------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.048288257500113 # Functions: 3 PQN / Exponent / Coefficient 1 0.409483115839E+02 0.102601553978E+00 1 0.227085323400E+03 0.405805902134E-01 1 0.178794989274E+01 0.856817855907E+00 Fitting Quadratic Error: 0.003196882636580 # Functions: 4 PQN / Exponent / Coefficient 1 0.229306439062E+00 0.423882328783E+00 1 0.385608637309E+01 0.469565353911E+00 1 0.823771601522E+02 0.935795373491E-01 1 0.462122220797E+03 0.129727799580E-01 Fitting Quadratic Error: 0.000165671737522 # Functions: 5 PQN / Exponent / Coefficient 1 0.188395936237E+00 0.394623845669E+00 1 0.341479638775E+01 0.482977690843E+00 1 0.387892728566E+02 0.549429700623E-01 1 0.122525623205E+03 0.600627100966E-01 1 0.617594582672E+03 0.739278333172E-02 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** PHOSPHORUS [Ne]3S(2)3P(3) 4S Z=15 Contracted Gaussian Orbitals (3-21G): Maximal Symmetry : 2 Symmetry Species : s p # Basis Functions : 4 3 Vector Coupling Coefficients: kpp0= -.33333333E+00 kpp2= -.13333333E+00 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 0.10549000E+04 0.15919500E+03 0.34530400E+02 0.65540714E-01 0.38403608E+00 0.67454114E+00 Function: 2 1 2 3 0.44286600E+02 0.10101900E+02 0.27399700E+01 -0.10213005E+00 0.81592243E-01 0.96978851E+00 Function: 3 1 2 0.12186500E+01 0.39554600E+00 -0.37149602E+00 0.12709935E+01 Function: 4 1 0.12281100E+00 0.10000000E+01 >>>Symmetry p Function: 5 1 2 3 0.44286600E+02 0.10101900E+02 0.27399700E+01 0.11085100E+00 0.45649501E+00 0.60693601E+00 Function: 6 1 2 0.12186500E+01 0.39554600E+00 0.91582310E-01 0.93492410E+00 Function: 7 1 0.12281100E+00 0.10000000E+01 ** HF RESULTS ** Electronic Energy : -0.339000027178667200E+03 Total Potential Energy: -0.677716936721960640E+03 Kinetic Energy : 0.338716909543293480E+03 One Electron Potential: 0.538934337398200640E+02 Virial : -0.200083585326683400E+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -.79392868E+02 -.74606498E+01 -.69295016E+00 LCAO Coefficients -.98706164E+00 -.29594003E+00 .73534552E-01 -.48652760E-01 .99760786E+00 -.40109727E+00 .14075667E-01 .11522824E+00 .46573283E+00 -.61201224E-02 -.41727147E-01 .63047642E+00 >>>Symmetry p Orbital Energies -.53420091E+01 -.39015330E+00 LCAO Coefficients -.97351843E+00 .25402290E+00 -.86029919E-01 -.52879024E+00 .25202819E-01 -.59420797E+00 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.142303801E+00-0.737875547E-01 0.154462341E+00-0.366579839E-02-0.193430361E-01 0.307176985E-01 0.172670592E-01-0.784565160E-01 0.769971393E-01 0.532372162E-01 0.392000783E+00 0.132714381E-01 0.588842817E-01-0.800052993E-01 0.123949993E+00 0.708706953E-01