------------------------------------------------------------------------------- ** ASA RESULTS FOR 1S GTO SHELL ** ------------------------------------------------------------------------------- Fitting Quadratic Error: 0.002084465094693 # Functions: 7 PQN / Exponent / Coefficient 1 0.158488929805E+02 0.275193873490E+00 1 0.164110678747E+01 0.431491811727E+00 1 0.131523592391E+03 0.926217717010E-01 1 0.151144298200E+04 0.185679677554E-01 1 0.541119833316E+04 0.470563879645E-02 1 0.192655639846E+00 0.177113596265E+00 1 0.301782741901E+05 0.305340263378E-03 ------------------------------------------------------------------------------- ** HARTREE-FOCK RESULTS ** ------------------------------------------------------------------------------- ** ATOMIC90 LCAO SCF PROGRAM ONE CONFIGURATION ** EUROPI 8S Z=63 Contracted Gaussian Orbitals (Huzinaga 4/3/2 basis set): Maximal Symmetry : 4 Symmetry Species : s p d f # Basis Functions : 6 4 2 1 ** BASIS FUNCTIONS (Exponents/Coefficients) ** >>>Symmetry s Function: 1 1 2 3 4 0.60464878E+05 0.91120190E+04 0.20688846E+04 0.55905427E+03 0.16346303E-01 0.11523068E+00 0.42855170E+00 0.57000623E+00 Function: 2 1 2 3 0.83151406E+03 0.96726594E+02 0.43008902E+02 -0.11542202E+00 0.65828984E+00 0.41308968E+00 Function: 3 1 2 0.83111651E+02 0.13519687E+02 0.28466468E+00 -0.11371420E+01 Function: 4 1 2 0.16729017E+02 0.27056929E+01 -0.31121847E+00 0.11463923E+01 Function: 5 1 2 0.35794862E+01 0.39642134E+00 -0.17923785E+00 0.10704512E+01 Function: 6 1 2 0.35088495E-01 0.10607342E-01 0.91629027E+00 0.10505316E+00 >>>Symmetry p Function: 7 1 2 3 4 0.29418246E+04 0.69323980E+03 0.21830206E+03 0.76724404E+02 0.23075651E-01 0.15880595E+00 0.48640798E+00 0.48847401E+00 Function: 8 1 2 0.32950677E+02 0.13281125E+02 0.47792930E+00 0.58170393E+00 Function: 9 1 2 0.56140576E+01 0.22805933E+01 0.54817405E+00 0.51104671E+00 Function: 10 1 2 0.75580526E+00 0.27068249E+00 0.52654449E+00 0.54891019E+00 >>>Symmetry d Function: 11 1 2 3 4 0.38748610E+03 0.11357644E+03 0.40724601E+02 0.15123273E+02 0.33732339E-01 0.20552995E+00 0.52382941E+00 0.43540386E+00 Function: 12 1 2 0.79085561E+01 0.25275424E+01 0.50062758E+00 0.62192906E+00 >>>Symmetry f Function: 13 1 2 3 4 0.36845462E+02 0.11134240E+02 0.36659451E+01 0.10829826E+01 0.79378611E-01 0.31629191E+00 0.52463334E+00 0.43364736E+00 ** HF RESULTS ** Electronic Energy : -0.104152745672261840D+05 Total Potential Energy: -0.208320594314564600D+05 Kinetic Energy : 0.104167848642302740D+05 One Electron Potential: 0.392587684450951840D+03 Virial : -0.199985501313276840D+01 ** ATOMIC ORBITALS ** >>>Symmetry s Orbital Energies -0.16883901E+04 -0.27210348E+03 -0.61152640E+02 -0.12630856E+02 -0.17713506E+0 LCAO coefficients -0.98696445E+00 0.35677795E+00 -0.16685915E+00 -0.79884090E-01 -0.30395292E-0 -0.41047580E-01 -0.10431231E+01 0.58380364E+00 0.30096647E+00 0.12168902E+0 -0.13081496E-01 0.16022249E-01 0.11012176E+01 0.73702372E+00 0.29487987E+0 -0.47744398E-02 0.15564135E-02 -0.74602320E-01 0.11362758E+01 0.67093413E+0 0.15363405E-02 -0.38133881E-03 0.11565434E-01 0.51396418E-01 -0.11213473E+0 -0.32757014E-03 0.77687178E-04 -0.22571706E-02 -0.65666051E-02 -0.37175121E-0 >>>Symmetry p Orbital Energies -0.25826096E+03 -0.54943294E+02 -0.10140379E+02 -0.10304992E+01 LCAO coefficients -0.97720302E+00 -0.53330287E+00 -0.25654544E+00 0.87254849E-01 -0.50620934E-01 0.10888234E+01 0.77870069E+00 -0.28536233E+00 0.94427155E-02 0.47686603E-01 -0.11923388E+01 0.60463675E+00 -0.21727229E-02 -0.56295983E-02 -0.21822864E-01 -0.11133255E+01 >>>Symmetry d Orbital Energies -0.43509074E+02 -0.56368140E+01 LCAO coefficients -0.98606847E+00 -0.44802404E+00 -0.34917997E-01 0.10825143E+01 >>>Symmetry f Orbital Energies -0.59516703E+00 LCAO coefficients 0.10000000E+01 ** HF FIRST ORDER DENSITY COEFFICIENTS ** 0.360827929E-01-0.290196133E-01 0.487908038E-01-0.148385159E-01 0.563224444E-01 0.587643073E-01-0.602204910E-02 0.243572514E-01 0.614528876E-01 0.563275427E-01 0.196257478E-02-0.825221716E-02-0.207819298E-01-0.497393657E-01 0.490790662E-01 -0.437023232E-03 0.159349924E-02 0.499491837E-02 0.949458225E-02-0.346148122E-01 0.382558244E-01 0.125025397E+00-0.143976586E+00 0.178657649E+00 0.617119438E-01 -0.199918338E+00 0.170440046E+00-0.164607657E-01 0.561310532E-01-0.123319284E+00 0.118095840E+00 0.186199454E+00-0.143035209E+00 0.186199454E+00 0.111111111E+00