------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.000909395834141 # Functions: 5 PQN / Exponent / Coefficient 1 0.731321183367E+00 0.650256061721E+00 1 0.138535780059E+02 0.284649136425E+00 1 0.197164905449E+03 0.488499891915E-01 1 0.707796493281E+03 0.152125477571E-01 1 0.396092243020E+04 0.103226490660E-02 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** MANGANESE [Ar]4S(2)3D(5) 6S Z=25 Contracted Gaussian Orbitals (Huzinaga 4/3/2 basis set): Maximal Symmetry : 3 Symmetry Species : s p d # Basis Functions : 4 2 1 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 4 0.88070973E+04 0.13304409E+04 0.30217073E+03 0.81417548E+02 0.17700682E-01 0.12344382E+00 0.44314889E+00 0.54974276E+00 Function: 2 1 2 3 0.12261322E+03 0.13221685E+02 0.55534015E+01 -0.10568511E+00 0.63421803E+00 0.43565901E+00 Function: 3 1 2 0.10832314E+02 0.11231507E+01 0.21531781E+00 -0.10772207E+01 Function: 4 1 2 0.74505296E-01 0.26229590E-01 0.76623405E+00 0.26986770E+00 >>>Symmetry p Function: 5 1 2 3 4 0.34412293E+03 0.80341094E+02 0.24589520E+02 0.82287116E+01 0.30316553E-01 0.19057809E+00 0.51194805E+00 0.44400127E+00 Function: 6 1 2 0.28629329E+01 0.86691556E+00 0.49987729E+00 0.59821160E+00 >>>Symmetry d Function: 7 1 2 3 0.11097706E+02 0.27371876E+01 0.66740563E+00 0.15616823E+00 0.50197263E+00 0.60690393E+00 ** HF RESULTS ** Electronic Energy : -0.114837809957661820D+04 Total Potential Energy: -0.229644554359833680D+04 Kinetic Energy : 0.114806744402171840D+04 One Electron Potential: 0.109297773036188820D+03 Virial : -0.200027058998712800D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.24017053E+03 -0.29062768E+02 -0.37492278E+01 -0.23699960E+00 LCAO coefficients 0.99022946E+00 -0.32775172E+00 0.12403642E+00 0.29302346E-01 0.32459900E-01 0.10380029E+01 -0.42173603E+00 -0.66622684E-01 0.74104916E-02 -0.15503210E-01 -0.10603642E+01 -0.38556406E+00 0.11771062E-02 -0.90833646E-03 0.39161022E-01 -0.10528125E+01 >>>Symmetry p Orbital Energies -0.24774645E+02 -0.24255216E+01 LCAO coefficients -0.99086047E+00 -0.38405144E+00 -0.26117597E-01 0.10623643E+01 >>>Symmetry d Orbital Energies -0.54785411E+00 LCAO coefficients 0.10000000E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.883375392E-01-0.579723708E-01 0.100864282E+00-0.208643873E-01 0.731246824E-01 0.101866170E+00-0.392466716E-02 0.843534936E-02 0.583079248E-01 0.887959980E-01 0.271031997E+00-0.183419345E+00 0.271031997E+00 0.200000000E+00