Using Gaussian98 b3pw91/6-311g(d) scf=(direct,dsymm,syym) symm=loose fopt Optimized Structure 0.000000 3.321972 0.000000 -1.952606 -2.687532 0.000000 3.159383 1.026546 0.000000 0.000000 0.000000 1.795856 -3.159383 1.026546 0.000000 0.000000 0.000000 -1.795856 1.952606 -2.687532 0.000000 Distance matrix (angstroms): 1 2 3 4 5 1 Ca 0.000000 2 Ca 6.318766 0.000000 3 Ca 3.905212 6.318766 0.000000 4 Ca 3.776320 3.776320 3.776320 0.000000 5 Ca 3.905212 3.905212 6.318766 3.776320 0.000000 6 Ca 3.776320 3.776320 3.776320 3.591712 3.776320 7 Ca 6.318766 3.905212 3.905212 3.776320 6.318766 6 7 6 Ca 0.000000 7 Ca 3.776320 0.000000 SCF Done: E(RB+HF-PW91) = -4742.72870442 Hartrees E(7 atoms of Calcium) = -4742.568480 Hartrees Binding Energy = 4.3625 ev (0.6232 ev/atom)