------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.002715087399753 # Functions: 7 PQN / Exponent / Coefficient 1 0.255854406332E+01 0.472182991346E+00 1 0.232847394275E+02 0.228684060354E+00 1 0.181642844146E+03 0.789290509275E-01 1 0.202742599219E+04 0.158573602779E-01 1 0.715940544035E+04 0.416498598376E-02 1 0.283129960975E+00 0.199908628107E+00 1 0.399827056380E+05 0.272921855850E-03 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** TANTAL 4F Z=73 Contracted Gaussian Orbitals (Huzinaga 4/3/2 basis set): Maximal Symmetry : 4 Symmetry Species : s p d f # Basis Functions : 6 4 3 1 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 4 0.81988217E+05 0.12343382E+05 0.28020858E+04 0.75730432E+03 0.16183776E-01 0.11429337E+00 0.42675411E+00 0.57245325E+00 Function: 2 1 2 3 0.11245262E+04 0.13108368E+03 0.58651680E+02 -0.11636090E+00 0.66718141E+00 0.40412755E+00 Function: 3 1 2 0.11486123E+03 0.19273160E+02 0.29207552E+00 -0.11432946E+01 Function: 4 1 2 0.24256833E+02 0.39778329E+01 -0.31912705E+00 0.11508656E+01 Function: 5 1 2 0.60401797E+01 0.59759399E+00 -0.11900459E+00 0.10457733E+01 Function: 6 1 2 0.11046309E+00 0.35050550E-01 -0.29361639E+00 -0.75150365E+00 >>>Symmetry p Function: 7 1 2 3 4 0.40922842E+04 0.96384309E+03 0.30378127E+03 0.10729760E+03 0.22221718E-01 0.15489165E+00 0.48269372E+00 0.49470607E+00 Function: 8 1 2 0.46395783E+02 0.18958795E+02 0.48672471E+00 0.57144464E+00 Function: 9 1 2 0.83963355E+01 0.34033772E+01 0.54942347E+00 0.51005586E+00 Function: 10 1 2 0.11154483E+01 0.40119998E+00 0.56951039E+00 0.50510747E+00 >>>Symmetry d Function: 11 1 2 3 4 0.57039752E+03 0.16788555E+03 0.60792386E+02 0.22884955E+02 0.31120459E-01 0.19648645E+00 0.52094844E+00 0.44304122E+00 Function: 12 1 2 0.12479563E+02 0.40932265E+01 0.49124098E+00 0.62616242E+00 Function: 13 1 2 3 0.22538639E+01 0.78602184E+00 0.24085602E+00 -0.11302860E+00 -0.46287832E+00 -0.60825003E+00 >>>Symmetry f Function: 14 1 2 3 0.36723864E+02 0.10704595E+02 0.30229964E+01 0.18269223E+00 0.52986878E+00 0.57187058E+00 ** HF RESULTS ** Electronic Energy : -0.147857247078785000D+05 Total Potential Energy: -0.295748232057259920D+05 Kinetic Energy : 0.147890984978474920D+05 One Electron Potential: 0.482760848617423200D+03 Virial : -0.199977187318283920D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.22937622E+04 -0.38099981E+03 -0.88348751E+02 -0.18424366E+02 -0.26296562E+0 LCAO coefficients -0.98653972E+00 0.35990099E+00 -0.17194763E+00 -0.83759797E-01 -0.32044350E-0 -0.42197180E-01 -0.10441975E+01 0.60122536E+00 0.31813771E+00 0.13851084E+0 -0.13741921E-01 0.14988821E-01 0.11085485E+01 0.76468076E+00 0.29855687E+0 -0.51646845E-02 0.13668543E-02 -0.76107153E-01 0.11409466E+01 0.75598842E+0 0.17098399E-02 -0.34070651E-03 0.11843857E-01 0.56579153E-01 -0.11584346E+0 0.36972808E-03 -0.69767139E-04 0.23150580E-02 0.72435805E-02 0.36274376E-0 >>>Symmetry p Orbital Energies -0.36453366E+03 -0.80678980E+02 -0.15179280E+02 -0.16193169E+01 LCAO coefficients -0.97565075E+00 -0.54880021E+00 -0.27079522E+00 0.94862978E-01 -0.53008882E-01 0.10948194E+01 0.81507418E+00 -0.30908570E+00 0.99876205E-02 0.46844680E-01 -0.12094020E+01 0.63542465E+00 -0.23117015E-02 -0.53265270E-02 -0.22083833E-01 -0.11217623E+01 >>>Symmetry d Orbital Energies -0.66561960E+02 -0.92447516E+01 -0.35984417E+00 LCAO coefficients -0.98311496E+00 0.47330042E+00 -0.11211270E+00 -0.40284718E-01 -0.10802324E+01 0.31023488E+00 -0.30654449E-02 0.44131480E-01 0.10278883E+01 >>>Symmetry f Orbital Energies -0.13599577E+01 LCAO coefficients 0.10000000E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.312460475E-01-0.256973766E-01 0.431600436E-01-0.134846639E-01 0.514704779E-01 0.523626208E-01-0.564392922E-02 0.234692366E-01 0.565746300E-01 0.526565533E-01 0.185704795E-02-0.858170977E-02-0.187582055E-01-0.511734497E-01 0.463390541E-01 0.414566066E-03-0.175278608E-02-0.443662042E-02-0.106703172E-01 0.335676907E-01 0.339196027E-01 0.109759322E+00-0.131368432E+00 0.161204338E+00 0.579165640E-01 -0.185982907E+00 0.153592764E+00-0.156583405E-01 0.530978115E-01-0.112826270E+00 0.103468940E+00 0.163602616E+00-0.132083381E+00 0.164027218E+00-0.292347038E-02 0.131828142E-01 0.436881195E-01 0.191780822E+00