HyperChem log start -- Mon Nov 22 16:56:45 2010. Single Point, SemiEmpirical, molecule = BF3.hin. ExtendedHuckel Extended-Huckel Calculation: Singlet State Calculation Number of Electrons = 24 Starting Extended-Huckel calculation with 16 orbitals Charge on the System = 0 Total Orbitals = 16 Number of Double Occupied Levels = 12 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 A1' 1 E' 1 E' 2 A1' 1 A2" 2 E' Eigenvalue -41.44189 -39.68140 -39.68140 -19.10753 -18.46034 -18.45684 S B 1 0.14517 0.00000 -0.00000 0.15573 -0.00000 -0.00000 Px B 1 0.00000 0.00591 0.05325 -0.00000 0.00000 0.01574 Py B 1 -0.00000 0.05325 -0.00591 0.00000 0.00000 0.08067 Pz B 1 0.00000 0.00000 0.00000 -0.00000 -0.15012 0.00000 S F 2 0.51709 0.08767 0.79050 -0.09683 -0.00000 -0.00970 Px F 2 0.01002 0.00189 0.01706 -0.52965 -0.00001 -0.08298 Py F 2 -0.00000 -0.00078 0.00009 0.00000 0.00001 0.64196 Pz F 2 0.00000 -0.00000 -0.00000 -0.00000 -0.54077 0.00001 S F 3 0.51709 0.64076 -0.47118 -0.09683 0.00000 -0.03822 Px F 3 -0.00501 -0.00732 0.00454 0.26482 0.00002 0.53533 Py F 3 0.00867 0.01175 -0.00912 -0.45869 0.00001 -0.06830 Pz F 3 -0.00000 -0.00000 -0.00000 -0.00000 -0.54076 0.00001 S F 4 0.51709 -0.72843 -0.31933 -0.09683 0.00000 0.04792 Px F 4 -0.00501 0.00813 0.00283 0.26482 0.00001 -0.38893 Py F 4 -0.00867 0.01346 0.00633 0.45869 -0.00001 -0.24865 Pz F 4 -0.00000 -0.00000 0.00000 -0.00000 -0.54076 0.00001 Mol. Orbital 7 8 9 10 11 12 Symmetry: 2 E' 1 E" 1 E" 1 A2' 3 E' 3 E' Eigenvalue -18.45684 -18.04614 -18.04614 -17.82870 -17.75748 -17.75748 S B 1 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 Px B 1 0.08067 -0.00000 0.00000 -0.00000 0.00952 -0.06043 Py B 1 -0.01574 0.00000 0.00000 0.00000 -0.06043 -0.00952 Pz B 1 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 S F 2 -0.04974 0.00000 -0.00000 0.00000 -0.00059 0.00377 Px F 2 -0.42529 0.00000 -0.00000 0.00000 -0.10442 0.66284 Py F 2 -0.12526 0.00000 0.00000 0.58309 0.46670 0.07352 Pz F 2 0.00001 0.03783 0.81724 -0.00000 0.00000 0.00000 S F 3 0.03327 -0.00000 -0.00000 -0.00000 0.00356 -0.00137 Px F 3 0.28497 -0.00000 -0.00000 -0.50497 -0.16618 0.50236 Py F 3 0.49305 -0.00000 0.00000 -0.29155 0.62718 0.01176 Pz F 3 0.00001 -0.72666 -0.37586 0.00000 0.00000 -0.00000 S F 4 0.01646 0.00000 0.00000 0.00000 -0.00297 -0.00240 Px F 4 0.46532 0.00000 -0.00000 0.50497 0.00369 0.52911 Py F 4 -0.43121 -0.00000 -0.00000 -0.29155 0.60043 0.18163 Pz F 4 0.00001 0.68884 -0.44138 -0.00000 0.00000 -0.00000 Mol. Orbital 13 14 15 16 Symmetry: 2 A2" 3 A1' 4 E' 4 E' Eigenvalue -5.81647 19.88744 22.57966 22.57967 S B 1 -0.00000 1.38280 -0.00000 -0.00001 Px B 1 -0.00000 -0.00001 -0.31081 -1.36296 Py B 1 -0.00000 -0.00000 -1.36296 0.31081 Pz B 1 1.04876 -0.00000 0.00000 0.00000 S F 2 0.00000 -0.51666 0.15721 0.68938 Px F 2 0.00000 0.34815 -0.09323 -0.40883 Py F 2 0.00000 0.00000 0.26027 -0.05935 Pz F 2 -0.28069 -0.00000 0.00000 -0.00000 S F 3 0.00000 -0.51667 0.51841 -0.48082 Px F 3 0.00000 -0.17407 0.31093 0.02693 Py F 3 -0.00000 0.30151 -0.17548 0.34481 Pz F 3 -0.28069 0.00000 0.00000 -0.00000 S F 4 0.00000 -0.51667 -0.67561 -0.20854 Px F 4 0.00000 -0.17408 -0.26852 0.15907 Py F 4 0.00000 -0.30151 -0.30762 -0.23464 Pz F 4 -0.28069 0.00000 0.00000 -0.00000 Energy=-13131.955936 Symmetry=D3H ********************************* RESULTS ********************************* Sum of One-Electron Energies = -13131.9559363 (kcal/mol) Sum of One-Electron Energies = -20.926686029 (a.u.) ----- Molecular Point Group: D3H ----- ----- EIGENVALUES(eV) AND SYMMETRIES ----- Symmetry: 1 A1' 1 E' 1 E' 2 A1' 1 A2" Eigenvalue: -41.441895 -39.681398 -39.681397 -19.107530 -18.460338 Symmetry: 2 E' 2 E' 1 E" 1 E" 1 A2' Eigenvalue: -18.456839 -18.456839 -18.046135 -18.046135 -17.828700 Symmetry: 3 E' 3 E' 2 A2" 3 A1' 4 E' Eigenvalue: -17.757483 -17.757482 -5.816474 19.887439 22.579657 Symmetry: 4 E' Eigenvalue: 22.579669 ----- ATOMIC ORBITAL ELECTRON POPULATIONS ----- AO: 1 S B 1 Px B 1 Py B 1 Pz B 2 S F 0.325884 0.151997 0.151997 0.138323 1.896370 AO: 2 Px F 2 Py F 2 Pz F 3 S F 3 Px F 1.904971 1.988699 1.953892 1.896370 1.967767 AO: 3 Py F 3 Pz F 4 S F 4 Px F 4 Py F 1.925903 1.953892 1.896370 1.967767 1.925903 AO: 4 Pz F 1.953892 ----- NET CHARGES AND COORDINATES ----- Atom Z Charge Coordinates(Angstrom) x y z 1 5 2.231798 0.00000 0.00000 0.00000 2 9 -0.743933 1.31000 0.00000 -0.00000 3 9 -0.743933 -0.65500 1.13449 0.00000 4 9 -0.743933 -0.65500 -1.13449 -0.00000 HyperChem log stop -- Mon Nov 22 17:01:08 2010.