MacSPARTAN '08 build 131 (Feb 4 2009) Wavefunction Developers: B.J. Deppmeier, A.J. Driessen, T.S. Hehre, W.J. Hehre, J.A. Johnson, P.E. Klunzinger, J.M. Leonard, I.N. Pham W.J. Pietro, Jianguo Yu Q-Chem Developers: Y. Shao, L. Fusti-Molnar, Y. Jung, J. Kussmann, C. Ochsenfeld, S. T. Brown, A. T. B. Gilbert, L. V. Slipchenko,S. V. Levchenko, D. P. O'Neill, R. A. DiStasio Jr., R. C. Lochan, T. Wang, G. J. O. Beran, N. A. Besley, J. M., Herbert, C. Y. Lin, T. Van Voorhis, S. H. Chien, A. Sodt, R. P. Steele, V. A. Rassolov, P. E. Maslen, P. P. Korambath, R. D. Adamson, B. Austin, J. Baker, E. F. C. Byrd, H. Dachsel, R. J. Doerksen, A. Dreuw, B. D. Dunietz, A. D. Dutoi, T. R. Furlani, S. R. Gwaltney, A. Heyden, S. Hirata, C.-P. Hsu, G. Kedziora, R. Z. Khalliulin, P. Klunzinger, A. M. Lee, M. S. Lee, W. Liang, I. Lotan, N. Nair, B. Peters, E. I. Proynov, P. A. Pieniazek, Y. M. Rhee, J. Ritchie, E. Rosta, C. D. Sherrill, A. C. Simmonett, J. E. Subotnik, H. L. Woodcock III, W. Zhang, A. T. Bell, A. K. Chakraborty, D. M. Chipman, F. J. Keil, A. Warshel, W. J. Hehre, H. F. Schaefer III, J. Kong, A. I. Krylov, P. M. W. Gill, M. Head-Gordon, Wavefunction Inc. Sales: sales@wavefun.com Irvine CA Support: support@wavefun.com Web: www.wavefun.com Copyright © 1995 - 2009 ---------------------------------------------------- Job run on "dh124147.ch.liv.ac.uk" (iMac 3.06 Ghz[dual processor] Intel Pentium III) Spartan 'O6 Quantum Mechanics Module 131v4 Scratch files written to /tmp/qcscratch_craigwilson_24498// Macintosh (OS-X) Q-chem begins on Thu Jun 27 12:08:49 2013 Processing $rem in system registry ... MEM_TOTAL 928 # MB ... AO2MO_DISK 5120 # MB Processing $rem in /Applications/Spartan 08.app/Contents/SharedSupport//P4//../auxdir/config/preferences. (Site specific preferences) ... THRESH 9 ... SCF_CONVERGENCE 7 ... SMALL_PROD_XCMAT 9 ... BASIS_LIN_DEP_THRESH 5 ... SCF_ALGORITHM DIIS_GDM ... MAXSCF 100 ... MAXDIIS 50 ... THRESHDIIS -1 (i.e. don't switch on delta-E) ... ONEEXE_SPAR TRUE ... GUI GUI_SPARTAN ... TERSE_OUTPUT TRUE Processing $rem in input file ... JOBTYPE OPT ... TIDY_SYM TRUE ... EXCHANGE HF ... BASIS 3-21G* ... VARTHRESH 2 (default DFT) ... INCDFT TRUE (default DFT) ... USE_LIN_K TRUE ... GEOM_OPT_HESSIAN READ ... EXTERNAL_HESSIAN 1 ... GUI GUI_SPARTAN ... TERSE_OUTPUT TRUE Writing REM_CC_EA 0 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 Os 0.000000 0.000000 -0.035692 2 Cl 0.000000 -1.767766 1.732075 3 C -2.099999 0.000000 -0.035692 4 O -3.213815 0.000000 -0.035692 5 C 0.000000 -1.484924 -1.520615 6 O 0.000000 -2.272511 -2.308201 7 Cl 0.000000 1.767766 1.732075 8 C 2.099999 0.000000 -0.035692 9 O 3.213815 0.000000 -0.035692 10 C 0.000000 1.484924 -1.520615 11 O 0.000000 2.272511 -2.308201 ---------------------------------------------------- Molecular Point Group C2v NOp = 4 Largest Abelian Subgroup C2v NOp = 4 Nuclear Repulsion Energy = 1950.2680771783 hartrees There are 83 alpha and 83 beta electrons theFileMan(): MAXOPENFILES=974 MAX_SUB_FILE_NUM=16 Maximum size of a physical file is 2.0 GB, maximum size of a tmp-file is 32.0 GB Requested basis set is 3-21G(d)