------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.044385286870663 # Functions: 3 PQN / Exponent / Coefficient 1 0.192803758189E+01 0.874420751485E+00 1 0.348736662603E+03 0.214781696786E-01 1 0.625201824571E+02 0.104101078835E+00 Fitting Quadratic Error: 0.005191015529440 # Functions: 4 PQN / Exponent / Coefficient 1 0.386830193533E+01 0.468416040417E+00 1 0.229672415391E+00 0.424726874057E+00 1 0.821146324927E+02 0.932897145043E-01 1 0.455484623115E+03 0.135673710217E-01 Fitting Quadratic Error: 0.000681571007824 # Functions: 5 PQN / Exponent / Coefficient 1 0.360570608318E+01 0.477781027166E+00 1 0.204545275535E+00 0.407277075018E+00 1 0.615569348580E+02 0.826339034507E-01 1 0.221023246105E+03 0.300855624654E-01 1 0.121741438302E+04 0.222243190115E-02 Fitting Quadratic Error: 0.000227986062345 # Functions: 6 PQN / Exponent / Coefficient 1 0.348839018813E+01 0.480184390552E+00 1 0.194931292480E+00 0.399889254577E+00 1 0.440617998901E+02 0.576675826098E-01 1 0.122906153281E+03 0.519536244617E-01 1 0.442157442826E+03 0.972320465735E-02 1 0.243582353898E+04 0.581943145383E-03 Fitting Quadratic Error: 0.000052126439372 # Functions: 7 PQN / Exponent / Coefficient 1 0.225289914551E+01 0.250394046572E+00 1 0.457588918575E+01 0.267329021155E+00 1 0.162115402781E+00 0.368246462565E+00 1 0.566215626588E+02 0.700274232346E-01 1 0.157096975169E+03 0.367063001033E-01 1 0.522411372748E+03 0.682627979422E-02 1 0.268498417222E+04 0.470466575782E-03 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** PHOSPHORUS [Ne]3S(2)3P(3) 4S Z=15 Contracted Gaussian Orbitals (6-311G): Maximal Symmetry : 2 Symmetry Species : s p # Basis Functions : 6 5 Vector Coupling Coefficients: kpp0= -0.33333333E+00 kpp2= -0.13333333E+00 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 4 5 6 0.77492400E+05 0.11605800E+05 0.26459600E+04 0.75497600E+03 0.24875500E+03 0.91156500E+02 0.78100015E-03 0.60680011E-02 0.31160006E-01 0.12343102E+00 0.37820907E+00 0.56326211E+00 Function: 2 1 2 3 0.91156500E+02 0.36225700E+02 0.15211300E+02 0.16025501E+00 0.62764705E+00 0.26384902E+00 Function: 3 1 0.47941700E+01 0.10000000E+01 Function: 4 1 0.18079300E+01 0.10000000E+01 Function: 5 1 0.35681600E+00 0.10000000E+01 Function: 6 1 0.11478300E+00 0.10000000E+01 >>>Symmetry p Function: 7 1 2 3 4 0.38484300E+03 0.90552100E+02 0.29133900E+02 0.10886200E+02 0.92059989E-02 0.69873992E-01 0.29246996E+00 0.72810291E+00 Function: 8 1 2 0.43525900E+01 0.17770600E+01 0.62834887E+00 0.42804391E+00 Function: 9 1 0.69700500E+00 0.10000000E+01 Function: 10 1 0.25353200E+00 0.10000000E+01 Function: 11 1 0.68493000E-01 0.10000000E+01 ** HF RESULTS ** Electronic Energy : -0.340707048460291160D+03 Total Potential Energy: -0.681422239177854640D+03 Kinetic Energy : 0.340715190717563600D+03 One Electron Potential: 0.541450716200501760D+02 Virial : -0.199997610245303320D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.79970465E+02 -0.75121036E+01 -0.69827287E+00 LCAO coefficients 0.41926778E+00 -0.12011585E+00 -0.33183539E-01 0.64665731E+00 -0.31715218E+00 -0.92525007E-01 0.10694772E-01 0.52681023E+00 0.19056071E+00 -0.96945168E-03 0.59231660E+00 0.38741257E+00 0.30414515E-03 0.35771732E-01 -0.64078192E+00 -0.12597501E-03 -0.78491157E-02 -0.55631279E+00 >>>Symmetry p Orbital Energies -0.54021523E+01 -0.39286081E+00 LCAO coefficients -0.40504870E+00 0.10088981E+00 -0.69001155E+00 0.18215762E+00 -0.41565822E-01 -0.19594488E+00 -0.46651579E-03 -0.65714776E+00 -0.13519592E-03 -0.32264159E+00 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.255085918E-01 0.832767707E-01 0.703082753E-01-0.173647374E-01-0.474119448E-01 0.418609045E-01-0.225090113E-01-0.598204679E-01 0.102894317E+00 0.667904520E-01 0.455844747E-02 0.128373191E-01-0.275359173E-01-0.605490873E-01 0.549174907E-01 0.516011019E-02 0.143681991E-01-0.293727205E-01-0.587124295E-01 0.949851647E-01 0.412727399E-01 0.676615320E-01 0.230941767E+00 0.197082657E+00 0.556140935E-02 0.866757653E-02 0.836996600E-02-0.263686352E-01-0.476242683E-01 0.515214079E-01 0.863687227E-01-0.129766906E-01-0.234340208E-01 0.252924827E-01 0.848093307E-01 0.208195269E-01 -------------------------------------------------------------------------------