------------------------------------------------------------- ----------------------- !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: -156.1116268295 # ----------------------------------------------------------- $ Solvation_Details description: Details concerning solvation geom. index: 1 prop. index: 1 Epsilon: 80.4000000000 Refrac: 1.3300000000 RSolv: 1.3000000000 Surface Type: 2 Number of Points: 714 Surface Area: 413.1389482381 Dielectric Energy: -0.0021524405 # ----------------------------------------------------------- $ 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 6.5379 6.0000 -0.5379 3.8161 3.8161 -0.0000 1 0 0.8217 1.0000 0.1783 0.9214 0.9214 0.0000 2 0 0.8191 1.0000 0.1809 0.9278 0.9278 -0.0000 3 0 0.8217 1.0000 0.1783 0.9215 0.9215 -0.0000 4 0 6.1862 6.0000 -0.1862 3.8338 3.8338 -0.0000 5 0 0.8135 1.0000 0.1865 0.9301 0.9301 -0.0000 6 0 6.1861 6.0000 -0.1861 3.8338 3.8338 0.0000 7 0 0.8135 1.0000 0.1865 0.9301 0.9301 0.0000 8 0 6.5379 6.0000 -0.5379 3.8161 3.8161 -0.0000 9 0 0.8217 1.0000 0.1783 0.9214 0.9214 -0.0000 10 0 0.8217 1.0000 0.1783 0.9215 0.9215 -0.0000 11 0 0.8191 1.0000 0.1809 0.9278 0.9278 -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 0.947387 0 6 2 1 0.956968 0 6 3 1 0.947403 0 6 4 6 0.979799 4 6 5 1 0.943983 4 6 6 6 1.959706 6 6 7 1 0.943982 6 6 8 6 0.979802 8 6 9 1 0.947389 8 6 10 1 0.947398 8 6 11 1 0.956973 # ----------------------------------------------------------- $ 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: 0 number of aux JK basis functions: 0 number of aux CABS basis functions: 0 Total Energy -156.111627 # ----------------------------------------------------------- $ 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) : 0.0001279130 Electronic Contribution: 0 0 -0.000224 1 0.000054 2 -0.000083 Nuclear Contribution: 0 0 0.000194 1 -0.000020 2 0.000104 Total Dipole moment: 0 0 -0.000031 1 0.000034 2 0.000021 # ------------------------------------------------------------- ----------------------- !GEOMETRIES! ------------------------ # ------------------------------------------------------------- ------------------------ !GEOMETRY! ------------------------- Number of atoms: 12 Geometry Index: 1 Coordinates: 0 C 1.960202000000 0.078050000000 -0.000043000000 1 H 2.493898000000 -0.289698000000 0.876086000000 2 H 2.021499000000 1.163491000000 -0.000828000000 3 H 2.494421000000 -0.291208000000 -0.875233000000 4 C 0.530758000000 -0.393439000000 0.000060000000 5 H 0.387212000000 -1.466510000000 -0.000049000000 6 C -0.530832000000 0.393429000000 -0.000003000000 7 H -0.387355000000 1.466495000000 0.000044000000 8 C -1.960158000000 -0.078037000000 -0.000031000000 9 H -2.493922000000 0.290221000000 0.875829000000 10 H -2.494218000000 0.290673000000 -0.875561000000 11 H -2.021354000000 -1.163483000000 -0.000192000000