PULAY SHIFT=20 QUINTET OPEN(6,6) PM7 FeF2 GR=DUMMY <Fe-F> Fe 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0 F 1.76900000 +1 0.0000000 +0 0.0000000 +0 1 0 0 F 1.63956397 +1 180.0000000 +1 0.0000000 +0 1 2 0