------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.018875644053127 # Functions: 3 PQN / Exponent / Coefficient 1 0.522570128211E+02 0.116898690513E+00 1 0.295040963394E+03 0.195928323272E-01 1 0.156468176343E+01 0.863508477260E+00 Fitting Quadratic Error: 0.003055369642623 # Functions: 4 PQN / Exponent / Coefficient 1 0.239224229632E+00 0.362563958836E+00 1 0.267744282272E+01 0.513260152618E+00 1 0.604515130635E+02 0.108906773868E+00 1 0.339986565897E+03 0.152691146780E-01 Fitting Quadratic Error: 0.000228162702379 # Functions: 5 PQN / Exponent / Coefficient 1 0.146546162526E+00 0.306017551024E+00 1 0.226174107482E+01 0.549394584913E+00 1 0.265680454264E+02 0.629883398099E-01 1 0.882509854337E+02 0.727336844437E-01 1 0.450762205620E+03 0.886583980885E-02 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** ALUMINIUM [Ne]3S(2)3P(1) 2P Z=13 Contracted Gaussian Orbitals (3-21G): Maximal Symmetry : 2 Symmetry Species : s p # Basis Functions : 4 3 Vector Coupling Coefficients: kpp0= -.16666667E+01 kpp2= .13333333E+00 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 0.77573700E+03 0.11695200E+03 0.25332600E+02 0.66834697E-01 0.38906098E+00 0.66946797E+00 Function: 2 1 2 3 0.29479600E+02 0.66331400E+01 0.17267500E+01 -0.10790202E+00 0.14624503E+00 0.92373020E+00 Function: 3 1 2 0.94616000E+00 0.20250600E+00 -0.32032691E+00 0.11841197E+01 Function: 4 1 0.63908800E-01 0.10000000E+01 >>>Symmetry p Function: 5 1 2 3 0.29479600E+02 0.66331400E+01 0.17267500E+01 0.11757399E+00 0.46117394E+00 0.60553493E+00 Function: 6 1 2 0.94616000E+00 0.20250600E+00 0.51938281E-01 0.97265964E+00 Function: 7 1 0.63908800E-01 0.10000000E+01 ** HF RESULTS ** Electronic Energy : -0.240551009623605880E+03 Total Potential Energy: -0.480925495282388240E+03 Kinetic Energy : 0.240374485658782320E+03 One Electron Potential: 0.442808249139650240E+02 Virial : -0.200073437063979480E+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -.58058922E+02 -.48666292E+01 -.38977802E+00 LCAO Coefficients -.98857826E+00 -.28438021E+00 .61381647E-01 -.43903239E-01 .10121014E+01 -.31105114E+00 .10844870E-01 .86984698E-01 .47275511E+00 -.44860200E-02 -.34437325E-01 .60586370E+00 >>>Symmetry p Orbital Energies -.31640867E+01 -.21058889E+00 LCAO Coefficients -.97905193E+00 .19217674E+00 -.84686199E-01 -.45275200E+00 .29175710E-01 -.65074151E+00 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.163373352E+00-0.810808162E-01 0.172773778E+00-0.198130505E-02-0.183045558E-01 0.355663606E-01 0.158206115E-01-0.686497569E-01 0.871941515E-01 0.566579816E-01 0.445245227E+00 0.631484176E-01 0.190780685E-01-0.456068598E-01 0.430461295E-01 0.329670648E-01