Add 1 to size of Occupancy array - the HOMO value is zero based
Add 1 to size of Occupancy array - the HOMO value is zero based

OpenChemistry/avogadrolibs,ghutchis/avogadrolibs,OpenChemistry/avogadrolibs,ghutchis/avogadrolibs,ghutchis/avogadrolibs,OpenChemistry/avogadrolibs,ghutchis/avogadrolibs,OpenChemistry/avogadrolibs,ghutchis/avogadrolibs,OpenChemistry/avogadrolibs