Using Gaussian98 b3pw91/6-311g(d) scf=(direct,dsymm,symm) symm=loose fopt Optimized Structure 0.000000 3.126804 1.209773 0.000000 0.000000 -0.107832 0.000000 0.000000 3.505554 -2.005121 -2.005121 -2.059203 3.126804 0.000000 1.209773 -3.126804 0.000000 1.209773 0.000000 -3.126804 1.209773 2.005121 2.005121 -2.059203 2.005121 -2.005121 -2.059203 -2.005121 2.005121 -2.059203 Distance matrix (angstroms): 1 2 3 4 5 1 Ca 0.000000 2 Ca 3.393079 0.000000 3 Ca 3.879112 3.613386 0.000000 4 Ca 6.406509 3.442219 6.245602 0.000000 5 Ca 4.421968 3.393079 3.879112 6.406509 0.000000 6 Ca 4.421968 3.393079 3.879112 3.995608 6.253607 7 Ca 6.253607 3.393079 3.879112 3.995608 4.421968 8 Ca 3.995608 3.442219 6.245602 5.671338 3.995608 9 Ca 6.406509 3.442219 6.245602 4.010242 3.995608 10 Ca 3.995608 3.442219 6.245602 4.010242 6.406509 6 7 8 9 10 6 Ca 0.000000 7 Ca 4.421968 0.000000 8 Ca 6.406509 6.406509 0.000000 9 Ca 6.406509 3.995608 4.010242 0.000000 10 Ca 3.995608 6.406509 4.010242 5.671338 0.000000 SCF Done: E(RB+HF-PW91) = -6775.37407132 au E(10 atoms of Calcium) = -6775.0978286 au Binding Energy = 7.5170 ev (0.7517 ev/atom)