------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.020588786670847 # Functions: 3 PQN / Exponent / Coefficient 1 0.155818917883E+01 0.861971962664E+00 1 0.283720306149E+03 0.213146457069E-01 1 0.509458183011E+02 0.116713391629E+00 Fitting Quadratic Error: 0.004801363614219 # Functions: 4 PQN / Exponent / Coefficient 1 0.265842592760E+01 0.516567310208E+00 1 0.226659570668E+00 0.358471911732E+00 1 0.599269153524E+02 0.108867752755E+00 1 0.333929484897E+03 0.160930253003E-01 Fitting Quadratic Error: 0.000718300468973 # Functions: 5 PQN / Exponent / Coefficient 1 0.240924238606E+01 0.540016802890E+00 1 0.170335451733E+00 0.324588658275E+00 1 0.155328229041E+03 0.375003815689E-01 1 0.434818582986E+02 0.949990827558E-01 1 0.850521387994E+03 0.289507450982E-02 Fitting Quadratic Error: 0.000281588292707 # Functions: 6 PQN / Exponent / Coefficient 1 0.233284588991E+01 0.544980512183E+00 1 0.156350577448E+00 0.314924313191E+00 1 0.334753470968E+02 0.727257304763E-01 1 0.972510194886E+02 0.569761723835E-01 1 0.356977072265E+03 0.982500609770E-02 1 0.197876574732E+04 0.568265673207E-03 Fitting Quadratic Error: 0.000045665080039 # Functions: 7 PQN / Exponent / Coefficient 1 0.143813250716E+01 0.341216036316E+00 1 0.334615183114E+01 0.269277117941E+00 1 0.959878663438E-01 0.257646384217E+00 1 0.441946009523E+02 0.881863454496E-01 1 0.134961026031E+03 0.378169603783E-01 1 0.484117622884E+03 0.552037058346E-02 1 0.255999228090E+04 0.336785115906E-03 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** ALUMINIUM [Ne]3S(2)3P(1) 2P Z=13 Contracted Gaussian Orbitals (6-311G): Maximal Symmetry : 2 Symmetry Species : s p # Basis Functions : 6 5 Vector Coupling Coefficients: kpp0= -0.16666667E+01 kpp2= 0.13333333E+00 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 4 5 6 0.54866489E+05 0.82117665E+04 0.18661761E+04 0.53112934E+03 0.17511797E+03 0.64005500E+02 0.83899983E-03 0.65269987E-02 0.33665993E-01 0.13290197E+00 0.40126592E+00 0.53133789E+00 Function: 2 1 2 3 0.64005500E+02 0.25292507E+02 0.10534910E+02 0.20230514E+00 0.62479043E+00 0.22743916E+00 Function: 3 1 0.32067110E+01 0.10000000E+01 Function: 4 1 0.11525550E+01 0.10000000E+01 Function: 5 1 0.17667800E+00 0.10000000E+01 Function: 6 1 0.65237000E-01 0.10000000E+01 >>>Symmetry p Function: 7 1 2 3 4 0.25928362E+03 0.61076870E+02 0.19303237E+02 0.70108820E+01 0.94479999E-02 0.70974000E-01 0.29563600E+00 0.72821900E+00 Function: 8 1 2 0.26738650E+01 0.10365960E+01 0.64446684E+00 0.41741290E+00 Function: 9 1 0.31681900E+00 0.10000000E+01 Function: 10 1 0.11425700E+00 0.10000000E+01 Function: 11 1 0.41397000E-01 0.10000000E+01 ** HF RESULTS ** Electronic Energy : -0.241869932456384920D+03 Total Potential Energy: -0.483690285067086720D+03 Kinetic Energy : 0.241820352610701880D+03 One Electron Potential: 0.444952987746880720D+02 Virial : -0.200020502759651000D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.58502042E+02 -0.49088612E+01 -0.39313900E+00 LCAO coefficients -0.41929976E+00 -0.11446873E+00 -0.26484103E-01 -0.64556162E+00 -0.29907060E+00 -0.72546021E-01 -0.93717547E-02 0.56660251E+00 0.16737550E+00 0.12333860E-02 0.55391812E+00 0.30492679E+00 -0.47156332E-03 0.30003353E-01 -0.61494363E+00 0.22206278E-03 -0.10190638E-01 -0.52740346E+00 >>>Symmetry p Orbital Energies -0.32172519E+01 -0.20975378E+00 LCAO coefficients -0.42922650E+00 0.79906554E-01 -0.68335533E+00 0.13490394E+00 -0.33754626E-01 -0.22369686E+00 0.49095513E-02 -0.55063863E+00 -0.17310416E-02 -0.37364144E+00 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.291718126E-01 0.944121154E-01 0.786855308E-01-0.201112258E-01-0.540143177E-01 0.537139677E-01-0.221535918E-01-0.580240228E-01 0.112269880E+00 0.615087918E-01 0.401523433E-02 0.110593897E-01-0.264375714E-01-0.525827593E-01 0.583163226E-01 0.462806344E-02 0.126662730E-01-0.289386282E-01-0.512196758E-01 0.996977046E-01 0.428089698E-01 0.855228762E-01 0.272410004E+00 0.216926627E+00 0.106239131E-01 0.166493592E-01 0.437511808E-02-0.871438346E-02-0.145250965E-01 0.187972022E-01 0.233344252E-01-0.390743788E-02-0.666280030E-02 0.129127695E-01 0.316446802E-01 0.107404542E-01 -------------------------------------------------------------------------------