------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.002476356785768 # Functions: 5 PQN / Exponent / Coefficient 1 0.127071328297E+01 0.720501145467E+00 1 0.228138862903E+02 0.227540084557E+00 1 0.312656278427E+03 0.393903642201E-01 1 0.113116306647E+04 0.117959832057E-01 1 0.639147101149E+04 0.772422550138E-03 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** GALLIUM [Ar]3D(10)4S(2)4P(1) 2P Z=31 Contracted Gaussian Orbitals (Huzinaga 4/3/2 basis set): Maximal Symmetry : 3 Symmetry Species : s p d # Basis Functions : 4 3 1 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 4 0.14033202E+05 0.21127840E+04 0.47789626E+03 0.12841880E+03 0.17036390E-01 0.11989499E+00 0.43824668E+00 0.55767733E+00 Function: 2 1 2 3 0.19270134E+03 0.21208201E+02 0.90069549E+01 -0.10854092E+00 0.64617609E+00 0.42435509E+00 Function: 3 1 2 0.18312052E+02 0.19214742E+01 0.21658047E+00 -0.10783333E+01 Function: 4 1 2 0.25625733E+00 0.98323371E-01 0.13540037E+00 0.88270138E+00 >>>Symmetry p Function: 5 1 2 3 4 0.59002345E+03 0.13743740E+03 0.42120692E+02 0.14149549E+02 0.27259222E-01 0.17925878E+00 0.50876415E+00 0.45640420E+00 Function: 6 1 2 0.51761920E+01 0.15880388E+01 0.49198373E+00 0.60395463E+00 Function: 7 1 2 0.81523772E-01 0.29628439E+00 0.81482939E+00 0.26544734E+00 >>>Symmetry d Function: 8 1 2 3 0.21491348E+02 0.54422009E+01 0.13413475E+01 0.16006966E+00 0.50954000E+00 0.59372773E+00 ** HF RESULTS ** Electronic Energy : -0.192036145754151400D+04 Total Potential Energy: -0.384086761930481120D+04 Kinetic Energy : 0.192050616176329720D+04 One Electron Potential: 0.148540448008789580D+03 Virial : -0.199992465308122200D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.37823710E+03 -0.48051197E+02 -0.62428518E+01 -0.39548911E+00 LCAO coefficients 0.98947257E+00 -0.33670226E+00 0.13233004E+00 0.33374304E-01 0.34169782E-01 0.10398357E+01 -0.44427913E+00 -0.75316346E-01 0.79874112E-02 -0.15873742E-01 -0.10660430E+01 -0.41404377E+00 0.13275070E-02 -0.92497417E-03 0.42485945E-01 -0.10600039E+01 >>>Symmetry p Orbital Energies -0.42396584E+02 -0.43576086E+01 -0.19923837E+00 LCAO coefficients -0.98893943E+00 0.40809850E+00 0.66257042E-01 -0.29984223E-01 -0.10654850E+01 -0.20945237E+00 0.22140336E-02 -0.23702347E-01 0.10145393E+01 >>>Symmetry d Orbital Energies -0.98975241E+00 LCAO coefficients 0.10000000E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.716806103E-01-0.487238810E-01 0.829343468E-01-0.182761139E-01 0.630415174E-01 0.843997213E-01-0.362964548E-02 0.774755358E-02 0.507898645E-01 0.726074774E-01 0.221666565E+00-0.157735434E+00 0.221316593E+00-0.255112823E-03-0.395929123E-02 0.333125890E-01 0.322580645E+00