Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2276. 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 21-Nov-2017 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\zh3615\Desktop\year3computational\exercise 3\che6.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 -0.69974 0.73005 -0.66527 C -0.69962 -0.72979 -0.66542 C -1.8452 -1.41361 -0.07909 C -2.89643 -0.72416 0.42624 C -2.89652 0.72382 0.42646 C -1.8454 1.41355 -0.07872 C 0.44143 1.41347 -1.01068 C 0.4417 -1.41294 -1.01096 H -1.82742 -2.50335 -0.07948 H -3.76317 -1.23211 0.84794 H -3.76327 1.23154 0.84841 H -1.82774 2.5033 -0.07875 H 1.13396 1.09266 -1.7831 H 1.134 -1.09195 -1.78353 S 1.76733 -0.00007 0.35031 O 1.37864 -0.00025 1.72017 O 3.08221 0.00006 -0.20082 H 0.55771 2.46582 -0.77808 H 0.55818 -2.46531 -0.77851 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.699740 0.730048 -0.665272 2 6 0 -0.699621 -0.729791 -0.665418 3 6 0 -1.845195 -1.413607 -0.079086 4 6 0 -2.896432 -0.724161 0.426240 5 6 0 -2.896517 0.723821 0.426465 6 6 0 -1.845396 1.413549 -0.078715 7 6 0 0.441429 1.413467 -1.010677 8 6 0 0.441699 -1.412942 -1.010961 9 1 0 -1.827422 -2.503354 -0.079477 10 1 0 -3.763171 -1.232115 0.847938 11 1 0 -3.763274 1.231541 0.848409 12 1 0 -1.827740 2.503297 -0.078747 13 1 0 1.133958 1.092657 -1.783100 14 1 0 1.134000 -1.091946 -1.783525 15 16 0 1.767328 -0.000070 0.350315 16 8 0 1.378640 -0.000248 1.720170 17 8 0 3.082214 0.000061 -0.200815 18 1 0 0.557711 2.465818 -0.778083 19 1 0 0.558176 -2.465307 -0.778514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459839 0.000000 3 C 2.500188 1.457302 0.000000 4 C 2.851592 2.453106 1.354913 0.000000 5 C 2.453112 2.851587 2.435048 1.447982 0.000000 6 C 1.457309 2.500185 2.827156 2.435048 1.354912 7 C 1.374275 2.452499 3.753513 4.216100 3.699037 8 C 2.452507 1.374302 2.469469 3.699065 4.216116 9 H 3.474149 2.181923 1.089892 2.136366 3.437092 10 H 3.940114 3.453681 2.137977 1.089533 2.180462 11 H 3.453689 3.940110 3.396481 2.180461 1.089534 12 H 2.181927 3.474146 3.916943 3.437092 2.136366 13 H 2.177952 2.816477 4.249750 4.942272 4.611176 14 H 2.816515 2.177954 3.447344 4.611151 4.942280 15 S 2.766029 2.765871 3.902921 4.720247 4.720304 16 O 3.247049 3.246911 3.953229 4.524881 4.524922 17 O 3.879662 3.879538 5.127634 6.054907 6.054959 18 H 2.146347 3.435912 4.616546 4.853603 4.051812 19 H 3.435909 2.146360 2.715044 4.051831 4.853598 6 7 8 9 10 6 C 0.000000 7 C 2.469438 0.000000 8 C 3.753523 2.826409 0.000000 9 H 3.916944 4.621288 2.684319 0.000000 10 H 3.396481 5.303981 4.600993 2.494649 0.000000 11 H 2.137976 4.600959 5.303993 4.307892 2.463656 12 H 1.089891 2.684278 4.621288 5.006651 4.307893 13 H 3.447383 1.085888 2.711724 4.960181 6.025678 14 H 4.249786 2.711834 1.085898 3.696738 5.561163 15 S 3.903096 2.368205 2.367820 4.401520 5.687880 16 O 3.953380 3.214729 3.214442 4.447820 5.358778 17 O 5.127787 3.102795 3.102456 5.512380 7.034020 18 H 2.715015 1.084004 3.887476 5.556040 5.915122 19 H 4.616536 3.887469 1.084007 2.486198 4.779137 11 12 13 14 15 11 H 0.000000 12 H 2.494649 0.000000 13 H 5.561206 3.696807 0.000000 14 H 6.025692 4.960236 2.184603 0.000000 15 S 5.687928 4.401756 2.479248 2.479228 0.000000 16 O 5.358783 4.448001 3.677936 3.677979 1.423932 17 O 7.034069 5.512598 2.737352 2.737332 1.425717 18 H 4.779103 2.486132 1.796578 3.741752 2.969353 19 H 5.915107 5.556014 3.741634 1.796591 2.968787 16 17 18 19 16 O 0.000000 17 O 2.567557 0.000000 18 H 3.605090 3.575795 0.000000 19 H 3.604594 3.575268 4.931125 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 -0.656191 0.730045 -0.645161 2 6 0 -0.656072 -0.729794 -0.645307 3 6 0 -1.801646 -1.413610 -0.058975 4 6 0 -2.852883 -0.724164 0.446351 5 6 0 -2.852968 0.723818 0.446576 6 6 0 -1.801847 1.413546 -0.058604 7 6 0 0.484978 1.413464 -0.990566 8 6 0 0.485248 -1.412945 -0.990850 9 1 0 -1.783873 -2.503357 -0.059366 10 1 0 -3.719622 -1.232118 0.868049 11 1 0 -3.719725 1.231538 0.868520 12 1 0 -1.784191 2.503294 -0.058636 13 1 0 1.177507 1.092654 -1.762989 14 1 0 1.177549 -1.091949 -1.763414 15 16 0 1.810877 -0.000073 0.370426 16 8 0 1.422189 -0.000251 1.740281 17 8 0 3.125763 0.000058 -0.180704 18 1 0 0.601260 2.465815 -0.757972 19 1 0 0.601725 -2.465310 -0.758403 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053296 0.7010738 0.6545917 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 337.7090951376 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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=1902581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400174419622E-02 A.U. after 22 cycles NFock= 21 Conv=0.34D-08 -V/T= 1.0001 ********************************************************************** 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 -- -1.17910 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55255 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52192 -0.51226 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32946 -0.32942 Alpha virt. eigenvalues -- -0.05484 -0.01559 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15965 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28953 0.29294 Alpha virt. eigenvalues -- 0.30122 0.30211 0.33742 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948767 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948811 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172167 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125517 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125512 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172176 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412646 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412643 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844515 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849773 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849773 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844513 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 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 0.824298 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824290 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659577 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.643908 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.672883 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834115 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834116 Mulliken charges: 1 1 C 0.051233 2 C 0.051189 3 C -0.172167 4 C -0.125517 5 C -0.125512 6 C -0.172176 7 C -0.412646 8 C -0.412643 9 H 0.155485 10 H 0.150227 11 H 0.150227 12 H 0.155487 13 H 0.175702 14 H 0.175710 15 S 1.340423 16 O -0.643908 17 O -0.672883 18 H 0.165885 19 H 0.165884 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051233 2 C 0.051189 3 C -0.016682 4 C 0.024710 5 C 0.024716 6 C -0.016689 7 C -0.071060 8 C -0.071049 15 S 1.340423 16 O -0.643908 17 O -0.672883 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2229 Y= 0.0000 Z= -1.9526 Tot= 3.7682 N-N= 3.377090951376D+02 E-N=-6.035171089626D+02 KE=-3.434119211172D+01 1|1| IMPERIAL COLLEGE-CHWS-261|SP|RPM6|ZDO|C8H8O2S1|ZH3615|21-Nov-2017 |0||# pm6 geom=connectivity integral=grid=ultrafine||Title Card Requir ed||0,1|C,0,-0.69974036,0.73004815,-0.66527206|C,0,-0.69962136,-0.7297 9085,-0.66541806|C,0,-1.84519536,-1.41360685,-0.07908606|C,0,-2.896432 36,-0.72416085,0.42623994|C,0,-2.89651736,0.72382115,0.42646494|C,0,-1 .84539636,1.41354915,-0.07871506|C,0,0.44142864,1.41346715,-1.01067706 |C,0,0.44169864,-1.41294185,-1.01096106|H,0,-1.82742236,-2.50335385,-0 .07947706|H,0,-3.76317136,-1.23211485,0.84793794|H,0,-3.76327436,1.231 54115,0.84840894|H,0,-1.82774036,2.50329715,-0.07874706|H,0,1.13395764 ,1.09265715,-1.78310006|H,0,1.13399964,-1.09194585,-1.78352506|S,0,1.7 6732764,-0.00006985,0.35031494|O,0,1.37863964,-0.00024785,1.72016994|O ,0,3.08221364,0.00006115,-0.20081506|H,0,0.55771064,2.46581815,-0.7780 8306|H,0,0.55817564,-2.46530685,-0.77851406||Version=EM64W-G09RevD.01| State=1-A|HF=0.0040017|RMSD=3.426e-009|Dipole=-1.2679775,-0.0000153,-0 .7681936|PG=C01 [X(C8H8O2S1)]||@ IT'S WHAT A FELLER THINKS HE KNOWS THAT HURTS HIM... ------ KIN HUBBARD Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 21 16:58:47 2017.