Using Gaussian98 b3pw91/6-311g(d) scf=direct fopt -1.999432 1.927451 -1.810318 2.000652 1.810803 1.925757 1.999533 -1.811940 -1.925713 -2.000728 -1.926314 1.810271 1.999492 -1.927437 1.810258 -2.000722 -1.810793 -1.925696 -1.999587 1.811928 1.925654 2.000792 1.926302 -1.810212 Distance matrix (angstroms): 1 2 3 4 5 1 Ca 0.000000 2 Ca 5.474718 0.000000 3 Ca 5.476137 5.287540 0.000000 4 Ca 5.287738 5.476351 5.474737 0.000000 5 Ca 6.630243 3.740024 3.737756 4.000220 0.000000 6 Ca 3.740024 6.630282 4.000255 3.737753 5.474731 7 Ca 3.737758 4.000239 6.630113 3.740022 5.476203 8 Ca 4.000224 3.737754 3.740026 6.630439 5.287638 6 7 8 6 Ca 0.000000 7 Ca 5.287439 0.000000 8 Ca 5.476435 5.474743 0.000000 SCF Done: E(RB+HF-PW91) = -5420.19304190 E(8 atoms of Calcium) = -5420.078262 au Binding Energy = 3.12334 ev (0.3904 ev/atom)