------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.004792205161470 # Functions: 5 PQN / Exponent / Coefficient 1 0.147332540718E+01 0.736733293192E+00 1 0.262478471292E+02 0.214520302851E+00 1 0.355134291546E+03 0.368813778446E-01 1 0.128002233514E+04 0.111325591472E-01 1 0.722234954865E+04 0.732466965612E-03 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** ARSENIC [Ar]3D(10)4S(2)4P(3) 4S Z=33 Contracted Gaussian Orbitals (Huzinaga 4/3/2 basis set): Maximal Symmetry : 3 Symmetry Species : s p d # Basis Functions : 4 3 1 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 4 0.15910370E+05 0.23976096E+04 0.54309468E+03 0.14616567E+03 0.17040060E-01 0.11975514E+00 0.43760795E+00 0.55820804E+00 Function: 2 1 2 3 0.21951919E+03 0.24262300E+02 0.10327400E+02 -0.10922601E+00 0.65040711E+00 0.42028268E+00 Function: 3 1 2 0.20861924E+02 0.23163880E+01 0.22227502E+00 -0.10836982E+01 Function: 4 1 2 0.26877960E+00 0.12705266E+00 0.47316815E+00 0.55205489E+00 >>>Symmetry p Function: 5 1 2 3 4 0.67862894E+03 0.15852149E+03 0.48808170E+02 0.16487063E+02 0.27028255E-01 0.17791137E+00 0.50712011E+00 0.45813917E+00 Function: 6 1 2 0.62377883E+01 0.19954743E+01 0.48106501E+00 0.60861246E+00 Function: 7 1 2 0.11582114E+00 0.37198401E+00 0.63284621E+00 0.45938731E+00 >>>Symmetry d Function: 8 1 2 3 0.27516694E+02 0.71001613E+01 0.18568523E+01 0.15395606E+00 0.51084051E+00 0.58344397E+00 ** HF RESULTS ** Electronic Energy : -0.223107740183255840D+04 Total Potential Energy: -0.446236499697512240D+04 Kinetic Energy : 0.223128759514256440D+04 One Electron Potential: 0.161953228212765160D+03 Virial : -0.199990579730265880D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.43195262E+03 -0.56209221E+02 -0.79094708E+01 -0.66418440E+00 LCAO coefficients 0.98926893E+00 -0.33890341E+00 0.13557891E+00 0.41489176E-01 0.34658084E-01 0.10401469E+01 -0.46049276E+00 -0.92600016E-01 0.85085991E-02 -0.16176264E-01 -0.10660655E+01 -0.51586675E+00 0.17114421E-02 -0.11379292E-02 0.48930619E-01 -0.10937236E+01 >>>Symmetry p Orbital Energies -0.50075781E+02 -0.57846107E+01 -0.35920060E+00 LCAO coefficients -0.98789996E+00 0.42224847E+00 0.91811645E-01 -0.31869727E-01 -0.10675565E+01 -0.28755999E+00 0.30530127E-02 -0.28247550E-01 0.10281814E+01 >>>Symmetry d Orbital Energies -0.19274923E+01 LCAO coefficients 0.10000000E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.674916082E-01-0.466058400E-01 0.790142515E-01-0.184290178E-01 0.632913824E-01 0.850271615E-01-0.444424297E-02 0.940876676E-02 0.620709509E-01 0.726442221E-01 0.210628144E+00-0.157269332E+00 0.214915977E+00 0.117294391E-01-0.428266770E-01 0.962519555E-01 0.303030303E+00