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CHARGE=-3 PULAY SHIFT=80 SYMMETRY PM7 Ir(III)F6 d6 <Ir-F> GR=PW91D GWT=0.1666 Ir 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0 F 2.15600000 +1 0.0000000 +0 0.0000000 +0 1 0 0 F 2.15600000 +1 90.0000000 +1 0.0000000 +0 1 2 0 F 2.15600000 +1 90.0000000 +1 180.0000000 +1 1 2 3 F 2.15600000 +1 180.0000000 +1 0.0000000 +1 1 2 3 F 2.15600000 +1 90.0000000 +1 90.0000000 +1 1 2 3 F 2.15600000 +1 90.0000000 +1 -90.0000000 +1 1 2 3