SUMMARY OF AM1 CALCULATION, Site No: 6211 MOPAC2012 (Version: 12.310L) Wed Dec 5 13:34:13 2012 No. of days left = 336 Empirical Formula: Eu Cl3 = 4 atoms AM1 SPARKLE XYZ AUX GNORM=0.25 CHARGE=0 Singlet GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF). SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -1012.30901 KCAL/MOL = -4235.50091 KJ/MOL TOTAL ENERGY = -1164.26458 EV ELECTRONIC ENERGY = -2064.74291 EV CORE-CORE REPULSION = 900.47833 EV GRADIENT NORM = 0.05516 DIPOLE = 0.00448 DEBYE POINT GROUP: D3h NO. OF FILLED LEVELS = 12 IONIZATION POTENTIAL = 13.416202 EV HOMO LUMO ENERGIES (EV) = -13.416 MOLECULAR WEIGHT = 258.323 COSMO AREA = 143.59 SQUARE ANGSTROMS COSMO VOLUME = 142.58 CUBIC ANGSTROMS MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance Cl 4 Cl 2 3.99853 Cl 3 Cl 2 3.46180 Eu 1 Cl 2 0.00000 SCF CALCULATIONS = 22 COMPUTATION TIME = 0.029 SECONDS FINAL GEOMETRY OBTAINED CHARGE AM1 SPARKLE XYZ AUX GNORM=0.25 CHARGE=0 Singlet Eu 7.60406675 +1 -1.88002813 +1 0.00000000 +1 3.0000 Cl 8.75914634 +1 -3.87844266 +1 0.00000000 +1 -1.0000 Cl 5.29589071 +1 -1.88158973 +1 0.00000000 +1 -1.0000 Cl 8.75624149 +1 0.12009062 +1 0.00000000 +1 -1.0000