Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7384. 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 16-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3\IRC\reactants irc energy.chk Default route: MaxDisk=10GB ----------------------------------------------- # pm6 geom=connectivity integral=grid=ultrafine ----------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.71992 -1.20766 -0.54806 C -1.626 -1.54764 0.16035 C -0.82663 -0.55036 0.89337 C -1.22933 0.87443 0.75481 C -2.45668 1.1548 -0.0102 C -3.15579 0.18172 -0.62517 H 0.51701 -1.97279 1.75766 H -3.31476 -1.94779 -1.08121 H -1.29216 -2.58276 0.23181 C 0.21237 -0.94198 1.64987 C -0.51864 1.88497 1.28253 H -2.76822 2.19861 -0.05896 H -4.0599 0.39151 -1.19387 H 0.39819 1.75042 1.83858 O 3.14772 -1.02897 -0.26401 O 2.0996 1.29518 -0.86852 S 2.32993 -0.09185 -0.92327 H 0.82312 -0.26565 2.23 H -0.79709 2.92401 1.18133 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.719916 -1.207664 -0.548061 2 6 0 -1.625995 -1.547641 0.160351 3 6 0 -0.826630 -0.550364 0.893367 4 6 0 -1.229328 0.874426 0.754809 5 6 0 -2.456678 1.154799 -0.010201 6 6 0 -3.155794 0.181717 -0.625165 7 1 0 0.517014 -1.972789 1.757658 8 1 0 -3.314761 -1.947793 -1.081208 9 1 0 -1.292164 -2.582761 0.231808 10 6 0 0.212368 -0.941980 1.649869 11 6 0 -0.518641 1.884972 1.282527 12 1 0 -2.768223 2.198612 -0.058957 13 1 0 -4.059897 0.391510 -1.193871 14 1 0 0.398188 1.750420 1.838581 15 8 0 3.147725 -1.028967 -0.264012 16 8 0 2.099597 1.295180 -0.868518 17 16 0 2.329934 -0.091850 -0.923274 18 1 0 0.823116 -0.265653 2.230002 19 1 0 -0.797093 2.924005 1.181330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346883 0.000000 3 C 2.468662 1.473383 0.000000 4 C 2.873051 2.525299 1.487074 0.000000 5 C 2.437174 2.832367 2.526078 1.473173 0.000000 6 C 1.458189 2.438852 2.875219 2.468896 1.346786 7 H 4.047156 2.706405 2.139082 3.487413 4.663687 8 H 1.088980 2.133898 3.470238 3.960418 3.392556 9 H 2.130156 1.089965 2.187469 3.497087 3.922246 10 C 3.674204 2.442349 1.343568 2.485749 3.778375 11 C 4.214387 3.777346 2.485390 1.343416 2.441370 12 H 3.441551 3.922651 3.497653 2.187209 1.090405 13 H 2.184028 3.393833 3.962033 3.470257 2.134009 14 H 4.916187 4.217935 2.772583 2.142600 3.452973 15 O 5.877230 4.820530 4.167023 4.880522 6.020182 16 O 5.440094 4.797941 3.882406 3.727461 4.638540 17 S 5.185249 4.352349 3.670738 4.051913 5.029860 18 H 4.599793 3.453273 2.142269 2.772815 4.218204 19 H 4.874293 4.661019 3.486407 2.137644 2.702602 6 7 8 9 10 6 C 0.000000 7 H 4.879473 0.000000 8 H 2.183588 4.768887 0.000000 9 H 3.442362 2.444056 2.493611 0.000000 10 C 4.216988 1.080275 4.572863 2.639446 0.000000 11 C 3.673546 4.022518 5.300530 4.654351 2.942953 12 H 2.130415 5.611903 4.305389 5.012467 4.654818 13 H 1.088504 5.937133 2.457694 4.305716 5.302575 14 H 4.600181 3.725984 5.998995 4.920921 2.705394 15 O 6.428883 3.449433 6.578433 4.729982 3.505257 16 O 5.377560 4.481182 6.314854 5.268129 3.861190 17 S 5.500629 3.743262 5.944077 4.545156 3.439167 18 H 4.917707 1.797532 5.560192 3.719701 1.080271 19 H 4.043147 5.102707 5.932297 5.609916 4.022982 11 12 13 14 15 11 C 0.000000 12 H 2.637910 0.000000 13 H 4.572031 2.494408 0.000000 14 H 1.080683 3.718560 5.560299 0.000000 15 O 4.932045 6.742237 7.404877 4.439126 0.000000 16 O 3.439480 5.016697 6.233927 3.229616 2.620240 17 S 4.109472 5.655481 6.413798 3.841021 1.407692 18 H 2.706143 4.920330 5.999882 2.097218 3.493789 19 H 1.080447 2.439234 4.764557 1.799438 5.768586 16 17 18 19 16 O 0.000000 17 S 1.407091 0.000000 18 H 3.696813 3.499122 0.000000 19 H 3.904582 4.827322 3.728097 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.560493 -1.346247 -0.714379 2 6 0 -1.544215 -1.572865 0.139973 3 6 0 -0.847554 -0.477170 0.836374 4 6 0 -1.258476 0.910847 0.495870 5 6 0 -2.400130 1.067986 -0.421829 6 6 0 -3.010441 0.012371 -0.993696 7 1 0 0.419529 -1.754412 1.993451 8 1 0 -3.080288 -2.158267 -1.220653 9 1 0 -1.201482 -2.583246 0.362878 10 6 0 0.109836 -0.751441 1.738237 11 6 0 -0.627845 1.994404 0.978543 12 1 0 -2.723341 2.090179 -0.620924 13 1 0 -3.850913 0.130794 -1.675183 14 1 0 0.225292 1.949717 1.640386 15 8 0 3.237168 -0.960449 0.168862 16 8 0 2.219213 1.250167 -0.802017 17 16 0 2.479185 -0.126859 -0.675050 18 1 0 0.641476 0.002858 2.299821 19 1 0 -0.912371 3.007062 0.731693 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5486573 0.5511688 0.5055622 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0086309139 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132853404039E-01 A.U. after 21 cycles NFock= 20 Conv=0.35D-08 -V/T= 0.9996 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.19131 -1.12092 -1.08957 -1.01228 -0.98985 Alpha occ. eigenvalues -- -0.90255 -0.83559 -0.76689 -0.73916 -0.71935 Alpha occ. eigenvalues -- -0.62839 -0.60466 -0.59211 -0.56276 -0.54715 Alpha occ. eigenvalues -- -0.54387 -0.52774 -0.52336 -0.50564 -0.49248 Alpha occ. eigenvalues -- -0.48608 -0.44812 -0.44340 -0.44264 -0.42635 Alpha occ. eigenvalues -- -0.39981 -0.39784 -0.35525 -0.31869 Alpha virt. eigenvalues -- -0.02806 -0.01692 0.01392 0.03814 0.03923 Alpha virt. eigenvalues -- 0.09441 0.10841 0.14048 0.14331 0.15450 Alpha virt. eigenvalues -- 0.16785 0.18932 0.19696 0.19876 0.21170 Alpha virt. eigenvalues -- 0.21517 0.21827 0.21963 0.22288 0.22429 Alpha virt. eigenvalues -- 0.22799 0.22913 0.24063 0.30077 0.30885 Alpha virt. eigenvalues -- 0.31228 0.32335 0.35021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.123516 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.188132 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.930892 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.968028 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.149573 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155890 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.837128 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854834 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847521 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.389932 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.330075 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849362 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.851858 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841001 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.576603 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.570553 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.854295 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838013 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.842795 Mulliken charges: 1 1 C -0.123516 2 C -0.188132 3 C 0.069108 4 C 0.031972 5 C -0.149573 6 C -0.155890 7 H 0.162872 8 H 0.145166 9 H 0.152479 10 C -0.389932 11 C -0.330075 12 H 0.150638 13 H 0.148142 14 H 0.158999 15 O -0.576603 16 O -0.570553 17 S 1.145705 18 H 0.161987 19 H 0.157205 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021650 2 C -0.035652 3 C 0.069108 4 C 0.031972 5 C 0.001065 6 C -0.007748 10 C -0.065072 11 C -0.013871 15 O -0.576603 16 O -0.570553 17 S 1.145705 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1002 Y= 0.0110 Z= -1.5535 Tot= 1.9037 N-N= 3.220086309139D+02 E-N=-5.727532669100D+02 KE=-3.406293863081D+01 1|1| IMPERIAL COLLEGE-CHWS-275|SP|RPM6|ZDO|C8H8O2S1|TW2115|16-Nov-2017 |0||# pm6 geom=connectivity integral=grid=ultrafine||Title Card Requir ed||0,1|C,0,-2.719916,-1.207664,-0.548061|C,0,-1.625995,-1.547641,0.16 0351|C,0,-0.82663,-0.550364,0.893367|C,0,-1.229328,0.874426,0.754809|C ,0,-2.456678,1.154799,-0.010201|C,0,-3.155794,0.181717,-0.625165|H,0,0 .517014,-1.972789,1.757658|H,0,-3.314761,-1.947793,-1.081208|H,0,-1.29 2164,-2.582761,0.231808|C,0,0.212368,-0.94198,1.649869|C,0,-0.518641,1 .884972,1.282527|H,0,-2.768223,2.198612,-0.058957|H,0,-4.059897,0.3915 1,-1.193871|H,0,0.398188,1.75042,1.838581|O,0,3.147725,-1.028967,-0.26 4012|O,0,2.099597,1.29518,-0.868518|S,0,2.329934,-0.09185,-0.923274|H, 0,0.823116,-0.265653,2.230002|H,0,-0.797093,2.924005,1.18133||Version= EM64W-G09RevD.01|State=1-A|HF=-0.0132853|RMSD=3.465e-009|Dipole=-0.494 9461,0.081128,-0.5562271|PG=C01 [X(C8H8O2S1)]||@ WHAT, THEN, IS TIME? IF NO ONE ASKS ME, I KNOW WHAT IT IS. IF I WISH TO EXPLAIN WHAT IT IS TO HIM WHO ASKS ME, I DO NOT KNOW. -- ST. AUGUSTINE (FIFTH CENTURY) Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 15:08:36 2017.