------------------------------------------------------------- ----------------------- !PROPERTIES! ------------------------ ------------------------------------------------------------- # ----------------------------------------------------------- $ PAL_Flags description: The PAL Flags geom. index: 1 prop. index: 1 Diskflag: 2 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 1 prop. index: 1 SCF Energy: -157.1723932858 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 1 prop. index: 1 Number of Alpha Electrons 16.0000330071 Number of Beta Electrons 16.0000330071 Total number of Electrons 32.0000660142 Exchange energy 0.0000000000 Correlation energy 0.0000000000 Correlation energy NL 0.0000000000 Exchange-Correlation energy -16.7592767365 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -157.1723932858 # ----------------------------------------------------------- $ Mayer_Pop description: The Mayer population analysis geom. index: 1 prop. index: 1 Number of atoms : 12 Threshold for printing : 0.1000000 Number of bond orders printed : 11 NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 0 6.5215 6.0000 -0.5215 3.8619 3.8619 -0.0000 1 0 0.8299 1.0000 0.1701 0.9291 0.9291 -0.0000 2 0 0.8363 1.0000 0.1637 0.9390 0.9390 -0.0000 3 0 0.8299 1.0000 0.1701 0.9291 0.9291 -0.0000 4 0 6.1253 6.0000 -0.1253 3.9420 3.9420 0.0000 5 0 0.8572 1.0000 0.1428 0.9388 0.9388 0.0000 6 0 6.1253 6.0000 -0.1253 3.9420 3.9420 0.0000 7 0 0.8572 1.0000 0.1428 0.9388 0.9388 0.0000 8 0 6.5215 6.0000 -0.5215 3.8619 3.8619 0.0000 9 0 0.8299 1.0000 0.1701 0.9291 0.9291 -0.0000 10 0 0.8299 1.0000 0.1701 0.9291 0.9291 -0.0000 11 0 0.8363 1.0000 0.1637 0.9390 0.9390 -0.0000 Bond orders larger than 0.1000000 Atom A A.N. of A Atom B A.N. of B Bond order 0 6 1 1 0.945037 0 6 2 1 0.949364 0 6 3 1 0.945034 0 6 4 6 1.015454 4 6 5 1 0.938867 4 6 6 6 1.989552 6 6 7 1 0.938867 6 6 8 6 1.015453 8 6 9 1 0.945036 8 6 10 1 0.945035 8 6 11 1 0.949363 # ----------------------------------------------------------- $ Calculation_Info description: Details of the calculation geom. index: 1 prop. index: 1 Multiplicity: 1 Charge: 0 number of atoms: 12 number of electrons: 0 number of frozen core electrons: 1 number of correlated electrons: 0 number of basis functions: 72 number of aux C basis functions: 0 number of aux J basis functions: 284 number of aux JK basis functions: 0 number of aux CABS basis functions: 0 Total Energy -157.172393 # ----------------------------------------------------------- $ SCF_Electric_Properties description: The SCF Calculated Electric Properties geom. index: 1 prop. index: 1 Filename : buthen.scfp Do Dipole Moment Calculation : true Do Quadrupole Moment Calculation : false Do Polarizability Calculation : false ** Dipole moment part of electric properties ** Magnitude of dipole moment (Debye) : 0.1505916688 Electronic Contribution: 0 0 0.000005 1 1.735697 2 0.000006 Nuclear Contribution: 0 0 -0.000006 1 -1.794943 2 -0.000005 Total Dipole moment: 0 0 -0.000001 1 -0.059246 2 0.000001 # ------------------------------------------------------------- ----------------------- !GEOMETRIES! ------------------------ # ------------------------------------------------------------- ------------------------ !GEOMETRY! ------------------------- Number of atoms: 12 Geometry Index: 1 Coordinates: 0 C 1.596841000000 -0.520708000000 -0.000005000000 1 H 2.245760000000 -0.493487000000 -0.875071000000 2 H 1.078517000000 -1.473420000000 -0.000173000000 3 H 2.245541000000 -0.493668000000 0.875231000000 4 C 0.661984000000 0.660354000000 0.000005000000 5 H 1.155684000000 1.622688000000 0.000032000000 6 C -0.661984000000 0.660356000000 -0.000002000000 7 H -1.155676000000 1.622696000000 -0.000045000000 8 C -1.596840000000 -0.520708000000 0.000002000000 9 H -2.245679000000 -0.493553000000 0.875133000000 10 H -2.245632000000 -0.493601000000 -0.875165000000 11 H -1.078520000000 -1.473420000000 0.000052000000