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CHARGE=1 PULAY PM7 trans-Tl(III)F2(H2O)4(+) <Tl-F> <Tl-O> GR=PW91D Tl 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0 F 2.20121400 +1 0.0000000 +0 0.0000000 +0 1 0 0 O 2.55765500 +1 75.8828474 +1 0.0000000 +0 1 2 0 O 2.41882600 +1 110.9895722 +1 58.3563472 +1 1 2 3 O 2.39170642 +1 82.4854323 +1 63.4231768 +1 1 2 4 O 2.43087587 +1 96.5157243 +1 96.4925336 +1 1 2 5 F 2.04319304 +1 77.8833730 +1 -160.0065479 +1 1 6 2 H 0.98232817 +1 110.0588808 +1 -62.8727641 +1 4 1 2 H 0.97954542 +1 113.8710569 +1 -116.4054153 +1 4 1 8 H 0.97258810 +1 118.1501411 +1 172.0613631 +1 6 1 2 H 0.96844530 +1 122.9371998 +1 -135.8313546 +1 6 1 10 H 0.97019919 +1 120.1043888 +1 -124.6703078 +1 3 1 2 H 0.97169449 +1 118.1940604 +1 130.4047326 +1 3 1 12 H 0.97747054 +1 116.4469493 +1 16.4932248 +1 5 1 2 H 0.98015769 +1 112.7836400 +1 -121.0090082 +1 5 1 14