------------------------------------------------------------- ----------------------- !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: -156.1091740042 # ----------------------------------------------------------- $ 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: 698 Surface Area: 413.0394579726 Dielectric Energy: -0.0022585674 # ----------------------------------------------------------- $ 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 6.5446 6.0000 -0.5446 3.8090 3.8090 -0.0000 1 0 0.8194 1.0000 0.1806 0.9213 0.9213 0.0000 2 0 0.8142 1.0000 0.1858 0.9259 0.9259 -0.0000 3 0 0.8194 1.0000 0.1806 0.9213 0.9213 0.0000 4 0 6.1891 6.0000 -0.1891 3.8345 3.8345 0.0000 5 0 0.8134 1.0000 0.1866 0.9278 0.9278 0.0000 6 0 6.1891 6.0000 -0.1891 3.8345 3.8345 0.0000 7 0 0.8134 1.0000 0.1866 0.9278 0.9278 0.0000 8 0 6.5446 6.0000 -0.5446 3.8090 3.8090 -0.0000 9 0 0.8194 1.0000 0.1806 0.9213 0.9213 0.0000 10 0 0.8194 1.0000 0.1806 0.9213 0.9213 -0.0000 11 0 0.8142 1.0000 0.1858 0.9259 0.9259 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 0.947545 0 6 2 1 0.952004 0 6 3 1 0.947542 0 6 4 6 0.979046 4 6 5 1 0.947882 4 6 6 6 1.958550 6 6 7 1 0.947882 6 6 8 6 0.979046 8 6 9 1 0.947544 8 6 10 1 0.947544 8 6 11 1 0.952003 # ----------------------------------------------------------- $ 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: -156.1092097852 # ----------------------------------------------------------- $ 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: 694 Surface Area: 412.4405336450 Dielectric Energy: -0.0022508251 # ----------------------------------------------------------- $ 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: -156.1092105281 # ----------------------------------------------------------- $ 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: 694 Surface Area: 412.4283343266 Dielectric Energy: -0.0022530007 # ----------------------------------------------------------- $ 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 3.8098 3.8098 -0.0000 1 0 0.8192 1.0000 0.1808 0.9210 0.9210 -0.0000 2 0 0.8140 1.0000 0.1860 0.9258 0.9258 0.0000 3 0 0.8192 1.0000 0.1808 0.9210 0.9210 0.0000 4 0 6.1898 6.0000 -0.1898 3.8356 3.8356 -0.0000 5 0 0.8134 1.0000 0.1866 0.9276 0.9276 0.0000 6 0 6.1898 6.0000 -0.1898 3.8356 3.8356 -0.0000 7 0 0.8134 1.0000 0.1866 0.9276 0.9276 0.0000 8 0 6.5444 6.0000 -0.5444 3.8098 3.8098 -0.0000 9 0 0.8192 1.0000 0.1808 0.9210 0.9210 -0.0000 10 0 0.8192 1.0000 0.1808 0.9210 0.9210 -0.0000 11 0 0.8140 1.0000 0.1860 0.9258 0.9258 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 0.947609 0 6 2 1 0.952078 0 6 3 1 0.947607 0 6 4 6 0.979803 4 6 5 1 0.947899 4 6 6 6 1.959185 6 6 7 1 0.947899 6 6 8 6 0.979803 8 6 9 1 0.947608 8 6 10 1 0.947608 8 6 11 1 0.952078 # ----------------------------------------------------------- $ 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) : 0.1902309381 Electronic Contribution: 0 0 0.000000 1 1.714046 2 -0.000009 Nuclear Contribution: 0 0 0.000000 1 -1.788887 2 0.000013 Total Dipole moment: 0 0 0.000000 1 -0.074841 2 0.000004 # ----------------------------------------------------------- $ 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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-0.032696 31 0.017927 -0.017522 0.002150 0.001889 -0.001189 -0.001995 32 -0.397849 0.394125 0.132133 0.108937 -0.049456 -0.042657 33 0.000008 -0.000004 0.311886 0.330673 -0.088492 -0.056070 34 -0.000016 0.000006 -0.554477 -0.578866 0.158123 0.102394 35 0.011957 -0.011777 0.000011 0.000010 -0.000003 -0.000002 # ----------------------------------------------------------- $ 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) : -156.1092105281 Translational Energy (Hartree) : 0.0014162714 Rotational Energy (Hartree) : 0.0014162714 Vibrational Energy (Hartree) : 0.0024861667 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 6 133.924026 7 134.315404 8 311.088125 9 430.830365 10 606.908411 11 764.636031 12 921.435840 13 1038.866321 14 1112.617146 15 1114.520123 16 1173.856651 17 1180.924964 18 1258.723772 19 1394.956821 20 1524.298285 21 1563.507967 22 1578.486351 23 1614.897970 24 1615.076822 25 1620.899619 26 1628.217752 27 1897.907892 28 3187.855462 29 3191.290297 30 3230.473231 31 3230.650564 32 3278.808525 33 3299.189911 34 3304.327189 35 3330.463304 Zero Point Energy (Hartree) : 0.1154437643 Inner Energy (Hartree) : -155.9884480543 Enthalpy (Hartree) : -155.9875038452 Electronic entropy : 0.0000000000 Rotational entropy : 0.0109229578 Vibrational entropy : 0.0042957129 Translational entropy : 0.0109229578 Entropy : 0.0332714613 Gibbs Energy (Hartree) : -156.0207753065 Is Linear : false # ------------------------------------------------------------- ----------------------- !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 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 12 Geometry Index: 2 Coordinates: 0 C 1.595510323788 -0.520815583166 0.000004985859 1 H 2.243110579996 -0.492654030710 -0.872893217817 2 H 1.077582661776 -1.471065377308 -0.000134723574 3 H 2.242921361133 -0.492802489347 0.873050010160 4 C 0.661989360191 0.659564841390 0.000000181598 5 H 1.154851238766 1.619530016852 0.000011106025 6 C -0.661990178169 0.659566526488 -0.000007618413 7 H -1.154846327402 1.619534357913 -0.000012758699 8 C -1.595510715696 -0.520813522389 -0.000008189852 9 H -2.243030336081 -0.492713661495 0.872952987662 10 H -2.243007531609 -0.492738281035 -0.872986962778 11 H -1.077584436693 -1.471063797194 0.000018199828 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 12 Geometry Index: 3 Coordinates: 0 C 1.595309605779 -0.521087941347 0.000007447147 1 H 2.243033351908 -0.492426480117 -0.872884580654 2 H 1.076988132508 -1.471151932169 -0.000116576230 3 H 2.242863648397 -0.492559142869 0.873030697700 4 C 0.662039081695 0.659476607098 0.000002015734 5 H 1.154995447548 1.619505860020 0.000009743756 6 C -0.662039491030 0.659478106559 -0.000005915034 7 H -1.154991808607 1.619509322778 -0.000006733016 8 C -1.595310553275 -0.521085430168 -0.000011098375 9 H -2.242961713329 -0.492482086181 0.872937402852 10 H -2.242939730810 -0.492498086468 -0.872976260742 11 H -1.076989970786 -1.471149797137 0.000007856862