Using Gaussian98 b3pw91/6-311g(d) scf=(direct,dsymm,symm) symm=loose fopt Optimized Structure -0.093164 -0.132972 -3.547018 0.000000 0.000000 0.000000 2.214393 3.054747 -1.428378 -0.367977 -3.655717 -1.706557 0.367977 3.655717 1.706557 -2.214393 -3.054747 1.428378 1.733430 -2.694342 1.530514 -1.733430 2.694342 -1.530514 -3.093265 0.830373 1.534310 3.341884 1.472682 1.705022 3.093265 -0.830373 -1.534310 -3.341884 -1.472682 -1.705022 0.093164 0.132972 3.547018 SCF Done: E(RB+HF-PW91) = -8807.98791995 au E(13 atoms of Calcium) = -8807.627176 au Binding Energy = 9.81642 ev (0.75511 ev/atom)