Orbital occupations: electronic configuration, excited states

With the key OCCUPATIONS you can specify in detail the assignment of electrons to MOs

OCCUPATIONS Options
  {irrep orbitalnumbers
  irrep orbitalnumbers
  ...
End }

Occupations

is a general key: it has an argument or a data block. If you want to use both, the continuation code ( &) must be appended at the end of the argument.