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UHF PM7 Cu(SH)2 H=7.9 HR=PW91D Cu 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0 S 2.01690656 +1 0.0000000 +0 0.0000000 +0 1 0 0 H 1.31058548 +1 124.3378953 +1 0.0000000 +0 2 1 0 S 3.52533362 +1 49.4100635 +1 -3.4728755 +1 1 3 2 H 1.33571141 +1 102.9105588 +1 -94.7874021 +1 4 1 3