Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2460. 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\daexo6.ch k 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 -1.56515 -1.55536 0.12494 C -0.58443 -0.60616 0.64649 C -0.88554 0.81567 0.51373 C -2.13064 1.19714 -0.1436 C -3.01051 0.27106 -0.59302 C -2.71835 -1.14003 -0.45095 H -1.33632 -2.61443 0.23666 H -2.32833 2.26457 -0.24841 H -3.94754 0.55212 -1.06844 H -3.45725 -1.84963 -0.8237 O 1.45939 1.18656 -0.554 C 0.63189 -1.04372 1.10593 H 1.24731 -0.4678 1.78931 H 0.89055 -2.09475 1.12567 C 0.0425 1.76619 0.8507 H 0.86702 1.59361 1.53278 H -0.06722 2.80554 0.56384 O 3.25467 -0.65171 -0.16759 S 1.9838 -0.16855 -0.60376 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.565153 -1.555361 0.124942 2 6 0 -0.584426 -0.606157 0.646486 3 6 0 -0.885535 0.815667 0.513726 4 6 0 -2.130640 1.197135 -0.143602 5 6 0 -3.010510 0.271058 -0.593024 6 6 0 -2.718345 -1.140030 -0.450950 7 1 0 -1.336316 -2.614432 0.236662 8 1 0 -2.328333 2.264574 -0.248410 9 1 0 -3.947536 0.552116 -1.068437 10 1 0 -3.457253 -1.849626 -0.823700 11 8 0 1.459388 1.186564 -0.554002 12 6 0 0.631886 -1.043716 1.105926 13 1 0 1.247309 -0.467803 1.789305 14 1 0 0.890551 -2.094752 1.125667 15 6 0 0.042495 1.766192 0.850703 16 1 0 0.867018 1.593609 1.532784 17 1 0 -0.067224 2.805543 0.563843 18 8 0 3.254666 -0.651707 -0.167592 19 16 0 1.983795 -0.168551 -0.603763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461103 0.000000 3 C 2.496960 1.459409 0.000000 4 C 2.822787 2.503373 1.458727 0.000000 5 C 2.437281 2.862128 2.457033 1.354168 0.000000 6 C 1.354254 2.458251 2.848604 2.429444 1.448004 7 H 1.089256 2.183223 3.470670 3.911981 3.437638 8 H 3.913277 3.476082 2.182166 1.090639 2.135001 9 H 3.397258 3.948806 3.456667 2.138336 1.087671 10 H 2.136950 3.458439 3.937795 3.391930 2.179470 11 O 4.138474 2.971901 2.603127 3.613425 4.562857 12 C 2.459896 1.371845 2.471957 3.770183 4.228724 13 H 3.444246 2.163430 2.797038 4.233047 4.934615 14 H 2.706081 2.149671 3.464028 4.644907 4.875370 15 C 3.760848 2.462270 1.370508 2.456620 3.693320 16 H 4.220603 2.780501 2.171432 3.457371 4.615563 17 H 4.631836 3.451670 2.152150 2.710192 4.052763 18 O 4.912517 3.924720 4.445070 5.693884 6.347040 19 S 3.879341 2.889703 3.232727 4.359521 5.013627 6 7 8 9 10 6 C 0.000000 7 H 2.134637 0.000000 8 H 3.432850 5.002409 0.000000 9 H 2.180724 4.306829 2.495351 0.000000 10 H 1.090162 2.491520 4.304888 2.463461 0.000000 11 O 4.783002 4.784212 3.949978 5.468272 5.784855 12 C 3.695563 2.663942 4.641326 5.314663 4.592821 13 H 4.604025 3.700518 4.939978 6.016090 5.556090 14 H 4.052326 2.453433 5.590440 5.935241 4.771113 15 C 4.214578 4.633361 2.660312 4.591016 5.303395 16 H 4.925729 4.923639 3.719289 5.570547 6.009010 17 H 4.860637 5.576179 2.462725 4.774840 5.923527 18 O 5.999634 5.009274 6.299294 7.357474 6.849478 19 S 4.803878 4.208537 4.963952 5.992993 5.699069 11 12 13 14 15 11 O 0.000000 12 C 2.900736 0.000000 13 H 2.876282 1.085094 0.000000 14 H 3.729866 1.082577 1.792946 0.000000 15 C 2.077679 2.882378 2.706157 3.962536 0.000000 16 H 2.207094 2.681973 2.111834 3.710836 1.083908 17 H 2.490224 3.949608 3.734240 5.024527 1.083779 18 O 2.598380 2.941852 2.809404 3.056785 4.147433 19 S 1.453897 2.348746 2.521654 2.810046 3.102797 16 17 18 19 16 H 0.000000 17 H 1.811198 0.000000 18 O 3.692369 4.850003 0.000000 19 S 2.986173 3.796738 1.427865 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 -1.565153 -1.555361 0.124942 2 6 0 -0.584426 -0.606157 0.646486 3 6 0 -0.885535 0.815667 0.513726 4 6 0 -2.130640 1.197135 -0.143602 5 6 0 -3.010510 0.271058 -0.593024 6 6 0 -2.718345 -1.140030 -0.450950 7 1 0 -1.336316 -2.614432 0.236662 8 1 0 -2.328333 2.264574 -0.248410 9 1 0 -3.947536 0.552116 -1.068437 10 1 0 -3.457253 -1.849626 -0.823700 11 8 0 1.459388 1.186564 -0.554002 12 6 0 0.631886 -1.043716 1.105926 13 1 0 1.247309 -0.467803 1.789305 14 1 0 0.890551 -2.094752 1.125667 15 6 0 0.042495 1.766192 0.850703 16 1 0 0.867018 1.593609 1.532784 17 1 0 -0.067224 2.805543 0.563843 18 8 0 3.254666 -0.651707 -0.167592 19 16 0 1.983795 -0.168551 -0.603763 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0111585 0.6909264 0.5919812 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 337.3187427855 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) = -0.372774011561E-02 A.U. after 21 cycles NFock= 20 Conv=0.66D-08 -V/T= 0.9999 ********************************************************************** 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 -- -1.16873 -1.10168 -1.08057 -1.01846 -0.99244 Alpha occ. eigenvalues -- -0.90569 -0.84891 -0.77590 -0.74767 -0.71677 Alpha occ. eigenvalues -- -0.63687 -0.61354 -0.59377 -0.56141 -0.54489 Alpha occ. eigenvalues -- -0.54017 -0.53153 -0.51863 -0.51312 -0.49682 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44366 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38040 -0.34387 -0.31284 Alpha virt. eigenvalues -- -0.03884 -0.01310 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10095 0.13863 0.14011 0.15605 Alpha virt. eigenvalues -- 0.16548 0.17958 0.18550 0.18986 0.20314 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22122 0.22268 0.23445 0.27926 0.28866 Alpha virt. eigenvalues -- 0.29456 0.29991 0.33110 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.259795 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.795486 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142512 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.069794 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.221131 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.055098 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 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 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 0.839406 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856676 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.845512 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858724 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.638838 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.543433 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.821402 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.823289 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.089209 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852383 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.852237 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.633203 19 S 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 C 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 S 4.801871 Mulliken charges: 1 1 C -0.259795 2 C 0.204514 3 C -0.142512 4 C -0.069794 5 C -0.221131 6 C -0.055098 7 H 0.160594 8 H 0.143324 9 H 0.154488 10 H 0.141276 11 O -0.638838 12 C -0.543433 13 H 0.178598 14 H 0.176711 15 C -0.089209 16 H 0.147617 17 H 0.147763 18 O -0.633203 19 S 1.198129 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.099201 2 C 0.204514 3 C -0.142512 4 C 0.073530 5 C -0.066643 6 C 0.086178 11 O -0.638838 12 C -0.188125 15 C 0.206172 18 O -0.633203 19 S 1.198129 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8211 Y= 0.5592 Z= -0.3805 Tot= 2.9011 N-N= 3.373187427855D+02 E-N=-6.031540544013D+02 KE=-3.430481208275D+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,-1.565153,-1.555361,0.124942|C,0,-0.584426,-0.606157,0.646 486|C,0,-0.885535,0.815667,0.513726|C,0,-2.13064,1.197135,-0.143602|C, 0,-3.01051,0.271058,-0.593024|C,0,-2.718345,-1.14003,-0.45095|H,0,-1.3 36316,-2.614432,0.236662|H,0,-2.328333,2.264574,-0.24841|H,0,-3.947536 ,0.552116,-1.068437|H,0,-3.457253,-1.849626,-0.8237|O,0,1.459388,1.186 564,-0.554002|C,0,0.631886,-1.043716,1.105926|H,0,1.247309,-0.467803,1 .789305|H,0,0.890551,-2.094752,1.125667|C,0,0.042495,1.766192,0.850703 |H,0,0.867018,1.593609,1.532784|H,0,-0.067224,2.805543,0.563843|O,0,3. 254666,-0.651707,-0.167592|S,0,1.983795,-0.168551,-0.603763||Version=E M64W-G09RevD.01|State=1-A|HF=-0.0037277|RMSD=6.579e-009|Dipole=-1.1099 177,0.2199903,-0.149697|PG=C01 [X(C8H8O2S1)]||@ DON'T WORRY CHARLIE BROWN...WE LEARN MORE FROM LOSING THAN WE DO FROM WINNING. THEN THAT MAKES ME THE SMARTEST PERSON IN THE WORLD... CHARLES SCHULZ 'PEANUTS' Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 21 16:54:06 2017.