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CHARGE=1 PM7 Fe(II)(H2O)5.F <Fe-F> <Fe-O> GR=PW91D Fe 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0 F 1.89161000 +1 0.0000000 +0 0.0000000 +0 1 0 0 O 2.04576300 +1 78.4765279 +1 0.0000000 +0 1 2 0 O 2.10439179 +1 101.1335388 +1 72.2541601 +1 1 2 3 O 2.11341090 +1 106.5299530 +1 110.9266280 +1 1 2 4 O 2.10759538 +1 76.3144826 +1 69.7070357 +1 1 2 5 O 2.13799268 +1 109.5645328 +1 178.3571563 +1 1 6 2 H 0.98217134 +1 110.5968334 +1 -44.4118532 +1 7 1 3 H 0.98556016 +1 113.6266661 +1 -118.2641151 +1 7 1 8 H 0.98971281 +1 107.6793598 +1 47.6015266 +1 4 1 2 H 0.98983909 +1 113.7365513 +1 116.4930432 +1 4 1 10 H 0.98729881 +1 108.3236291 +1 109.8845945 +1 6 1 2 H 1.00154588 +1 112.2706189 +1 -113.7184531 +1 6 1 12 H 1.00458823 +1 109.3735162 +1 97.1224023 +1 3 1 2 H 1.00567823 +1 112.0234932 +1 -111.0069648 +1 3 1 14 H 0.99193985 +1 106.0829105 +1 -41.0300021 +1 5 1 2 H 0.99488738 +1 109.7850387 +1 110.9717851 +1 5 1 16