------------------------------------------------------------- ----------------------- !PROPERTIES! ------------------------ ------------------------------------------------------------- # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 1 prop. index: 1 SCF Energy: -156.1070535061 # ----------------------------------------------------------- $ 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 6.5282 6.0000 -0.5282 3.8180 3.8180 0.0000 1 0 0.8263 1.0000 0.1737 0.9224 0.9224 0.0000 2 0 0.8253 1.0000 0.1747 0.9294 0.9294 -0.0000 3 0 0.8263 1.0000 0.1737 0.9224 0.9224 0.0000 4 0 6.1665 6.0000 -0.1665 3.8483 3.8483 0.0000 5 0 0.8274 1.0000 0.1726 0.9319 0.9319 0.0000 6 0 6.1665 6.0000 -0.1665 3.8483 3.8483 0.0000 7 0 0.8274 1.0000 0.1726 0.9319 0.9319 0.0000 8 0 6.5282 6.0000 -0.5282 3.8180 3.8180 -0.0000 9 0 0.8263 1.0000 0.1737 0.9224 0.9224 -0.0000 10 0 0.8263 1.0000 0.1737 0.9224 0.9224 -0.0000 11 0 0.8253 1.0000 0.1747 0.9294 0.9294 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 0.949461 0 6 2 1 0.955524 0 6 3 1 0.949458 0 6 4 6 0.979679 4 6 5 1 0.951174 4 6 6 6 1.966490 6 6 7 1 0.951174 6 6 8 6 0.979679 8 6 9 1 0.949460 8 6 10 1 0.949459 8 6 11 1 0.955523 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 2 prop. index: 1 SCF Energy: -156.1071008107 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 3 prop. index: 1 SCF Energy: -156.1071009687 # ----------------------------------------------------------- $ 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 6.5284 6.0000 -0.5284 3.8187 3.8187 -0.0000 1 0 0.8261 1.0000 0.1739 0.9222 0.9222 0.0000 2 0 0.8252 1.0000 0.1748 0.9292 0.9292 -0.0000 3 0 0.8261 1.0000 0.1739 0.9221 0.9221 -0.0000 4 0 6.1669 6.0000 -0.1669 3.8495 3.8495 0.0000 5 0 0.8274 1.0000 0.1726 0.9317 0.9317 -0.0000 6 0 6.1669 6.0000 -0.1669 3.8495 3.8495 0.0000 7 0 0.8274 1.0000 0.1726 0.9317 0.9317 -0.0000 8 0 6.5284 6.0000 -0.5284 3.8187 3.8187 0.0000 9 0 0.8261 1.0000 0.1739 0.9221 0.9221 -0.0000 10 0 0.8261 1.0000 0.1739 0.9221 0.9221 -0.0000 11 0 0.8252 1.0000 0.1748 0.9292 0.9292 -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 0.949552 0 6 2 1 0.955635 0 6 3 1 0.949549 0 6 4 6 0.980458 4 6 5 1 0.951207 4 6 6 6 1.967410 6 6 7 1 0.951207 6 6 8 6 0.980458 8 6 9 1 0.949550 8 6 10 1 0.949550 8 6 11 1 0.955635 # ----------------------------------------------------------- $ 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) : 0.1366669125 Electronic Contribution: 0 0 -0.000000 1 1.738863 2 0.000009 Nuclear Contribution: 0 0 -0.000000 1 -1.792631 2 -0.000013 Total Dipole moment: 0 0 -0.000000 1 -0.053768 2 -0.000004 # ----------------------------------------------------------- $ Hessian description: Details about the Hessian geom. index: 3 prop. index: 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----------------------------------------------------------- $ 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) : -156.1071009687 Translational Energy (Hartree) : 0.0014162714 Rotational Energy (Hartree) : 0.0014162714 Vibrational Energy (Hartree) : 0.0024733287 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 6 133.123952 7 138.645825 8 311.058586 9 430.162060 10 609.155342 11 769.789889 12 924.783438 13 1046.484223 14 1116.546927 15 1116.708938 16 1177.314975 17 1181.986574 18 1264.859635 19 1406.367371 20 1530.580712 21 1573.764466 22 1587.392046 23 1628.595286 24 1633.173735 25 1635.564434 26 1643.089685 27 1906.837240 28 3191.355413 29 3194.465643 30 3233.785536 31 3234.757471 32 3281.171597 33 3302.393860 34 3308.028078 35 3335.348138 Zero Point Energy (Hartree) : 0.1158386526 Inner Energy (Hartree) : -155.9859564447 Enthalpy (Hartree) : -155.9850122356 Electronic entropy : 0.0000000000 Rotational entropy : 0.0115757944 Vibrational entropy : 0.0042691520 Translational entropy : 0.0115757944 Entropy : 0.0338977369 Gibbs Energy (Hartree) : -156.0189099725 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 -1.594417093433 -0.520223242708 -0.000005225591 1 H -2.241478972051 -0.493182939576 0.873119339308 2 H -1.076565785555 -1.470182791021 0.000134256601 3 H -2.241289985530 -0.493330561283 -0.873276055005 4 C -0.661218473366 0.659499968123 -0.000000073713 5 H -1.153645373490 1.619176914081 -0.000011081855 6 C 0.661219318422 0.659501642365 0.000007617779 7 H 1.153640516993 1.619181207654 0.000012806708 8 C 1.594417494856 -0.520221166338 0.000008316547 9 H 2.241398414626 -0.493242481910 -0.873179293018 10 H 2.241376401472 -0.493266369705 0.873212890483 11 H 1.076567537055 -1.470181179683 -0.000017498244 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 12 Geometry Index: 3 Coordinates: 0 C -1.594414612372 -0.520234067542 -0.000007542913 1 H -2.241456313398 -0.493165019623 0.873275869693 2 H -1.076393347008 -1.470236942810 0.000117290022 3 H -2.241285691266 -0.493297805122 -0.873422404030 4 C -0.661220913110 0.659399342545 -0.000001958357 5 H -1.153642436538 1.619291482579 -0.000009964481 6 C 0.661221325802 0.659400840427 0.000005959861 7 H 1.153638764389 1.619294983662 0.000007482653 8 C 1.594415546216 -0.520231590731 0.000010984891 9 H 2.241383933660 -0.493220838992 -0.873329285001 10 H 2.241362548913 -0.493236558790 0.873367395753 11 H 1.076395194712 -1.470234825603 -0.000007828091