HyperChem log start -- Mon Nov 22 02:39:25 2010. Single Point, SemiEmpirical, molecule = NO.hin. ExtendedHuckel Extended-Huckel Calculation: Doublet State Calculation Number of Electrons = 11 Starting Extended-Huckel calculation with 8 orbitals Charge on the System = 0 Total Orbitals = 8 Number of Double Occupied Levels = 5 Number of Single Occupied Levels = 1 Unweighted Huckel Constant = 1.7500000 d Orbitals on Si...Cl If Any Not Included Eigenvalues (eV) and Eigenvectors Mol. Orbital 1 2 3 4 5 6 Symmetry: 1 SI 2 SI 1 PI 1 PI 3 SI 2 PI Eigenvalue -35.72756 -21.91943 -16.06842 -16.06842 -14.62880 -11.11888 S N 1 0.42852 0.69013 -0.00000 0.00000 -0.27622 -0.00000 Px N 1 0.00000 0.00000 0.05359 -0.51543 -0.00000 0.73567 Py N 1 -0.00000 0.00000 -0.51543 -0.05359 0.00000 -0.48799 Pz N 1 -0.06094 0.35861 -0.00000 0.00000 -0.58628 -0.00000 S O 2 0.73800 -0.45224 0.00000 0.00000 -0.14364 0.00000 Px O 2 0.00000 0.00000 0.07772 -0.74760 -0.00000 -0.57912 Py O 2 0.00000 -0.00000 -0.74760 -0.07772 0.00000 0.38414 Pz O 2 -0.01071 0.42322 0.00000 -0.00000 0.68626 0.00000 Mol. Orbital 7 8 Symmetry: 2 PI 4 SI Eigenvalue -11.11888 25.13020 S N 1 0.00000 0.91080 Px N 1 -0.48799 -0.00000 Py N 1 -0.73567 0.00000 Pz N 1 0.00000 -1.06869 S O 2 -0.00000 -0.95579 Px O 2 0.38414 0.00000 Py O 2 0.57912 0.00000 Pz O 2 -0.00000 -0.92216 Energy=-5072.131610 Symmetry=C*V ********************************* RESULTS ********************************* Sum of One-Electron Energies = -5072.1316100 (kcal/mol) Sum of One-Electron Energies = -8.082794841 (a.u.) ----- Molecular Point Group: C*V ----- ----- EIGENVALUES(eV) AND SYMMETRIES ----- Symmetry: 1 SI 2 SI 1 PI 1 PI 3 SI Eigenvalue: -35.727557 -21.919429 -16.068421 -16.068421 -14.628796 Symmetry: 2 PI 2 PI 4 SI Eigenvalue: -11.118883 -11.118883 25.130196 ----- ATOMIC ORBITAL ELECTRON POPULATIONS ----- AO: 1 S N 1 Px N 1 Py N 1 Pz N 2 S O 1.573488 1.153740 0.901663 1.218776 1.675376 AO: 2 Px O 2 Py O 2 Pz O 1.540704 1.403893 1.532360 ----- NET CHARGES AND COORDINATES ----- Atom Z Charge Coordinates(Angstrom) x y z 1 7 0.152333 0.00000 0.00000 0.00000 2 8 -0.152333 -0.00000 -0.00000 -1.13538 HyperChem log stop -- Mon Nov 22 02:39:32 2010.