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CHARGE=2 PULAY SHIFT=80 UHF PM7 [Os(NH3)5Cl]++ <Os-N> <><> <><><> <><><> <><><> <Os-Cl> GR=PW91D Os 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0 N 2.20525600 +1 0.0000000 +0 0.0000000 +0 1 0 0 N 2.04254282 +1 87.2419131 +1 0.0000000 +0 1 2 0 N 2.02931981 +1 91.6190081 +1 -172.0265237 +1 1 3 2 N 2.04092235 +1 88.7608025 +1 172.9926810 +1 1 2 3 Cl 2.46480560 +1 86.3171777 +1 -86.4199453 +1 1 2 5 N 2.24772200 +1 92.9042267 +1 -179.7289916 +1 1 2 6 H 1.03882049 +1 115.5843502 +1 178.9101602 +1 2 1 3 H 1.05213720 +1 110.3389501 +1 115.6738375 +1 2 1 8 H 1.03636861 +1 118.4938780 +1 120.3554387 +1 2 1 9 H 1.05283493 +1 118.7469068 +1 -42.9681796 +1 3 1 2 H 1.05378167 +1 118.1245310 +1 -123.3510646 +1 3 1 11 H 1.07292677 +1 112.4512844 +1 -117.2939763 +1 3 1 12 H 1.05437787 +1 118.5637653 +1 -152.6257683 +1 4 1 3 H 1.05495989 +1 118.2007550 +1 122.9381186 +1 4 1 14 H 1.07603297 +1 112.5487909 +1 118.2016805 +1 4 1 15 H 1.05398715 +1 117.9040009 +1 27.5150369 +1 5 1 2 H 1.05288573 +1 118.9402631 +1 123.1127298 +1 5 1 17 H 1.07372539 +1 112.5811269 +1 119.1855104 +1 5 1 18 H 1.03341875 +1 114.6865569 +1 -135.3751633 +1 7 1 2 H 1.03401682 +1 114.3433521 +1 119.8451144 +1 7 1 20 H 1.03359898 +1 114.7650175 +1 119.9615523 +1 7 1 21