Input2.in

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%chk=1.chk

#p scrf=(...,read) method/basis_set Geom=Check Guess=Read


Title


# # (product charge/multiplicity)


NonEq=write


--link1--

%chk=1.chk

#p scrf=(...,read) method/basis_set Geom=Check Guess=Read


Title


# # (reactant charge/multiplicity)


NonEq=read


NOTE: The first step in this calculation might seem redundant (noneq=write could be added at the end of the first calculation), but skipping it will lead to errors more often than not, as checkpoint files work in mysterious ways.