%nprocshared=8 %mem=19800MB %NoSave %Chk=/var/tmp/pbs.2604871.pbs/chk.chk %rwf=/var/tmp/pbs.2604871.pbs/rwf # opt freq pop=savenbos def2tzvpp m062x FUZHUD 0 1 Fe -0.00000000 0.00000000 -0.45708577 C 0.00000000 1.84412086 -0.84995992 O 0.00000000 2.96204785 -0.98624102 C 1.59705551 -0.92206043 -0.84995992 C 0.00000000 -0.00000000 1.02366423 C -1.59705551 -0.92206043 -0.84995992 O 2.56520869 -1.48102393 -0.98624102 O -2.56520869 -1.48102393 -0.98624102 N 0.00000000 -0.00000000 2.49366423 N 0.00000000 -0.00000000 3.89366423