 7.392255 14 C 3.673485 5.300864 4.656319 2.632114 4.570568 15 H 4.037191 5.928136 5.608981 2.425704 4.756244 16 H 4.605639 6.008132 4.934412 3.713007 5.563484 17 C 4.223694 4.575825 2.641005 4.658894 5.309728 18 H 4.931905 5.562418 3.715570 4.939574 6.014798 19 H 4.881415 4.765969 2.439507 5.613285 5.939696 11 12 13 14 15 11 O 0.000000 12 S 1.419883 0.000000 13 O 2.589627 1.416498 0.000000 14 C 2.505109 3.403577 4.399499 0.000000 15 H 2.986753 4.151438 5.179512 1.081767 0.000000 16 H 2.423632 3.131342 3.824720 1.081113 1.799400 17 C 3.173714 2.669048 3.138127 2.941704 4.022022 18 H 3.029012 2.688224 2.909758 2.722339 3.748798 19 H 3.954271 3.104801 3.238441 4.022236 5.101924 16 17 18 19 16 H 0.000000 17 C 2.710165 0.000000 18 H 2.113867 1.081432 0.000000 19 H 3.734892 1.081008 1.795015 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8490623 0.6519553 0.5713547 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.6435907433 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.chk" B after Tr= -0.000474 0.000104 0.000458 Rot= 1.000000 -0.000046 0.000068 -0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.903506249966E-02 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.81D-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=9.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.40D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.31D-08 Max=1.33D-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 0.000121253 -0.000132243 -0.000436517 2 6 -0.000055152 0.000039174 0.000015771 3 6 -0.000512324 0.000162938 0.000574876 4 6 -0.000762766 0.000142716 0.000628414 5 6 -0.000698172 -0.000062652 0.000379074 6 6 -0.000204929 -0.000172361 -0.000202110 7 1 0.000047836 -0.000013443 -0.000077151 8 1 0.000014436 0.000008383 -0.000008020 9 1 -0.000084086 -0.000011405 0.000050842 10 1 -0.000004372 -0.000026557 -0.000040926 11 8 0.001802910 0.000217007 -0.001554179 12 16 0.002730103 0.000356268 -0.002146520 13 8 0.000174818 -0.001194525 -0.000286835 14 6 -0.001265527 0.000282985 0.001244572 15 1 -0.000151344 0.000003208 0.000173897 16 1 -0.000092299 0.000032144 0.000077505 17 6 -0.000906445 0.000293765 0.001369105 18 1 -0.000073480 0.000044096 0.000082523 19 1 -0.000080458 0.000030502 0.000155680 ------------------------------------------------------------------- Cartesian Forces: Max 0.002730103 RMS 0.000703137 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 = 0.005377510 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 3.23049 # 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 -2.759765 -1.153454 -0.465086 2 6 0 -1.622550 -1.556434 0.135991 3 6 0 -0.666455 -0.600682 0.717586 4 6 0 -0.991011 0.841532 0.591176 5 6 0 -2.237155 1.196921 -0.104281 6 6 0 -3.074504 0.262682 -0.596004 7 1 0 -3.476735 -1.864477 -0.874576 8 1 0 -1.374621 -2.612970 0.234713 9 1 0 -2.451007 2.262097 -0.202126 10 1 0 -3.999813 0.526653 -1.104252 11 8 0 1.564441 1.187939 -0.689745 12 16 0 2.042367 -0.147890 -0.678272 13 8 0 3.228137 -0.728961 -0.167410 14 6 0 -0.177267 1.813390 1.045592 15 1 0 -0.377527 2.866724 0.902755 16 1 0 0.748387 1.634419 1.574553 17 6 0 0.460704 -1.046746 1.307955 18 1 0 1.145565 -0.419784 1.862043 19 1 0 0.717166 -2.094462 1.378107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347940 0.000000 3 C 2.467025 1.471677 0.000000 4 C 2.867777 2.521165 1.483677 0.000000 5 C 2.434659 2.831330 2.524666 1.470658 0.000000 6 C 1.456586 2.439911 2.875693 2.466861 1.347497 7 H 1.089625 2.134042 3.468404 3.955975 3.391471 8 H 2.130382 1.089718 2.187229 3.493967 3.920989 9 H 3.439544 3.921968 3.496569 2.186074 1.090828 10 H 2.183807 3.395413 3.962481 3.467927 2.134518 11 O 4.922535 4.286063 3.186949 2.879426 3.846424 12 S 4.910914 4.009818 3.080772 3.433924 4.522421 13 O 6.010305 4.930104 3.995938 4.565426 5.795034 14 C 4.213503 3.777821 2.484881 1.346545 2.438315 15 H 4.869073 4.658576 3.484346 2.138889 2.694546 16 H 4.923361 4.227569 2.780619 2.149699 3.453019 17 C 3.677836 2.444019 1.348331 2.487336 3.782445 18 H 4.604933 3.454518 2.150796 2.787648 4.233552 19 H 4.046221 2.703072 2.140578 3.486716 4.664621 6 7 8 9 10 6 C 0.000000 7 H 2.182704 0.000000 8 H 3.442247 2.491916 0.000000 9 H 2.131090 4.304987 5.011558 0.000000 10 H 1.088207 2.458427 4.306007 2.494874 0.000000 11 O 4.731247 5.896173 4.892813 4.185141 5.618722 12 S 5.133975 5.783225 4.311145 5.121051 6.094621 13 O 6.394554 6.837015 4.989647 6.418746 7.395776 14 C 3.673352 5.300966 4.656592 2.632116 4.570491 15 H 4.037449 5.928596 5.609592 2.426037 4.756571 16 H 4.605157 6.007675 4.933827 3.713043 5.563142 17 C 4.223429 4.575538 2.640705 4.659060 5.309476 18 H 4.931201 5.562542 3.716128 4.938483 6.014114 19 H 4.881598 4.766159 2.439626 5.613738 5.939886 11 12 13 14 15 11 O 0.000000 12 S 1.418797 0.000000 13 O 2.591375 1.415865 0.000000 14 C 2.536953 3.427113 4.419468 0.000000 15 H 3.020863 4.176533 5.203366 1.081674 0.000000 16 H 2.447924 3.150592 3.843067 1.081047 1.799325 17 C 3.194191 2.693454 3.152202 2.942145 4.022693 18 H 3.044972 2.707652 2.924274 2.720945 3.747156 19 H 3.970899 3.126338 3.249336 4.022671 5.102713 16 17 18 19 16 H 0.000000 17 C 2.709701 0.000000 18 H 2.111907 1.081263 0.000000 19 H 3.734182 1.080927 1.795067 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8372394 0.6484282 0.5694169 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2614799548 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.chk" B after Tr= -0.000473 0.000107 0.000446 Rot= 1.000000 -0.000044 0.000067 -0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936992021781E-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=9.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.30D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000124573 -0.000125313 -0.000411901 2 6 -0.000046501 0.000041887 0.000019319 3 6 -0.000485711 0.000160641 0.000538632 4 6 -0.000727559 0.000133105 0.000591073 5 6 -0.000673408 -0.000065644 0.000369008 6 6 -0.000197236 -0.000166335 -0.000178882 7 1 0.000047770 -0.000012018 -0.000072632 8 1 0.000014565 0.000008718 -0.000006594 9 1 -0.000081705 -0.000012262 0.000050469 10 1 -0.000004924 -0.000025589 -0.000036455 11 8 0.001704372 0.000215800 -0.001385804 12 16 0.002515863 0.000304802 -0.001954632 13 8 0.000140843 -0.001124837 -0.000275486 14 6 -0.001160753 0.000259981 0.001105837 15 1 -0.000135525 0.000004474 0.000148838 16 1 -0.000086912 0.000030151 0.000075032 17 6 -0.000810160 0.000299230 0.001211108 18 1 -0.000068498 0.000042722 0.000078080 19 1 -0.000069095 0.000030488 0.000134990 ------------------------------------------------------------------- Cartesian Forces: Max 0.002515863 RMS 0.000645946 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 = 0.005242929 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 3.49972 # 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 -2.758455 -1.154790 -0.469222 2 6 0 -1.623047 -1.556072 0.136140 3 6 0 -0.671134 -0.599085 0.723066 4 6 0 -0.998216 0.843074 0.597184 5 6 0 -2.243992 1.196346 -0.100518 6 6 0 -3.076616 0.260964 -0.597801 7 1 0 -3.471674 -1.866639 -0.883718 8 1 0 -1.372861 -2.612176 0.233904 9 1 0 -2.460880 2.261117 -0.195930 10 1 0 -4.000884 0.523483 -1.108730 11 8 0 1.577423 1.189452 -0.699949 12 16 0 2.051609 -0.146631 -0.685600 13 8 0 3.229416 -0.737635 -0.169386 14 6 0 -0.188987 1.815847 1.056541 15 1 0 -0.393563 2.869051 0.919625 16 1 0 0.738460 1.637558 1.582473 17 6 0 0.452605 -1.043649 1.319945 18 1 0 1.138017 -0.414162 1.870191 19 1 0 0.709616 -2.090934 1.393313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347829 0.000000 3 C 2.467239 1.471884 0.000000 4 C 2.868296 2.521681 1.484134 0.000000 5 C 2.434842 2.831498 2.525024 1.470900 0.000000 6 C 1.456749 2.439908 2.875886 2.467102 1.347403 7 H 1.089595 2.134007 3.468641 3.956464 3.391531 8 H 2.130312 1.089728 2.187289 3.494436 3.921166 9 H 3.439718 3.922138 3.496928 2.186152 1.090817 10 H 2.183850 3.395344 3.962686 3.468184 2.134457 11 O 4.934424 4.298831 3.206220 2.904557 3.868149 12 S 4.919341 4.020557 3.098772 3.453475 4.538513 13 O 6.009868 4.930474 4.003743 4.578116 5.805447 14 C 4.213645 3.778029 2.485070 1.346160 2.438362 15 H 4.869590 4.659097 3.484774 2.138728 2.694943 16 H 4.922913 4.227040 2.779948 2.148963 3.452846 17 C 3.677550 2.443829 1.347846 2.487365 3.782449 18 H 4.604766 3.454614 2.150144 2.786517 4.232660 19 H 4.046346 2.703308 2.140400 3.486964 4.664927 6 7 8 9 10 6 C 0.000000 7 H 2.182776 0.000000 8 H 3.442303 2.491972 0.000000 9 H 2.131020 4.305012 5.011739 0.000000 10 H 1.088226 2.458328 4.305988 2.494833 0.000000 11 O 4.746852 5.904816 4.901901 4.208372 5.632773 12 S 5.145147 5.788293 4.318726 5.138053 6.104160 13 O 6.398967 6.832974 4.985729 6.432160 7.399326 14 C 3.673270 5.301070 4.656788 2.632194 4.570467 15 H 4.037756 5.929045 5.610088 2.426489 4.756961 16 H 4.604717 6.007223 4.933209 3.713128 5.562834 17 C 4.223170 4.575305 2.640471 4.659157 5.309231 18 H 4.930508 5.562639 3.716612 4.937411 6.013440 19 H 4.881753 4.766379 2.439801 5.614097 5.940051 11 12 13 14 15 11 O 0.000000 12 S 1.417807 0.000000 13 O 2.593114 1.415271 0.000000 14 C 2.568625 3.450602 4.439442 0.000000 15 H 3.054318 4.201185 5.226864 1.081589 0.000000 16 H 2.472671 3.170465 3.862047 1.080995 1.799283 17 C 3.214331 2.717290 3.165822 2.942404 4.023117 18 H 3.061090 2.727323 2.939125 2.719542 3.745504 19 H 3.986950 3.146926 3.259270 4.022915 5.103218 16 17 18 19 16 H 0.000000 17 C 2.709152 0.000000 18 H 2.109972 1.081116 0.000000 19 H 3.733399 1.080854 1.795133 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8256974 0.6449046 0.5674489 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8824548760 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.chk" B after Tr= -0.000472 0.000111 0.000435 Rot= 1.000000 -0.000043 0.000067 -0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967722067310E-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 0.000124122 -0.000118237 -0.000383037 2 6 -0.000037276 0.000043790 0.000019527 3 6 -0.000456025 0.000157057 0.000499278 4 6 -0.000689696 0.000124659 0.000551914 5 6 -0.000645123 -0.000067693 0.000353759 6 6 -0.000190073 -0.000159866 -0.000155604 7 1 0.000046863 -0.000010653 -0.000067316 8 1 0.000014744 0.000008973 -0.000005752 9 1 -0.000078669 -0.000012996 0.000049013 10 1 -0.000005503 -0.000024596 -0.000032101 11 8 0.001613355 0.000212719 -0.001235577 12 16 0.002313877 0.000257045 -0.001778549 13 8 0.000109774 -0.001054881 -0.000262932 14 6 -0.001069068 0.000241830 0.000986030 15 1 -0.000122396 0.000005461 0.000128161 16 1 -0.000081983 0.000028687 0.000071920 17 6 -0.000723962 0.000297905 0.001070896 18 1 -0.000063689 0.000040892 0.000073477 19 1 -0.000059272 0.000029904 0.000116892 ------------------------------------------------------------------- Cartesian Forces: Max 0.002313877 RMS 0.000593321 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 = 0.005229225 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 3.76896 # 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 -2.757064 -1.156155 -0.473390 2 6 0 -1.623463 -1.555660 0.136301 3 6 0 -0.675903 -0.597376 0.728574 4 6 0 -1.005648 0.844632 0.603271 5 6 0 -2.251078 1.195713 -0.096601 6 6 0 -3.078852 0.259148 -0.599505 7 1 0 -3.466389 -1.868878 -0.892962 8 1 0 -1.370917 -2.611302 0.233096 9 1 0 -2.471189 2.260039 -0.189436 10 1 0 -4.002127 0.520160 -1.113034 11 8 0 1.590802 1.191096 -0.709862 12 16 0 2.060845 -0.145462 -0.692871 13 8 0 3.230570 -0.746504 -0.171418 14 6 0 -0.200749 1.818370 1.067202 15 1 0 -0.409386 2.871368 0.935550 16 1 0 0.728153 1.640891 1.590750 17 6 0 0.444734 -1.040316 1.331502 18 1 0 1.130316 -0.408416 1.878510 19 1 0 0.702547 -2.087136 1.407667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347731 0.000000 3 C 2.467425 1.472062 0.000000 4 C 2.868764 2.522134 1.484527 0.000000 5 C 2.435011 2.831643 2.525324 1.471114 0.000000 6 C 1.456892 2.439897 2.876038 2.467315 1.347323 7 H 1.089567 2.133978 3.468849 3.956905 3.391591 8 H 2.130253 1.089738 2.187337 3.494844 3.921320 9 H 3.439874 3.922283 3.497230 2.186223 1.090805 10 H 2.183887 3.395278 3.962850 3.468411 2.134405 11 O 4.946660 4.311862 3.225783 2.930172 3.890520 12 S 4.927669 4.031168 3.116813 3.473277 4.554884 13 O 6.009223 4.930625 4.011578 4.591013 5.816035 14 C 4.213783 3.778196 2.485209 1.345830 2.438439 15 H 4.870076 4.659545 3.485118 2.138596 2.695363 16 H 4.922487 4.226519 2.779309 2.148304 3.452702 17 C 3.677304 2.443670 1.347421 2.487359 3.782421 18 H 4.604592 3.454672 2.149531 2.785445 4.231799 19 H 4.046481 2.703546 2.140251 3.487154 4.665171 6 7 8 9 10 6 C 0.000000 7 H 2.182841 0.000000 8 H 3.442347 2.492028 0.000000 9 H 2.130957 4.305035 5.011896 0.000000 10 H 1.088244 2.458241 4.305972 2.494791 0.000000 11 O 4.763022 5.913725 4.911128 4.232404 5.647438 12 S 5.156444 5.793144 4.326058 5.155503 6.113855 13 O 6.403390 6.828588 4.981445 6.445904 7.402904 14 C 3.673222 5.301173 4.656932 2.632319 4.570476 15 H 4.038086 5.929473 5.610495 2.427004 4.757380 16 H 4.604316 6.006787 4.932593 3.713246 5.562557 17 C 4.222921 4.575111 2.640281 4.659206 5.308994 18 H 4.929838 5.562706 3.717023 4.936385 6.012784 19 H 4.881882 4.766608 2.440004 5.614380 5.940193 11 12 13 14 15 11 O 0.000000 12 S 1.416904 0.000000 13 O 2.594813 1.414716 0.000000 14 C 2.600208 3.474090 4.459451 0.000000 15 H 3.087304 4.225524 5.250110 1.081511 0.000000 16 H 2.497858 3.190933 3.881621 1.080954 1.799265 17 C 3.234167 2.740560 3.178990 2.942547 4.023377 18 H 3.077362 2.747186 2.954247 2.718185 3.743906 19 H 4.002466 3.166597 3.268288 4.023038 5.103533 16 17 18 19 16 H 0.000000 17 C 2.708580 0.000000 18 H 2.108127 1.080989 0.000000 19 H 3.732608 1.080787 1.795211 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8144324 0.6413904 0.5654524 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5065699976 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.chk" B after Tr= -0.000473 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) = -0.995947023222E-02 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.12D-08 Max=5.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.42D-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 0.000120601 -0.000111202 -0.000351751 2 6 -0.000027774 0.000045026 0.000017271 3 6 -0.000424867 0.000152557 0.000458737 4 6 -0.000650653 0.000117185 0.000512309 5 6 -0.000614374 -0.000068843 0.000334644 6 6 -0.000183584 -0.000153312 -0.000132931 7 1 0.000045275 -0.000009408 -0.000061574 8 1 0.000014966 0.000009176 -0.000005383 9 1 -0.000075141 -0.000013561 0.000046718 10 1 -0.000006107 -0.000023606 -0.000027946 11 8 0.001528832 0.000208118 -0.001102888 12 16 0.002126688 0.000214355 -0.001618822 13 8 0.000081481 -0.000986732 -0.000249686 14 6 -0.000988744 0.000226600 0.000883532 15 1 -0.000111428 0.000006113 0.000111226 16 1 -0.000077521 0.000027492 0.000068603 17 6 -0.000647585 0.000292207 0.000947762 18 1 -0.000059189 0.000038832 0.000068898 19 1 -0.000050874 0.000029004 0.000101283 ------------------------------------------------------------------- Cartesian Forces: Max 0.002126688 RMS 0.000545371 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 = 0.005307232 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 4.03820 # 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 -2.755619 -1.157548 -0.477533 2 6 0 -1.623785 -1.555201 0.136445 3 6 0 -0.680722 -0.595561 0.734060 4 6 0 -1.013269 0.846208 0.609396 5 6 0 -2.258376 1.195025 -0.092581 6 6 0 -3.081217 0.257239 -0.601093 7 1 0 -3.460945 -1.871188 -0.902187 8 1 0 -1.368771 -2.610351 0.232242 9 1 0 -2.481859 2.258864 -0.182756 10 1 0 -4.003558 0.516689 -1.117123 11 8 0 1.604582 1.192865 -0.719496 12 16 0 2.070059 -0.144382 -0.700082 13 8 0 3.231588 -0.755542 -0.173495 14 6 0 -0.212585 1.820968 1.077623 15 1 0 -0.425095 2.873695 0.950683 16 1 0 0.717473 1.644429 1.599368 17 6 0 0.437084 -1.036778 1.342643 18 1 0 1.122488 -0.402567 1.886975 19 1 0 0.695932 -2.083104 1.421214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347645 0.000000 3 C 2.467587 1.472216 0.000000 4 C 2.869187 2.522534 1.484866 0.000000 5 C 2.435166 2.831766 2.525574 1.471304 0.000000 6 C 1.457019 2.439879 2.876157 2.467504 1.347254 7 H 1.089540 2.133954 3.469030 3.957302 3.391651 8 H 2.130203 1.089747 2.187376 3.495200 3.921452 9 H 3.440015 3.922407 3.497483 2.186289 1.090793 10 H 2.183917 3.395215 3.962981 3.468613 2.134358 11 O 4.959268 4.325142 3.245598 2.956225 3.913498 12 S 4.935910 4.041617 3.134824 3.493267 4.571479 13 O 6.008386 4.930534 4.019381 4.604057 5.826746 14 C 4.213916 3.778335 2.485316 1.345544 2.438533 15 H 4.870530 4.659932 3.485399 2.138488 2.695785 16 H 4.922089 4.226022 2.778716 2.147713 3.452584 17 C 3.677088 2.443533 1.347047 2.487330 3.782369 18 H 4.604412 3.454697 2.148959 2.784440 4.230979 19 H 4.046616 2.703775 2.140126 3.487304 4.665366 6 7 8 9 10 6 C 0.000000 7 H 2.182900 0.000000 8 H 3.442381 2.492084 0.000000 9 H 2.130900 4.305057 5.012030 0.000000 10 H 1.088262 2.458167 4.305957 2.494750 0.000000 11 O 4.779762 5.922952 4.920476 4.257164 5.662733 12 S 5.167857 5.797820 4.333103 5.173314 6.123705 13 O 6.407814 6.823903 4.976770 6.459893 7.406507 14 C 3.673198 5.301274 4.657040 2.632474 4.570507 15 H 4.038420 5.929876 5.610833 2.427547 4.757804 16 H 4.603952 6.006373 4.931998 3.713385 5.562307 17 C 4.222681 4.574946 2.640120 4.659220 5.308767 18 H 4.929195 5.562744 3.717368 4.935415 6.012153 19 H 4.881986 4.766836 2.440214 5.614603 5.940310 11 12 13 14 15 11 O 0.000000 12 S 1.416078 0.000000 13 O 2.596451 1.414200 0.000000 14 C 2.631776 3.497613 4.479512 0.000000 15 H 3.119980 4.249660 5.273185 1.081439 0.000000 16 H 2.523490 3.211978 3.901753 1.080922 1.799264 17 C 3.253733 2.763278 3.191712 2.942620 4.023529 18 H 3.093786 2.767203 2.969585 2.716905 3.742399 19 H 4.017493 3.185398 3.276441 4.023087 5.103720 16 17 18 19 16 H 0.000000 17 C 2.708025 0.000000 18 H 2.106406 1.080879 0.000000 19 H 3.731850 1.080728 1.795296 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8034395 0.6378903 0.5634295 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1339048108 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.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) = -0.102190759186E-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=1.44D-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=5.58D-06 Max=6.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.03D-08 Max=5.82D-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 0.000114823 -0.000104374 -0.000319648 2 6 -0.000018419 0.000045679 0.000013523 3 6 -0.000393506 0.000147419 0.000418645 4 6 -0.000611558 0.000110489 0.000473400 5 6 -0.000582111 -0.000069169 0.000313015 6 6 -0.000177663 -0.000146868 -0.000111547 7 1 0.000043182 -0.000008316 -0.000055717 8 1 0.000015195 0.000009342 -0.000005345 9 1 -0.000071283 -0.000013930 0.000043840 10 1 -0.000006714 -0.000022638 -0.000024060 11 8 0.001449840 0.000202299 -0.000986457 12 16 0.001955340 0.000177388 -0.001475135 13 8 0.000055692 -0.000921594 -0.000236189 14 6 -0.000917995 0.000212994 0.000796213 15 1 -0.000102165 0.000006445 0.000097383 16 1 -0.000073484 0.000026392 0.000065306 17 6 -0.000580376 0.000283804 0.000840376 18 1 -0.000055057 0.000036681 0.000064455 19 1 -0.000043740 0.000027957 0.000087943 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955340 RMS 0.000501961 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 = 0.005447097 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 4.30744 # 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 -2.754144 -1.158966 -0.481606 2 6 0 -1.624004 -1.554696 0.136553 3 6 0 -0.685559 -0.593649 0.739484 4 6 0 -1.021046 0.847803 0.615522 5 6 0 -2.265847 1.194282 -0.088508 6 6 0 -3.083712 0.255243 -0.602548 7 1 0 -3.455404 -1.873562 -0.911290 8 1 0 -1.366408 -2.609323 0.231299 9 1 0 -2.492819 2.257595 -0.175992 10 1 0 -4.005187 0.513075 -1.120964 11 8 0 1.618758 1.194752 -0.728865 12 16 0 2.079241 -0.143390 -0.707230 13 8 0 3.232459 -0.764731 -0.175605 14 6 0 -0.224516 1.823642 1.087854 15 1 0 -0.440763 2.876045 0.965164 16 1 0 0.706429 1.648166 1.608323 17 6 0 0.429645 -1.033062 1.353389 18 1 0 1.114549 -0.396631 1.895567 19 1 0 0.689743 -2.078867 1.434009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347568 0.000000 3 C 2.467730 1.472351 0.000000 4 C 2.869572 2.522889 1.485160 0.000000 5 C 2.435310 2.831871 2.525783 1.471475 0.000000 6 C 1.457130 2.439856 2.876248 2.467673 1.347195 7 H 1.089514 2.133934 3.469189 3.957661 3.391708 8 H 2.130160 1.089757 2.187407 3.495514 3.921566 9 H 3.440142 3.922510 3.497696 2.186350 1.090781 10 H 2.183943 3.395153 3.963084 3.468793 2.134318 11 O 4.972263 4.338653 3.265624 2.982669 3.937031 12 S 4.944079 4.051885 3.152750 3.513391 4.588243 13 O 6.007369 4.930184 4.027098 4.617191 5.837524 14 C 4.214045 3.778453 2.485401 1.345296 2.438638 15 H 4.870953 4.660270 3.485631 2.138397 2.696197 16 H 4.921723 4.225558 2.778172 2.147185 3.452487 17 C 3.676897 2.443412 1.346715 2.487288 3.782301 18 H 4.604226 3.454694 2.148425 2.783504 4.230205 19 H 4.046747 2.703992 2.140022 3.487422 4.665520 6 7 8 9 10 6 C 0.000000 7 H 2.182954 0.000000 8 H 3.442408 2.492139 0.000000 9 H 2.130849 4.305078 5.012143 0.000000 10 H 1.088278 2.458102 4.305942 2.494710 0.000000 11 O 4.797067 5.932533 4.929920 4.282565 5.678660 12 S 5.179377 5.802364 4.339834 5.191403 6.133709 13 O 6.412226 6.818962 4.971686 6.474045 7.410129 14 C 3.673192 5.301371 4.657122 2.632645 4.570551 15 H 4.038749 5.930253 5.611117 2.428096 4.758221 16 H 4.603623 6.005986 4.931435 3.713538 5.562082 17 C 4.222451 4.574802 2.639979 4.659208 5.308549 18 H 4.928581 5.562754 3.717652 4.934509 6.011549 19 H 4.882069 4.767055 2.440420 5.614776 5.940406 11 12 13 14 15 11 O 0.000000 12 S 1.415322 0.000000 13 O 2.598019 1.413719 0.000000 14 C 2.663386 3.521198 4.499630 0.000000 15 H 3.152475 4.273676 5.296145 1.081373 0.000000 16 H 2.549583 3.233584 3.922409 1.080896 1.799275 17 C 3.273061 2.785469 3.203996 2.942651 4.023611 18 H 3.110364 2.787349 2.985095 2.715715 3.740996 19 H 4.032080 3.203386 3.283780 4.023092 5.103823 16 17 18 19 16 H 0.000000 17 C 2.707505 0.000000 18 H 2.104819 1.080784 0.000000 19 H 3.731144 1.080675 1.795386 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7927129 0.6344085 0.5613827 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7645621542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.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) = -0.104582769414E-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=1.86D-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=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=6.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.95D-08 Max=5.92D-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 0.000107561 -0.000097835 -0.000288038 2 6 -0.000009595 0.000045834 0.000009171 3 6 -0.000362976 0.000141818 0.000380319 4 6 -0.000573251 0.000104387 0.000436130 5 6 -0.000549141 -0.000068785 0.000290081 6 6 -0.000172053 -0.000140646 -0.000092000 7 1 0.000040761 -0.000007375 -0.000050001 8 1 0.000015385 0.000009479 -0.000005491 9 1 -0.000067234 -0.000014099 0.000040610 10 1 -0.000007268 -0.000021697 -0.000020525 11 8 0.001375596 0.000195530 -0.000884625 12 16 0.001799748 0.000146269 -0.001346681 13 8 0.000032132 -0.000860031 -0.000222804 14 6 -0.000855162 0.000200224 0.000721765 15 1 -0.000094218 0.000006503 0.000086020 16 1 -0.000069827 0.000025296 0.000062140 17 6 -0.000521449 0.000273758 0.000747115 18 1 -0.000051302 0.000034519 0.000060209 19 1 -0.000037706 0.000026851 0.000076604 ------------------------------------------------------------------- Cartesian Forces: Max 0.001799748 RMS 0.000462805 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 = 0.005631250 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 4.57669 # 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 -2.752661 -1.160408 -0.485571 2 6 0 -1.624114 -1.554147 0.136609 3 6 0 -0.690388 -0.591649 0.744816 4 6 0 -1.028948 0.849413 0.621624 5 6 0 -2.273456 1.193488 -0.084424 6 6 0 -3.086336 0.253165 -0.603858 7 1 0 -3.449817 -1.875996 -0.920191 8 1 0 -1.363823 -2.608220 0.230242 9 1 0 -2.503995 2.256237 -0.169236 10 1 0 -4.007017 0.509327 -1.124541 11 8 0 1.633318 1.196751 -0.737982 12 16 0 2.088383 -0.142477 -0.714320 13 8 0 3.233170 -0.774050 -0.177737 14 6 0 -0.236555 1.826387 1.097937 15 1 0 -0.456441 2.878416 0.979109 16 1 0 0.695028 1.652085 1.617616 17 6 0 0.422405 -1.029190 1.363764 18 1 0 1.106515 -0.390622 1.904267 19 1 0 0.683948 -2.074451 1.446113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347500 0.000000 3 C 2.467855 1.472468 0.000000 4 C 2.869921 2.523204 1.485415 0.000000 5 C 2.435444 2.831960 2.525956 1.471629 0.000000 6 C 1.457229 2.439827 2.876316 2.467826 1.347143 7 H 1.089489 2.133918 3.469329 3.957986 3.391764 8 H 2.130123 1.089766 2.187432 3.495790 3.921663 9 H 3.440257 3.922596 3.497873 2.186407 1.090769 10 H 2.183965 3.395092 3.963164 3.468955 2.134281 11 O 4.985651 4.352380 3.285830 3.009457 3.961064 12 S 4.952193 4.061961 3.170553 3.533602 4.605129 13 O 6.006180 4.929561 4.034685 4.630362 5.848319 14 C 4.214170 3.778555 2.485469 1.345079 2.438750 15 H 4.871347 4.660567 3.485825 2.138320 2.696596 16 H 4.921389 4.225129 2.777678 2.146712 3.452411 17 C 3.676725 2.443303 1.346420 2.487236 3.782223 18 H 4.604035 3.454669 2.147929 2.782636 4.229480 19 H 4.046870 2.704194 2.139934 3.487517 4.665641 6 7 8 9 10 6 C 0.000000 7 H 2.183004 0.000000 8 H 3.442426 2.492193 0.000000 9 H 2.130802 4.305097 5.012238 0.000000 10 H 1.088294 2.458046 4.305928 2.494671 0.000000 11 O 4.814922 5.942494 4.939445 4.308519 5.695205 12 S 5.190997 5.806818 4.346241 5.209691 6.143862 13 O 6.416611 6.813797 4.966182 6.488279 7.413757 14 C 3.673198 5.301465 4.657185 2.632827 4.570606 15 H 4.039069 5.930605 5.611357 2.428637 4.758626 16 H 4.603328 6.005627 4.930909 3.713702 5.561883 17 C 4.222231 4.574673 2.639852 4.659178 5.308340 18 H 4.927997 5.562739 3.717885 4.933666 6.010973 19 H 4.882132 4.767263 2.440618 5.614908 5.940482 11 12 13 14 15 11 O 0.000000 12 S 1.414630 0.000000 13 O 2.599511 1.413273 0.000000 14 C 2.695081 3.544861 4.519802 0.000000 15 H 3.184885 4.297630 5.319025 1.081311 0.000000 16 H 2.576152 3.255736 3.943550 1.080877 1.799294 17 C 3.292182 2.807165 3.215854 2.942654 4.023644 18 H 3.127100 2.807604 3.000736 2.714615 3.739700 19 H 4.046275 3.220626 3.290359 4.023070 5.103868 16 17 18 19 16 H 0.000000 17 C 2.707027 0.000000 18 H 2.103364 1.080703 0.000000 19 H 3.730496 1.080628 1.795480 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7822440 0.6309484 0.5593151 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3986582589 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.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) = -0.106791094287E-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=6.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.86D-08 Max=5.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.30D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099552 -0.000091640 -0.000257907 2 6 -0.000001674 0.000045559 0.000004980 3 6 -0.000333976 0.000135869 0.000344652 4 6 -0.000536305 0.000098711 0.000401167 5 6 -0.000516139 -0.000067820 0.000266853 6 6 -0.000166437 -0.000134659 -0.000074718 7 1 0.000038169 -0.000006576 -0.000044595 8 1 0.000015480 0.000009589 -0.000005688 9 1 -0.000063118 -0.000014081 0.000037233 10 1 -0.000007722 -0.000020779 -0.000017391 11 8 0.001305438 0.000188072 -0.000795574 12 16 0.001659166 0.000120725 -0.001232383 13 8 0.000010525 -0.000802164 -0.000209824 14 6 -0.000798775 0.000187872 0.000657935 15 1 -0.000087286 0.000006344 0.000076617 16 1 -0.000066475 0.000024154 0.000059107 17 6 -0.000469906 0.000262701 0.000666350 18 1 -0.000047906 0.000032390 0.000056192 19 1 -0.000032612 0.000025733 0.000066993 ------------------------------------------------------------------- Cartesian Forces: Max 0.001659166 RMS 0.000427537 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 = 0.005847209 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 4.84593 # 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 -2.751185 -1.161872 -0.489403 2 6 0 -1.624118 -1.553557 0.136612 3 6 0 -0.695193 -0.589572 0.750040 4 6 0 -1.036949 0.851036 0.627681 5 6 0 -2.281166 1.192646 -0.080365 6 6 0 -3.089081 0.251009 -0.605025 7 1 0 -3.444227 -1.878481 -0.928834 8 1 0 -1.361019 -2.607048 0.229063 9 1 0 -2.515323 2.254797 -0.162560 10 1 0 -4.009041 0.505451 -1.127853 11 8 0 1.648242 1.198856 -0.746864 12 16 0 2.097483 -0.141634 -0.721358 13 8 0 3.233708 -0.783481 -0.179884 14 6 0 -0.248708 1.829192 1.107906 15 1 0 -0.472158 2.880806 0.992617 16 1 0 0.683284 1.656163 1.627246 17 6 0 0.415352 -1.025183 1.373797 18 1 0 1.098398 -0.384550 1.913063 19 1 0 0.678514 -2.069879 1.457589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347439 0.000000 3 C 2.467965 1.472570 0.000000 4 C 2.870241 2.523486 1.485638 0.000000 5 C 2.435567 2.832035 2.526100 1.471768 0.000000 6 C 1.457318 2.439795 2.876365 2.467963 1.347098 7 H 1.089465 2.133904 3.469451 3.958281 3.391818 8 H 2.130091 1.089776 2.187453 3.496035 3.921745 9 H 3.440361 3.922666 3.498020 2.186462 1.090756 10 H 2.183984 3.395032 3.963225 3.469101 2.134250 11 O 4.999428 4.366308 3.306188 3.036544 3.985537 12 S 4.960269 4.071849 3.188212 3.553866 4.622092 13 O 6.004825 4.928657 4.042106 4.643524 5.859080 14 C 4.214292 3.778645 2.485526 1.344890 2.438865 15 H 4.871714 4.660829 3.485988 2.138254 2.696977 16 H 4.921087 4.224736 2.777231 2.146290 3.452353 17 C 3.676569 2.443204 1.346157 2.487180 3.782137 18 H 4.603842 3.454627 2.147469 2.781831 4.228800 19 H 4.046986 2.704383 2.139861 3.487593 4.665734 6 7 8 9 10 6 C 0.000000 7 H 2.183051 0.000000 8 H 3.442439 2.492246 0.000000 9 H 2.130760 4.305116 5.012316 0.000000 10 H 1.088310 2.457998 4.305913 2.494633 0.000000 11 O 4.833296 5.952844 4.949039 4.334938 5.712338 12 S 5.202705 5.811216 4.352333 5.228108 6.154152 13 O 6.420948 6.808433 4.960257 6.502522 7.417372 14 C 3.673215 5.301556 4.657234 2.633015 4.570669 15 H 4.039378 5.930934 5.611561 2.429165 4.759017 16 H 4.603066 6.005297 4.930421 3.713873 5.561710 17 C 4.222019 4.574557 2.639736 4.659132 5.308140 18 H 4.927441 5.562701 3.718075 4.932884 6.010425 19 H 4.882179 4.767457 2.440804 5.615007 5.940540 11 12 13 14 15 11 O 0.000000 12 S 1.413995 0.000000 13 O 2.600929 1.412859 0.000000 14 C 2.726887 3.568609 4.540009 0.000000 15 H 3.217272 4.321562 5.341834 1.081255 0.000000 16 H 2.603205 3.278410 3.965129 1.080861 1.799319 17 C 3.311127 2.828408 3.227301 2.942640 4.023645 18 H 3.143997 2.827959 3.016475 2.713601 3.738505 19 H 4.060125 3.237192 3.296233 4.023031 5.103873 16 17 18 19 16 H 0.000000 17 C 2.706591 0.000000 18 H 2.102028 1.080634 0.000000 19 H 3.729905 1.080586 1.795575 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7720217 0.6275129 0.5572301 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0363137157 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.chk" B after Tr= -0.000481 0.000128 0.000403 Rot= 1.000000 -0.000036 0.000061 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108833921081E-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 0.000091385 -0.000085818 -0.000229907 2 6 0.000005056 0.000044905 0.000001491 3 6 -0.000306977 0.000129652 0.000312230 4 6 -0.000501065 0.000093327 0.000368877 5 6 -0.000483656 -0.000066424 0.000244115 6 6 -0.000160516 -0.000128853 -0.000059954 7 1 0.000035540 -0.000005894 -0.000039609 8 1 0.000015448 0.000009665 -0.000005838 9 1 -0.000059029 -0.000013906 0.000033863 10 1 -0.000008029 -0.000019880 -0.000014689 11 8 0.001238822 0.000180158 -0.000717473 12 16 0.001532440 0.000100272 -0.001131042 13 8 -0.000009345 -0.000747857 -0.000197468 14 6 -0.000747565 0.000175741 0.000602688 15 1 -0.000081133 0.000006025 0.000068736 16 1 -0.000063364 0.000022954 0.000056176 17 6 -0.000424849 0.000251012 0.000596530 18 1 -0.000044838 0.000030305 0.000052416 19 1 -0.000028325 0.000024618 0.000058857 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532440 RMS 0.000395756 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 = 0.006094910 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 5.11518 # 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 -2.749728 -1.163357 -0.493085 2 6 0 -1.624020 -1.552931 0.136564 3 6 0 -0.699961 -0.587429 0.755151 4 6 0 -1.045026 0.852667 0.633682 5 6 0 -2.288946 1.191758 -0.076359 6 6 0 -3.091934 0.248783 -0.606054 7 1 0 -3.438663 -1.881012 -0.937183 8 1 0 -1.358013 -2.605809 0.227769 9 1 0 -2.526746 2.253279 -0.156022 10 1 0 -4.011241 0.501460 -1.130915 11 8 0 1.663507 1.201059 -0.755523 12 16 0 2.106539 -0.140848 -0.728353 13 8 0 3.234061 -0.793009 -0.182037 14 6 0 -0.260970 1.832044 1.117789 15 1 0 -0.487926 2.883204 1.005759 16 1 0 0.671217 1.660374 1.637204 17 6 0 0.408471 -1.021061 1.383518 18 1 0 1.090206 -0.378431 1.921946 19 1 0 0.673409 -2.065174 1.468501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347384 0.000000 3 C 2.468062 1.472660 0.000000 4 C 2.870534 2.523739 1.485833 0.000000 5 C 2.435682 2.832097 2.526219 1.471896 0.000000 6 C 1.457397 2.439760 2.876398 2.468087 1.347059 7 H 1.089442 2.133893 3.469559 3.958550 3.391870 8 H 2.130063 1.089785 2.187469 3.496252 3.921816 9 H 3.440455 3.922722 3.498142 2.186513 1.090744 10 H 2.184000 3.394974 3.963269 3.469234 2.134221 11 O 5.013579 4.380424 3.326681 3.063889 4.010390 12 S 4.968320 4.081560 3.205724 3.574154 4.639097 13 O 6.003303 4.927468 4.049335 4.656633 5.869759 14 C 4.214411 3.778725 2.485572 1.344724 2.438984 15 H 4.872057 4.661063 3.486124 2.138197 2.697340 16 H 4.920818 4.224377 2.776827 2.145912 3.452313 17 C 3.676426 2.443113 1.345921 2.487119 3.782045 18 H 4.603648 3.454571 2.147042 2.781086 4.228165 19 H 4.047093 2.704557 2.139800 3.487655 4.665805 6 7 8 9 10 6 C 0.000000 7 H 2.183094 0.000000 8 H 3.442447 2.492298 0.000000 9 H 2.130720 4.305133 5.012381 0.000000 10 H 1.088324 2.457957 4.305899 2.494597 0.000000 11 O 4.852153 5.963581 4.958698 4.361741 5.730019 12 S 5.214489 5.815587 4.358133 5.246592 6.164564 13 O 6.425211 6.802885 4.953921 6.516705 7.420945 14 C 3.673242 5.301644 4.657271 2.633206 4.570739 15 H 4.039675 5.931242 5.611736 2.429676 4.759394 16 H 4.602836 6.004998 4.929969 3.714049 5.561563 17 C 4.221817 4.574451 2.639630 4.659075 5.307946 18 H 4.926914 5.562645 3.718228 4.932159 6.009903 19 H 4.882211 4.767637 2.440978 5.615078 5.940582 11 12 13 14 15 11 O 0.000000 12 S 1.413411 0.000000 13 O 2.602275 1.412474 0.000000 14 C 2.758813 3.592442 4.560229 0.000000 15 H 3.249675 4.345490 5.364568 1.081202 0.000000 16 H 2.630732 3.301577 3.987091 1.080849 1.799347 17 C 3.329929 2.849248 3.238353 2.942613 4.023620 18 H 3.161060 2.848414 3.032281 2.712664 3.737401 19 H 4.073678 3.253162 3.301457 4.022980 5.103849 16 17 18 19 16 H 0.000000 17 C 2.706194 0.000000 18 H 2.100799 1.080574 0.000000 19 H 3.729366 1.080549 1.795671 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7620319 0.6241045 0.5551315 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6776381259 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.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) = -0.110727262596E-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=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.27D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.33D-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 0.000083490 -0.000080363 -0.000204398 2 6 0.000010454 0.000043920 -0.000000969 3 6 -0.000282231 0.000123210 0.000283302 4 6 -0.000467721 0.000088110 0.000339405 5 6 -0.000452066 -0.000064733 0.000222386 6 6 -0.000154088 -0.000123172 -0.000047764 7 1 0.000032978 -0.000005302 -0.000035100 8 1 0.000015262 0.000009698 -0.000005871 9 1 -0.000055041 -0.000013609 0.000030617 10 1 -0.000008161 -0.000018992 -0.000012421 11 8 0.001175299 0.000171994 -0.000648564 12 16 0.001418266 0.000084312 -0.001041424 13 8 -0.000027679 -0.000696832 -0.000185908 14 6 -0.000700480 0.000163780 0.000554249 15 1 -0.000075576 0.000005597 0.000062028 16 1 -0.000060426 0.000021700 0.000053299 17 6 -0.000385491 0.000238900 0.000536270 18 1 -0.000042063 0.000028273 0.000048890 19 1 -0.000024725 0.000023510 0.000051974 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418266 RMS 0.000367056 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 = 0.006376217 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 5.38442 # 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 -2.748296 -1.164860 -0.496610 2 6 0 -1.623832 -1.552273 0.136479 3 6 0 -0.704690 -0.585232 0.760155 4 6 0 -1.053161 0.854298 0.639622 5 6 0 -2.296767 1.190826 -0.072426 6 6 0 -3.094879 0.246493 -0.606962 7 1 0 -3.433144 -1.883584 -0.945225 8 1 0 -1.354827 -2.604510 0.226383 9 1 0 -2.538214 2.251690 -0.149661 10 1 0 -4.013592 0.497365 -1.133755 11 8 0 1.679088 1.203357 -0.763967 12 16 0 2.115554 -0.140104 -0.735319 13 8 0 3.234216 -0.802615 -0.184192 14 6 0 -0.273331 1.834927 1.127601 15 1 0 -0.503746 2.885602 1.018590 16 1 0 0.658854 1.664689 1.647471 17 6 0 0.401742 -1.016846 1.392964 18 1 0 1.081948 -0.372279 1.930910 19 1 0 0.668595 -2.060358 1.478914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347334 0.000000 3 C 2.468147 1.472740 0.000000 4 C 2.870802 2.523966 1.486003 0.000000 5 C 2.435788 2.832150 2.526317 1.472012 0.000000 6 C 1.457468 2.439722 2.876417 2.468200 1.347024 7 H 1.089420 2.133884 3.469654 3.958795 3.391920 8 H 2.130040 1.089794 2.187482 3.496445 3.921877 9 H 3.440541 3.922768 3.498242 2.186562 1.090732 10 H 2.184014 3.394917 3.963299 3.469354 2.134197 11 O 5.028087 4.394721 3.347296 3.091454 4.035567 12 S 4.976358 4.091119 3.223098 3.594447 4.656111 13 O 6.001607 4.925997 4.056357 4.669651 5.880312 14 C 4.214527 3.778796 2.485609 1.344578 2.439104 15 H 4.872379 4.661271 3.486237 2.138145 2.697685 16 H 4.920580 4.224050 2.776459 2.145574 3.452288 17 C 3.676294 2.443028 1.345708 2.487056 3.781948 18 H 4.603456 3.454506 2.146647 2.780396 4.227572 19 H 4.047192 2.704719 2.139749 3.487704 4.665857 6 7 8 9 10 6 C 0.000000 7 H 2.183134 0.000000 8 H 3.442451 2.492349 0.000000 9 H 2.130684 4.305150 5.012435 0.000000 10 H 1.088339 2.457921 4.305884 2.494562 0.000000 11 O 4.871447 5.974694 4.968429 4.388850 5.748197 12 S 5.226331 5.819951 4.363681 5.265095 6.175074 13 O 6.429371 6.797158 4.947193 6.530768 7.424442 14 C 3.673277 5.301731 4.657299 2.633398 4.570816 15 H 4.039961 5.931532 5.611886 2.430167 4.759757 16 H 4.602636 6.004728 4.929550 3.714229 5.561440 17 C 4.221621 4.574353 2.639531 4.659008 5.307760 18 H 4.926414 5.562575 3.718352 4.931486 6.009407 19 H 4.882231 4.767805 2.441142 5.615126 5.940611 11 12 13 14 15 11 O 0.000000 12 S 1.412873 0.000000 13 O 2.603553 1.412115 0.000000 14 C 2.790850 3.616350 4.580427 0.000000 15 H 3.282105 4.369419 5.387206 1.081153 0.000000 16 H 2.658709 3.325197 4.009372 1.080840 1.799377 17 C 3.348621 2.869742 3.249035 2.942575 4.023576 18 H 3.178295 2.868976 3.048131 2.711796 3.736380 19 H 4.086985 3.268622 3.306093 4.022920 5.103802 16 17 18 19 16 H 0.000000 17 C 2.705829 0.000000 18 H 2.099662 1.080524 0.000000 19 H 3.728871 1.080516 1.795765 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7522582 0.6207250 0.5530227 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3227208156 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.chk" B after Tr= -0.000485 0.000131 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) = -0.112485060120E-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=1.90D-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 0.000076157 -0.000075270 -0.000181510 2 6 0.000014456 0.000042635 -0.000002274 3 6 -0.000259791 0.000116568 0.000257892 4 6 -0.000436318 0.000082988 0.000312685 5 6 -0.000421653 -0.000062866 0.000201988 6 6 -0.000147035 -0.000117554 -0.000038045 7 1 0.000030551 -0.000004776 -0.000031074 8 1 0.000014916 0.000009677 -0.000005754 9 1 -0.000051198 -0.000013226 0.000027561 10 1 -0.000008108 -0.000018106 -0.000010568 11 8 0.001114493 0.000163743 -0.000587240 12 16 0.001315318 0.000072258 -0.000962300 13 8 -0.000044632 -0.000648775 -0.000175271 14 6 -0.000656661 0.000151994 0.000511126 15 1 -0.000070470 0.000005106 0.000056212 16 1 -0.000057600 0.000020403 0.000050428 17 6 -0.000351154 0.000226500 0.000484358 18 1 -0.000039552 0.000026292 0.000045621 19 1 -0.000021718 0.000022409 0.000046165 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315318 RMS 0.000341055 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 = 0.006702054 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 5.65367 # 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 -2.746892 -1.166380 -0.499979 2 6 0 -1.623566 -1.551590 0.136372 3 6 0 -0.709381 -0.582993 0.765065 4 6 0 -1.061338 0.855924 0.645501 5 6 0 -2.304604 1.189853 -0.068581 6 6 0 -3.097895 0.244145 -0.607767 7 1 0 -3.427681 -1.886188 -0.952960 8 1 0 -1.351491 -2.603160 0.224937 9 1 0 -2.549686 2.250037 -0.143502 10 1 0 -4.016062 0.493177 -1.136410 11 8 0 1.694958 1.205745 -0.772199 12 16 0 2.124530 -0.139387 -0.742273 13 8 0 3.234161 -0.812285 -0.186347 14 6 0 -0.285774 1.837825 1.137351 15 1 0 -0.519602 2.887986 1.031140 16 1 0 0.646230 1.669079 1.658015 17 6 0 0.395145 -1.012559 1.402174 18 1 0 1.073625 -0.366109 1.939956 19 1 0 0.664033 -2.055454 1.488899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347290 0.000000 3 C 2.468223 1.472810 0.000000 4 C 2.871050 2.524170 1.486153 0.000000 5 C 2.435888 2.832194 2.526397 1.472119 0.000000 6 C 1.457533 2.439683 2.876425 2.468303 1.346994 7 H 1.089399 2.133876 3.469737 3.959019 3.391969 8 H 2.130020 1.089803 2.187492 3.496617 3.921929 9 H 3.440620 3.922804 3.498324 2.186609 1.090719 10 H 2.184025 3.394861 3.963317 3.469465 2.134175 11 O 5.042926 4.409194 3.368028 3.119200 4.061013 12 S 4.984393 4.100556 3.240356 3.614736 4.673111 13 O 5.999728 4.924249 4.063162 4.682542 5.890700 14 C 4.214640 3.778859 2.485638 1.344450 2.439224 15 H 4.872681 4.661457 3.486331 2.138100 2.698014 16 H 4.920369 4.223751 2.776124 2.145272 3.452277 17 C 3.676172 2.442950 1.345516 2.486991 3.781849 18 H 4.603266 3.454434 2.146280 2.779756 4.227017 19 H 4.047282 2.704869 2.139707 3.487742 4.665894 6 7 8 9 10 6 C 0.000000 7 H 2.183171 0.000000 8 H 3.442451 2.492399 0.000000 9 H 2.130651 4.305165 5.012478 0.000000 10 H 1.088352 2.457890 4.305869 2.494529 0.000000 11 O 4.891129 5.986163 4.978242 4.416198 5.766814 12 S 5.238216 5.824324 4.369027 5.283576 6.185657 13 O 6.433395 6.791251 4.940100 6.544657 7.427825 14 C 3.673319 5.301816 4.657317 2.633591 4.570898 15 H 4.040236 5.931805 5.612013 2.430639 4.760107 16 H 4.602464 6.004486 4.929161 3.714412 5.561341 17 C 4.221433 4.574263 2.639439 4.658935 5.307579 18 H 4.925939 5.562495 3.718450 4.930862 6.008936 19 H 4.882240 4.767960 2.441294 5.615156 5.940627 11 12 13 14 15 11 O 0.000000 12 S 1.412377 0.000000 13 O 2.604768 1.411781 0.000000 14 C 2.822978 3.640319 4.600565 0.000000 15 H 3.314550 4.393338 5.409715 1.081108 0.000000 16 H 2.687089 3.349224 4.031901 1.080832 1.799408 17 C 3.367237 2.889958 3.259374 2.942528 4.023515 18 H 3.195711 2.889664 3.064009 2.710990 3.735432 19 H 4.100096 3.283670 3.310208 4.022852 5.103737 16 17 18 19 16 H 0.000000 17 C 2.705490 0.000000 18 H 2.098606 1.080482 0.000000 19 H 3.728413 1.080487 1.795857 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7426817 0.6173761 0.5509073 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9716223193 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.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) = -0.114119364496E-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=6.12D-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 0.000069532 -0.000070524 -0.000161193 2 6 0.000017119 0.000041084 -0.000002441 3 6 -0.000239624 0.000109753 0.000235843 4 6 -0.000406814 0.000077880 0.000288520 5 6 -0.000392561 -0.000060924 0.000183066 6 6 -0.000139360 -0.000111945 -0.000030582 7 1 0.000028303 -0.000004296 -0.000027514 8 1 0.000014420 0.000009594 -0.000005484 9 1 -0.000047528 -0.000012788 0.000024735 10 1 -0.000007880 -0.000017220 -0.000009085 11 8 0.001056091 0.000155590 -0.000532092 12 16 0.001222383 0.000063491 -0.000892464 13 8 -0.000060352 -0.000603375 -0.000165660 14 6 -0.000615417 0.000140446 0.000472110 15 1 -0.000065719 0.000004583 0.000051083 16 1 -0.000054836 0.000019085 0.000047527 17 6 -0.000321256 0.000213895 0.000439746 18 1 -0.000037277 0.000024366 0.000042613 19 1 -0.000019225 0.000021305 0.000041274 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222383 RMS 0.000317402 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 = 0.007082318 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 5.92292 # 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 -2.745514 -1.167914 -0.503197 2 6 0 -1.623239 -1.550887 0.136265 3 6 0 -0.714040 -0.580725 0.769902 4 6 0 -1.069542 0.857536 0.651320 5 6 0 -2.312436 1.188839 -0.064833 6 6 0 -3.100960 0.241746 -0.608492 7 1 0 -3.422275 -1.888819 -0.960401 8 1 0 -1.348039 -2.601767 0.223469 9 1 0 -2.561129 2.248322 -0.137560 10 1 0 -4.018615 0.488911 -1.138924 11 8 0 1.711091 1.208222 -0.780219 12 16 0 2.133475 -0.138681 -0.749234 13 8 0 3.233882 -0.822002 -0.188504 14 6 0 -0.298279 1.840724 1.147035 15 1 0 -0.535472 2.890345 1.043427 16 1 0 0.633383 1.673516 1.668793 17 6 0 0.388655 -1.008221 1.411194 18 1 0 1.065235 -0.359941 1.949094 19 1 0 0.659679 -2.050485 1.498527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347249 0.000000 3 C 2.468290 1.472872 0.000000 4 C 2.871279 2.524354 1.486284 0.000000 5 C 2.435982 2.832231 2.526462 1.472216 0.000000 6 C 1.457591 2.439642 2.876424 2.468397 1.346968 7 H 1.089378 2.133871 3.469812 3.959225 3.392015 8 H 2.130003 1.089811 2.187499 3.496770 3.921974 9 H 3.440692 3.922832 3.498390 2.186652 1.090707 10 H 2.184035 3.394807 3.963326 3.469566 2.134155 11 O 5.058071 4.423842 3.388874 3.147095 4.086676 12 S 4.992433 4.109906 3.257533 3.635013 4.690078 13 O 5.997655 4.922233 4.069748 4.695276 5.900883 14 C 4.214752 3.778915 2.485660 1.344336 2.439345 15 H 4.872966 4.661623 3.486407 2.138058 2.698326 16 H 4.920185 4.223478 2.775817 2.145001 3.452278 17 C 3.676059 2.442877 1.345341 2.486925 3.781748 18 H 4.603082 3.454359 2.145940 2.779162 4.226498 19 H 4.047366 2.705008 2.139671 3.487772 4.665917 6 7 8 9 10 6 C 0.000000 7 H 2.183206 0.000000 8 H 3.442449 2.492448 0.000000 9 H 2.130621 4.305180 5.012514 0.000000 10 H 1.088366 2.457864 4.305855 2.494498 0.000000 11 O 4.911150 5.997964 4.988154 4.443724 5.785811 12 S 5.250127 5.828716 4.374230 5.302003 6.196285 13 O 6.437249 6.785157 4.932676 6.558327 7.431051 14 C 3.673368 5.301899 4.657327 2.633783 4.570986 15 H 4.040500 5.932063 5.612120 2.431092 4.760444 16 H 4.602316 6.004270 4.928797 3.714596 5.561264 17 C 4.221251 4.574178 2.639353 4.658856 5.307404 18 H 4.925490 5.562407 3.718529 4.930282 6.008489 19 H 4.882239 4.768104 2.441437 5.615170 5.940633 11 12 13 14 15 11 O 0.000000 12 S 1.411919 0.000000 13 O 2.605923 1.411469 0.000000 14 C 2.855159 3.664329 4.620599 0.000000 15 H 3.346979 4.417229 5.432054 1.081065 0.000000 16 H 2.715808 3.373602 4.054598 1.080826 1.799439 17 C 3.385815 2.909973 3.269408 2.942472 4.023441 18 H 3.213318 2.910509 3.079911 2.710239 3.734550 19 H 4.113067 3.298408 3.313874 4.022778 5.103657 16 17 18 19 16 H 0.000000 17 C 2.705173 0.000000 18 H 2.097621 1.080446 0.000000 19 H 3.727985 1.080462 1.795947 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7332824 0.6140586 0.5487886 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6243702958 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.chk" B after Tr= -0.000487 0.000131 0.000396 Rot= 1.000000 -0.000029 0.000057 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115640572328E-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=6.42D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-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=2.28D-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 0.000063660 -0.000066095 -0.000143301 2 6 0.000018561 0.000039286 -0.000001583 3 6 -0.000221587 0.000102781 0.000216862 4 6 -0.000379111 0.000072758 0.000266630 5 6 -0.000364869 -0.000058969 0.000165634 6 6 -0.000131147 -0.000106351 -0.000025048 7 1 0.000026248 -0.000003845 -0.000024383 8 1 0.000013794 0.000009442 -0.000005072 9 1 -0.000044043 -0.000012322 0.000022150 10 1 -0.000007497 -0.000016331 -0.000007925 11 8 0.000999879 0.000147639 -0.000481935 12 16 0.001138326 0.000057533 -0.000830790 13 8 -0.000074934 -0.000560388 -0.000157132 14 6 -0.000576223 0.000129203 0.000436238 15 1 -0.000061237 0.000004057 0.000046473 16 1 -0.000052098 0.000017764 0.000044588 17 6 -0.000295325 0.000201149 0.000401543 18 1 -0.000035219 0.000022497 0.000039877 19 1 -0.000017178 0.000020191 0.000037177 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138326 RMS 0.000295794 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 = 0.007536291 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 6.19217 # 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 -2.744160 -1.169463 -0.506274 2 6 0 -1.622868 -1.550173 0.136179 3 6 0 -0.718677 -0.578444 0.774690 4 6 0 -1.077763 0.859126 0.657085 5 6 0 -2.320242 1.187787 -0.061186 6 6 0 -3.104052 0.239300 -0.609161 7 1 0 -3.416926 -1.891471 -0.967568 8 1 0 -1.344508 -2.600342 0.222022 9 1 0 -2.572513 2.246551 -0.131841 10 1 0 -4.021217 0.484579 -1.141339 11 8 0 1.727461 1.210786 -0.788018 12 16 0 2.142395 -0.137967 -0.756224 13 8 0 3.233368 -0.831755 -0.190665 14 6 0 -0.310819 1.843608 1.156644 15 1 0 -0.551327 2.892669 1.055449 16 1 0 0.620360 1.677975 1.679754 17 6 0 0.382243 -1.003854 1.420072 18 1 0 1.056770 -0.353794 1.958341 19 1 0 0.655485 -2.045477 1.507876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347213 0.000000 3 C 2.468351 1.472927 0.000000 4 C 2.871490 2.524520 1.486399 0.000000 5 C 2.436070 2.832262 2.526514 1.472306 0.000000 6 C 1.457643 2.439601 2.876415 2.468483 1.346945 7 H 1.089358 2.133867 3.469878 3.959414 3.392060 8 H 2.129989 1.089820 2.187505 3.496905 3.922012 9 H 3.440758 3.922853 3.498444 2.186694 1.090695 10 H 2.184042 3.394753 3.963327 3.469659 2.134138 11 O 5.073496 4.438664 3.409838 3.175102 4.112507 12 S 5.000488 4.119213 3.274668 3.655278 4.706999 13 O 5.995372 4.919957 4.076117 4.707824 5.910829 14 C 4.214860 3.778964 2.485674 1.344235 2.439466 15 H 4.873235 4.661770 3.486468 2.138020 2.698622 16 H 4.920022 4.223225 2.775534 2.144758 3.452289 17 C 3.675953 2.442808 1.345182 2.486858 3.781645 18 H 4.602902 3.454281 2.145625 2.778610 4.226012 19 H 4.047442 2.705138 2.139642 3.487795 4.665930 6 7 8 9 10 6 C 0.000000 7 H 2.183239 0.000000 8 H 3.442445 2.492497 0.000000 9 H 2.130592 4.305194 5.012543 0.000000 10 H 1.088379 2.457840 4.305841 2.494469 0.000000 11 O 4.931459 6.010071 4.998187 4.471371 5.805128 12 S 5.262049 5.833138 4.379355 5.320352 6.206931 13 O 6.440899 6.778863 4.924952 6.571733 7.434078 14 C 3.673421 5.301980 4.657330 2.633974 4.571077 15 H 4.040755 5.932306 5.612210 2.431527 4.760768 16 H 4.602190 6.004077 4.928456 3.714780 5.561205 17 C 4.221074 4.574098 2.639273 4.658772 5.307233 18 H 4.925065 5.562315 3.718590 4.929742 6.008065 19 H 4.882230 4.768236 2.441571 5.615171 5.940629 11 12 13 14 15 11 O 0.000000 12 S 1.411495 0.000000 13 O 2.607021 1.411176 0.000000 14 C 2.887345 3.688356 4.640482 0.000000 15 H 3.379346 4.441065 5.454177 1.081024 0.000000 16 H 2.744784 3.398268 4.077379 1.080820 1.799468 17 C 3.404396 2.929875 3.279178 2.942409 4.023356 18 H 3.231134 2.931557 3.095844 2.709538 3.733726 19 H 4.125956 3.312951 3.317174 4.022697 5.103564 16 17 18 19 16 H 0.000000 17 C 2.704874 0.000000 18 H 2.096700 1.080416 0.000000 19 H 3.727582 1.080439 1.796034 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7240392 0.6107733 0.5466696 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2809583815 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.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) = -0.117057693373E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.41D-05 Max=6.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=9.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.38D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.63D-08 Max=5.87D-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 0.000058500 -0.000061977 -0.000127593 2 6 0.000018957 0.000037271 0.000000111 3 6 -0.000205514 0.000095669 0.000200646 4 6 -0.000353094 0.000067586 0.000246675 5 6 -0.000338607 -0.000057059 0.000149664 6 6 -0.000122529 -0.000100765 -0.000021121 7 1 0.000024391 -0.000003412 -0.000021639 8 1 0.000013064 0.000009223 -0.000004548 9 1 -0.000040748 -0.000011841 0.000019803 10 1 -0.000006989 -0.000015444 -0.000007029 11 8 0.000945696 0.000140033 -0.000435816 12 16 0.001062243 0.000053881 -0.000776205 13 8 -0.000088510 -0.000519598 -0.000149745 14 6 -0.000538683 0.000118348 0.000402771 15 1 -0.000056973 0.000003552 0.000042263 16 1 -0.000049357 0.000016455 0.000041607 17 6 -0.000272953 0.000188328 0.000368981 18 1 -0.000033365 0.000020681 0.000037405 19 1 -0.000015529 0.000019068 0.000033769 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062243 RMS 0.000275980 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 = 0.008068849 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 6.46142 # 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 -2.742826 -1.171026 -0.509221 2 6 0 -1.622470 -1.549456 0.136137 3 6 0 -0.723303 -0.576164 0.779456 4 6 0 -1.085989 0.860684 0.662797 5 6 0 -2.328007 1.186695 -0.057644 6 6 0 -3.107150 0.236815 -0.609795 7 1 0 -3.411628 -1.894137 -0.974487 8 1 0 -1.340933 -2.598895 0.220634 9 1 0 -2.583815 2.244727 -0.126346 10 1 0 -4.023834 0.480194 -1.143697 11 8 0 1.744045 1.213441 -0.795582 12 16 0 2.151301 -0.137227 -0.763267 13 8 0 3.232604 -0.841530 -0.192840 14 6 0 -0.323366 1.846463 1.166159 15 1 0 -0.567128 2.894946 1.067193 16 1 0 0.607210 1.682432 1.690834 17 6 0 0.375875 -0.999483 1.428865 18 1 0 1.048214 -0.347690 1.967724 19 1 0 0.651397 -2.040453 1.517031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347179 0.000000 3 C 2.468405 1.472976 0.000000 4 C 2.871685 2.524670 1.486500 0.000000 5 C 2.436153 2.832288 2.526556 1.472388 0.000000 6 C 1.457691 2.439559 2.876400 2.468561 1.346924 7 H 1.089339 2.133864 3.469937 3.959588 3.392103 8 H 2.129977 1.089828 2.187508 3.497026 3.922046 9 H 3.440820 3.922869 3.498486 2.186733 1.090683 10 H 2.184049 3.394702 3.963321 3.469744 2.134123 11 O 5.089174 4.453664 3.430923 3.203186 4.138463 12 S 5.008568 4.128519 3.291809 3.675532 4.723863 13 O 5.992864 4.917431 4.082276 4.720158 5.920504 14 C 4.214964 3.779006 2.485681 1.344146 2.439585 15 H 4.873487 4.661901 3.486515 2.137984 2.698903 16 H 4.919877 4.222991 2.775270 2.144540 3.452308 17 C 3.675853 2.442744 1.345036 2.486791 3.781542 18 H 4.602729 3.454202 2.145333 2.778097 4.225556 19 H 4.047511 2.705258 2.139617 3.487810 4.665933 6 7 8 9 10 6 C 0.000000 7 H 2.183269 0.000000 8 H 3.442439 2.492544 0.000000 9 H 2.130566 4.305208 5.012566 0.000000 10 H 1.088391 2.457819 4.305827 2.494441 0.000000 11 O 4.952010 6.022459 5.008362 4.499088 5.824711 12 S 5.273971 5.837597 4.384469 5.338604 6.217574 13 O 6.444312 6.772354 4.916963 6.584840 7.436866 14 C 3.673477 5.302059 4.657325 2.634162 4.571170 15 H 4.040998 5.932534 5.612284 2.431943 4.761080 16 H 4.602083 6.003902 4.928134 3.714963 5.561160 17 C 4.220904 4.574023 2.639198 4.658685 5.307067 18 H 4.924662 5.562221 3.718638 4.929238 6.007662 19 H 4.882214 4.768358 2.441696 5.615162 5.940616 11 12 13 14 15 11 O 0.000000 12 S 1.411101 0.000000 13 O 2.608067 1.410902 0.000000 14 C 2.919474 3.712369 4.660161 0.000000 15 H 3.411585 4.464809 5.476029 1.080986 0.000000 16 H 2.773916 3.423154 4.100159 1.080815 1.799496 17 C 3.423023 2.949757 3.288735 2.942340 4.023263 18 H 3.249180 2.952864 3.111828 2.708883 3.732958 19 H 4.138827 3.327423 3.320196 4.022610 5.103462 16 17 18 19 16 H 0.000000 17 C 2.704591 0.000000 18 H 2.095840 1.080391 0.000000 19 H 3.727202 1.080418 1.796117 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7149310 0.6075205 0.5445529 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.9413523868 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.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) = -0.118378628327E-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 0.000053980 -0.000058156 -0.000113815 2 6 0.000018489 0.000035069 0.000002420 3 6 -0.000191204 0.000088430 0.000186843 4 6 -0.000328636 0.000062376 0.000228351 5 6 -0.000313761 -0.000055221 0.000135053 6 6 -0.000113690 -0.000095228 -0.000018437 7 1 0.000022720 -0.000002993 -0.000019235 8 1 0.000012256 0.000008937 -0.000003941 9 1 -0.000037643 -0.000011361 0.000017682 10 1 -0.000006392 -0.000014560 -0.000006341 11 8 0.000893496 0.000132868 -0.000393003 12 16 0.000993297 0.000052129 -0.000727758 13 8 -0.000101151 -0.000480854 -0.000143514 14 6 -0.000502539 0.000107957 0.000371179 15 1 -0.000052886 0.000003087 0.000038365 16 1 -0.000046600 0.000015175 0.000038606 17 6 -0.000253796 0.000175493 0.000341375 18 1 -0.000031715 0.000018923 0.000035210 19 1 -0.000014226 0.000017929 0.000030961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993297 RMS 0.000257756 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 = 0.008692498 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 6.73068 # 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 -2.741508 -1.172601 -0.512048 2 6 0 -1.622064 -1.548744 0.136159 3 6 0 -0.727932 -0.573899 0.784228 4 6 0 -1.094207 0.862201 0.668458 5 6 0 -2.335716 1.185563 -0.054208 6 6 0 -3.110234 0.234294 -0.610414 7 1 0 -3.406375 -1.896814 -0.981183 8 1 0 -1.337349 -2.597439 0.219343 9 1 0 -2.595012 2.242850 -0.121072 10 1 0 -4.026434 0.475766 -1.146035 11 8 0 1.760819 1.216190 -0.802891 12 16 0 2.160204 -0.136440 -0.770386 13 8 0 3.231577 -0.851317 -0.195036 14 6 0 -0.335885 1.849277 1.175552 15 1 0 -0.582832 2.897168 1.078632 16 1 0 0.593987 1.686863 1.701965 17 6 0 0.369515 -0.995132 1.437631 18 1 0 1.039544 -0.341651 1.977280 19 1 0 0.647356 -2.035442 1.526078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347149 0.000000 3 C 2.468453 1.473020 0.000000 4 C 2.871866 2.524804 1.486588 0.000000 5 C 2.436231 2.832309 2.526588 1.472464 0.000000 6 C 1.457734 2.439518 2.876381 2.468633 1.346907 7 H 1.089321 2.133862 3.469990 3.959747 3.392144 8 H 2.129967 1.089836 2.187509 3.497132 3.922075 9 H 3.440877 3.922880 3.498519 2.186770 1.090671 10 H 2.184053 3.394651 3.963310 3.469823 2.134110 11 O 5.105081 4.468845 3.452136 3.231308 4.164500 12 S 5.016687 4.137871 3.309006 3.695775 4.740664 13 O 5.990114 4.914665 4.088231 4.732249 5.929879 14 C 4.215064 3.779040 2.485683 1.344067 2.439703 15 H 4.873722 4.662017 3.486551 2.137952 2.699171 16 H 4.919747 4.222770 2.775024 2.144342 3.452333 17 C 3.675759 2.442684 1.344902 2.486724 3.781439 18 H 4.602563 3.454123 2.145061 2.777619 4.225127 19 H 4.047573 2.705369 2.139595 3.487820 4.665929 6 7 8 9 10 6 C 0.000000 7 H 2.183297 0.000000 8 H 3.442431 2.492591 0.000000 9 H 2.130542 4.305220 5.012585 0.000000 10 H 1.088403 2.457801 4.305813 2.494415 0.000000 11 O 4.972758 6.035103 5.018702 4.526828 5.844507 12 S 5.285882 5.842101 4.389642 5.356744 6.228193 13 O 6.447454 6.765611 4.908741 6.597612 7.439373 14 C 3.673535 5.302133 4.657312 2.634348 4.571264 15 H 4.041230 5.932748 5.612342 2.432343 4.761379 16 H 4.601990 6.003742 4.927826 3.715145 5.561128 17 C 4.220738 4.573952 2.639128 4.658594 5.306904 18 H 4.924280 5.562125 3.718675 4.928765 6.007279 19 H 4.882191 4.768470 2.441813 5.615144 5.940595 11 12 13 14 15 11 O 0.000000 12 S 1.410735 0.000000 13 O 2.609061 1.410644 0.000000 14 C 2.951475 3.736336 4.679584 0.000000 15 H 3.443620 4.488417 5.497553 1.080949 0.000000 16 H 2.803094 3.448187 4.122846 1.080810 1.799523 17 C 3.441745 2.969723 3.298134 2.942267 4.023163 18 H 3.267484 2.974501 3.127895 2.708272 3.732240 19 H 4.151747 3.341954 3.323038 4.022521 5.103353 16 17 18 19 16 H 0.000000 17 C 2.704322 0.000000 18 H 2.095039 1.080369 0.000000 19 H 3.726841 1.080400 1.796197 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7059372 0.6043002 0.5424406 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.6054953499 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.chk" B after Tr= -0.000487 0.000125 0.000393 Rot= 1.000000 -0.000022 0.000055 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119610434381E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.38D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.95D-06 Max=5.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=9.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.35D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.54D-08 Max=5.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050010 -0.000054626 -0.000101734 2 6 0.000017339 0.000032704 0.000005162 3 6 -0.000178457 0.000081105 0.000175109 4 6 -0.000305638 0.000057123 0.000211401 5 6 -0.000290324 -0.000053475 0.000121714 6 6 -0.000104809 -0.000089779 -0.000016697 7 1 0.000021218 -0.000002586 -0.000017121 8 1 0.000011401 0.000008597 -0.000003282 9 1 -0.000034720 -0.000010886 0.000015771 10 1 -0.000005738 -0.000013688 -0.000005812 11 8 0.000843289 0.000126203 -0.000352984 12 16 0.000930836 0.000051947 -0.000684582 13 8 -0.000112951 -0.000444058 -0.000138442 14 6 -0.000467617 0.000098097 0.000341081 15 1 -0.000048960 0.000002671 0.000034725 16 1 -0.000043820 0.000013941 0.000035599 17 6 -0.000237569 0.000162714 0.000318142 18 1 -0.000030255 0.000017222 0.000033274 19 1 -0.000013233 0.000016774 0.000028677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930836 RMS 0.000240966 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 = 0.009415266 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 6.99993 # 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 -2.740204 -1.174190 -0.514766 2 6 0 -1.621667 -1.548048 0.136264 3 6 0 -0.732580 -0.571666 0.789032 4 6 0 -1.102406 0.863668 0.674067 5 6 0 -2.343352 1.184390 -0.050879 6 6 0 -3.113288 0.231742 -0.611036 7 1 0 -3.401160 -1.899495 -0.987681 8 1 0 -1.333788 -2.595987 0.218183 9 1 0 -2.606085 2.240924 -0.116017 10 1 0 -4.028990 0.471307 -1.148383 11 8 0 1.777761 1.219038 -0.809920 12 16 0 2.169115 -0.135587 -0.777605 13 8 0 3.230274 -0.861106 -0.197267 14 6 0 -0.348339 1.852037 1.184790 15 1 0 -0.598388 2.899326 1.089728 16 1 0 0.580749 1.691251 1.713072 17 6 0 0.363122 -0.990824 1.446433 18 1 0 1.030732 -0.335702 1.987054 19 1 0 0.643301 -2.030471 1.535108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347121 0.000000 3 C 2.468497 1.473060 0.000000 4 C 2.872033 2.524924 1.486665 0.000000 5 C 2.436305 2.832326 2.526613 1.472534 0.000000 6 C 1.457774 2.439476 2.876357 2.468697 1.346891 7 H 1.089302 2.133861 3.470038 3.959892 3.392183 8 H 2.129959 1.089845 2.187509 3.497225 3.922100 9 H 3.440929 3.922887 3.498543 2.186805 1.090659 10 H 2.184057 3.394602 3.963293 3.469894 2.134098 11 O 5.121198 4.484210 3.473483 3.259428 4.190576 12 S 5.024857 4.147316 3.326311 3.716007 4.757397 13 O 5.987106 4.911666 4.093992 4.744069 5.938922 14 C 4.215158 3.779067 2.485679 1.343997 2.439817 15 H 4.873941 4.662116 3.486576 2.137922 2.699424 16 H 4.919628 4.222561 2.774793 2.144163 3.452362 17 C 3.675670 2.442627 1.344779 2.486657 3.781336 18 H 4.602403 3.454045 2.144808 2.777175 4.224724 19 H 4.047629 2.705472 2.139577 3.487825 4.665917 6 7 8 9 10 6 C 0.000000 7 H 2.183324 0.000000 8 H 3.442423 2.492636 0.000000 9 H 2.130520 4.305231 5.012599 0.000000 10 H 1.088414 2.457784 4.305800 2.494390 0.000000 11 O 4.993663 6.047981 5.029230 4.554543 5.864471 12 S 5.297778 5.846662 4.394939 5.374760 6.238774 13 O 6.450295 6.758618 4.900314 6.610014 7.441563 14 C 3.673593 5.302201 4.657291 2.634530 4.571357 15 H 4.041451 5.932945 5.612385 2.432727 4.761664 16 H 4.601908 6.003593 4.927531 3.715323 5.561105 17 C 4.220577 4.573883 2.639062 4.658502 5.306745 18 H 4.923917 5.562028 3.718702 4.928321 6.006914 19 H 4.882161 4.768573 2.441922 5.615117 5.940566 11 12 13 14 15 11 O 0.000000 12 S 1.410394 0.000000 13 O 2.610007 1.410401 0.000000 14 C 2.983263 3.760215 4.698691 0.000000 15 H 3.475358 4.511840 5.518683 1.080914 0.000000 16 H 2.832192 3.473285 4.145348 1.080805 1.799547 17 C 3.460610 2.989880 3.307437 2.942192 4.023059 18 H 3.286081 2.996547 3.144089 2.707704 3.731572 19 H 4.164789 3.356685 3.325803 4.022429 5.103239 16 17 18 19 16 H 0.000000 17 C 2.704068 0.000000 18 H 2.094298 1.080352 0.000000 19 H 3.726499 1.080384 1.796274 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6970384 0.6011126 0.5403350 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2733202946 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.chk" B after Tr= -0.000486 0.000121 0.000393 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) = -0.120759564650E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-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 0.000046494 -0.000051383 -0.000091109 2 6 0.000015673 0.000030213 0.000008147 3 6 -0.000167092 0.000073725 0.000165158 4 6 -0.000284010 0.000051851 0.000195585 5 6 -0.000268268 -0.000051831 0.000109540 6 6 -0.000096070 -0.000084473 -0.000015610 7 1 0.000019869 -0.000002193 -0.000015264 8 1 0.000010523 0.000008208 -0.000002606 9 1 -0.000031980 -0.000010422 0.000014052 10 1 -0.000005058 -0.000012835 -0.000005396 11 8 0.000795167 0.000120087 -0.000315430 12 16 0.000874302 0.000053017 -0.000645910 13 8 -0.000123995 -0.000409128 -0.000134516 14 6 -0.000433842 0.000088828 0.000312268 15 1 -0.000045176 0.000002319 0.000031291 16 1 -0.000041029 0.000012762 0.000032624 17 6 -0.000224002 0.000150073 0.000298735 18 1 -0.000028990 0.000015580 0.000031591 19 1 -0.000012515 0.000015604 0.000026850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874302 RMS 0.000225496 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 = 0.000000017 at pt 57 Maximum DWI gradient std dev = 0.010250001 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 7.26918 # 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 -2.738910 -1.175794 -0.517384 2 6 0 -1.621293 -1.547378 0.136468 3 6 0 -0.737260 -0.569481 0.793897 4 6 0 -1.110570 0.865076 0.679619 5 6 0 -2.350904 1.183175 -0.047658 6 6 0 -3.116295 0.229162 -0.611674 7 1 0 -3.395977 -1.902178 -0.994006 8 1 0 -1.330280 -2.594553 0.217180 9 1 0 -2.617016 2.238949 -0.111175 10 1 0 -4.031481 0.466828 -1.150763 11 8 0 1.794852 1.221995 -0.816639 12 16 0 2.178046 -0.134644 -0.784946 13 8 0 3.228681 -0.870889 -0.199548 14 6 0 -0.360687 1.854731 1.193833 15 1 0 -0.613741 2.901412 1.100433 16 1 0 0.567558 1.695575 1.724077 17 6 0 0.356652 -0.986588 1.455335 18 1 0 1.021742 -0.329871 1.997097 19 1 0 0.639164 -2.025570 1.544217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347095 0.000000 3 C 2.468537 1.473095 0.000000 4 C 2.872186 2.525031 1.486733 0.000000 5 C 2.436375 2.832340 2.526631 1.472598 0.000000 6 C 1.457810 2.439435 2.876329 2.468756 1.346877 7 H 1.089284 2.133860 3.470080 3.960025 3.392219 8 H 2.129953 1.089853 2.187508 3.497307 3.922122 9 H 3.440978 3.922890 3.498560 2.186838 1.090647 10 H 2.184059 3.394553 3.963273 3.469959 2.134088 11 O 5.137504 4.499766 3.494968 3.287500 4.216649 12 S 5.033094 4.156897 3.343775 3.736226 4.774057 13 O 5.983822 4.908441 4.099569 4.755587 5.947606 14 C 4.215244 3.779086 2.485671 1.343934 2.439928 15 H 4.874144 4.662202 3.486592 2.137894 2.699664 16 H 4.919516 4.222359 2.774575 2.144001 3.452394 17 C 3.675585 2.442573 1.344664 2.486591 3.781232 18 H 4.602250 3.453968 2.144572 2.776761 4.224342 19 H 4.047678 2.705566 2.139560 3.487826 4.665899 6 7 8 9 10 6 C 0.000000 7 H 2.183348 0.000000 8 H 3.442414 2.492681 0.000000 9 H 2.130499 4.305242 5.012609 0.000000 10 H 1.088424 2.457768 4.305787 2.494367 0.000000 11 O 5.014688 6.061075 5.039968 4.582188 5.884562 12 S 5.309654 5.851292 4.400427 5.392636 6.249305 13 O 6.452804 6.751357 4.891708 6.622014 7.443403 14 C 3.673650 5.302263 4.657262 2.634709 4.571447 15 H 4.041659 5.933126 5.612415 2.433097 4.761935 16 H 4.601834 6.003450 4.927243 3.715497 5.561087 17 C 4.220419 4.573817 2.639000 4.658406 5.306588 18 H 4.923571 5.561932 3.718723 4.927901 6.006564 19 H 4.882126 4.768665 2.442024 5.615082 5.940529 11 12 13 14 15 11 O 0.000000 12 S 1.410076 0.000000 13 O 2.610906 1.410171 0.000000 14 C 3.014747 3.783959 4.717422 0.000000 15 H 3.506698 4.535016 5.539351 1.080880 0.000000 16 H 2.861078 3.498367 4.167570 1.080800 1.799568 17 C 3.479674 3.010339 3.316711 2.942117 4.022955 18 H 3.305011 3.019091 3.160463 2.707181 3.730952 19 H 4.178030 3.371759 3.328604 4.022338 5.103123 16 17 18 19 16 H 0.000000 17 C 2.703831 0.000000 18 H 2.093622 1.080337 0.000000 19 H 3.726177 1.080368 1.796347 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6882167 0.5979577 0.5382376 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9447613720 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.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) = -0.121832066039E-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=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.85D-06 Max=5.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=9.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.32D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.45D-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 0.000043350 -0.000048422 -0.000081743 2 6 0.000013642 0.000027629 0.000011226 3 6 -0.000156930 0.000066328 0.000156733 4 6 -0.000263701 0.000046591 0.000180764 5 6 -0.000247580 -0.000050285 0.000098453 6 6 -0.000087619 -0.000079370 -0.000014972 7 1 0.000018656 -0.000001816 -0.000013623 8 1 0.000009642 0.000007780 -0.000001934 9 1 -0.000029416 -0.000009968 0.000012505 10 1 -0.000004382 -0.000012008 -0.000005058 11 8 0.000749264 0.000114533 -0.000280166 12 16 0.000823214 0.000055078 -0.000611070 13 8 -0.000134356 -0.000376018 -0.000131703 14 6 -0.000401198 0.000080187 0.000284608 15 1 -0.000041538 0.000002033 0.000028045 16 1 -0.000038240 0.000011650 0.000029709 17 6 -0.000212858 0.000137659 0.000282667 18 1 -0.000027913 0.000013998 0.000030144 19 1 -0.000012037 0.000014421 0.000025417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823214 RMS 0.000211263 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 = 0.011205854 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 7.53842 # 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 -2.737627 -1.177413 -0.519909 2 6 0 -1.620959 -1.546744 0.136787 3 6 0 -0.741987 -0.567361 0.798846 4 6 0 -1.118685 0.866414 0.685107 5 6 0 -2.358356 1.181915 -0.044547 6 6 0 -3.119245 0.226557 -0.612337 7 1 0 -3.390825 -1.904858 -1.000178 8 1 0 -1.326854 -2.593150 0.216358 9 1 0 -2.627783 2.236926 -0.106545 10 1 0 -4.033888 0.462337 -1.153191 11 8 0 1.812069 1.225070 -0.823020 12 16 0 2.187008 -0.133591 -0.792429 13 8 0 3.226783 -0.880655 -0.201894 14 6 0 -0.372883 1.857348 1.202635 15 1 0 -0.628830 2.903421 1.110689 16 1 0 0.554478 1.699819 1.734898 17 6 0 0.350060 -0.982451 1.464405 18 1 0 1.012535 -0.324187 2.007467 19 1 0 0.634874 -2.020771 1.553499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347071 0.000000 3 C 2.468574 1.473127 0.000000 4 C 2.872327 2.525126 1.486791 0.000000 5 C 2.436441 2.832351 2.526643 1.472657 0.000000 6 C 1.457843 2.439394 2.876299 2.468809 1.346865 7 H 1.089267 2.133860 3.470119 3.960145 3.392254 8 H 2.129948 1.089860 2.187506 3.497376 3.922140 9 H 3.441024 3.922890 3.498569 2.186869 1.090634 10 H 2.184060 3.394506 3.963248 3.470018 2.134078 11 O 5.153982 4.515514 3.516598 3.315479 4.242679 12 S 5.041414 4.166660 3.361447 3.756425 4.790638 13 O 5.980250 4.904996 4.104969 4.766771 5.955898 14 C 4.215323 3.779096 2.485659 1.343877 2.440036 15 H 4.874329 4.662272 3.486601 2.137868 2.699892 16 H 4.919408 4.222162 2.774369 2.143852 3.452427 17 C 3.675503 2.442522 1.344558 2.486527 3.781128 18 H 4.602102 3.453894 2.144352 2.776376 4.223980 19 H 4.047720 2.705653 2.139544 3.487823 4.665873 6 7 8 9 10 6 C 0.000000 7 H 2.183370 0.000000 8 H 3.442404 2.492725 0.000000 9 H 2.130480 4.305251 5.012616 0.000000 10 H 1.088433 2.457754 4.305775 2.494346 0.000000 11 O 5.035799 6.074367 5.050936 4.609716 5.904743 12 S 5.321509 5.856002 4.406167 5.410361 6.259778 13 O 6.454955 6.743811 4.882949 6.633577 7.444860 14 C 3.673704 5.302315 4.657224 2.634883 4.571534 15 H 4.041855 5.933290 5.612430 2.433453 4.762191 16 H 4.601766 6.003311 4.926962 3.715668 5.561072 17 C 4.220264 4.573753 2.638942 4.658307 5.306432 18 H 4.923240 5.561837 3.718738 4.927501 6.006227 19 H 4.882083 4.768748 2.442119 5.615039 5.940483 11 12 13 14 15 11 O 0.000000 12 S 1.409778 0.000000 13 O 2.611760 1.409953 0.000000 14 C 3.045828 3.807514 4.735711 0.000000 15 H 3.537525 4.557878 5.559484 1.080848 0.000000 16 H 2.889613 3.523341 4.189418 1.080796 1.799587 17 C 3.498990 3.031211 3.326026 2.942045 4.022853 18 H 3.324320 3.042224 3.177078 2.706702 3.730381 19 H 4.191553 3.387321 3.331556 4.022250 5.103009 16 17 18 19 16 H 0.000000 17 C 2.703613 0.000000 18 H 2.093014 1.080325 0.000000 19 H 3.725877 1.080355 1.796417 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6794562 0.5948360 0.5361504 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6197685164 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.chk" B after Tr= -0.000484 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) = -0.122833727962E-01 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.33D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=9.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.41D-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 0.000040517 -0.000045751 -0.000073455 2 6 0.000011358 0.000024978 0.000014269 3 6 -0.000147808 0.000058971 0.000149629 4 6 -0.000244652 0.000041377 0.000166811 5 6 -0.000228242 -0.000048836 0.000088362 6 6 -0.000079584 -0.000074510 -0.000014603 7 1 0.000017562 -0.000001457 -0.000012173 8 1 0.000008779 0.000007327 -0.000001291 9 1 -0.000027025 -0.000009526 0.000011123 10 1 -0.000003731 -0.000011215 -0.000004767 11 8 0.000705747 0.000109527 -0.000247130 12 16 0.000777130 0.000057900 -0.000579467 13 8 -0.000144096 -0.000344694 -0.000129954 14 6 -0.000369736 0.000072204 0.000258085 15 1 -0.000038043 0.000001818 0.000024968 16 1 -0.000035475 0.000010612 0.000026891 17 6 -0.000203912 0.000125560 0.000269472 18 1 -0.000027016 0.000012479 0.000028902 19 1 -0.000011770 0.000013237 0.000024327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777130 RMS 0.000198204 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 = 0.012295282 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 7.80767 # 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 -2.736354 -1.179049 -0.522348 2 6 0 -1.620679 -1.546157 0.137232 3 6 0 -0.746776 -0.565324 0.803902 4 6 0 -1.126731 0.867672 0.690521 5 6 0 -2.365693 1.180609 -0.041547 6 6 0 -3.122125 0.223930 -0.613032 7 1 0 -3.385700 -1.907531 -1.006214 8 1 0 -1.323535 -2.591793 0.215734 9 1 0 -2.638368 2.234855 -0.102124 10 1 0 -4.036198 0.457844 -1.155675 11 8 0 1.829393 1.228272 -0.829029 12 16 0 2.196012 -0.132406 -0.800069 13 8 0 3.224567 -0.890394 -0.204324 14 6 0 -0.384879 1.859879 1.211147 15 1 0 -0.643586 2.905348 1.120435 16 1 0 0.541575 1.703966 1.745453 17 6 0 0.343301 -0.978442 1.473705 18 1 0 1.003069 -0.318681 2.018223 19 1 0 0.630361 -2.016108 1.563048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347050 0.000000 3 C 2.468606 1.473157 0.000000 4 C 2.872456 2.525210 1.486842 0.000000 5 C 2.436503 2.832360 2.526650 1.472712 0.000000 6 C 1.457873 2.439353 2.876266 2.468855 1.346854 7 H 1.089249 2.133860 3.470153 3.960253 3.392286 8 H 2.129945 1.089868 2.187503 3.497435 3.922156 9 H 3.441066 3.922886 3.498572 2.186898 1.090622 10 H 2.184060 3.394460 3.963219 3.470071 2.134070 11 O 5.170618 4.531459 3.538376 3.343312 4.268624 12 S 5.049834 4.176644 3.379370 3.776590 4.807132 13 O 5.976373 4.901336 4.110201 4.777587 5.963770 14 C 4.215391 3.779097 2.485644 1.343827 2.440138 15 H 4.874496 4.662327 3.486603 2.137844 2.700107 16 H 4.919300 4.221969 2.774174 2.143715 3.452460 17 C 3.675424 2.442474 1.344459 2.486465 3.781023 18 H 4.601958 3.453822 2.144147 2.776018 4.223634 19 H 4.047754 2.705733 2.139529 3.487817 4.665841 6 7 8 9 10 6 C 0.000000 7 H 2.183390 0.000000 8 H 3.442394 2.492769 0.000000 9 H 2.130462 4.305259 5.012620 0.000000 10 H 1.088442 2.457741 4.305763 2.494326 0.000000 11 O 5.056964 6.087845 5.062152 4.637078 5.924982 12 S 5.333342 5.860808 4.412216 5.427916 6.270190 13 O 6.456722 6.735965 4.874057 6.644669 7.445906 14 C 3.673754 5.302358 4.657178 2.635052 4.571616 15 H 4.042036 5.933433 5.612430 2.433796 4.762432 16 H 4.601701 6.003172 4.926684 3.715834 5.561058 17 C 4.220111 4.573691 2.638888 4.658204 5.306275 18 H 4.922921 5.561741 3.718749 4.927117 6.005899 19 H 4.882033 4.768820 2.442207 5.614987 5.940427 11 12 13 14 15 11 O 0.000000 12 S 1.409500 0.000000 13 O 2.612568 1.409746 0.000000 14 C 3.076402 3.830820 4.753489 0.000000 15 H 3.567719 4.580349 5.579001 1.080816 0.000000 16 H 2.917657 3.548113 4.210793 1.080791 1.799603 17 C 3.518613 3.052599 3.335450 2.941980 4.022756 18 H 3.344057 3.066036 3.193997 2.706269 3.729860 19 H 4.205439 3.403516 3.334777 4.022167 5.102899 16 17 18 19 16 H 0.000000 17 C 2.703419 0.000000 18 H 2.092482 1.080315 0.000000 19 H 3.725602 1.080342 1.796484 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6707439 0.5917482 0.5340750 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.2983224697 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.chk" B after Tr= -0.000482 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) = -0.123770175372E-01 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -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 0.000037939 -0.000043354 -0.000066104 2 6 0.000008948 0.000022308 0.000017206 3 6 -0.000139596 0.000051701 0.000143646 4 6 -0.000226844 0.000036240 0.000153673 5 6 -0.000210240 -0.000047478 0.000079213 6 6 -0.000072057 -0.000069943 -0.000014379 7 1 0.000016576 -0.000001120 -0.000010893 8 1 0.000007944 0.000006856 -0.000000683 9 1 -0.000024805 -0.000009094 0.000009884 10 1 -0.000003121 -0.000010463 -0.000004513 11 8 0.000664780 0.000105025 -0.000216339 12 16 0.000735621 0.000061287 -0.000550567 13 8 -0.000153258 -0.000315138 -0.000129198 14 6 -0.000339532 0.000064891 0.000232736 15 1 -0.000034705 0.000001667 0.000022062 16 1 -0.000032752 0.000009651 0.000024184 17 6 -0.000196921 0.000113880 0.000258712 18 1 -0.000026296 0.000011026 0.000027844 19 1 -0.000011680 0.000012058 0.000023515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735621 RMS 0.000186269 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 = 0.013520497 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 8.07691 # 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 -2.735092 -1.180705 -0.524706 2 6 0 -1.620466 -1.545629 0.137812 3 6 0 -0.751639 -0.563387 0.809085 4 6 0 -1.134690 0.868842 0.695847 5 6 0 -2.372901 1.179255 -0.038661 6 6 0 -3.124927 0.221284 -0.613762 7 1 0 -3.380603 -1.910196 -1.012130 8 1 0 -1.320344 -2.590496 0.215321 9 1 0 -2.648749 2.232738 -0.097910 10 1 0 -4.038401 0.453358 -1.158217 11 8 0 1.846803 1.231611 -0.834641 12 16 0 2.205064 -0.131066 -0.807876 13 8 0 3.222019 -0.900097 -0.206856 14 6 0 -0.396623 1.862313 1.219317 15 1 0 -0.657941 2.907186 1.129604 16 1 0 0.528916 1.708002 1.755659 17 6 0 0.336329 -0.974589 1.483294 18 1 0 0.993303 -0.313384 2.029422 19 1 0 0.625555 -2.011615 1.572952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347030 0.000000 3 C 2.468636 1.473183 0.000000 4 C 2.872574 2.525282 1.486886 0.000000 5 C 2.436562 2.832366 2.526651 1.472762 0.000000 6 C 1.457901 2.439313 2.876230 2.468897 1.346845 7 H 1.089231 2.133860 3.470184 3.960349 3.392317 8 H 2.129944 1.089875 2.187499 3.497483 3.922169 9 H 3.441105 3.922880 3.498568 2.186925 1.090610 10 H 2.184059 3.394415 3.963187 3.470118 2.134062 11 O 5.187397 4.547601 3.560302 3.370949 4.294442 12 S 5.058365 4.186883 3.397581 3.796703 4.823525 13 O 5.972180 4.897465 4.115272 4.787998 5.971191 14 C 4.215449 3.779089 2.485627 1.343781 2.440236 15 H 4.874644 4.662367 3.486601 2.137822 2.700311 16 H 4.919191 4.221775 2.773992 2.143590 3.452492 17 C 3.675347 2.442428 1.344366 2.486405 3.780916 18 H 4.601819 3.453752 2.143955 2.775686 4.223301 19 H 4.047780 2.705805 2.139514 3.487808 4.665800 6 7 8 9 10 6 C 0.000000 7 H 2.183409 0.000000 8 H 3.442384 2.492813 0.000000 9 H 2.130445 4.305266 5.012620 0.000000 10 H 1.088450 2.457728 4.305751 2.494309 0.000000 11 O 5.078153 6.101494 5.073632 4.664226 5.945250 12 S 5.345150 5.865722 4.418623 5.445284 6.280536 13 O 6.458079 6.727807 4.865053 6.655256 7.446517 14 C 3.673799 5.302388 4.657121 2.635218 4.571692 15 H 4.042204 5.933556 5.612415 2.434130 4.762657 16 H 4.601636 6.003029 4.926407 3.715996 5.561042 17 C 4.219959 4.573630 2.638840 4.658095 5.306117 18 H 4.922612 5.561646 3.718758 4.926746 6.005579 19 H 4.881974 4.768882 2.442291 5.614925 5.940358 11 12 13 14 15 11 O 0.000000 12 S 1.409240 0.000000 13 O 2.613334 1.409550 0.000000 14 C 3.106362 3.853809 4.770686 0.000000 15 H 3.597158 4.602347 5.597822 1.080785 0.000000 16 H 2.945068 3.572584 4.231601 1.080785 1.799616 17 C 3.538598 3.074600 3.345050 2.941924 4.022667 18 H 3.364272 3.090609 3.211284 2.705886 3.729390 19 H 4.219771 3.420476 3.338385 4.022091 5.102796 16 17 18 19 16 H 0.000000 17 C 2.703251 0.000000 18 H 2.092033 1.080306 0.000000 19 H 3.725355 1.080329 1.796549 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6620699 0.5886957 0.5320136 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.9804489421 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.chk" B after Tr= -0.000479 0.000096 0.000390 Rot= 1.000000 -0.000002 0.000056 -0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124646902850E-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=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=6.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.60D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.83D-07 Max=9.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.25D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.34D-08 Max=5.43D-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 0.000035583 -0.000041238 -0.000059561 2 6 0.000006494 0.000019647 0.000019954 3 6 -0.000132132 0.000044589 0.000138639 4 6 -0.000210238 0.000031233 0.000141317 5 6 -0.000193552 -0.000046202 0.000070947 6 6 -0.000065097 -0.000065698 -0.000014224 7 1 0.000015684 -0.000000810 -0.000009753 8 1 0.000007149 0.000006375 -0.000000123 9 1 -0.000022752 -0.000008673 0.000008781 10 1 -0.000002565 -0.000009755 -0.000004278 11 8 0.000626500 0.000100955 -0.000187840 12 16 0.000698252 0.000065063 -0.000523901 13 8 -0.000161875 -0.000287326 -0.000129337 14 6 -0.000310692 0.000058235 0.000208622 15 1 -0.000031528 0.000001575 0.000019321 16 1 -0.000030100 0.000008769 0.000021625 17 6 -0.000191653 0.000102719 0.000249946 18 1 -0.000025737 0.000009644 0.000026932 19 1 -0.000011741 0.000010898 0.000022933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698252 RMS 0.000175408 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 = 0.014886732 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 8.34615 # 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 -2.733843 -1.182382 -0.526984 2 6 0 -1.620330 -1.545170 0.138534 3 6 0 -0.756585 -0.561566 0.814409 4 6 0 -1.142541 0.869914 0.701073 5 6 0 -2.379966 1.177852 -0.035890 6 6 0 -3.127644 0.218621 -0.614529 7 1 0 -3.375537 -1.912848 -1.017936 8 1 0 -1.317302 -2.589273 0.215129 9 1 0 -2.658905 2.230576 -0.093902 10 1 0 -4.040490 0.448887 -1.160815 11 8 0 1.864277 1.235098 -0.839829 12 16 0 2.214167 -0.129553 -0.815854 13 8 0 3.219127 -0.909749 -0.209510 14 6 0 -0.408063 1.864641 1.227095 15 1 0 -0.671824 2.908934 1.138131 16 1 0 0.516568 1.711912 1.765441 17 6 0 0.329105 -0.970921 1.493226 18 1 0 0.983197 -0.308328 2.041114 19 1 0 0.620391 -2.007323 1.583288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347012 0.000000 3 C 2.468663 1.473207 0.000000 4 C 2.872679 2.525344 1.486923 0.000000 5 C 2.436618 2.832369 2.526647 1.472807 0.000000 6 C 1.457928 2.439274 2.876191 2.468932 1.346837 7 H 1.089213 2.133861 3.470211 3.960433 3.392345 8 H 2.129944 1.089882 2.187495 3.497521 3.922179 9 H 3.441142 3.922872 3.498558 2.186950 1.090597 10 H 2.184058 3.394370 3.963150 3.470159 2.134054 11 O 5.204305 4.563942 3.582377 3.398337 4.320092 12 S 5.067021 4.197403 3.416103 3.816738 4.839804 13 O 5.967661 4.893387 4.120185 4.797969 5.978132 14 C 4.215495 3.779070 2.485610 1.343740 2.440330 15 H 4.874772 4.662392 3.486595 2.137802 2.700504 16 H 4.919077 4.221580 2.773821 2.143474 3.452524 17 C 3.675271 2.442386 1.344279 2.486347 3.780805 18 H 4.601683 3.453685 2.143776 2.775378 4.222977 19 H 4.047797 2.705870 2.139498 3.487796 4.665749 6 7 8 9 10 6 C 0.000000 7 H 2.183426 0.000000 8 H 3.442374 2.492856 0.000000 9 H 2.130430 4.305272 5.012618 0.000000 10 H 1.088458 2.457716 4.305739 2.494293 0.000000 11 O 5.099339 6.115304 5.085390 4.691115 5.965521 12 S 5.356930 5.870755 4.425429 5.462441 6.290813 13 O 6.459006 6.719327 4.855956 6.665304 7.446671 14 C 3.673837 5.302404 4.657053 2.635380 4.571761 15 H 4.042357 5.933656 5.612384 2.434454 4.762867 16 H 4.601570 6.002879 4.926128 3.716153 5.561024 17 C 4.219805 4.573569 2.638797 4.657979 5.305954 18 H 4.922309 5.561550 3.718767 4.926381 6.005261 19 H 4.881904 4.768934 2.442372 5.614850 5.940276 11 12 13 14 15 11 O 0.000000 12 S 1.408997 0.000000 13 O 2.614056 1.409363 0.000000 14 C 3.135606 3.876408 4.787231 0.000000 15 H 3.625722 4.623787 5.615868 1.080755 0.000000 16 H 2.971717 3.596654 4.251749 1.080780 1.799626 17 C 3.558991 3.097290 3.354888 2.941880 4.022589 18 H 3.385010 3.116009 3.228993 2.705554 3.728973 19 H 4.234625 3.438317 3.342488 4.022026 5.102701 16 17 18 19 16 H 0.000000 17 C 2.703116 0.000000 18 H 2.091675 1.080300 0.000000 19 H 3.725140 1.080318 1.796613 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6534283 0.5856803 0.5299682 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.6662304562 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.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) = -0.125469252634E-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=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.72D-07 Max=9.28D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.22D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.30D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.12D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033425 -0.000039378 -0.000053719 2 6 0.000004069 0.000017032 0.000022495 3 6 -0.000125292 0.000037691 0.000134450 4 6 -0.000194806 0.000026393 0.000129754 5 6 -0.000178132 -0.000044999 0.000063481 6 6 -0.000058747 -0.000061800 -0.000014062 7 1 0.000014877 -0.000000528 -0.000008742 8 1 0.000006405 0.000005897 0.000000382 9 1 -0.000020858 -0.000008262 0.000007798 10 1 -0.000002067 -0.000009098 -0.000004058 11 8 0.000591033 0.000097262 -0.000161682 12 16 0.000664485 0.000069045 -0.000499000 13 8 -0.000169924 -0.000261249 -0.000130276 14 6 -0.000283324 0.000052216 0.000185813 15 1 -0.000028528 0.000001523 0.000016755 16 1 -0.000027537 0.000007965 0.000019222 17 6 -0.000187841 0.000092174 0.000242724 18 1 -0.000025321 0.000008340 0.000026138 19 1 -0.000011917 0.000009777 0.000022527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664485 RMS 0.000165557 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 = 0.016391077 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 8.61538 # 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 -2.732611 -1.184082 -0.529185 2 6 0 -1.620281 -1.544790 0.139402 3 6 0 -0.761622 -0.559877 0.819884 4 6 0 -1.150262 0.870880 0.706184 5 6 0 -2.386872 1.176398 -0.033236 6 6 0 -3.130270 0.215943 -0.615331 7 1 0 -3.370505 -1.915486 -1.023640 8 1 0 -1.314425 -2.588136 0.215161 9 1 0 -2.668818 2.228370 -0.090097 10 1 0 -4.042463 0.444437 -1.163462 11 8 0 1.881798 1.238740 -0.844576 12 16 0 2.223320 -0.127850 -0.823998 13 8 0 3.215882 -0.919339 -0.212304 14 6 0 -0.419150 1.866856 1.234431 15 1 0 -0.685167 2.910587 1.145957 16 1 0 0.504592 1.715683 1.774727 17 6 0 0.321595 -0.967462 1.503539 18 1 0 0.972719 -0.303538 2.053338 19 1 0 0.614813 -2.003263 1.594121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346995 0.000000 3 C 2.468687 1.473229 0.000000 4 C 2.872774 2.525395 1.486955 0.000000 5 C 2.436671 2.832371 2.526638 1.472850 0.000000 6 C 1.457952 2.439235 2.876148 2.468962 1.346829 7 H 1.089195 2.133862 3.470234 3.960505 3.392370 8 H 2.129946 1.089889 2.187491 3.497549 3.922188 9 H 3.441177 3.922861 3.498540 2.186973 1.090584 10 H 2.184055 3.394326 3.963108 3.470195 2.134048 11 O 5.221332 4.580482 3.604597 3.425429 4.345538 12 S 5.075804 4.208222 3.434949 3.836662 4.855949 13 O 5.962807 4.889107 4.124944 4.807465 5.984566 14 C 4.215526 3.779038 2.485592 1.343703 2.440419 15 H 4.874878 4.662400 3.486587 2.137783 2.700687 16 H 4.918956 4.221381 2.773661 2.143367 3.452554 17 C 3.675196 2.442347 1.344199 2.486291 3.780689 18 H 4.601549 3.453622 2.143609 2.775092 4.222660 19 H 4.047805 2.705928 2.139481 3.487781 4.665688 6 7 8 9 10 6 C 0.000000 7 H 2.183441 0.000000 8 H 3.442364 2.492900 0.000000 9 H 2.130416 4.305277 5.012614 0.000000 10 H 1.088464 2.457705 4.305728 2.494280 0.000000 11 O 5.120497 6.129265 5.097437 4.717702 5.985773 12 S 5.368674 5.875915 4.432662 5.479361 6.301015 13 O 6.459485 6.710519 4.846781 6.674781 7.446353 14 C 3.673868 5.302404 4.656971 2.635540 4.571823 15 H 4.042495 5.933731 5.612335 2.434773 4.763061 16 H 4.601502 6.002718 4.925843 3.716308 5.561002 17 C 4.219648 4.573509 2.638761 4.657853 5.305786 18 H 4.922009 5.561453 3.718778 4.926019 6.004942 19 H 4.881823 4.768976 2.442450 5.614761 5.940178 11 12 13 14 15 11 O 0.000000 12 S 1.408769 0.000000 13 O 2.614738 1.409186 0.000000 14 C 3.164042 3.898543 4.803060 0.000000 15 H 3.653300 4.644580 5.633063 1.080725 0.000000 16 H 2.997485 3.620223 4.271151 1.080774 1.799632 17 C 3.579833 3.120726 3.365015 2.941850 4.022524 18 H 3.406311 3.142282 3.247172 2.705276 3.728610 19 H 4.250067 3.457133 3.347181 4.021974 5.102619 16 17 18 19 16 H 0.000000 17 C 2.703017 0.000000 18 H 2.091417 1.080295 0.000000 19 H 3.724960 1.080307 1.796675 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6448176 0.5827044 0.5279413 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.3558049058 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.chk" B after Tr= -0.000474 0.000077 0.000389 Rot= 1.000000 0.000009 0.000057 -0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126242341765E-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 0.000031454 -0.000037766 -0.000048489 2 6 0.000001748 0.000014496 0.000024803 3 6 -0.000118942 0.000031077 0.000130938 4 6 -0.000180477 0.000021780 0.000118953 5 6 -0.000163961 -0.000043855 0.000056790 6 6 -0.000053001 -0.000058264 -0.000013881 7 1 0.000014141 -0.000000278 -0.000007842 8 1 0.000005712 0.000005426 0.000000837 9 1 -0.000019125 -0.000007862 0.000006927 10 1 -0.000001633 -0.000008493 -0.000003845 11 8 0.000558428 0.000093763 -0.000137895 12 16 0.000633814 0.000073132 -0.000475383 13 8 -0.000177436 -0.000236855 -0.000131914 14 6 -0.000257534 0.000046794 0.000164395 15 1 -0.000025708 0.000001501 0.000014361 16 1 -0.000025090 0.000007232 0.000016988 17 6 -0.000185179 0.000082348 0.000236616 18 1 -0.000025027 0.000007114 0.000025400 19 1 -0.000012186 0.000008709 0.000022241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633814 RMS 0.000156639 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 = 0.018037818 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 8.88462 # 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 -2.731397 -1.185807 -0.531307 2 6 0 -1.620326 -1.544497 0.140420 3 6 0 -0.766754 -0.558331 0.825515 4 6 0 -1.157835 0.871736 0.711164 5 6 0 -2.393608 1.174893 -0.030702 6 6 0 -3.132803 0.213251 -0.616164 7 1 0 -3.365512 -1.918108 -1.029244 8 1 0 -1.311724 -2.587097 0.215420 9 1 0 -2.678469 2.226123 -0.086494 10 1 0 -4.044320 0.440015 -1.166147 11 8 0 1.899350 1.242542 -0.848871 12 16 0 2.232516 -0.125945 -0.832294 13 8 0 3.212277 -0.928855 -0.215257 14 6 0 -0.429839 1.868951 1.241285 15 1 0 -0.697912 2.912145 1.153030 16 1 0 0.493046 1.719307 1.783456 17 6 0 0.313776 -0.964232 1.514259 18 1 0 0.961847 -0.299038 2.066117 19 1 0 0.608777 -1.999458 1.605493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346980 0.000000 3 C 2.468707 1.473250 0.000000 4 C 2.872858 2.525436 1.486981 0.000000 5 C 2.436721 2.832371 2.526624 1.472889 0.000000 6 C 1.457974 2.439197 2.876103 2.468987 1.346822 7 H 1.089177 2.133863 3.470254 3.960566 3.392394 8 H 2.129949 1.089896 2.187486 3.497565 3.922194 9 H 3.441210 3.922847 3.498515 2.186996 1.090570 10 H 2.184052 3.394282 3.963061 3.470226 2.134041 11 O 5.238467 4.597218 3.626958 3.452186 4.370751 12 S 5.084716 4.219344 3.454115 3.856438 4.871935 13 O 5.957614 4.884626 4.129549 4.816457 5.990472 14 C 4.215543 3.778994 2.485574 1.343669 2.440503 15 H 4.874962 4.662391 3.486576 2.137766 2.700861 16 H 4.918826 4.221176 2.773515 2.143268 3.452582 17 C 3.675121 2.442313 1.344123 2.486238 3.780566 18 H 4.601415 3.453563 2.143452 2.774827 4.222345 19 H 4.047803 2.705981 2.139462 3.487764 4.665614 6 7 8 9 10 6 C 0.000000 7 H 2.183455 0.000000 8 H 3.442354 2.492945 0.000000 9 H 2.130404 4.305282 5.012606 0.000000 10 H 1.088470 2.457695 4.305718 2.494269 0.000000 11 O 5.141610 6.143371 5.109779 4.743952 6.005991 12 S 5.380373 5.881204 4.440340 5.496018 6.311136 13 O 6.459502 6.701380 4.837544 6.683663 7.445548 14 C 3.673891 5.302386 4.656875 2.635699 4.571877 15 H 4.042619 5.933780 5.612266 2.435088 4.763240 16 H 4.601430 6.002544 4.925550 3.716462 5.560974 17 C 4.219487 4.573449 2.638735 4.657715 5.305609 18 H 4.921710 5.561356 3.718793 4.925655 6.004618 19 H 4.881727 4.769007 2.442529 5.614655 5.940061 11 12 13 14 15 11 O 0.000000 12 S 1.408556 0.000000 13 O 2.615379 1.409017 0.000000 14 C 3.191592 3.920137 4.818116 0.000000 15 H 3.679803 4.664645 5.649342 1.080697 0.000000 16 H 3.022275 3.643194 4.289736 1.080768 1.799634 17 C 3.601150 3.144933 3.375468 2.941837 4.022474 18 H 3.428198 3.169440 3.265849 2.705053 3.728300 19 H 4.266152 3.476980 3.352541 4.021935 5.102549 16 17 18 19 16 H 0.000000 17 C 2.702959 0.000000 18 H 2.091264 1.080290 0.000000 19 H 3.724819 1.080297 1.796737 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6362410 0.5797711 0.5259353 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0493683630 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.chk" B after Tr= -0.000470 0.000067 0.000388 Rot= 1.000000 0.000014 0.000057 -0.000058 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126970952134E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.56D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.48D-07 Max=9.22D-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 0.000029653 -0.000036379 -0.000043768 2 6 -0.000000424 0.000012067 0.000026858 3 6 -0.000112945 0.000024830 0.000127936 4 6 -0.000167190 0.000017448 0.000108922 5 6 -0.000150979 -0.000042764 0.000050802 6 6 -0.000047848 -0.000055095 -0.000013647 7 1 0.000013469 -0.000000063 -0.000007035 8 1 0.000005078 0.000004968 0.000001238 9 1 -0.000017542 -0.000007474 0.000006156 10 1 -0.000001260 -0.000007940 -0.000003643 11 8 0.000528665 0.000090379 -0.000116457 12 16 0.000605615 0.000077149 -0.000452602 13 8 -0.000184355 -0.000214109 -0.000134119 14 6 -0.000233413 0.000041918 0.000144413 15 1 -0.000023077 0.000001486 0.000012148 16 1 -0.000022773 0.000006569 0.000014924 17 6 -0.000183344 0.000073318 0.000231165 18 1 -0.000024821 0.000005975 0.000024686 19 1 -0.000012510 0.000007717 0.000022021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605615 RMS 0.000148553 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 = 0.019809501 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 9.15384 # 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 -2.730203 -1.187559 -0.533351 2 6 0 -1.620468 -1.544299 0.141587 3 6 0 -0.771978 -0.556939 0.831300 4 6 0 -1.165243 0.872476 0.716000 5 6 0 -2.400163 1.173336 -0.028286 6 6 0 -3.135240 0.210546 -0.617023 7 1 0 -3.360561 -1.920715 -1.034748 8 1 0 -1.309207 -2.586163 0.215905 9 1 0 -2.687848 2.223835 -0.083090 10 1 0 -4.046062 0.435622 -1.168857 11 8 0 1.916924 1.246509 -0.852714 12 16 0 2.241744 -0.123827 -0.840720 13 8 0 3.208305 -0.938284 -0.218388 14 6 0 -0.440092 1.870924 1.247624 15 1 0 -0.710012 2.913608 1.159313 16 1 0 0.481974 1.722775 1.791581 17 6 0 0.305635 -0.961244 1.525393 18 1 0 0.950571 -0.294839 2.079453 19 1 0 0.602258 -1.995926 1.617429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346966 0.000000 3 C 2.468724 1.473269 0.000000 4 C 2.872930 2.525467 1.487003 0.000000 5 C 2.436769 2.832370 2.526604 1.472925 0.000000 6 C 1.457996 2.439160 2.876052 2.469006 1.346816 7 H 1.089159 2.133864 3.470271 3.960614 3.392415 8 H 2.129955 1.089902 2.187482 3.497572 3.922199 9 H 3.441241 3.922832 3.498481 2.187017 1.090557 10 H 2.184049 3.394239 3.963008 3.470252 2.134036 11 O 5.255709 4.614151 3.649456 3.478580 4.395712 12 S 5.093747 4.230763 3.473581 3.876023 4.887738 13 O 5.952077 4.879948 4.133996 4.824920 5.995832 14 C 4.215542 3.778935 2.485556 1.343638 2.440584 15 H 4.875023 4.662363 3.486564 2.137751 2.701027 16 H 4.918683 4.220962 2.773380 2.143177 3.452610 17 C 3.675046 2.442283 1.344053 2.486187 3.780435 18 H 4.601282 3.453508 2.143306 2.774581 4.222028 19 H 4.047791 2.706028 2.139441 3.487745 4.665526 6 7 8 9 10 6 C 0.000000 7 H 2.183468 0.000000 8 H 3.442346 2.492992 0.000000 9 H 2.130394 4.305286 5.012597 0.000000 10 H 1.088475 2.457686 4.305709 2.494261 0.000000 11 O 5.162667 6.157621 5.122426 4.769844 6.026167 12 S 5.392013 5.886618 4.448461 5.512386 6.321168 13 O 6.459046 6.691907 4.828253 6.691930 7.444250 14 C 3.673906 5.302347 4.656762 2.635859 4.571924 15 H 4.042727 5.933800 5.612177 2.435403 4.763404 16 H 4.601353 6.002353 4.925245 3.716615 5.560942 17 C 4.219319 4.573390 2.638719 4.657562 5.305420 18 H 4.921407 5.561257 3.718814 4.925283 6.004285 19 H 4.881616 4.769029 2.442611 5.614530 5.939924 11 12 13 14 15 11 O 0.000000 12 S 1.408359 0.000000 13 O 2.615981 1.408857 0.000000 14 C 3.218204 3.941124 4.832354 0.000000 15 H 3.705167 4.683909 5.664657 1.080669 0.000000 16 H 3.046015 3.665480 4.307446 1.080761 1.799632 17 C 3.622957 3.169902 3.386265 2.941843 4.022440 18 H 3.450680 3.197465 3.285035 2.704887 3.728046 19 H 4.282912 3.497880 3.358617 4.021912 5.102494 16 17 18 19 16 H 0.000000 17 C 2.702945 0.000000 18 H 2.091225 1.080287 0.000000 19 H 3.724720 1.080288 1.796799 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6277065 0.5768835 0.5239525 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.7471581997 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.chk" B after Tr= -0.000466 0.000056 0.000386 Rot= 1.000000 0.000020 0.000058 -0.000056 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) = -0.127659402780E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.16D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.36D-07 Max=9.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.13D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.21D-08 Max=5.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.08D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028007 -0.000035200 -0.000039472 2 6 -0.000002393 0.000009770 0.000028661 3 6 -0.000107179 0.000019020 0.000125261 4 6 -0.000154866 0.000013450 0.000099641 5 6 -0.000139111 -0.000041718 0.000045450 6 6 -0.000043262 -0.000052271 -0.000013343 7 1 0.000012850 0.000000117 -0.000006306 8 1 0.000004503 0.000004531 0.000001588 9 1 -0.000016101 -0.000007102 0.000005474 10 1 -0.000000948 -0.000007443 -0.000003444 11 8 0.000501651 0.000086998 -0.000097299 12 16 0.000579241 0.000080953 -0.000430187 13 8 -0.000190626 -0.000192966 -0.000136760 14 6 -0.000211024 0.000037533 0.000125886 15 1 -0.000020644 0.000001458 0.000010118 16 1 -0.000020600 0.000005970 0.000013029 17 6 -0.000181978 0.000065150 0.000225935 18 1 -0.000024665 0.000004929 0.000023953 19 1 -0.000012853 0.000006819 0.000021814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579241 RMS 0.000141178 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 = 0.021690650 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 9.42307 # 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 -2.729033 -1.189342 -0.535313 2 6 0 -1.620708 -1.544200 0.142900 3 6 0 -0.777292 -0.555703 0.837231 4 6 0 -1.172471 0.873101 0.720681 5 6 0 -2.406534 1.171728 -0.025988 6 6 0 -3.137583 0.207826 -0.617902 7 1 0 -3.355659 -1.923309 -1.040147 8 1 0 -1.306874 -2.585342 0.216611 9 1 0 -2.696949 2.221508 -0.079880 10 1 0 -4.047696 0.431259 -1.171579 11 8 0 1.934521 1.250642 -0.856108 12 16 0 2.250985 -0.121495 -0.849245 13 8 0 3.203964 -0.947622 -0.221714 14 6 0 -0.449885 1.872773 1.253424 15 1 0 -0.721436 2.914977 1.164786 16 1 0 0.471410 1.726087 1.799069 17 6 0 0.297173 -0.958502 1.536931 18 1 0 0.938897 -0.290945 2.093324 19 1 0 0.595246 -1.992673 1.629925 --------------------------------------------------------------------- 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 2.872991 2.525488 1.487021 0.000000 5 C 2.436815 2.832368 2.526578 1.472958 0.000000 6 C 1.458016 2.439124 2.875997 2.469020 1.346811 7 H 1.089141 2.133866 3.470284 3.960649 3.392434 8 H 2.129963 1.089909 2.187478 3.497568 3.922203 9 H 3.441271 3.922815 3.498439 2.187037 1.090543 10 H 2.184045 3.394196 3.962948 3.470273 2.134030 11 O 5.273060 4.631286 3.672085 3.504597 4.420417 12 S 5.102884 4.242457 3.493308 3.895374 4.903332 13 O 5.946194 4.875070 4.138281 4.832838 6.000637 14 C 4.215523 3.778861 2.485539 1.343610 2.440663 15 H 4.875060 4.662317 3.486550 2.137736 2.701188 16 H 4.918526 4.220737 2.773257 2.143093 3.452638 17 C 3.674970 2.442259 1.343987 2.486139 3.780294 18 H 4.601148 3.453459 2.143169 2.774352 4.221707 19 H 4.047768 2.706071 2.139417 3.487723 4.665422 6 7 8 9 10 6 C 0.000000 7 H 2.183480 0.000000 8 H 3.442338 2.493040 0.000000 9 H 2.130385 4.305290 5.012586 0.000000 10 H 1.088479 2.457678 4.305700 2.494257 0.000000 11 O 5.183670 6.172021 5.135381 4.795375 6.046307 12 S 5.403576 5.892151 4.457012 5.528438 6.331099 13 O 6.458114 6.682100 4.818913 6.699573 7.442455 14 C 3.673911 5.302285 4.656629 2.636021 4.571963 15 H 4.042822 5.933791 5.612065 2.435722 4.763556 16 H 4.601270 6.002141 4.924924 3.716771 5.560903 17 C 4.219143 4.573332 2.638716 4.657392 5.305219 18 H 4.921098 5.561157 3.718844 4.924897 6.003939 19 H 4.881489 4.769041 2.442698 5.614383 5.939763 11 12 13 14 15 11 O 0.000000 12 S 1.408175 0.000000 13 O 2.616545 1.408705 0.000000 14 C 3.243850 3.961441 4.845748 0.000000 15 H 3.729361 4.702315 5.678981 1.080642 0.000000 16 H 3.068665 3.687005 4.324249 1.080754 1.799627 17 C 3.645252 3.195590 3.397408 2.941868 4.022424 18 H 3.473746 3.226298 3.304717 2.704778 3.727845 19 H 4.300361 3.519809 3.365428 4.021905 5.102453 16 17 18 19 16 H 0.000000 17 C 2.702978 0.000000 18 H 2.091303 1.080285 0.000000 19 H 3.724663 1.080280 1.796861 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6192266 0.5740450 0.5219950 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4494323328 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.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) = -0.128311429787E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.12D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.53D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.23D-07 Max=9.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.09D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.18D-08 Max=5.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026491 -0.000034206 -0.000035508 2 6 -0.000004119 0.000007629 0.000030194 3 6 -0.000101543 0.000013724 0.000122727 4 6 -0.000143406 0.000009839 0.000091067 5 6 -0.000128287 -0.000040708 0.000040664 6 6 -0.000039202 -0.000049777 -0.000012957 7 1 0.000012271 0.000000261 -0.000005638 8 1 0.000003985 0.000004119 0.000001893 9 1 -0.000014794 -0.000006749 0.000004871 10 1 -0.000000693 -0.000006997 -0.000003246 11 8 0.000477252 0.000083484 -0.000080285 12 16 0.000554025 0.000084402 -0.000407689 13 8 -0.000196201 -0.000173334 -0.000139719 14 6 -0.000190398 0.000033584 0.000108814 15 1 -0.000018409 0.000001403 0.000008268 16 1 -0.000018584 0.000005430 0.000011297 17 6 -0.000180694 0.000057885 0.000220509 18 1 -0.000024516 0.000003983 0.000023166 19 1 -0.000013179 0.000006028 0.000021571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554025 RMS 0.000134377 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 113 Maximum DWI gradient std dev = 0.023668926 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 9.69230 # 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 -2.727887 -1.191159 -0.537188 2 6 0 -1.621040 -1.544202 0.144357 3 6 0 -0.782686 -0.554623 0.843293 4 6 0 -1.179512 0.873613 0.725198 5 6 0 -2.412720 1.170067 -0.023807 6 6 0 -3.139835 0.205089 -0.618793 7 1 0 -3.350810 -1.925898 -1.045433 8 1 0 -1.304721 -2.584635 0.217535 9 1 0 -2.705772 2.219142 -0.076859 10 1 0 -4.049231 0.426920 -1.174297 11 8 0 1.952151 1.254941 -0.859067 12 16 0 2.260217 -0.118948 -0.857830 13 8 0 3.199252 -0.956866 -0.225253 14 6 0 -0.459205 1.874501 1.258675 15 1 0 -0.732174 2.916257 1.169445 16 1 0 0.461371 1.729244 1.805899 17 6 0 0.288404 -0.956001 1.548842 18 1 0 0.926844 -0.287348 2.107689 19 1 0 0.587755 -1.989694 1.642955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346942 0.000000 3 C 2.468747 1.473301 0.000000 4 C 2.873041 2.525500 1.487036 0.000000 5 C 2.436858 2.832365 2.526546 1.472989 0.000000 6 C 1.458036 2.439089 2.875937 2.469028 1.346806 7 H 1.089122 2.133868 3.470294 3.960672 3.392452 8 H 2.129973 1.089915 2.187474 3.497553 3.922206 9 H 3.441300 3.922797 3.498388 2.187056 1.090529 10 H 2.184042 3.394154 3.962880 3.470289 2.134025 11 O 5.290536 4.648630 3.694847 3.530244 4.444881 12 S 5.112105 4.254396 3.513245 3.914446 4.918689 13 O 5.939964 4.869989 4.142393 4.840205 6.004886 14 C 4.215484 3.778769 2.485523 1.343583 2.440739 15 H 4.875072 4.662250 3.486536 2.137723 2.701344 16 H 4.918351 4.220498 2.773145 2.143016 3.452666 17 C 3.674892 2.442241 1.343926 2.486092 3.780141 18 H 4.601012 3.453415 2.143041 2.774139 4.221377 19 H 4.047735 2.706111 2.139391 3.487698 4.665302 6 7 8 9 10 6 C 0.000000 7 H 2.183492 0.000000 8 H 3.442332 2.493090 0.000000 9 H 2.130379 4.305295 5.012573 0.000000 10 H 1.088483 2.457672 4.305693 2.494257 0.000000 11 O 5.204637 6.186588 5.148654 4.820559 6.066431 12 S 5.415044 5.897786 4.465961 5.544153 6.340920 13 O 6.456705 6.671958 4.809518 6.706591 7.440165 14 C 3.673908 5.302199 4.656475 2.636189 4.571994 15 H 4.042902 5.933750 5.611930 2.436048 4.763695 16 H 4.601181 6.001906 4.924584 3.716931 5.560859 17 C 4.218957 4.573275 2.638727 4.657202 5.305002 18 H 4.920780 5.561056 3.718884 4.924494 6.003577 19 H 4.881342 4.769045 2.442794 5.614213 5.939577 11 12 13 14 15 11 O 0.000000 12 S 1.408005 0.000000 13 O 2.617073 1.408562 0.000000 14 C 3.268536 3.981041 4.858291 0.000000 15 H 3.752391 4.719822 5.692309 1.080616 0.000000 16 H 3.090216 3.707710 4.340134 1.080747 1.799618 17 C 3.668017 3.221920 3.408878 2.941913 4.022425 18 H 3.497363 3.255847 3.324862 2.704726 3.727697 19 H 4.318489 3.542702 3.372959 4.021914 5.102429 16 17 18 19 16 H 0.000000 17 C 2.703060 0.000000 18 H 2.091502 1.080283 0.000000 19 H 3.724650 1.080273 1.796926 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6108174 0.5712587 0.5200639 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1564482193 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.chk" B after Tr= -0.000456 0.000034 0.000381 Rot= 1.000000 0.000032 0.000058 -0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128930100718E-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= 29 RMS=5.16D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=1.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025086 -0.000033371 -0.000031792 2 6 -0.000005581 0.000005655 0.000031445 3 6 -0.000095943 0.000009006 0.000120137 4 6 -0.000132718 0.000006654 0.000083133 5 6 -0.000118411 -0.000039721 0.000036367 6 6 -0.000035636 -0.000047596 -0.000012464 7 1 0.000011722 0.000000367 -0.000005017 8 1 0.000003526 0.000003736 0.000002153 9 1 -0.000013606 -0.000006418 0.000004332 10 1 -0.000000489 -0.000006604 -0.000003045 11 8 0.000455261 0.000079732 -0.000065231 12 16 0.000529337 0.000087356 -0.000384705 13 8 -0.000201020 -0.000155119 -0.000142874 14 6 -0.000171530 0.000030028 0.000093175 15 1 -0.000016373 0.000001311 0.000006600 16 1 -0.000016729 0.000004944 0.000009719 17 6 -0.000179114 0.000051540 0.000214522 18 1 -0.000024332 0.000003142 0.000022296 19 1 -0.000013449 0.000005357 0.000021249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529337 RMS 0.000128009 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 = 0.025734379 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 9.96153 # 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 -2.726766 -1.193016 -0.538971 2 6 0 -1.621460 -1.544306 0.145951 3 6 0 -0.788146 -0.553694 0.849467 4 6 0 -1.186363 0.874015 0.729541 5 6 0 -2.418726 1.168354 -0.021741 6 6 0 -3.142003 0.202329 -0.619689 7 1 0 -3.346016 -1.928490 -1.050590 8 1 0 -1.302737 -2.584043 0.218670 9 1 0 -2.714329 2.216737 -0.074023 10 1 0 -4.050680 0.422595 -1.176996 11 8 0 1.969842 1.259406 -0.861606 12 16 0 2.269413 -0.116193 -0.866432 13 8 0 3.194167 -0.966022 -0.229026 14 6 0 -0.468053 1.876114 1.263376 15 1 0 -0.742235 2.917452 1.173301 16 1 0 0.451859 1.732255 1.812070 17 6 0 0.279357 -0.953726 1.561081 18 1 0 0.914447 -0.284025 2.122482 19 1 0 0.579815 -1.986975 1.656471 --------------------------------------------------------------------- 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 2.873079 2.525502 1.487047 0.000000 5 C 2.436900 2.832362 2.526508 1.473017 0.000000 6 C 1.458055 2.439055 2.875870 2.469031 1.346802 7 H 1.089104 2.133870 3.470300 3.960682 3.392468 8 H 2.129985 1.089921 2.187471 3.497528 3.922208 9 H 3.441329 3.922778 3.498328 2.187075 1.090514 10 H 2.184038 3.394112 3.962804 3.470300 2.134021 11 O 5.308163 4.666200 3.717741 3.555546 4.469138 12 S 5.121385 4.266535 3.533325 3.933196 4.933783 13 O 5.933383 4.864698 4.146321 4.847023 6.008585 14 C 4.215424 3.778658 2.485507 1.343559 2.440815 15 H 4.875058 4.662164 3.486522 2.137711 2.701498 16 H 4.918156 4.220243 2.773045 2.142945 3.452695 17 C 3.674814 2.442229 1.343869 2.486047 3.779974 18 H 4.600873 3.453376 2.142921 2.773940 4.221035 19 H 4.047693 2.706149 2.139362 3.487670 4.665163 6 7 8 9 10 6 C 0.000000 7 H 2.183503 0.000000 8 H 3.442327 2.493143 0.000000 9 H 2.130375 4.305301 5.012559 0.000000 10 H 1.088486 2.457667 4.305688 2.494260 0.000000 11 O 5.225600 6.201350 5.162254 4.845434 6.086577 12 S 5.426395 5.903506 4.475264 5.559510 6.350616 13 O 6.454821 6.661479 4.800059 6.712995 7.437386 14 C 3.673894 5.302086 4.656298 2.636364 4.572019 15 H 4.042969 5.933677 5.611768 2.436385 4.763825 16 H 4.601083 6.001644 4.924222 3.717097 5.560808 17 C 4.218759 4.573218 2.638754 4.656990 5.304767 18 H 4.920450 5.560953 3.718936 4.924069 6.003195 19 H 4.881177 4.769041 2.442901 5.614017 5.939365 11 12 13 14 15 11 O 0.000000 12 S 1.407849 0.000000 13 O 2.617567 1.408427 0.000000 14 C 3.292296 3.999886 4.869995 0.000000 15 H 3.774298 4.736406 5.704661 1.080591 0.000000 16 H 3.110691 3.727551 4.355115 1.080739 1.799605 17 C 3.691220 3.248785 3.420636 2.941979 4.022443 18 H 3.521479 3.285986 3.345420 2.704731 3.727600 19 H 4.337266 3.566456 3.381166 4.021940 5.102419 16 17 18 19 16 H 0.000000 17 C 2.703192 0.000000 18 H 2.091824 1.080282 0.000000 19 H 3.724682 1.080267 1.796992 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6024979 0.5685276 0.5181602 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8684458862 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.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) = -0.129517784504E-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=1.81D-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 0.000023755 -0.000032667 -0.000028252 2 6 -0.000006748 0.000003861 0.000032413 3 6 -0.000090321 0.000004912 0.000117296 4 6 -0.000122716 0.000003922 0.000075772 5 6 -0.000109393 -0.000038747 0.000032487 6 6 -0.000032516 -0.000045700 -0.000011857 7 1 0.000011189 0.000000436 -0.000004427 8 1 0.000003122 0.000003385 0.000002371 9 1 -0.000012527 -0.000006109 0.000003847 10 1 -0.000000330 -0.000006261 -0.000002840 11 8 0.000435449 0.000075598 -0.000051911 12 16 0.000504631 0.000089714 -0.000360902 13 8 -0.000205058 -0.000138181 -0.000146133 14 6 -0.000154380 0.000026828 0.000078914 15 1 -0.000014534 0.000001179 0.000005109 16 1 -0.000015037 0.000004509 0.000008283 17 6 -0.000176888 0.000046105 0.000207691 18 1 -0.000024070 0.000002411 0.000021323 19 1 -0.000013630 0.000004806 0.000020816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504631 RMS 0.000121942 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 = 0.027894066 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 10.23075 # 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 -2.725672 -1.194921 -0.540655 2 6 0 -1.621958 -1.544510 0.147677 3 6 0 -0.793658 -0.552904 0.855727 4 6 0 -1.193025 0.874315 0.733706 5 6 0 -2.424562 1.166586 -0.019787 6 6 0 -3.144098 0.199537 -0.620579 7 1 0 -3.341284 -1.931098 -1.055602 8 1 0 -1.300905 -2.583564 0.220010 9 1 0 -2.722634 2.214289 -0.071367 10 1 0 -4.052059 0.418268 -1.179660 11 8 0 1.987631 1.264035 -0.863739 12 16 0 2.278543 -0.113237 -0.875004 13 8 0 3.188706 -0.975102 -0.233055 14 6 0 -0.476442 1.877621 1.267536 15 1 0 -0.751646 2.918571 1.176381 16 1 0 0.442863 1.735134 1.817587 17 6 0 0.270070 -0.951655 1.573587 18 1 0 0.901752 -0.280948 2.137622 19 1 0 0.571475 -1.984491 1.670408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346922 0.000000 3 C 2.468753 1.473329 0.000000 4 C 2.873106 2.525495 1.487056 0.000000 5 C 2.436941 2.832360 2.526464 1.473044 0.000000 6 C 1.458074 2.439022 2.875798 2.469028 1.346799 7 H 1.089085 2.133873 3.470302 3.960680 3.392483 8 H 2.130001 1.089927 2.187468 3.497492 3.922210 9 H 3.441358 3.922759 3.498258 2.187094 1.090499 10 H 2.184035 3.394071 3.962720 3.470306 2.134018 11 O 5.325981 4.684018 3.740776 3.580543 4.493240 12 S 5.130691 4.278823 3.553471 3.951580 4.948589 13 O 5.926449 4.859183 4.150050 4.853300 6.011745 14 C 4.215341 3.778528 2.485491 1.343536 2.440890 15 H 4.875019 4.662057 3.486506 2.137700 2.701651 16 H 4.917940 4.219970 2.772955 2.142880 3.452726 17 C 3.674733 2.442225 1.343817 2.486003 3.779792 18 H 4.600730 3.453344 2.142809 2.773752 4.220679 19 H 4.047641 2.706185 2.139330 3.487640 4.665006 6 7 8 9 10 6 C 0.000000 7 H 2.183514 0.000000 8 H 3.442325 2.493200 0.000000 9 H 2.130373 4.305308 5.012545 0.000000 10 H 1.088489 2.457664 4.305685 2.494268 0.000000 11 O 5.246611 6.216352 5.176196 4.870055 6.106798 12 S 5.437608 5.909288 4.484865 5.574493 6.360175 13 O 6.452468 6.650660 4.790514 6.718801 7.434125 14 C 3.673871 5.301946 4.656096 2.636548 4.572036 15 H 4.043023 5.933571 5.611580 2.436736 4.763945 16 H 4.600978 6.001353 4.923833 3.717272 5.560751 17 C 4.218548 4.573163 2.638799 4.656753 5.304513 18 H 4.920106 5.560848 3.719002 4.923618 6.002792 19 H 4.880991 4.769032 2.443021 5.613794 5.939125 11 12 13 14 15 11 O 0.000000 12 S 1.407705 0.000000 13 O 2.618029 1.408299 0.000000 14 C 3.315190 4.017952 4.880892 0.000000 15 H 3.795158 4.752061 5.716080 1.080567 0.000000 16 H 3.130137 3.746497 4.369229 1.080732 1.799589 17 C 3.714817 3.276051 3.432629 2.942066 4.022478 18 H 3.546023 3.316564 3.366320 2.704790 3.727551 19 H 4.356641 3.590932 3.389975 4.021982 5.102424 16 17 18 19 16 H 0.000000 17 C 2.703374 0.000000 18 H 2.092268 1.080281 0.000000 19 H 3.724756 1.080263 1.797061 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5942895 0.5658545 0.5162838 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5856412071 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.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) = -0.130076187244E-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 0.000022471 -0.000032073 -0.000024829 2 6 -0.000007613 0.000002252 0.000033089 3 6 -0.000084633 0.000001476 0.000114043 4 6 -0.000113320 0.000001652 0.000068900 5 6 -0.000101143 -0.000037782 0.000028950 6 6 -0.000029805 -0.000044057 -0.000011123 7 1 0.000010662 0.000000468 -0.000003860 8 1 0.000002770 0.000003068 0.000002551 9 1 -0.000011545 -0.000005824 0.000003406 10 1 -0.000000214 -0.000005963 -0.000002625 11 8 0.000417561 0.000070935 -0.000040075 12 16 0.000479483 0.000091413 -0.000336068 13 8 -0.000208298 -0.000122370 -0.000149411 14 6 -0.000138872 0.000023963 0.000065968 15 1 -0.000012885 0.000001010 0.000003789 16 1 -0.000013506 0.000004122 0.000006982 17 6 -0.000173725 0.000041546 0.000199824 18 1 -0.000023694 0.000001791 0.000020238 19 1 -0.000013693 0.000004373 0.000020249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479483 RMS 0.000116064 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 = 0.030165327 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 10.49998 # 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 -2.724606 -1.196881 -0.542228 2 6 0 -1.622520 -1.544813 0.149529 3 6 0 -0.799202 -0.552240 0.862045 4 6 0 -1.199503 0.874521 0.737686 5 6 0 -2.430241 1.164761 -0.017944 6 6 0 -3.146129 0.196702 -0.621454 7 1 0 -3.336617 -1.933739 -1.060444 8 1 0 -1.299205 -2.583193 0.221548 9 1 0 -2.730710 2.211794 -0.068890 10 1 0 -4.053386 0.413921 -1.182272 11 8 0 2.005571 1.268829 -0.865480 12 16 0 2.287573 -0.110089 -0.883498 13 8 0 3.182864 -0.984121 -0.237362 14 6 0 -0.484396 1.879035 1.271169 15 1 0 -0.760449 2.919623 1.178719 16 1 0 0.434361 1.737899 1.822467 17 6 0 0.260590 -0.949758 1.586291 18 1 0 0.888817 -0.278076 2.153016 19 1 0 0.562797 -1.982207 1.684686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346914 0.000000 3 C 2.468750 1.473340 0.000000 4 C 2.873122 2.525480 1.487063 0.000000 5 C 2.436981 2.832357 2.526413 1.473069 0.000000 6 C 1.458093 2.438990 2.875718 2.469019 1.346795 7 H 1.089067 2.133876 3.470300 3.960664 3.392496 8 H 2.130019 1.089933 2.187466 3.497446 3.922213 9 H 3.441388 3.922739 3.498178 2.187112 1.090484 10 H 2.184032 3.394030 3.962627 3.470308 2.134015 11 O 5.344042 4.702113 3.763958 3.605290 4.517253 12 S 5.139992 4.291201 3.573597 3.969559 4.963083 13 O 5.919157 4.853430 4.153560 4.859055 6.014382 14 C 4.215236 3.778378 2.485475 1.343514 2.440966 15 H 4.874954 4.661929 3.486491 2.137690 2.701804 16 H 4.917702 4.219678 2.772874 2.142821 3.452759 17 C 3.674651 2.442228 1.343768 2.485960 3.779594 18 H 4.600584 3.453317 2.142704 2.773575 4.220307 19 H 4.047579 2.706221 2.139295 3.487608 4.664829 6 7 8 9 10 6 C 0.000000 7 H 2.183525 0.000000 8 H 3.442325 2.493259 0.000000 9 H 2.130374 4.305316 5.012530 0.000000 10 H 1.088492 2.457663 4.305684 2.494280 0.000000 11 O 5.267734 6.231647 5.190495 4.894497 6.127167 12 S 5.448661 5.915110 4.494702 5.589087 6.369585 13 O 6.449654 6.639494 4.780855 6.724033 7.430390 14 C 3.673839 5.301777 4.655867 2.636744 4.572048 15 H 4.043067 5.933432 5.611365 2.437105 4.764058 16 H 4.600864 6.001032 4.923417 3.717457 5.560687 17 C 4.218323 4.573109 2.638862 4.656491 5.304239 18 H 4.919745 5.560742 3.719083 4.923139 6.002364 19 H 4.880785 4.769017 2.443155 5.613543 5.938857 11 12 13 14 15 11 O 0.000000 12 S 1.407574 0.000000 13 O 2.618461 1.408180 0.000000 14 C 3.337298 4.035223 4.891025 0.000000 15 H 3.815067 4.766795 5.726624 1.080544 0.000000 16 H 3.148616 3.764533 4.382529 1.080723 1.799570 17 C 3.738752 3.303568 3.444790 2.942172 4.022529 18 H 3.570906 3.347411 3.387485 2.704902 3.727547 19 H 4.376548 3.615971 3.399293 4.022040 5.102443 16 17 18 19 16 H 0.000000 17 C 2.703604 0.000000 18 H 2.092832 1.080280 0.000000 19 H 3.724872 1.080260 1.797133 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5862151 0.5632420 0.5144341 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3082336649 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.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) = -0.130606450869E-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=8.73D-07 Max=9.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.93D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.08D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.95D-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 0.000021202 -0.000031568 -0.000021475 2 6 -0.000008170 0.000000827 0.000033466 3 6 -0.000078869 -0.000001293 0.000110263 4 6 -0.000104464 -0.000000158 0.000062436 5 6 -0.000093578 -0.000036807 0.000025698 6 6 -0.000027467 -0.000042637 -0.000010260 7 1 0.000010131 0.000000463 -0.000003307 8 1 0.000002469 0.000002786 0.000002693 9 1 -0.000010648 -0.000005562 0.000002999 10 1 -0.000000136 -0.000005708 -0.000002400 11 8 0.000401333 0.000065586 -0.000029464 12 16 0.000453617 0.000092449 -0.000310135 13 8 -0.000210740 -0.000107531 -0.000152629 14 6 -0.000124922 0.000021417 0.000054268 15 1 -0.000011420 0.000000813 0.000002634 16 1 -0.000012128 0.000003781 0.000005801 17 6 -0.000169416 0.000037809 0.000190828 18 1 -0.000023179 0.000001284 0.000019046 19 1 -0.000013618 0.000004049 0.000019538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453617 RMS 0.000110298 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 = 0.032578302 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 10.76922 # 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 -2.723570 -1.198908 -0.543679 2 6 0 -1.623134 -1.545209 0.151500 3 6 0 -0.804755 -0.551686 0.868390 4 6 0 -1.205805 0.874646 0.741476 5 6 0 -2.435779 1.162876 -0.016211 6 6 0 -3.148113 0.193812 -0.622303 7 1 0 -3.332021 -1.936434 -1.065090 8 1 0 -1.297613 -2.582923 0.223278 9 1 0 -2.738583 2.209247 -0.066591 10 1 0 -4.054682 0.409530 -1.184813 11 8 0 2.023720 1.273786 -0.866832 12 16 0 2.296468 -0.106762 -0.891865 13 8 0 3.176636 -0.993104 -0.241974 14 6 0 -0.491945 1.880371 1.274292 15 1 0 -0.768697 2.920617 1.180354 16 1 0 0.426323 1.740575 1.826729 17 6 0 0.250974 -0.947999 1.599115 18 1 0 0.875709 -0.275362 2.168561 19 1 0 0.553857 -1.980085 1.699215 --------------------------------------------------------------------- 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 2.873126 2.525457 1.487067 0.000000 5 C 2.437020 2.832356 2.526357 1.473092 0.000000 6 C 1.458111 2.438960 2.875631 2.469005 1.346793 7 H 1.089049 2.133880 3.470294 3.960636 3.392509 8 H 2.130040 1.089939 2.187465 3.497390 3.922217 9 H 3.441418 3.922720 3.498089 2.187131 1.090468 10 H 2.184030 3.393989 3.962525 3.470306 2.134012 11 O 5.362407 4.720517 3.787297 3.629849 4.541255 12 S 5.149252 4.303606 3.593611 3.987090 4.977240 13 O 5.911498 4.847415 4.156830 4.864304 6.016513 14 C 4.215107 3.778207 2.485459 1.343493 2.441043 15 H 4.874864 4.661781 3.486475 2.137680 2.701959 16 H 4.917440 4.219365 2.772801 2.142767 3.452795 17 C 3.674566 2.442239 1.343722 2.485917 3.779380 18 H 4.600433 3.453297 2.142606 2.773407 4.219918 19 H 4.047510 2.706257 2.139257 3.487572 4.664634 6 7 8 9 10 6 C 0.000000 7 H 2.183536 0.000000 8 H 3.442327 2.493323 0.000000 9 H 2.130377 4.305327 5.012516 0.000000 10 H 1.088494 2.457665 4.305685 2.494297 0.000000 11 O 5.289045 6.247302 5.205170 4.918843 6.147766 12 S 5.459530 5.920946 4.504702 5.603278 6.378832 13 O 6.446384 6.627972 4.771047 6.728717 7.426190 14 C 3.673797 5.301579 4.655612 2.636951 4.572053 15 H 4.043099 5.933261 5.611122 2.437492 4.764165 16 H 4.600742 6.000680 4.922971 3.717654 5.560618 17 C 4.218083 4.573057 2.638945 4.656204 5.303944 18 H 4.919368 5.560634 3.719179 4.922630 6.001912 19 H 4.880559 4.768997 2.443306 5.613264 5.938561 11 12 13 14 15 11 O 0.000000 12 S 1.407455 0.000000 13 O 2.618865 1.408068 0.000000 14 C 3.358710 4.051689 4.900450 0.000000 15 H 3.834139 4.780623 5.736365 1.080522 0.000000 16 H 3.166203 3.781646 4.395083 1.080715 1.799549 17 C 3.762958 3.331172 3.457042 2.942297 4.022596 18 H 3.596025 3.378341 3.408826 2.705065 3.727587 19 H 4.396905 3.641391 3.409005 4.022111 5.102474 16 17 18 19 16 H 0.000000 17 C 2.703882 0.000000 18 H 2.093513 1.080278 0.000000 19 H 3.725028 1.080259 1.797208 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5782990 0.5606926 0.5126102 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0364233046 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.chk" B after Tr= -0.000431 -0.000004 0.000360 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) = -0.131109297715E-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=4.27D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=9.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.91D-07 Max=2.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.05D-08 Max=5.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019926 -0.000031121 -0.000018179 2 6 -0.000008415 -0.000000414 0.000033554 3 6 -0.000073041 -0.000003409 0.000105886 4 6 -0.000096107 -0.000001530 0.000056307 5 6 -0.000086613 -0.000035815 0.000022685 6 6 -0.000025471 -0.000041418 -0.000009267 7 1 0.000009588 0.000000420 -0.000002766 8 1 0.000002214 0.000002540 0.000002798 9 1 -0.000009827 -0.000005322 0.000002621 10 1 -0.000000092 -0.000005491 -0.000002163 11 8 0.000386503 0.000059379 -0.000019823 12 16 0.000426927 0.000092882 -0.000283186 13 8 -0.000212406 -0.000093502 -0.000155725 14 6 -0.000112416 0.000019187 0.000043727 15 1 -0.000010126 0.000000599 0.000001630 16 1 -0.000010898 0.000003484 0.000004735 17 6 -0.000163844 0.000034825 0.000180727 18 1 -0.000022510 0.000000884 0.000017754 19 1 -0.000013393 0.000003824 0.000018686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426927 RMS 0.000104601 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 = 0.035176566 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 11.03845 # 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 -2.722565 -1.201013 -0.544994 2 6 0 -1.623784 -1.545696 0.153584 3 6 0 -0.810295 -0.551221 0.874728 4 6 0 -1.211941 0.874699 0.745067 5 6 0 -2.441195 1.160926 -0.014587 6 6 0 -3.150063 0.190851 -0.623115 7 1 0 -3.327503 -1.939203 -1.069507 8 1 0 -1.296102 -2.582747 0.225195 9 1 0 -2.746281 2.206642 -0.064472 10 1 0 -4.055972 0.405067 -1.187265 11 8 0 2.042146 1.278903 -0.867794 12 16 0 2.305191 -0.103267 -0.900056 13 8 0 3.170012 -1.002076 -0.246919 14 6 0 -0.499124 1.881645 1.276923 15 1 0 -0.776451 2.921565 1.181326 16 1 0 0.418715 1.743186 1.830393 17 6 0 0.241284 -0.946338 1.611978 18 1 0 0.862499 -0.272755 2.184146 19 1 0 0.544737 -1.978079 1.713901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346900 0.000000 3 C 2.468728 1.473361 0.000000 4 C 2.873121 2.525426 1.487070 0.000000 5 C 2.437059 2.832357 2.526294 1.473114 0.000000 6 C 1.458130 2.438931 2.875538 2.468985 1.346790 7 H 1.089031 2.133884 3.470285 3.960597 3.392521 8 H 2.130065 1.089945 2.187465 3.497325 3.922222 9 H 3.441449 3.922701 3.497991 2.187150 1.090453 10 H 2.184028 3.393949 3.962413 3.470299 2.134011 11 O 5.381139 4.739263 3.810795 3.654283 4.565329 12 S 5.158434 4.315970 3.613416 4.004131 4.991034 13 O 5.903464 4.841115 4.159832 4.869069 6.018156 14 C 4.214956 3.778017 2.485443 1.343473 2.441122 15 H 4.874750 4.661614 3.486458 2.137670 2.702116 16 H 4.917155 4.219032 2.772736 2.142718 3.452834 17 C 3.674478 2.442257 1.343680 2.485875 3.779150 18 H 4.600278 3.453283 2.142513 2.773248 4.219510 19 H 4.047432 2.706294 2.139217 3.487535 4.664420 6 7 8 9 10 6 C 0.000000 7 H 2.183548 0.000000 8 H 3.442332 2.493390 0.000000 9 H 2.130383 4.305339 5.012502 0.000000 10 H 1.088497 2.457669 4.305689 2.494319 0.000000 11 O 5.310628 6.263389 5.220237 4.943184 6.168687 12 S 5.470192 5.926771 4.514789 5.617050 6.387902 13 O 6.442666 6.616084 4.761049 6.732881 7.421533 14 C 3.673746 5.301353 4.655331 2.637173 4.572054 15 H 4.043122 5.933058 5.610854 2.437900 4.764267 16 H 4.600611 6.000297 4.922495 3.717863 5.560544 17 C 4.217829 4.573006 2.639045 4.655890 5.303628 18 H 4.918974 5.560524 3.719290 4.922092 6.001435 19 H 4.880313 4.768974 2.443473 5.612958 5.938238 11 12 13 14 15 11 O 0.000000 12 S 1.407348 0.000000 13 O 2.619243 1.407964 0.000000 14 C 3.379521 4.067345 4.909226 0.000000 15 H 3.852495 4.793567 5.745382 1.080501 0.000000 16 H 3.182970 3.797833 4.406963 1.080707 1.799524 17 C 3.787357 3.358689 3.469301 2.942440 4.022676 18 H 3.621263 3.409162 3.430248 2.705275 3.727665 19 H 4.417614 3.667000 3.418986 4.022197 5.102518 16 17 18 19 16 H 0.000000 17 C 2.704205 0.000000 18 H 2.094303 1.080277 0.000000 19 H 3.725221 1.080260 1.797285 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5705668 0.5582092 0.5108110 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7704384599 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.chk" B after Tr= -0.000424 -0.000012 0.000352 Rot= 1.000000 0.000059 0.000055 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131585198586E-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 0.000018626 -0.000030714 -0.000014933 2 6 -0.000008366 -0.000001480 0.000033351 3 6 -0.000067176 -0.000004893 0.000100897 4 6 -0.000088208 -0.000002488 0.000050476 5 6 -0.000080194 -0.000034801 0.000019878 6 6 -0.000023782 -0.000040371 -0.000008164 7 1 0.000009030 0.000000344 -0.000002239 8 1 0.000002002 0.000002328 0.000002869 9 1 -0.000009073 -0.000005103 0.000002268 10 1 -0.000000079 -0.000005309 -0.000001914 11 8 0.000372823 0.000052104 -0.000010923 12 16 0.000399476 0.000092853 -0.000255436 13 8 -0.000213345 -0.000080125 -0.000158652 14 6 -0.000101237 0.000017266 0.000034256 15 1 -0.000008995 0.000000379 0.000000769 16 1 -0.000009803 0.000003230 0.000003769 17 6 -0.000157002 0.000032512 0.000169640 18 1 -0.000021682 0.000000590 0.000016385 19 1 -0.000013014 0.000003680 0.000017701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399476 RMS 0.000098971 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 = 0.038023167 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 11.30768 # 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 -2.721594 -1.203208 -0.546159 2 6 0 -1.624451 -1.546267 0.155774 3 6 0 -0.815795 -0.550825 0.881024 4 6 0 -1.217919 0.874694 0.748451 5 6 0 -2.446507 1.158907 -0.013074 6 6 0 -3.151997 0.187803 -0.623877 7 1 0 -3.323071 -1.942072 -1.073660 8 1 0 -1.294643 -2.582657 0.227291 9 1 0 -2.753834 2.203970 -0.062536 10 1 0 -4.057281 0.400503 -1.189606 11 8 0 2.060915 1.284177 -0.868348 12 16 0 2.313700 -0.099616 -0.908025 13 8 0 3.162981 -1.011064 -0.252226 14 6 0 -0.505969 1.882876 1.279075 15 1 0 -0.783774 2.922481 1.181673 16 1 0 0.411501 1.745765 1.833475 17 6 0 0.231587 -0.944734 1.624795 18 1 0 0.849269 -0.270201 2.199660 19 1 0 0.535529 -1.976142 1.728645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346894 0.000000 3 C 2.468709 1.473369 0.000000 4 C 2.873105 2.525388 1.487072 0.000000 5 C 2.437097 2.832358 2.526226 1.473135 0.000000 6 C 1.458150 2.438904 2.875437 2.468960 1.346788 7 H 1.089014 2.133888 3.470272 3.960546 3.392532 8 H 2.130093 1.089951 2.187465 3.497252 3.922228 9 H 3.441482 3.922683 3.497885 2.187169 1.090437 10 H 2.184027 3.393910 3.962293 3.470288 2.134010 11 O 5.400305 4.758379 3.834449 3.678651 4.589558 12 S 5.167500 4.328222 3.632908 4.020638 5.004437 13 O 5.895044 4.834502 4.162539 4.873369 6.019330 14 C 4.214783 3.777808 2.485426 1.343453 2.441203 15 H 4.874614 4.661429 3.486441 2.137661 2.702276 16 H 4.916848 4.218680 2.772678 2.142674 3.452877 17 C 3.674388 2.442282 1.343640 2.485833 3.778903 18 H 4.600118 3.453275 2.142426 2.773095 4.219086 19 H 4.047346 2.706331 2.139174 3.487496 4.664189 6 7 8 9 10 6 C 0.000000 7 H 2.183561 0.000000 8 H 3.442340 2.493460 0.000000 9 H 2.130392 4.305353 5.012489 0.000000 10 H 1.088499 2.457675 4.305696 2.494345 0.000000 11 O 5.332566 6.279980 5.235705 4.967611 6.190026 12 S 5.480620 5.932560 4.524884 5.630388 6.396781 13 O 6.438506 6.603817 4.750816 6.736552 7.416427 14 C 3.673686 5.301100 4.655024 2.637408 4.572050 15 H 4.043137 5.932827 5.610560 2.438329 4.764366 16 H 4.600472 5.999884 4.921991 3.718085 5.560465 17 C 4.217560 4.572957 2.639164 4.655552 5.303292 18 H 4.918563 5.560413 3.719416 4.921524 6.000933 19 H 4.880048 4.768949 2.443656 5.612626 5.937890 11 12 13 14 15 11 O 0.000000 12 S 1.407252 0.000000 13 O 2.619597 1.407866 0.000000 14 C 3.399818 4.082183 4.917415 0.000000 15 H 3.870257 4.805649 5.753757 1.080482 0.000000 16 H 3.198982 3.813085 4.418246 1.080699 1.799497 17 C 3.811856 3.385941 3.481476 2.942599 4.022769 18 H 3.646485 3.439676 3.451650 2.705529 3.727780 19 H 4.438565 3.692597 3.429100 4.022295 5.102573 16 17 18 19 16 H 0.000000 17 C 2.704570 0.000000 18 H 2.095197 1.080275 0.000000 19 H 3.725448 1.080263 1.797365 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5630457 0.5557952 0.5090359 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5105648292 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.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) = -0.132034539498E-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 0.000017302 -0.000030327 -0.000011763 2 6 -0.000008041 -0.000002380 0.000032872 3 6 -0.000061321 -0.000005782 0.000095346 4 6 -0.000080753 -0.000003062 0.000044897 5 6 -0.000074273 -0.000033762 0.000017259 6 6 -0.000022368 -0.000039468 -0.000006959 7 1 0.000008455 0.000000236 -0.000001727 8 1 0.000001831 0.000002150 0.000002903 9 1 -0.000008376 -0.000004905 0.000001937 10 1 -0.000000095 -0.000005159 -0.000001655 11 8 0.000360041 0.000043578 -0.000002566 12 16 0.000371494 0.000092539 -0.000227204 13 8 -0.000213621 -0.000067263 -0.000161380 14 6 -0.000091274 0.000015646 0.000025768 15 1 -0.000008014 0.000000164 0.000000037 16 1 -0.000008833 0.000003017 0.000002895 17 6 -0.000148960 0.000030779 0.000157765 18 1 -0.000020700 0.000000393 0.000014963 19 1 -0.000012494 0.000003605 0.000016612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371494 RMS 0.000093440 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 = 0.041189634 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 11.57691 # 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 -2.720660 -1.205507 -0.547158 2 6 0 -1.625118 -1.546917 0.158061 3 6 0 -0.821225 -0.550477 0.887239 4 6 0 -1.223747 0.874644 0.751616 5 6 0 -2.451734 1.156815 -0.011675 6 6 0 -3.153932 0.184651 -0.624576 7 1 0 -3.318733 -1.945064 -1.077515 8 1 0 -1.293203 -2.582644 0.229558 9 1 0 -2.761270 2.201225 -0.060788 10 1 0 -4.058636 0.395809 -1.191814 11 8 0 2.080088 1.289599 -0.868469 12 16 0 2.321956 -0.095821 -0.915728 13 8 0 3.155532 -1.020095 -0.257927 14 6 0 -0.512515 1.884085 1.280761 15 1 0 -0.790730 2.923379 1.181430 16 1 0 0.404647 1.748343 1.835990 17 6 0 0.221954 -0.943143 1.637480 18 1 0 0.836100 -0.267644 2.214989 19 1 0 0.526328 -1.974224 1.743346 --------------------------------------------------------------------- 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 2.873080 2.525345 1.487074 0.000000 5 C 2.437135 2.832362 2.526153 1.473154 0.000000 6 C 1.458169 2.438878 2.875330 2.468929 1.346787 7 H 1.088997 2.133893 3.470256 3.960485 3.392544 8 H 2.130123 1.089958 2.187467 3.497172 3.922236 9 H 3.441516 3.922667 3.497770 2.187189 1.090421 10 H 2.184027 3.393871 3.962165 3.470274 2.134009 11 O 5.419961 4.777880 3.858239 3.702998 4.614015 12 S 5.176409 4.340287 3.651983 4.036563 5.017421 13 O 5.886226 4.827546 4.164918 4.877222 6.020050 14 C 4.214590 3.777581 2.485408 1.343434 2.441286 15 H 4.874458 4.661227 3.486424 2.137652 2.702439 16 H 4.916520 4.218309 2.772627 2.142635 3.452923 17 C 3.674296 2.442314 1.343603 2.485791 3.778643 18 H 4.599954 3.453272 2.142344 2.772950 4.218645 19 H 4.047254 2.706370 2.139129 3.487455 4.663942 6 7 8 9 10 6 C 0.000000 7 H 2.183574 0.000000 8 H 3.442350 2.493535 0.000000 9 H 2.130402 4.305370 5.012477 0.000000 10 H 1.088501 2.457683 4.305705 2.494375 0.000000 11 O 5.354938 6.297143 5.251573 4.992210 6.211872 12 S 5.490790 5.938286 4.534903 5.643273 6.405457 13 O 6.433909 6.591160 4.740300 6.739756 7.410880 14 C 3.673618 5.300821 4.654693 2.637656 4.572042 15 H 4.043144 5.932568 5.610243 2.438778 4.764463 16 H 4.600327 5.999443 4.921460 3.718319 5.560381 17 C 4.217277 4.572909 2.639301 4.655190 5.302938 18 H 4.918136 5.560301 3.719555 4.920930 6.000410 19 H 4.879766 4.768920 2.443854 5.612270 5.937518 11 12 13 14 15 11 O 0.000000 12 S 1.407167 0.000000 13 O 2.619928 1.407776 0.000000 14 C 3.419678 4.096195 4.925078 0.000000 15 H 3.887535 4.816892 5.761573 1.080464 0.000000 16 H 3.214288 3.827396 4.429007 1.080691 1.799468 17 C 3.836350 3.412745 3.493475 2.942773 4.022873 18 H 3.671543 3.469680 3.472933 2.705825 3.727929 19 H 4.459629 3.717977 3.439211 4.022404 5.102638 16 17 18 19 16 H 0.000000 17 C 2.704973 0.000000 18 H 2.096186 1.080274 0.000000 19 H 3.725707 1.080268 1.797448 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5557644 0.5534548 0.5072845 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2571723187 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.chk" B after Tr= -0.000409 -0.000023 0.000332 Rot= 1.000000 0.000070 0.000052 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132457766053E-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=9.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015968 -0.000029937 -0.000008692 2 6 -0.000007460 -0.000003121 0.000032138 3 6 -0.000055543 -0.000006129 0.000089286 4 6 -0.000073731 -0.000003291 0.000039569 5 6 -0.000068810 -0.000032692 0.000014824 6 6 -0.000021207 -0.000038685 -0.000005672 7 1 0.000007866 0.000000099 -0.000001241 8 1 0.000001697 0.000002003 0.000002907 9 1 -0.000007736 -0.000004726 0.000001626 10 1 -0.000000131 -0.000005036 -0.000001389 11 8 0.000347925 0.000033622 0.000005411 12 16 0.000343292 0.000092201 -0.000198931 13 8 -0.000213273 -0.000054839 -0.000163851 14 6 -0.000082412 0.000014317 0.000018169 15 1 -0.000007166 -0.000000037 -0.000000582 16 1 -0.000007979 0.000002844 0.000002103 17 6 -0.000139867 0.000029543 0.000145356 18 1 -0.000019586 0.000000284 0.000013524 19 1 -0.000011846 0.000003581 0.000015445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347925 RMS 0.000088067 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 = 0.044746354 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 11.84614 # 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 -2.719763 -1.207920 -0.547975 2 6 0 -1.625762 -1.547640 0.160436 3 6 0 -0.826553 -0.550153 0.893337 4 6 0 -1.229430 0.874564 0.754549 5 6 0 -2.456891 1.154645 -0.010390 6 6 0 -3.155885 0.181378 -0.625199 7 1 0 -3.314497 -1.948204 -1.081031 8 1 0 -1.291750 -2.582696 0.231987 9 1 0 -2.768618 2.198400 -0.059233 10 1 0 -4.060065 0.390953 -1.193862 11 8 0 2.099715 1.295152 -0.868114 12 16 0 2.329917 -0.091892 -0.923122 13 8 0 3.147652 -1.029194 -0.264053 14 6 0 -0.518796 1.885294 1.281986 15 1 0 -0.797381 2.924275 1.180625 16 1 0 0.398125 1.750956 1.837940 17 6 0 0.212459 -0.941522 1.649948 18 1 0 0.823080 -0.265028 2.230020 19 1 0 0.517234 -1.972275 1.757905 --------------------------------------------------------------------- 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 2.873047 2.525297 1.487074 0.000000 5 C 2.437173 2.832367 2.526076 1.473172 0.000000 6 C 1.458189 2.438853 2.875217 2.468894 1.346785 7 H 1.088980 2.133898 3.470237 3.960414 3.392556 8 H 2.130157 1.089965 2.187470 3.497085 3.922246 9 H 3.441551 3.922651 3.497649 2.187209 1.090405 10 H 2.184028 3.393833 3.962029 3.470256 2.134009 11 O 5.440150 4.797767 3.882126 3.727350 4.638760 12 S 5.185125 4.352091 3.670534 4.051859 5.029957 13 O 5.876999 4.820213 4.166934 4.880645 6.020332 14 C 4.214378 3.777338 2.485390 1.343415 2.441372 15 H 4.874284 4.661011 3.486407 2.137644 2.702606 16 H 4.916173 4.217923 2.772582 2.142600 3.452974 17 C 3.674201 2.442351 1.343568 2.485750 3.778368 18 H 4.599787 3.453274 2.142267 2.772812 4.218189 19 H 4.047155 2.706409 2.139082 3.487413 4.663680 6 7 8 9 10 6 C 0.000000 7 H 2.183589 0.000000 8 H 3.442364 2.493612 0.000000 9 H 2.130415 4.305389 5.012467 0.000000 10 H 1.088504 2.457694 4.305717 2.494409 0.000000 11 O 5.377810 6.314934 5.267824 5.017053 6.234307 12 S 5.500677 5.943924 4.544761 5.655687 6.413915 13 O 6.428879 6.578100 4.729452 6.742519 7.404900 14 C 3.673543 5.300519 4.654341 2.637916 4.572030 15 H 4.043145 5.932286 5.609905 2.439246 4.764558 16 H 4.600175 5.998978 4.920904 3.718566 5.560295 17 C 4.216982 4.572863 2.639452 4.654807 5.302566 18 H 4.917694 5.560188 3.719708 4.920310 5.999865 19 H 4.879467 4.768889 2.444067 5.611893 5.937124 11 12 13 14 15 11 O 0.000000 12 S 1.407093 0.000000 13 O 2.620238 1.407692 0.000000 14 C 3.439157 4.109371 4.932273 0.000000 15 H 3.904425 4.827318 5.768907 1.080446 0.000000 16 H 3.228915 3.840751 4.439314 1.080683 1.799437 17 C 3.860710 3.438922 3.505202 2.942961 4.022987 18 H 3.696267 3.498976 3.493992 2.706157 3.728107 19 H 4.480659 3.742935 3.449176 4.022523 5.102711 16 17 18 19 16 H 0.000000 17 C 2.705411 0.000000 18 H 2.097261 1.080271 0.000000 19 H 3.725995 1.080275 1.797533 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5487534 0.5511930 0.5055572 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0107424044 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.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) = -0.132855490065E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.69D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.49D-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 0.000014640 -0.000029526 -0.000005769 2 6 -0.000006645 -0.000003707 0.000031177 3 6 -0.000049910 -0.000006004 0.000082861 4 6 -0.000067137 -0.000003221 0.000034486 5 6 -0.000063786 -0.000031601 0.000012580 6 6 -0.000020257 -0.000038004 -0.000004338 7 1 0.000007268 -0.000000060 -0.000000787 8 1 0.000001596 0.000001891 0.000002879 9 1 -0.000007151 -0.000004566 0.000001343 10 1 -0.000000188 -0.000004937 -0.000001115 11 8 0.000336255 0.000022095 0.000013131 12 16 0.000315339 0.000092020 -0.000171023 13 8 -0.000212418 -0.000042717 -0.000166085 14 6 -0.000074545 0.000013268 0.000011364 15 1 -0.000006441 -0.000000215 -0.000001104 16 1 -0.000007226 0.000002706 0.000001385 17 6 -0.000129948 0.000028728 0.000132702 18 1 -0.000018358 0.000000248 0.000012087 19 1 -0.000011087 0.000003603 0.000014224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336255 RMS 0.000082933 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 = 0.048813337 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 12.11536 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001431 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 -2.766540 -1.137332 -0.432169 2 6 0 -1.612123 -1.553256 0.144177 3 6 0 -0.632325 -0.603964 0.661540 4 6 0 -0.931695 0.813450 0.528669 5 6 0 -2.175220 1.198022 -0.124560 6 6 0 -3.057747 0.272072 -0.573721 7 1 0 -3.505053 -1.847727 -0.804338 8 1 0 -1.384153 -2.612414 0.255951 9 1 0 -2.372816 2.265464 -0.228869 10 1 0 -3.994848 0.555224 -1.047576 11 8 0 1.399427 1.190567 -0.523205 12 16 0 1.930269 -0.169363 -0.579456 13 8 0 3.206382 -0.647419 -0.148301 14 6 0 0.011588 1.761412 0.853689 15 1 0 -0.093735 2.799124 0.557664 16 1 0 0.818418 1.591923 1.558686 17 6 0 0.594647 -1.039082 1.109794 18 1 0 1.197597 -0.470454 1.810982 19 1 0 0.849722 -2.091196 1.130287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355671 0.000000 3 C 2.456736 1.459049 0.000000 4 C 2.845244 2.492411 1.454765 0.000000 5 C 2.428613 2.821139 2.499126 1.456350 0.000000 6 C 1.446119 2.436601 2.859368 2.455290 1.355723 7 H 1.090217 2.137656 3.456633 3.934583 3.392218 8 H 2.135502 1.089164 2.182571 3.466357 3.910242 9 H 3.431526 3.911577 3.472140 2.181522 1.090576 10 H 2.179958 3.397549 3.946056 3.454582 2.139204 11 O 4.773121 4.128365 2.958375 2.585109 3.596815 12 S 4.797778 3.871350 2.880249 3.222530 4.351058 13 O 5.999699 4.911627 3.923443 4.440283 5.689276 14 C 4.215939 3.758573 2.458974 1.376246 2.460997 15 H 4.859973 4.628140 3.447010 2.155439 2.713215 16 H 4.925877 4.219066 2.780548 2.174822 3.456926 17 C 3.699308 2.463053 1.376851 2.469677 3.768346 18 H 4.603350 3.441690 2.165100 2.797610 4.231551 19 H 4.053206 2.706008 2.151289 3.460110 4.641537 6 7 8 9 10 6 C 0.000000 7 H 2.178719 0.000000 8 H 3.436500 2.491420 0.000000 9 H 2.135805 4.304819 5.000619 0.000000 10 H 1.087599 2.464395 4.306837 2.495233 0.000000 11 O 4.551109 5.776175 4.776826 3.933428 5.456815 12 S 5.007515 5.692996 4.201404 4.956595 5.987585 13 O 6.345531 6.849415 5.009754 6.294349 7.356138 14 C 3.698169 5.304876 4.629874 2.666717 4.595784 15 H 4.056031 5.923290 5.571440 2.469339 4.778134 16 H 4.616689 6.008950 4.921878 3.719272 5.570895 17 C 4.230051 4.596232 2.668346 4.638737 5.315969 18 H 4.934178 5.554430 3.697505 4.939037 6.015385 19 H 4.874115 4.771386 2.454858 5.586819 5.934349 11 12 13 14 15 11 O 0.000000 12 S 1.460947 0.000000 13 O 2.604579 1.429300 0.000000 14 C 2.036615 3.076221 4.124702 0.000000 15 H 2.446481 3.768494 4.823672 1.084236 0.000000 16 H 2.198393 2.984962 3.691996 1.084768 1.814222 17 C 2.878488 2.322469 2.925297 2.871989 3.938343 18 H 2.871960 2.518265 2.811640 2.702639 3.732088 19 H 3.715667 2.790026 3.045181 3.952413 5.013306 16 17 18 19 16 H 0.000000 17 C 2.678389 0.000000 18 H 2.112068 1.085611 0.000000 19 H 3.708082 1.082786 1.791973 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0252697 0.6934958 0.5933490 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6680169912 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.chk" B after Tr= 0.021076 -0.003765 -0.017990 Rot= 0.999996 -0.000244 -0.001392 0.002336 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) = -0.392348123756E-02 A.U. after 18 cycles NFock= 17 Conv=0.64D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.64D-03 Max=7.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.54D-04 Max=5.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.16D-05 Max=7.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.32D-06 Max=9.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.51D-06 Max=2.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.31D-07 Max=6.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.74D-07 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=3.63D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.91D-09 Max=5.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000159879 0.000279884 0.000022477 2 6 0.000266175 0.000150157 0.000259640 3 6 -0.000441685 0.000338536 -0.000525510 4 6 -0.000236386 -0.000748169 -0.000496371 5 6 0.000480407 -0.000001998 0.000209979 6 6 -0.000014964 -0.000251289 0.000087932 7 1 0.000005274 0.000003377 0.000008895 8 1 0.000003740 0.000008771 0.000010185 9 1 0.000025656 -0.000005831 0.000006124 10 1 0.000005934 0.000011822 0.000018470 11 8 -0.002287552 0.001037124 0.002074626 12 16 -0.001711978 -0.001068865 0.001851275 13 8 -0.000128614 0.000377898 0.000184372 14 6 0.002603164 -0.000549104 -0.001915137 15 1 0.000154762 -0.000074697 -0.000174272 16 1 -0.000187762 0.000057153 0.000054518 17 6 0.001694571 0.000532666 -0.001633792 18 1 -0.000117471 -0.000116949 0.000043381 19 1 0.000046608 0.000019513 -0.000086793 ------------------------------------------------------------------- Cartesian Forces: Max 0.002603164 RMS 0.000806533 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 = 0.000003566 at pt 44 Maximum DWI gradient std dev = 0.069973053 at pt 42 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 = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 0.26917 # 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 -2.767125 -1.135909 -0.431768 2 6 0 -1.611067 -1.552129 0.145627 3 6 0 -0.633453 -0.602262 0.658383 4 6 0 -0.931372 0.809683 0.525472 5 6 0 -2.172551 1.197540 -0.123396 6 6 0 -3.057609 0.271086 -0.572919 7 1 0 -3.504567 -1.847683 -0.803591 8 1 0 -1.383705 -2.611333 0.257128 9 1 0 -2.370485 2.264827 -0.227778 10 1 0 -3.994427 0.556452 -1.045841 11 8 0 1.386528 1.195075 -0.510777 12 16 0 1.924845 -0.171651 -0.573949 13 8 0 3.205790 -0.645352 -0.147216 14 6 0 0.029017 1.755753 0.838021 15 1 0 -0.075728 2.792277 0.535843 16 1 0 0.814793 1.591262 1.568523 17 6 0 0.605542 -1.034552 1.096280 18 1 0 1.193217 -0.474443 1.817474 19 1 0 0.855541 -2.088058 1.119524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357606 0.000000 3 C 2.454743 1.456330 0.000000 4 C 2.841060 2.486851 1.449141 0.000000 5 C 2.427672 2.819276 2.493850 1.453267 0.000000 6 C 1.443586 2.435756 2.855762 2.453045 1.357835 7 H 1.090273 2.138623 3.454235 3.930564 3.392685 8 H 2.136657 1.089054 2.181799 3.461208 3.908271 9 H 3.429860 3.909642 3.467386 2.180797 1.090493 10 H 2.178863 3.397958 3.942480 3.451877 2.140358 11 O 4.763671 4.118686 2.945790 2.568074 3.580100 12 S 4.792138 3.863442 2.872099 3.213988 4.343539 13 O 5.999777 4.910205 3.923089 4.436862 5.685364 14 C 4.218113 3.756510 2.455885 1.383865 2.466338 15 H 4.859067 4.624219 3.442233 2.159378 2.715594 16 H 4.926333 4.217859 2.781603 2.178971 3.455695 17 C 3.704063 2.466776 1.383378 2.467617 3.766649 18 H 4.602275 3.438094 2.167153 2.798595 4.229763 19 H 4.054233 2.705522 2.153449 3.455845 4.637817 6 7 8 9 10 6 C 0.000000 7 H 2.177651 0.000000 8 H 3.435007 2.491253 0.000000 9 H 2.136882 4.304700 4.998580 0.000000 10 H 1.087528 2.465464 4.306792 2.494987 0.000000 11 O 4.539600 5.767749 4.769969 3.916582 5.445073 12 S 5.002086 5.686856 4.193952 4.950366 5.982525 13 O 6.344387 6.848746 5.009195 6.290507 7.354930 14 C 3.704355 5.307151 4.626516 2.674452 4.601669 15 H 4.059233 5.922858 5.566640 2.475325 4.780883 16 H 4.617806 6.009171 4.920868 3.718384 5.570846 17 C 4.231972 4.600401 2.673483 4.636353 5.317865 18 H 4.933489 5.552022 3.693441 4.938283 6.014397 19 H 4.872645 4.771446 2.455965 5.583017 5.933332 11 12 13 14 15 11 O 0.000000 12 S 1.470277 0.000000 13 O 2.613247 1.430844 0.000000 14 C 1.994105 3.050034 4.102180 0.000000 15 H 2.405133 3.744169 4.801273 1.084742 0.000000 16 H 2.192563 2.988354 3.696358 1.085419 1.817111 17 C 2.857239 2.296699 2.908445 2.860923 3.927193 18 H 2.871483 2.519101 2.817741 2.699716 3.731523 19 H 3.703889 2.771981 3.034749 3.941734 5.002561 16 17 18 19 16 H 0.000000 17 C 2.676135 0.000000 18 H 2.114786 1.085912 0.000000 19 H 3.706839 1.083012 1.790227 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0384283 0.6958850 0.5946037 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9849658825 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.chk" B after Tr= 0.000205 -0.000078 -0.000121 Rot= 1.000000 0.000031 -0.000004 0.000025 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) = -0.464283077133E-02 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=7.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.91D-04 Max=6.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.76D-05 Max=8.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.89D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.26D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.62D-06 Max=3.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.97D-07 Max=7.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.99D-07 Max=1.70D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.23D-08 Max=3.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.00D-09 Max=6.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000318192 0.000585844 0.000061333 2 6 0.000512811 0.000377636 0.000574379 3 6 -0.000802491 0.000661468 -0.001170597 4 6 -0.000318506 -0.001527474 -0.001143138 5 6 0.001004320 -0.000076736 0.000498565 6 6 -0.000019131 -0.000513365 0.000222529 7 1 0.000016066 0.000003603 0.000015985 8 1 0.000011797 0.000025496 0.000026085 9 1 0.000060128 -0.000016135 0.000024212 10 1 0.000012194 0.000030957 0.000040100 11 8 -0.005687049 0.002444067 0.005280466 12 16 -0.004311810 -0.002398826 0.004555416 13 8 -0.000241821 0.000822070 0.000459740 14 6 0.006151951 -0.001624077 -0.004907936 15 1 0.000425645 -0.000160644 -0.000502422 16 1 -0.000297310 0.000064433 0.000183755 17 6 0.003885949 0.001428901 -0.004110581 18 1 -0.000218852 -0.000199575 0.000137751 19 1 0.000134301 0.000072356 -0.000245642 ------------------------------------------------------------------- Cartesian Forces: Max 0.006151951 RMS 0.001967244 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 = 0.000005261 at pt 68 Maximum DWI gradient std dev = 0.038635293 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 = 0.26911 NET REACTION COORDINATE UP TO THIS POINT = 0.53828 # 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 -2.767899 -1.134329 -0.431523 2 6 0 -1.609882 -1.550957 0.147212 3 6 0 -0.635233 -0.600439 0.655095 4 6 0 -0.931700 0.805575 0.522229 5 6 0 -2.169896 1.197104 -0.121962 6 6 0 -3.057600 0.269774 -0.572215 7 1 0 -3.503944 -1.847727 -0.803154 8 1 0 -1.383198 -2.610253 0.258053 9 1 0 -2.368344 2.264153 -0.226793 10 1 0 -3.993918 0.557619 -1.044501 11 8 0 1.373414 1.200670 -0.498528 12 16 0 1.919846 -0.174289 -0.568786 13 8 0 3.205454 -0.643657 -0.146120 14 6 0 0.047030 1.750263 0.822444 15 1 0 -0.059757 2.786132 0.516519 16 1 0 0.809560 1.591764 1.579416 17 6 0 0.616667 -1.029966 1.083369 18 1 0 1.187455 -0.479232 1.825426 19 1 0 0.860381 -2.085118 1.110430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359970 0.000000 3 C 2.452354 1.453056 0.000000 4 C 2.836281 2.480688 1.443059 0.000000 5 C 2.426729 2.817430 2.488005 1.449622 0.000000 6 C 1.440564 2.434857 2.851565 2.450375 1.360400 7 H 1.090325 2.139799 3.451336 3.925950 3.393332 8 H 2.138052 1.088935 2.180928 3.455650 3.906312 9 H 3.428008 3.907712 3.462267 2.180007 1.090397 10 H 2.177511 3.398515 3.938336 3.448666 2.141746 11 O 4.754701 4.109560 2.934195 2.551783 3.563265 12 S 4.787011 3.855755 2.864946 3.206519 4.336630 13 O 6.000263 4.908839 3.923607 4.434299 5.681846 14 C 4.221033 3.754910 2.453423 1.393010 2.472376 15 H 4.858274 4.620565 3.437912 2.164007 2.717600 16 H 4.926831 4.216824 2.783442 2.183512 3.453636 17 C 3.709592 2.470898 1.391102 2.466076 3.765315 18 H 4.600847 3.433670 2.169460 2.799977 4.227792 19 H 4.055371 2.704684 2.156030 3.451614 4.634042 6 7 8 9 10 6 C 0.000000 7 H 2.176319 0.000000 8 H 3.433296 2.491019 0.000000 9 H 2.138210 4.304571 4.996542 0.000000 10 H 1.087474 2.466579 4.306730 2.494673 0.000000 11 O 4.528342 5.759700 4.763870 3.899435 5.433217 12 S 4.997217 5.680918 4.186608 4.944850 5.977842 13 O 6.343640 6.848175 5.008651 6.287217 7.353986 14 C 3.711556 5.310133 4.623655 2.683098 4.608377 15 H 4.062568 5.922551 5.562309 2.480836 4.783374 16 H 4.618669 6.009414 4.920481 3.716662 5.570260 17 C 4.234444 4.605121 2.679163 4.634441 5.320315 18 H 4.932563 5.549003 3.688653 4.937760 6.013166 19 H 4.871076 4.771320 2.456819 5.579337 5.932285 11 12 13 14 15 11 O 0.000000 12 S 1.481228 0.000000 13 O 2.623377 1.432390 0.000000 14 C 1.950978 3.024378 4.079781 0.000000 15 H 2.366007 3.723011 4.781648 1.085366 0.000000 16 H 2.188318 2.994403 3.703363 1.086085 1.819884 17 C 2.837394 2.271580 2.891833 2.849955 3.916820 18 H 2.873571 2.522229 2.826013 2.697626 3.732476 19 H 3.694368 2.755631 3.025904 3.931237 4.992841 16 17 18 19 16 H 0.000000 17 C 2.675209 0.000000 18 H 2.119516 1.086165 0.000000 19 H 3.707020 1.083270 1.788034 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0507622 0.6981035 0.5957327 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2732857911 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.chk" B after Tr= 0.000143 -0.000069 -0.000059 Rot= 1.000000 0.000023 0.000005 0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.610313986152E-02 A.U. after 16 cycles NFock= 15 Conv=0.65D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.51D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.43D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.21D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.48D-05 Max=9.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.84D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=9.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.54D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=8.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.22D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=4.96D-08 Max=4.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.72D-09 Max=7.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000591299 0.001037979 0.000069453 2 6 0.000862712 0.000708519 0.001040106 3 6 -0.001424379 0.001082557 -0.002068576 4 6 -0.000579010 -0.002604047 -0.002013174 5 6 0.001679359 -0.000181555 0.000980529 6 6 -0.000062487 -0.000962080 0.000376530 7 1 0.000035635 0.000000470 0.000016122 8 1 0.000025051 0.000049210 0.000039402 9 1 0.000103023 -0.000032901 0.000044876 10 1 0.000024847 0.000056046 0.000055680 11 8 -0.010444728 0.004916889 0.009591209 12 16 -0.007479871 -0.004547620 0.007882228 13 8 -0.000234424 0.001238674 0.000861091 14 6 0.011129880 -0.003100982 -0.009032956 15 1 0.000732658 -0.000277698 -0.000868282 16 1 -0.000465620 0.000104480 0.000413822 17 6 0.006851985 0.002699440 -0.007307386 18 1 -0.000384771 -0.000323575 0.000332885 19 1 0.000221439 0.000136194 -0.000413559 ------------------------------------------------------------------- Cartesian Forces: Max 0.011129880 RMS 0.003551028 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 = 0.000005499 at pt 68 Maximum DWI gradient std dev = 0.016237108 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 = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 0.80745 # 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 -2.768849 -1.132624 -0.431405 2 6 0 -1.608574 -1.549766 0.148915 3 6 0 -0.637516 -0.598654 0.651691 4 6 0 -0.932561 0.801311 0.518921 5 6 0 -2.167253 1.196736 -0.120296 6 6 0 -3.057701 0.268183 -0.571587 7 1 0 -3.503213 -1.847844 -0.802962 8 1 0 -1.382677 -2.609216 0.258758 9 1 0 -2.366369 2.263473 -0.225915 10 1 0 -3.993331 0.558745 -1.043509 11 8 0 1.360158 1.207181 -0.486423 12 16 0 1.915208 -0.177219 -0.563928 13 8 0 3.205316 -0.642248 -0.145008 14 6 0 0.065496 1.744924 0.806970 15 1 0 -0.045489 2.780627 0.499388 16 1 0 0.803010 1.593270 1.590710 17 6 0 0.627908 -1.025391 1.071065 18 1 0 1.180656 -0.484623 1.834230 19 1 0 0.864541 -2.082365 1.102530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362724 0.000000 3 C 2.449653 1.449259 0.000000 4 C 2.831109 2.474159 1.436865 0.000000 5 C 2.425824 2.815647 2.481830 1.445483 0.000000 6 C 1.437132 2.433933 2.846947 2.447376 1.363367 7 H 1.090360 2.141163 3.448001 3.920924 3.394155 8 H 2.139655 1.088820 2.179913 3.449925 3.904422 9 H 3.426032 3.905835 3.457007 2.179106 1.090290 10 H 2.175950 3.399230 3.933799 3.445046 2.143343 11 O 4.746200 4.100949 2.923533 2.536141 3.546376 12 S 4.782337 3.848255 2.858625 3.199980 4.330248 13 O 6.001095 4.907496 3.924791 4.432459 5.678641 14 C 4.224614 3.753736 2.451672 1.403387 2.479012 15 H 4.857633 4.617182 3.434128 2.169095 2.719302 16 H 4.927233 4.215826 2.785929 2.188182 3.450688 17 C 3.715760 2.475315 1.399742 2.465111 3.764321 18 H 4.599087 3.428501 2.171900 2.801670 4.225593 19 H 4.056659 2.703579 2.158896 3.447574 4.630289 6 7 8 9 10 6 C 0.000000 7 H 2.174762 0.000000 8 H 3.431414 2.490705 0.000000 9 H 2.139769 4.304455 4.994563 0.000000 10 H 1.087447 2.467742 4.306668 2.494307 0.000000 11 O 4.517349 5.752022 4.758500 3.882090 5.421315 12 S 4.992821 5.675157 4.179410 4.939953 5.973481 13 O 6.343203 6.847681 5.008160 6.284380 7.353245 14 C 3.719616 5.313713 4.621285 2.692529 4.615774 15 H 4.066053 5.922392 5.558452 2.485960 4.785682 16 H 4.619142 6.009533 4.920591 3.714063 5.569044 17 C 4.237376 4.610268 2.685293 4.632978 5.323229 18 H 4.931363 5.545429 3.683298 4.937369 6.011667 19 H 4.869468 4.771077 2.457541 5.575828 5.931262 11 12 13 14 15 11 O 0.000000 12 S 1.493536 0.000000 13 O 2.634684 1.433920 0.000000 14 C 1.907402 2.999238 4.057501 0.000000 15 H 2.328820 3.704569 4.764352 1.086096 0.000000 16 H 2.184940 3.002346 3.712321 1.086819 1.822293 17 C 2.818925 2.247163 2.875528 2.839137 3.907180 18 H 2.877474 2.526901 2.835749 2.696243 3.734581 19 H 3.686668 2.740541 3.018198 3.920966 4.984037 16 17 18 19 16 H 0.000000 17 C 2.675458 0.000000 18 H 2.125925 1.086453 0.000000 19 H 3.708423 1.083596 1.785523 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0623091 0.7001737 0.5967464 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5377417245 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.chk" B after Tr= 0.000093 -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) = -0.851754871519E-02 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.44D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.46D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.36D-04 Max=6.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.00D-04 Max=9.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=3.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.01D-06 Max=8.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.79D-07 Max=7.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=2.31D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 27 RMS=5.69D-08 Max=5.53D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.07D-08 Max=8.86D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.13D-09 Max=1.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000995857 0.001632213 0.000043173 2 6 0.001322416 0.001101829 0.001652469 3 6 -0.002307280 0.001479771 -0.003212933 4 6 -0.001052460 -0.003862688 -0.003118414 5 6 0.002479000 -0.000269452 0.001654757 6 6 -0.000151245 -0.001612500 0.000546747 7 1 0.000063249 -0.000006396 0.000008785 8 1 0.000040228 0.000075430 0.000046792 9 1 0.000150421 -0.000052974 0.000063758 10 1 0.000044269 0.000086267 0.000062491 11 8 -0.016334448 0.008537448 0.014784090 12 16 -0.010978761 -0.007583500 0.011611131 13 8 -0.000105365 0.001617768 0.001371044 14 6 0.017350132 -0.004865032 -0.014063019 15 1 0.001037758 -0.000401155 -0.001223477 16 1 -0.000708123 0.000194404 0.000707211 17 6 0.010454169 0.004218357 -0.010953170 18 1 -0.000614825 -0.000493293 0.000601158 19 1 0.000306722 0.000203503 -0.000582592 ------------------------------------------------------------------- Cartesian Forces: Max 0.017350132 RMS 0.005485655 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 = 0.000003986 at pt 69 Maximum DWI gradient std dev = 0.008382321 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 = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 1.07665 # 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 -2.769944 -1.130842 -0.431370 2 6 0 -1.607177 -1.548585 0.150710 3 6 0 -0.640068 -0.597077 0.648190 4 6 0 -0.933753 0.797128 0.515526 5 6 0 -2.164637 1.196445 -0.118451 6 6 0 -3.057881 0.266391 -0.571001 7 1 0 -3.502397 -1.848021 -0.802948 8 1 0 -1.382181 -2.608252 0.259279 9 1 0 -2.364522 2.262812 -0.225141 10 1 0 -3.992680 0.559853 -1.042799 11 8 0 1.346808 1.214460 -0.474404 12 16 0 1.910827 -0.180402 -0.559300 13 8 0 3.205328 -0.641028 -0.143874 14 6 0 0.084270 1.739656 0.791547 15 1 0 -0.032611 2.775641 0.484122 16 1 0 0.795423 1.595635 1.601805 17 6 0 0.639139 -1.020860 1.059283 18 1 0 1.173175 -0.490436 1.843317 19 1 0 0.868314 -2.079775 1.095325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365779 0.000000 3 C 2.446779 1.445045 0.000000 4 C 2.825824 2.467581 1.430964 0.000000 5 C 2.424991 2.813964 2.475635 1.440992 0.000000 6 C 1.433410 2.433011 2.842151 2.444206 1.366633 7 H 1.090368 2.142658 3.444357 3.915753 3.395131 8 H 2.141406 1.088718 2.178717 3.444323 3.902645 9 H 3.424002 3.904046 3.451871 2.178053 1.090172 10 H 2.174254 3.400087 3.929114 3.441179 2.145089 11 O 4.738137 4.092824 2.913685 2.520929 3.529486 12 S 4.778003 3.840884 2.852843 3.194127 4.324287 13 O 6.002203 4.906184 3.926368 4.431149 5.675691 14 C 4.228691 3.752891 2.450620 1.414538 2.486113 15 H 4.857132 4.614038 3.430911 2.174294 2.720751 16 H 4.927405 4.214770 2.788907 2.192639 3.446823 17 C 3.722364 2.479907 1.408886 2.464699 3.763597 18 H 4.597011 3.422712 2.174293 2.803568 4.223161 19 H 4.058102 2.702318 2.161837 3.443861 4.626625 6 7 8 9 10 6 C 0.000000 7 H 2.173047 0.000000 8 H 3.429418 2.490300 0.000000 9 H 2.141509 4.304366 4.992687 0.000000 10 H 1.087457 2.468960 4.306623 2.493899 0.000000 11 O 4.506600 5.744695 4.753819 3.864601 5.409409 12 S 4.988769 5.669507 4.172341 4.935540 5.969350 13 O 6.342998 6.847247 5.007768 6.281887 7.352652 14 C 3.728291 5.317708 4.619317 2.702578 4.623665 15 H 4.069629 5.922349 5.555016 2.490754 4.787833 16 H 4.619083 6.009398 4.921078 3.710539 5.567109 17 C 4.240613 4.615672 2.691757 4.631871 5.326458 18 H 4.929863 5.541366 3.677522 4.937023 6.009894 19 H 4.867868 4.770773 2.458250 5.572514 5.930301 11 12 13 14 15 11 O 0.000000 12 S 1.506971 0.000000 13 O 2.646919 1.435440 0.000000 14 C 1.863456 2.974512 4.035303 0.000000 15 H 2.293219 3.688342 4.748921 1.086939 0.000000 16 H 2.181735 3.011446 3.722593 1.087657 1.824080 17 C 2.801722 2.223369 2.859577 2.828429 3.898138 18 H 2.882473 2.532355 2.846270 2.695412 3.737458 19 H 3.680352 2.726213 3.011186 3.910890 4.975972 16 17 18 19 16 H 0.000000 17 C 2.676715 0.000000 18 H 2.133711 1.086855 0.000000 19 H 3.710859 1.084029 1.782815 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0731683 0.7021316 0.5976627 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7848342629 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.chk" B after Tr= 0.000056 -0.000053 0.000002 Rot= 1.000000 0.000011 0.000017 0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120186023069E-01 A.U. after 17 cycles NFock= 16 Conv=0.55D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=9.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.31D-04 Max=6.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=9.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.31D-06 Max=7.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.91D-07 Max=6.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=2.08D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=5.88D-08 Max=5.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=1.21D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.24D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001482981 0.002270412 0.000005721 2 6 0.001827834 0.001481807 0.002334601 3 6 -0.003210976 0.001654553 -0.004483666 4 6 -0.001579469 -0.004977634 -0.004375494 5 6 0.003292743 -0.000305731 0.002436007 6 6 -0.000268733 -0.002358718 0.000734929 7 1 0.000094741 -0.000016678 -0.000003419 8 1 0.000051723 0.000097557 0.000047965 9 1 0.000196173 -0.000071519 0.000078988 10 1 0.000068859 0.000119280 0.000061227 11 8 -0.022630765 0.012876958 0.020314466 12 16 -0.014524620 -0.011164507 0.015407634 13 8 0.000088458 0.001984190 0.001933606 14 6 0.024039222 -0.006766015 -0.019448305 15 1 0.001309190 -0.000513058 -0.001525310 16 1 -0.000991088 0.000324955 0.000980351 17 6 0.014188459 0.005777848 -0.014608054 18 1 -0.000867077 -0.000682262 0.000867813 19 1 0.000398308 0.000268562 -0.000759061 ------------------------------------------------------------------- Cartesian Forces: Max 0.024039222 RMS 0.007552746 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 = 0.000001683 at pt 25 Maximum DWI gradient std dev = 0.005518000 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 1.34586 # 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 -2.771140 -1.129042 -0.431372 2 6 0 -1.605742 -1.547442 0.152563 3 6 0 -0.642625 -0.595847 0.644612 4 6 0 -0.935036 0.793247 0.512026 5 6 0 -2.162077 1.196231 -0.116481 6 6 0 -3.058109 0.264490 -0.570419 7 1 0 -3.501521 -1.848246 -0.803047 8 1 0 -1.381746 -2.607384 0.259663 9 1 0 -2.362769 2.262188 -0.224445 10 1 0 -3.991972 0.560969 -1.042292 11 8 0 1.333402 1.222347 -0.462391 12 16 0 1.906583 -0.183791 -0.554803 13 8 0 3.205432 -0.639899 -0.142717 14 6 0 0.103207 1.734340 0.776092 15 1 0 -0.020784 2.771020 0.470339 16 1 0 0.787120 1.598686 1.612153 17 6 0 0.650240 -1.016376 1.047883 18 1 0 1.165380 -0.496477 1.852146 19 1 0 0.872001 -2.077292 1.088330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369011 0.000000 3 C 2.443893 1.440570 0.000000 4 C 2.820722 2.461277 1.425715 0.000000 5 C 2.424254 2.812408 2.469725 1.436331 0.000000 6 C 1.429551 2.432112 2.837436 2.441047 1.370064 7 H 1.090345 2.144213 3.440567 3.910722 3.396222 8 H 2.143231 1.088633 2.177330 3.439117 3.901011 9 H 3.421991 3.902372 3.447103 2.176833 1.090045 10 H 2.172508 3.401054 3.924537 3.437254 2.146904 11 O 4.730461 4.085153 2.904474 2.505879 3.512650 12 S 4.773869 3.833581 2.847252 3.188656 4.318632 13 O 6.003499 4.904918 3.928024 4.430132 5.672937 14 C 4.233059 3.752251 2.450168 1.425950 2.493543 15 H 4.856751 4.611095 3.428243 2.179262 2.722032 16 H 4.927241 4.213587 2.792182 2.196550 3.442079 17 C 3.729173 2.484569 1.418087 2.464747 3.763044 18 H 4.594647 3.416464 2.176441 2.805540 4.220512 19 H 4.059698 2.701039 2.164638 3.440567 4.623111 6 7 8 9 10 6 C 0.000000 7 H 2.171263 0.000000 8 H 3.427373 2.489796 0.000000 9 H 2.143361 4.304324 4.990942 0.000000 10 H 1.087503 2.470243 4.306603 2.493456 0.000000 11 O 4.496058 5.737688 4.749762 3.847021 5.397529 12 S 4.984914 5.663887 4.165365 4.931462 5.965339 13 O 6.342933 6.846850 5.007506 6.279622 7.352139 14 C 3.737308 5.321904 4.617613 2.713067 4.631825 15 H 4.073232 5.922387 5.551922 2.495302 4.789855 16 H 4.618385 6.008907 4.921812 3.706093 5.564409 17 C 4.243980 4.621154 2.698438 4.630985 5.329820 18 H 4.928057 5.536902 3.671482 4.936628 6.007848 19 H 4.866329 4.770478 2.459077 5.569399 5.929435 11 12 13 14 15 11 O 0.000000 12 S 1.521283 0.000000 13 O 2.659821 1.436961 0.000000 14 C 1.819164 2.950030 4.013106 0.000000 15 H 2.258803 3.673768 4.734836 1.087917 0.000000 16 H 2.178024 3.020947 3.733506 1.088640 1.825052 17 C 2.785591 2.200044 2.843988 2.817721 3.889498 18 H 2.887848 2.537825 2.856897 2.694930 3.740710 19 H 3.674949 2.712120 3.004410 3.900907 4.968411 16 17 18 19 16 H 0.000000 17 C 2.678747 0.000000 18 H 2.142519 1.087430 0.000000 19 H 3.714083 1.084600 1.780017 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0835035 0.7040214 0.5985057 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0225084844 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.chk" B after Tr= 0.000033 -0.000046 0.000004 Rot= 1.000000 0.000008 0.000019 0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165921861371E-01 A.U. after 17 cycles NFock= 16 Conv=0.57D-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=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.08D-04 Max=5.71D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.87D-05 Max=9.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=3.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.63D-06 Max=6.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.08D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.73D-07 Max=1.89D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=4.67D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.11D-09 Max=1.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001954169 0.002806895 -0.000001450 2 6 0.002264123 0.001761126 0.002963771 3 6 -0.003787047 0.001472711 -0.005698540 4 6 -0.001885238 -0.005607051 -0.005632516 5 6 0.003968651 -0.000281895 0.003184906 6 6 -0.000381439 -0.003020541 0.000945609 7 1 0.000123970 -0.000029040 -0.000015793 8 1 0.000054179 0.000109928 0.000045533 9 1 0.000233796 -0.000083778 0.000091153 10 1 0.000095255 0.000151668 0.000055921 11 8 -0.028357106 0.017205851 0.025457473 12 16 -0.017850824 -0.014727795 0.018928825 13 8 0.000261560 0.002378369 0.002474277 14 6 0.030118820 -0.008639419 -0.024474453 15 1 0.001518845 -0.000601414 -0.001742237 16 1 -0.001256670 0.000468340 0.001144219 17 6 0.017413332 0.007160618 -0.017829211 18 1 -0.001083239 -0.000852222 0.001050111 19 1 0.000503201 0.000327650 -0.000947598 ------------------------------------------------------------------- Cartesian Forces: Max 0.030118820 RMS 0.009459867 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 = 0.000004940 at pt 27 Maximum DWI gradient std dev = 0.004460677 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 1.61509 # 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 -2.772394 -1.127278 -0.431363 2 6 0 -1.604320 -1.546368 0.154442 3 6 0 -0.644958 -0.595033 0.640964 4 6 0 -0.936190 0.789817 0.508403 5 6 0 -2.159602 1.196087 -0.114434 6 6 0 -3.058359 0.262569 -0.569805 7 1 0 -3.500608 -1.848514 -0.803200 8 1 0 -1.381406 -2.606625 0.259965 9 1 0 -2.361088 2.261616 -0.223787 10 1 0 -3.991214 0.562113 -1.041911 11 8 0 1.319990 1.230698 -0.450321 12 16 0 1.902360 -0.187352 -0.550335 13 8 0 3.205573 -0.638771 -0.141531 14 6 0 0.122174 1.728872 0.760530 15 1 0 -0.009740 2.766644 0.457707 16 1 0 0.778424 1.602236 1.621323 17 6 0 0.661130 -1.011922 1.036707 18 1 0 1.157589 -0.502583 1.860280 19 1 0 0.875854 -2.074853 1.081152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372298 0.000000 3 C 2.441138 1.436007 0.000000 4 C 2.816036 2.455493 1.421337 0.000000 5 C 2.423630 2.810995 2.464322 1.431683 0.000000 6 C 1.425699 2.431258 2.833010 2.438058 1.373529 7 H 1.090293 2.145758 3.436795 3.906063 3.397394 8 H 2.145053 1.088564 2.175780 3.434496 3.899536 9 H 3.420068 3.900833 3.442868 2.175460 1.089911 10 H 2.170790 3.402089 3.920265 3.433437 2.148706 11 O 4.723136 4.077918 2.895724 2.490758 3.495937 12 S 4.769795 3.826283 2.841519 3.183262 4.313172 13 O 6.004893 4.903713 3.929479 4.429163 5.670321 14 C 4.237537 3.751709 2.450167 1.437194 2.501184 15 H 4.856473 4.608332 3.426070 2.183740 2.723215 16 H 4.926669 4.212234 2.795551 2.199663 3.436540 17 C 3.735990 2.489234 1.426981 2.465117 3.762574 18 H 4.592019 3.409914 2.178177 2.807452 4.217669 19 H 4.061443 2.699880 2.167142 3.437714 4.619791 6 7 8 9 10 6 C 0.000000 7 H 2.169499 0.000000 8 H 3.425342 2.489190 0.000000 9 H 2.145252 4.304346 4.989345 0.000000 10 H 1.087579 2.471598 4.306609 2.492980 0.000000 11 O 4.485698 5.730989 4.746272 3.829418 5.385710 12 S 4.981119 5.658221 4.158436 4.927583 5.961339 13 O 6.342924 6.846470 5.007398 6.277478 7.351636 14 C 3.746415 5.326114 4.616043 2.723837 4.640051 15 H 4.076794 5.922476 5.549107 2.499665 4.791758 16 H 4.616996 6.008002 4.922669 3.700776 5.560945 17 C 4.247330 4.626576 2.705246 4.630194 5.333155 18 H 4.925951 5.532130 3.665310 4.936114 6.005536 19 H 4.864898 4.770266 2.460153 5.566473 5.928687 11 12 13 14 15 11 O 0.000000 12 S 1.536237 0.000000 13 O 2.673142 1.438493 0.000000 14 C 1.774571 2.925636 3.990839 0.000000 15 H 2.225270 3.660378 4.721670 1.089070 0.000000 16 H 2.173257 3.030174 3.744438 1.089800 1.825117 17 C 2.770324 2.176987 2.828724 2.806902 3.881091 18 H 2.893011 2.542660 2.867060 2.694610 3.744024 19 H 3.670059 2.697800 2.997478 3.890906 4.961154 16 17 18 19 16 H 0.000000 17 C 2.681298 0.000000 18 H 2.152006 1.088197 0.000000 19 H 3.717829 1.085312 1.777202 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0934920 0.7058845 0.5992997 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2582377594 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.chk" B after Tr= 0.000022 -0.000039 -0.000009 Rot= 1.000000 0.000005 0.000019 0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220719876353E-01 A.U. after 17 cycles NFock= 16 Conv=0.59D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=9.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=5.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.29D-05 Max=9.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.83D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.57D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.70D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.02D-08 Max=8.85D-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 -0.002318138 0.003132370 0.000056627 2 6 0.002537511 0.001881317 0.003435531 3 6 -0.003812039 0.000962341 -0.006717613 4 6 -0.001770220 -0.005621561 -0.006750012 5 6 0.004400547 -0.000210590 0.003779534 6 6 -0.000459378 -0.003448625 0.001180458 7 1 0.000145567 -0.000041385 -0.000023540 8 1 0.000045055 0.000109988 0.000043696 9 1 0.000259025 -0.000087462 0.000102663 10 1 0.000119518 0.000180178 0.000051845 11 8 -0.032671063 0.020836398 0.029561798 12 16 -0.020772245 -0.017778966 0.021940145 13 8 0.000334809 0.002833724 0.002931660 14 6 0.034679102 -0.010299362 -0.028508132 15 1 0.001647142 -0.000658921 -0.001859771 16 1 -0.001451369 0.000593856 0.001152806 17 6 0.019683400 0.008212844 -0.020336365 18 1 -0.001218310 -0.000973621 0.001101487 19 1 0.000621087 0.000377477 -0.001142817 ------------------------------------------------------------------- Cartesian Forces: Max 0.034679102 RMS 0.010964148 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 = 0.000006884 at pt 28 Maximum DWI gradient std dev = 0.003721024 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 1.88431 # 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 -2.773671 -1.125592 -0.431306 2 6 0 -1.602949 -1.545386 0.156320 3 6 0 -0.646906 -0.594640 0.637229 4 6 0 -0.937044 0.786896 0.504627 5 6 0 -2.157227 1.196005 -0.112343 6 6 0 -3.058611 0.260700 -0.569127 7 1 0 -3.499685 -1.848818 -0.803360 8 1 0 -1.381191 -2.605987 0.260237 9 1 0 -2.359464 2.261106 -0.223120 10 1 0 -3.990408 0.563298 -1.041585 11 8 0 1.306644 1.239392 -0.438173 12 16 0 1.898054 -0.191067 -0.545802 13 8 0 3.205700 -0.637567 -0.140312 14 6 0 0.141046 1.723196 0.744834 15 1 0 0.000675 2.762447 0.445989 16 1 0 0.769617 1.606119 1.629032 17 6 0 0.671784 -1.007484 1.025600 18 1 0 1.150047 -0.508648 1.867420 19 1 0 0.880065 -2.072403 1.073509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375544 0.000000 3 C 2.438607 1.431506 0.000000 4 C 2.811899 2.450365 1.417888 0.000000 5 C 2.423128 2.809738 2.459540 1.427189 0.000000 6 C 1.421967 2.430467 2.828997 2.435339 1.376931 7 H 1.090219 2.147245 3.433162 3.901915 3.398623 8 H 2.146812 1.088508 2.174123 3.430546 3.898228 9 H 3.418278 3.899445 3.439235 2.173979 1.089776 10 H 2.169157 3.403158 3.916407 3.429839 2.150432 11 O 4.716159 4.071135 2.887304 2.475432 3.479433 12 S 4.765653 3.818924 2.835358 3.177671 4.307802 13 O 6.006306 4.902574 3.930520 4.428021 5.667782 14 C 4.241989 3.751200 2.450472 1.447977 2.508933 15 H 4.856283 4.605751 3.424320 2.187591 2.724338 16 H 4.925660 4.210693 2.798849 2.201841 3.430306 17 C 3.742684 2.493872 1.435346 2.465673 3.762125 18 H 4.589152 3.403186 2.179405 2.809197 4.214660 19 H 4.063337 2.698953 2.169278 3.435274 4.616696 6 7 8 9 10 6 C 0.000000 7 H 2.167827 0.000000 8 H 3.423372 2.488485 0.000000 9 H 2.147126 4.304446 4.987909 0.000000 10 H 1.087671 2.473027 4.306637 2.492471 0.000000 11 O 4.475538 5.724613 4.743329 3.811888 5.374008 12 S 4.977265 5.652438 4.151504 4.923792 5.957252 13 O 6.342898 6.846090 5.007463 6.275365 7.351078 14 C 3.755422 5.330207 4.614527 2.734745 4.648179 15 H 4.080249 5.922597 5.546543 2.503858 4.793524 16 H 4.614909 6.006668 4.923557 3.694675 5.556753 17 C 4.250564 4.631856 2.712139 4.629411 5.336352 18 H 4.923561 5.527126 3.659103 4.935438 6.002970 19 H 4.863620 4.770203 2.461586 5.563730 5.928074 11 12 13 14 15 11 O 0.000000 12 S 1.551632 0.000000 13 O 2.686654 1.440043 0.000000 14 C 1.729795 2.901245 3.968474 0.000000 15 H 2.192486 3.647868 4.709143 1.090438 0.000000 16 H 2.167078 3.038610 3.754891 1.091153 1.824269 17 C 2.755745 2.153968 2.813702 2.795913 3.872818 18 H 2.897572 2.546372 2.876337 2.694329 3.747210 19 H 3.665398 2.682889 2.990099 3.880818 4.954077 16 17 18 19 16 H 0.000000 17 C 2.684143 0.000000 18 H 2.161896 1.089143 0.000000 19 H 3.721872 1.086153 1.774405 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1032877 0.7077550 0.6000649 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4978844561 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.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) = -0.281889663627E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=9.56D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.27D-03 Max=5.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=8.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.43D-04 Max=4.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.63D-05 Max=9.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.20D-06 Max=5.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.10D-07 Max=5.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.72D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.16D-08 Max=8.91D-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 -0.002527936 0.003214351 0.000194265 2 6 0.002617254 0.001830191 0.003701515 3 6 -0.003276312 0.000274153 -0.007492302 4 6 -0.001206992 -0.005129639 -0.007651079 5 6 0.004566436 -0.000113222 0.004158680 6 6 -0.000487843 -0.003583434 0.001436274 7 1 0.000156275 -0.000051539 -0.000023378 8 1 0.000025021 0.000098425 0.000046262 9 1 0.000270577 -0.000083058 0.000116282 10 1 0.000138527 0.000202515 0.000053347 11 8 -0.035060173 0.023334691 0.032183873 12 16 -0.023190669 -0.020056965 0.024330986 13 8 0.000263750 0.003362063 0.003276761 14 6 0.037212570 -0.011542051 -0.031118963 15 1 0.001683803 -0.000680294 -0.001878286 16 1 -0.001545742 0.000680196 0.001016066 17 6 0.020872889 0.008864693 -0.022042470 18 1 -0.001255389 -0.001035453 0.001022805 19 1 0.000743953 0.000414376 -0.001330640 ------------------------------------------------------------------- Cartesian Forces: Max 0.037212570 RMS 0.011931492 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 = 0.000007632 at pt 19 Maximum DWI gradient std dev = 0.003119982 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 2.15354 # 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 -2.774947 -1.124008 -0.431164 2 6 0 -1.601653 -1.544517 0.158184 3 6 0 -0.648366 -0.594633 0.633358 4 6 0 -0.937477 0.784467 0.500655 5 6 0 -2.154951 1.195976 -0.110226 6 6 0 -3.058851 0.258930 -0.568352 7 1 0 -3.498776 -1.849151 -0.803480 8 1 0 -1.381128 -2.605478 0.260531 9 1 0 -2.357887 2.260663 -0.222392 10 1 0 -3.989558 0.564537 -1.041246 11 8 0 1.293469 1.248340 -0.425969 12 16 0 1.893563 -0.194942 -0.541113 13 8 0 3.205764 -0.636214 -0.139046 14 6 0 0.159693 1.717321 0.729032 15 1 0 0.010510 2.758422 0.435038 16 1 0 0.760922 1.610204 1.635140 17 6 0 0.682235 -1.003043 1.014400 18 1 0 1.142923 -0.514621 1.873380 19 1 0 0.884780 -2.069907 1.065191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378687 0.000000 3 C 2.436348 1.427174 0.000000 4 C 2.808355 2.445932 1.415314 0.000000 5 C 2.422751 2.808645 2.455402 1.422940 0.000000 6 C 1.418428 2.429753 2.825441 2.432939 1.380207 7 H 1.090129 2.148646 3.429746 3.898328 3.399892 8 H 2.148471 1.088460 2.172426 3.427275 3.897091 9 H 3.416653 3.898220 3.436202 2.172444 1.089642 10 H 2.167640 3.404237 3.912997 3.426518 2.152045 11 O 4.709572 4.064851 2.879140 2.459864 3.463241 12 S 4.761327 3.811417 2.828522 3.171642 4.302416 13 O 6.007677 4.901492 3.930987 4.426512 5.665247 14 C 4.246330 3.750705 2.450968 1.458134 2.516691 15 H 4.856165 4.603368 3.422927 2.190772 2.725394 16 H 4.924215 4.208969 2.801957 2.203056 3.423478 17 C 3.749187 2.498488 1.443084 2.466292 3.761662 18 H 4.586064 3.396363 2.180086 2.810707 4.211510 19 H 4.065391 2.698341 2.171048 3.433188 4.613845 6 7 8 9 10 6 C 0.000000 7 H 2.166293 0.000000 8 H 3.421496 2.487687 0.000000 9 H 2.148947 4.304632 4.986642 0.000000 10 H 1.087769 2.474528 4.306684 2.491930 0.000000 11 O 4.465634 5.718617 4.740956 3.794554 5.362511 12 S 4.973243 5.646465 4.144504 4.920000 5.952987 13 O 6.342790 6.845696 5.007719 6.273201 7.350404 14 C 3.764191 5.334108 4.613048 2.745658 4.656080 15 H 4.083532 5.922732 5.544234 2.507845 4.795112 16 H 4.612156 6.004917 4.924419 3.687884 5.551894 17 C 4.253634 4.636965 2.719115 4.628582 5.339349 18 H 4.920909 5.521949 3.652916 4.934585 6.000166 19 H 4.862527 4.770349 2.463464 5.561168 5.927609 11 12 13 14 15 11 O 0.000000 12 S 1.567301 0.000000 13 O 2.700137 1.441614 0.000000 14 C 1.685057 2.876859 3.946040 0.000000 15 H 2.160478 3.636085 4.697103 1.092053 0.000000 16 H 2.159333 3.045899 3.764490 1.092695 1.822571 17 C 2.741714 2.130719 2.798786 2.784756 3.864647 18 H 2.901328 2.548613 2.884434 2.694038 3.750200 19 H 3.660785 2.667086 2.982052 3.870639 4.947141 16 17 18 19 16 H 0.000000 17 C 2.687111 0.000000 18 H 2.171996 1.090245 0.000000 19 H 3.726044 1.087108 1.771644 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1130159 0.7096611 0.6008174 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7456493372 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.chk" B after Tr= 0.000022 -0.000028 -0.000059 Rot= 1.000000 0.000001 0.000014 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.346287690560E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.42D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=5.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=3.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.03D-05 Max=8.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.42D-06 Max=6.26D-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=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.85D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=5.24D-08 Max=5.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.14D-08 Max=7.88D-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 -0.002578412 0.003079887 0.000408310 2 6 0.002526064 0.001630795 0.003762264 3 6 -0.002312523 -0.000422158 -0.008043492 4 6 -0.000303966 -0.004350255 -0.008315119 5 6 0.004504871 -0.000010382 0.004315328 6 6 -0.000465828 -0.003442125 0.001706275 7 1 0.000154951 -0.000057695 -0.000013541 8 1 -0.000003067 0.000077946 0.000055764 9 1 0.000269329 -0.000072643 0.000134184 10 1 0.000150349 0.000217403 0.000063118 11 8 -0.035292320 0.024513339 0.033062948 12 16 -0.025057647 -0.021511733 0.026057439 13 8 0.000040697 0.003955802 0.003510385 14 6 0.037542183 -0.012164339 -0.032049695 15 1 0.001626393 -0.000661194 -0.001806191 16 1 -0.001536016 0.000718754 0.000780466 17 6 0.021076600 0.009105683 -0.022978240 18 1 -0.001200957 -0.001042052 0.000844192 19 1 0.000859300 0.000434968 -0.001494394 ------------------------------------------------------------------- Cartesian Forces: Max 0.037542183 RMS 0.012315393 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 = 0.000007772 at pt 29 Maximum DWI gradient std dev = 0.002780239 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 2.42277 # 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 -2.776212 -1.122537 -0.430899 2 6 0 -1.600436 -1.543775 0.160031 3 6 0 -0.649265 -0.594959 0.629263 4 6 0 -0.937403 0.782470 0.496414 5 6 0 -2.152754 1.195997 -0.108084 6 6 0 -3.059067 0.257291 -0.567440 7 1 0 -3.497909 -1.849502 -0.803510 8 1 0 -1.381243 -2.605109 0.260906 9 1 0 -2.356347 2.260290 -0.221542 10 1 0 -3.988667 0.565841 -1.040824 11 8 0 1.280615 1.257476 -0.413778 12 16 0 1.888777 -0.199015 -0.536165 13 8 0 3.205720 -0.634629 -0.137713 14 6 0 0.177961 1.711315 0.713209 15 1 0 0.019741 2.754609 0.424767 16 1 0 0.752496 1.614395 1.639625 17 6 0 0.692570 -0.998578 1.002915 18 1 0 1.136336 -0.520511 1.878053 19 1 0 0.890123 -2.067345 1.056006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381697 0.000000 3 C 2.434375 1.423080 0.000000 4 C 2.805384 2.442168 1.413501 0.000000 5 C 2.422500 2.807720 2.451873 1.418979 0.000000 6 C 1.415124 2.429127 2.822335 2.430856 1.383322 7 H 1.090029 2.149949 3.426585 3.895288 3.401194 8 H 2.150012 1.088416 2.170755 3.424639 3.896124 9 H 3.415206 3.897167 3.433721 2.170901 1.089515 10 H 2.166259 3.405316 3.910020 3.423484 2.153526 11 O 4.703466 4.059153 2.871217 2.444112 3.447500 12 S 4.756690 3.803641 2.820754 3.164937 4.296893 13 O 6.008953 4.900443 3.930742 4.424449 5.662625 14 C 4.250510 3.750242 2.451582 1.467580 2.524344 15 H 4.856107 4.601213 3.421841 2.193305 2.726341 16 H 4.922362 4.207081 2.804820 2.203359 3.416142 17 C 3.755481 2.503113 1.450189 2.466878 3.761163 18 H 4.582763 3.389482 2.180227 2.811952 4.208236 19 H 4.067623 2.698108 2.172498 3.431391 4.611248 6 7 8 9 10 6 C 0.000000 7 H 2.164922 0.000000 8 H 3.419734 2.486804 0.000000 9 H 2.150690 4.304909 4.985548 0.000000 10 H 1.087866 2.476095 4.306749 2.491355 0.000000 11 O 4.456100 5.713098 4.739224 3.777577 5.351344 12 S 4.968940 5.640210 4.137347 4.916121 5.948449 13 O 6.342535 6.845278 5.008185 6.270899 7.349554 14 C 3.772612 5.337778 4.611639 2.756420 4.663640 15 H 4.086579 5.922867 5.542218 2.511545 4.796457 16 H 4.608784 6.002785 4.925233 3.680493 5.546432 17 C 4.256525 4.641913 2.726210 4.627679 5.342121 18 H 4.918009 5.516631 3.646768 4.933556 5.997137 19 H 4.861648 4.770752 2.465863 5.558788 5.927306 11 12 13 14 15 11 O 0.000000 12 S 1.583100 0.000000 13 O 2.713356 1.443212 0.000000 14 C 1.640706 2.852576 3.923627 0.000000 15 H 2.129406 3.624994 4.685486 1.093935 0.000000 16 H 2.150062 3.051829 3.772976 1.094409 1.820137 17 C 2.728112 2.106889 2.783776 2.773495 3.856600 18 H 2.904228 2.549113 2.891139 2.693768 3.753030 19 H 3.656116 2.650090 2.973151 3.860435 4.940371 16 17 18 19 16 H 0.000000 17 C 2.690097 0.000000 18 H 2.182202 1.091486 0.000000 19 H 3.730250 1.088168 1.768920 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1227789 0.7116293 0.6015705 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0044043475 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.chk" B after Tr= 0.000028 -0.000023 -0.000089 Rot= 1.000000 -0.000001 0.000010 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.410680185183E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-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=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=5.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.91D-04 Max=3.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=7.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.85D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=5.00D-08 Max=4.61D-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 -0.002486376 0.002781674 0.000687682 2 6 0.002310794 0.001322168 0.003641855 3 6 -0.001094097 -0.001002277 -0.008419577 4 6 0.000773362 -0.003495058 -0.008747331 5 6 0.004273703 0.000081124 0.004269087 6 6 -0.000399489 -0.003079697 0.001982053 7 1 0.000141652 -0.000058612 0.000006988 8 1 -0.000035412 0.000051856 0.000073514 9 1 0.000257003 -0.000058585 0.000157806 10 1 0.000153922 0.000224222 0.000082590 11 8 -0.033294286 0.024336710 0.032050490 12 16 -0.026335294 -0.022208756 0.027082305 13 8 -0.000317419 0.004596955 0.003651336 14 6 0.035664788 -0.011985200 -0.031146893 15 1 0.001478307 -0.000599180 -0.001654467 16 1 -0.001435814 0.000710513 0.000504690 17 6 0.020464487 0.008951659 -0.023207435 18 1 -0.001073506 -0.001005515 0.000604231 19 1 0.000953675 0.000435999 -0.001618923 ------------------------------------------------------------------- Cartesian Forces: Max 0.035664788 RMS 0.012116299 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= -0.0011088794 Current lowest Hessian eigenvalue = 0.0002118034 Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007733 at pt 29 Maximum DWI gradient std dev = 0.002569453 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 2.69199 # 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 -2.777460 -1.121180 -0.430459 2 6 0 -1.599294 -1.543176 0.161866 3 6 0 -0.649534 -0.595568 0.624800 4 6 0 -0.936744 0.780818 0.491791 5 6 0 -2.150603 1.196059 -0.105908 6 6 0 -3.059250 0.255804 -0.566338 7 1 0 -3.497113 -1.849856 -0.803375 8 1 0 -1.381566 -2.604891 0.261438 9 1 0 -2.354831 2.259989 -0.220479 10 1 0 -3.987739 0.567230 -1.040229 11 8 0 1.268312 1.266754 -0.401732 12 16 0 1.883558 -0.203367 -0.530837 13 8 0 3.205511 -0.632707 -0.136269 14 6 0 0.195635 1.705323 0.697535 15 1 0 0.028266 2.751094 0.415142 16 1 0 0.744430 1.618637 1.642571 17 6 0 0.702932 -0.994060 0.990894 18 1 0 1.130364 -0.526385 1.881356 19 1 0 0.896229 -2.064708 1.045723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384560 0.000000 3 C 2.432675 1.419265 0.000000 4 C 2.802922 2.439011 1.412310 0.000000 5 C 2.422370 2.806966 2.448892 1.415317 0.000000 6 C 1.412074 2.428597 2.819641 2.429055 1.386259 7 H 1.089925 2.151154 3.423687 3.892736 3.402521 8 H 2.151427 1.088374 2.169166 3.422566 3.895328 9 H 3.413943 3.896292 3.431726 2.169388 1.089395 10 H 2.165022 3.406393 3.907433 3.420712 2.154867 11 O 4.698013 4.054198 2.863590 2.428331 3.432418 12 S 4.751583 3.795416 2.811738 3.157292 4.291085 13 O 6.010083 4.899387 3.929628 4.421628 5.659794 14 C 4.254501 3.749861 2.452285 1.476253 2.531739 15 H 4.856093 4.599333 3.421041 2.195247 2.727104 16 H 4.920138 4.205067 2.807436 2.202857 3.408367 17 C 3.761586 2.507800 1.456704 2.467354 3.760620 18 H 4.579231 3.382535 2.179853 2.812936 4.204852 19 H 4.070055 2.698302 2.173691 3.429818 4.608909 6 7 8 9 10 6 C 0.000000 7 H 2.163727 0.000000 8 H 3.418101 2.485849 0.000000 9 H 2.152343 4.305276 4.984631 0.000000 10 H 1.087957 2.477724 4.306835 2.490745 0.000000 11 O 4.447124 5.708227 4.738279 3.761189 5.340701 12 S 4.964216 5.633544 4.129897 4.912065 5.943519 13 O 6.342054 6.844827 5.008888 6.268348 7.348458 14 C 3.780576 5.341200 4.610389 2.766818 4.670728 15 H 4.089319 5.922992 5.540562 2.514826 4.797464 16 H 4.604842 6.000315 4.926010 3.672561 5.540423 17 C 4.259243 4.646738 2.733499 4.626681 5.344669 18 H 4.914865 5.511162 3.640621 4.932360 5.993883 19 H 4.861002 4.771455 2.468856 5.556588 5.927178 11 12 13 14 15 11 O 0.000000 12 S 1.598890 0.000000 13 O 2.726016 1.444846 0.000000 14 C 1.597300 2.828617 3.901406 0.000000 15 H 2.099587 3.614668 4.674297 1.096082 0.000000 16 H 2.139498 3.056307 3.780178 1.096259 1.817122 17 C 2.714838 2.082003 2.768389 2.762260 3.848746 18 H 2.906350 2.547610 2.896265 2.693635 3.755832 19 H 3.651331 2.631530 2.963194 3.850351 4.933858 16 17 18 19 16 H 0.000000 17 C 2.693064 0.000000 18 H 2.192506 1.092859 0.000000 19 H 3.734475 1.089338 1.766222 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1326638 0.7136893 0.6023362 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2759315122 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.chk" B after Tr= 0.000035 -0.000018 -0.000118 Rot= 1.000000 -0.000005 0.000004 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) = -0.471922524945E-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=8.95D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.19D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.73D-06 Max=7.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.01D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.78D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=4.62D-08 Max=3.91D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.01D-08 Max=7.49D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.79D-09 Max=1.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002275291 0.002374455 0.001019996 2 6 0.002022183 0.000945542 0.003367885 3 6 0.000222294 -0.001401584 -0.008667209 4 6 0.001856730 -0.002714241 -0.008952582 5 6 0.003922874 0.000148025 0.004044118 6 6 -0.000298115 -0.002560099 0.002253750 7 1 0.000116845 -0.000053531 0.000039328 8 1 -0.000068043 0.000023328 0.000099857 9 1 0.000235247 -0.000042921 0.000187955 10 1 0.000148392 0.000222523 0.000112549 11 8 -0.029087330 0.022850939 0.029082479 12 16 -0.026968493 -0.022246307 0.027335282 13 8 -0.000779888 0.005263144 0.003726740 14 6 0.031666177 -0.010870514 -0.028335599 15 1 0.001247634 -0.000494292 -0.001434574 16 1 -0.001267490 0.000662015 0.000244179 17 6 0.019187391 0.008419243 -0.022771849 18 1 -0.000894904 -0.000939970 0.000338951 19 1 0.001013787 0.000414246 -0.001691256 ------------------------------------------------------------------- Cartesian Forces: Max 0.031666177 RMS 0.011362341 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 = 0.000007637 at pt 29 Maximum DWI gradient std dev = 0.002594185 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 = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 2.96118 # 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 -2.778692 -1.119932 -0.429765 2 6 0 -1.598205 -1.542741 0.163703 3 6 0 -0.649065 -0.596424 0.619737 4 6 0 -0.935412 0.779407 0.486615 5 6 0 -2.148450 1.196157 -0.103673 6 6 0 -3.059386 0.254488 -0.564961 7 1 0 -3.496440 -1.850191 -0.802954 8 1 0 -1.382137 -2.604846 0.262239 9 1 0 -2.353327 2.259762 -0.219068 10 1 0 -3.986784 0.568728 -1.039323 11 8 0 1.256941 1.276139 -0.390065 12 16 0 1.877705 -0.208139 -0.524964 13 8 0 3.205064 -0.630283 -0.134643 14 6 0 0.212367 1.699596 0.682309 15 1 0 0.035890 2.748031 0.406193 16 1 0 0.736753 1.622911 1.644149 17 6 0 0.713517 -0.989463 0.978001 18 1 0 1.125081 -0.532391 1.883187 19 1 0 0.903260 -2.062012 1.034025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387271 0.000000 3 C 2.431219 1.415751 0.000000 4 C 2.800878 2.436378 1.411605 0.000000 5 C 2.422356 2.806390 2.446391 1.411942 0.000000 6 C 1.409290 2.428175 2.817306 2.427471 1.389004 7 H 1.089821 2.152265 3.421042 3.890583 3.403866 8 H 2.152721 1.088330 2.167708 3.420976 3.894709 9 H 3.412866 3.895607 3.430146 2.167930 1.089287 10 H 2.163936 3.407475 3.905180 3.418149 2.156057 11 O 4.693513 4.050260 2.856405 2.412824 3.418348 12 S 4.745783 3.786473 2.801012 3.148359 4.284794 13 O 6.011005 4.898263 3.927409 4.417774 5.656585 14 C 4.258271 3.749650 2.453098 1.484062 2.538636 15 H 4.856113 4.597803 3.420547 2.196674 2.727566 16 H 4.917587 4.202988 2.809868 2.201709 3.400206 17 C 3.767539 2.512620 1.462690 2.467657 3.760028 18 H 4.575412 3.375459 2.178991 2.813692 4.201369 19 H 4.072710 2.698969 2.174694 3.428416 4.606838 6 7 8 9 10 6 C 0.000000 7 H 2.162714 0.000000 8 H 3.416609 2.484837 0.000000 9 H 2.153900 4.305734 4.983902 0.000000 10 H 1.088041 2.479411 4.306951 2.490100 0.000000 11 O 4.439035 5.704300 4.738384 3.745769 5.330912 12 S 4.958880 5.626281 4.121949 4.907722 5.938040 13 O 6.341240 6.844338 5.009873 6.265397 7.347023 14 C 3.787926 5.344365 4.609460 2.776518 4.677152 15 H 4.091653 5.923093 5.539388 2.517482 4.797998 16 H 4.600372 5.997556 4.926795 3.664117 5.533908 17 C 4.261801 4.651494 2.741085 4.625578 5.346998 18 H 4.911454 5.505489 3.634376 4.931016 5.990384 19 H 4.860607 4.772496 2.472522 5.554578 5.927234 11 12 13 14 15 11 O 0.000000 12 S 1.614505 0.000000 13 O 2.737676 1.446526 0.000000 14 C 1.555775 2.805408 3.879689 0.000000 15 H 2.071584 3.605312 4.663601 1.098453 0.000000 16 H 2.128115 3.059341 3.785967 1.098180 1.813736 17 C 2.701826 2.055408 2.752233 2.751295 3.841224 18 H 2.907893 2.543772 2.899577 2.693868 3.758858 19 H 3.646419 2.610906 2.951936 3.840668 4.927780 16 17 18 19 16 H 0.000000 17 C 2.696070 0.000000 18 H 2.203013 1.094378 0.000000 19 H 3.738801 1.090643 1.763525 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1427381 0.7158788 0.6031262 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5606516231 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.chk" B after Tr= 0.000043 -0.000013 -0.000144 Rot= 1.000000 -0.000010 -0.000002 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.527121533173E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=8.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.97D-05 Max=6.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.76D-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=5.67D-07 Max=4.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.68D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.23D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.41D-09 Max=7.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001968318 0.001906229 0.001393748 2 6 0.001707022 0.000539100 0.002960732 3 6 0.001506862 -0.001601897 -0.008816133 4 6 0.002797534 -0.002089109 -0.008919729 5 6 0.003484343 0.000180328 0.003658329 6 6 -0.000174109 -0.001945799 0.002508304 7 1 0.000080844 -0.000042217 0.000085318 8 1 -0.000096956 -0.000004798 0.000134125 9 1 0.000205095 -0.000027252 0.000224644 10 1 0.000132513 0.000211576 0.000153561 11 8 -0.022830450 0.020176436 0.024239245 12 16 -0.026861715 -0.021700553 0.026684029 13 8 -0.001306916 0.005928166 0.003767030 14 6 0.025756933 -0.008776100 -0.023679907 15 1 0.000948744 -0.000351831 -0.001159196 16 1 -0.001056559 0.000582826 0.000043572 17 6 0.017336572 0.007508226 -0.021658144 18 1 -0.000687185 -0.000859098 0.000079245 19 1 0.001025746 0.000365767 -0.001698775 ------------------------------------------------------------------- Cartesian Forces: Max 0.026861715 RMS 0.010121474 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 = 0.000007339 at pt 29 Maximum DWI gradient std dev = 0.002955136 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 = 0.26911 NET REACTION COORDINATE UP TO THIS POINT = 3.23028 # 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 -2.779908 -1.118791 -0.428681 2 6 0 -1.597136 -1.542507 0.165546 3 6 0 -0.647672 -0.597510 0.613701 4 6 0 -0.933277 0.778121 0.480629 5 6 0 -2.146242 1.196281 -0.101357 6 6 0 -3.059458 0.253373 -0.563176 7 1 0 -3.495984 -1.850467 -0.802016 8 1 0 -1.383015 -2.605012 0.263489 9 1 0 -2.351831 2.259616 -0.217083 10 1 0 -3.985840 0.570364 -1.037874 11 8 0 1.247176 1.285575 -0.379194 12 16 0 1.870941 -0.213552 -0.518345 13 8 0 3.204261 -0.627092 -0.132706 14 6 0 0.227534 1.694574 0.668078 15 1 0 0.042250 2.745674 0.398065 16 1 0 0.729449 1.627234 1.644635 17 6 0 0.724543 -0.984801 0.963811 18 1 0 1.120585 -0.538788 1.883368 19 1 0 0.911393 -2.059332 1.020478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389816 0.000000 3 C 2.429963 1.412566 0.000000 4 C 2.799137 2.434194 1.411254 0.000000 5 C 2.422443 2.806013 2.444321 1.408848 0.000000 6 C 1.406795 2.427881 2.815272 2.426013 1.391515 7 H 1.089722 2.153285 3.418630 3.888717 3.405202 8 H 2.153895 1.088282 2.166435 3.419795 3.894285 9 H 3.411987 3.895138 3.428925 2.166547 1.089193 10 H 2.163014 3.408569 3.903203 3.415722 2.157071 11 O 4.690504 4.047827 2.849965 2.398162 3.405944 12 S 4.738977 3.776426 2.787897 3.137675 4.277765 13 O 6.011626 4.896974 3.923696 4.412485 5.652748 14 C 4.261762 3.749754 2.454097 1.490807 2.544630 15 H 4.856148 4.596754 3.420435 2.197666 2.727552 16 H 4.914761 4.200947 2.812254 2.200127 3.391726 17 C 3.773349 2.517629 1.468178 2.467737 3.759403 18 H 4.571195 3.368141 2.177668 2.814298 4.197828 19 H 4.075583 2.700136 2.175563 3.427153 4.605069 6 7 8 9 10 6 C 0.000000 7 H 2.161885 0.000000 8 H 3.415290 2.483803 0.000000 9 H 2.155348 4.306276 4.983388 0.000000 10 H 1.088119 2.481131 4.307117 2.489428 0.000000 11 O 4.432425 5.701851 4.740001 3.732008 5.322578 12 S 4.952663 5.618171 4.113219 4.902971 5.931806 13 O 6.339930 6.843822 5.011211 6.261818 7.345119 14 C 3.794386 5.347250 4.609121 2.784943 4.682589 15 H 4.093426 5.923158 5.538893 2.519183 4.797854 16 H 4.595404 5.994563 4.927674 3.655159 5.526913 17 C 4.264204 4.656218 2.749060 4.624374 5.349111 18 H 4.907735 5.499500 3.627851 4.929568 5.986606 19 H 4.860476 4.773895 2.476914 5.552792 5.927478 11 12 13 14 15 11 O 0.000000 12 S 1.629672 0.000000 13 O 2.747588 1.448266 0.000000 14 C 1.517804 2.783763 3.859054 0.000000 15 H 2.046428 3.597352 4.653557 1.100931 0.000000 16 H 2.116756 3.061043 3.790201 1.100052 1.810273 17 C 2.689130 2.026287 2.734832 2.741082 3.834324 18 H 2.909212 2.537132 2.900699 2.694880 3.762529 19 H 3.641461 2.587589 2.939114 3.831927 4.922489 16 17 18 19 16 H 0.000000 17 C 2.699310 0.000000 18 H 2.213964 1.096067 0.000000 19 H 3.743454 1.092127 1.760794 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1530075 0.7182447 0.6039503 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8560570304 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.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) = -0.573977945766E-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=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.79D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.69D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.96D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.59D-07 Max=1.69D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.87D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.73D-09 Max=7.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001591243 0.001419926 0.001794790 2 6 0.001409758 0.000139747 0.002431135 3 6 0.002635456 -0.001614319 -0.008867243 4 6 0.003471505 -0.001638440 -0.008616523 5 6 0.002975491 0.000172458 0.003124073 6 6 -0.000046952 -0.001302751 0.002725659 7 1 0.000033805 -0.000025259 0.000147660 8 1 -0.000117719 -0.000029747 0.000173688 9 1 0.000166939 -0.000012935 0.000266057 10 1 0.000104249 0.000190041 0.000205855 11 8 -0.015020922 0.016580129 0.017945514 12 16 -0.025858683 -0.020586338 0.024910640 13 8 -0.001845389 0.006556073 0.003804300 14 6 0.018466949 -0.005848566 -0.017578187 15 1 0.000608778 -0.000186734 -0.000848190 16 1 -0.000829616 0.000485116 -0.000068922 17 6 0.014937830 0.006191898 -0.019778466 18 1 -0.000473662 -0.000775544 -0.000145185 19 1 0.000973426 0.000285246 -0.001626657 ------------------------------------------------------------------- Cartesian Forces: Max 0.025858683 RMS 0.008543780 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 = 0.000006469 at pt 29 Maximum DWI gradient std dev = 0.003682277 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 = 0.26890 NET REACTION COORDINATE UP TO THIS POINT = 3.49918 # 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 -2.781092 -1.117772 -0.426976 2 6 0 -1.596031 -1.542538 0.167347 3 6 0 -0.645078 -0.598814 0.606159 4 6 0 -0.930168 0.776843 0.473529 5 6 0 -2.143942 1.196412 -0.098975 6 6 0 -3.059451 0.252512 -0.560780 7 1 0 -3.495946 -1.850619 -0.800106 8 1 0 -1.384259 -2.605447 0.265457 9 1 0 -2.350386 2.259564 -0.214177 10 1 0 -3.985019 0.572131 -1.035471 11 8 0 1.240179 1.294917 -0.369826 12 16 0 1.862962 -0.219876 -0.510843 13 8 0 3.202931 -0.622720 -0.130246 14 6 0 0.240078 1.690984 0.655778 15 1 0 0.046739 2.744422 0.391095 16 1 0 0.722496 1.631642 1.644431 17 6 0 0.736068 -0.980276 0.948015 18 1 0 1.117039 -0.545973 1.881667 19 1 0 0.920628 -2.056940 1.004718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392127 0.000000 3 C 2.428836 1.409781 0.000000 4 C 2.797570 2.432416 1.411134 0.000000 5 C 2.422601 2.805884 2.442672 1.406076 0.000000 6 C 1.404658 2.427750 2.813486 2.424576 1.393689 7 H 1.089635 2.154195 3.416437 3.887019 3.406449 8 H 2.154944 1.088231 2.165419 3.418972 3.894106 9 H 3.411333 3.894945 3.428025 2.165277 1.089120 10 H 2.162285 3.409672 3.901444 3.413372 2.157850 11 O 4.689878 4.047690 2.844813 2.385383 3.396371 12 S 4.730802 3.764838 2.771562 3.124741 4.269753 13 O 6.011793 4.895371 3.917912 4.405204 5.647944 14 C 4.264850 3.750404 2.455431 1.496110 2.549080 15 H 4.856173 4.596388 3.420833 2.198298 2.726828 16 H 4.911735 4.199138 2.814818 2.198406 3.383099 17 C 3.778879 2.522750 1.473073 2.467579 3.758806 18 H 4.566423 3.360474 2.175953 2.814916 4.194383 19 H 4.078544 2.701735 2.176331 3.426066 4.603697 6 7 8 9 10 6 C 0.000000 7 H 2.161241 0.000000 8 H 3.414215 2.482823 0.000000 9 H 2.156657 4.306881 4.983150 0.000000 10 H 1.088193 2.482802 4.307362 2.488771 0.000000 11 O 4.428306 5.701790 4.743848 3.721145 5.316784 12 S 4.945280 5.609000 4.103417 4.897748 5.924643 13 O 6.337887 6.843346 5.012992 6.257310 7.342597 14 C 3.799489 5.349806 4.609788 2.791166 4.686535 15 H 4.094399 5.923173 5.539371 2.519454 4.796772 16 H 4.589998 5.991423 4.928783 3.645725 5.519523 17 C 4.266403 4.660833 2.757327 4.623143 5.350967 18 H 4.903693 5.493053 3.620782 4.928148 5.982546 19 H 4.860595 4.775571 2.481908 5.551346 5.927880 11 12 13 14 15 11 O 0.000000 12 S 1.643880 0.000000 13 O 2.754474 1.450053 0.000000 14 C 1.486248 2.765166 3.840515 0.000000 15 H 2.025923 3.591548 4.644458 1.103254 0.000000 16 H 2.106801 3.061697 3.792649 1.101672 1.807146 17 C 2.677188 1.994083 2.715862 2.732589 3.828670 18 H 2.910887 2.527221 2.899074 2.697377 3.767499 19 H 3.636816 2.561195 2.924728 3.825159 4.918668 16 17 18 19 16 H 0.000000 17 C 2.703201 0.000000 18 H 2.225748 1.097936 0.000000 19 H 3.748883 1.093838 1.758021 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1632664 0.7208232 0.6048071 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1522364293 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.chk" B after Tr= 0.000041 -0.000004 -0.000166 Rot= 1.000000 -0.000035 -0.000023 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.611453035422E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-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=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.64D-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=6.54D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.50D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.57D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.11D-09 Max=6.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001187790 0.000961413 0.002193634 2 6 0.001175846 -0.000209067 0.001789526 3 6 0.003447413 -0.001470006 -0.008772312 4 6 0.003787798 -0.001322579 -0.008008394 5 6 0.002419052 0.000127938 0.002466531 6 6 0.000049576 -0.000716730 0.002875165 7 1 -0.000023108 -0.000005204 0.000228139 8 1 -0.000124972 -0.000048305 0.000211024 9 1 0.000121703 -0.000001619 0.000305596 10 1 0.000061458 0.000156557 0.000267820 11 8 -0.006871795 0.012626372 0.011326434 12 16 -0.023761222 -0.018838164 0.021746684 13 8 -0.002314944 0.007089099 0.003868201 14 6 0.011001901 -0.002610298 -0.011107389 15 1 0.000280631 -0.000030020 -0.000541448 16 1 -0.000615386 0.000385479 -0.000092197 17 6 0.011998028 0.004438213 -0.016998558 18 1 -0.000284392 -0.000701044 -0.000299159 19 1 0.000840202 0.000167962 -0.001459297 ------------------------------------------------------------------- Cartesian Forces: Max 0.023761222 RMS 0.006895500 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 = 0.000004939 at pt 33 Maximum DWI gradient std dev = 0.004420608 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 = 0.26845 NET REACTION COORDINATE UP TO THIS POINT = 3.76763 # 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 -2.782207 -1.116920 -0.424353 2 6 0 -1.594810 -1.542918 0.168920 3 6 0 -0.641076 -0.600286 0.596623 4 6 0 -0.925990 0.775507 0.465158 5 6 0 -2.141580 1.196524 -0.096654 6 6 0 -3.059377 0.251960 -0.557562 7 1 0 -3.496685 -1.850559 -0.796464 8 1 0 -1.385849 -2.606202 0.268399 9 1 0 -2.349134 2.259617 -0.209981 10 1 0 -3.984609 0.573907 -1.031499 11 8 0 1.237378 1.303881 -0.362719 12 16 0 1.853722 -0.227208 -0.502733 13 8 0 3.200889 -0.616674 -0.126984 14 6 0 0.248810 1.689670 0.646461 15 1 0 0.048724 2.744683 0.385701 16 1 0 0.715922 1.636163 1.644027 17 6 0 0.747528 -0.976563 0.931098 18 1 0 1.114542 -0.554421 1.878129 19 1 0 0.930261 -2.055524 0.987126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394044 0.000000 3 C 2.427704 1.407513 0.000000 4 C 2.796078 2.431085 1.411123 0.000000 5 C 2.422770 2.806070 2.441449 1.403762 0.000000 6 C 1.402997 2.427822 2.811876 2.423097 1.395345 7 H 1.089573 2.154933 3.414437 3.885407 3.407456 8 H 2.155848 1.088179 2.164744 3.418500 3.894241 9 H 3.410940 3.895105 3.427407 2.164193 1.089077 10 H 2.161780 3.410731 3.899836 3.411125 2.158319 11 O 4.692670 4.050703 2.841616 2.375862 3.391117 12 S 4.721183 3.751611 2.751689 3.109510 4.260792 13 O 6.011333 4.893283 3.909549 4.395445 5.641860 14 C 4.267395 3.751880 2.457291 1.499573 2.551348 15 H 4.856166 4.596925 3.421861 2.198644 2.725233 16 H 4.908622 4.197854 2.817837 2.196892 3.374696 17 C 3.783646 2.527493 1.477050 2.467288 3.758394 18 H 4.560974 3.352478 2.174064 2.815842 4.191409 19 H 4.081136 2.703370 2.176995 3.425326 4.602891 6 7 8 9 10 6 C 0.000000 7 H 2.160763 0.000000 8 H 3.413502 2.482047 0.000000 9 H 2.157764 4.307480 4.983268 0.000000 10 H 1.088264 2.484219 4.307711 2.488230 0.000000 11 O 4.427935 5.705259 4.750619 3.714812 5.315005 12 S 4.936715 5.598965 4.092564 4.892239 5.916712 13 O 6.334892 6.843112 5.015249 6.251616 7.339415 14 C 3.802734 5.352008 4.611893 2.794217 4.688530 15 H 4.094351 5.923149 5.541095 2.517906 4.794633 16 H 4.584310 5.988262 4.930259 3.636015 5.511970 17 C 4.268243 4.664942 2.765174 4.622146 5.352463 18 H 4.899433 5.486059 3.612893 4.927075 5.978327 19 H 4.860839 4.777139 2.486802 5.550490 5.928296 11 12 13 14 15 11 O 0.000000 12 S 1.656417 0.000000 13 O 2.756715 1.451803 0.000000 14 C 1.464426 2.751511 3.825208 0.000000 15 H 2.012198 3.588798 4.636563 1.105026 0.000000 16 H 2.099847 3.061915 3.792996 1.102812 1.804814 17 C 2.667272 1.959865 2.695931 2.727368 3.825370 18 H 2.913722 2.514351 2.894339 2.702303 3.774572 19 H 3.633456 2.532825 2.909860 3.821898 4.917398 16 17 18 19 16 H 0.000000 17 C 2.708432 0.000000 18 H 2.238830 1.099896 0.000000 19 H 3.755797 1.095758 1.755321 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1728637 0.7235764 0.6056616 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4270622546 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.chk" B after Tr= 0.000014 -0.000009 -0.000134 Rot= 1.000000 -0.000053 -0.000039 -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) = -0.640357954467E-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=8.41D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.49D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.34D-06 Max=8.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.84D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.14D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.42D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.33D-08 Max=2.89D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.59D-09 Max=6.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000843906 0.000581179 0.002525805 2 6 0.001034638 -0.000456415 0.001074563 3 6 0.003738689 -0.001225837 -0.008413517 4 6 0.003731857 -0.001057493 -0.007133448 5 6 0.001879760 0.000066956 0.001762278 6 6 0.000068322 -0.000295245 0.002926139 7 1 -0.000084528 0.000012162 0.000320776 8 1 -0.000113945 -0.000057007 0.000229857 9 1 0.000074461 0.000004302 0.000328055 10 1 0.000005939 0.000113108 0.000332731 11 8 -0.000339335 0.009172792 0.006195651 12 16 -0.020511934 -0.016387277 0.017155566 13 8 -0.002605131 0.007447240 0.003963737 14 6 0.005232045 -0.000002136 -0.006012575 15 1 0.000042777 0.000076927 -0.000306120 16 1 -0.000443377 0.000304245 -0.000064127 17 6 0.008665363 0.002324334 -0.013341694 18 1 -0.000157118 -0.000643176 -0.000345570 19 1 0.000625421 0.000021339 -0.001198107 ------------------------------------------------------------------- Cartesian Forces: Max 0.020511934 RMS 0.005439893 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 = 0.000003009 at pt 33 Maximum DWI gradient std dev = 0.004163703 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 = 0.26804 NET REACTION COORDINATE UP TO THIS POINT = 4.03567 # 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 -2.783276 -1.116288 -0.420581 2 6 0 -1.593393 -1.543683 0.169925 3 6 0 -0.635901 -0.601824 0.585073 4 6 0 -0.920859 0.774166 0.455658 5 6 0 -2.139223 1.196591 -0.094619 6 6 0 -3.059336 0.251687 -0.553388 7 1 0 -3.498663 -1.850260 -0.790200 8 1 0 -1.387573 -2.607261 0.272220 9 1 0 -2.348263 2.259745 -0.204456 10 1 0 -3.985057 0.575443 -1.025295 11 8 0 1.239302 1.312313 -0.357699 12 16 0 1.843728 -0.235226 -0.494951 13 8 0 3.198081 -0.608576 -0.122655 14 6 0 0.253802 1.690787 0.640055 15 1 0 0.048389 2.746427 0.381654 16 1 0 0.709682 1.640891 1.643698 17 6 0 0.757573 -0.974848 0.914782 18 1 0 1.112685 -0.564574 1.873616 19 1 0 0.938594 -2.056160 0.969328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395416 0.000000 3 C 2.426362 1.405787 0.000000 4 C 2.794674 2.430302 1.411134 0.000000 5 C 2.422904 2.806601 2.440543 1.402019 0.000000 6 C 1.401856 2.428069 2.810268 2.421619 1.396395 7 H 1.089546 2.155430 3.412531 3.883921 3.408109 8 H 2.156609 1.088129 2.164409 3.418409 3.894719 9 H 3.410798 3.895645 3.426969 2.163371 1.089063 10 H 2.161460 3.411642 3.898216 3.409108 2.158492 11 O 4.699276 4.057002 2.840621 2.370116 3.390728 12 S 4.710729 3.737368 2.729361 3.092810 4.251384 13 O 6.010255 4.890630 3.898763 4.383161 5.634379 14 C 4.269480 3.754324 2.459809 1.501341 2.551577 15 H 4.856178 4.598403 3.423509 2.198802 2.722953 16 H 4.905511 4.197341 2.821533 2.195749 3.366809 17 C 3.786927 2.530895 1.479738 2.467181 3.758386 18 H 4.554804 3.344260 2.172391 2.817469 4.189338 19 H 4.082587 2.704189 2.177563 3.425225 4.602752 6 7 8 9 10 6 C 0.000000 7 H 2.160386 0.000000 8 H 3.413210 2.481630 0.000000 9 H 2.158628 4.307976 4.983763 0.000000 10 H 1.088336 2.485132 4.308140 2.487920 0.000000 11 O 4.431874 5.712901 4.760287 3.713722 5.318138 12 S 4.927528 5.588975 4.081226 4.886927 5.908738 13 O 6.330944 6.843521 5.017857 6.244669 7.335812 14 C 3.804234 5.354029 4.615477 2.794218 4.688849 15 H 4.093407 5.923204 5.544000 2.514821 4.791802 16 H 4.578489 5.985161 4.932162 3.626248 5.504478 17 C 4.269508 4.667853 2.771157 4.621850 5.353489 18 H 4.895139 5.478451 3.603932 4.926796 5.974136 19 H 4.860891 4.777821 2.490125 5.550516 5.928422 11 12 13 14 15 11 O 0.000000 12 S 1.667047 0.000000 13 O 2.753521 1.453364 0.000000 14 C 1.452572 2.743288 3.812818 0.000000 15 H 2.005392 3.589141 4.629356 1.106047 0.000000 16 H 2.096199 3.062629 3.791074 1.103456 1.803406 17 C 2.661273 1.927205 2.677034 2.726696 3.825578 18 H 2.918476 2.500600 2.887198 2.710352 3.784363 19 H 3.632910 2.505829 2.897104 3.823215 4.919620 16 17 18 19 16 H 0.000000 17 C 2.715824 0.000000 18 H 2.253742 1.101722 0.000000 19 H 3.765018 1.097716 1.752961 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1809421 0.7263680 0.6064479 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6571505322 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.chk" B after Tr= -0.000043 -0.000033 -0.000059 Rot= 1.000000 -0.000065 -0.000055 -0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.662622130197E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.46D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.14D-03 Max=7.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=3.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=5.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.13D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.78D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.96D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.36D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.15D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.18D-09 Max=6.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000666805 0.000303335 0.002707001 2 6 0.000943740 -0.000577492 0.000367988 3 6 0.003414675 -0.000964505 -0.007650345 4 6 0.003406794 -0.000784233 -0.006157589 5 6 0.001450337 0.000017402 0.001124604 6 6 -0.000018159 -0.000092840 0.002885461 7 1 -0.000140165 0.000021171 0.000404946 8 1 -0.000086104 -0.000055248 0.000210617 9 1 0.000036462 0.000003264 0.000314938 10 1 -0.000051865 0.000069121 0.000389414 11 8 0.003374569 0.006719180 0.003580137 12 16 -0.016480878 -0.013372019 0.011789321 13 8 -0.002637534 0.007575263 0.004034482 14 6 0.002212356 0.001302272 -0.003296908 15 1 -0.000059108 0.000117556 -0.000192555 16 1 -0.000328510 0.000251162 -0.000039967 17 6 0.005373157 0.000185925 -0.009298219 18 1 -0.000112282 -0.000597911 -0.000285732 19 1 0.000369319 -0.000121405 -0.000887597 ------------------------------------------------------------------- Cartesian Forces: Max 0.016480878 RMS 0.004222974 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 = 0.000001742 at pt 33 Maximum DWI gradient std dev = 0.003465703 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 = 0.26815 NET REACTION COORDINATE UP TO THIS POINT = 4.30382 # 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 -2.784536 -1.115901 -0.415575 2 6 0 -1.591785 -1.544801 0.169994 3 6 0 -0.630273 -0.603370 0.572045 4 6 0 -0.914982 0.772935 0.445186 5 6 0 -2.136848 1.196607 -0.093065 6 6 0 -3.059534 0.251546 -0.548138 7 1 0 -3.502320 -1.849804 -0.780666 8 1 0 -1.389092 -2.608551 0.276207 9 1 0 -2.347781 2.259873 -0.198124 10 1 0 -3.986822 0.576574 -1.016250 11 8 0 1.245256 1.320340 -0.353478 12 16 0 1.833728 -0.243371 -0.488588 13 8 0 3.194622 -0.598141 -0.117056 14 6 0 0.256718 1.693508 0.635069 15 1 0 0.046989 2.749061 0.377669 16 1 0 0.703514 1.646028 1.643312 17 6 0 0.764871 -0.976206 0.900989 18 1 0 1.110446 -0.576781 1.869520 19 1 0 0.943838 -2.059731 0.953166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396245 0.000000 3 C 2.424650 1.404437 0.000000 4 C 2.793535 2.430163 1.411158 0.000000 5 C 2.423057 2.807421 2.439683 1.400774 0.000000 6 C 1.401110 2.428346 2.808380 2.420257 1.396990 7 H 1.089550 2.155673 3.410583 3.882755 3.408508 8 H 2.157274 1.088085 2.164273 3.418739 3.895475 9 H 3.410848 3.896484 3.426536 2.162809 1.089066 10 H 2.161197 3.412273 3.896327 3.407426 2.158498 11 O 4.709389 4.065939 2.841630 2.367308 3.394371 12 S 4.700532 3.723116 2.706630 3.075748 4.242104 13 O 6.008952 4.887561 3.886478 4.368617 5.625501 14 C 4.271516 3.757645 2.463000 1.502129 2.550734 15 H 4.856408 4.600648 3.425676 2.198869 2.720450 16 H 4.902423 4.197672 2.826020 2.194841 3.359261 17 C 3.788290 2.532090 1.481094 2.467622 3.758887 18 H 4.547877 3.335791 2.171232 2.820074 4.188264 19 H 4.082283 2.703312 2.178088 3.425967 4.603147 6 7 8 9 10 6 C 0.000000 7 H 2.160046 0.000000 8 H 3.413221 2.481614 0.000000 9 H 2.159278 4.308336 4.984538 0.000000 10 H 1.088409 2.485468 4.308557 2.487827 0.000000 11 O 4.439756 5.724664 4.772051 3.717092 5.326077 12 S 4.918588 5.580264 4.070081 4.882173 5.901656 13 O 6.326315 6.845149 5.020640 6.236428 7.332232 14 C 3.804834 5.356279 4.620084 2.792560 4.688499 15 H 4.092088 5.923588 5.547669 2.511128 4.788981 16 H 4.572479 5.982102 4.934513 3.616364 5.496930 17 C 4.270061 4.669053 2.773889 4.622646 5.354018 18 H 4.890800 5.470071 3.593664 4.927584 5.969927 19 H 4.860340 4.776878 2.490389 5.551505 5.927909 11 12 13 14 15 11 O 0.000000 12 S 1.676229 0.000000 13 O 2.745266 1.454623 0.000000 14 C 1.446958 2.738807 3.801135 0.000000 15 H 2.002914 3.591307 4.621267 1.106541 0.000000 16 H 2.094452 3.064671 3.786926 1.103827 1.802653 17 C 2.660560 1.900112 2.661397 2.730624 3.829730 18 H 2.925571 2.488970 2.879363 2.721568 3.797076 19 H 3.636352 2.483893 2.889230 3.828854 4.925446 16 17 18 19 16 H 0.000000 17 C 2.725972 0.000000 18 H 2.271045 1.103184 0.000000 19 H 3.777130 1.099445 1.751172 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1871469 0.7290380 0.6071005 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8344232001 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.chk" B after Tr= -0.000125 -0.000078 0.000035 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) = -0.679919715561E-01 A.U. after 17 cycles NFock= 16 Conv=0.26D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.43D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.13D-03 Max=7.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=5.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.95D-06 Max=7.69D-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=6.43D-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 -0.000702435 0.000109452 0.002694459 2 6 0.000791884 -0.000597986 -0.000238676 3 6 0.002643773 -0.000761065 -0.006460761 4 6 0.002952001 -0.000535310 -0.005237636 5 6 0.001159508 -0.000015727 0.000603848 6 6 -0.000192703 -0.000044411 0.002799742 7 1 -0.000181227 0.000023347 0.000454117 8 1 -0.000052101 -0.000047915 0.000147868 9 1 0.000018270 -0.000002495 0.000259760 10 1 -0.000098985 0.000037044 0.000429322 11 8 0.004895711 0.004986760 0.002730183 12 16 -0.012353178 -0.010208147 0.006832942 13 8 -0.002425453 0.007469368 0.003983725 14 6 0.001187250 0.001511970 -0.002296952 15 1 -0.000058153 0.000108787 -0.000178041 16 1 -0.000258363 0.000214307 -0.000038482 17 6 0.002658556 -0.001480567 -0.005704791 18 1 -0.000123485 -0.000549055 -0.000181338 19 1 0.000139130 -0.000218356 -0.000599288 ------------------------------------------------------------------- Cartesian Forces: Max 0.012353178 RMS 0.003227381 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 = 0.000001005 at pt 33 Maximum DWI gradient std dev = 0.003491050 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 = 0.26820 NET REACTION COORDINATE UP TO THIS POINT = 4.57202 # 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 -2.786430 -1.115772 -0.409475 2 6 0 -1.590245 -1.546199 0.168879 3 6 0 -0.625126 -0.604966 0.558646 4 6 0 -0.908648 0.771852 0.433953 5 6 0 -2.134393 1.196558 -0.092183 6 6 0 -3.060264 0.251411 -0.541707 7 1 0 -3.507952 -1.849282 -0.767986 8 1 0 -1.390171 -2.610001 0.279087 9 1 0 -2.347374 2.259915 -0.192125 10 1 0 -3.990214 0.577390 -1.004019 11 8 0 1.254340 1.327817 -0.348942 12 16 0 1.824477 -0.251039 -0.484304 13 8 0 3.190812 -0.585314 -0.110203 14 6 0 0.259160 1.696697 0.630126 15 1 0 0.045943 2.751763 0.372337 16 1 0 0.697229 1.651536 1.642613 17 6 0 0.768801 -0.980854 0.890703 18 1 0 1.107013 -0.590804 1.866728 19 1 0 0.945161 -2.066249 0.939704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396645 0.000000 3 C 2.422688 1.403315 0.000000 4 C 2.792949 2.430679 1.411226 0.000000 5 C 2.423365 2.808374 2.438637 1.399873 0.000000 6 C 1.400593 2.428433 2.806074 2.419137 1.397360 7 H 1.089569 2.155731 3.408660 3.882188 3.408888 8 H 2.157864 1.088049 2.164166 3.419471 3.896358 9 H 3.411052 3.897444 3.425979 2.162461 1.089071 10 H 2.160873 3.412501 3.894060 3.406116 2.158446 11 O 4.722564 4.076735 2.844601 2.366545 3.400980 12 S 4.691890 3.710043 2.685808 3.059326 4.233432 13 O 6.008193 4.884639 3.874162 4.352422 5.615443 14 C 4.273918 3.761572 2.466723 1.502530 2.549698 15 H 4.857097 4.603366 3.428216 2.198883 2.718143 16 H 4.899483 4.198802 2.831149 2.193978 3.351805 17 C 3.787920 2.530957 1.481414 2.468691 3.759750 18 H 4.540439 3.327262 2.170618 2.823572 4.187923 19 H 4.080254 2.700539 2.178614 3.427421 4.603733 6 7 8 9 10 6 C 0.000000 7 H 2.159754 0.000000 8 H 3.413297 2.481946 0.000000 9 H 2.159747 4.308602 4.985415 0.000000 10 H 1.088486 2.485361 4.308833 2.487767 0.000000 11 O 4.451024 5.740120 4.784796 3.723673 5.338315 12 S 4.910850 5.574017 4.059733 4.877971 5.896357 13 O 6.321571 6.848631 5.023576 6.226841 7.329251 14 C 3.805341 5.359087 4.625059 2.790579 4.688332 15 H 4.090936 5.924535 5.551543 2.507687 4.786733 16 H 4.566219 5.979152 4.937321 3.606382 5.489132 17 C 4.269896 4.668622 2.772968 4.624462 5.354094 18 H 4.886315 5.461079 3.582414 4.929326 5.965533 19 H 4.858967 4.774254 2.487139 5.553154 5.926619 11 12 13 14 15 11 O 0.000000 12 S 1.684091 0.000000 13 O 2.732579 1.455528 0.000000 14 C 1.443964 2.736028 3.788172 0.000000 15 H 2.002022 3.593583 4.610763 1.106834 0.000000 16 H 2.093194 3.068266 3.780717 1.104116 1.802297 17 C 2.665038 1.880884 2.650359 2.738049 3.837142 18 H 2.934622 2.481440 2.872370 2.735086 3.812063 19 H 3.643609 2.469005 2.887633 3.837473 4.933937 16 17 18 19 16 H 0.000000 17 C 2.738607 0.000000 18 H 2.290466 1.104152 0.000000 19 H 3.791764 1.100721 1.750002 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1918000 0.7313854 0.6075485 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9599102329 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.chk" B after Tr= -0.000212 -0.000132 0.000110 Rot= 1.000000 -0.000050 -0.000080 0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.693578867104E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-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=8.32D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.71D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.66D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.26D-07 Max=9.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.93D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.62D-09 Max=6.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000896752 -0.000012743 0.002518800 2 6 0.000514307 -0.000561890 -0.000662709 3 6 0.001756198 -0.000649846 -0.005059363 4 6 0.002456460 -0.000383307 -0.004415616 5 6 0.000964756 -0.000049560 0.000187492 6 6 -0.000417074 -0.000038520 0.002699126 7 1 -0.000204023 0.000025225 0.000454768 8 1 -0.000027095 -0.000042150 0.000060646 9 1 0.000021634 -0.000007907 0.000174729 10 1 -0.000128829 0.000023015 0.000448937 11 8 0.005299348 0.003593440 0.002499589 12 16 -0.008763766 -0.007422333 0.003300654 13 8 -0.002037483 0.007140814 0.003760901 14 6 0.000968294 0.001191708 -0.001983112 15 1 -0.000017959 0.000075038 -0.000199312 16 1 -0.000212221 0.000177602 -0.000048269 17 6 0.000877394 -0.002326593 -0.003248621 18 1 -0.000140227 -0.000481769 -0.000098604 19 1 -0.000012962 -0.000250224 -0.000390033 ------------------------------------------------------------------- Cartesian Forces: Max 0.008763766 RMS 0.002495020 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 = 0.000000442 at pt 33 Maximum DWI gradient std dev = 0.003272139 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 = 0.26823 NET REACTION COORDINATE UP TO THIS POINT = 4.84025 # 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 -2.789403 -1.115848 -0.402626 2 6 0 -1.589258 -1.547773 0.166634 3 6 0 -0.621172 -0.606732 0.546087 4 6 0 -0.902276 0.770790 0.422389 5 6 0 -2.131862 1.196401 -0.092146 6 6 0 -3.061820 0.251292 -0.534132 7 1 0 -3.515529 -1.848668 -0.753208 8 1 0 -1.390946 -2.611585 0.279706 9 1 0 -2.346496 2.259823 -0.187823 10 1 0 -3.995292 0.578222 -0.988805 11 8 0 1.265698 1.334278 -0.343776 12 16 0 1.816557 -0.257811 -0.481957 13 8 0 3.187123 -0.570507 -0.102422 14 6 0 0.261831 1.699444 0.624679 15 1 0 0.046016 2.753813 0.365117 16 1 0 0.690863 1.656976 1.641456 17 6 0 0.769823 -0.987814 0.883384 18 1 0 1.102473 -0.605596 1.865010 19 1 0 0.943213 -2.074649 0.928733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396770 0.000000 3 C 2.420843 1.402403 0.000000 4 C 2.793081 2.431684 1.411342 0.000000 5 C 2.423892 2.809248 2.437378 1.399204 0.000000 6 C 1.400206 2.428199 2.803541 2.418355 1.397643 7 H 1.089583 2.155729 3.407033 3.882354 3.409396 8 H 2.158353 1.088030 2.164012 3.420470 3.897176 9 H 3.411372 3.898312 3.425274 2.162255 1.089077 10 H 2.160473 3.412315 3.891618 3.405187 2.158360 11 O 4.738188 4.088705 2.849500 2.367412 3.409654 12 S 4.685871 3.699222 2.668546 3.044325 4.225718 13 O 6.008858 4.882750 3.863287 4.335630 5.604789 14 C 4.276827 3.765734 2.470692 1.502819 2.548854 15 H 4.858323 4.606209 3.430911 2.198845 2.716205 16 H 4.896843 4.200531 2.836483 2.193066 3.344439 17 C 3.786595 2.528348 1.481168 2.470045 3.760615 18 H 4.533126 3.319276 2.170371 2.827475 4.187908 19 H 4.077284 2.696628 2.179106 3.429102 4.604134 6 7 8 9 10 6 C 0.000000 7 H 2.159554 0.000000 8 H 3.413242 2.482500 0.000000 9 H 2.160050 4.308827 4.986208 0.000000 10 H 1.088567 2.485049 4.308898 2.487546 0.000000 11 O 4.465032 5.758377 4.797532 3.732145 5.354036 12 S 4.905148 5.570955 4.050735 4.874014 5.893508 13 O 6.317517 6.854397 5.027000 6.216027 7.327505 14 C 3.806133 5.362473 4.629865 2.788827 4.688664 15 H 4.090221 5.926051 5.555146 2.504772 4.785234 16 H 4.559798 5.976427 4.940536 3.596559 5.481061 17 C 4.269219 4.667305 2.769473 4.626670 5.353866 18 H 4.881750 5.452177 3.571319 4.931545 5.960947 19 H 4.856982 4.770783 2.481498 5.554866 5.924821 11 12 13 14 15 11 O 0.000000 12 S 1.690351 0.000000 13 O 2.716307 1.456117 0.000000 14 C 1.441874 2.733617 3.773418 0.000000 15 H 2.001308 3.594750 4.597418 1.107088 0.000000 16 H 2.091821 3.072861 3.772811 1.104403 1.802199 17 C 2.672812 1.868879 2.643728 2.747060 3.846073 18 H 2.944229 2.477725 2.866668 2.749238 3.827716 19 H 3.652952 2.460422 2.891515 3.847143 4.943347 16 17 18 19 16 H 0.000000 17 C 2.752421 0.000000 18 H 2.310547 1.104689 0.000000 19 H 3.807451 1.101513 1.749313 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1958306 0.7332091 0.6077260 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0412209552 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.chk" B after Tr= -0.000278 -0.000172 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) = -0.704700247492E-01 A.U. after 16 cycles NFock= 15 Conv=0.89D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.75D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.10D-03 Max=8.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.76D-05 Max=5.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.65D-06 Max=6.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.54D-07 Max=4.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.22D-07 Max=9.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.85D-08 Max=2.57D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=5.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001133305 -0.000057770 0.002267829 2 6 0.000161989 -0.000501673 -0.000869024 3 6 0.001018230 -0.000613292 -0.003789894 4 6 0.001971355 -0.000343044 -0.003685091 5 6 0.000811084 -0.000091228 -0.000131711 6 6 -0.000645848 -0.000007548 0.002575266 7 1 -0.000211108 0.000029510 0.000418581 8 1 -0.000020359 -0.000040042 -0.000018170 9 1 0.000037336 -0.000009640 0.000084558 10 1 -0.000142480 0.000023426 0.000448035 11 8 0.005155948 0.002452610 0.002322912 12 16 -0.005954321 -0.005314393 0.001364959 13 8 -0.001555257 0.006616198 0.003409998 14 6 0.000908289 0.000749324 -0.001823181 15 1 0.000017966 0.000036874 -0.000212477 16 1 -0.000178181 0.000137792 -0.000059118 17 6 -0.000022506 -0.002433285 -0.001974842 18 1 -0.000137646 -0.000400417 -0.000059462 19 1 -0.000081187 -0.000233401 -0.000269167 ------------------------------------------------------------------- Cartesian Forces: Max 0.006616198 RMS 0.001988277 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 = 0.000000158 at pt 33 Maximum DWI gradient std dev = 0.003176759 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 = 0.26854 NET REACTION COORDINATE UP TO THIS POINT = 5.10878 # 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 -2.793711 -1.115971 -0.395281 2 6 0 -1.589247 -1.549435 0.163585 3 6 0 -0.618579 -0.608801 0.534821 4 6 0 -0.896232 0.769534 0.410864 5 6 0 -2.129324 1.196094 -0.093008 6 6 0 -3.064416 0.251315 -0.525547 7 1 0 -3.524840 -1.847825 -0.737386 8 1 0 -1.391930 -2.613307 0.277813 9 1 0 -2.344721 2.259613 -0.186033 10 1 0 -4.001938 0.579443 -0.971124 11 8 0 1.278482 1.339442 -0.338132 12 16 0 1.810238 -0.263633 -0.480868 13 8 0 3.184013 -0.554319 -0.094068 14 6 0 0.264768 1.701292 0.618688 15 1 0 0.047180 2.754855 0.356283 16 1 0 0.684458 1.661888 1.639806 17 6 0 0.769007 -0.995748 0.877592 18 1 0 1.097361 -0.620133 1.863534 19 1 0 0.939414 -2.083663 0.919142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396766 0.000000 3 C 2.419403 1.401714 0.000000 4 C 2.793820 2.432906 1.411476 0.000000 5 C 2.424547 2.809885 2.436014 1.398698 0.000000 6 C 1.399901 2.427700 2.801124 2.417941 1.397889 7 H 1.089585 2.155761 3.405884 3.883121 3.410005 8 H 2.158717 1.088029 2.163832 3.421554 3.897794 9 H 3.411736 3.898951 3.424470 2.162115 1.089092 10 H 2.160055 3.411856 3.889333 3.404619 2.158247 11 O 4.755531 4.101365 2.855965 2.369636 3.419616 12 S 4.682964 3.691219 2.655168 3.031106 4.219169 13 O 6.011603 4.882689 3.854631 4.319254 5.594238 14 C 4.280117 3.769842 2.474645 1.503092 2.548217 15 H 4.859919 4.608898 3.433554 2.198751 2.714548 16 H 4.894461 4.202566 2.841642 2.192071 3.337211 17 C 3.785184 2.525417 1.480748 2.471250 3.761191 18 H 4.526427 3.312294 2.170267 2.831226 4.187868 19 H 4.074354 2.692655 2.179510 3.430550 4.604173 6 7 8 9 10 6 C 0.000000 7 H 2.159457 0.000000 8 H 3.413013 2.483123 0.000000 9 H 2.160206 4.309027 4.986814 0.000000 10 H 1.088648 2.484731 4.308786 2.487108 0.000000 11 O 4.481061 5.778406 4.809855 3.741316 5.372254 12 S 4.901981 5.571223 4.043568 4.870049 5.893430 13 O 6.314910 6.862633 5.031598 6.204319 7.327519 14 C 3.807252 5.366218 4.634286 2.787244 4.689437 15 H 4.089911 5.927909 5.558270 2.502112 4.784327 16 H 4.553299 5.973887 4.944058 3.587044 5.472746 17 C 4.268383 4.665973 2.765118 4.628603 5.353586 18 H 4.877245 5.443965 3.561435 4.933720 5.956267 19 H 4.854884 4.767522 2.475276 5.556167 5.923023 11 12 13 14 15 11 O 0.000000 12 S 1.694989 0.000000 13 O 2.697582 1.456493 0.000000 14 C 1.440158 2.731013 3.757366 0.000000 15 H 2.000428 3.594505 4.581831 1.107337 0.000000 16 H 2.090233 3.077706 3.763732 1.104706 1.802257 17 C 2.681541 1.861603 2.640311 2.755960 3.854844 18 H 2.952977 2.476188 2.861932 2.762584 3.842555 19 H 3.662424 2.455783 2.898916 3.856333 4.952186 16 17 18 19 16 H 0.000000 17 C 2.766072 0.000000 18 H 2.329843 1.104982 0.000000 19 H 3.822762 1.101963 1.748926 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2002775 0.7344024 0.6075910 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0897954593 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.chk" B after Tr= -0.000320 -0.000190 0.000112 Rot= 1.000000 -0.000023 -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) = -0.713979529693E-01 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.84D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.07D-03 Max=8.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.80D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.60D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.46D-06 Max=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.67D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.41D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.19D-07 Max=8.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.78D-08 Max=2.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.27D-09 Max=5.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001321183 -0.000035869 0.002023036 2 6 -0.000173130 -0.000431678 -0.000895792 3 6 0.000508627 -0.000610142 -0.002850205 4 6 0.001528008 -0.000365760 -0.003055110 5 6 0.000662377 -0.000127119 -0.000347154 6 6 -0.000833150 0.000056082 0.002410175 7 1 -0.000208533 0.000034997 0.000370079 8 1 -0.000029416 -0.000037988 -0.000067471 9 1 0.000052585 -0.000008856 0.000011371 10 1 -0.000143670 0.000030380 0.000429202 11 8 0.004678922 0.001584970 0.002082933 12 16 -0.003783850 -0.003821559 0.000513239 13 8 -0.001050009 0.005941745 0.003015644 14 6 0.000814905 0.000365382 -0.001664552 15 1 0.000036169 0.000005347 -0.000207396 16 1 -0.000152143 0.000099922 -0.000066705 17 6 -0.000367767 -0.002161127 -0.001443088 18 1 -0.000123025 -0.000321677 -0.000050027 19 1 -0.000095715 -0.000197052 -0.000208177 ------------------------------------------------------------------- Cartesian Forces: Max 0.005941745 RMS 0.001617201 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 = 0.000000083 at pt 27 Maximum DWI gradient std dev = 0.003643649 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 = 0.26880 NET REACTION COORDINATE UP TO THIS POINT = 5.37758 # 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 -2.799435 -1.115950 -0.387469 2 6 0 -1.590444 -1.551116 0.160117 3 6 0 -0.617160 -0.611258 0.524562 4 6 0 -0.890743 0.767921 0.399512 5 6 0 -2.126905 1.195649 -0.094682 6 6 0 -3.068137 0.251629 -0.516119 7 1 0 -3.535748 -1.846597 -0.720905 8 1 0 -1.393724 -2.615153 0.273968 9 1 0 -2.341985 2.259344 -0.186777 10 1 0 -4.009964 0.581306 -0.951534 11 8 0 1.291869 1.343314 -0.332264 12 16 0 1.805686 -0.268609 -0.480399 13 8 0 3.181853 -0.537322 -0.085326 14 6 0 0.267739 1.702137 0.612271 15 1 0 0.049014 2.754845 0.346380 16 1 0 0.677944 1.666013 1.637697 17 6 0 0.767249 -1.003811 0.872103 18 1 0 1.091984 -0.633987 1.861649 19 1 0 0.934899 -2.092554 0.909843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396739 0.000000 3 C 2.418437 1.401227 0.000000 4 C 2.794891 2.434097 1.411602 0.000000 5 C 2.425183 2.810236 2.434688 1.398311 0.000000 6 C 1.399651 2.427088 2.799085 2.417846 1.398106 7 H 1.089579 2.155856 3.405203 3.884211 3.410609 8 H 2.158965 1.088042 2.163664 3.422563 3.898161 9 H 3.412059 3.899327 3.423649 2.161984 1.089122 10 H 2.159682 3.411314 3.887440 3.404363 2.158130 11 O 4.773866 4.114353 2.863371 2.372840 3.430199 12 S 4.683350 3.686297 2.645286 3.019830 4.214036 13 O 6.016802 4.884961 3.848367 4.304041 5.584459 14 C 4.283533 3.773718 2.478414 1.503365 2.547672 15 H 4.861610 4.611270 3.436013 2.198598 2.712978 16 H 4.892115 4.204611 2.846459 2.190993 3.330099 17 C 3.784222 2.522932 1.480362 2.472107 3.761439 18 H 4.520394 3.306321 2.170136 2.834501 4.187605 19 H 4.072104 2.689350 2.179809 3.431578 4.603910 6 7 8 9 10 6 C 0.000000 7 H 2.159432 0.000000 8 H 3.412672 2.483690 0.000000 9 H 2.160251 4.309189 4.987203 0.000000 10 H 1.088720 2.484508 4.308586 2.486528 0.000000 11 O 4.498359 5.799350 4.821762 3.750356 5.391993 12 S 4.901640 5.574838 4.038758 4.866203 5.896279 13 O 6.314301 6.873451 5.038093 6.192287 7.329657 14 C 3.808583 5.370046 4.638308 2.785608 4.690468 15 H 4.089820 5.929830 5.560900 2.499330 4.783738 16 H 4.546705 5.971318 4.947721 3.577809 5.464173 17 C 4.267725 4.665164 2.761158 4.629982 5.353505 18 H 4.872853 5.436535 3.553096 4.935539 5.951538 19 H 4.853129 4.765137 2.469805 5.556937 5.921649 11 12 13 14 15 11 O 0.000000 12 S 1.698307 0.000000 13 O 2.677650 1.456751 0.000000 14 C 1.438661 2.728195 3.740840 0.000000 15 H 1.999416 3.593150 4.565020 1.107579 0.000000 16 H 2.088489 3.082352 3.754071 1.105021 1.802389 17 C 2.689744 1.856916 2.639052 2.763906 3.862607 18 H 2.960225 2.475492 2.857903 2.774491 3.855905 19 H 3.670892 2.453124 2.908249 3.864367 4.959794 16 17 18 19 16 H 0.000000 17 C 2.778861 0.000000 18 H 2.347676 1.105180 0.000000 19 H 3.837007 1.102221 1.748722 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2057837 0.7349285 0.6071118 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1132855769 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.chk" B after Tr= -0.000354 -0.000194 0.000073 Rot= 1.000000 -0.000017 -0.000090 0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721794028154E-01 A.U. after 16 cycles NFock= 15 Conv=0.76D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=8.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.97D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.65D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.39D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.20D-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=4.27D-07 Max=3.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.15D-07 Max=8.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.71D-08 Max=2.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.14D-09 Max=5.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001428739 0.000022942 0.001821543 2 6 -0.000437935 -0.000357487 -0.000813091 3 6 0.000194735 -0.000607135 -0.002235548 4 6 0.001142422 -0.000399655 -0.002537174 5 6 0.000505075 -0.000143508 -0.000460536 6 6 -0.000951169 0.000133384 0.002201947 7 1 -0.000200560 0.000040665 0.000326709 8 1 -0.000045950 -0.000033776 -0.000086141 9 1 0.000059601 -0.000007868 -0.000034878 10 1 -0.000135687 0.000037869 0.000396666 11 8 0.003998152 0.000965859 0.001790266 12 16 -0.002059034 -0.002743852 0.000212562 13 8 -0.000574187 0.005169596 0.002642810 14 6 0.000668571 0.000088011 -0.001484709 15 1 0.000039332 -0.000016262 -0.000188995 16 1 -0.000132442 0.000067673 -0.000069984 17 6 -0.000447158 -0.001799416 -0.001250544 18 1 -0.000107708 -0.000257225 -0.000052519 19 1 -0.000087320 -0.000159816 -0.000178386 ------------------------------------------------------------------- Cartesian Forces: Max 0.005169596 RMS 0.001325151 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 = 0.000000062 at pt 26 Maximum DWI gradient std dev = 0.004421056 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 = 0.26889 NET REACTION COORDINATE UP TO THIS POINT = 5.64647 # 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 -2.806555 -1.115623 -0.379071 2 6 0 -1.592926 -1.552756 0.156552 3 6 0 -0.616631 -0.614112 0.514759 4 6 0 -0.885948 0.765888 0.388302 5 6 0 -2.124778 1.195124 -0.096978 6 6 0 -3.072962 0.252347 -0.506037 7 1 0 -3.548214 -1.844864 -0.703597 8 1 0 -1.396792 -2.617065 0.269027 9 1 0 -2.338551 2.259087 -0.189519 10 1 0 -4.019141 0.583914 -0.930593 11 8 0 1.305088 1.346021 -0.326447 12 16 0 1.803097 -0.272799 -0.480139 13 8 0 3.180919 -0.520076 -0.076211 14 6 0 0.270454 1.702051 0.605574 15 1 0 0.051047 2.753901 0.335927 16 1 0 0.671195 1.669229 1.635184 17 6 0 0.765082 -1.011691 0.866166 18 1 0 1.086365 -0.647247 1.859026 19 1 0 0.930264 -2.101097 0.900016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396737 0.000000 3 C 2.417894 1.400898 0.000000 4 C 2.796012 2.435084 1.411709 0.000000 5 C 2.425686 2.810336 2.433529 1.398013 0.000000 6 C 1.399441 2.426505 2.797559 2.417975 1.398289 7 H 1.089572 2.156000 3.404896 3.885349 3.411112 8 H 2.159118 1.088060 2.163529 3.423384 3.898296 9 H 3.412276 3.899470 3.422906 2.161846 1.089165 10 H 2.159390 3.410830 3.886049 3.404335 2.158032 11 O 4.792502 4.127309 2.871020 2.376564 3.440844 12 S 4.687159 3.684649 2.638447 3.010651 4.210678 13 O 6.024637 4.889806 3.844409 4.290557 5.576089 14 C 4.286818 3.777244 2.481891 1.503620 2.547094 15 H 4.863160 4.613254 3.438210 2.198385 2.711347 16 H 4.889517 4.206397 2.850876 2.189847 3.323045 17 C 3.783915 2.521211 1.480097 2.472658 3.761511 18 H 4.514785 3.301055 2.169873 2.837252 4.187090 19 H 4.070755 2.686988 2.180008 3.432212 4.603515 6 7 8 9 10 6 C 0.000000 7 H 2.159442 0.000000 8 H 3.412301 2.484131 0.000000 9 H 2.160220 4.309290 4.987388 0.000000 10 H 1.088778 2.484404 4.308372 2.485916 0.000000 11 O 4.516160 5.820526 4.833301 3.758795 5.412320 12 S 4.904325 5.581921 4.036846 4.862936 5.902145 13 O 6.316045 6.886937 5.046979 6.180707 7.334141 14 C 3.809955 5.373710 4.641955 2.783768 4.691552 15 H 4.089756 5.931604 5.563092 2.496219 4.783235 16 H 4.539945 5.968430 4.951290 3.568759 5.455307 17 C 4.267472 4.665067 2.758170 4.630874 5.353791 18 H 4.868552 5.429608 3.546033 4.936939 5.946758 19 H 4.851959 4.763822 2.465677 5.557287 5.920897 11 12 13 14 15 11 O 0.000000 12 S 1.700651 0.000000 13 O 2.657759 1.456949 0.000000 14 C 1.437320 2.725399 3.724713 0.000000 15 H 1.998370 3.591177 4.548064 1.107807 0.000000 16 H 2.086691 3.086627 3.744415 1.105336 1.802545 17 C 2.696801 1.853638 2.639323 2.770733 3.869196 18 H 2.966016 2.474997 2.854552 2.784970 3.867754 19 H 3.677951 2.451395 2.918577 3.871173 4.966108 16 17 18 19 16 H 0.000000 17 C 2.790615 0.000000 18 H 2.364007 1.105357 0.000000 19 H 3.850058 1.102378 1.748642 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2125810 0.7347785 0.6062602 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1142591953 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.chk" B after Tr= -0.000393 -0.000192 0.000039 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) = -0.728386545642E-01 A.U. after 16 cycles NFock= 15 Conv=0.60D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=8.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.70D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.35D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.83D-06 Max=6.44D-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=8.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.64D-08 Max=2.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001459176 0.000088440 0.001664588 2 6 -0.000618916 -0.000282824 -0.000681332 3 6 0.000017393 -0.000587822 -0.001852683 4 6 0.000818713 -0.000416711 -0.002121706 5 6 0.000343019 -0.000139845 -0.000488091 6 6 -0.000998492 0.000203565 0.001966068 7 1 -0.000188613 0.000045874 0.000293685 8 1 -0.000062329 -0.000027979 -0.000083757 9 1 0.000057235 -0.000007427 -0.000055758 10 1 -0.000121908 0.000043037 0.000355465 11 8 0.003233251 0.000541463 0.001466642 12 16 -0.000678967 -0.001922074 0.000149751 13 8 -0.000164063 0.004351917 0.002329607 14 6 0.000495011 -0.000089817 -0.001294470 15 1 0.000033976 -0.000028591 -0.000164090 16 1 -0.000116940 0.000041771 -0.000069600 17 6 -0.000420747 -0.001474132 -0.001191353 18 1 -0.000095466 -0.000210338 -0.000058088 19 1 -0.000072981 -0.000128506 -0.000164878 ------------------------------------------------------------------- Cartesian Forces: Max 0.004351917 RMS 0.001090996 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 = 0.005360927 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 = 0.26889 NET REACTION COORDINATE UP TO THIS POINT = 5.91536 # 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 -2.814969 -1.114900 -0.369951 2 6 0 -1.596652 -1.554291 0.153137 3 6 0 -0.616739 -0.617300 0.504925 4 6 0 -0.881946 0.763463 0.377192 5 6 0 -2.123141 1.194596 -0.099642 6 6 0 -3.078795 0.253520 -0.495503 7 1 0 -3.562165 -1.842581 -0.685130 8 1 0 -1.401355 -2.618965 0.263780 9 1 0 -2.334853 2.258905 -0.193487 10 1 0 -4.029204 0.587245 -0.908876 11 8 0 1.317445 1.347714 -0.320999 12 16 0 1.802663 -0.276176 -0.479859 13 8 0 3.181380 -0.503202 -0.066611 14 6 0 0.272659 1.701174 0.598736 15 1 0 0.052905 2.752211 0.325375 16 1 0 0.664152 1.671469 1.632314 17 6 0 0.762788 -1.019342 0.859320 18 1 0 1.080459 -0.660285 1.855502 19 1 0 0.925750 -2.109310 0.888966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396776 0.000000 3 C 2.417691 1.400691 0.000000 4 C 2.796972 2.435773 1.411793 0.000000 5 C 2.425998 2.810243 2.432635 1.397788 0.000000 6 C 1.399264 2.426038 2.796587 2.418219 1.398430 7 H 1.089568 2.156164 3.404861 3.886331 3.411456 8 H 2.159197 1.088077 2.163431 3.423955 3.898242 9 H 3.412362 3.899430 3.422316 2.161702 1.089212 10 H 2.159190 3.410477 3.885187 3.404447 2.157965 11 O 4.810792 4.139856 2.878281 2.380365 3.451098 12 S 4.694471 3.686408 2.634326 3.003749 4.209474 13 O 6.035097 4.897210 3.842575 4.279254 5.569699 14 C 4.289764 3.780335 2.484985 1.503826 2.546410 15 H 4.864436 4.614832 3.440097 2.198124 2.709609 16 H 4.886430 4.207698 2.854847 2.188657 3.316033 17 C 3.784255 2.520282 1.479976 2.473053 3.761610 18 H 4.509288 3.296091 2.169421 2.839629 4.186433 19 H 4.070222 2.685517 2.180104 3.432565 4.603138 6 7 8 9 10 6 C 0.000000 7 H 2.159454 0.000000 8 H 3.411962 2.484412 0.000000 9 H 2.160146 4.309314 4.987396 0.000000 10 H 1.088819 2.484399 4.308189 2.485368 0.000000 11 O 4.533722 5.841333 4.844417 3.766405 5.432363 12 S 4.910137 5.592596 4.038240 4.860831 5.911025 13 O 6.320314 6.903035 5.058366 6.170426 7.341049 14 C 3.811207 5.377023 4.645224 2.781689 4.692521 15 H 4.089602 5.933125 5.564908 2.492781 4.782685 16 H 4.532972 5.964968 4.954495 3.559867 5.446170 17 C 4.267725 4.665647 2.756261 4.631488 5.354514 18 H 4.864325 5.422785 3.539690 4.938054 5.941950 19 H 4.851402 4.763434 2.462929 5.557386 5.920744 11 12 13 14 15 11 O 0.000000 12 S 1.702261 0.000000 13 O 2.639102 1.457112 0.000000 14 C 1.436114 2.722901 3.709800 0.000000 15 H 1.997366 3.589037 4.531966 1.108015 0.000000 16 H 2.084955 3.090437 3.735234 1.105637 1.802697 17 C 2.702545 1.851225 2.640707 2.776569 3.874744 18 H 2.970754 2.474476 2.851852 2.794368 3.878439 19 H 3.683539 2.450110 2.929262 3.876925 4.971306 16 17 18 19 16 H 0.000000 17 C 2.801376 0.000000 18 H 2.379118 1.105539 0.000000 19 H 3.862031 1.102482 1.748656 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2206404 0.7339656 0.6050211 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0929012777 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.chk" B after Tr= -0.000437 -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) = -0.733962015110E-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=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=9.24D-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=6.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.47D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.84D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.08D-07 Max=7.55D-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 -0.001426535 0.000140614 0.001537052 2 6 -0.000721954 -0.000211917 -0.000540848 3 6 -0.000076220 -0.000548946 -0.001606706 4 6 0.000555568 -0.000409024 -0.001784678 5 6 0.000188753 -0.000124123 -0.000454100 6 6 -0.000990595 0.000252838 0.001726888 7 1 -0.000172923 0.000049940 0.000268715 8 1 -0.000073942 -0.000021784 -0.000071144 9 1 0.000048222 -0.000007191 -0.000058688 10 1 -0.000105983 0.000045123 0.000311035 11 8 0.002487334 0.000263181 0.001130855 12 16 0.000388502 -0.001270916 0.000169802 13 8 0.000156749 0.003542337 0.002096404 14 6 0.000326113 -0.000191619 -0.001110974 15 1 0.000025477 -0.000033728 -0.000137896 16 1 -0.000103118 0.000021741 -0.000066612 17 6 -0.000360510 -0.001213722 -0.001183651 18 1 -0.000085613 -0.000179188 -0.000064323 19 1 -0.000059327 -0.000103616 -0.000161132 ------------------------------------------------------------------- Cartesian Forces: Max 0.003542337 RMS 0.000909413 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 = 0.006371519 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 = 0.26884 NET REACTION COORDINATE UP TO THIS POINT = 6.18420 # 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 -2.824455 -1.113773 -0.360078 2 6 0 -1.601467 -1.555665 0.150039 3 6 0 -0.617292 -0.620695 0.494792 4 6 0 -0.878806 0.760752 0.366239 5 6 0 -2.122165 1.194126 -0.102385 6 6 0 -3.085469 0.255121 -0.484721 7 1 0 -3.577347 -1.839792 -0.665376 8 1 0 -1.407350 -2.620764 0.258785 9 1 0 -2.331351 2.258831 -0.197897 10 1 0 -4.039858 0.591164 -0.886954 11 8 0 1.328382 1.348566 -0.316290 12 16 0 1.804473 -0.278665 -0.479461 13 8 0 3.183242 -0.487364 -0.056326 14 6 0 0.274199 1.699668 0.591885 15 1 0 0.054357 2.749989 0.315114 16 1 0 0.656924 1.672701 1.629108 17 6 0 0.760524 -1.026775 0.851278 18 1 0 1.074305 -0.673526 1.850978 19 1 0 0.921438 -2.117251 0.876097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396849 0.000000 3 C 2.417747 1.400580 0.000000 4 C 2.797665 2.436138 1.411847 0.000000 5 C 2.426111 2.810016 2.432044 1.397627 0.000000 6 C 1.399119 2.425722 2.796139 2.418502 1.398522 7 H 1.089567 2.156324 3.405013 3.887053 3.411623 8 H 2.159213 1.088092 2.163370 3.424261 3.898050 9 H 3.412318 3.899252 3.421913 2.161567 1.089256 10 H 2.159077 3.410275 3.884814 3.404629 2.157929 11 O 4.828156 4.151631 2.884700 2.383915 3.460619 12 S 4.705171 3.691534 2.632698 2.999264 4.210675 13 O 6.047899 4.906862 3.842599 4.270432 5.565687 14 C 4.292242 3.782928 2.487623 1.503962 2.545613 15 H 4.865399 4.616022 3.441644 2.197834 2.707816 16 H 4.882756 4.208363 2.858315 2.187455 3.309145 17 C 3.785106 2.520012 1.479987 2.473443 3.761884 18 H 4.503656 3.291067 2.168763 2.841874 4.185830 19 H 4.070236 2.684696 2.180084 3.432746 4.602844 6 7 8 9 10 6 C 0.000000 7 H 2.159454 0.000000 8 H 3.411686 2.484528 0.000000 9 H 2.160050 4.309264 4.987263 0.000000 10 H 1.088841 2.484464 4.308051 2.484936 0.000000 11 O 4.550392 5.861200 4.854949 3.773094 5.451359 12 S 4.918992 5.606752 4.043049 4.860370 5.922740 13 O 6.327048 6.921385 5.071905 6.162172 7.350261 14 C 3.812239 5.379860 4.648086 2.779444 4.693275 15 H 4.089329 5.934369 5.566395 2.489180 4.782059 16 H 4.525849 5.960815 4.957102 3.551237 5.436916 17 C 4.268467 4.666729 2.755273 4.632026 5.355637 18 H 4.860205 5.415726 3.533473 4.939139 5.937203 19 H 4.851318 4.763633 2.461271 5.557355 5.921007 11 12 13 14 15 11 O 0.000000 12 S 1.703282 0.000000 13 O 2.622733 1.457259 0.000000 14 C 1.435046 2.720904 3.696730 0.000000 15 H 1.996446 3.587060 4.517559 1.108200 0.000000 16 H 2.083384 3.093664 3.726774 1.105909 1.802836 17 C 2.707014 1.849423 2.642777 2.781598 3.879445 18 H 2.974972 2.473865 2.849575 2.803129 3.888396 19 H 3.687720 2.449018 2.939677 3.881825 4.975597 16 17 18 19 16 H 0.000000 17 C 2.811214 0.000000 18 H 2.393369 1.105732 0.000000 19 H 3.873078 1.102564 1.748744 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2297545 0.7325417 0.6034101 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0497007112 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.chk" B after Tr= -0.000481 -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) = -0.738719104274E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.04D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=8.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.33D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.78D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.38D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.61D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.76D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.02D-07 Max=7.27D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.52D-08 Max=2.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.85D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001347146 0.000171018 0.001422109 2 6 -0.000760278 -0.000149370 -0.000415549 3 6 -0.000122992 -0.000495274 -0.001431179 4 6 0.000350793 -0.000380310 -0.001504515 5 6 0.000055832 -0.000104560 -0.000382869 6 6 -0.000946943 0.000276378 0.001507835 7 1 -0.000154265 0.000052234 0.000247527 8 1 -0.000079171 -0.000016005 -0.000056239 9 1 0.000036278 -0.000006738 -0.000051570 10 1 -0.000090999 0.000044452 0.000268464 11 8 0.001834658 0.000092686 0.000801488 12 16 0.001155861 -0.000756009 0.000197606 13 8 0.000375861 0.002795030 0.001948100 14 6 0.000185791 -0.000240945 -0.000948270 15 1 0.000017100 -0.000033953 -0.000113714 16 1 -0.000089156 0.000006910 -0.000061876 17 6 -0.000296312 -0.001012271 -0.001193529 18 1 -0.000076704 -0.000159708 -0.000070940 19 1 -0.000048210 -0.000083565 -0.000162879 ------------------------------------------------------------------- Cartesian Forces: Max 0.002795030 RMS 0.000776970 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 = 0.007322897 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 = 0.26879 NET REACTION COORDINATE UP TO THIS POINT = 6.45299 # 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 -2.834663 -1.112313 -0.349585 2 6 0 -1.607102 -1.556837 0.147336 3 6 0 -0.618151 -0.624134 0.484331 4 6 0 -0.876534 0.757907 0.355609 5 6 0 -2.121945 1.193747 -0.104915 6 6 0 -3.092754 0.257053 -0.473867 7 1 0 -3.593281 -1.836631 -0.644577 8 1 0 -1.414454 -2.622394 0.254324 9 1 0 -2.328419 2.258871 -0.202080 10 1 0 -4.050797 0.595461 -0.865303 11 8 0 1.337557 1.348774 -0.312686 12 16 0 1.808401 -0.280216 -0.478953 13 8 0 3.186296 -0.473140 -0.045126 14 6 0 0.275063 1.697712 0.585128 15 1 0 0.055318 2.747452 0.305448 16 1 0 0.649803 1.672955 1.625567 17 6 0 0.758377 -1.033978 0.841927 18 1 0 1.068071 -0.687268 1.845409 19 1 0 0.917358 -2.124937 0.861042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396939 0.000000 3 C 2.417987 1.400544 0.000000 4 C 2.798088 2.436216 1.411868 0.000000 5 C 2.426056 2.809699 2.431728 1.397529 0.000000 6 C 1.399007 2.425541 2.796121 2.418784 1.398568 7 H 1.089567 2.156459 3.405287 3.887507 3.411635 8 H 2.159177 1.088105 2.163340 3.424332 3.897760 9 H 3.412173 3.898976 3.421680 2.161453 1.089294 10 H 2.159036 3.410200 3.884840 3.404844 2.157918 11 O 4.844144 4.162356 2.890051 2.387036 3.469201 12 S 4.718810 3.699684 2.633316 2.997177 4.214273 13 O 6.062441 4.918141 3.844079 4.264113 5.564127 14 C 4.294221 3.785010 2.489772 1.504024 2.544757 15 H 4.866091 4.616876 3.442841 2.197533 2.706080 16 H 4.878570 4.208366 2.861249 2.186278 3.302543 17 C 3.786261 2.520184 1.480093 2.473923 3.762383 18 H 4.497777 3.285750 2.167917 2.844209 4.185473 19 H 4.070465 2.684216 2.179933 3.432827 4.602618 6 7 8 9 10 6 C 0.000000 7 H 2.159439 0.000000 8 H 3.411476 2.484499 0.000000 9 H 2.159943 4.309155 4.987022 0.000000 10 H 1.088847 2.484574 4.307953 2.484630 0.000000 11 O 4.565686 5.879635 4.864693 3.778874 5.468750 12 S 4.930518 5.623880 4.050961 4.861780 5.936858 13 O 6.335888 6.941262 5.086832 6.156346 7.361394 14 C 3.813026 5.382178 4.650507 2.777178 4.693802 15 H 4.088982 5.935371 5.567592 2.485658 4.781412 16 H 4.518753 5.956047 4.958980 3.543077 5.427805 17 C 4.269577 4.668069 2.754911 4.632614 5.357039 18 H 4.856259 5.408259 3.526924 4.940454 5.932635 19 H 4.851480 4.764018 2.460267 5.557253 5.921435 11 12 13 14 15 11 O 0.000000 12 S 1.703804 0.000000 13 O 2.609367 1.457402 0.000000 14 C 1.434127 2.719484 3.685797 0.000000 15 H 1.995627 3.585438 4.505346 1.108360 0.000000 16 H 2.082048 3.096164 3.718970 1.106145 1.802961 17 C 2.710367 1.848089 2.645032 2.785978 3.883467 18 H 2.979172 2.473144 2.847253 2.811636 3.898006 19 H 3.690646 2.447966 2.949178 3.886041 4.979153 16 17 18 19 16 H 0.000000 17 C 2.820172 0.000000 18 H 2.407059 1.105936 0.000000 19 H 3.883306 1.102647 1.748881 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2395868 0.7306146 0.6014876 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9872290349 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.chk" B after Tr= -0.000512 -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) = -0.742845789649E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.98D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.81D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.33D-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=8.92D-08 Max=6.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.43D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.77D-09 Max=5.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001238005 0.000180953 0.001309194 2 6 -0.000749772 -0.000098761 -0.000317390 3 6 -0.000144269 -0.000434914 -0.001289753 4 6 0.000200872 -0.000339268 -0.001269033 5 6 -0.000046603 -0.000085719 -0.000293947 6 6 -0.000883769 0.000277424 0.001323705 7 1 -0.000134472 0.000052364 0.000227005 8 1 -0.000078604 -0.000011134 -0.000043477 9 1 0.000024420 -0.000005896 -0.000040116 10 1 -0.000078538 0.000041838 0.000231417 11 8 0.001311974 -0.000003746 0.000496376 12 16 0.001649126 -0.000364921 0.000203486 13 8 0.000493784 0.002155221 0.001872447 14 6 0.000085184 -0.000256697 -0.000814297 15 1 0.000010360 -0.000031326 -0.000093236 16 1 -0.000074573 -0.000003444 -0.000056222 17 6 -0.000239347 -0.000857738 -0.001202301 18 1 -0.000068011 -0.000147448 -0.000077573 19 1 -0.000039758 -0.000066788 -0.000166286 ------------------------------------------------------------------- Cartesian Forces: Max 0.002155221 RMS 0.000685154 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 = 0.008100298 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 = 0.26881 NET REACTION COORDINATE UP TO THIS POINT = 6.72181 # 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 -2.845179 -1.110633 -0.338733 2 6 0 -1.613220 -1.557799 0.145002 3 6 0 -0.619209 -0.627471 0.473670 4 6 0 -0.875040 0.755080 0.345493 5 6 0 -2.122460 1.193470 -0.106978 6 6 0 -3.100388 0.259187 -0.463049 7 1 0 -3.609380 -1.833262 -0.623260 8 1 0 -1.422192 -2.623816 0.250411 9 1 0 -2.326266 2.259010 -0.205540 10 1 0 -4.061748 0.599911 -0.844194 11 8 0 1.344900 1.348529 -0.310458 12 16 0 1.814099 -0.280876 -0.478404 13 8 0 3.190156 -0.460831 -0.032817 14 6 0 0.275373 1.695478 0.578518 15 1 0 0.055832 2.744789 0.296542 16 1 0 0.643158 1.672339 1.621679 17 6 0 0.756390 -1.040925 0.831337 18 1 0 1.061983 -0.701615 1.838831 19 1 0 0.913516 -2.132345 0.843778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397025 0.000000 3 C 2.418343 1.400568 0.000000 4 C 2.798303 2.436087 1.411853 0.000000 5 C 2.425886 2.809324 2.431613 1.397487 0.000000 6 C 1.398926 2.425455 2.796400 2.419054 1.398576 7 H 1.089565 2.156562 3.405629 3.887752 3.411537 8 H 2.159098 1.088115 2.163335 3.424231 3.897406 9 H 3.411965 3.898634 3.421570 2.161365 1.089324 10 H 2.159049 3.410207 3.885139 3.405076 2.157925 11 O 4.858502 4.171890 2.894332 2.389684 3.476784 12 S 4.734646 3.710213 2.635823 2.997246 4.219970 13 O 6.077919 4.930252 3.846500 4.259974 5.564719 14 C 4.295748 3.786626 2.491458 1.504028 2.543918 15 H 4.866592 4.617463 3.443718 2.197239 2.704510 16 H 4.874079 4.207804 2.863673 2.185164 3.296394 17 C 3.787508 2.520568 1.480251 2.474519 3.763075 18 H 4.491658 3.280064 2.166926 2.846766 4.185474 19 H 4.070628 2.683800 2.179649 3.432848 4.602404 6 7 8 9 10 6 C 0.000000 7 H 2.159417 0.000000 8 H 3.411315 2.484364 0.000000 9 H 2.159830 4.309009 4.986705 0.000000 10 H 1.088842 2.484709 4.307880 2.484429 0.000000 11 O 4.579360 5.896315 4.873489 3.783840 5.484264 12 S 4.944096 5.643138 4.061295 4.864987 5.952744 13 O 6.346217 6.961744 5.102203 6.152908 7.373847 14 C 3.813602 5.384012 4.652492 2.775039 4.694145 15 H 4.088633 5.936191 5.568537 2.482430 4.780821 16 H 4.511898 5.950888 4.960141 3.535590 5.419112 17 C 4.270885 4.669432 2.754857 4.633298 5.358563 18 H 4.852538 5.400384 3.519810 4.942164 5.928340 19 H 4.851664 4.764267 2.459504 5.557090 5.921801 11 12 13 14 15 11 O 0.000000 12 S 1.703912 0.000000 13 O 2.599200 1.457555 0.000000 14 C 1.433367 2.718591 3.676868 0.000000 15 H 1.994915 3.584228 4.495382 1.108495 0.000000 16 H 2.080974 3.097822 3.711465 1.106339 1.803078 17 C 2.712846 1.847118 2.646978 2.789838 3.886955 18 H 2.983719 2.472303 2.844322 2.820142 3.907517 19 H 3.692538 2.446865 2.957274 3.889706 4.982120 16 17 18 19 16 H 0.000000 17 C 2.828297 0.000000 18 H 2.420377 1.106148 0.000000 19 H 3.892793 1.102742 1.749046 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2497600 0.7283372 0.5993517 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9104647530 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.chk" B after Tr= -0.000524 -0.000203 -0.000037 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) = -0.746500298667E-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=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.53D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.86D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.54D-09 Max=5.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001114947 0.000177119 0.001195367 2 6 -0.000706963 -0.000061168 -0.000249413 3 6 -0.000150603 -0.000375501 -0.001167073 4 6 0.000098655 -0.000294635 -0.001072039 5 6 -0.000116581 -0.000068926 -0.000200791 6 6 -0.000812165 0.000264106 0.001178023 7 1 -0.000115600 0.000050402 0.000206042 8 1 -0.000073996 -0.000007394 -0.000034546 9 1 0.000014386 -0.000004715 -0.000027562 10 1 -0.000068599 0.000038220 0.000201465 11 8 0.000919578 -0.000055792 0.000228384 12 16 0.001918445 -0.000087445 0.000186935 13 8 0.000525031 0.001646737 0.001844082 14 6 0.000023345 -0.000252779 -0.000710418 15 1 0.000005639 -0.000027515 -0.000076934 16 1 -0.000059917 -0.000010124 -0.000050634 17 6 -0.000192592 -0.000739277 -0.001199053 18 1 -0.000059568 -0.000138867 -0.000083388 19 1 -0.000033547 -0.000052446 -0.000168450 ------------------------------------------------------------------- Cartesian Forces: Max 0.001918445 RMS 0.000621355 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 = 0.008690313 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 = 0.26889 NET REACTION COORDINATE UP TO THIS POINT = 6.99070 # 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 -2.855632 -1.108837 -0.327811 2 6 0 -1.619500 -1.558571 0.142928 3 6 0 -0.620380 -0.630612 0.462977 4 6 0 -0.874167 0.752380 0.336025 5 6 0 -2.123598 1.193290 -0.108396 6 6 0 -3.108129 0.261415 -0.452295 7 1 0 -3.625131 -1.829825 -0.602014 8 1 0 -1.430104 -2.625033 0.246865 9 1 0 -2.324931 2.259231 -0.207957 10 1 0 -4.072508 0.604354 -0.823671 11 8 0 1.350557 1.347977 -0.309736 12 16 0 1.821099 -0.280784 -0.477890 13 8 0 3.194378 -0.450391 -0.019305 14 6 0 0.275320 1.693107 0.572051 15 1 0 0.056023 2.742134 0.288400 16 1 0 0.637316 1.671024 1.617426 17 6 0 0.754573 -1.047606 0.819711 18 1 0 1.056228 -0.716516 1.831357 19 1 0 0.909902 -2.139455 0.824581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397096 0.000000 3 C 2.418759 1.400635 0.000000 4 C 2.798394 2.435837 1.411804 0.000000 5 C 2.425657 2.808918 2.431615 1.397494 0.000000 6 C 1.398872 2.425419 2.796843 2.419314 1.398557 7 H 1.089559 2.156635 3.406001 3.887866 3.411376 8 H 2.158989 1.088124 2.163347 3.424023 3.897017 9 H 3.411729 3.898252 3.421526 2.161304 1.089347 10 H 2.159094 3.410250 3.885587 3.405318 2.157942 11 O 4.871169 4.180211 2.897670 2.391891 3.483420 12 S 4.751843 3.722348 2.639779 2.999057 4.227299 13 O 6.093550 4.942450 3.849345 4.257461 5.566911 14 C 4.296918 3.787862 2.492759 1.503993 2.543153 15 H 4.866973 4.617857 3.444331 2.196962 2.703166 16 H 4.869524 4.206858 2.865673 2.184142 3.290795 17 C 3.788685 2.520981 1.480419 2.475216 3.763890 18 H 4.485373 3.274046 2.165840 2.849579 4.185845 19 H 4.070556 2.683272 2.179249 3.432826 4.602147 6 7 8 9 10 6 C 0.000000 7 H 2.159396 0.000000 8 H 3.411184 2.484169 0.000000 9 H 2.159715 4.308849 4.986343 0.000000 10 H 1.088831 2.484855 4.307817 2.484300 0.000000 11 O 4.591386 5.911119 4.881259 3.788134 5.497885 12 S 4.959025 5.663599 4.073217 4.869713 5.969726 13 O 6.357338 6.981984 5.117201 6.151457 7.386956 14 C 3.814020 5.385443 4.654089 2.773123 4.694361 15 H 4.088331 5.936880 5.569271 2.479618 4.780331 16 H 4.505452 5.945613 4.960723 3.528869 5.411024 17 C 4.272236 4.670651 2.754858 4.634072 5.360073 18 H 4.849051 5.392206 3.512108 4.944301 5.924340 19 H 4.851717 4.764197 2.458692 5.556862 5.921961 11 12 13 14 15 11 O 0.000000 12 S 1.703686 0.000000 13 O 2.591940 1.457725 0.000000 14 C 1.432759 2.718098 3.669494 0.000000 15 H 1.994307 3.583396 4.487335 1.108606 0.000000 16 H 2.080150 3.098588 3.703763 1.106497 1.803188 17 C 2.714712 1.846419 2.648257 2.793300 3.890038 18 H 2.988819 2.471338 2.840327 2.828772 3.917064 19 H 3.693648 2.445684 2.963767 3.892942 4.984628 16 17 18 19 16 H 0.000000 17 C 2.835674 0.000000 18 H 2.433434 1.106366 0.000000 19 H 3.901622 1.102853 1.749219 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2599580 0.7258698 0.5971102 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8255555359 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.chk" B after Tr= -0.000518 -0.000208 -0.000055 Rot= 1.000000 -0.000071 -0.000117 0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.749799188178E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.20D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.42D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=6.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.95D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.47D-09 Max=5.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000990223 0.000166717 0.001082313 2 6 -0.000646892 -0.000035058 -0.000208711 3 6 -0.000147447 -0.000321793 -0.001058078 4 6 0.000033689 -0.000252415 -0.000908366 5 6 -0.000158413 -0.000054080 -0.000111481 6 6 -0.000738899 0.000245006 0.001066017 7 1 -0.000098893 0.000046930 0.000184929 8 1 -0.000067261 -0.000004737 -0.000029467 9 1 0.000006754 -0.000003367 -0.000015442 10 1 -0.000060409 0.000034381 0.000178324 11 8 0.000634887 -0.000085662 0.000002491 12 16 0.002026657 0.000092128 0.000160332 13 8 0.000494081 0.001268527 0.001835454 14 6 -0.000007964 -0.000238775 -0.000632875 15 1 0.000002728 -0.000023635 -0.000064505 16 1 -0.000046028 -0.000013987 -0.000045932 17 6 -0.000155558 -0.000648070 -0.001179454 18 1 -0.000051770 -0.000131800 -0.000087589 19 1 -0.000029040 -0.000040309 -0.000167959 ------------------------------------------------------------------- Cartesian Forces: Max 0.002026657 RMS 0.000574055 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 = 0.009177426 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 = 0.26899 NET REACTION COORDINATE UP TO THIS POINT = 7.25969 # 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 -2.865762 -1.106995 -0.317059 2 6 0 -1.625699 -1.559185 0.140963 3 6 0 -0.621595 -0.633524 0.452379 4 6 0 -0.873739 0.749859 0.327262 5 6 0 -2.125210 1.193206 -0.109061 6 6 0 -3.115795 0.263675 -0.441580 7 1 0 -3.640195 -1.826398 -0.581317 8 1 0 -1.437844 -2.626071 0.243418 9 1 0 -2.324335 2.259530 -0.209151 10 1 0 -4.082952 0.608714 -0.803627 11 8 0 1.354768 1.347192 -0.310532 12 16 0 1.828958 -0.280134 -0.477450 13 8 0 3.198587 -0.441520 -0.004600 14 6 0 0.275092 1.690695 0.565683 15 1 0 0.056026 2.739562 0.280910 16 1 0 0.632489 1.669202 1.612784 17 6 0 0.752916 -1.054039 0.807307 18 1 0 1.050903 -0.731853 1.823150 19 1 0 0.906487 -2.146270 0.803873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397146 0.000000 3 C 2.419193 1.400733 0.000000 4 C 2.798430 2.435536 1.411729 0.000000 5 C 2.425408 2.808501 2.431669 1.397538 0.000000 6 C 1.398842 2.425399 2.797350 2.419568 1.398520 7 H 1.089550 2.156684 3.406380 3.887916 3.411190 8 H 2.158860 1.088133 2.163371 3.423762 3.896613 9 H 3.411492 3.897853 3.421507 2.161267 1.089365 10 H 2.159157 3.410297 3.886091 3.405566 2.157964 11 O 4.882207 4.187369 2.900220 2.393707 3.489204 12 S 4.769677 3.735380 2.644745 3.002169 4.235786 13 O 6.108749 4.954201 3.852206 4.255979 5.570104 14 C 4.297821 3.788814 2.493768 1.503938 2.542483 15 H 4.867279 4.618117 3.444746 2.196708 2.702051 16 H 4.865113 4.205728 2.867370 2.183228 3.285761 17 C 3.789701 2.521308 1.480570 2.475985 3.764764 18 H 4.479006 3.267787 2.164701 2.852613 4.186524 19 H 4.070189 2.682552 2.178757 3.432772 4.601818 6 7 8 9 10 6 C 0.000000 7 H 2.159381 0.000000 8 H 3.411066 2.483951 0.000000 9 H 2.159600 4.308690 4.985959 0.000000 10 H 1.088817 2.485001 4.307753 2.484216 0.000000 11 O 4.601861 5.924074 4.887982 3.791891 5.509745 12 S 4.974696 5.684484 4.085960 4.875625 5.987247 13 O 6.368648 7.001388 5.131303 6.151438 7.400152 14 C 3.814326 5.386560 4.655370 2.771455 4.694490 15 H 4.088087 5.937463 5.569835 2.477238 4.779944 16 H 4.499506 5.940465 4.960929 3.522889 5.403616 17 C 4.273525 4.671642 2.754757 4.634912 5.361481 18 H 4.845766 5.383855 3.503923 4.946803 5.920604 19 H 4.851571 4.763757 2.457684 5.556573 5.921866 11 12 13 14 15 11 O 0.000000 12 S 1.703205 0.000000 13 O 2.587036 1.457915 0.000000 14 C 1.432288 2.717866 3.663112 0.000000 15 H 1.993797 3.582870 4.480680 1.108696 0.000000 16 H 2.079548 3.098472 3.695394 1.106623 1.803294 17 C 2.716192 1.845913 2.648713 2.796474 3.892834 18 H 2.994555 2.470259 2.835050 2.837578 3.926704 19 H 3.694202 2.444423 2.968758 3.895856 4.986795 16 17 18 19 16 H 0.000000 17 C 2.842418 0.000000 18 H 2.446301 1.106588 0.000000 19 H 3.909889 1.102979 1.749387 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2699741 0.7233445 0.5948542 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7381595434 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.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) = -0.752820486057E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-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=7.95D-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 -0.000871688 0.000154859 0.000972807 2 6 -0.000580891 -0.000017515 -0.000189375 3 6 -0.000138448 -0.000275685 -0.000961012 4 6 -0.000005171 -0.000215393 -0.000772358 5 6 -0.000179073 -0.000040723 -0.000030073 6 6 -0.000667945 0.000225861 0.000979628 7 1 -0.000084657 0.000042736 0.000164396 8 1 -0.000059875 -0.000002931 -0.000027487 9 1 0.000001390 -0.000002035 -0.000004377 10 1 -0.000053271 0.000030814 0.000160705 11 8 0.000429352 -0.000106977 -0.000182909 12 16 0.002031569 0.000194078 0.000135762 13 8 0.000427038 0.001002405 0.001826221 14 6 -0.000018704 -0.000220816 -0.000575590 15 1 0.000001210 -0.000020239 -0.000055271 16 1 -0.000033494 -0.000015844 -0.000042432 17 6 -0.000126620 -0.000577058 -0.001144117 18 1 -0.000044966 -0.000125227 -0.000089852 19 1 -0.000025757 -0.000030310 -0.000164667 ------------------------------------------------------------------- Cartesian Forces: Max 0.002031569 RMS 0.000535762 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 = 0.009657378 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 = 0.26906 NET REACTION COORDINATE UP TO THIS POINT = 7.52875 # 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 -2.875418 -1.105135 -0.306650 2 6 0 -1.631665 -1.559669 0.138959 3 6 0 -0.622804 -0.636210 0.441957 4 6 0 -0.873607 0.747532 0.319205 5 6 0 -2.127152 1.193219 -0.108927 6 6 0 -3.123270 0.265947 -0.430856 7 1 0 -3.654395 -1.823011 -0.561494 8 1 0 -1.445208 -2.626962 0.239802 9 1 0 -2.324350 2.259912 -0.209043 10 1 0 -4.093020 0.612984 -0.783902 11 8 0 1.357770 1.346191 -0.312789 12 16 0 1.837327 -0.279124 -0.477084 13 8 0 3.202526 -0.433815 0.011200 14 6 0 0.274837 1.688298 0.559356 15 1 0 0.055957 2.737097 0.273915 16 1 0 0.628782 1.667043 1.607738 17 6 0 0.751398 -1.060263 0.794375 18 1 0 1.046017 -0.747503 1.814384 19 1 0 0.903232 -2.152810 0.782088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397173 0.000000 3 C 2.419623 1.400851 0.000000 4 C 2.798449 2.435224 1.411634 0.000000 5 C 2.425165 2.808086 2.431738 1.397609 0.000000 6 C 1.398829 2.425376 2.797860 2.419814 1.398472 7 H 1.089539 2.156715 3.406751 3.887943 3.411001 8 H 2.158720 1.088141 2.163402 3.423484 3.896209 9 H 3.411268 3.897450 3.421488 2.161248 1.089378 10 H 2.159226 3.410332 3.886595 3.405814 2.157985 11 O 4.891720 4.193426 2.902108 2.395174 3.494230 12 S 4.787620 3.748761 2.650356 3.006204 4.245048 13 O 6.123161 4.965206 3.854823 4.255034 5.573791 14 C 4.298528 3.789561 2.494570 1.503874 2.541901 15 H 4.867521 4.618277 3.445019 2.196477 2.701128 16 H 4.860995 4.204593 2.868882 2.182428 3.281253 17 C 3.790523 2.521501 1.480693 2.476802 3.765659 18 H 4.472622 3.261387 2.163541 2.855809 4.187426 19 H 4.069542 2.681629 2.178199 3.432696 4.601418 6 7 8 9 10 6 C 0.000000 7 H 2.159376 0.000000 8 H 3.410953 2.483731 0.000000 9 H 2.159485 4.308539 4.985569 0.000000 10 H 1.088802 2.485142 4.307683 2.484156 0.000000 11 O 4.610921 5.935276 4.893669 3.795215 5.520023 12 S 4.990668 5.705236 4.098939 4.882428 6.004915 13 O 6.379716 7.019630 5.144277 6.152319 7.413027 14 C 3.814543 5.387435 4.656408 2.770009 4.694552 15 H 4.087881 5.937946 5.570260 2.475240 4.779628 16 H 4.494089 5.935625 4.960964 3.517552 5.396888 17 C 4.274702 4.672384 2.754483 4.635799 5.362751 18 H 4.842638 5.375443 3.495409 4.949563 5.917071 19 H 4.851220 4.762976 2.456434 5.556234 5.921526 11 12 13 14 15 11 O 0.000000 12 S 1.702533 0.000000 13 O 2.583895 1.458122 0.000000 14 C 1.431928 2.717781 3.657212 0.000000 15 H 1.993379 3.582579 4.474886 1.108768 0.000000 16 H 2.079133 3.097520 3.686013 1.106722 1.803394 17 C 2.717447 1.845542 2.648363 2.799452 3.895441 18 H 3.000935 2.469084 2.828498 2.846566 3.936458 19 H 3.694370 2.443101 2.972535 3.898538 4.988718 16 17 18 19 16 H 0.000000 17 C 2.848647 0.000000 18 H 2.459027 1.106814 0.000000 19 H 3.917690 1.103115 1.749546 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2796989 0.7208522 0.5926482 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6525203104 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.chk" B after Tr= -0.000469 -0.000211 -0.000091 Rot= 1.000000 -0.000107 -0.000121 0.000051 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.755614905171E-01 A.U. after 12 cycles NFock= 11 Conv=0.82D-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=4.89D-03 Max=8.31D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=2.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.44D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.35D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.18D-08 Max=8.72D-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 -0.000763386 0.000144205 0.000869032 2 6 -0.000516115 -0.000005723 -0.000184888 3 6 -0.000126394 -0.000237103 -0.000874620 4 6 -0.000027145 -0.000184153 -0.000658517 5 6 -0.000185334 -0.000028556 0.000041874 6 6 -0.000601527 0.000209291 0.000911135 7 1 -0.000072700 0.000038443 0.000145036 8 1 -0.000052741 -0.000001682 -0.000027655 9 1 -0.000002128 -0.000000836 0.000005432 10 1 -0.000046806 0.000027719 0.000147129 11 8 0.000278792 -0.000126541 -0.000332648 12 16 0.001976466 0.000239310 0.000119681 13 8 0.000344764 0.000823805 0.001805830 14 6 -0.000017220 -0.000202486 -0.000532549 15 1 0.000000654 -0.000017479 -0.000048470 16 1 -0.000022547 -0.000016394 -0.000040045 17 6 -0.000104030 -0.000520764 -0.001096355 18 1 -0.000039282 -0.000118789 -0.000090315 19 1 -0.000023321 -0.000022266 -0.000159087 ------------------------------------------------------------------- Cartesian Forces: Max 0.001976466 RMS 0.000502600 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 = 0.010189683 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 = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 7.79787 # 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 -2.884532 -1.103262 -0.296696 2 6 0 -1.637316 -1.560047 0.136791 3 6 0 -0.623974 -0.638694 0.431750 4 6 0 -0.873660 0.745388 0.311835 5 6 0 -2.129310 1.193332 -0.107981 6 6 0 -3.130487 0.268235 -0.420086 7 1 0 -3.667667 -1.819661 -0.542747 8 1 0 -1.452097 -2.627736 0.235794 9 1 0 -2.324841 2.260388 -0.207608 10 1 0 -4.102685 0.617189 -0.764356 11 8 0 1.359759 1.344957 -0.316423 12 16 0 1.845960 -0.277929 -0.476766 13 8 0 3.206046 -0.426876 0.027950 14 6 0 0.274657 1.685940 0.553020 15 1 0 0.055905 2.734740 0.267264 16 1 0 0.626227 1.664679 1.602281 17 6 0 0.749998 -1.066316 0.781130 18 1 0 1.041533 -0.763356 1.805223 19 1 0 0.900096 -2.159104 0.759606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397180 0.000000 3 C 2.420037 1.400983 0.000000 4 C 2.798468 2.434921 1.411526 0.000000 5 C 2.424937 2.807680 2.431803 1.397697 0.000000 6 C 1.398829 2.425343 2.798348 2.420052 1.398417 7 H 1.089527 2.156733 3.407109 3.887964 3.410820 8 H 2.158573 1.088149 2.163441 3.423206 3.895813 9 H 3.411060 3.897054 3.421462 2.161244 1.089388 10 H 2.159295 3.410347 3.887073 3.406057 2.158003 11 O 4.899813 4.198441 2.903417 2.396320 3.498577 12 S 4.805326 3.762112 2.656338 3.010881 4.254807 13 O 6.136614 4.975347 3.857069 4.254268 5.577596 14 C 4.299086 3.790160 2.495228 1.503808 2.541386 15 H 4.867697 4.618356 3.445191 2.196269 2.700353 16 H 4.857266 4.203587 2.870308 2.181744 3.277216 17 C 3.791158 2.521549 1.480786 2.477655 3.766556 18 H 4.466272 3.254937 2.162379 2.859105 4.188463 19 H 4.068659 2.680527 2.177597 3.432606 4.600961 6 7 8 9 10 6 C 0.000000 7 H 2.159379 0.000000 8 H 3.410839 2.483518 0.000000 9 H 2.159372 4.308399 4.985183 0.000000 10 H 1.088788 2.485275 4.307605 2.484109 0.000000 11 O 4.618699 5.944833 4.898343 3.798175 5.528886 12 S 5.006649 5.725503 4.111754 4.889896 6.022485 13 O 6.390272 7.036582 5.156092 6.153665 7.425320 14 C 3.814686 5.388122 4.657264 2.768743 4.694553 15 H 4.087687 5.938322 5.570566 2.473553 4.779344 16 H 4.489201 5.931213 4.961002 3.512744 5.390808 17 C 4.275759 4.672895 2.754024 4.636723 5.363884 18 H 4.839621 5.367058 3.486719 4.952473 5.913681 19 H 4.850696 4.761912 2.454955 5.555865 5.920987 11 12 13 14 15 11 O 0.000000 12 S 1.701723 0.000000 13 O 2.582007 1.458341 0.000000 14 C 1.431658 2.717762 3.651401 0.000000 15 H 1.993043 3.582464 4.469505 1.108824 0.000000 16 H 2.078874 3.095789 3.675403 1.106798 1.803487 17 C 2.718578 1.845261 2.647326 2.802302 3.897929 18 H 3.007928 2.467837 2.820822 2.855724 3.946321 19 H 3.694262 2.441741 2.975457 3.901053 4.990468 16 17 18 19 16 H 0.000000 17 C 2.854460 0.000000 18 H 2.471643 1.107044 0.000000 19 H 3.925102 1.103258 1.749695 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2890875 0.7184472 0.5905323 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5713833245 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.chk" B after Tr= -0.000437 -0.000209 -0.000107 Rot= 1.000000 -0.000124 -0.000121 0.000050 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758216608352E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.29D-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=9.57D-08 Max=9.04D-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 -0.000666792 0.000135608 0.000772382 2 6 -0.000456367 0.000002410 -0.000189538 3 6 -0.000113200 -0.000205040 -0.000797638 4 6 -0.000038718 -0.000158283 -0.000562304 5 6 -0.000182506 -0.000017461 0.000104111 6 6 -0.000540627 0.000195847 0.000854621 7 1 -0.000062696 0.000034412 0.000127179 8 1 -0.000046297 -0.000000755 -0.000029115 9 1 -0.000004250 0.000000160 0.000013960 10 1 -0.000040876 0.000025103 0.000136344 11 8 0.000166006 -0.000146820 -0.000452098 12 16 0.001889828 0.000246343 0.000113361 13 8 0.000260576 0.000708977 0.001771285 14 6 -0.000009235 -0.000185589 -0.000499021 15 1 0.000000721 -0.000015320 -0.000043420 16 1 -0.000013188 -0.000016157 -0.000038518 17 6 -0.000086261 -0.000475129 -0.001040319 18 1 -0.000034663 -0.000112414 -0.000089339 19 1 -0.000021455 -0.000015890 -0.000151933 ------------------------------------------------------------------- Cartesian Forces: Max 0.001889828 RMS 0.000472834 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 = 0.010789775 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 = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 8.06701 # 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 -2.893081 -1.101370 -0.287267 2 6 0 -1.642618 -1.560334 0.134370 3 6 0 -0.625087 -0.641002 0.421782 4 6 0 -0.873819 0.743410 0.305119 5 6 0 -2.131594 1.193549 -0.106235 6 6 0 -3.137410 0.270555 -0.409246 7 1 0 -3.680013 -1.816333 -0.525192 8 1 0 -1.458482 -2.628414 0.231235 9 1 0 -2.325691 2.260968 -0.204863 10 1 0 -4.111938 0.621367 -0.744889 11 8 0 1.360885 1.343457 -0.321336 12 16 0 1.854697 -0.276682 -0.476461 13 8 0 3.209076 -0.420362 0.045489 14 6 0 0.274615 1.683627 0.546641 15 1 0 0.055931 2.732473 0.260835 16 1 0 0.624806 1.662207 1.596418 17 6 0 0.748697 -1.072235 0.767743 18 1 0 1.037391 -0.779323 1.795807 19 1 0 0.897042 -2.165181 0.736737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397170 0.000000 3 C 2.420432 1.401124 0.000000 4 C 2.798492 2.434635 1.411408 0.000000 5 C 2.424725 2.807288 2.431860 1.397797 0.000000 6 C 1.398840 2.425299 2.798805 2.420280 1.398356 7 H 1.089514 2.156742 3.407453 3.887985 3.410648 8 H 2.158422 1.088156 2.163484 3.422936 3.895430 9 H 3.410871 3.896668 3.421427 2.161249 1.089396 10 H 2.159364 3.410345 3.887522 3.406292 2.158016 11 O 4.906584 4.202463 2.904200 2.397165 3.502306 12 S 4.822583 3.775193 2.662498 3.015999 4.264875 13 O 6.149051 4.984613 3.858897 4.253446 5.581262 14 C 4.299525 3.790651 2.495787 1.503742 2.540918 15 H 4.867797 4.618360 3.445289 2.196080 2.699683 16 H 4.853984 4.202805 2.871720 2.181173 3.273593 17 C 3.791629 2.521466 1.480856 2.478537 3.767452 18 H 4.459992 3.248507 2.161229 2.862445 4.189565 19 H 4.067594 2.679284 2.176970 3.432513 4.600469 6 7 8 9 10 6 C 0.000000 7 H 2.159389 0.000000 8 H 3.410724 2.483316 0.000000 9 H 2.159260 4.308269 4.984806 0.000000 10 H 1.088774 2.485398 4.307520 2.484069 0.000000 11 O 4.625311 5.952854 4.902032 3.800820 5.536479 12 S 5.022461 5.745077 4.124152 4.897864 6.039807 13 O 6.400159 7.052231 5.166826 6.155149 7.436877 14 C 3.814762 5.388657 4.657983 2.767611 4.694496 15 H 4.087478 5.938581 5.570766 2.472107 4.779056 16 H 4.484825 5.927304 4.961174 3.508356 5.385333 17 C 4.276706 4.673204 2.753393 4.637679 5.364897 18 H 4.836679 5.358762 3.477988 4.955439 5.910386 19 H 4.850041 4.760630 2.453286 5.555485 5.920300 11 12 13 14 15 11 O 0.000000 12 S 1.700813 0.000000 13 O 2.580975 1.458568 0.000000 14 C 1.431461 2.717758 3.645406 0.000000 15 H 1.992785 3.582482 4.464198 1.108866 0.000000 16 H 2.078748 3.093339 3.663458 1.106853 1.803571 17 C 2.719638 1.845043 2.645762 2.805070 3.900344 18 H 3.015483 2.466544 2.812238 2.865025 3.956275 19 H 3.693942 2.440364 2.977871 3.903445 4.992090 16 17 18 19 16 H 0.000000 17 C 2.859934 0.000000 18 H 2.484160 1.107274 0.000000 19 H 3.932183 1.103404 1.749837 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2981284 0.7161579 0.5885292 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4963231529 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.chk" B after Tr= -0.000404 -0.000206 -0.000122 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) = -0.760650383335E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.85D-03 Max=8.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.46D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.77D-06 Max=5.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.76D-08 Max=9.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000581934 0.000129103 0.000683574 2 6 -0.000403056 0.000008211 -0.000198844 3 6 -0.000100123 -0.000178395 -0.000728889 4 6 -0.000044006 -0.000136930 -0.000480326 5 6 -0.000174139 -0.000007488 0.000156966 6 6 -0.000485501 0.000184948 0.000806024 7 1 -0.000054339 0.000030786 0.000110965 8 1 -0.000040704 0.000000026 -0.000031183 9 1 -0.000005365 0.000000929 0.000021261 10 1 -0.000035430 0.000022885 0.000127437 11 8 0.000079859 -0.000167929 -0.000545845 12 16 0.001788757 0.000229856 0.000115057 13 8 0.000181390 0.000638221 0.001723888 14 6 0.000001704 -0.000170778 -0.000471733 15 1 0.000001154 -0.000013664 -0.000039601 16 1 -0.000005306 -0.000015494 -0.000037611 17 6 -0.000072054 -0.000437255 -0.000979941 18 1 -0.000030938 -0.000106159 -0.000087317 19 1 -0.000019971 -0.000010873 -0.000143883 ------------------------------------------------------------------- Cartesian Forces: Max 0.001788757 RMS 0.000445726 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 = 0.011438744 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 = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 8.33618 # 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 -2.901074 -1.099450 -0.278404 2 6 0 -1.647567 -1.560541 0.131641 3 6 0 -0.626130 -0.643160 0.412062 4 6 0 -0.874031 0.741577 0.299025 5 6 0 -2.133937 1.193872 -0.103718 6 6 0 -3.144022 0.272920 -0.398330 7 1 0 -3.691466 -1.813012 -0.508885 8 1 0 -1.464375 -2.629013 0.226032 9 1 0 -2.326798 2.261658 -0.200848 10 1 0 -4.120777 0.625547 -0.725445 11 8 0 1.361267 1.341661 -0.327423 12 16 0 1.863429 -0.275483 -0.476135 13 8 0 3.211588 -0.414010 0.063657 14 6 0 0.274748 1.681358 0.540199 15 1 0 0.056078 2.730278 0.254535 16 1 0 0.624478 1.659693 1.590164 17 6 0 0.747479 -1.078047 0.754348 18 1 0 1.033534 -0.795335 1.786247 19 1 0 0.894045 -2.171064 0.713715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397148 0.000000 3 C 2.420808 1.401270 0.000000 4 C 2.798519 2.434363 1.411287 0.000000 5 C 2.424529 2.806909 2.431912 1.397904 0.000000 6 C 1.398859 2.425247 2.799235 2.420496 1.398291 7 H 1.089501 2.156742 3.407783 3.888005 3.410485 8 H 2.158268 1.088164 2.163532 3.422676 3.895060 9 H 3.410697 3.896294 3.421388 2.161260 1.089402 10 H 2.159430 3.410329 3.887942 3.406517 2.158024 11 O 4.912125 4.205544 2.904496 2.397726 3.505472 12 S 4.839267 3.787857 2.668705 3.021419 4.275118 13 O 6.160476 4.993049 3.860308 4.252418 5.584616 14 C 4.299866 3.791059 2.496274 1.503677 2.540479 15 H 4.867812 4.618294 3.445331 2.195908 2.699085 16 H 4.851179 4.202307 2.873165 2.180712 3.270333 17 C 3.791962 2.521272 1.480908 2.479445 3.768348 18 H 4.453809 3.242154 2.160099 2.865787 4.190678 19 H 4.066397 2.677936 2.176331 3.432425 4.599963 6 7 8 9 10 6 C 0.000000 7 H 2.159405 0.000000 8 H 3.410609 2.483122 0.000000 9 H 2.159151 4.308148 4.984441 0.000000 10 H 1.088761 2.485514 4.307428 2.484034 0.000000 11 O 4.630859 5.959446 4.904774 3.803187 5.542927 12 S 5.037992 5.763847 4.135991 4.906207 6.056792 13 O 6.409296 7.066623 5.176604 6.156531 7.447613 14 C 3.814776 5.389068 4.658599 2.766575 4.694383 15 H 4.087234 5.938719 5.570869 2.470845 4.778742 16 H 4.480941 5.923940 4.961568 3.504299 5.380422 17 C 4.277564 4.673347 2.752619 4.638664 5.365812 18 H 4.833789 5.350600 3.469322 4.958385 5.907150 19 H 4.849297 4.759187 2.451468 5.555112 5.919515 11 12 13 14 15 11 O 0.000000 12 S 1.699834 0.000000 13 O 2.580506 1.458800 0.000000 14 C 1.431323 2.717733 3.639050 0.000000 15 H 1.992598 3.582596 4.458724 1.108897 0.000000 16 H 2.078736 3.090227 3.650152 1.106891 1.803645 17 C 2.720652 1.844869 2.643829 2.807783 3.902715 18 H 3.023534 2.465227 2.802970 2.874439 3.966296 19 H 3.693440 2.438990 2.980070 3.905738 4.993614 16 17 18 19 16 H 0.000000 17 C 2.865124 0.000000 18 H 2.496585 1.107506 0.000000 19 H 3.938976 1.103549 1.749975 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3068240 0.7139973 0.5866503 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4281239503 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.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) = -0.762935579840E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.82D-03 Max=8.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.47D-05 Max=1.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.88D-08 Max=9.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.32D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000508062 0.000124218 0.000603017 2 6 -0.000356439 0.000012478 -0.000209657 3 6 -0.000087779 -0.000156102 -0.000667356 4 6 -0.000045439 -0.000119330 -0.000410176 5 6 -0.000162597 0.000001254 0.000200940 6 6 -0.000435860 0.000175828 0.000762761 7 1 -0.000047347 0.000027608 0.000096431 8 1 -0.000035948 0.000000748 -0.000033386 9 1 -0.000005760 0.000001451 0.000027387 10 1 -0.000030464 0.000020963 0.000119791 11 8 0.000013324 -0.000188976 -0.000617562 12 16 0.001683070 0.000200789 0.000122138 13 8 0.000109892 0.000596366 0.001666518 14 6 0.000013553 -0.000158083 -0.000448584 15 1 0.000001786 -0.000012408 -0.000036640 16 1 0.000001227 -0.000014618 -0.000037133 17 6 -0.000060496 -0.000405158 -0.000918401 18 1 -0.000027926 -0.000100099 -0.000084612 19 1 -0.000018735 -0.000006929 -0.000135478 ------------------------------------------------------------------- Cartesian Forces: Max 0.001683070 RMS 0.000420918 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 = 0.012117884 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 = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 8.60536 # 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 -2.908532 -1.097495 -0.270122 2 6 0 -1.652176 -1.560676 0.128581 3 6 0 -0.627100 -0.645191 0.402597 4 6 0 -0.874261 0.739870 0.293515 5 6 0 -2.136290 1.194296 -0.100471 6 6 0 -3.150316 0.275339 -0.387343 7 1 0 -3.702079 -1.809687 -0.493836 8 1 0 -1.469810 -2.629541 0.220145 9 1 0 -2.328078 2.262457 -0.195627 10 1 0 -4.129205 0.629751 -0.705999 11 8 0 1.361005 1.339549 -0.334571 12 16 0 1.872086 -0.274396 -0.475763 13 8 0 3.213574 -0.407628 0.082307 14 6 0 0.275074 1.679126 0.533684 15 1 0 0.056373 2.728137 0.248296 16 1 0 0.625176 1.657185 1.583543 17 6 0 0.746333 -1.083771 0.741039 18 1 0 1.029911 -0.811337 1.776627 19 1 0 0.891085 -2.176770 0.690713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397115 0.000000 3 C 2.421169 1.401420 0.000000 4 C 2.798545 2.434105 1.411163 0.000000 5 C 2.424344 2.806546 2.431963 1.398014 0.000000 6 C 1.398882 2.425190 2.799643 2.420699 1.398223 7 H 1.089488 2.156737 3.408100 3.888023 3.410330 8 H 2.158113 1.088171 2.163584 3.422425 3.894704 9 H 3.410536 3.895934 3.421347 2.161276 1.089406 10 H 2.159493 3.410303 3.888342 3.406730 2.158028 11 O 4.916531 4.207739 2.904336 2.398024 3.508129 12 S 4.855315 3.800023 2.674872 3.027036 4.285438 13 O 6.170924 5.000719 3.861321 4.251089 5.587541 14 C 4.300125 3.791400 2.496708 1.503614 2.540056 15 H 4.867739 4.618158 3.445328 2.195753 2.698533 16 H 4.848858 4.202127 2.874676 2.180355 3.267393 17 C 3.792185 2.520990 1.480950 2.480377 3.769249 18 H 4.447741 3.235917 2.158992 2.869100 4.191764 19 H 4.065111 2.676517 2.175691 3.432347 4.599463 6 7 8 9 10 6 C 0.000000 7 H 2.159425 0.000000 8 H 3.410494 2.482934 0.000000 9 H 2.159044 4.308035 4.984089 0.000000 10 H 1.088748 2.485620 4.307333 2.484002 0.000000 11 O 4.635444 5.964719 4.906617 3.805311 5.548348 12 S 5.053172 5.781762 4.147200 4.914822 6.073383 13 O 6.417641 7.079829 5.185555 6.157639 7.457479 14 C 3.814735 5.389375 4.659135 2.765604 4.694217 15 H 4.086944 5.938735 5.570884 2.469723 4.778385 16 H 4.477524 5.921135 4.962241 3.500501 5.376035 17 C 4.278352 4.673355 2.751731 4.639676 5.366651 18 H 4.830935 5.342606 3.460796 4.961259 5.903952 19 H 4.848501 4.757632 2.449542 5.554759 5.918672 11 12 13 14 15 11 O 0.000000 12 S 1.698810 0.000000 13 O 2.580393 1.459035 0.000000 14 C 1.431232 2.717661 3.632227 0.000000 15 H 1.992479 3.582775 4.452919 1.108918 0.000000 16 H 2.078821 3.086508 3.635515 1.106913 1.803706 17 C 2.721624 1.844727 2.641662 2.810460 3.905059 18 H 3.032011 2.463905 2.793222 2.883937 3.976361 19 H 3.692768 2.437634 2.982278 3.907949 4.995057 16 17 18 19 16 H 0.000000 17 C 2.870075 0.000000 18 H 2.508922 1.107736 0.000000 19 H 3.945512 1.103691 1.750112 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3151807 0.7119690 0.5849002 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3670671342 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.chk" B after Tr= -0.000339 -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) = -0.765087982440E-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=4.79D-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=2.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.95D-08 Max=9.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.31D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000444115 0.000120437 0.000530814 2 6 -0.000316100 0.000015681 -0.000219893 3 6 -0.000076483 -0.000137349 -0.000612178 4 6 -0.000044449 -0.000104798 -0.000350152 5 6 -0.000149339 0.000008635 0.000236566 6 6 -0.000391249 0.000167744 0.000723246 7 1 -0.000041478 0.000024866 0.000083556 8 1 -0.000031948 0.000001459 -0.000035411 9 1 -0.000005652 0.000001725 0.000032402 10 1 -0.000025962 0.000019252 0.000113016 11 8 -0.000037999 -0.000208808 -0.000670092 12 16 0.001578143 0.000166674 0.000132159 13 8 0.000046476 0.000572391 0.001602167 14 6 0.000025132 -0.000147223 -0.000428281 15 1 0.000002498 -0.000011451 -0.000034297 16 1 0.000006539 -0.000013646 -0.000036940 17 6 -0.000050896 -0.000377471 -0.000858055 18 1 -0.000025458 -0.000094306 -0.000081512 19 1 -0.000017662 -0.000003813 -0.000127115 ------------------------------------------------------------------- Cartesian Forces: Max 0.001602167 RMS 0.000398141 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 = 0.012810416 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 = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 8.87455 # 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 -2.915485 -1.095501 -0.262415 2 6 0 -1.656466 -1.560744 0.125186 3 6 0 -0.627994 -0.647114 0.393386 4 6 0 -0.874481 0.738270 0.288548 5 6 0 -2.138611 1.194815 -0.096548 6 6 0 -3.156292 0.277813 -0.376299 7 1 0 -3.711915 -1.806350 -0.480017 8 1 0 -1.474829 -2.630008 0.213577 9 1 0 -2.329461 2.263360 -0.189286 10 1 0 -4.137224 0.633990 -0.686552 11 8 0 1.360188 1.337113 -0.342662 12 16 0 1.880622 -0.273455 -0.475327 13 8 0 3.215040 -0.401091 0.101311 14 6 0 0.275598 1.676928 0.527094 15 1 0 0.056830 2.726034 0.242066 16 1 0 0.626818 1.654718 1.576582 17 6 0 0.745250 -1.089425 0.727880 18 1 0 1.026482 -0.827294 1.767007 19 1 0 0.888151 -2.182317 0.667846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397074 0.000000 3 C 2.421517 1.401573 0.000000 4 C 2.798567 2.433855 1.411040 0.000000 5 C 2.424168 2.806195 2.432016 1.398126 0.000000 6 C 1.398910 2.425131 2.800036 2.420889 1.398152 7 H 1.089475 2.156726 3.408406 3.888034 3.410179 8 H 2.157955 1.088178 2.163639 3.422183 3.894362 9 H 3.410384 3.895586 3.421309 2.161294 1.089410 10 H 2.159555 3.410270 3.888726 3.406932 2.158028 11 O 4.919902 4.209116 2.903754 2.398080 3.510330 12 S 4.870702 3.811655 2.680939 3.032768 4.295756 13 O 6.180441 5.007688 3.861961 4.249398 5.589959 14 C 4.300314 3.791690 2.497103 1.503551 2.539639 15 H 4.867575 4.617955 3.445287 2.195611 2.698009 16 H 4.847013 4.202277 2.876271 2.180094 3.264732 17 C 3.792322 2.520639 1.480988 2.481333 3.770158 18 H 4.441801 3.229819 2.157913 2.872367 4.192800 19 H 4.063767 2.675052 2.175057 3.432283 4.598978 6 7 8 9 10 6 C 0.000000 7 H 2.159446 0.000000 8 H 3.410381 2.482748 0.000000 9 H 2.158940 4.307928 4.983749 0.000000 10 H 1.088736 2.485719 4.307234 2.483974 0.000000 11 O 4.639164 5.968790 4.907624 3.807227 5.552854 12 S 5.067959 5.798815 4.157762 4.923622 6.089544 13 O 6.425177 7.091925 5.193799 6.158348 7.466453 14 C 3.814644 5.389597 4.659612 2.764677 4.694002 15 H 4.086602 5.938631 5.570815 2.468708 4.777978 16 H 4.474543 5.918885 4.963223 3.496902 5.372129 17 C 4.279087 4.673255 2.750755 4.640713 5.367433 18 H 4.828107 5.334798 3.452460 4.964029 5.900776 19 H 4.847680 4.756001 2.447542 5.554435 5.917801 11 12 13 14 15 11 O 0.000000 12 S 1.697757 0.000000 13 O 2.580492 1.459272 0.000000 14 C 1.431183 2.717525 3.624882 0.000000 15 H 1.992424 3.582988 4.446686 1.108930 0.000000 16 H 2.078990 3.082240 3.619623 1.106921 1.803756 17 C 2.722553 1.844609 2.639367 2.813111 3.907386 18 H 3.040842 2.462591 2.783160 2.893499 3.986453 19 H 3.691928 2.436308 2.984651 3.910089 4.996428 16 17 18 19 16 H 0.000000 17 C 2.874830 0.000000 18 H 2.521186 1.107966 0.000000 19 H 3.951827 1.103828 1.750250 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3232048 0.7100717 0.5832788 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3131178234 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.chk" B after Tr= -0.000309 -0.000189 -0.000156 Rot= 1.000000 -0.000177 -0.000119 0.000047 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767120586369E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-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=1.37D-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 -0.000388959 0.000117325 0.000466857 2 6 -0.000281348 0.000018096 -0.000228266 3 6 -0.000066325 -0.000121525 -0.000562710 4 6 -0.000041889 -0.000092730 -0.000298990 5 6 -0.000135274 0.000014568 0.000264425 6 6 -0.000351168 0.000160118 0.000686486 7 1 -0.000036528 0.000022523 0.000072278 8 1 -0.000028603 0.000002175 -0.000037066 9 1 -0.000005200 0.000001772 0.000036362 10 1 -0.000021893 0.000017683 0.000106861 11 8 -0.000076947 -0.000226393 -0.000705739 12 16 0.001476568 0.000132377 0.000143137 13 8 -0.000009201 0.000558588 0.001533384 14 6 0.000035728 -0.000137818 -0.000410012 15 1 0.000003208 -0.000010718 -0.000032414 16 1 0.000010749 -0.000012633 -0.000036911 17 6 -0.000042819 -0.000353247 -0.000800376 18 1 -0.000023405 -0.000088848 -0.000078252 19 1 -0.000016693 -0.000001314 -0.000119055 ------------------------------------------------------------------- Cartesian Forces: Max 0.001533384 RMS 0.000377107 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 = 0.013510919 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 = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 9.14374 # 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 -2.921972 -1.093469 -0.255258 2 6 0 -1.660462 -1.560752 0.121475 3 6 0 -0.628812 -0.648945 0.384423 4 6 0 -0.874671 0.736760 0.284076 5 6 0 -2.140870 1.195418 -0.092013 6 6 0 -3.161956 0.280340 -0.365213 7 1 0 -3.721040 -1.802997 -0.467365 8 1 0 -1.479482 -2.630418 0.206366 9 1 0 -2.330890 2.264355 -0.181924 10 1 0 -4.144844 0.638263 -0.667109 11 8 0 1.358903 1.334358 -0.351570 12 16 0 1.889006 -0.272677 -0.474816 13 8 0 3.215994 -0.394320 0.120561 14 6 0 0.276318 1.674758 0.520426 15 1 0 0.057451 2.723957 0.235800 16 1 0 0.629311 1.652324 1.569312 17 6 0 0.744224 -1.095022 0.714909 18 1 0 1.023214 -0.843187 1.757423 19 1 0 0.885238 -2.187716 0.645180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397029 0.000000 3 C 2.421854 1.401726 0.000000 4 C 2.798582 2.433612 1.410920 0.000000 5 C 2.423999 2.805858 2.432074 1.398238 0.000000 6 C 1.398940 2.425071 2.800418 2.421067 1.398078 7 H 1.089463 2.156710 3.408703 3.888040 3.410032 8 H 2.157797 1.088185 2.163696 3.421948 3.894032 9 H 3.410240 3.895250 3.421277 2.161314 1.089413 10 H 2.159614 3.410233 3.889101 3.407123 2.158025 11 O 4.922348 4.209751 2.902790 2.397921 3.512134 12 S 4.885429 3.822751 2.686871 3.038551 4.306012 13 O 6.189077 5.014019 3.862252 4.247308 5.591819 14 C 4.300445 3.791939 2.497469 1.503488 2.539221 15 H 4.867324 4.617686 3.445216 2.195480 2.697500 16 H 4.845621 4.202755 2.877964 2.179920 3.262310 17 C 3.792390 2.520235 1.481025 2.482310 3.771074 18 H 4.435991 3.223870 2.156861 2.875578 4.193775 19 H 4.062390 2.673563 2.174433 3.432235 4.598519 6 7 8 9 10 6 C 0.000000 7 H 2.159469 0.000000 8 H 3.410269 2.482564 0.000000 9 H 2.158838 4.307824 4.983420 0.000000 10 H 1.088724 2.485812 4.307133 2.483950 0.000000 11 O 4.642123 5.971787 4.907868 3.808970 5.556559 12 S 5.082327 5.815028 4.167692 4.932529 6.105255 13 O 6.431904 7.102991 5.201441 6.158570 7.474530 14 C 3.814509 5.389748 4.660044 2.763775 4.693744 15 H 4.086203 5.938413 5.570669 2.467772 4.777515 16 H 4.471960 5.917166 4.964525 3.493451 5.368655 17 C 4.279781 4.673071 2.749714 4.641773 5.368169 18 H 4.825302 5.327182 3.444337 4.966679 5.897616 19 H 4.846852 4.754321 2.445494 5.554145 5.916924 11 12 13 14 15 11 O 0.000000 12 S 1.696691 0.000000 13 O 2.580702 1.459510 0.000000 14 C 1.431168 2.717310 3.616998 0.000000 15 H 1.992427 3.583208 4.439969 1.108933 0.000000 16 H 2.079229 3.077486 3.602577 1.106918 1.803794 17 C 2.723434 1.844511 2.637021 2.815749 3.909706 18 H 3.049958 2.461295 2.772920 2.903112 3.996567 19 H 3.690918 2.435019 2.987293 3.912167 4.997735 16 17 18 19 16 H 0.000000 17 C 2.879431 0.000000 18 H 2.533401 1.108193 0.000000 19 H 3.957957 1.103960 1.750394 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3309023 0.7083014 0.5817829 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2660269159 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.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) = -0.769043903464E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-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=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.29D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.57D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000341466 0.000114502 0.000410853 2 6 -0.000251493 0.000019910 -0.000234110 3 6 -0.000057294 -0.000108134 -0.000518313 4 6 -0.000038330 -0.000082671 -0.000255706 5 6 -0.000121008 0.000019031 0.000285098 6 6 -0.000315123 0.000152604 0.000651841 7 1 -0.000032320 0.000020537 0.000062511 8 1 -0.000025807 0.000002888 -0.000038251 9 1 -0.000004516 0.000001619 0.000039331 10 1 -0.000018221 0.000016211 0.000101169 11 8 -0.000105497 -0.000240990 -0.000726480 12 16 0.001379891 0.000100742 0.000154017 13 8 -0.000058187 0.000549796 0.001461816 14 6 0.000044939 -0.000129495 -0.000393245 15 1 0.000003860 -0.000010147 -0.000030891 16 1 0.000013964 -0.000011601 -0.000036943 17 6 -0.000035918 -0.000331795 -0.000746242 18 1 -0.000021677 -0.000083755 -0.000075008 19 1 -0.000015798 0.000000748 -0.000111448 ------------------------------------------------------------------- Cartesian Forces: Max 0.001461816 RMS 0.000357518 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 = 0.014233211 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 9.41295 # 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 -2.928033 -1.091401 -0.248612 2 6 0 -1.664195 -1.560706 0.117473 3 6 0 -0.629556 -0.650699 0.375692 4 6 0 -0.874815 0.735326 0.280047 5 6 0 -2.143042 1.196091 -0.086932 6 6 0 -3.167316 0.282912 -0.354099 7 1 0 -3.729529 -1.799629 -0.455790 8 1 0 -1.483816 -2.630775 0.198569 9 1 0 -2.332316 2.265427 -0.173652 10 1 0 -4.152076 0.642566 -0.647681 11 8 0 1.357231 1.331300 -0.361170 12 16 0 1.897220 -0.272060 -0.474226 13 8 0 3.216446 -0.387277 0.139968 14 6 0 0.277221 1.672616 0.513682 15 1 0 0.058232 2.721896 0.229459 16 1 0 0.632549 1.650030 1.561763 17 6 0 0.743250 -1.100573 0.702137 18 1 0 1.020080 -0.859015 1.747893 19 1 0 0.882343 -2.192981 0.622740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396979 0.000000 3 C 2.422182 1.401880 0.000000 4 C 2.798591 2.433374 1.410803 0.000000 5 C 2.423834 2.805532 2.432138 1.398349 0.000000 6 C 1.398972 2.425012 2.800794 2.421235 1.398002 7 H 1.089452 2.156691 3.408993 3.888038 3.409888 8 H 2.157638 1.088191 2.163754 3.421718 3.893712 9 H 3.410102 3.894924 3.421252 2.161334 1.089415 10 H 2.159672 3.410194 3.889470 3.407305 2.158019 11 O 4.923986 4.209729 2.901484 2.397577 3.513602 12 S 4.899519 3.833327 2.692643 3.044328 4.316153 13 O 6.196886 5.019771 3.862213 4.244794 5.593089 14 C 4.300528 3.792157 2.497815 1.503425 2.538797 15 H 4.866987 4.617355 3.445117 2.195358 2.696996 16 H 4.844650 4.203549 2.879761 2.179822 3.260086 17 C 3.792403 2.519791 1.481064 2.483308 3.772000 18 H 4.430308 3.218070 2.155836 2.878736 4.194686 19 H 4.060997 2.672063 2.173823 3.432204 4.598087 6 7 8 9 10 6 C 0.000000 7 H 2.159491 0.000000 8 H 3.410159 2.482380 0.000000 9 H 2.158738 4.307724 4.983101 0.000000 10 H 1.088712 2.485898 4.307031 2.483930 0.000000 11 O 4.644426 5.973843 4.907433 3.810580 5.559578 12 S 5.096268 5.830446 4.177032 4.941473 6.120507 13 O 6.437831 7.113102 5.208568 6.158243 7.481717 14 C 3.814336 5.389843 4.660443 2.762886 4.693447 15 H 4.085748 5.938087 5.570453 2.466897 4.776995 16 H 4.469732 5.915943 4.966144 3.490100 5.365562 17 C 4.280443 4.672817 2.748622 4.642852 5.368870 18 H 4.822515 5.319752 3.436428 4.969208 5.894466 19 H 4.846029 4.752611 2.443419 5.553888 5.916052 11 12 13 14 15 11 O 0.000000 12 S 1.695621 0.000000 13 O 2.580954 1.459749 0.000000 14 C 1.431182 2.717006 3.608581 0.000000 15 H 1.992485 3.583409 4.432750 1.108930 0.000000 16 H 2.079524 3.072307 3.584500 1.106906 1.803821 17 C 2.724262 1.844427 2.634677 2.818382 3.912026 18 H 3.059297 2.460022 2.762604 2.912777 4.006708 19 H 3.689736 2.433772 2.990263 3.914193 4.998984 16 17 18 19 16 H 0.000000 17 C 2.883926 0.000000 18 H 2.545610 1.108419 0.000000 19 H 3.963949 1.104085 1.750545 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3382792 0.7066516 0.5804071 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2254073133 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.chk" B after Tr= -0.000255 -0.000177 -0.000174 Rot= 1.000000 -0.000196 -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) = -0.770866154671E-01 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.71D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.54D-04 Max=2.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.96D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000300544 0.000111650 0.000362320 2 6 -0.000225902 0.000021259 -0.000237157 3 6 -0.000049335 -0.000096730 -0.000478412 4 6 -0.000034180 -0.000074307 -0.000219413 5 6 -0.000106965 0.000022068 0.000299136 6 6 -0.000282637 0.000145047 0.000618897 7 1 -0.000028708 0.000018858 0.000054149 8 1 -0.000023466 0.000003581 -0.000038935 9 1 -0.000003687 0.000001299 0.000041391 10 1 -0.000014909 0.000014810 0.000095837 11 8 -0.000125174 -0.000252098 -0.000734107 12 16 0.001288382 0.000073200 0.000164034 13 8 -0.000101037 0.000542611 0.001388710 14 6 0.000052553 -0.000121930 -0.000377599 15 1 0.000004418 -0.000009680 -0.000029652 16 1 0.000016290 -0.000010555 -0.000036931 17 6 -0.000029935 -0.000312573 -0.000696002 18 1 -0.000020205 -0.000079030 -0.000071905 19 1 -0.000014957 0.000002520 -0.000104359 ------------------------------------------------------------------- Cartesian Forces: Max 0.001388710 RMS 0.000339054 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 = 0.014984756 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 9.68217 # 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 -2.933710 -1.089302 -0.242425 2 6 0 -1.667695 -1.560612 0.113216 3 6 0 -0.630231 -0.652390 0.367177 4 6 0 -0.874902 0.733951 0.276402 5 6 0 -2.145110 1.196821 -0.081377 6 6 0 -3.172386 0.285520 -0.342966 7 1 0 -3.737452 -1.796246 -0.445182 8 1 0 -1.487882 -2.631082 0.190254 9 1 0 -2.333700 2.266559 -0.164583 10 1 0 -4.158936 0.646891 -0.628272 11 8 0 1.355251 1.327961 -0.371337 12 16 0 1.905256 -0.271593 -0.473556 13 8 0 3.216406 -0.379946 0.159463 14 6 0 0.278295 1.670502 0.506858 15 1 0 0.059162 2.719843 0.223005 16 1 0 0.636422 1.647859 1.553963 17 6 0 0.742323 -1.106093 0.689560 18 1 0 1.017058 -0.874790 1.738419 19 1 0 0.879465 -2.198123 0.600517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396927 0.000000 3 C 2.422503 1.402033 0.000000 4 C 2.798593 2.433140 1.410690 0.000000 5 C 2.423672 2.805214 2.432209 1.398458 0.000000 6 C 1.399004 2.424954 2.801167 2.421393 1.397925 7 H 1.089441 2.156670 3.409276 3.888030 3.409745 8 H 2.157479 1.088198 2.163814 3.421493 3.893401 9 H 3.409966 3.894607 3.421233 2.161353 1.089416 10 H 2.159728 3.410155 3.889835 3.407477 2.158012 11 O 4.924933 4.209139 2.899885 2.397081 3.514798 12 S 4.913009 3.843417 2.698246 3.050055 4.326143 13 O 6.203921 5.024994 3.861863 4.241844 5.593752 14 C 4.300572 3.792352 2.498151 1.503363 2.538363 15 H 4.866569 4.616966 3.444996 2.195243 2.696490 16 H 4.844058 4.204639 2.881669 2.179791 3.258019 17 C 3.792373 2.519315 1.481108 2.484326 3.772933 18 H 4.424740 3.212404 2.154838 2.881849 4.195538 19 H 4.059598 2.670563 2.173228 3.432188 4.597682 6 7 8 9 10 6 C 0.000000 7 H 2.159513 0.000000 8 H 3.410051 2.482196 0.000000 9 H 2.158640 4.307625 4.982790 0.000000 10 H 1.088701 2.485979 4.306928 2.483912 0.000000 11 O 4.646180 5.975094 4.906405 3.812096 5.562027 12 S 5.109783 5.845129 4.185836 4.950397 6.135306 13 O 6.442977 7.122335 5.215256 6.157327 7.488031 14 C 3.814129 5.389893 4.660821 2.761998 4.693114 15 H 4.085236 5.937660 5.570172 2.466066 4.776417 16 H 4.467810 5.915168 4.968069 3.486806 5.362793 17 C 4.281080 4.672509 2.747492 4.643948 5.369542 18 H 4.819744 5.312492 3.428718 4.971626 5.891321 19 H 4.845219 4.750886 2.441332 5.553665 5.915194 11 12 13 14 15 11 O 0.000000 12 S 1.694558 0.000000 13 O 2.581200 1.459989 0.000000 14 C 1.431222 2.716606 3.599656 0.000000 15 H 1.992592 3.583567 4.425033 1.108921 0.000000 16 H 2.079863 3.066769 3.565522 1.106886 1.803837 17 C 2.725033 1.844354 2.632372 2.821025 3.914354 18 H 3.068804 2.458775 2.752291 2.922504 4.016893 19 H 3.688380 2.432570 2.993592 3.916177 5.000180 16 17 18 19 16 H 0.000000 17 C 2.888366 0.000000 18 H 2.557863 1.108642 0.000000 19 H 3.969850 1.104204 1.750704 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3453421 0.7051151 0.5791443 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1907762303 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.chk" B after Tr= -0.000232 -0.000172 -0.000182 Rot= 1.000000 -0.000203 -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) = -0.772593491260E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=8.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=6.11D-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 -0.000265259 0.000108624 0.000320653 2 6 -0.000203911 0.000022242 -0.000237370 3 6 -0.000042370 -0.000087035 -0.000442484 4 6 -0.000029792 -0.000067263 -0.000189320 5 6 -0.000093343 0.000023788 0.000307197 6 6 -0.000253335 0.000137300 0.000587294 7 1 -0.000025576 0.000017430 0.000047063 8 1 -0.000021503 0.000004240 -0.000039118 9 1 -0.000002776 0.000000852 0.000042616 10 1 -0.000011904 0.000013456 0.000090791 11 8 -0.000137226 -0.000259510 -0.000730334 12 16 0.001202115 0.000050303 0.000172912 13 8 -0.000138463 0.000534902 0.001314736 14 6 0.000058459 -0.000114873 -0.000362744 15 1 0.000004857 -0.000009279 -0.000028633 16 1 0.000017830 -0.000009500 -0.000036797 17 6 -0.000024700 -0.000295143 -0.000649634 18 1 -0.000018945 -0.000074660 -0.000069032 19 1 -0.000014158 0.000004126 -0.000097796 ------------------------------------------------------------------- Cartesian Forces: Max 0.001314736 RMS 0.000321427 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 = 0.015792778 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 9.95139 # 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 -2.939046 -1.087176 -0.236640 2 6 0 -1.670993 -1.560475 0.108739 3 6 0 -0.630838 -0.654029 0.358851 4 6 0 -0.874921 0.732623 0.273082 5 6 0 -2.147059 1.197593 -0.075416 6 6 0 -3.177183 0.288154 -0.331821 7 1 0 -3.744884 -1.792849 -0.435418 8 1 0 -1.491725 -2.631343 0.181495 9 1 0 -2.335009 2.267732 -0.154834 10 1 0 -4.165444 0.651227 -0.608882 11 8 0 1.353039 1.324369 -0.381955 12 16 0 1.913115 -0.271261 -0.472804 13 8 0 3.215888 -0.372331 0.178991 14 6 0 0.279520 1.668417 0.499951 15 1 0 0.060226 2.717792 0.216404 16 1 0 0.640820 1.645834 1.545940 17 6 0 0.741439 -1.111593 0.677159 18 1 0 1.014128 -0.890537 1.728991 19 1 0 0.876602 -2.203156 0.578478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396874 0.000000 3 C 2.422819 1.402186 0.000000 4 C 2.798590 2.432908 1.410581 0.000000 5 C 2.423511 2.804904 2.432287 1.398565 0.000000 6 C 1.399036 2.424898 2.801537 2.421544 1.397847 7 H 1.089431 2.156647 3.409554 3.888016 3.409602 8 H 2.157319 1.088204 2.163874 3.421272 3.893098 9 H 3.409833 3.894298 3.421222 2.161372 1.089417 10 H 2.159783 3.410116 3.890198 3.407643 2.158003 11 O 4.925309 4.208073 2.898037 2.396464 3.515782 12 S 4.925947 3.853063 2.703675 3.055695 4.335950 13 O 6.210231 5.029735 3.861218 4.238454 5.593799 14 C 4.300585 3.792531 2.498483 1.503301 2.537915 15 H 4.866073 4.616523 3.444857 2.195132 2.695974 16 H 4.843798 4.206001 2.883689 2.179814 3.256070 17 C 3.792307 2.518814 1.481157 2.485363 3.773874 18 H 4.419271 3.206854 2.153864 2.884931 4.196341 19 H 4.058201 2.669070 2.172649 3.432185 4.597303 6 7 8 9 10 6 C 0.000000 7 H 2.159534 0.000000 8 H 3.409944 2.482011 0.000000 9 H 2.158544 4.307527 4.982487 0.000000 10 H 1.088689 2.486055 4.306824 2.483896 0.000000 11 O 4.647490 5.975678 4.904876 3.813556 5.564015 12 S 5.122885 5.859144 4.194166 4.959248 6.149665 13 O 6.447366 7.130758 5.221567 6.155796 7.493496 14 C 3.813892 5.389908 4.661186 2.761102 4.692749 15 H 4.084668 5.937139 5.569830 2.465263 4.775780 16 H 4.466143 5.914788 4.970281 3.483525 5.360287 17 C 4.281697 4.672154 2.746332 4.645059 5.370189 18 H 4.816985 5.305377 3.421177 4.973950 5.888179 19 H 4.844423 4.749154 2.439244 5.553469 5.914351 11 12 13 14 15 11 O 0.000000 12 S 1.693510 0.000000 13 O 2.581407 1.460230 0.000000 14 C 1.431282 2.716106 3.590254 0.000000 15 H 1.992743 3.583663 4.416839 1.108908 0.000000 16 H 2.080234 3.060934 3.545775 1.106861 1.803844 17 C 2.725746 1.844288 2.630129 2.823690 3.916699 18 H 3.078435 2.457556 2.742041 2.932308 4.027144 19 H 3.686849 2.431413 2.997294 3.918130 5.001329 16 17 18 19 16 H 0.000000 17 C 2.892803 0.000000 18 H 2.570222 1.108863 0.000000 19 H 3.975713 1.104317 1.750875 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3520984 0.7036838 0.5779863 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1615967382 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.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) = -0.774230286506E-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=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=8.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.95D-04 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.58D-06 Max=6.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.00D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=1.01D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.26D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=5.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000234707 0.000105263 0.000285169 2 6 -0.000185012 0.000022922 -0.000234902 3 6 -0.000036291 -0.000078715 -0.000410003 4 6 -0.000025404 -0.000061310 -0.000164645 5 6 -0.000080340 0.000024328 0.000309900 6 6 -0.000226835 0.000129379 0.000556759 7 1 -0.000022830 0.000016201 0.000041115 8 1 -0.000019849 0.000004849 -0.000038827 9 1 -0.000001828 0.000000316 0.000043089 10 1 -0.000009165 0.000012137 0.000085974 11 8 -0.000142783 -0.000263203 -0.000716811 12 16 0.001120847 0.000032041 0.000180564 13 8 -0.000170974 0.000525365 0.001240304 14 6 0.000062652 -0.000108141 -0.000348384 15 1 0.000005167 -0.000008916 -0.000027773 16 1 0.000018687 -0.000008441 -0.000036477 17 6 -0.000020076 -0.000279124 -0.000606887 18 1 -0.000017866 -0.000070612 -0.000066441 19 1 -0.000013393 0.000005661 -0.000091723 ------------------------------------------------------------------- Cartesian Forces: Max 0.001240304 RMS 0.000304391 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 = 0.016683198 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 = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 10.22062 # 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 -2.944084 -1.085030 -0.231194 2 6 0 -1.674118 -1.560302 0.104079 3 6 0 -0.631383 -0.655627 0.350689 4 6 0 -0.874866 0.731331 0.270027 5 6 0 -2.148881 1.198391 -0.069117 6 6 0 -3.181723 0.290802 -0.320665 7 1 0 -3.751891 -1.789441 -0.426369 8 1 0 -1.495388 -2.631559 0.172366 9 1 0 -2.336218 2.268929 -0.144513 10 1 0 -4.171620 0.655563 -0.589504 11 8 0 1.350663 1.320556 -0.392916 12 16 0 1.920799 -0.271043 -0.471973 13 8 0 3.214902 -0.364448 0.198513 14 6 0 0.280879 1.666362 0.492956 15 1 0 0.061407 2.715739 0.209621 16 1 0 0.645637 1.643974 1.537718 17 6 0 0.740593 -1.117086 0.664905 18 1 0 1.011271 -0.906288 1.719590 19 1 0 0.873753 -2.208087 0.556574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396819 0.000000 3 C 2.423131 1.402337 0.000000 4 C 2.798581 2.432678 1.410476 0.000000 5 C 2.423351 2.804600 2.432370 1.398671 0.000000 6 C 1.399068 2.424843 2.801906 2.421688 1.397768 7 H 1.089422 2.156622 3.409828 3.887999 3.409459 8 H 2.157159 1.088210 2.163934 3.421055 3.892799 9 H 3.409701 3.893993 3.421216 2.161390 1.089418 10 H 2.159837 3.410077 3.890560 3.407803 2.157993 11 O 4.925226 4.206619 2.895989 2.395758 3.516615 12 S 4.938385 3.862312 2.708932 3.061219 4.345553 13 O 6.215867 5.034035 3.860292 4.234624 5.593234 14 C 4.300574 3.792703 2.498819 1.503238 2.537451 15 H 4.865505 4.616027 3.444701 2.195024 2.695443 16 H 4.843822 4.207609 2.885825 2.179882 3.254197 17 C 3.792211 2.518292 1.481213 2.486419 3.774822 18 H 4.413881 3.201394 2.152912 2.887999 4.197107 19 H 4.056811 2.667588 2.172085 3.432194 4.596945 6 7 8 9 10 6 C 0.000000 7 H 2.159554 0.000000 8 H 3.409839 2.481825 0.000000 9 H 2.158448 4.307429 4.982188 0.000000 10 H 1.088678 2.486128 4.306720 2.483881 0.000000 11 O 4.648455 5.975722 4.902934 3.814998 5.565650 12 S 5.135591 5.872566 4.202088 4.967986 6.163601 13 O 6.451024 7.138438 5.227553 6.153639 7.498139 14 C 3.813628 5.389895 4.661548 2.760190 4.692353 15 H 4.084044 5.936528 5.569434 2.464478 4.775085 16 H 4.464678 5.914747 4.972762 3.480220 5.357984 17 C 4.282296 4.671761 2.745147 4.646183 5.370815 18 H 4.814235 5.298378 3.413766 4.976200 5.885036 19 H 4.843643 4.747423 2.437165 5.553298 5.913525 11 12 13 14 15 11 O 0.000000 12 S 1.692481 0.000000 13 O 2.581552 1.460472 0.000000 14 C 1.431359 2.715505 3.580416 0.000000 15 H 1.992930 3.583682 4.408198 1.108891 0.000000 16 H 2.080627 3.054863 3.525386 1.106832 1.803843 17 C 2.726402 1.844226 2.627964 2.826391 3.919072 18 H 3.088155 2.456364 2.731896 2.942215 4.037490 19 H 3.685145 2.430299 3.001365 3.920064 5.002434 16 17 18 19 16 H 0.000000 17 C 2.897286 0.000000 18 H 2.582750 1.109082 0.000000 19 H 3.981589 1.104423 1.751056 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3585555 0.7023494 0.5769248 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1373090163 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.chk" B after Tr= -0.000194 -0.000164 -0.000198 Rot= 1.000000 -0.000213 -0.000113 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775779471747E-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=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.51D-06 Max=1.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.01D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.97D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.25D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.53D-09 Max=5.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000208123 0.000101516 0.000255122 2 6 -0.000168702 0.000023351 -0.000229964 3 6 -0.000031007 -0.000071530 -0.000380463 4 6 -0.000021228 -0.000056201 -0.000144633 5 6 -0.000068035 0.000023856 0.000307893 6 6 -0.000202819 0.000121269 0.000527033 7 1 -0.000020396 0.000015119 0.000036164 8 1 -0.000018445 0.000005396 -0.000038105 9 1 -0.000000878 -0.000000273 0.000042893 10 1 -0.000006649 0.000010843 0.000081337 11 8 -0.000142896 -0.000263316 -0.000695117 12 16 0.001044185 0.000018105 0.000186999 13 8 -0.000198973 0.000513251 0.001165669 14 6 0.000065194 -0.000101602 -0.000334255 15 1 0.000005346 -0.000008569 -0.000027020 16 1 0.000018962 -0.000007385 -0.000035928 17 6 -0.000015943 -0.000264190 -0.000567386 18 1 -0.000016937 -0.000066842 -0.000064156 19 1 -0.000012658 0.000007201 -0.000086085 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165669 RMS 0.000287750 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 = 0.017682901 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 10.48986 # 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 -2.948863 -1.082869 -0.226026 2 6 0 -1.677098 -1.560096 0.099271 3 6 0 -0.631870 -0.657194 0.342661 4 6 0 -0.874732 0.730062 0.267180 5 6 0 -2.150570 1.199203 -0.062541 6 6 0 -3.186025 0.293454 -0.309495 7 1 0 -3.758537 -1.786025 -0.417907 8 1 0 -1.498909 -2.631735 0.162937 9 1 0 -2.337308 2.270135 -0.133724 10 1 0 -4.177485 0.659889 -0.570127 11 8 0 1.348188 1.316553 -0.404123 12 16 0 1.928319 -0.270918 -0.471063 13 8 0 3.213460 -0.356317 0.218000 14 6 0 0.282351 1.664339 0.485868 15 1 0 0.062684 2.713681 0.202628 16 1 0 0.650775 1.642295 1.529319 17 6 0 0.739782 -1.122583 0.652764 18 1 0 1.008470 -0.922080 1.710190 19 1 0 0.870918 -2.212926 0.534742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396764 0.000000 3 C 2.423440 1.402488 0.000000 4 C 2.798569 2.432449 1.410375 0.000000 5 C 2.423190 2.804299 2.432457 1.398776 0.000000 6 C 1.399098 2.424789 2.802275 2.421829 1.397689 7 H 1.089413 2.156596 3.410099 3.887978 3.409315 8 H 2.156999 1.088216 2.163994 3.420839 3.892504 9 H 3.409568 3.893692 3.421216 2.161407 1.089419 10 H 2.159889 3.410039 3.890922 3.407959 2.157982 11 O 4.924793 4.204862 2.893784 2.394993 3.517350 12 S 4.950375 3.871213 2.714023 3.066604 4.354938 13 O 6.220873 5.037930 3.859097 4.230360 5.592063 14 C 4.300545 3.792872 2.499164 1.503176 2.536968 15 H 4.864868 4.615484 3.444533 2.194917 2.694893 16 H 4.844083 4.209435 2.888076 2.179985 3.252365 17 C 3.792090 2.517753 1.481276 2.487493 3.775776 18 H 4.408545 3.195997 2.151979 2.891072 4.197851 19 H 4.055431 2.666122 2.171536 3.432209 4.596603 6 7 8 9 10 6 C 0.000000 7 H 2.159573 0.000000 8 H 3.409734 2.481638 0.000000 9 H 2.158353 4.307330 4.981893 0.000000 10 H 1.088667 2.486199 4.306616 2.483867 0.000000 11 O 4.649169 5.975351 4.900663 3.816453 5.567030 12 S 5.147925 5.885466 4.209668 4.976578 6.177140 13 O 6.453980 7.145431 5.233257 6.150852 7.501992 14 C 3.813340 5.389861 4.661912 2.759256 4.691927 15 H 4.083366 5.935836 5.568987 2.463701 4.774332 16 H 4.463366 5.914989 4.975488 3.476856 5.355827 17 C 4.282880 4.671334 2.743940 4.647320 5.371422 18 H 4.811490 5.291460 3.406444 4.978402 5.881887 19 H 4.842877 4.745697 2.435101 5.553143 5.912713 11 12 13 14 15 11 O 0.000000 12 S 1.691478 0.000000 13 O 2.581622 1.460715 0.000000 14 C 1.431449 2.714802 3.570183 0.000000 15 H 1.993147 3.583614 4.399149 1.108872 0.000000 16 H 2.081031 3.048612 3.504477 1.106802 1.803836 17 C 2.727004 1.844164 2.625884 2.829140 3.921480 18 H 3.097936 2.455198 2.721892 2.952250 4.047964 19 H 3.683270 2.429226 3.005799 3.921988 5.003499 16 17 18 19 16 H 0.000000 17 C 2.901866 0.000000 18 H 2.595512 1.109299 0.000000 19 H 3.987528 1.104524 1.751251 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3647202 0.7011039 0.5759509 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1173563741 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.chk" B after Tr= -0.000179 -0.000161 -0.000206 Rot= 1.000000 -0.000217 -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) = -0.777242879525E-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 -0.000184818 0.000097336 0.000229774 2 6 -0.000154552 0.000023567 -0.000222831 3 6 -0.000026420 -0.000065254 -0.000353383 4 6 -0.000017414 -0.000051742 -0.000128547 5 6 -0.000056498 0.000022544 0.000301799 6 6 -0.000180985 0.000113018 0.000497893 7 1 -0.000018214 0.000014142 0.000032066 8 1 -0.000017244 0.000005876 -0.000037000 9 1 0.000000049 -0.000000887 0.000042114 10 1 -0.000004319 0.000009569 0.000076836 11 8 -0.000138565 -0.000260079 -0.000666752 12 16 0.000971687 0.000008020 0.000192271 13 8 -0.000222769 0.000498184 0.001091000 14 6 0.000066200 -0.000095173 -0.000320113 15 1 0.000005400 -0.000008223 -0.000026318 16 1 0.000018755 -0.000006346 -0.000035131 17 6 -0.000012210 -0.000250051 -0.000530684 18 1 -0.000016138 -0.000063302 -0.000062183 19 1 -0.000011946 0.000008800 -0.000080811 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091000 RMS 0.000271362 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 = 0.018821963 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 10.75910 # 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 -2.953418 -1.080697 -0.221073 2 6 0 -1.679957 -1.559864 0.094351 3 6 0 -0.632303 -0.658737 0.334738 4 6 0 -0.874516 0.728808 0.264486 5 6 0 -2.152122 1.200017 -0.055746 6 6 0 -3.190106 0.296101 -0.298308 7 1 0 -3.764879 -1.782604 -0.409908 8 1 0 -1.502323 -2.631873 0.153275 9 1 0 -2.338262 2.271335 -0.122563 10 1 0 -4.183061 0.664193 -0.550738 11 8 0 1.345669 1.312393 -0.415492 12 16 0 1.935684 -0.270866 -0.470075 13 8 0 3.211572 -0.347966 0.237434 14 6 0 0.283918 1.662351 0.478682 15 1 0 0.064038 2.711615 0.195401 16 1 0 0.656140 1.640813 1.520761 17 6 0 0.739001 -1.128096 0.640698 18 1 0 1.005710 -0.937955 1.700761 19 1 0 0.868094 -2.217680 0.512915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396709 0.000000 3 C 2.423747 1.402638 0.000000 4 C 2.798555 2.432222 1.410278 0.000000 5 C 2.423028 2.803999 2.432548 1.398879 0.000000 6 C 1.399128 2.424735 2.802644 2.421968 1.397609 7 H 1.089404 2.156570 3.410368 3.887955 3.409170 8 H 2.156839 1.088222 2.164054 3.420626 3.892211 9 H 3.409434 3.893393 3.421219 2.161423 1.089420 10 H 2.159941 3.410001 3.891284 3.408113 2.157971 11 O 4.924107 4.202882 2.891465 2.394194 3.518038 12 S 4.961970 3.879814 2.718957 3.071833 4.364095 13 O 6.225289 5.041450 3.857644 4.225670 5.590296 14 C 4.300502 3.793045 2.499526 1.503114 2.536465 15 H 4.864167 4.614896 3.444355 2.194808 2.694321 16 H 4.844535 4.211452 2.890444 2.180112 3.250540 17 C 3.791946 2.517196 1.481346 2.488587 3.776736 18 H 4.403239 3.190632 2.151063 2.894173 4.198588 19 H 4.054062 2.664673 2.171000 3.432229 4.596273 6 7 8 9 10 6 C 0.000000 7 H 2.159591 0.000000 8 H 3.409628 2.481450 0.000000 9 H 2.158257 4.307229 4.981599 0.000000 10 H 1.088657 2.486267 4.306511 2.483852 0.000000 11 O 4.649714 5.974675 4.898141 3.817949 5.568242 12 S 5.159911 5.897915 4.216968 4.984995 6.190306 13 O 6.456262 7.151790 5.238714 6.147438 7.505083 14 C 3.813029 5.389811 4.662286 2.758294 4.691474 15 H 4.082635 5.935066 5.568494 2.462924 4.773522 16 H 4.462160 5.915461 4.978436 3.473402 5.353762 17 C 4.283451 4.670877 2.742711 4.648467 5.372012 18 H 4.808746 5.284589 3.399162 4.980583 5.878731 19 H 4.842124 4.743979 2.433059 5.553000 5.911913 11 12 13 14 15 11 O 0.000000 12 S 1.690505 0.000000 13 O 2.581607 1.460959 0.000000 14 C 1.431549 2.714001 3.559597 0.000000 15 H 1.993388 3.583450 4.389735 1.108851 0.000000 16 H 2.081439 3.042233 3.483159 1.106772 1.803825 17 C 2.727557 1.844102 2.623896 2.831951 3.923933 18 H 3.107759 2.454056 2.712054 2.962441 4.058598 19 H 3.681227 2.428189 3.010582 3.923911 5.004525 16 17 18 19 16 H 0.000000 17 C 2.906585 0.000000 18 H 2.608571 1.109514 0.000000 19 H 3.993575 1.104620 1.751460 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3705984 0.6999396 0.5750566 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1012035816 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.chk" B after Tr= -0.000166 -0.000159 -0.000213 Rot= 1.000000 -0.000220 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778621562179E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.55D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.70D-04 Max=9.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.43D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=6.80D-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 -0.000164216 0.000092728 0.000208375 2 6 -0.000142170 0.000023606 -0.000213780 3 6 -0.000022446 -0.000059704 -0.000328316 4 6 -0.000014080 -0.000047764 -0.000115688 5 6 -0.000045758 0.000020567 0.000292225 6 6 -0.000161067 0.000104664 0.000469154 7 1 -0.000016231 0.000013235 0.000028687 8 1 -0.000016202 0.000006284 -0.000035562 9 1 0.000000934 -0.000001503 0.000040833 10 1 -0.000002150 0.000008313 0.000072433 11 8 -0.000130740 -0.000253801 -0.000633095 12 16 0.000902918 0.000001240 0.000196446 13 8 -0.000242635 0.000480051 0.001016429 14 6 0.000065836 -0.000088796 -0.000305765 15 1 0.000005340 -0.000007873 -0.000025620 16 1 0.000018156 -0.000005336 -0.000034085 17 6 -0.000008787 -0.000236470 -0.000496328 18 1 -0.000015447 -0.000059939 -0.000060513 19 1 -0.000011254 0.000010498 -0.000075830 ------------------------------------------------------------------- Cartesian Forces: Max 0.001016429 RMS 0.000255134 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 = 0.020134810 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 = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 11.02834 # 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 -2.957781 -1.078522 -0.216279 2 6 0 -1.682717 -1.559610 0.089348 3 6 0 -0.632688 -0.660263 0.326893 4 6 0 -0.874218 0.727562 0.261896 5 6 0 -2.153535 1.200821 -0.048783 6 6 0 -3.193982 0.298734 -0.287098 7 1 0 -3.770968 -1.779181 -0.402254 8 1 0 -1.505661 -2.631975 0.143441 9 1 0 -2.339070 2.272516 -0.111117 10 1 0 -4.188366 0.668467 -0.531326 11 8 0 1.343159 1.308107 -0.426950 12 16 0 1.942906 -0.270866 -0.469011 13 8 0 3.209246 -0.339424 0.256801 14 6 0 0.285562 1.660401 0.471392 15 1 0 0.065449 2.709542 0.187919 16 1 0 0.661654 1.639537 1.512065 17 6 0 0.738248 -1.133633 0.628667 18 1 0 1.002977 -0.953952 1.691273 19 1 0 0.865281 -2.222350 0.491023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396654 0.000000 3 C 2.424053 1.402788 0.000000 4 C 2.798540 2.431995 1.410183 0.000000 5 C 2.422865 2.803700 2.432640 1.398981 0.000000 6 C 1.399157 2.424681 2.803014 2.422105 1.397529 7 H 1.089396 2.156543 3.410636 3.887932 3.409024 8 H 2.156679 1.088228 2.164113 3.420415 3.891917 9 H 3.409298 3.893093 3.421225 2.161438 1.089421 10 H 2.159992 3.409962 3.891646 3.408266 2.157959 11 O 4.923257 4.200749 2.889070 2.393387 3.518719 12 S 4.973220 3.888158 2.723744 3.076893 4.373018 13 O 6.229149 5.044621 3.855945 4.220564 5.587947 14 C 4.300450 3.793225 2.499909 1.503053 2.535939 15 H 4.863407 4.614267 3.444168 2.194696 2.693725 16 H 4.845134 4.213637 2.892928 2.180257 3.248692 17 C 3.791781 2.516623 1.481423 2.489702 3.777701 18 H 4.397940 3.185269 2.150160 2.897321 4.199335 19 H 4.052705 2.663242 2.170476 3.432249 4.595948 6 7 8 9 10 6 C 0.000000 7 H 2.159608 0.000000 8 H 3.409523 2.481261 0.000000 9 H 2.158161 4.307127 4.981305 0.000000 10 H 1.088646 2.486336 4.306406 2.483836 0.000000 11 O 4.650165 5.973797 4.895443 3.819508 5.569363 12 S 5.171572 5.909977 4.224044 4.993216 6.203123 13 O 6.457894 7.157559 5.243948 6.143404 7.507440 14 C 3.812699 5.389752 4.662673 2.757299 4.690993 15 H 4.081853 5.934226 5.567959 2.462139 4.772656 16 H 4.461016 5.916112 4.981586 3.469830 5.351739 17 C 4.284009 4.670392 2.741459 4.649626 5.372586 18 H 4.806001 5.277728 3.391874 4.982769 5.875563 19 H 4.841379 4.742272 2.431043 5.552860 5.911123 11 12 13 14 15 11 O 0.000000 12 S 1.689563 0.000000 13 O 2.581503 1.461205 0.000000 14 C 1.431656 2.713105 3.548701 0.000000 15 H 1.993646 3.583188 4.380000 1.108829 0.000000 16 H 2.081843 3.035772 3.461532 1.106743 1.803810 17 C 2.728065 1.844035 2.622000 2.834835 3.926438 18 H 3.117612 2.452937 2.702402 2.972817 4.069425 19 H 3.679018 2.427187 3.015700 3.925840 5.005513 16 17 18 19 16 H 0.000000 17 C 2.911483 0.000000 18 H 2.621985 1.109729 0.000000 19 H 3.999770 1.104712 1.751683 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3761943 0.6988496 0.5742341 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0883506738 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.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) = -0.779916066946E-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=9.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.72D-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 -0.000145787 0.000087695 0.000190250 2 6 -0.000131252 0.000023486 -0.000203102 3 6 -0.000018997 -0.000054702 -0.000304853 4 6 -0.000011264 -0.000044139 -0.000105407 5 6 -0.000035865 0.000018086 0.000279739 6 6 -0.000142828 0.000096280 0.000440642 7 1 -0.000014410 0.000012371 0.000025893 8 1 -0.000015282 0.000006619 -0.000033844 9 1 0.000001760 -0.000002099 0.000039142 10 1 -0.000000118 0.000007076 0.000068095 11 8 -0.000120290 -0.000244835 -0.000595417 12 16 0.000837436 -0.000002793 0.000199554 13 8 -0.000258754 0.000458925 0.000942103 14 6 0.000064267 -0.000082453 -0.000291048 15 1 0.000005182 -0.000007514 -0.000024886 16 1 0.000017251 -0.000004368 -0.000032802 17 6 -0.000005625 -0.000223251 -0.000463857 18 1 -0.000014845 -0.000056707 -0.000059133 19 1 -0.000010580 0.000012322 -0.000071068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000942103 RMS 0.000239012 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 = 0.021657663 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 11.29759 # 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 -2.961980 -1.076348 -0.211591 2 6 0 -1.685397 -1.559338 0.084293 3 6 0 -0.633028 -0.661776 0.319101 4 6 0 -0.873835 0.726316 0.259366 5 6 0 -2.154808 1.201607 -0.041699 6 6 0 -3.197667 0.301344 -0.275863 7 1 0 -3.776845 -1.775762 -0.394838 8 1 0 -1.508947 -2.632044 0.133492 9 1 0 -2.339723 2.273666 -0.099464 10 1 0 -4.193417 0.672701 -0.511877 11 8 0 1.340699 1.303727 -0.438434 12 16 0 1.949997 -0.270899 -0.467871 13 8 0 3.206492 -0.330724 0.276093 14 6 0 0.287267 1.658492 0.463996 15 1 0 0.066900 2.707460 0.180169 16 1 0 0.667243 1.638476 1.503245 17 6 0 0.737520 -1.139203 0.616634 18 1 0 1.000261 -0.970113 1.681691 19 1 0 0.862476 -2.226939 0.468996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396599 0.000000 3 C 2.424360 1.402937 0.000000 4 C 2.798526 2.431768 1.410091 0.000000 5 C 2.422699 2.803398 2.432733 1.399083 0.000000 6 C 1.399184 2.424626 2.803383 2.422244 1.397448 7 H 1.089388 2.156516 3.410903 3.887910 3.408877 8 H 2.156519 1.088234 2.164172 3.420204 3.891621 9 H 3.409160 3.892792 3.421232 2.161453 1.089422 10 H 2.160043 3.409924 3.892008 3.408418 2.157947 11 O 4.922322 4.198528 2.886635 2.392590 3.519431 12 S 4.984169 3.896287 2.728393 3.081776 4.381703 13 O 6.232482 5.047461 3.854006 4.215055 5.585031 14 C 4.300392 3.793416 2.500316 1.502992 2.535390 15 H 4.862591 4.613600 3.443974 2.194581 2.693103 16 H 4.845843 4.215965 2.895525 2.180412 3.246795 17 C 3.791597 2.516034 1.481507 2.490837 3.778672 18 H 4.392625 3.179879 2.149269 2.900537 4.200108 19 H 4.051361 2.661832 2.169962 3.432265 4.595623 6 7 8 9 10 6 C 0.000000 7 H 2.159624 0.000000 8 H 3.409416 2.481071 0.000000 9 H 2.158063 4.307022 4.981009 0.000000 10 H 1.088635 2.486403 4.306300 2.483819 0.000000 11 O 4.650587 5.972806 4.892634 3.821150 5.570460 12 S 5.182931 5.921712 4.230949 5.001223 6.215614 13 O 6.458902 7.162771 5.248978 6.138762 7.509089 14 C 3.812349 5.389685 4.663080 2.756267 4.690485 15 H 4.081024 5.933321 5.567385 2.461342 4.771737 16 H 4.459897 5.916897 4.984914 3.466120 5.349716 17 C 4.284557 4.669880 2.740185 4.650796 5.373144 18 H 4.803251 5.270844 3.384533 4.984989 5.872382 19 H 4.840640 4.740578 2.429058 5.552718 5.910337 11 12 13 14 15 11 O 0.000000 12 S 1.688656 0.000000 13 O 2.581310 1.461452 0.000000 14 C 1.431766 2.712120 3.537536 0.000000 15 H 1.993916 3.582825 4.369989 1.108808 0.000000 16 H 2.082239 3.029269 3.439686 1.106717 1.803793 17 C 2.728535 1.843964 2.620197 2.837802 3.929002 18 H 3.127487 2.451838 2.692950 2.983404 4.080475 19 H 3.676647 2.426214 3.021134 3.927781 5.006462 16 17 18 19 16 H 0.000000 17 C 2.916594 0.000000 18 H 2.635807 1.109942 0.000000 19 H 4.006148 1.104799 1.751921 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3815102 0.6978277 0.5734763 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0783399876 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.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) = -0.781126658870E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.49D-03 Max=7.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=9.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=7.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.55D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.99D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.81D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.19D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.47D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000129138 0.000082288 0.000174731 2 6 -0.000121475 0.000023239 -0.000191091 3 6 -0.000016004 -0.000050135 -0.000282639 4 6 -0.000009033 -0.000040746 -0.000097117 5 6 -0.000026790 0.000015256 0.000264904 6 6 -0.000126071 0.000087910 0.000412233 7 1 -0.000012713 0.000011532 0.000023578 8 1 -0.000014454 0.000006883 -0.000031891 9 1 0.000002516 -0.000002662 0.000037105 10 1 0.000001788 0.000005861 0.000063798 11 8 -0.000108023 -0.000233573 -0.000554832 12 16 0.000774844 -0.000004615 0.000201595 13 8 -0.000271283 0.000435012 0.000868179 14 6 0.000061691 -0.000076138 -0.000275848 15 1 0.000004941 -0.000007148 -0.000024084 16 1 0.000016119 -0.000003452 -0.000031306 17 6 -0.000002677 -0.000210245 -0.000432838 18 1 -0.000014315 -0.000053560 -0.000058020 19 1 -0.000009922 0.000014293 -0.000066457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000868179 RMS 0.000222975 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 = 0.023436921 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 11.56684 # 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 -2.966037 -1.074182 -0.206959 2 6 0 -1.688015 -1.559051 0.079212 3 6 0 -0.633327 -0.663282 0.311341 4 6 0 -0.873371 0.725067 0.256857 5 6 0 -2.155943 1.202367 -0.034535 6 6 0 -3.201174 0.303925 -0.264597 7 1 0 -3.782548 -1.772352 -0.387563 8 1 0 -1.512202 -2.632083 0.123480 9 1 0 -2.340215 2.274778 -0.087676 10 1 0 -4.198229 0.676886 -0.492383 11 8 0 1.338326 1.299280 -0.449893 12 16 0 1.956966 -0.270949 -0.466654 13 8 0 3.203316 -0.321897 0.295305 14 6 0 0.289018 1.656626 0.456490 15 1 0 0.068371 2.705372 0.172138 16 1 0 0.672847 1.637638 1.494318 17 6 0 0.736813 -1.144812 0.604562 18 1 0 0.997552 -0.986474 1.671982 19 1 0 0.859680 -2.231445 0.446767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396544 0.000000 3 C 2.424667 1.403087 0.000000 4 C 2.798513 2.431543 1.410001 0.000000 5 C 2.422532 2.803093 2.432825 1.399185 0.000000 6 C 1.399211 2.424570 2.803753 2.422384 1.397367 7 H 1.089380 2.156489 3.411172 3.887890 3.408728 8 H 2.156359 1.088240 2.164230 3.419993 3.891322 9 H 3.409019 3.892488 3.421239 2.161467 1.089424 10 H 2.160093 3.409884 3.892370 3.408572 2.157935 11 O 4.921370 4.196278 2.884189 2.391824 3.520204 12 S 4.994856 3.904236 2.732914 3.086474 4.390149 13 O 6.235312 5.049986 3.851834 4.209155 5.581562 14 C 4.300333 3.793624 2.500753 1.502932 2.534817 15 H 4.861725 4.612898 3.443775 2.194461 2.692454 16 H 4.846627 4.218414 2.898234 2.180570 3.244828 17 C 3.791393 2.515428 1.481598 2.491995 3.779648 18 H 4.387272 3.174434 2.148387 2.903843 4.200924 19 H 4.050028 2.660443 2.169457 3.432272 4.595291 6 7 8 9 10 6 C 0.000000 7 H 2.159639 0.000000 8 H 3.409307 2.480881 0.000000 9 H 2.157965 4.306915 4.980710 0.000000 10 H 1.088625 2.486472 4.306193 2.483800 0.000000 11 O 4.651035 5.971780 4.889774 3.822887 5.571590 12 S 5.194008 5.933168 4.237729 5.009003 6.227798 13 O 6.459306 7.167455 5.253817 6.133525 7.510052 14 C 3.811983 5.389617 4.663509 2.755195 4.689951 15 H 4.080148 5.932356 5.566777 2.460529 4.770767 16 H 4.458768 5.917774 4.988402 3.462253 5.347654 17 C 4.285093 4.669341 2.738884 4.651977 5.373687 18 H 4.800497 5.263904 3.377093 4.987268 5.869189 19 H 4.839904 4.738898 2.427108 5.552567 5.909554 11 12 13 14 15 11 O 0.000000 12 S 1.687784 0.000000 13 O 2.581032 1.461699 0.000000 14 C 1.431878 2.711050 3.526140 0.000000 15 H 1.994192 3.582364 4.359749 1.108787 0.000000 16 H 2.082621 3.022760 3.417702 1.106694 1.803776 17 C 2.728971 1.843885 2.618485 2.840862 3.931630 18 H 3.137380 2.450758 2.683709 2.994230 4.091776 19 H 3.674115 2.425267 3.026870 3.929738 5.007369 16 17 18 19 16 H 0.000000 17 C 2.921949 0.000000 18 H 2.650087 1.110154 0.000000 19 H 4.012739 1.104883 1.752174 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3865464 0.6968685 0.5727773 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0707601815 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.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) = -0.782253493566E-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=7.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.97D-07 Max=4.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.76D-08 Max=1.07D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.18D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.45D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000113909 0.000076549 0.000161235 2 6 -0.000112613 0.000022885 -0.000178020 3 6 -0.000013394 -0.000045895 -0.000261368 4 6 -0.000007382 -0.000037503 -0.000090285 5 6 -0.000018562 0.000012208 0.000248216 6 6 -0.000110624 0.000079633 0.000383851 7 1 -0.000011111 0.000010707 0.000021634 8 1 -0.000013691 0.000007077 -0.000029757 9 1 0.000003194 -0.000003180 0.000034798 10 1 0.000003580 0.000004673 0.000059520 11 8 -0.000094640 -0.000220423 -0.000512340 12 16 0.000714823 -0.000004746 0.000202639 13 8 -0.000280407 0.000408626 0.000794782 14 6 0.000058294 -0.000069866 -0.000260098 15 1 0.000004635 -0.000006775 -0.000023190 16 1 0.000014825 -0.000002601 -0.000029629 17 6 0.000000102 -0.000197333 -0.000402900 18 1 -0.000013841 -0.000050457 -0.000057152 19 1 -0.000009277 0.000016420 -0.000061935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000794782 RMS 0.000207029 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 = 0.025536235 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 11.83609 # 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 -2.969973 -1.072029 -0.202341 2 6 0 -1.690582 -1.558754 0.074130 3 6 0 -0.633589 -0.664783 0.303593 4 6 0 -0.872824 0.723811 0.254337 5 6 0 -2.156941 1.203094 -0.027329 6 6 0 -3.204513 0.306469 -0.253297 7 1 0 -3.788104 -1.768957 -0.380343 8 1 0 -1.515444 -2.632096 0.113456 9 1 0 -2.340542 2.275842 -0.075815 10 1 0 -4.202811 0.681013 -0.472838 11 8 0 1.336072 1.294795 -0.461285 12 16 0 1.963824 -0.270999 -0.465362 13 8 0 3.199723 -0.312977 0.314434 14 6 0 0.290802 1.654807 0.448876 15 1 0 0.069847 2.703278 0.163822 16 1 0 0.678412 1.637027 1.485299 17 6 0 0.736127 -1.150463 0.592417 18 1 0 0.994843 -1.003070 1.662114 19 1 0 0.856890 -2.235862 0.424273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396488 0.000000 3 C 2.424976 1.403237 0.000000 4 C 2.798504 2.431318 1.409912 0.000000 5 C 2.422361 2.802783 2.432915 1.399287 0.000000 6 C 1.399236 2.424511 2.804124 2.422528 1.397286 7 H 1.089372 2.156462 3.411442 3.887874 3.408577 8 H 2.156198 1.088247 2.164288 3.419783 3.891018 9 H 3.408875 3.892179 3.421245 2.161481 1.089425 10 H 2.160142 3.409843 3.892732 3.408728 2.157923 11 O 4.920460 4.194049 2.881761 2.391100 3.521061 12 S 5.005315 3.912039 2.737318 3.090985 4.398355 13 O 6.237657 5.052207 3.849437 4.202878 5.577556 14 C 4.300275 3.793850 2.501220 1.502873 2.534218 15 H 4.860814 4.612165 3.443572 2.194336 2.691778 16 H 4.847455 4.220965 2.901052 2.180726 3.242772 17 C 3.791169 2.514804 1.481697 2.493176 3.780629 18 H 4.381862 3.168909 2.147512 2.907256 4.201800 19 H 4.048708 2.659077 2.168958 3.432266 4.594948 6 7 8 9 10 6 C 0.000000 7 H 2.159655 0.000000 8 H 3.409197 2.480691 0.000000 9 H 2.157864 4.306805 4.980408 0.000000 10 H 1.088614 2.486542 4.306085 2.483778 0.000000 11 O 4.651555 5.970788 4.886915 3.824727 5.572799 12 S 5.204820 5.944390 4.244422 5.016544 6.239694 13 O 6.459124 7.171633 5.258470 6.127710 7.510349 14 C 3.811599 5.389549 4.663965 2.754080 4.689391 15 H 4.079229 5.931338 5.566138 2.459696 4.769748 16 H 4.457602 5.918708 4.992031 3.458214 5.345522 17 C 4.285619 4.668775 2.737556 4.653170 5.374215 18 H 4.797738 5.256881 3.369512 4.989635 5.865984 19 H 4.839168 4.737233 2.425197 5.552399 5.908769 11 12 13 14 15 11 O 0.000000 12 S 1.686950 0.000000 13 O 2.580672 1.461948 0.000000 14 C 1.431988 2.709901 3.514552 0.000000 15 H 1.994470 3.581807 4.349323 1.108768 0.000000 16 H 2.082985 3.016277 3.395652 1.106676 1.803758 17 C 2.729379 1.843799 2.616862 2.844022 3.934329 18 H 3.147292 2.449695 2.674690 3.005318 4.103354 19 H 3.671426 2.424343 3.032889 3.931713 5.008230 16 17 18 19 16 H 0.000000 17 C 2.927571 0.000000 18 H 2.664865 1.110365 0.000000 19 H 4.019565 1.104964 1.752443 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3913016 0.6959677 0.5721315 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0652484885 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.chk" B after Tr= -0.000134 -0.000156 -0.000244 Rot= 1.000000 -0.000226 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783296745181E-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=7.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.37D-04 Max=9.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.58D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.96D-07 Max=4.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.71D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.16D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.43D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099858 0.000070565 0.000149248 2 6 -0.000104411 0.000022455 -0.000164158 3 6 -0.000011113 -0.000041939 -0.000240777 4 6 -0.000006314 -0.000034324 -0.000084477 5 6 -0.000011158 0.000009065 0.000230174 6 6 -0.000096356 0.000071482 0.000355435 7 1 -0.000009581 0.000009891 0.000019967 8 1 -0.000012971 0.000007206 -0.000027488 9 1 0.000003787 -0.000003645 0.000032285 10 1 0.000005266 0.000003519 0.000055240 11 8 -0.000080764 -0.000205778 -0.000468779 12 16 0.000657056 -0.000003684 0.000202681 13 8 -0.000286237 0.000380151 0.000722092 14 6 0.000054266 -0.000063664 -0.000243781 15 1 0.000004282 -0.000006398 -0.000022188 16 1 0.000013426 -0.000001823 -0.000027804 17 6 0.000002739 -0.000184415 -0.000373720 18 1 -0.000013416 -0.000047371 -0.000056505 19 1 -0.000008643 0.000018708 -0.000057442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000722092 RMS 0.000191196 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 = 0.028035599 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 12.10534 # 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 -2.973801 -1.069894 -0.197699 2 6 0 -1.693110 -1.558450 0.069072 3 6 0 -0.633816 -0.666280 0.295842 4 6 0 -0.872198 0.722545 0.251776 5 6 0 -2.157803 1.203783 -0.020113 6 6 0 -3.207692 0.308969 -0.241964 7 1 0 -3.793536 -1.765582 -0.373102 8 1 0 -1.518686 -2.632083 0.103462 9 1 0 -2.340703 2.276854 -0.063937 10 1 0 -4.207174 0.685076 -0.453239 11 8 0 1.333963 1.290296 -0.472573 12 16 0 1.970579 -0.271036 -0.463993 13 8 0 3.195720 -0.303996 0.333479 14 6 0 0.292606 1.653040 0.441151 15 1 0 0.071312 2.701181 0.155217 16 1 0 0.683895 1.636648 1.476201 17 6 0 0.735458 -1.156161 0.580168 18 1 0 0.992129 -1.019935 1.652055 19 1 0 0.854107 -2.240183 0.401455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396432 0.000000 3 C 2.425287 1.403388 0.000000 4 C 2.798499 2.431093 1.409823 0.000000 5 C 2.422189 2.802467 2.433002 1.399390 0.000000 6 C 1.399260 2.424449 2.804494 2.422675 1.397204 7 H 1.089365 2.156435 3.411713 3.887861 3.408425 8 H 2.156036 1.088254 2.164345 3.419572 3.890709 9 H 3.408728 3.891866 3.421248 2.161494 1.089428 10 H 2.160192 3.409800 3.893093 3.408887 2.157911 11 O 4.919642 4.191885 2.879375 2.390433 3.522020 12 S 5.015574 3.919721 2.741612 3.095305 4.406320 13 O 6.239530 5.054129 3.846818 4.196239 5.573026 14 C 4.300222 3.794097 2.501722 1.502815 2.533593 15 H 4.859863 4.611405 3.443366 2.194205 2.691076 16 H 4.848303 4.223601 2.903977 2.180877 3.240612 17 C 3.790926 2.514160 1.481801 2.494381 3.781618 18 H 4.376378 3.163280 2.146644 2.910797 4.202754 19 H 4.047399 2.657735 2.168465 3.432243 4.594586 6 7 8 9 10 6 C 0.000000 7 H 2.159670 0.000000 8 H 3.409083 2.480500 0.000000 9 H 2.157761 4.306692 4.980100 0.000000 10 H 1.088604 2.486613 4.305976 2.483753 0.000000 11 O 4.652183 5.969885 4.884105 3.826676 5.574124 12 S 5.215381 5.955414 4.251061 5.023837 6.251312 13 O 6.458370 7.175318 5.262939 6.121331 7.509995 14 C 3.811201 5.389485 4.664450 2.752920 4.688806 15 H 4.078271 5.930274 5.565472 2.458841 4.768683 16 H 4.456374 5.919669 4.995782 3.453994 5.343293 17 C 4.286134 4.668181 2.736195 4.654377 5.374728 18 H 4.794976 5.249747 3.361749 4.992115 5.862771 19 H 4.838427 4.735586 2.423331 5.552209 5.907978 11 12 13 14 15 11 O 0.000000 12 S 1.686153 0.000000 13 O 2.580237 1.462196 0.000000 14 C 1.432096 2.708681 3.502807 0.000000 15 H 1.994744 3.581160 4.338754 1.108751 0.000000 16 H 2.083330 3.009845 3.373599 1.106663 1.803742 17 C 2.729765 1.843703 2.615325 2.847289 3.937100 18 H 3.157223 2.448647 2.665900 3.016690 4.115232 19 H 3.668578 2.423438 3.039176 3.933707 5.009040 16 17 18 19 16 H 0.000000 17 C 2.933481 0.000000 18 H 2.680180 1.110576 0.000000 19 H 4.026645 1.105043 1.752728 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3957723 0.6951214 0.5715343 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0614899733 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.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) = -0.784256696567E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.39D-03 Max=7.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.29D-04 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.96D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.94D-07 Max=4.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.66D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.14D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.40D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086727 0.000064371 0.000138300 2 6 -0.000096762 0.000021954 -0.000149774 3 6 -0.000009117 -0.000038162 -0.000220693 4 6 -0.000005779 -0.000031194 -0.000079299 5 6 -0.000004605 0.000005911 0.000211185 6 6 -0.000083135 0.000063576 0.000326984 7 1 -0.000008109 0.000009079 0.000018499 8 1 -0.000012276 0.000007273 -0.000025120 9 1 0.000004290 -0.000004052 0.000029619 10 1 0.000006840 0.000002405 0.000050967 11 8 -0.000066894 -0.000190076 -0.000424911 12 16 0.000601358 -0.000001806 0.000201816 13 8 -0.000288950 0.000350007 0.000650223 14 6 0.000049746 -0.000057554 -0.000226876 15 1 0.000003901 -0.000006021 -0.000021072 16 1 0.000011980 -0.000001124 -0.000025861 17 6 0.000005292 -0.000171487 -0.000344999 18 1 -0.000013026 -0.000044255 -0.000056055 19 1 -0.000008028 0.000021155 -0.000052932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000650223 RMS 0.000175516 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 = 0.031038898 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 12.37459 # 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 -2.977533 -1.067783 -0.193000 2 6 0 -1.695607 -1.558140 0.064059 3 6 0 -0.634011 -0.667774 0.288076 4 6 0 -0.871495 0.721268 0.249153 5 6 0 -2.158530 1.204430 -0.012915 6 6 0 -3.210717 0.311421 -0.230597 7 1 0 -3.798863 -1.762236 -0.365774 8 1 0 -1.521938 -2.632049 0.093539 9 1 0 -2.340696 2.277808 -0.052093 10 1 0 -4.211324 0.689067 -0.433588 11 8 0 1.332018 1.285805 -0.483729 12 16 0 1.977238 -0.271048 -0.462548 13 8 0 3.191309 -0.294985 0.352439 14 6 0 0.294419 1.651327 0.433319 15 1 0 0.072754 2.699084 0.146325 16 1 0 0.689258 1.636503 1.467036 17 6 0 0.734807 -1.161905 0.567788 18 1 0 0.989407 -1.037098 1.641774 19 1 0 0.851329 -2.244400 0.378261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396375 0.000000 3 C 2.425601 1.403540 0.000000 4 C 2.798500 2.430869 1.409735 0.000000 5 C 2.422014 2.802145 2.433085 1.399494 0.000000 6 C 1.399283 2.424384 2.804864 2.422828 1.397122 7 H 1.089357 2.156408 3.411988 3.887854 3.408271 8 H 2.155874 1.088261 2.164403 3.419361 3.890393 9 H 3.408577 3.891546 3.421248 2.161507 1.089430 10 H 2.160242 3.409754 3.893454 3.409050 2.157899 11 O 4.918956 4.189822 2.877050 2.389830 3.523097 12 S 5.025654 3.927304 2.745805 3.099434 4.414044 13 O 6.240940 5.055756 3.843980 4.189250 5.567989 14 C 4.300175 3.794369 2.502260 1.502759 2.532943 15 H 4.858876 4.610620 3.443158 2.194067 2.690348 16 H 4.849148 4.226307 2.907005 2.181019 3.238339 17 C 3.790663 2.513495 1.481913 2.495612 3.782612 18 H 4.370807 3.157526 2.145782 2.914481 4.203802 19 H 4.046103 2.656418 2.167975 3.432197 4.594202 6 7 8 9 10 6 C 0.000000 7 H 2.159685 0.000000 8 H 3.408967 2.480309 0.000000 9 H 2.157656 4.306577 4.979786 0.000000 10 H 1.088593 2.486686 4.305865 2.483724 0.000000 11 O 4.652950 5.969121 4.881381 3.828734 5.575594 12 S 5.225701 5.966268 4.257675 5.030874 6.262664 13 O 6.457058 7.178521 5.267219 6.114407 7.509005 14 C 3.810789 5.389427 4.664967 2.751714 4.688197 15 H 4.077277 5.929168 5.564783 2.457962 4.767576 16 H 4.455065 5.920629 4.999642 3.449586 5.340946 17 C 4.286638 4.667558 2.734800 4.655598 5.375226 18 H 4.792214 5.242481 3.353767 4.994734 5.859554 19 H 4.837679 4.733957 2.421515 5.551989 5.907180 11 12 13 14 15 11 O 0.000000 12 S 1.685393 0.000000 13 O 2.579735 1.462445 0.000000 14 C 1.432199 2.707395 3.490937 0.000000 15 H 1.995011 3.580429 4.328084 1.108735 0.000000 16 H 2.083653 3.003487 3.351601 1.106656 1.803727 17 C 2.730134 1.843598 2.613872 2.850667 3.939946 18 H 3.167178 2.447613 2.657346 3.028366 4.127429 19 H 3.665574 2.422550 3.045717 3.935717 5.009790 16 17 18 19 16 H 0.000000 17 C 2.939695 0.000000 18 H 2.696064 1.110785 0.000000 19 H 4.033993 1.105121 1.753028 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3999542 0.6943267 0.5709821 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592151542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.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) = -0.785133800196E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.35D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.36D-03 Max=7.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.22D-04 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.92D-07 Max=4.48D-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 -0.000074369 0.000058063 0.000128010 2 6 -0.000089498 0.000021405 -0.000135091 3 6 -0.000007365 -0.000034563 -0.000200942 4 6 -0.000005738 -0.000028061 -0.000074419 5 6 0.000001121 0.000002836 0.000191612 6 6 -0.000070895 0.000055936 0.000298532 7 1 -0.000006674 0.000008278 0.000017152 8 1 -0.000011594 0.000007289 -0.000022701 9 1 0.000004701 -0.000004398 0.000026875 10 1 0.000008311 0.000001340 0.000046694 11 8 -0.000053472 -0.000173635 -0.000381303 12 16 0.000547571 0.000000438 0.000200002 13 8 -0.000288674 0.000318656 0.000579378 14 6 0.000044908 -0.000051582 -0.000209463 15 1 0.000003504 -0.000005651 -0.000019835 16 1 0.000010520 -0.000000514 -0.000023841 17 6 0.000007735 -0.000158506 -0.000316517 18 1 -0.000012668 -0.000041091 -0.000055787 19 1 -0.000007424 0.000023763 -0.000048355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579378 RMS 0.000160036 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 = 0.034688764 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 12.64384 # 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 -2.981178 -1.065702 -0.188216 2 6 0 -1.698078 -1.557829 0.059112 3 6 0 -0.634176 -0.669264 0.280286 4 6 0 -0.870718 0.719981 0.246450 5 6 0 -2.159126 1.205031 -0.005760 6 6 0 -3.213593 0.313818 -0.219198 7 1 0 -3.804095 -1.758925 -0.358305 8 1 0 -1.525205 -2.631997 0.083727 9 1 0 -2.340521 2.278701 -0.040325 10 1 0 -4.215264 0.692979 -0.413888 11 8 0 1.330254 1.281343 -0.494731 12 16 0 1.983807 -0.271025 -0.461027 13 8 0 3.186494 -0.285973 0.371312 14 6 0 0.296233 1.649674 0.425382 15 1 0 0.074160 2.696989 0.137147 16 1 0 0.694473 1.636595 1.457816 17 6 0 0.734172 -1.167696 0.555251 18 1 0 0.986676 -1.054581 1.631241 19 1 0 0.848556 -2.248498 0.354642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396318 0.000000 3 C 2.425917 1.403693 0.000000 4 C 2.798507 2.430646 1.409645 0.000000 5 C 2.421836 2.801815 2.433163 1.399599 0.000000 6 C 1.399305 2.424315 2.805233 2.422986 1.397039 7 H 1.089350 2.156382 3.412265 3.887854 3.408115 8 H 2.155710 1.088268 2.164460 3.419150 3.890070 9 H 3.408423 3.891218 3.421243 2.161520 1.089434 10 H 2.160291 3.409705 3.893813 3.409218 2.157886 11 O 4.918436 4.187892 2.874805 2.389300 3.524300 12 S 5.035574 3.934804 2.749904 3.103373 4.421527 13 O 6.241893 5.057088 3.840927 4.181926 5.562458 14 C 4.300138 3.794668 2.502836 1.502704 2.532267 15 H 4.857859 4.609815 3.442948 2.193924 2.689596 16 H 4.849973 4.229068 2.910132 2.181149 3.235943 17 C 3.790378 2.512807 1.482030 2.496869 3.783615 18 H 4.365135 3.151627 2.144926 2.918326 4.204960 19 H 4.044819 2.655129 2.167487 3.432124 4.593790 6 7 8 9 10 6 C 0.000000 7 H 2.159701 0.000000 8 H 3.408848 2.480118 0.000000 9 H 2.157548 4.306459 4.979466 0.000000 10 H 1.088583 2.486762 4.305752 2.483692 0.000000 11 O 4.653877 5.968533 4.878780 3.830901 5.577229 12 S 5.235789 5.976973 4.264283 5.037649 6.273755 13 O 6.455198 7.181245 5.271304 6.106955 7.507391 14 C 3.810364 5.389379 4.665519 2.750460 4.687563 15 H 4.076249 5.928027 5.564073 2.457060 4.766430 16 H 4.453661 5.921568 5.003595 3.444983 5.338465 17 C 4.287133 4.666905 2.733367 4.656834 5.375710 18 H 4.789457 5.235062 3.345532 4.997513 5.856338 19 H 4.836922 4.732350 2.419754 5.551734 5.906370 11 12 13 14 15 11 O 0.000000 12 S 1.684670 0.000000 13 O 2.579174 1.462692 0.000000 14 C 1.432297 2.706050 3.478975 0.000000 15 H 1.995269 3.579619 4.317352 1.108723 0.000000 16 H 2.083953 2.997224 3.329705 1.106655 1.803715 17 C 2.730489 1.843482 2.612500 2.854160 3.942870 18 H 3.177160 2.446592 2.649034 3.040362 4.139962 19 H 3.662410 2.421675 3.052497 3.937742 5.010473 16 17 18 19 16 H 0.000000 17 C 2.946227 0.000000 18 H 2.712543 1.110994 0.000000 19 H 4.041619 1.105197 1.753345 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4038417 0.6935814 0.5704717 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0581989508 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.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) = -0.785928716555E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.44D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.32D-03 Max=7.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.14D-04 Max=9.17D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.62D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.90D-07 Max=4.51D-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 -0.000062676 0.000051711 0.000118076 2 6 -0.000082520 0.000020831 -0.000120357 3 6 -0.000005801 -0.000031113 -0.000181439 4 6 -0.000006157 -0.000024922 -0.000069616 5 6 0.000006038 -0.000000088 0.000171819 6 6 -0.000059561 0.000048617 0.000270112 7 1 -0.000005272 0.000007492 0.000015876 8 1 -0.000010911 0.000007250 -0.000020269 9 1 0.000005021 -0.000004685 0.000024100 10 1 0.000009671 0.000000329 0.000042423 11 8 -0.000040844 -0.000156811 -0.000338465 12 16 0.000495533 0.000002743 0.000197246 13 8 -0.000285498 0.000286545 0.000509755 14 6 0.000039889 -0.000045789 -0.000191593 15 1 0.000003106 -0.000005291 -0.000018483 16 1 0.000009079 0.000000008 -0.000021771 17 6 0.000010076 -0.000145488 -0.000288062 18 1 -0.000012335 -0.000037859 -0.000055675 19 1 -0.000006837 0.000026518 -0.000043678 ------------------------------------------------------------------- Cartesian Forces: Max 0.000509755 RMS 0.000144807 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 = 0.039164661 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 12.91309 # 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 -2.984739 -1.063656 -0.183324 2 6 0 -1.700528 -1.557518 0.054248 3 6 0 -0.634312 -0.670751 0.272467 4 6 0 -0.869868 0.718683 0.243651 5 6 0 -2.159592 1.205585 0.001331 6 6 0 -3.216323 0.316158 -0.207772 7 1 0 -3.809240 -1.755657 -0.350650 8 1 0 -1.528492 -2.631927 0.074058 9 1 0 -2.340182 2.279531 -0.028670 10 1 0 -4.218999 0.696807 -0.394149 11 8 0 1.328684 1.276929 -0.505561 12 16 0 1.990288 -0.270958 -0.459428 13 8 0 3.181280 -0.276991 0.390097 14 6 0 0.298039 1.648083 0.417342 15 1 0 0.075519 2.694901 0.127689 16 1 0 0.699514 1.636928 1.448551 17 6 0 0.733552 -1.173533 0.542537 18 1 0 0.983934 -1.072408 1.620429 19 1 0 0.845788 -2.252466 0.330559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396259 0.000000 3 C 2.426237 1.403848 0.000000 4 C 2.798521 2.430424 1.409555 0.000000 5 C 2.421656 2.801477 2.433234 1.399707 0.000000 6 C 1.399326 2.424242 2.805601 2.423151 1.396955 7 H 1.089342 2.156356 3.412545 3.887861 3.407959 8 H 2.155545 1.088276 2.164517 3.418938 3.889739 9 H 3.408265 3.890884 3.421234 2.161533 1.089438 10 H 2.160341 3.409653 3.894171 3.409390 2.157873 11 O 4.918109 4.186120 2.872654 2.388847 3.525635 12 S 5.045345 3.942236 2.753912 3.107122 4.428768 13 O 6.242391 5.058122 3.837660 4.174281 5.556446 14 C 4.300112 3.794994 2.503449 1.502651 2.531565 15 H 4.856816 4.608992 3.442737 2.193774 2.688820 16 H 4.850762 4.231875 2.913357 2.181265 3.233418 17 C 3.790071 2.512095 1.482154 2.498154 3.784625 18 H 4.359355 3.145567 2.144074 2.922347 4.206244 19 H 4.043549 2.653870 2.167001 3.432019 4.593344 6 7 8 9 10 6 C 0.000000 7 H 2.159718 0.000000 8 H 3.408725 2.479927 0.000000 9 H 2.157438 4.306338 4.979138 0.000000 10 H 1.088572 2.486840 4.305637 2.483656 0.000000 11 O 4.654981 5.968153 4.876328 3.833172 5.579045 12 S 5.245649 5.987545 4.270902 5.044157 6.284590 13 O 6.452798 7.183491 5.275184 6.098993 7.505162 14 C 3.809926 5.389342 4.666106 2.749157 4.686905 15 H 4.075191 5.926857 5.563347 2.456133 4.765248 16 H 4.452148 5.922468 5.007631 3.440185 5.335835 17 C 4.287617 4.666221 2.731892 4.658087 5.376180 18 H 4.786710 5.227476 3.337012 5.000477 5.853133 19 H 4.836153 4.730767 2.418055 5.551436 5.905546 11 12 13 14 15 11 O 0.000000 12 S 1.683984 0.000000 13 O 2.578563 1.462939 0.000000 14 C 1.432387 2.704653 3.466948 0.000000 15 H 1.995513 3.578738 4.306594 1.108713 0.000000 16 H 2.084228 2.991072 3.307956 1.106661 1.803705 17 C 2.730834 1.843356 2.611206 2.857772 3.945870 18 H 3.187173 2.445583 2.640973 3.052694 4.152844 19 H 3.659087 2.420813 3.059505 3.939776 5.011079 16 17 18 19 16 H 0.000000 17 C 2.953084 0.000000 18 H 2.729641 1.111201 0.000000 19 H 4.049528 1.105273 1.753677 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4074286 0.6928837 0.5700006 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582556763 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.chk" B after Tr= -0.000121 -0.000161 -0.000278 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) = -0.786642335360E-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=9.53D-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 -0.000051572 0.000045396 0.000108231 2 6 -0.000075747 0.000020248 -0.000105780 3 6 -0.000004405 -0.000027817 -0.000162120 4 6 -0.000006985 -0.000021761 -0.000064702 5 6 0.000010172 -0.000002816 0.000152106 6 6 -0.000049091 0.000041666 0.000241813 7 1 -0.000003899 0.000006725 0.000014627 8 1 -0.000010221 0.000007169 -0.000017856 9 1 0.000005250 -0.000004913 0.000021334 10 1 0.000010918 -0.000000620 0.000038166 11 8 -0.000029272 -0.000139916 -0.000296799 12 16 0.000445195 0.000004830 0.000193600 13 8 -0.000279586 0.000254120 0.000441518 14 6 0.000034801 -0.000040216 -0.000173350 15 1 0.000002718 -0.000004945 -0.000017021 16 1 0.000007685 0.000000438 -0.000019682 17 6 0.000012329 -0.000132455 -0.000259513 18 1 -0.000012023 -0.000034541 -0.000055699 19 1 -0.000006267 0.000029409 -0.000038872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445195 RMS 0.000129893 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 = 0.044737340 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 13.18234 # 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 -2.988221 -1.061648 -0.178307 2 6 0 -1.702958 -1.557209 0.049485 3 6 0 -0.634422 -0.672232 0.264615 4 6 0 -0.868950 0.717376 0.240748 5 6 0 -2.159931 1.206089 0.008339 6 6 0 -3.218909 0.318435 -0.196321 7 1 0 -3.814302 -1.752439 -0.342774 8 1 0 -1.531800 -2.631844 0.064564 9 1 0 -2.339680 2.280297 -0.017161 10 1 0 -4.222529 0.700544 -0.374379 11 8 0 1.327316 1.272579 -0.516206 12 16 0 1.996685 -0.270840 -0.457752 13 8 0 3.175670 -0.268064 0.408791 14 6 0 0.299832 1.646558 0.409204 15 1 0 0.076824 2.692823 0.117956 16 1 0 0.704364 1.637502 1.439251 17 6 0 0.732949 -1.179411 0.529629 18 1 0 0.981185 -1.090594 1.609313 19 1 0 0.843025 -2.256285 0.305978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396199 0.000000 3 C 2.426560 1.404006 0.000000 4 C 2.798543 2.430203 1.409462 0.000000 5 C 2.421473 2.801130 2.433299 1.399816 0.000000 6 C 1.399347 2.424164 2.805968 2.423322 1.396871 7 H 1.089335 2.156329 3.412829 3.887876 3.407801 8 H 2.155379 1.088284 2.164575 3.418725 3.889400 9 H 3.408104 3.890541 3.421218 2.161547 1.089442 10 H 2.160390 3.409597 3.894527 3.409568 2.157860 11 O 4.917993 4.184527 2.870608 2.388476 3.527104 12 S 5.054974 3.949606 2.757835 3.110682 4.435766 13 O 6.242436 5.058853 3.834180 4.166327 5.549966 14 C 4.300098 3.795351 2.504102 1.502601 2.530838 15 H 4.855752 4.608154 3.442525 2.193617 2.688023 16 H 4.851504 4.234716 2.916674 2.181366 3.230760 17 C 3.789742 2.511356 1.482284 2.499467 3.785645 18 H 4.353459 3.139333 2.143228 2.926555 4.207669 19 H 4.042293 2.652644 2.166514 3.431876 4.592860 6 7 8 9 10 6 C 0.000000 7 H 2.159736 0.000000 8 H 3.408598 2.479736 0.000000 9 H 2.157324 4.306216 4.978803 0.000000 10 H 1.088561 2.486921 4.305520 2.483615 0.000000 11 O 4.656273 5.968002 4.874049 3.835545 5.581050 12 S 5.255285 5.997993 4.277541 5.050395 6.295170 13 O 6.449867 7.185257 5.278846 6.090539 7.502326 14 C 3.809476 5.389318 4.666731 2.747805 4.686224 15 H 4.074106 5.925663 5.562607 2.455183 4.764032 16 H 4.450517 5.923314 5.011737 3.435189 5.333049 17 C 4.288092 4.665505 2.730372 4.659357 5.376637 18 H 4.783981 5.219710 3.328182 5.003646 5.849945 19 H 4.835369 4.729210 2.416427 5.551091 5.904707 11 12 13 14 15 11 O 0.000000 12 S 1.683335 0.000000 13 O 2.577908 1.463184 0.000000 14 C 1.432469 2.703210 3.454884 0.000000 15 H 1.995742 3.577794 4.295845 1.108705 0.000000 16 H 2.084478 2.985044 3.286393 1.106673 1.803699 17 C 2.731172 1.843218 2.609989 2.861503 3.948946 18 H 3.197221 2.444585 2.633168 3.065373 4.166085 19 H 3.655599 2.419960 3.066729 3.941814 5.011595 16 17 18 19 16 H 0.000000 17 C 2.960275 0.000000 18 H 2.747373 1.111407 0.000000 19 H 4.057722 1.105348 1.754025 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4107083 0.6922325 0.5695669 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592371765 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.chk" B after Tr= -0.000120 -0.000162 -0.000287 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) = -0.787275785104E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.25D-03 Max=7.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.99D-04 Max=9.10D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.69D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.86D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.43D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.29D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041000 0.000039173 0.000098287 2 6 -0.000069154 0.000019663 -0.000091551 3 6 -0.000003140 -0.000024653 -0.000142967 4 6 -0.000008157 -0.000018602 -0.000059534 5 6 0.000013535 -0.000005311 0.000132714 6 6 -0.000039447 0.000035136 0.000213736 7 1 -0.000002553 0.000005983 0.000013368 8 1 -0.000009523 0.000007049 -0.000015499 9 1 0.000005392 -0.000005085 0.000018611 10 1 0.000012047 -0.000001504 0.000033938 11 8 -0.000018940 -0.000123221 -0.000256631 12 16 0.000396529 0.000006484 0.000189094 13 8 -0.000271079 0.000221799 0.000374857 14 6 0.000029739 -0.000034910 -0.000154826 15 1 0.000002349 -0.000004619 -0.000015461 16 1 0.000006359 0.000000775 -0.000017600 17 6 0.000014488 -0.000119451 -0.000230781 18 1 -0.000011731 -0.000031125 -0.000055842 19 1 -0.000005713 0.000032419 -0.000033916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396529 RMS 0.000115361 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 = 0.051790351 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 13.45159 # 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 -2.991623 -1.059685 -0.173150 2 6 0 -1.705367 -1.556904 0.044837 3 6 0 -0.634505 -0.673706 0.256729 4 6 0 -0.867966 0.716061 0.237734 5 6 0 -2.160146 1.206543 0.015252 6 6 0 -3.221352 0.320647 -0.184853 7 1 0 -3.819280 -1.749277 -0.334649 8 1 0 -1.535127 -2.631748 0.055271 9 1 0 -2.339019 2.280999 -0.005823 10 1 0 -4.225855 0.704188 -0.354591 11 8 0 1.326156 1.268306 -0.526657 12 16 0 2.002999 -0.270668 -0.455999 13 8 0 3.169665 -0.259216 0.427392 14 6 0 0.301604 1.645105 0.400972 15 1 0 0.078065 2.690758 0.107953 16 1 0 0.709008 1.638320 1.429924 17 6 0 0.732361 -1.185328 0.516513 18 1 0 0.978430 -1.109154 1.597867 19 1 0 0.840266 -2.259939 0.280869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396137 0.000000 3 C 2.426887 1.404166 0.000000 4 C 2.798574 2.429984 1.409368 0.000000 5 C 2.421289 2.800774 2.433357 1.399928 0.000000 6 C 1.399367 2.424080 2.806334 2.423501 1.396786 7 H 1.089327 2.156303 3.413117 3.887900 3.407642 8 H 2.155212 1.088293 2.164633 3.418512 3.889053 9 H 3.407940 3.890190 3.421196 2.161561 1.089447 10 H 2.160440 3.409537 3.894881 3.409752 2.157846 11 O 4.918102 4.183127 2.868675 2.388188 3.528709 12 S 5.064465 3.956921 2.761675 3.114056 4.442523 13 O 6.242025 5.059277 3.830489 4.158077 5.543032 14 C 4.300099 3.795738 2.504794 1.502552 2.530085 15 H 4.854670 4.607303 3.442311 2.193455 2.687206 16 H 4.852190 4.237585 2.920082 2.181450 3.227968 17 C 3.789390 2.510590 1.482420 2.500809 3.786675 18 H 4.347444 3.132914 2.142388 2.930964 4.209249 19 H 4.041054 2.651456 2.166026 3.431690 4.592333 6 7 8 9 10 6 C 0.000000 7 H 2.159754 0.000000 8 H 3.408468 2.479546 0.000000 9 H 2.157207 4.306090 4.978460 0.000000 10 H 1.088550 2.487004 4.305401 2.483570 0.000000 11 O 4.657759 5.968097 4.871961 3.838011 5.583249 12 S 5.264696 6.008323 4.284208 5.056361 6.305494 13 O 6.446409 7.186539 5.282278 6.081610 7.498892 14 C 3.809015 5.389308 4.667394 2.746404 4.685519 15 H 4.072998 5.924449 5.561855 2.454210 4.762787 16 H 4.448764 5.924096 5.015904 3.429997 5.330101 17 C 4.288557 4.664756 2.728805 4.660647 5.377081 18 H 4.781275 5.211755 3.319016 5.007038 5.846784 19 H 4.834569 4.727685 2.414877 5.550690 5.903850 11 12 13 14 15 11 O 0.000000 12 S 1.682721 0.000000 13 O 2.577219 1.463428 0.000000 14 C 1.432543 2.701727 3.442806 0.000000 15 H 1.995954 3.576794 4.285135 1.108701 0.000000 16 H 2.084703 2.979153 3.265049 1.106692 1.803696 17 C 2.731504 1.843069 2.608846 2.865354 3.952096 18 H 3.207308 2.443597 2.625627 3.078407 4.179692 19 H 3.651944 2.419116 3.074160 3.943849 5.012010 16 17 18 19 16 H 0.000000 17 C 2.967803 0.000000 18 H 2.765755 1.111611 0.000000 19 H 4.066199 1.105423 1.754389 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4136745 0.6916270 0.5691693 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0610293376 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.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) = -0.787830436370E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-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=4.21D-03 Max=7.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.91D-04 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.82D-05 Max=6.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.84D-07 Max=4.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.37D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.05D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.25D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030954 0.000033116 0.000088103 2 6 -0.000062699 0.000019093 -0.000077831 3 6 -0.000001990 -0.000021643 -0.000123991 4 6 -0.000009631 -0.000015444 -0.000054036 5 6 0.000016174 -0.000007548 0.000113863 6 6 -0.000030615 0.000029041 0.000185992 7 1 -0.000001239 0.000005274 0.000012077 8 1 -0.000008813 0.000006896 -0.000013223 9 1 0.000005450 -0.000005204 0.000015966 10 1 0.000013057 -0.000002319 0.000029757 11 8 -0.000009970 -0.000106961 -0.000218200 12 16 0.000349564 0.000007544 0.000183770 13 8 -0.000260152 0.000189963 0.000309953 14 6 0.000024784 -0.000029905 -0.000136130 15 1 0.000002008 -0.000004317 -0.000013813 16 1 0.000005115 0.000001020 -0.000015550 17 6 0.000016548 -0.000106533 -0.000201825 18 1 -0.000011457 -0.000027602 -0.000056087 19 1 -0.000005179 0.000035529 -0.000028796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349564 RMS 0.000101292 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 = 0.060899328 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 13.72084 # 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 -2.994944 -1.057770 -0.167842 2 6 0 -1.707755 -1.556605 0.040318 3 6 0 -0.634563 -0.675170 0.248811 4 6 0 -0.866919 0.714741 0.234605 5 6 0 -2.160239 1.206947 0.022056 6 6 0 -3.223652 0.322791 -0.173374 7 1 0 -3.824171 -1.746177 -0.326256 8 1 0 -1.538470 -2.631644 0.046204 9 1 0 -2.338204 2.281636 0.005322 10 1 0 -4.228977 0.707733 -0.334799 11 8 0 1.325208 1.264121 -0.536906 12 16 0 2.009230 -0.270437 -0.454167 13 8 0 3.163271 -0.250470 0.445897 14 6 0 0.303352 1.643726 0.392649 15 1 0 0.079238 2.688708 0.097689 16 1 0 0.713438 1.639383 1.420577 17 6 0 0.731789 -1.191278 0.503177 18 1 0 0.975672 -1.128094 1.586071 19 1 0 0.837512 -2.263408 0.255212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396074 0.000000 3 C 2.427216 1.404328 0.000000 4 C 2.798615 2.429766 1.409271 0.000000 5 C 2.421102 2.800410 2.433408 1.400043 0.000000 6 C 1.399387 2.423991 2.806697 2.423687 1.396700 7 H 1.089320 2.156277 3.413408 3.887932 3.407482 8 H 2.155043 1.088302 2.164691 3.418298 3.888696 9 H 3.407774 3.889830 3.421167 2.161576 1.089453 10 H 2.160489 3.409472 3.895233 3.409942 2.157832 11 O 4.918444 4.181931 2.866862 2.387984 3.530446 12 S 5.073818 3.964180 2.765434 3.117245 4.449037 13 O 6.241155 5.059386 3.826586 4.149544 5.535655 14 C 4.300114 3.796156 2.505525 1.502506 2.529307 15 H 4.853575 4.606443 3.442096 2.193287 2.686372 16 H 4.852814 4.240475 2.923576 2.181518 3.225040 17 C 3.789014 2.509797 1.482561 2.502181 3.787716 18 H 4.341306 3.126300 2.141555 2.935582 4.210997 19 H 4.039833 2.650308 2.165535 3.431454 4.591757 6 7 8 9 10 6 C 0.000000 7 H 2.159774 0.000000 8 H 3.408333 2.479356 0.000000 9 H 2.157087 4.305963 4.978108 0.000000 10 H 1.088539 2.487090 4.305279 2.483521 0.000000 11 O 4.659440 5.968447 4.870077 3.840565 5.585641 12 S 5.273881 6.018533 4.290903 5.062054 6.315560 13 O 6.442431 7.187330 5.285463 6.072224 7.494864 14 C 3.808544 5.389314 4.668096 2.744954 4.684791 15 H 4.071869 5.923220 5.561095 2.453216 4.761515 16 H 4.446883 5.924807 5.020125 3.424611 5.326987 17 C 4.289014 4.663973 2.727188 4.661958 5.377514 18 H 4.778601 5.203605 3.309495 5.010669 5.843661 19 H 4.833752 4.726195 2.413415 5.550229 5.902974 11 12 13 14 15 11 O 0.000000 12 S 1.682141 0.000000 13 O 2.576503 1.463668 0.000000 14 C 1.432607 2.700211 3.430737 0.000000 15 H 1.996146 3.575745 4.274492 1.108700 0.000000 16 H 2.084903 2.973408 3.243953 1.106718 1.803697 17 C 2.731832 1.842909 2.607778 2.869325 3.955318 18 H 3.217437 2.442619 2.618361 3.091805 4.193668 19 H 3.648117 2.418279 3.081791 3.945873 5.012309 16 17 18 19 16 H 0.000000 17 C 2.975668 0.000000 18 H 2.784795 1.111813 0.000000 19 H 4.074953 1.105498 1.754768 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4163208 0.6910668 0.5688069 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0635486433 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.chk" B after Tr= -0.000116 -0.000166 -0.000305 Rot= 1.000000 -0.000226 -0.000116 0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788307898315E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.18D-03 Max=7.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.84D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.80D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.83D-07 Max=4.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.31D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.03D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.22D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021441 0.000027292 0.000077601 2 6 -0.000056371 0.000018544 -0.000064764 3 6 -0.000000942 -0.000018804 -0.000105230 4 6 -0.000011357 -0.000012301 -0.000048178 5 6 0.000018135 -0.000009513 0.000095730 6 6 -0.000022584 0.000023397 0.000158698 7 1 0.000000038 0.000004602 0.000010736 8 1 -0.000008095 0.000006718 -0.000011051 9 1 0.000005430 -0.000005274 0.000013423 10 1 0.000013943 -0.000003061 0.000025642 11 8 -0.000002432 -0.000091324 -0.000181687 12 16 0.000304345 0.000007904 0.000177674 13 8 -0.000246975 0.000158954 0.000246989 14 6 0.000020003 -0.000025242 -0.000117369 15 1 0.000001700 -0.000004042 -0.000012091 16 1 0.000003962 0.000001170 -0.000013549 17 6 0.000018506 -0.000093768 -0.000172649 18 1 -0.000011202 -0.000023970 -0.000056418 19 1 -0.000004665 0.000038718 -0.000023504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304345 RMS 0.000087782 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 = 0.072953428 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 13.99009 # 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 -2.998180 -1.055905 -0.162378 2 6 0 -1.710119 -1.556312 0.035940 3 6 0 -0.634594 -0.676622 0.240863 4 6 0 -0.865812 0.713417 0.231360 5 6 0 -2.160214 1.207302 0.028743 6 6 0 -3.225808 0.324865 -0.161890 7 1 0 -3.828970 -1.743147 -0.317582 8 1 0 -1.541824 -2.631532 0.037383 9 1 0 -2.337240 2.282210 0.016258 10 1 0 -4.231894 0.711177 -0.315019 11 8 0 1.324470 1.260033 -0.546951 12 16 0 2.015377 -0.270146 -0.452256 13 8 0 3.156491 -0.241845 0.464301 14 6 0 0.305071 1.642425 0.384242 15 1 0 0.080337 2.686677 0.087170 16 1 0 0.717647 1.640693 1.411215 17 6 0 0.731234 -1.197256 0.489615 18 1 0 0.972914 -1.147422 1.573902 19 1 0 0.834763 -2.266671 0.228991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396008 0.000000 3 C 2.427550 1.404493 0.000000 4 C 2.798665 2.429550 1.409171 0.000000 5 C 2.420914 2.800036 2.433450 1.400161 0.000000 6 C 1.399407 2.423897 2.807059 2.423881 1.396613 7 H 1.089312 2.156250 3.413704 3.887975 3.407321 8 H 2.154873 1.088312 2.164749 3.418084 3.888332 9 H 3.407604 3.889463 3.421131 2.161592 1.089459 10 H 2.160539 3.409403 3.895582 3.410138 2.157817 11 O 4.919022 4.180944 2.865174 2.387864 3.532312 12 S 5.083031 3.971383 2.769113 3.120253 4.455308 13 O 6.239824 5.059171 3.822471 4.140738 5.527846 14 C 4.300145 3.796607 2.506294 1.502463 2.528505 15 H 4.852470 4.605574 3.441879 2.193113 2.685523 16 H 4.853371 4.243380 2.927154 2.181569 3.221977 17 C 3.788615 2.508973 1.482708 2.503582 3.788769 18 H 4.335047 3.119485 2.140731 2.940418 4.212924 19 H 4.038635 2.649208 2.165042 3.431164 4.591129 6 7 8 9 10 6 C 0.000000 7 H 2.159796 0.000000 8 H 3.408195 2.479166 0.000000 9 H 2.156963 4.305834 4.977749 0.000000 10 H 1.088529 2.487179 4.305156 2.483466 0.000000 11 O 4.661314 5.969058 4.868405 3.843198 5.588222 12 S 5.282838 6.028620 4.297624 5.067475 6.325364 13 O 6.437936 7.187623 5.288386 6.062399 7.490249 14 C 3.808062 5.389337 4.668837 2.743455 4.684041 15 H 4.070723 5.921980 5.560326 2.452203 4.760220 16 H 4.444874 5.925440 5.024393 3.419033 5.323706 17 C 4.289463 4.663156 2.725519 4.663291 5.377936 18 H 4.775969 5.195257 3.299603 5.014554 5.840586 19 H 4.832917 4.724746 2.412053 5.549700 5.902079 11 12 13 14 15 11 O 0.000000 12 S 1.681597 0.000000 13 O 2.575766 1.463905 0.000000 14 C 1.432661 2.698667 3.418696 0.000000 15 H 1.996319 3.574656 4.263941 1.108702 0.000000 16 H 2.085079 2.967817 3.223129 1.106750 1.803703 17 C 2.732154 1.842736 2.606784 2.873413 3.958606 18 H 3.227608 2.441651 2.611378 3.105568 4.208015 19 H 3.644111 2.417450 3.089614 3.947874 5.012478 16 17 18 19 16 H 0.000000 17 C 2.983871 0.000000 18 H 2.804499 1.112013 0.000000 19 H 4.083977 1.105573 1.755161 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186419 0.6905517 0.5684790 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0667381499 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\exoIRC.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) = -0.788710012312E-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=9.85D-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=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=5.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012469 0.000021745 0.000066752 2 6 -0.000050191 0.000018021 -0.000052466 3 6 0.000000015 -0.000016142 -0.000086736 4 6 -0.000013280 -0.000009200 -0.000041946 5 6 0.000019454 -0.000011201 0.000078440 6 6 -0.000015347 0.000018217 0.000131966 7 1 0.000001273 0.000003973 0.000009329 8 1 -0.000007370 0.000006519 -0.000009006 9 1 0.000005341 -0.000005301 0.000010993 10 1 0.000014706 -0.000003731 0.000021634 11 8 0.000003679 -0.000076502 -0.000147212 12 16 0.000260877 0.000007548 0.000170844 13 8 -0.000231711 0.000129061 0.000186171 14 6 0.000015454 -0.000020956 -0.000098667 15 1 0.000001430 -0.000003796 -0.000010309 16 1 0.000002904 0.000001227 -0.000011615 17 6 0.000020371 -0.000081219 -0.000143315 18 1 -0.000010969 -0.000020226 -0.000056819 19 1 -0.000004169 0.000041963 -0.000018040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260877 RMS 0.000074953 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 = 0.089411824 at pt 380 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 = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 14.25934 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001356 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 -14.25934 2 -0.07510 -13.99009 3 -0.07506 -13.72084 4 -0.07500 -13.45159 5 -0.07494 -13.18234 6 -0.07487 -12.91309 7 -0.07479 -12.64384 8 -0.07470 -12.37459 9 -0.07460 -12.10534 10 -0.07450 -11.83609 11 -0.07438 -11.56684 12 -0.07426 -11.29759 13 -0.07413 -11.02834 14 -0.07400 -10.75910 15 -0.07385 -10.48986 16 -0.07370 -10.22062 17 -0.07353 -9.95139 18 -0.07336 -9.68217 19 -0.07318 -9.41295 20 -0.07298 -9.14374 21 -0.07278 -8.87455 22 -0.07257 -8.60536 23 -0.07234 -8.33618 24 -0.07209 -8.06701 25 -0.07183 -7.79787 26 -0.07155 -7.52875 27 -0.07125 -7.25969 28 -0.07092 -6.99070 29 -0.07056 -6.72181 30 -0.07014 -6.45299 31 -0.06967 -6.18420 32 -0.06911 -5.91536 33 -0.06845 -5.64647 34 -0.06767 -5.37758 35 -0.06674 -5.10878 36 -0.06563 -4.84025 37 -0.06426 -4.57202 38 -0.06253 -4.30382 39 -0.06030 -4.03567 40 -0.05741 -3.76763 41 -0.05367 -3.49918 42 -0.04898 -3.23028 43 -0.04346 -2.96118 44 -0.03734 -2.69199 45 -0.03090 -2.42277 46 -0.02446 -2.15354 47 -0.01834 -1.88431 48 -0.01286 -1.61509 49 -0.00829 -1.34586 50 -0.00479 -1.07665 51 -0.00238 -0.80745 52 -0.00092 -0.53828 53 -0.00020 -0.26917 54 0.00000 0.00000 55 -0.00015 0.26917 56 -0.00050 0.53833 57 -0.00098 0.80752 58 -0.00151 1.07672 59 -0.00207 1.34593 60 -0.00262 1.61515 61 -0.00315 1.88436 62 -0.00365 2.15358 63 -0.00411 2.42280 64 -0.00455 2.69203 65 -0.00494 2.96126 66 -0.00531 3.23049 67 -0.00564 3.49972 68 -0.00595 3.76896 69 -0.00623 4.03820 70 -0.00649 4.30744 71 -0.00673 4.57669 72 -0.00695 4.84593 73 -0.00716 5.11518 74 -0.00734 5.38442 75 -0.00752 5.65367 76 -0.00768 5.92292 77 -0.00784 6.19217 78 -0.00798 6.46142 79 -0.00811 6.73068 80 -0.00823 6.99993 81 -0.00835 7.26918 82 -0.00846 7.53842 83 -0.00856 7.80767 84 -0.00865 8.07691 85 -0.00874 8.34615 86 -0.00882 8.61538 87 -0.00890 8.88462 88 -0.00897 9.15384 89 -0.00904 9.42307 90 -0.00910 9.69230 91 -0.00917 9.96153 92 -0.00922 10.23075 93 -0.00928 10.49998 94 -0.00933 10.76922 95 -0.00938 11.03845 96 -0.00943 11.30768 97 -0.00948 11.57691 98 -0.00952 11.84614 99 -0.00956 12.11536 -------------------------------------------------------------------------- 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 -2.998180 -1.055905 -0.162378 2 6 0 -1.710119 -1.556312 0.035940 3 6 0 -0.634594 -0.676622 0.240863 4 6 0 -0.865812 0.713417 0.231360 5 6 0 -2.160214 1.207302 0.028743 6 6 0 -3.225808 0.324865 -0.161890 7 1 0 -3.828970 -1.743147 -0.317582 8 1 0 -1.541824 -2.631532 0.037383 9 1 0 -2.337240 2.282210 0.016258 10 1 0 -4.231894 0.711177 -0.315019 11 8 0 1.324470 1.260033 -0.546951 12 16 0 2.015377 -0.270146 -0.452256 13 8 0 3.156491 -0.241845 0.464301 14 6 0 0.305071 1.642425 0.384242 15 1 0 0.080337 2.686677 0.087170 16 1 0 0.717647 1.640693 1.411215 17 6 0 0.731234 -1.197256 0.489615 18 1 0 0.972914 -1.147422 1.573902 19 1 0 0.834763 -2.266671 0.228991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396008 0.000000 3 C 2.427550 1.404493 0.000000 4 C 2.798665 2.429550 1.409171 0.000000 5 C 2.420914 2.800036 2.433450 1.400161 0.000000 6 C 1.399407 2.423897 2.807059 2.423881 1.396613 7 H 1.089312 2.156250 3.413704 3.887975 3.407321 8 H 2.154873 1.088312 2.164749 3.418084 3.888332 9 H 3.407604 3.889463 3.421131 2.161592 1.089459 10 H 2.160539 3.409403 3.895582 3.410138 2.157817 11 O 4.919022 4.180944 2.865174 2.387864 3.532312 12 S 5.083031 3.971383 2.769113 3.120253 4.455308 13 O 6.239824 5.059171 3.822471 4.140738 5.527846 14 C 4.300145 3.796607 2.506294 1.502463 2.528505 15 H 4.852470 4.605574 3.441879 2.193113 2.685523 16 H 4.853371 4.243380 2.927154 2.181569 3.221977 17 C 3.788615 2.508973 1.482708 2.503582 3.788769 18 H 4.335047 3.119485 2.140731 2.940418 4.212924 19 H 4.038635 2.649208 2.165042 3.431164 4.591129 6 7 8 9 10 6 C 0.000000 7 H 2.159796 0.000000 8 H 3.408195 2.479166 0.000000 9 H 2.156963 4.305834 4.977749 0.000000 10 H 1.088529 2.487179 4.305156 2.483466 0.000000 11 O 4.661314 5.969058 4.868405 3.843198 5.588222 12 S 5.282838 6.028620 4.297624 5.067475 6.325364 13 O 6.437936 7.187623 5.288386 6.062399 7.490249 14 C 3.808062 5.389337 4.668837 2.743455 4.684041 15 H 4.070723 5.921980 5.560326 2.452203 4.760220 16 H 4.444874 5.925440 5.024393 3.419033 5.323706 17 C 4.289463 4.663156 2.725519 4.663291 5.377936 18 H 4.775969 5.195257 3.299603 5.014554 5.840586 19 H 4.832917 4.724746 2.412053 5.549700 5.902079 11 12 13 14 15 11 O 0.000000 12 S 1.681597 0.000000 13 O 2.575766 1.463905 0.000000 14 C 1.432661 2.698667 3.418696 0.000000 15 H 1.996319 3.574656 4.263941 1.108702 0.000000 16 H 2.085079 2.967817 3.223129 1.106750 1.803703 17 C 2.732154 1.842736 2.606784 2.873413 3.958606 18 H 3.227608 2.441651 2.611378 3.105568 4.208015 19 H 3.644111 2.417450 3.089614 3.947874 5.012478 16 17 18 19 16 H 0.000000 17 C 2.983871 0.000000 18 H 2.804499 1.112013 0.000000 19 H 4.083977 1.105573 1.755161 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186419 0.6905517 0.5684790 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.15976 -1.11229 -1.07154 -1.00408 -0.98266 Alpha occ. eigenvalues -- -0.91675 -0.87084 -0.80670 -0.78776 -0.71688 Alpha occ. eigenvalues -- -0.65353 -0.62149 -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 -0.45627 -0.44899 -0.40694 Alpha occ. eigenvalues -- -0.39926 -0.36632 -0.35907 -0.32605 Alpha virt. eigenvalues -- -0.00520 -0.00222 0.01035 0.03073 0.04478 Alpha virt. eigenvalues -- 0.08333 0.11278 0.12338 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 4.110838 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.206675 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.907019 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.102348 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.123433 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167083 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.853986 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846067 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850884 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848978 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.562155 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.779397 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.699607 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.018021 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.845719 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.863605 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.611402 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.792095 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.810687 Mulliken charges: 1 1 C -0.110838 2 C -0.206675 3 C 0.092981 4 C -0.102348 5 C -0.123433 6 C -0.167083 7 H 0.146014 8 H 0.153933 9 H 0.149116 10 H 0.151022 11 O -0.562155 12 S 1.220603 13 O -0.699607 14 C -0.018021 15 H 0.154281 16 H 0.136395 17 C -0.611402 18 H 0.207905 19 H 0.189313 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035176 2 C -0.052742 3 C 0.092981 4 C -0.102348 5 C 0.025683 6 C -0.016061 11 O -0.562155 12 S 1.220603 13 O -0.699607 14 C 0.272655 17 C -0.214184 APT charges: 1 1 C -0.110838 2 C -0.206675 3 C 0.092981 4 C -0.102348 5 C -0.123433 6 C -0.167083 7 H 0.146014 8 H 0.153933 9 H 0.149116 10 H 0.151022 11 O -0.562155 12 S 1.220603 13 O -0.699607 14 C -0.018021 15 H 0.154281 16 H 0.136395 17 C -0.611402 18 H 0.207905 19 H 0.189313 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.035176 2 C -0.052742 3 C 0.092981 4 C -0.102348 5 C 0.025683 6 C -0.016061 11 O -0.562155 12 S 1.220603 13 O -0.699607 14 C 0.272655 17 C -0.214184 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0453 Y= -0.9982 Z= -0.6135 Tot= 4.2116 N-N= 3.410667381499D+02 E-N=-6.103376755025D+02 KE=-3.436848034506D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 107.395 -5.620 95.101 11.358 -2.427 30.588 This type of calculation cannot be archived. GARBAGE IN, GARBAGE OUT Job cpu time: 0 days 0 hours 4 minutes 27.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 20:20:19 2017.