------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.001126950730081 # Functions: 3 PQN / Exponent / Coefficient 1 0.102845730154E+00 0.431618407835E+00 1 0.144584143200E+02 0.787128425031E-01 1 0.242759094562E+01 0.489668749663E+00 Fitting Quadratic Error: 0.000113736418997 # Functions: 4 PQN / Exponent / Coefficient 1 0.173315377873E+01 0.432565360457E+00 1 0.677969802868E+01 0.170960283412E+00 1 0.379092212797E+02 0.140134705663E-01 1 0.700178899592E-01 0.382460885563E+00 Fitting Quadratic Error: 0.000013912128281 # Functions: 5 PQN / Exponent / Coefficient 1 0.133849452458E+01 0.330161388497E+00 1 0.144153314038E+02 0.533277236756E-01 1 0.621835313914E-01 0.364586374520E+00 1 0.400063554704E+01 0.248533825278E+00 1 0.798231821789E+02 0.339068802744E-02 Fitting Quadratic Error: 0.000002682163866 # Functions: 6 PQN / Exponent / Coefficient 1 0.637270370255E-01 0.368364186057E+00 1 0.141018279698E+01 0.345589124485E+00 1 0.411531445561E+01 0.224746544272E+00 1 0.127876285203E+02 0.549301814257E-01 1 0.497518100393E+02 0.612414170708E-02 1 0.309035780011E+03 0.245822053407E-03 Fitting Quadratic Error: 0.000002415482700 # Functions: 7 PQN / Exponent / Coefficient 1 0.633398293199E-01 0.367078126988E+00 1 0.137861464503E+01 0.337125662927E+00 1 0.403405141313E+01 0.235517033031E+00 1 0.132774406343E+02 0.549443029993E-01 1 0.559961602424E+02 0.128910253327E-03 1 0.333377400698E+03 0.203860651560E-03 1 0.552407117754E+02 0.500210314914E-02 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** LITHIUM 1S(2)2S(1) 2S Z=3 Contracted Gaussian Orbitals (6-311G): Maximal Symmetry : 1 Symmetry Species : s # Basis Functions : 4 Vector Coupling Coefficients: kss0= -0.10000000E+01 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 0.20000000E+01 0.10000000E+01 0.20000000E+01 0.10000000E+01 Function: 2 1 2 3 4 5 6 0.90046000E+03 0.13443300E+03 0.30436500E+02 0.86263900E+01 0.24833200E+01 0.30317900E+00 0.22870404E-02 0.17635003E-01 0.87343414E-01 0.28097705E+00 0.65874111E+00 0.11871202E+00 Function: 3 1 2 3 0.48689000E+01 0.85692400E+00 0.24322700E+00 0.93329300E-01 0.94304500E+00 -0.27982700E-02 Function: 4 1 0.63507000E-01 0.10000000E+01 ** HF RESULTS ** Electronic Energy : -0.742605148021629760D+01 Total Potential Energy: -0.149263041455231020D+02 Kinetic Energy : 0.750025266530680320D+01 One Electron Potential: 0.576075099205263680D+01 Virial : -0.199010684194230800D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.24399334E+01 -0.19023560E+00 LCAO coefficients -0.81595051E-03 0.26225986E-01 -0.61698664E+00 -0.11157206E+00 -0.42902739E+00 -0.23035969E+00 0.21920236E-03 0.10559152E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.229711292E-03-0.127948402E-02 0.257931118E+00-0.356085310E-02 0.370073360E+00 0.140398195E+00 0.184613736E-01-0.787207500E-01-0.162285596E+00 0.371652367E+00 -------------------------------------------------------------------------------