------------------------------------------------------------- ----------------------- !PROPERTIES! ------------------------ ------------------------------------------------------------- # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 1 prop. index: 1 SCF Energy: -157.1727561828 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 1 prop. index: 1 Number of Alpha Electrons 16.0000420216 Number of Beta Electrons 16.0000420216 Total number of Electrons 32.0000840431 Exchange energy 0.0000000000 Correlation energy 0.0000000000 Correlation energy NL 0.0000000000 Exchange-Correlation energy -16.7361076489 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -157.1727561828 # ----------------------------------------------------------- $ Solvation_Details description: Details concerning solvation geom. index: 1 prop. index: 1 Epsilon: 78.3550000000 Refrac: 1.3328000000 RSolv: 1.3000000000 Surface Type: 2 Number of Points: 780 Surface Area: 376.7498965925 Dielectric Energy: -0.0034656752 # ----------------------------------------------------------- $ 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 6.5443 6.0000 -0.5443 3.8520 3.8520 -0.0000 1 0 0.8210 1.0000 0.1790 0.9277 0.9277 -0.0000 2 0 0.8236 1.0000 0.1764 0.9345 0.9345 -0.0000 3 0 0.8210 1.0000 0.1790 0.9277 0.9277 -0.0000 4 0 6.1507 6.0000 -0.1507 3.9092 3.9092 -0.0000 5 0 0.8393 1.0000 0.1607 0.9383 0.9383 0.0000 6 0 6.1507 6.0000 -0.1507 3.9092 3.9092 0.0000 7 0 0.8393 1.0000 0.1607 0.9383 0.9383 -0.0000 8 0 6.5443 6.0000 -0.5443 3.8520 3.8520 0.0000 9 0 0.8210 1.0000 0.1790 0.9277 0.9277 0.0000 10 0 0.8210 1.0000 0.1790 0.9277 0.9277 -0.0000 11 0 0.8236 1.0000 0.1764 0.9345 0.9345 -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 0.941043 0 6 2 1 0.951276 0 6 3 1 0.941053 0 6 4 6 1.008565 4 6 5 1 0.934749 4 6 6 6 1.966087 6 6 7 1 0.934749 6 6 8 6 1.008565 8 6 9 1 0.941046 8 6 10 1 0.941050 8 6 11 1 0.951276 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 2 prop. index: 1 SCF Energy: -157.1727685128 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 2 prop. index: 1 Number of Alpha Electrons 16.0000415131 Number of Beta Electrons 16.0000415131 Total number of Electrons 32.0000830262 Exchange energy 0.0000000000 Correlation energy 0.0000000000 Correlation energy NL 0.0000000000 Exchange-Correlation energy -16.7394866088 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -157.1727685128 # ----------------------------------------------------------- $ Solvation_Details description: Details concerning solvation geom. index: 2 prop. index: 1 Epsilon: 78.3550000000 Refrac: 1.3328000000 RSolv: 1.3000000000 Surface Type: 2 Number of Points: 776 Surface Area: 376.4490170026 Dielectric Energy: -0.0034573493 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 3 prop. index: 1 SCF Energy: -157.1727698312 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 3 prop. index: 1 Number of Alpha Electrons 16.0000411192 Number of Beta Electrons 16.0000411192 Total number of Electrons 32.0000822384 Exchange energy 0.0000000000 Correlation energy 0.0000000000 Correlation energy NL 0.0000000000 Exchange-Correlation energy -16.7397937726 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -157.1727698312 # ----------------------------------------------------------- $ Solvation_Details description: Details concerning solvation geom. index: 3 prop. index: 1 Epsilon: 78.3550000000 Refrac: 1.3328000000 RSolv: 1.3000000000 Surface Type: 2 Number of Points: 776 Surface Area: 376.4216275063 Dielectric Energy: -0.0034578148 # ----------------------------------------------------------- $ 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 6.5444 6.0000 -0.5444 3.8524 3.8524 0.0000 1 0 0.8210 1.0000 0.1790 0.9275 0.9275 -0.0000 2 0 0.8236 1.0000 0.1764 0.9345 0.9345 -0.0000 3 0 0.8210 1.0000 0.1790 0.9276 0.9276 0.0000 4 0 6.1507 6.0000 -0.1507 3.9095 3.9095 -0.0000 5 0 0.8393 1.0000 0.1607 0.9384 0.9384 -0.0000 6 0 6.1507 6.0000 -0.1507 3.9095 3.9095 0.0000 7 0 0.8393 1.0000 0.1607 0.9384 0.9384 -0.0000 8 0 6.5444 6.0000 -0.5444 3.8524 3.8524 0.0000 9 0 0.8210 1.0000 0.1790 0.9275 0.9275 0.0000 10 0 0.8210 1.0000 0.1790 0.9276 0.9276 0.0000 11 0 0.8236 1.0000 0.1764 0.9345 0.9345 -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 0.941026 0 6 2 1 0.951329 0 6 3 1 0.941033 0 6 4 6 1.009052 4 6 5 1 0.934744 4 6 6 6 1.965973 6 6 7 1 0.934744 6 6 8 6 1.009053 8 6 9 1 0.941028 8 6 10 1 0.941031 8 6 11 1 0.951328 # ----------------------------------------------------------- $ 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) : 0.0000632424 Electronic Contribution: 0 0 0.000000 1 0.000002 2 -0.000038 Nuclear Contribution: 0 0 0.000000 1 -0.000001 2 0.000063 Total Dipole moment: 0 0 0.000000 1 0.000000 2 0.000025 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 4 prop. index: 1 SCF Energy: -157.1727698343 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 4 prop. index: 1 Number of Alpha Electrons 16.0000411192 Number of Beta Electrons 16.0000411192 Total number of Electrons 32.0000822383 Exchange energy 0.0000000000 Correlation energy 0.0000000000 Correlation energy NL 0.0000000000 Exchange-Correlation energy -16.7397971707 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -157.1727698343 # ----------------------------------------------------------- $ Solvation_Details description: Details concerning solvation geom. index: 4 prop. index: 1 Epsilon: 78.3550000000 Refrac: 1.3328000000 RSolv: 1.3000000000 Surface Type: 2 Number of Points: 776 Surface Area: 376.4216275063 Dielectric Energy: -0.0034578367 # ----------------------------------------------------------- $ THERMOCHEMISTRY_Energies description: The Thermochemistry energies geom. index: 4 prop. index: 1 Temperature (Kelvin) : 298.1500000000 Pressure (atm) : 1.0000000000 Total Mass (AMU) : 56.1080000000 Spin Degeneracy : 1.0000000000 Electronic Energy (Hartree) : -157.1727698343 Translational Energy (Hartree) : 0.0014162714 Rotational Energy (Hartree) : 0.0014162714 Vibrational Energy (Hartree) : 0.0026925678 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 6 157.599671 7 223.078822 8 237.455801 9 280.498930 10 504.739553 11 765.035092 12 891.218204 13 991.780111 14 1008.275560 15 1081.408326 16 1087.201138 17 1108.504893 18 1185.655485 19 1338.504801 20 1339.820666 21 1434.837318 22 1437.007779 23 1488.242010 24 1488.285115 25 1503.516828 26 1510.082129 27 1809.038968 28 3073.926120 29 3075.247024 30 3141.938548 31 3142.350642 32 3162.611851 33 3163.042804 34 3179.645717 35 3180.370374 Zero Point Energy (Hartree) : 0.1093313611 Inner Energy (Hartree) : -157.0579133625 Enthalpy (Hartree) : -157.0569691535 Electronic entropy : 0.0000000000 Rotational entropy : 0.0114399338 Vibrational entropy : 0.0044842546 Translational entropy : 0.0114399338 Entropy : 0.0339769789 Gibbs Energy (Hartree) : -157.0909461324 Is Linear : false # ------------------------------------------------------------- ----------------------- !GEOMETRIES! ------------------------ # ------------------------------------------------------------- ------------------------ !GEOMETRY! ------------------------- Number of atoms: 12 Geometry Index: 1 Coordinates: 0 C -1.960720000000 -0.079245000000 0.000000000000 1 H -2.500706000000 0.290014000000 0.882484000000 2 H -2.018945000000 -1.174085000000 -0.000553000000 3 H -2.500999000000 0.290936000000 -0.881912000000 4 C -0.535992000000 0.395999000000 0.000021000000 5 H -0.389679000000 1.478877000000 0.000084000000 6 C 0.535991000000 -0.395997000000 -0.000034000000 7 H 0.389676000000 -1.478874000000 -0.000135000000 8 C 1.960720000000 0.079243000000 0.000007000000 9 H 2.500796000000 -0.290414000000 0.882267000000 10 H 2.500908000000 -0.290541000000 -0.882130000000 11 H 2.018949000000 1.174083000000 -0.000063000000 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 12 Geometry Index: 2 Coordinates: 0 C -1.958659731752 -0.079198942810 0.000004160883 1 H -2.498487343592 0.289866964401 0.880967435794 2 H -2.015450709713 -1.173294301491 -0.000485929218 3 H -2.498743148903 0.290684808476 -0.880454280841 4 C -0.535484141430 0.396377119883 0.000019113062 5 H -0.388406255565 1.478861514469 0.000107229167 6 C 0.535483616191 -0.396376090408 -0.000050428374 7 H 0.388404385472 -1.478860392888 -0.000159542174 8 C 1.958659684332 0.079197535886 0.000007426394 9 H 2.498564304633 -0.290245752829 0.880763835444 10 H 2.498665431687 -0.290309445265 -0.880658329701 11 H 2.015452908641 1.173292982576 -0.000024690436 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 12 Geometry Index: 3 Coordinates: 0 C -1.958069819202 -0.079220485059 0.000005836987 1 H -2.498355462789 0.289943502611 0.880591159921 2 H -2.013906401261 -1.173283406033 -0.000423224948 3 H -2.498562563639 0.290659074089 -0.880148448266 4 C -0.535292510234 0.396677234190 0.000029203654 5 H -0.387483220758 1.479021643113 0.000135996035 6 C 0.535292200582 -0.396676880706 -0.000054732740 7 H 0.387482122039 -1.479021312136 -0.000176785540 8 C 1.958069737011 0.079219408883 0.000005405918 9 H 2.498419396465 -0.290302291951 0.880400223763 10 H 2.498498089721 -0.290302901272 -0.880339618144 11 H 2.013907432065 1.173282414270 0.000010983360 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 12 Geometry Index: 4 Coordinates: 0 C -1.958069819202 -0.079220485059 0.000005836987 1 H -2.498355462789 0.289943502611 0.880591159921 2 H -2.013906401261 -1.173283406033 -0.000423224948 3 H -2.498562563639 0.290659074089 -0.880148448266 4 C -0.535292510234 0.396677234190 0.000029203654 5 H -0.387483220758 1.479021643113 0.000135996035 6 C 0.535292200582 -0.396676880706 -0.000054732740 7 H 0.387482122039 -1.479021312136 -0.000176785540 8 C 1.958069737011 0.079219408883 0.000005405918 9 H 2.498419396465 -0.290302291951 0.880400223763 10 H 2.498498089721 -0.290302901272 -0.880339618144 11 H 2.013907432065 1.173282414270 0.000010983360