------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.000732227918579 # Functions: 6 PQN / Exponent / Coefficient 1 0.448646806752E+01 0.443460301630E+00 1 0.341310114582E+00 0.366657304295E+00 1 0.623551995389E+03 0.287037196625E-01 1 0.228430692692E+04 0.770415305665E-02 1 0.132349990872E+05 0.467691149047E-03 1 0.495770936032E+02 0.153006830206E+00 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** MOLYBDENUM [Kr]5S(1)4D(5) 7S Z=42 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 0.26172359E+05 0.39428431E+04 0.89449402E+03 0.24132448E+03 0.16793774E-01 0.11815764E+00 0.43426317E+00 0.56241086E+00 Function: 2 1 2 3 0.36118898E+03 0.40884965E+02 0.17644059E+02 -0.11189483E+00 0.65492412E+00 0.41639087E+00 Function: 3 1 2 0.34826918E+02 0.46654689E+01 0.24513687E+00 -0.11049326E+01 Function: 4 1 2 0.53822156E+01 0.67548596E+00 -0.25908075E+00 0.11038910E+01 Function: 5 1 2 0.69353493E-01 0.25989499E-01 0.67337151E+00 0.36511468E+00 >>>Symmetry p Function: 6 1 2 3 4 0.11671835E+04 0.27513086E+03 0.85903126E+02 0.29579464E+02 0.25833766E-01 0.17134292E+00 0.49944183E+00 0.46798211E+00 Function: 7 1 2 0.12139912E+02 0.44001645E+01 0.46598991E+00 0.60649279E+00 Function: 8 1 2 0.13400062E+01 0.46442371E+00 0.55560523E+00 0.52424587E+00 >>>Symmetry d Function: 9 1 2 3 0.63855274E+02 0.17367508E+02 0.52115313E+01 0.13147800E+00 0.49896270E+00 0.57857270E+00 Function: 10 1 2 3 0.22339151E+01 0.71239269E+00 0.20454544E+00 0.21244169E+00 0.54090485E+00 0.47934638E+00 ** HF RESULTS ** Electronic Energy : -0.397093177544173360D+04 Total Potential Energy: -0.794253674615911360D+04 Kinetic Energy : 0.397160497071737920D+04 One Electron Potential: 0.225345739473332880D+03 Virial : -0.199983049792700720D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.72019286E+03 -0.10274080E+03 -0.18494895E+02 -0.27318953E+01 -0.21456185E+0 LCAO coefficients 0.98839012E+00 0.34658568E+00 -0.14887189E+00 0.58354415E-01 -0.14080018E-0 0.37157361E-01 -0.10411242E+01 0.51800913E+00 -0.21822149E+00 0.67609286E-0 0.10142426E-01 0.16506320E-01 0.10859771E+01 -0.54239969E+00 0.10863979E+0 0.30064768E-02 0.15478570E-02 -0.60786414E-01 -0.10743157E+01 0.50228336E+0 -0.64220890E-03 -0.27030067E-03 0.77632507E-02 -0.36920152E-01 -0.10929077E+0 >>>Symmetry p Orbital Energies -0.94374378E+02 -0.15215796E+02 -0.16977236E+01 LCAO coefficients 0.98361388E+00 0.47341413E+00 -0.17418237E+00 0.39470723E-01 -0.10767142E+01 0.53798784E+00 -0.55793424E-02 -0.36873303E-01 -0.11006059E+01 >>>Symmetry d Orbital Energies -0.90997359E+01 -0.33744777E+00 LCAO coefficients -0.98902070E+00 -0.25494399E+00 -0.48444589E-01 0.10202017E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.534620890E-01-0.394704674E-01 0.668361790E-01-0.169849699E-01 0.635974852E-01 0.704676352E-01-0.511140160E-02 0.208029102E-01 0.518129388E-01 0.611430898E-01 0.348139160E-03-0.234377108E-02-0.294489671E-02-0.224080985E-01 0.285070236E-01 0.174565244E+00-0.161318790E+00 0.207186046E+00 0.482176800E-01-0.157894509E+00 0.173246290E+00 0.240633371E+00-0.391116402E-01 0.124464912E+00