------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.000635256832078 # Functions: 5 PQN / Exponent / Coefficient 1 0.102030174401E+02 0.325664004155E+00 1 0.524119692331E+00 0.600355878378E+00 1 0.577967745935E+03 0.160952910243E-01 1 0.155127930139E+03 0.568720663511E-01 1 0.330393446417E+04 0.101276009343E-02 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** TITANIUM [Ar]4S(2)3D(2) 3F Z=22 Contracted Gaussian Orbitals (Huzinaga 4/3/2 basis set): Maximal Symmetry : 3 Symmetry Species : s p d # Basis Functions : 4 2 1 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 4 0.67572471E+04 0.10203885E+04 0.23147408E+03 0.62241903E+02 0.17854264E-01 0.12445499E+00 0.44518051E+00 0.54720430E+00 Function: 2 1 2 3 0.93435894E+02 0.99972715E+01 0.41639537E+01 -0.10378251E+00 0.61781856E+00 0.45188937E+00 Function: 3 1 2 0.77503855E+01 0.80815034E+00 0.21493667E+00 -0.10774798E+01 Function: 4 1 2 0.60297728E-01 0.21708543E-01 0.79406871E+00 0.23773602E+00 >>>Symmetry p Function: 5 1 2 3 4 0.25734339E+03 0.59837964E+02 0.18150193E+02 0.60036355E+01 0.30582026E-01 0.19079689E+00 0.50903921E+00 0.44942875E+00 Function: 6 1 2 0.19889571E+01 0.60938805E+00 0.49332618E+00 0.60285453E+00 >>>Symmetry d Function: 7 1 2 3 0.70628335E+01 0.17043665E+01 0.41105305E+00 0.15166016E+00 0.49189793E+00 0.62229884E+00 ** HF RESULTS ** Electronic Energy : -0.847410551087452480D+03 Total Potential Energy: -0.169464964777187660D+04 Kinetic Energy : 0.847239096684424160D+03 One Electron Potential: 0.913284341954994560D+02 Virial : -0.200020236837948000D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.18298475E+03 -0.21393185E+02 -0.28380804E+01 -0.21451088E+00 LCAO coefficients 0.99064492E+00 -0.32119207E+00 0.11788655E+00 0.30182453E-01 0.31647535E-01 0.10364064E+01 -0.40744898E+00 -0.68185266E-01 0.72332430E-02 -0.15727729E-01 -0.10539109E+01 -0.42239228E+00 0.12685072E-02 -0.10744326E-02 0.40602919E-01 -0.10646135E+01 >>>Symmetry p Orbital Energies -0.17765403E+02 -0.17671290E+01 LCAO coefficients -0.99121886E+00 -0.36756348E+00 -0.26126796E-01 0.10568515E+01 >>>Symmetry d Orbital Energies -0.38919720E+00 LCAO coefficients 0.10000000E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.999409018E-01-0.639317809E-01 0.113254878E+00-0.226861009E-01 0.803898973E-01 0.117222095E+00-0.468079464E-02 0.999526100E-02 0.739852273E-01 0.103186668E+00 0.304804838E+00-0.197761444E+00 0.304804838E+00 0.909090909E-01