------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.000276810060389 # Functions: 5 PQN / Exponent / Coefficient 1 0.389309806293E+00 0.547522952592E+00 1 0.752380916294E+01 0.363131224818E+00 1 0.776689762760E+02 0.430977745618E-01 1 0.234280695838E+03 0.410084654127E-01 1 0.114582139119E+04 0.523958261309E-02 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** CALCIUM [Ar]4S(2) 1S Z=20 Contracted Gaussian Orbitals (3-21G): Maximal Symmetry : 2 Symmetry Species : s p # Basis Functions : 5 4 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 0.19154348E+04 0.28953324E+03 0.63106352E+02 0.64623698E-01 0.37983759E+00 0.67832938E+00 Function: 2 1 2 3 0.80397442E+02 0.17330750E+02 0.50836238E+01 -0.10930278E+00 0.10889958E+00 0.94927675E+00 Function: 3 1 2 3 0.47822294E+01 0.14625579E+01 0.47922296E+00 -0.28160738E+00 0.34105102E+00 0.83810440E+00 Function: 4 1 2 0.43968242E+00 0.59130402E-01 -0.26970486E+00 0.11132927E+01 Function: 5 1 0.23897012E-01 0.10000000E+01 >>>Symmetry p Function: 6 1 2 3 0.80397442E+02 0.17330750E+02 0.50836238E+01 0.13543316E+00 0.53722146E+00 0.50180438E+00 Function: 7 1 2 3 0.47822294E+01 0.14625579E+01 0.47922296E+00 0.19009277E-01 0.43603773E+00 0.63867093E+00 Function: 8 1 2 0.43968242E+00 0.59130402E-01 0.30811051E-03 0.99989641E+00 Function: 9 1 0.23897012E-01 0.10000000E+01 ** HF RESULTS ** Electronic Energy : -0.673406240486232400E+03 Total Potential Energy: -0.134645135060249600E+04 Kinetic Energy : 0.673045110116263600E+03 One Electron Potential: 0.797748360892825280E+02 Virial : -0.200053656191025000E+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -.14835777E+03 -.16750217E+02 -.22465549E+01 -.19500640E+00 LCAO Coefficients .98598735E+00 -.30699170E+00 -.10599960E+00 .25303402E-01 .50707134E-01 .10162600E+01 .40322770E+00 -.92241195E-01 -.11124398E-01 .47627026E-01 -.10538945E+01 .31520942E+00 .48357739E-02 -.14485194E-01 -.23302248E-01 -.66322294E+00 -.25640129E-02 .79911032E-02 .88147582E-02 -.40714318E+00 >>>Symmetry p Orbital Energies -.13539387E+02 -.13375727E+01 LCAO Coefficients -.98734216E+00 -.35002246E+00 -.39916995E-01 .10348796E+01 .10016882E-01 .58838337E-01 -.55602323E-02 -.23952610E-01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.107829113E+00-0.614125565E-01 0.120645662E+00 0.188197295E-01-0.812394810E-01 0.121244276E+00-0.101938426E-02 0.746096985E-02-0.370479377E-01 0.440640872E-01 -0.324355099E-02 0.982015065E-02-0.274432154E-01 0.539386290E-01 0.165913704E-01 0.329208076E+00-0.193691616E+00 0.321770728E+00-0.182908978E-01 0.362944498E-01 0.106868637E-02 0.832428180E-02-0.147396712E-01-0.879016750E-03 0.181393107E-03