------------------------------------------------------------- ----------------------- !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: -156.1116268376 # ----------------------------------------------------------- $ 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: -0.0021526822 # ----------------------------------------------------------- $ 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 0.8216 1.0000 0.1784 0.9215 0.9215 -0.0000 4 0 6.1862 6.0000 -0.1862 3.8338 3.8338 -0.0000 5 0 0.8136 1.0000 0.1864 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 0.8216 1.0000 0.1784 0.9214 0.9214 -0.0000 10 0 0.8216 1.0000 0.1784 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 0.947384 0 6 2 1 0.956965 0 6 3 1 0.947401 0 6 4 6 0.979800 4 6 5 1 0.943984 4 6 6 6 1.959714 6 6 7 1 0.943982 6 6 8 6 0.979803 8 6 9 1 0.947386 8 6 10 1 0.947395 8 6 11 1 0.956970 # ----------------------------------------------------------- $ PAL_Flags description: The PAL Flags geom. index: 2 prop. index: 1 Diskflag: 2 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 2 prop. index: 1 SCF Energy: -156.1116621225 # ----------------------------------------------------------- $ Solvation_Details description: Details concerning solvation geom. index: 2 prop. index: 1 Epsilon: 80.4000000000 Refrac: 1.3300000000 RSolv: 1.3000000000 Surface Type: 2 Number of Points: 714 Surface Area: 412.6525843063 Dielectric Energy: -0.0021446483 # ----------------------------------------------------------- $ PAL_Flags description: The PAL Flags geom. index: 3 prop. index: 1 Diskflag: 2 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 3 prop. index: 1 SCF Energy: -156.1116627146 # ----------------------------------------------------------- $ Solvation_Details description: Details concerning solvation geom. index: 3 prop. index: 1 Epsilon: 80.4000000000 Refrac: 1.3300000000 RSolv: 1.3000000000 Surface Type: 2 Number of Points: 714 Surface Area: 412.6747014209 Dielectric Energy: -0.0021466772 # ----------------------------------------------------------- $ Mayer_Pop description: The Mayer population analysis geom. index: 3 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 6.5378 6.0000 -0.5378 3.8168 3.8168 -0.0000 1 0 0.8215 1.0000 0.1785 0.9211 0.9211 -0.0000 2 0 0.8190 1.0000 0.1810 0.9277 0.9277 -0.0000 3 0 0.8215 1.0000 0.1785 0.9211 0.9211 -0.0000 4 0 6.1867 6.0000 -0.1867 3.8348 3.8348 -0.0000 5 0 0.8136 1.0000 0.1864 0.9300 0.9300 -0.0000 6 0 6.1867 6.0000 -0.1867 3.8348 3.8348 0.0000 7 0 0.8136 1.0000 0.1864 0.9300 0.9300 -0.0000 8 0 6.5378 6.0000 -0.5378 3.8168 3.8168 -0.0000 9 0 0.8215 1.0000 0.1785 0.9211 0.9211 -0.0000 10 0 0.8215 1.0000 0.1785 0.9211 0.9211 -0.0000 11 0 0.8190 1.0000 0.1810 0.9277 0.9277 -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 0.947458 0 6 2 1 0.957073 0 6 3 1 0.947470 0 6 4 6 0.980530 4 6 5 1 0.944025 4 6 6 6 1.960287 6 6 7 1 0.944025 6 6 8 6 0.980530 8 6 9 1 0.947462 8 6 10 1 0.947466 8 6 11 1 0.957073 # ----------------------------------------------------------- $ SCF_Electric_Properties description: The SCF Calculated Electric Properties geom. index: 3 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) : 0.0001080842 Electronic Contribution: 0 0 -0.000006 1 -0.000000 2 -0.000194 Nuclear Contribution: 0 0 0.000005 1 0.000002 2 0.000237 Total Dipole moment: 0 0 -0.000001 1 0.000001 2 0.000042 # ----------------------------------------------------------- $ Hessian description: Details about the Hessian geom. index: 3 prop. index: 1 Normal modes: Number of Rows: 36 Number of Columns: 36 0 1 2 3 4 5 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 0.000000 0.000000 0.000000 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-0.023499 31 -0.173390 -0.177112 0.063620 0.062861 0.014033 0.014537 32 0.392130 0.400567 -0.176918 -0.174392 -0.038746 -0.037648 33 0.000020 0.000022 0.030395 0.030519 0.002379 0.008065 34 0.000470 0.000490 0.623072 0.632345 0.048367 0.108837 35 -0.011450 -0.011740 0.000046 0.000047 0.000004 0.000007 # ----------------------------------------------------------- $ THERMOCHEMISTRY_Energies description: The Thermochemistry energies geom. index: 3 prop. index: 1 Temperature (Kelvin) : 298.1500000000 Pressure (atm) : 1.0000000000 Total Mass (AMU) : 56.1080000000 Spin Degeneracy : 1.0000000000 Electronic Energy (Hartree) : -156.1116627146 Translational Energy (Hartree) : 0.0014162714 Rotational Energy (Hartree) : 0.0014162714 Vibrational Energy (Hartree) : 0.0024480059 Number of frequencies : 36 Scaling Factor for frequencies : 1.0000000000 Vibrational frequencies : 0 0 0.000000 1 0.000000 2 0.000000 3 0.000000 4 0.000000 5 0.000000 6 183.233336 7 237.493174 8 264.509947 9 302.217313 10 531.549491 11 839.252391 12 936.946932 13 1064.378626 14 1106.902489 15 1144.591012 16 1177.157891 17 1184.557558 18 1264.858124 19 1445.800096 20 1452.540461 21 1554.068905 22 1560.032838 23 1611.077761 24 1611.389382 25 1620.258272 26 1626.553814 27 1906.567708 28 3183.744117 29 3185.313984 30 3229.737846 31 3230.264414 32 3260.362168 33 3261.851746 34 3308.938888 35 3311.054956 Zero Point Energy (Hartree) : 0.1152689160 Inner Energy (Hartree) : -155.9911132498 Enthalpy (Hartree) : -155.9901690408 Electronic entropy : 0.0000000000 Rotational entropy : 0.0114296760 Vibrational entropy : 0.0040061765 Translational entropy : 0.0114296760 Entropy : 0.0334886430 Gibbs Energy (Hartree) : -156.0236576837 Is Linear : false # ------------------------------------------------------------- ----------------------- !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 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 12 Geometry Index: 2 Coordinates: 0 C 1.958769363230 0.078236455324 -0.000003147559 1 H 2.490882985979 -0.289722616736 0.873841615887 2 H 2.019280039528 1.161461777331 -0.000650446215 3 H 2.491370767820 -0.290901019855 -0.873033576234 4 C 0.530840549030 -0.393420413593 -0.000054527285 5 H 0.388062668499 -1.464044933194 -0.000045609056 6 C -0.530826706557 0.393414796374 -0.000083651670 7 H -0.388073670362 1.464045555955 -0.000112722063 8 C -1.958746497338 -0.078236104650 0.000010621699 9 H -2.490955312972 0.290181525670 0.873599692425 10 H -2.491217637421 0.290433535683 -0.873299610348 11 H -2.019235549438 -1.161464558309 -0.000089639581 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 12 Geometry Index: 3 Coordinates: 0 C 1.958737944945 0.078453637168 0.000002989093 1 H 2.490762913640 -0.290080099803 0.873773258029 2 H 2.018962627992 1.161723879029 -0.000566030397 3 H 2.491148651179 -0.291081619801 -0.873099027592 4 C 0.530889362798 -0.393446999203 -0.000024921852 5 H 0.388189490618 -1.464171497732 0.000019668791 6 C -0.530863774981 0.393442929916 -0.000064152557 7 H -0.388177384857 1.464169900955 -0.000138869069 8 C -1.958715461986 -0.078455568982 0.000014081410 9 H -2.490831623862 0.290500109602 0.873547702495 10 H -2.491017118749 0.290656100227 -0.873334726914 11 H -2.018934626737 -1.161726771375 -0.000050971438