Using Gaussian98 #b3pw91/6-311g(d) scf=direct fopt Optimized Geometry 2.110421 -3.611289 0.000207 2.073498 3.632586 0.000197 -4.182954 -0.021317 0.000207 -2.073519 -3.632613 -0.000211 4.182988 0.021315 -0.000200 -2.110434 3.611317 -0.000201 Distance matrix (angstroms): 1 2 3 4 5 1 Ca 0.000000 2 Ca 7.243969 0.000000 3 Ca 7.245307 7.245289 0.000000 4 Ca 4.183994 8.365457 4.182245 0.000000 5 Ca 4.182266 4.182251 8.366051 7.245348 0.000000 6 Ca 8.365503 4.183986 4.182269 7.244023 7.245362 6 6 Ca 0.000000 SCF Done: E(RB+HF-PW91) = -4065.09796905 au E(6 atoms of Calcium) = -4065.058697 au Binding Energy = 1.06866 ev (0.17811 ev/atom)