When keyword BONDS is used in a MOZYME calculation, only those bonds with bond orders greater than 0.01 and that do not involve hydrogen atoms are printed. This is to reduce the size of the output. When ALLBONDS is used, all bonds with bond orders greater than 0.001 are printed. This includes bonds involving hydrogen atoms.

This prints the rotationally invariant bond order between atoms that are near to each other. In this context a bond is defined as the sum of the squares of the density matrix elements connecting any two atoms. For ethane, ethylene and acetylene the carbon-carbon bond orders are roughly 1.00, 2.00 and 3.00, respectively. See also  BONDS.

Valencies are calculated from the atomic terms only and are defined as the sum of the bonds the atom makes with other atoms.