Using Gaussian98 #b3pw91/6-311g(d) scf=(direct,dsymm,symm) fopt --- Lowest Energy Structure --- Optimized Geometry 0.000000 2.050980 2.093274 0.000000 3.312959 -1.524697 1.809339 0.000000 -0.568577 -1.809339 0.000000 -0.568577 0.000000 -3.312959 -1.524697 0.000000 -2.050980 2.093274 Distance matrix (angstroms): 1 2 3 4 5 1 Ca 0.000000 2 Ca 3.831749 0.000000 3 Ca 3.816501 3.894043 0.000000 4 Ca 3.816501 3.894043 3.618678 0.000000 5 Ca 6.470051 6.625919 3.894043 3.894043 0.000000 6 Ca 4.101961 6.470051 3.816501 3.816501 3.831749 6 6 Ca 0.000000 SCF Done: E(RB+HF-PW91) = -4065.17198676 au E(6 atoms of Calcium) = -4065.058697 au Binding Energy = 3.0828 ev (0.5138 ev/atom) Single Point Energy Calculation b3pw91/6-311+g(df) SCF Done: E(RB+HF-PW91) = -4065.173241 Hartrees E(6 atoms of Calcium) = -4065.058876 Hartrees B.E. = 0.5186749 ev