Using Gaussian98 #b3pw91/6-311g(d) scf=direct fopt Next to the Lowest Energy Structure Optimized Geometry 0.000000 0.000000 2.878461 0.000000 0.000000 -2.878461 0.000000 2.878461 0.000000 -2.878461 0.000000 0.000000 0.000000 -2.878461 0.000000 2.878461 0.000000 0.000000 Distance matrix (angstroms): 1 2 3 4 5 1 Ca 0.000000 2 Ca 5.756922 0.000000 3 Ca 4.070759 4.070759 0.000000 4 Ca 4.070759 4.070759 4.070759 0.000000 5 Ca 4.070759 4.070759 5.756922 4.070759 0.000000 6 Ca 4.070759 4.070759 4.070759 5.756922 4.070759 6 6 Ca 0.000000 SCF Done: E(RB+HF-PW91) = -4065.1368680 au E(6 atoms of Calcium) = -4065.058697 au Binding Energy = 2.1272 ev (0.3545 ev/atom)