Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8520. 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 29-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Tutorialwork\CHE_E_PM6_Jmol.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint ---------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.6562 0.73005 -0.64515 C -0.65606 -0.72978 -0.64531 C -1.80162 -1.41362 -0.05897 C -2.85287 -0.72419 0.44636 C -2.85298 0.7238 0.44657 C -1.80187 1.41354 -0.05861 C 0.48497 1.41349 -0.99054 C 0.48525 -1.41292 -0.9909 H -1.78382 -2.50336 -0.05934 H -3.71959 -1.23215 0.86807 H -3.71975 1.2315 0.8685 H -1.78423 2.50329 -0.05865 H 1.17752 1.09269 -1.76295 H 1.17755 -1.09189 -1.76346 S 1.81088 -0.00008 0.37043 O 3.12576 0.00005 -0.1807 O 1.42218 -0.00025 1.74028 H 0.60123 2.46584 -0.75795 H 0.60174 -2.46529 -0.75849 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656195 0.730054 -0.645152 2 6 0 -0.656064 -0.729784 -0.645312 3 6 0 -1.801619 -1.413617 -0.058966 4 6 0 -2.852868 -0.724186 0.446357 5 6 0 -2.852980 0.723796 0.446569 6 6 0 -1.801868 1.413539 -0.058608 7 6 0 0.484970 1.413489 -0.990543 8 6 0 0.485254 -1.412920 -0.990895 9 1 0 -1.783823 -2.503363 -0.059341 10 1 0 -3.719594 -1.232152 0.868066 11 1 0 -3.719750 1.231504 0.868502 12 1 0 -1.784230 2.503288 -0.058646 13 1 0 1.177524 1.092688 -1.762946 14 1 0 1.177545 -1.091888 -1.763455 15 16 0 1.810876 -0.000081 0.370431 16 8 0 3.125762 0.000051 -0.180699 17 8 0 1.422181 -0.000245 1.740283 18 1 0 0.601231 2.465842 -0.757952 19 1 0 0.601743 -2.465292 -0.758488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459838 0.000000 3 C 2.500187 1.457301 0.000000 4 C 2.851592 2.453104 1.354914 0.000000 5 C 2.453112 2.851585 2.435048 1.447982 0.000000 6 C 1.457310 2.500184 2.827156 2.435048 1.354912 7 C 1.374277 2.452501 3.753512 4.216100 3.699037 8 C 2.452505 1.374303 2.469470 3.699068 4.216120 9 H 3.474148 2.181922 1.089891 2.136366 3.437091 10 H 3.940114 3.453680 2.137977 1.089533 2.180461 11 H 3.453689 3.940109 3.396482 2.180462 1.089534 12 H 2.181928 3.474146 3.916944 3.437092 2.136366 13 H 2.177956 2.816479 4.249754 4.942278 4.611182 14 H 2.816501 2.177954 3.447348 4.611150 4.942271 15 S 2.766034 2.765862 3.902895 4.720233 4.720312 16 O 3.879667 3.879527 5.127608 6.054893 6.054967 17 O 3.247042 3.246905 3.953202 4.524862 4.524924 18 H 2.146347 3.435914 4.616543 4.853601 4.051811 19 H 3.435912 2.146363 2.715051 4.051844 4.853613 6 7 8 9 10 6 C 0.000000 7 C 2.469439 0.000000 8 C 3.753526 2.826409 0.000000 9 H 3.916944 4.621286 2.684319 0.000000 10 H 3.396480 5.303980 4.600996 2.494648 0.000000 11 H 2.137976 4.600960 5.303998 4.307892 2.463656 12 H 1.089892 2.684281 4.621291 5.006651 4.307893 13 H 3.447389 1.085887 2.711710 4.960184 6.025684 14 H 4.249773 2.711820 1.085899 3.696751 5.561164 15 S 3.903116 2.368218 2.367825 4.401475 5.687859 16 O 5.127806 3.102811 3.102449 5.512335 7.033998 17 O 3.953389 3.214719 3.214470 4.447776 5.358751 18 H 2.715015 1.084003 3.887481 5.556036 5.915118 19 H 4.616547 3.887471 1.084006 2.486198 4.779149 11 12 13 14 15 11 H 0.000000 12 H 2.494649 0.000000 13 H 5.561212 3.696812 0.000000 14 H 6.025682 4.960219 2.184576 0.000000 15 S 5.687943 4.401789 2.479229 2.479238 0.000000 16 O 7.034084 5.512632 2.737333 2.737334 1.425717 17 O 5.358793 4.448021 3.677903 3.678004 1.423931 18 H 4.779102 2.486133 1.796574 3.741740 2.969388 19 H 5.915125 5.556027 3.741615 1.796593 2.968792 16 17 18 19 16 O 0.000000 17 O 2.567559 0.000000 18 H 3.575836 3.605097 0.000000 19 H 3.575252 3.604640 4.931134 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 -0.656195 0.730054 -0.645152 2 6 0 -0.656064 -0.729784 -0.645312 3 6 0 -1.801619 -1.413617 -0.058966 4 6 0 -2.852868 -0.724186 0.446357 5 6 0 -2.852980 0.723796 0.446569 6 6 0 -1.801868 1.413539 -0.058608 7 6 0 0.484970 1.413489 -0.990543 8 6 0 0.485254 -1.412920 -0.990895 9 1 0 -1.783823 -2.503363 -0.059341 10 1 0 -3.719594 -1.232152 0.868066 11 1 0 -3.719750 1.231504 0.868502 12 1 0 -1.784230 2.503288 -0.058646 13 1 0 1.177524 1.092688 -1.762946 14 1 0 1.177545 -1.091888 -1.763455 15 16 0 1.810876 -0.000081 0.370431 16 8 0 3.125762 0.000051 -0.180699 17 8 0 1.422181 -0.000245 1.740283 18 1 0 0.601231 2.465842 -0.757952 19 1 0 0.601743 -2.465292 -0.758488 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053240 0.7010743 0.6545927 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.240028575701 1.379601981976 -1.219160765877 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.239780948450 -1.379092036397 -1.219463122058 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -3.404566134352 -2.671349184411 -0.111429762945 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -5.391138876358 -1.368513459550 0.843492315703 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -5.391350598219 1.367775965792 0.843892937643 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -3.405036817781 2.671201390521 -0.110753240989 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 0.916460712497 2.671107018769 -1.871855164640 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 0.916997536303 -2.670031930740 -1.872520348239 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 -3.370936513502 -4.730670677927 -0.112138410245 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 -7.029013623164 -2.328430127785 1.640406833476 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 -7.029308543853 2.327204997848 1.641230754070 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -3.371705882838 4.730528554990 -0.110825050582 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 2.225198120802 2.064881020306 -3.331485298859 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 2.225237914483 -2.063369336168 -3.332447169461 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 3.422060001258 -0.000153084475 0.700012969338 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 5.906834437217 0.000096425242 -0.341471794280 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 2.687532902044 -0.000463019032 3.288658091923 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 1.136162109717 4.659765989714 -1.432321873666 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 1.137129896514 -4.658726794821 -1.433334766873 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 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 337.7090842445 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.400174426835E-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 -- -0.48192 -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 -- 0.30123 0.30211 0.33742 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17910 -1.10952 -1.09179 -1.03167 -0.99733 1 1 C 1S 0.06064 0.41304 -0.05953 -0.25027 -0.30074 2 1PX 0.02542 -0.02945 0.00345 -0.18556 0.00029 3 1PY -0.01003 -0.06035 0.00580 0.02705 -0.20439 4 1PZ 0.00349 0.03334 0.00417 0.06583 -0.01901 5 2 C 1S 0.06065 0.41303 -0.05952 -0.25028 0.30072 6 1PX 0.02543 -0.02947 0.00345 -0.18556 -0.00026 7 1PY 0.01003 0.06034 -0.00580 -0.02710 -0.20439 8 1PZ 0.00349 0.03335 0.00417 0.06583 0.01896 9 3 C 1S 0.01806 0.32675 -0.04894 0.17463 0.38235 10 1PX 0.00965 0.01726 0.00023 -0.15220 0.03733 11 1PY 0.00713 0.11651 -0.01662 0.06352 0.00332 12 1PZ -0.00276 -0.00813 0.00171 0.06944 -0.01754 13 4 C 1S 0.00847 0.29619 -0.04775 0.38777 0.17281 14 1PX 0.00569 0.09897 -0.01414 0.03796 0.07634 15 1PY 0.00161 0.04479 -0.00722 0.06444 -0.11990 16 1PZ -0.00227 -0.04782 0.00737 -0.01980 -0.03669 17 5 C 1S 0.00847 0.29619 -0.04776 0.38777 -0.17279 18 1PX 0.00569 0.09898 -0.01415 0.03797 -0.07632 19 1PY -0.00161 -0.04476 0.00722 -0.06443 -0.11992 20 1PZ -0.00227 -0.04784 0.00737 -0.01982 0.03665 21 6 C 1S 0.01805 0.32675 -0.04894 0.17463 -0.38235 22 1PX 0.00965 0.01728 0.00022 -0.15219 -0.03734 23 1PY -0.00712 -0.11650 0.01662 -0.06357 0.00331 24 1PZ -0.00276 -0.00815 0.00171 0.06942 0.01755 25 7 C 1S 0.06747 0.19936 -0.05038 -0.31639 -0.30271 26 1PX 0.00850 -0.08852 -0.00023 0.05477 0.09979 27 1PY -0.02723 -0.06520 0.01342 0.07969 -0.00182 28 1PZ 0.01847 0.02933 0.00668 -0.00868 -0.03427 29 8 C 1S 0.06750 0.19936 -0.05039 -0.31642 0.30270 30 1PX 0.00851 -0.08853 -0.00023 0.05479 -0.09978 31 1PY 0.02723 0.06518 -0.01342 -0.07967 -0.00186 32 1PZ 0.01849 0.02934 0.00668 -0.00870 0.03427 33 9 H 1S 0.00608 0.09961 -0.01536 0.04584 0.17474 34 10 H 1S 0.00150 0.08382 -0.01415 0.14412 0.06975 35 11 H 1S 0.00150 0.08382 -0.01415 0.14412 -0.06974 36 12 H 1S 0.00608 0.09961 -0.01536 0.04584 -0.17474 37 13 H 1S 0.03844 0.06965 -0.03630 -0.14305 -0.09384 38 14 H 1S 0.03844 0.06965 -0.03631 -0.14306 0.09384 39 15 S 1S 0.63389 -0.02776 -0.00743 -0.02251 0.00001 40 1PX 0.15145 -0.12070 -0.30230 0.09627 -0.00002 41 1PY -0.00002 -0.00001 -0.00005 0.00000 -0.04853 42 1PZ 0.14318 0.00135 0.36670 0.07495 -0.00003 43 1D 0 0.04156 0.00556 0.07700 0.00422 0.00000 44 1D+1 -0.07305 0.01519 0.00933 -0.01605 0.00000 45 1D-1 -0.00002 0.00000 -0.00001 0.00000 0.00366 46 1D+2 0.05202 -0.01258 -0.04377 0.00717 0.00000 47 1D-2 0.00001 0.00000 -0.00001 0.00000 0.00447 48 16 O 1S 0.42851 -0.15823 -0.57018 0.08785 -0.00002 49 1PX -0.22781 0.04859 0.17944 -0.00867 0.00000 50 1PY -0.00003 0.00001 0.00002 0.00000 -0.01147 51 1PZ 0.12378 -0.03186 -0.04360 0.03046 -0.00001 52 17 O 1S 0.44563 0.02130 0.58786 0.06685 -0.00002 53 1PX 0.09690 -0.01912 0.02871 0.02636 -0.00001 54 1PY 0.00003 0.00000 0.00002 0.00000 -0.01147 55 1PZ -0.24614 -0.00873 -0.18224 -0.00623 0.00000 56 18 H 1S 0.02307 0.06507 -0.01685 -0.10628 -0.14077 57 19 H 1S 0.02309 0.06507 -0.01685 -0.10630 0.14077 6 7 8 9 10 O O O O O Eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 1 1 C 1S -0.13123 -0.19803 0.20639 -0.21131 -0.02971 2 1PX -0.15856 0.21371 0.04187 0.13363 -0.03343 3 1PY -0.08668 0.07078 -0.31043 -0.12597 -0.04767 4 1PZ 0.05863 -0.08260 -0.03368 -0.06281 0.05919 5 2 C 1S 0.13117 -0.19808 0.20641 0.21136 -0.02936 6 1PX 0.15860 0.21370 0.04181 -0.13352 -0.03369 7 1PY -0.08665 -0.07069 0.31044 -0.12611 0.04745 8 1PZ -0.05866 -0.08260 -0.03361 0.06267 0.05934 9 3 C 1S -0.28201 -0.18680 -0.29078 0.12655 0.03974 10 1PX 0.16702 -0.14970 0.01807 0.26166 -0.01064 11 1PY -0.01296 -0.01756 0.19787 -0.01171 0.01228 12 1PZ -0.07693 0.07986 -0.01351 -0.13106 0.01545 13 4 C 1S -0.28034 0.29491 0.10219 -0.24440 -0.03405 14 1PX -0.06410 -0.15314 -0.10915 0.06750 0.05683 15 1PY 0.18573 0.11612 0.20261 0.15088 -0.03111 16 1PZ 0.03187 0.07640 0.05058 -0.03381 -0.02285 17 5 C 1S 0.28040 0.29486 0.10220 0.24447 -0.03363 18 1PX 0.06405 -0.15313 -0.10912 -0.06763 0.05670 19 1PY 0.18573 -0.11620 -0.20263 0.15081 0.03138 20 1PZ -0.03181 0.07637 0.05053 0.03390 -0.02278 21 6 C 1S 0.28199 -0.18683 -0.29078 -0.12661 0.03951 22 1PX -0.16705 -0.14966 0.01808 -0.26164 -0.01109 23 1PY -0.01301 0.01752 -0.19786 -0.01175 -0.01230 24 1PZ 0.07695 0.07985 -0.01356 0.13104 0.01567 25 7 C 1S -0.35978 0.28082 -0.16837 0.24349 -0.08809 26 1PX 0.03079 0.10640 -0.06141 0.20050 0.07011 27 1PY -0.00314 0.01005 -0.17413 0.06889 -0.05492 28 1PZ -0.00223 -0.04933 0.01179 -0.08765 0.04769 29 8 C 1S 0.35981 0.28076 -0.16837 -0.24330 -0.08856 30 1PX -0.03076 0.10642 -0.06146 -0.20062 0.06979 31 1PY -0.00316 -0.01002 0.17412 0.06874 0.05507 32 1PZ 0.00222 -0.04933 0.01184 0.08758 0.04791 33 9 H 1S -0.11676 -0.07304 -0.24978 0.06684 0.00929 34 10 H 1S -0.13795 0.18818 0.05354 -0.19397 -0.04016 35 11 H 1S 0.13798 0.18814 0.05355 0.19404 -0.03982 36 12 H 1S 0.11675 -0.07305 -0.24978 -0.06685 0.00916 37 13 H 1S -0.14827 0.19274 -0.08304 0.20667 -0.02066 38 14 H 1S 0.14830 0.19271 -0.08304 -0.20660 -0.02107 39 15 S 1S 0.00003 0.09480 -0.00701 -0.00045 0.50447 40 1PX -0.00003 -0.08010 -0.00407 0.00007 -0.06771 41 1PY -0.06997 0.00000 0.00002 0.09163 0.00008 42 1PZ -0.00004 -0.07203 0.00410 0.00008 -0.05751 43 1D 0 0.00000 0.00158 -0.00217 0.00000 -0.00670 44 1D+1 0.00001 0.01224 -0.00061 -0.00001 0.00939 45 1D-1 0.00591 0.00000 0.00000 -0.00685 0.00000 46 1D+2 0.00000 -0.01093 0.00657 0.00001 -0.00919 47 1D-2 0.00545 0.00000 0.00000 -0.00141 0.00000 48 16 O 1S -0.00004 -0.12087 0.02816 0.00045 -0.49636 49 1PX 0.00000 -0.02793 0.00615 0.00024 -0.26850 50 1PY -0.02048 0.00000 0.00001 0.04506 0.00001 51 1PZ -0.00001 -0.02671 0.00337 -0.00006 0.09326 52 17 O 1S -0.00003 -0.06140 -0.00520 0.00043 -0.49783 53 1PX -0.00001 -0.01719 -0.00462 -0.00004 0.05770 54 1PY -0.01825 0.00000 0.00001 0.03525 0.00006 55 1PZ -0.00001 -0.02297 -0.00205 0.00025 -0.28198 56 18 H 1S -0.16441 0.13490 -0.18089 0.15856 -0.06256 57 19 H 1S 0.16443 0.13488 -0.18089 -0.15843 -0.06286 11 12 13 14 15 O O O O O Eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55255 1 1 C 1S -0.09119 -0.03620 0.20624 0.06036 0.03516 2 1PX -0.15949 0.11666 0.15309 -0.21489 -0.01638 3 1PY -0.08589 -0.24196 0.08106 -0.06334 -0.00531 4 1PZ 0.04432 -0.09973 -0.06034 -0.19787 0.06037 5 2 C 1S -0.09119 -0.03617 -0.20625 0.06026 -0.03543 6 1PX -0.15952 0.11666 -0.15309 -0.21488 0.01728 7 1PY 0.08586 0.24199 0.08107 0.06331 -0.00572 8 1PZ 0.04434 -0.09971 0.06032 -0.19816 -0.05964 9 3 C 1S -0.01672 0.07895 0.18145 0.00931 -0.01527 10 1PX -0.04767 -0.24749 0.02731 0.03373 -0.01271 11 1PY 0.28503 -0.10198 -0.21384 -0.04478 -0.11429 12 1PZ 0.00999 0.10537 -0.01300 -0.17780 -0.01079 13 4 C 1S -0.03379 -0.02857 -0.19132 -0.01655 -0.00961 14 1PX 0.29621 0.09767 0.13514 -0.17988 -0.05569 15 1PY 0.14654 -0.28808 0.08706 -0.01956 -0.00547 16 1PZ -0.15052 -0.05456 -0.06541 -0.03367 0.02090 17 5 C 1S -0.03379 -0.02861 0.19131 -0.01651 0.00969 18 1PX 0.29622 0.09766 -0.13512 -0.17968 0.05648 19 1PY -0.14645 0.28809 0.08708 0.01952 -0.00566 20 1PZ -0.15058 -0.05449 0.06544 -0.03371 -0.02082 21 6 C 1S -0.01672 0.07899 -0.18145 0.00936 0.01523 22 1PX -0.04762 -0.24749 -0.02734 0.03378 0.01260 23 1PY -0.28503 0.10193 -0.21384 0.04444 -0.11450 24 1PZ 0.00991 0.10541 0.01297 -0.17771 0.01145 25 7 C 1S 0.08112 -0.04422 -0.01270 -0.00116 -0.04273 26 1PX 0.23816 0.12641 -0.26927 0.04908 0.05428 27 1PY 0.09850 -0.28287 -0.21985 0.03970 -0.10470 28 1PZ -0.12288 -0.14872 0.07476 -0.26569 0.08024 29 8 C 1S 0.08111 -0.04420 0.01269 -0.00098 0.04276 30 1PX 0.23816 0.12628 0.26933 0.04887 -0.05459 31 1PY -0.09843 0.28297 -0.21972 -0.03995 -0.10451 32 1PZ -0.12292 -0.14869 -0.07486 -0.26623 -0.07925 33 9 H 1S -0.19060 0.09614 0.24198 0.03799 0.07538 34 10 H 1S -0.25359 0.00766 -0.21498 0.09187 0.03368 35 11 H 1S -0.25359 0.00761 0.21498 0.09176 -0.03413 36 12 H 1S -0.19059 0.09617 -0.24197 0.03773 -0.07555 37 13 H 1S 0.18430 0.16304 -0.11139 0.14579 -0.00858 38 14 H 1S 0.18429 0.16302 0.11141 0.14598 0.00801 39 15 S 1S -0.02246 -0.01769 0.00000 -0.06094 0.00011 40 1PX -0.01033 -0.08507 0.00001 0.34069 -0.00068 41 1PY 0.00000 0.00009 -0.07813 0.00120 0.57670 42 1PZ -0.05240 -0.11606 -0.00003 0.06276 0.00004 43 1D 0 0.00614 0.00691 0.00000 -0.01580 0.00005 44 1D+1 -0.00178 -0.00397 0.00000 0.03653 -0.00006 45 1D-1 0.00000 0.00000 0.00011 0.00007 0.03166 46 1D+2 -0.00764 -0.00209 0.00000 0.01324 -0.00003 47 1D-2 0.00000 0.00000 -0.00735 0.00007 0.03647 48 16 O 1S -0.00105 0.04714 -0.00001 -0.25081 0.00052 49 1PX -0.01098 0.00066 -0.00001 -0.22716 0.00050 50 1PY 0.00000 0.00007 -0.06703 0.00101 0.52589 51 1PZ -0.05003 -0.11842 -0.00002 0.28903 -0.00046 52 17 O 1S 0.07530 0.11331 0.00003 0.08097 -0.00025 53 1PX -0.02535 -0.09337 0.00000 0.27956 -0.00051 54 1PY -0.00001 0.00004 -0.05239 0.00105 0.52311 55 1PZ 0.05544 0.07525 0.00002 0.23671 -0.00052 56 18 H 1S 0.09785 -0.20744 -0.16453 -0.00664 -0.07724 57 19 H 1S 0.09784 -0.20747 0.16449 -0.00643 0.07724 16 17 18 19 20 O O O O O Eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52192 -0.51226 1 1 C 1S -0.00993 -0.04517 -0.03334 -0.02229 -0.05424 2 1PX 0.14100 0.18400 0.21302 -0.08032 -0.03417 3 1PY 0.03845 0.01187 0.16582 0.02769 0.26638 4 1PZ -0.19182 -0.05706 -0.03120 0.10884 -0.14953 5 2 C 1S -0.00991 0.04515 -0.03334 0.02222 -0.05426 6 1PX 0.14101 -0.18389 0.21311 0.08032 -0.03423 7 1PY -0.03838 0.01173 -0.16579 0.02742 -0.26638 8 1PZ -0.19184 0.05709 -0.03126 -0.10889 -0.14944 9 3 C 1S -0.02032 0.05665 -0.01017 0.06312 0.04852 10 1PX -0.20073 -0.02376 -0.08500 -0.07419 0.08908 11 1PY 0.04797 0.44861 0.03077 -0.09147 -0.09193 12 1PZ 0.03041 -0.00951 0.08725 -0.00100 -0.17906 13 4 C 1S 0.02480 0.03355 0.03442 -0.05286 0.02402 14 1PX 0.15372 0.24591 0.18160 0.08167 -0.02163 15 1PY -0.04244 0.02375 0.07913 0.01524 0.33749 16 1PZ -0.12620 -0.12669 -0.04851 -0.05504 -0.11563 17 5 C 1S 0.02480 -0.03353 0.03442 0.05289 0.02396 18 1PX 0.15371 -0.24579 0.18167 -0.08164 -0.02147 19 1PY 0.04250 0.02363 -0.07910 0.01485 -0.33747 20 1PZ -0.12619 0.12674 -0.04857 0.05501 -0.11581 21 6 C 1S -0.02033 -0.05665 -0.01016 -0.06307 0.04859 22 1PX -0.20073 0.02367 -0.08500 0.07434 0.08895 23 1PY -0.04800 0.44859 -0.03091 -0.09139 0.09210 24 1PZ 0.03041 0.00972 0.08724 0.00087 -0.17903 25 7 C 1S 0.05297 -0.02351 0.01194 -0.03744 -0.03079 26 1PX -0.18510 -0.12701 -0.20302 -0.07034 -0.06653 27 1PY -0.01369 -0.05524 -0.09448 0.42019 -0.23936 28 1PZ -0.05420 0.10499 0.11682 0.28124 -0.17085 29 8 C 1S 0.05297 0.02351 0.01194 0.03741 -0.03085 30 1PX -0.18511 0.12693 -0.20306 0.07014 -0.06662 31 1PY 0.01373 -0.05514 0.09448 0.42050 0.23897 32 1PZ -0.05423 -0.10496 0.11688 -0.28128 -0.17050 33 9 H 1S -0.04901 -0.29414 -0.03138 0.09094 0.09250 34 10 H 1S -0.09844 -0.16705 -0.12985 -0.09934 -0.12593 35 11 H 1S -0.09844 0.16699 -0.12990 0.09921 -0.12606 36 12 H 1S -0.04900 0.29412 -0.03145 -0.09087 0.09260 37 13 H 1S -0.04728 -0.10692 -0.12570 -0.26474 0.10466 38 14 H 1S -0.04721 0.10688 -0.12571 0.26482 0.10440 39 15 S 1S -0.07987 0.00000 -0.00591 0.00004 0.03609 40 1PX 0.13691 -0.00001 0.19349 -0.00014 -0.12166 41 1PY -0.00017 0.11502 0.00002 0.03326 -0.00009 42 1PZ 0.35746 0.00000 -0.17316 -0.00004 -0.03171 43 1D 0 0.01778 0.00000 -0.05810 0.00003 0.03503 44 1D+1 0.07114 0.00000 0.00336 -0.00003 -0.03542 45 1D-1 -0.00001 0.01124 0.00001 0.01415 -0.00003 46 1D+2 -0.01185 0.00000 0.03435 0.00000 -0.00833 47 1D-2 -0.00002 0.00574 0.00000 0.00167 -0.00001 48 16 O 1S 0.08192 -0.00001 -0.23873 0.00007 0.06654 49 1PX 0.32907 -0.00002 -0.39118 0.00004 0.04161 50 1PY -0.00015 0.10457 -0.00004 0.01949 -0.00007 51 1PZ 0.30004 0.00001 0.13829 -0.00017 -0.18707 52 17 O 1S -0.23877 0.00001 0.22798 -0.00004 -0.03849 53 1PX 0.35540 -0.00001 -0.00622 -0.00012 -0.10508 54 1PY -0.00010 0.12189 -0.00005 0.05761 -0.00011 55 1PZ -0.23624 0.00002 0.42054 -0.00014 -0.15285 56 18 H 1S -0.00561 -0.03566 -0.06103 0.31135 -0.21929 57 19 H 1S -0.00566 0.03562 -0.06107 -0.31157 -0.21899 21 22 23 24 25 O O O O O Eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 1 1 C 1S -0.02590 -0.06080 0.00373 0.00076 0.00922 2 1PX 0.06095 0.29149 0.08230 -0.02093 0.02608 3 1PY -0.00744 -0.03713 -0.33873 -0.00023 -0.05383 4 1PZ 0.22926 -0.04410 -0.04626 0.00064 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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 0.834117 Mulliken charges: 1 1 C 0.051240 2 C 0.051182 3 C -0.172165 4 C -0.125518 5 C -0.125510 6 C -0.172179 7 C -0.412649 8 C -0.412633 9 H 0.155485 10 H 0.150227 11 H 0.150227 12 H 0.155488 13 H 0.175701 14 H 0.175710 15 S 1.340408 16 O -0.672880 17 O -0.643904 18 H 0.165885 19 H 0.165883 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051240 2 C 0.051182 3 C -0.016680 4 C 0.024709 5 C 0.024717 6 C -0.016691 7 C -0.071062 8 C -0.071041 15 S 1.340408 16 O -0.672880 17 O -0.643904 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2229 Y= -0.0001 Z= -1.9526 Tot= 3.7682 N-N= 3.377090842445D+02 E-N=-6.035170902401D+02 KE=-3.434119146536D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179096 -0.911275 2 O -1.109518 -1.101034 3 O -1.091791 -0.871257 4 O -1.031672 -1.024891 5 O -0.997329 -1.002861 6 O -0.910143 -0.910248 7 O -0.858974 -0.859476 8 O -0.782181 -0.777058 9 O -0.736734 -0.735603 10 O -0.731252 -0.607864 11 O -0.640870 -0.624414 12 O -0.619890 -0.575837 13 O -0.601198 -0.606864 14 O -0.554953 -0.472067 15 O -0.552546 -0.403022 16 O -0.541596 -0.426806 17 O -0.537174 -0.519979 18 O -0.532718 -0.426749 19 O -0.521923 -0.533825 20 O -0.512256 -0.481299 21 O -0.481915 -0.442142 22 O -0.466791 -0.448289 23 O -0.443620 -0.438847 24 O -0.435142 -0.269251 25 O -0.431659 -0.268670 26 O -0.415217 -0.381822 27 O -0.398902 -0.404879 28 O -0.329464 -0.303501 29 O -0.329417 -0.340767 30 V -0.054841 -0.293510 31 V -0.015586 -0.176832 32 V 0.016249 -0.263520 33 V 0.027783 -0.230585 34 V 0.046743 -0.097465 35 V 0.082052 -0.238585 36 V 0.102038 -0.037335 37 V 0.130768 -0.214233 38 V 0.134064 -0.206933 39 V 0.148558 -0.229270 40 V 0.159654 -0.195997 41 V 0.169936 -0.217925 42 V 0.175799 -0.197584 43 V 0.183565 -0.207580 44 V 0.196615 -0.235349 45 V 0.197516 -0.222737 46 V 0.201913 -0.240601 47 V 0.204240 -0.244152 48 V 0.208172 -0.268417 49 V 0.213879 -0.230406 50 V 0.215100 -0.230320 51 V 0.215316 -0.232410 52 V 0.220597 -0.224944 53 V 0.289532 -0.077374 54 V 0.292939 -0.123732 55 V 0.301225 -0.085607 56 V 0.302111 -0.106761 57 V 0.337420 -0.036232 Total kinetic energy from orbitals=-3.434119146536D+01 1|1| IMPERIAL COLLEGE-CHWS-137|SP|RPM6|ZDO|C8H8O2S1|OHC15|29-Jan-2018| 0||# pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||T itle Card Required||0,1|C,0,-0.656195,0.730054,-0.645152|C,0,-0.656064 ,-0.729784,-0.645312|C,0,-1.801619,-1.413617,-0.058966|C,0,-2.852868,- 0.724186,0.446357|C,0,-2.85298,0.723796,0.446569|C,0,-1.801868,1.41353 9,-0.058608|C,0,0.48497,1.413489,-0.990543|C,0,0.485254,-1.41292,-0.99 0895|H,0,-1.783823,-2.503363,-0.059341|H,0,-3.719594,-1.232152,0.86806 6|H,0,-3.71975,1.231504,0.868502|H,0,-1.78423,2.503288,-0.058646|H,0,1 .177524,1.092688,-1.762946|H,0,1.177545,-1.091888,-1.763455|S,0,1.8108 76,-0.000081,0.370431|O,0,3.125762,0.000051,-0.180699|O,0,1.422181,-0. 000245,1.740283|H,0,0.601231,2.465842,-0.757952|H,0,0.601743,-2.465292 ,-0.758488||Version=EM64W-G09RevD.01|State=1-A|HF=0.0040017|RMSD=3.427 e-009|Dipole=-1.2679815,-0.0000402,-0.7681955|PG=C01 [X(C8H8O2S1)]||@ ...THE PHYSICISTS HAVE MADE THEIR UNIVERSE, AND IF YOU DO NOT LIKE IT, YOU MUST MAKE YOUR OWN. -- E. R. HARRISON IN "COSMOLOGY" (1980) 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 Mon Jan 29 17:54:33 2018.