------------------------------------------------------------- ----------------------- !PROPERTIES! ------------------------ ------------------------------------------------------------- # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 1 prop. index: 1 SCF Energy: -156.1076446068 # ----------------------------------------------------------- $ 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: 776 Surface Area: 374.9559345035 Dielectric Energy: -0.0033212997 # ----------------------------------------------------------- $ 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 6.5437 6.0000 -0.5437 3.8124 3.8124 -0.0000 1 0 0.8187 1.0000 0.1813 0.9208 0.9208 -0.0000 2 0 0.8161 1.0000 0.1839 0.9268 0.9268 -0.0000 3 0 0.8187 1.0000 0.1813 0.9208 0.9208 -0.0000 4 0 6.1950 6.0000 -0.1950 3.8286 3.8286 -0.0000 5 0 0.8078 1.0000 0.1922 0.9284 0.9284 -0.0000 6 0 6.1950 6.0000 -0.1950 3.8286 3.8286 0.0000 7 0 0.8078 1.0000 0.1922 0.9284 0.9284 0.0000 8 0 6.5437 6.0000 -0.5437 3.8124 3.8124 0.0000 9 0 0.8187 1.0000 0.1813 0.9208 0.9208 0.0000 10 0 0.8187 1.0000 0.1813 0.9208 0.9208 0.0000 11 0 0.8161 1.0000 0.1839 0.9268 0.9268 -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 0.946496 0 6 2 1 0.955931 0 6 3 1 0.946512 0 6 4 6 0.979511 4 6 5 1 0.942386 4 6 6 6 1.957225 6 6 7 1 0.942385 6 6 8 6 0.979514 8 6 9 1 0.946498 8 6 10 1 0.946507 8 6 11 1 0.955935 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 2 prop. index: 1 SCF Energy: -156.1076885468 # ----------------------------------------------------------- $ 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: 374.3031912386 Dielectric Energy: -0.0033071831 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 3 prop. index: 1 SCF Energy: -156.1076892410 # ----------------------------------------------------------- $ 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: 374.3197306380 Dielectric Energy: -0.0033098618 # ----------------------------------------------------------- $ 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 6.5437 6.0000 -0.5437 3.8131 3.8131 -0.0000 1 0 0.8186 1.0000 0.1814 0.9205 0.9205 0.0000 2 0 0.8160 1.0000 0.1840 0.9267 0.9267 -0.0000 3 0 0.8186 1.0000 0.1814 0.9205 0.9205 -0.0000 4 0 6.1953 6.0000 -0.1953 3.8295 3.8295 0.0000 5 0 0.8078 1.0000 0.1922 0.9282 0.9282 0.0000 6 0 6.1953 6.0000 -0.1953 3.8295 3.8295 0.0000 7 0 0.8078 1.0000 0.1922 0.9282 0.9282 0.0000 8 0 6.5437 6.0000 -0.5437 3.8131 3.8131 -0.0000 9 0 0.8186 1.0000 0.1814 0.9205 0.9205 -0.0000 10 0 0.8186 1.0000 0.1814 0.9205 0.9205 0.0000 11 0 0.8160 1.0000 0.1840 0.9267 0.9267 -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 0.946579 0 6 2 1 0.956091 0 6 3 1 0.946590 0 6 4 6 0.980262 4 6 5 1 0.942425 4 6 6 6 1.957728 6 6 7 1 0.942425 6 6 8 6 0.980262 8 6 9 1 0.946582 8 6 10 1 0.946586 8 6 11 1 0.956091 # ----------------------------------------------------------- $ 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) : 0.0001164121 Electronic Contribution: 0 0 -0.000006 1 0.000000 2 -0.000195 Nuclear Contribution: 0 0 0.000005 1 0.000001 2 0.000240 Total Dipole moment: 0 0 -0.000001 1 0.000001 2 0.000046 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 4 prop. index: 1 SCF Energy: -156.1076892412 # ----------------------------------------------------------- $ 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: 374.3197306380 Dielectric Energy: -0.0033098747 # ----------------------------------------------------------- $ 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) : -156.1076892412 Translational Energy (Hartree) : 0.0014162714 Rotational Energy (Hartree) : 0.0014162714 Vibrational Energy (Hartree) : 0.0024712507 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 6 174.803098 7 233.805549 8 264.349424 9 299.004036 10 530.401136 11 842.158568 12 937.936765 13 1063.765183 14 1107.621977 15 1146.848257 16 1179.956007 17 1187.396955 18 1265.068535 19 1439.725934 20 1448.816376 21 1553.378919 22 1560.223848 23 1605.189334 24 1605.537084 25 1613.385344 26 1619.382794 27 1905.949061 28 3186.763747 29 3188.442945 30 3232.945516 31 3233.472435 32 3263.088945 33 3264.265146 34 3313.317091 35 3314.006255 Zero Point Energy (Hartree) : 0.1152320111 Inner Energy (Hartree) : -155.9871534366 Enthalpy (Hartree) : -155.9862092275 Electronic entropy : 0.0000000000 Rotational entropy : 0.0114285655 Vibrational entropy : 0.0040680531 Translational entropy : 0.0114285655 Entropy : 0.0335494091 Gibbs Energy (Hartree) : -156.0197586366 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 1.957502672399 0.078146352545 -0.000003483056 1 H 2.489800868054 -0.289873552223 0.873666955225 2 H 2.018377872795 1.161411369501 -0.000651131244 3 H 2.490290636529 -0.291054452695 -0.872856902779 4 C 0.530851984866 -0.393507422143 -0.000055772725 5 H 0.388444905954 -1.464055282445 -0.000046439602 6 C -0.530838174028 0.393502271021 -0.000084005691 7 H -0.388456834460 1.464056458033 -0.000112578497 8 C -1.957479958855 -0.078146123378 0.000010715454 9 H -2.489873791033 0.290332631964 0.873424922754 10 H -2.490136910962 0.290586077703 -0.873123404830 11 H -2.018332271261 -1.161414327883 -0.000089875009 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 12 Geometry Index: 3 Coordinates: 0 C 1.957272259382 0.078383857143 0.000002683769 1 H 2.489708815609 -0.290251307618 0.873506714414 2 H 2.018233284347 1.161682559345 -0.000565690676 3 H 2.490095786683 -0.291253519134 -0.872831554217 4 C 0.530935002519 -0.393536793665 -0.000026038983 5 H 0.388710248561 -1.464198731970 0.000019038971 6 C -0.530909297234 0.393533141483 -0.000064372923 7 H -0.388698635592 1.464197577118 -0.000139236928 8 C -1.957249879280 -0.078385916974 0.000014328015 9 H -2.489778197301 0.290671228210 0.873281114467 10 H -2.489963770390 0.290827504095 -0.873067416370 11 H -2.018204617304 -1.161685598034 -0.000050569537 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 12 Geometry Index: 4 Coordinates: 0 C 1.957272259382 0.078383857143 0.000002683769 1 H 2.489708815609 -0.290251307618 0.873506714414 2 H 2.018233284347 1.161682559345 -0.000565690676 3 H 2.490095786683 -0.291253519134 -0.872831554217 4 C 0.530935002519 -0.393536793665 -0.000026038983 5 H 0.388710248561 -1.464198731970 0.000019038971 6 C -0.530909297234 0.393533141483 -0.000064372923 7 H -0.388698635592 1.464197577118 -0.000139236928 8 C -1.957249879280 -0.078385916974 0.000014328015 9 H -2.489778197301 0.290671228210 0.873281114467 10 H -2.489963770390 0.290827504095 -0.873067416370 11 H -2.018204617304 -1.161685598034 -0.000050569537