------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.000684210624769 # Functions: 6 PQN / Exponent / Coefficient 1 0.414073506876E+01 0.454419943549E+00 1 0.315857327618E+00 0.349991182588E+00 1 0.466915336374E+02 0.157656510847E+00 1 0.123478251069E+05 0.497866920883E-03 1 0.587514850202E+03 0.293533482117E-01 1 0.213868967282E+04 0.808114788304E-02 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** NIOBIUM [Kr]5S(1)4D(4) 6D Z=41 Contracted Gaussian Orbitals (Huzinaga 4/3/2 basis set): Maximal Symmetry : 3 Symmetry Species : s p d # Basis Functions : 5 3 2 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 4 0.24907107E+05 0.37521074E+04 0.85108028E+03 0.22955632E+03 0.16815441E-01 0.11830610E+00 0.43458616E+00 0.56201149E+00 Function: 2 1 2 3 0.34366117E+03 0.38828367E+02 0.16736425E+02 -0.11166066E+00 0.65435184E+00 0.41691354E+00 Function: 3 1 2 0.33081829E+02 0.43637642E+01 0.24257355E+00 -0.11028175E+01 Function: 4 1 2 0.49728716E+01 0.61502447E+00 -0.25507415E+00 0.11014551E+01 Function: 5 1 2 0.66097779E-01 0.26942952E-01 0.62161680E+00 0.41268550E+00 >>>Symmetry p Function: 6 1 2 3 4 0.10997367E+04 0.25929556E+03 0.80963265E+02 0.27862088E+02 0.26175788E-01 0.17285607E+00 0.50066251E+00 0.46550817E+00 Function: 7 1 2 0.11400892E+02 0.40951064E+01 0.46600276E+00 0.60764020E+00 Function: 8 1 2 0.12101723E+01 0.41920030E+00 0.55268064E+00 0.52726974E+00 >>>Symmetry d Function: 9 1 2 3 0.59088724E+02 0.16005157E+02 0.47571028E+01 0.13342951E+00 0.50056346E+00 0.57793814E+00 Function: 10 1 2 3 0.19266472E+01 0.61022504E+00 0.17155076E+00 0.20764414E+00 0.53043384E+00 0.49957978E+00 ** HF RESULTS ** Electronic Energy : -0.374917174108520240D+04 Total Potential Energy: -0.749887883818678080D+04 Kinetic Energy : 0.374970709710157840D+04 One Electron Potential: 0.217985800789630560D+03 Virial : -0.199985722724401880D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.68448348E+03 -0.96869112E+02 -0.17157579E+02 -0.25076977E+01 -0.20790023E+0 LCAO coefficients 0.98847393E+00 0.34588388E+00 -0.14761085E+00 0.56827403E-01 -0.13883266E-0 0.36930323E-01 -0.10409729E+01 0.51309974E+00 -0.21170718E+00 0.66409403E-0 0.99747838E-02 0.16578984E-01 0.10845232E+01 -0.52896070E+00 0.10656311E+0 0.29211817E-02 0.15569322E-02 -0.60540267E-01 -0.10695273E+01 0.50738604E+0 -0.63386480E-03 -0.28154956E-03 0.80091587E-02 -0.37483731E-01 -0.10952495E+0 >>>Symmetry p Orbital Energies -0.88755148E+02 -0.14010696E+02 -0.15321087E+01 LCAO coefficients 0.98409605E+00 0.46896365E+00 -0.16829510E+00 0.38572663E-01 -0.10757085E+01 0.52048484E+00 -0.53496365E-02 -0.36592397E-01 -0.10942222E+01 >>>Symmetry d Orbital Energies -0.81471057E+01 -0.28258569E+00 LCAO coefficients -0.99018571E+00 -0.23538539E+00 -0.47004197E-01 0.10166930E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.547234661E-01-0.401738468E-01 0.680626749E-01-0.171016936E-01 0.639123756E-01 0.713191337E-01-0.506713346E-02 0.205559197E-01 0.514312056E-01 0.622578076E-01 0.347954737E-03-0.234660335E-02-0.291259024E-02-0.232443365E-01 0.293295324E-01 0.178052954E+00-0.162176793E+00 0.209201144E+00 0.473347844E-01-0.155230149E+00 0.175418034E+00 0.244543963E+00-0.239917009E-01 0.101384206E+00