------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.082448602311160 # Functions: 3 PQN / Exponent / Coefficient 1 0.861723444733E+01 0.348375704685E+00 1 0.485564750889E+00 0.585339820357E+00 1 0.212062723438E+03 0.662844749593E-01 Fitting Quadratic Error: 0.005656845841170 # Functions: 4 PQN / Exponent / Coefficient 1 0.636138628667E+01 0.394269142615E+00 1 0.338201265035E+00 0.518622008217E+00 1 0.123081486714E+03 0.763128636188E-01 1 0.679741422677E+03 0.107959855480E-01 Fitting Quadratic Error: 0.000626405161806 # Functions: 5 PQN / Exponent / Coefficient 1 0.599195072620E+01 0.399292752767E+00 1 0.319367710223E+00 0.507188429338E+00 1 0.935678014717E+02 0.680391904882E-01 1 0.332923548188E+03 0.237370410801E-01 1 0.182425495288E+04 0.174258632209E-02 Fitting Quadratic Error: 0.000164347879740 # Functions: 6 PQN / Exponent / Coefficient 1 0.592344200858E+01 0.399752621888E+00 1 0.316284607411E+00 0.505201699703E+00 1 0.511806572647E+04 0.234267393615E-03 1 0.837074723652E+02 0.608219582902E-01 1 0.251051255004E+03 0.297549444413E-01 1 0.929255970546E+03 0.423450828424E-02 Fitting Quadratic Error: 0.000061458327647 # Functions: 7 PQN / Exponent / Coefficient 1 0.482454169572E+01 0.299968214681E+00 1 0.880936144148E+01 0.117812425636E+00 1 0.926592711316E+02 0.626115223191E-01 1 0.277889953562E+03 0.252211256243E-01 1 0.987896624260E+03 0.367974147073E-02 1 0.295932561286E+00 0.490489610829E+00 1 0.530375221194E+04 0.217359440100E-03 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** ARGON [Ne]3S(2)3P(6) 1S Z=18 Contracted Gaussian Orbitals (6-311G): Maximal Symmetry : 2 Symmetry Species : s p # Basis Functions : 6 5 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 4 5 6 0.11802238E+06 0.17683541E+05 0.40277657E+04 0.11453977E+04 0.37716375E+03 0.13815969E+03 0.74700016E-03 0.57900012E-02 0.29919006E-01 0.11920603E+00 0.36902808E+00 0.57645912E+00 Function: 2 1 2 3 0.13815969E+03 0.54989117E+02 0.23170667E+02 0.14392698E+00 0.62293789E+00 0.28396395E+00 Function: 3 1 0.73778600E+01 0.10000000E+01 Function: 4 1 0.29236880E+01 0.10000000E+01 Function: 5 1 0.65040500E+00 0.10000000E+01 Function: 6 1 0.23282500E+00 0.10000000E+01 >>>Symmetry p Function: 7 1 2 3 4 5 0.66306201E+03 0.15709281E+03 0.50231100E+02 0.18635345E+02 0.74465370E+01 0.30819997E-02 0.24164998E-01 0.10822299E+00 0.29419197E+00 0.68786193E+00 Function: 8 1 2 0.74465370E+01 0.30956980E+01 -0.12144821E+01 0.16323701E+01 Function: 9 1 0.11064630E+01 0.10000000E+01 Function: 10 1 0.41560100E+00 0.10000000E+01 Function: 11 1 0.14544900E+00 0.10000000E+01 ** HF RESULTS ** Electronic Energy : -0.526806626230294480D+03 Total Potential Energy: -0.105360694350483520D+04 Kinetic Energy : 0.526800317274540720D+03 One Electron Potential: 0.697244082130033840D+02 Virial : -0.200001197599080120D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.11860838E+03 -0.12320669E+02 -0.12761679E+01 LCAO coefficients -0.41047466E+00 -0.12311300E+00 -0.38516989E-01 -0.65520472E+00 -0.33555877E+00 -0.11274309E+00 -0.12159334E-01 0.53045636E+00 0.23815864E+00 0.12474474E-02 0.58881679E+00 0.41350810E+00 -0.28433692E-03 0.40782788E-01 -0.65100282E+00 0.13437425E-03 -0.78326953E-02 -0.56298726E+00 >>>Symmetry p Orbital Energies -0.95704932E+01 -0.59012289E+00 LCAO coefficients -0.97314660E+00 0.28491037E+00 -0.18723246E+00 0.40903380E-01 -0.41740718E-01 -0.32246227E+00 0.35556256E-02 -0.55268559E+00 -0.11172719E-02 -0.29002541E+00 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.205699794E-01 0.699109128E-01 0.616226583E-01-0.154418066E-01-0.437518165E-01 0.375834823E-01-0.197622520E-01-0.544489232E-01 0.912904383E-01 0.575217467E-01 0.448233118E-02 0.133105220E-01-0.296455556E-01-0.544848237E-01 0.472742217E-01 0.502082741E-02 0.146696026E-01-0.307192924E-01-0.527581438E-01 0.813748483E-01 0.352240022E-01 0.342729408E+00 0.129238951E+00 0.122430266E-01-0.341686705E-01 -0.358305295E-02 0.352414011E-01-0.107283999E+00-0.155149579E-01 0.118714557E+00 0.101824668E+00-0.543626511E-01-0.776921994E-02 0.623792583E-01 0.106859262E+00 0.280386623E-01 -------------------------------------------------------------------------------