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59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -6.561 -6.556 -6.415 -6.390 -6.326 -6.264 -6.117 -5.739 -5.720 -5.622 -1.962 -1.927 -1.529 -1.288 -1.044 -0.870 -0.861 -0.648 -0.581 -0.480 A A A A A A A A A A A A A A A A A A A A 0.00000000021710 0.00011801810576 0.00005491626796 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Nb Nb Nb Nb O O O O O O O O O O O O H 2.2531 2.0072 2.0073 2.0055 -1.0662 -1.0662 -1.0848 -1.0848 -0.8613 -0.9259 -0.9261 -0.9388 -0.8324 -0.9272 -0.9272 -0.9408 0.3087 1.9361 1.9723 1.9722 1.9696 1.9373 1.9373 1.9349 1.9347 1.9695 1.9575 1.9576 1.9558 1.8803 1.9581 1.9581 1.9562 0.5880 6.1176 6.1784 6.1786 6.1838 5.1074 5.1073 5.1288 5.1290 4.8624 4.9433 4.9435 4.9585 4.9247 4.9442 4.9442 4.9604 0.1033 2.6933 2.8421 2.8420 2.8411 0.0216 0.0216 0.0211 0.0210 0.0293 0.0251 0.0251 0.0246 0.0274 0.0249 0.0249 0.0243 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Nb Nb Nb Nb O O O O O O O O O O O O H 2.952700 2.887885 2.888042 2.887521 -1.348983 -1.348996 -1.379265 -1.379784 -1.138666 -1.222502 -1.222585 -1.233698 -0.757942 -1.222466 -1.222345 -1.238879 0.099962 2.224964 2.218027 2.217911 2.215860 -1.062731 -1.062464 -1.102781 -1.102494 -0.915760 -1.018271 -1.018411 -1.033532 -0.898511 -1.016065 -1.016145 -1.039898 0.410303 1.526954 2.335172 2.339428 2.354661 -1.016634 -1.016776 -1.198010 -1.198564 -0.678868 -1.023077 -1.023736 -1.060738 -0.574868 -1.018686 -1.021129 -1.050507 0.325379 -17.96280753 0.08907282 12.71914227 22.01015603 6.64213952 -0.32042486 9.96277381 -39.90016978 0.79711723 33.25803026 -81.6534 143.9965 -80.6172 -119.1590 -14.8993 -152.3326 Apr30-2021 16:14:57 Nodes: 1 Procs: 1 Apr30-2021 16:14:57 Nodes: 1 Procs: 1 0 Apr30-2021 16:14:58 Nodes: 1 Procs: 1 Apr30-2021 16:14:59 Nodes: 1 Procs: 1 Niobium (TZP, 3d frozen) 0 Apr30-2021 16:15:00 Nodes: 1 Procs: 1 Apr30-2021 16:15:01 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr30-2021 16:15:02 Nodes: 2 Procs: 24 *** (NO TITLE) *** -3 -5.42439440 -5.51992542 -5.54839771 -5.56163883 -5.57431432 -5.58403440 -5.58807247 -5.59215162 -5.59362037 -5.59485336 -5.59576282 -5.59607382 -5.59644673 -5.59688729 -5.59747438 -5.59753622 -5.59782222 -5.59790434 -5.59809421 -5.59812565 -5.59812757 -5.59812854 -5.59812564 -5.59811846 GEOMETRY CONVERGED