HyperChem log start -- Mon Nov 22 02:52:10 2010. Single Point, SemiEmpirical, molecule = CO2.hin. ExtendedHuckel Extended-Huckel Calculation: Singlet State Calculation Number of Electrons = 16 Starting Extended-Huckel calculation with 12 orbitals Charge on the System = 0 Total Orbitals = 12 Number of Double Occupied Levels = 8 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 SIG 1 SIU 2 SIG 1 PIU 1 PIU 2 SIU Eigenvalue -35.66279 -32.62765 -17.42990 -16.04306 -16.04306 -15.20279 S C 1 -0.34847 -0.00000 -0.32298 -0.00000 0.00000 0.00000 Px C 1 -0.00000 0.00000 0.00000 -0.39907 -0.01106 0.00000 Py C 1 0.00000 -0.00000 -0.00000 0.01106 -0.39907 -0.00000 Pz C 1 -0.00000 0.17046 0.00000 0.00000 -0.00000 0.19008 S O 2 -0.53546 -0.62470 0.27101 0.00000 -0.00000 0.10368 Px O 2 -0.00000 -0.00000 0.00000 -0.55754 -0.01545 -0.00000 Py O 2 -0.00000 -0.00000 -0.00000 0.01545 -0.55754 -0.00000 Pz O 2 0.01760 0.03612 -0.56757 -0.00000 0.00000 -0.65368 S O 3 -0.53546 0.62470 0.27101 0.00000 0.00000 -0.10368 Px O 3 -0.00000 -0.00000 0.00000 -0.55754 -0.01545 0.00000 Py O 3 -0.00000 -0.00000 -0.00000 0.01545 -0.55754 -0.00000 Pz O 3 -0.01760 0.03612 0.56757 -0.00000 0.00000 -0.65368 Mol. Orbital 7 8 9 10 11 12 Symmetry: 1 PIG 1 PIG 2 PIU 2 PIU 3 SIG 3 SIU Eigenvalue -14.73920 -14.73920 -7.64728 -7.64728 20.13610 55.52403 S C 1 0.00000 -0.00000 -0.00000 0.00000 1.35217 0.00000 Px C 1 -0.00000 -0.00000 0.69347 0.70064 -0.00000 -0.00000 Py C 1 -0.00000 0.00000 -0.70064 0.69347 0.00000 0.00000 Pz C 1 -0.00000 0.00000 0.00000 0.00000 0.00000 -1.76643 S O 2 -0.00000 0.00000 0.00000 0.00000 -0.66778 -0.95701 Px O 2 -0.53340 0.46714 -0.35274 -0.35639 0.00000 0.00000 Py O 2 0.46714 0.53340 0.35639 -0.35274 0.00000 0.00000 Pz O 2 0.00000 -0.00000 0.00000 -0.00000 -0.59033 -0.65467 S O 3 0.00000 -0.00000 -0.00000 -0.00000 -0.66778 0.95701 Px O 3 0.53340 -0.46714 -0.35274 -0.35639 0.00000 0.00000 Py O 3 -0.46714 -0.53340 0.35639 -0.35274 -0.00000 0.00000 Pz O 3 0.00000 -0.00000 -0.00000 0.00000 0.59033 -0.65467 Energy=-7494.255370 Symmetry=D*H ********************************* RESULTS ********************************* Sum of One-Electron Energies = -7494.2553701 (kcal/mol) Sum of One-Electron Energies = -11.942617681 (a.u.) ----- Molecular Point Group: D*H ----- ----- EIGENVALUES(eV) AND SYMMETRIES ----- Symmetry: 1 SIG 1 SIU 2 SIG 1 PIU 1 PIU Eigenvalue: -35.662792 -32.627648 -17.429901 -16.043060 -16.043060 Symmetry: 2 SIU 1 PIG 1 PIG 2 PIU 2 PIU Eigenvalue: -15.202792 -14.739198 -14.739198 -7.647281 -7.647280 Symmetry: 3 SIG 3 SIU Eigenvalue: 20.136098 55.524032 ----- ATOMIC ORBITAL ELECTRON POPULATIONS ----- AO: 1 S C 1 Px C 1 Py C 1 Pz C 2 S O 0.841339 0.533808 0.533808 0.441583 1.681974 AO: 2 Px O 2 Py O 2 Pz O 3 S O 3 Px O 1.733096 1.733096 1.676566 1.681974 1.733096 AO: 3 Py O 3 Pz O 1.733096 1.676566 ----- NET CHARGES AND COORDINATES ----- Atom Z Charge Coordinates(Angstrom) x y z 1 6 1.649463 0.00000 0.00000 0.00000 2 8 -0.824731 0.00000 0.00000 -1.16000 3 8 -0.824731 -0.00000 0.00000 1.16000