Geometry optimization status Iteration: 40 Total enthalpy : -6.579454 kcal/mol External pressure term : 0.000000 kcal/mol Total energy : -6.579454 kcal/mol Contributions to total energy (kcal/mol): Non-bond energy : -6.579 van der Waals : -6.498 Long range correction : -0.081 Electrostatic : 0.000 rms force : 0.000E+000 kcal/mol/A max force : 0.000E+000 kcal/mol/A rms stress : 1.951E-005 GPa max stress : 4.779E-005 GPa Cell parameters: a: 6.502455 A b: 6.502455 A c: 6.502455 A alpha: 90.000 deg beta: 90.000 deg gamma: 90.000 deg