NOSYM -2 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Jun23-2023 23:16:25 Hydrogen (TZP) SINGLE POINT DFT B3LYP == Not Default == TZP TZP TZP 172.90338 AuxInfo=1/1/N:1;8;5;4;6;9/rA:9nNbHHOOO1HOO1/rB:;;s1;s1s3;s1;s4;s1s2;s1;/rC:1.6516,1.363,2.9983;3.2286,.2416,1.3831;3.9239,2.3905,3.5231;2.0285,2.9118,4.3656;3.7675,1.6394,2.9181;.9223,.1141,4.1052;1.1793,3.3551,4.5547;2.2613,.1243,1.4408;.3078,2.2165,2.1092;/R:/0/N:1,4,5,8,6,9/E:(2,3,4)(5,6)/CRV:5.1,6.1 Restricted Restricted Point Charge Nuclei Frozen Orbital(s) 3 1 1.93000 78.39000 conjugate-gradient 1000 1.0E-08 0.00000 t21.Nb ADF 2019 Jun23-2023 23:16:22 1 1 Niobium TZP 3d t21.H ADF 2019 Jun23-2023 23:16:21 1 1 Hydrogen TZP t21.O ADF 2019 Jun23-2023 23:16:24 1 1 Oxygen TZP 1s 11.59 2.35 14.40 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 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 -8.636 -8.537 -7.973 -7.630 -7.441 -7.097 -6.895 -6.801 -6.523 -6.344 -0.099 0.153 0.654 1.340 1.417 1.922 2.090 2.221 3.059 3.700 A A A A A A A A A A A A A A A A A A A A 0.00000000007264 0.00002717985067 0.00002662593966 1 2 3 4 5 6 7 8 9 Nb H H O O O H O O 2.1456 0.3045 0.3049 -0.9784 -1.0027 -1.0499 0.2925 -0.9668 -1.0499 2.0272 0.5799 0.5796 1.8707 1.8710 1.9427 0.5978 1.8719 1.9430 6.1622 0.1156 0.1155 5.0795 5.1040 5.0852 0.1097 5.0678 5.0851 2.6649 0.0000 0.0000 0.0281 0.0276 0.0219 0.0000 0.0271 0.0218 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 Nb H H O O O H O O 3.055209 0.032361 0.022612 -0.816404 -0.829719 -1.327329 0.031804 -0.853631 -1.314901 2.304779 0.392673 0.342032 -1.003487 -1.066820 -1.119617 0.333910 -1.073831 -1.109637 2.278130 0.328114 0.394525 -1.145269 -1.041793 -1.105750 0.420415 -1.018532 -1.109840 -14.63499818 -10.65022000 -27.85049291 33.21536260 16.94897589 -19.63381673 -50.43162597 31.44299435 -32.15465894 -48.39197024 -31.0803 71.8189 -34.9922 -75.5864 -9.3104 -79.1505 -24.849 2.00 5 A 37.92 27.86 18.81 5.28 4.14 3.03 -1.39 1 1 1 1 1 1 2 S S S S S S S -26.243 -26.243 -26.243 -6.641 -6.641 -6.641 -3.979 2.00 2.00 2.00 1.00 1.00 1.00 1.00 5 8 6 4 2 3 1 O O O H H H Nb -24.428 2.00 6 A 42.31 40.67 6.16 5.41 1.37 1.25 1.21 1 1 1 1 1 1 1 S S S S P:x S P:x -26.243 -26.243 -6.641 -6.641 -9.877 -26.243 -9.877 2.00 2.00 1.00 1.00 1.33 2.00 1.33 8 5 2 4 8 6 5 O O H H O O O -24.280 2.00 7 A 63.81 14.33 8.06 6.03 1.32 1.14 1 1 1 1 1 1 S S S S P:y S -26.243 -26.243 -6.641 -26.243 -9.877 -6.641 2.00 2.00 1.00 2.00 1.33 1.00 6 8 3 5 6 2 O O H O O H -22.213 2.00 8 A 51.09 41.86 2.89 1.68 1 1 1 1 S S D:yz P:x -26.243 -26.243 -2.920 -36.755 2.00 2.00 0.80 2.00 7 9 1 1 O O Nb Nb -21.980 2.00 9 A 49.84 40.78 2.56 2.40 1.57 1.44 1 1 1 1 1 1 S S D:xy D:xz P:y P:z -26.243 -26.243 -2.920 -2.920 -36.755 -36.755 2.00 2.00 0.80 0.80 2.00 2.00 9 7 1 1 1 1 O O Nb Nb Nb Nb -12.141 2.00 10 A 17.35 15.02 13.02 9.78 7.63 5.06 5.06 4.70 2.95 2.80 2.57 2.07 2.01 1.81 1.54 1.31 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 P:x P:x P:y P:z P:y S S S P:z S S D:yz D:x2-y2 D:xz S D:xy S -9.877 -9.877 -9.877 -9.877 -9.877 -6.641 -6.641 -6.641 -9.877 -26.243 -26.243 -2.920 -2.920 -2.920 -26.243 -2.920 2.836 1.33 1.33 1.33 1.33 1.33 1.00 1.00 1.00 1.33 2.00 2.00 0.80 0.80 0.80 2.00 0.80 0.00 8 5 6 6 5 4 3 2 5 6 8 1 1 1 5 1 4 O O O O O H H H O O O Nb Nb Nb O Nb H -11.140 2.00 11 A 32.46 25.42 7.44 6.76 6.62 4.36 3.56 2.13 1.62 1.44 1.34 1 1 1 1 1 1 1 1 1 2 2 P:x P:x P:y S S S S P:x P:z S S -9.877 -9.877 -9.877 -6.641 -6.641 -26.243 -26.243 -9.877 -9.877 2.836 2.836 1.33 1.33 1.33 1.00 1.00 2.00 2.00 1.33 1.33 0.00 0.00 8 5 5 2 4 5 8 6 5 4 2 O O O H H O O O O H H -10.659 2.00 12 A 22.62 13.92 10.95 8.05 7.11 6.01 5.21 3.52 3.43 1.96 1.90 1.75 1.61 1.58 1.47 1.11 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 P:y P:x P:z S P:x P:y P:z S D:yz S S S S P:x P:y P:z -9.877 -9.877 -9.877 -6.641 -9.877 -9.877 -9.877 -26.243 -2.920 -3.979 -6.641 -6.641 2.836 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.00 1.33 1.33 1.33 2.00 0.80 1.00 1.00 1.00 0.00 1.33 1.33 1.33 6 8 6 3 6 5 8 6 1 1 4 2 3 5 8 5 O O O H O O O O Nb Nb H H H O O O -8.796 2.00 13 A 12.66 11.37 9.14 8.06 7.65 6.94 5.72 5.67 4.31 3.97 3.65 3.35 2.73 2.68 2.12 1.25 1.13 1.12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 P:y P:z P:y P:z D:xz P:x P:y P:x D:x2-y2 P:x D:yz P:y P:x P:z D:yz P:z S D:x2-y2 -9.877 -9.877 -9.877 -9.877 -2.920 -9.877 -9.877 -9.877 -2.920 -9.877 -2.920 -9.877 -9.877 -9.877 3.276 -9.877 -26.243 3.276 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 0.80 1.33 0.80 1.33 1.33 1.33 0.00 1.33 2.00 0.00 9 5 8 8 1 9 5 5 1 6 1 6 8 6 1 9 8 1 O O O O Nb O O O Nb O Nb O O O Nb O O Nb -8.680 2.00 14 A 15.36 13.17 10.72 8.76 6.75 6.40 5.47 5.23 4.64 4.09 3.47 1.99 1.99 1.86 1.39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 P:y D:xy P:z P:z P:z P:x P:y P:z P:x D:xz P:y P:x D:yz P:x P:z -9.877 -2.920 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -2.920 -9.877 -9.877 -2.920 -9.877 -0.233 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 1.33 0.00 7 1 7 8 9 6 5 6 9 1 6 5 1 8 1 O Nb O O O O O O O Nb O O Nb O Nb -8.636 2.00 15 A 20.49 10.47 9.71 9.32 8.89 8.69 6.21 5.74 5.72 3.65 2.55 2.16 1.38 1 1 1 1 1 1 1 1 1 1 1 1 1 D:z2 P:x P:z P:z P:y P:x P:z P:y P:x P:y D:yz P:z P:z -2.920 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -2.920 -9.877 -9.877 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1 6 9 5 8 7 7 7 9 5 1 8 6 Nb O O O O O O O O O Nb O O -8.537 2.00 16 A 19.36 14.64 12.22 10.77 8.46 7.25 5.57 5.42 2.92 2.61 2.13 1.34 1.14 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x D:x2-y2 P:z P:x P:y P:z P:y D:yz P:y P:z D:z2 P:x P:x -9.877 -2.920 -9.877 -9.877 -9.877 -9.877 -9.877 -2.920 -9.877 -9.877 -2.920 -9.877 -9.877 1.33 0.80 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 1.33 1.33 7 1 7 9 9 5 8 1 5 6 1 5 6 O Nb O O O O O Nb O O Nb O O -7.973 2.00 17 A 24.92 15.50 11.00 9.98 5.59 4.37 4.23 4.00 3.59 2.84 1.81 1.38 1.15 1.11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:y P:y P:z P:x P:y P:x P:z P:z P:z P:y D:yz S -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -2.920 -26.243 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 2.00 6 9 8 7 9 5 6 7 6 5 8 9 1 6 O O O O O O O O O O O O Nb O -7.630 2.00 18 A 30.73 18.86 17.54 11.53 7.70 2.45 2.06 1.28 1.21 1 1 1 1 1 1 1 1 1 P:z P:y P:x P:z P:y D:xz D:xy P:y P:z -9.877 -9.877 -9.877 -9.877 -9.877 -2.920 -2.920 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 1.33 8 5 5 5 8 1 1 9 9 O O O O O Nb Nb O O -7.441 2.00 19 A 16.61 16.31 14.32 11.92 8.53 7.05 4.54 4.06 3.06 1.77 1.75 1.16 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:z P:y P:z P:z P:x P:z P:y P:x P:y D:xz -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -2.920 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 7 8 5 5 6 8 9 7 6 7 9 1 O O O O O O O O O O O Nb -7.097 2.00 20 A 31.57 13.78 12.42 9.06 8.00 4.38 3.05 2.75 2.00 1.69 1.64 1.58 1.35 1.14 1 1 1 1 1 1 1 1 1 1 1 1 2 1 P:z P:z P:y P:y P:z P:z D:xz D:xy P:y P:x P:x P:x P:y P:x -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -2.920 -2.920 -9.877 -9.877 -9.877 -9.877 -0.233 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 1.33 1.33 1.33 0.00 1.33 9 7 9 7 8 6 1 1 8 5 8 7 1 6 O O O O O O Nb Nb O O O O Nb O -6.895 2.00 21 A 24.87 20.73 13.12 8.53 7.44 7.28 4.96 3.24 2.70 1.62 1 1 1 1 1 1 1 1 1 1 P:z P:y P:y P:z P:z P:x P:y P:z P:z P:x -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 6 9 6 7 9 6 5 5 8 9 O O O O O O O O O O -6.801 2.00 22 A 19.99 13.65 12.28 10.27 9.92 7.48 5.64 5.40 4.66 4.25 1.83 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:z P:z P:y P:y P:x P:z P:z P:y P:y -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 6 6 7 6 8 7 7 5 9 9 5 O O O O O O O O O O O -6.523 2.00 23 A 16.51 15.70 14.29 13.75 12.27 10.31 6.83 6.38 1.04 1 1 1 1 1 1 1 1 1 P:y P:z P:y P:z P:y P:z P:y P:z D:z2 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -2.920 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 7 5 8 7 9 8 5 9 1 O O O O O O O O Nb -6.344 2.00 24 A 43.36 33.60 7.96 7.26 2.09 1.58 1.50 1 1 1 1 1 1 1 P:x P:x P:y P:z P:y P:z P:z -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 7 9 9 9 8 8 5 O O O O O O O -0.099 0.00 25 A 47.13 32.90 5.09 4.39 2.24 1.82 1.38 1.38 1.27 3 2 2 1 1 2 2 1 1 S S S S S S S D:xz D:xy 0.995 -3.979 2.836 -6.641 -6.641 2.836 2.836 -2.920 -2.920 0.00 1.00 0.00 1.00 1.00 0.00 0.00 0.80 0.80 1 1 4 4 2 3 2 1 1 Nb Nb H H H H H Nb Nb 0.153 0.00 26 A 37.25 29.97 5.44 4.72 4.37 4.15 2.98 2.32 1.58 1.31 1.27 -1.12 1.06 1 1 1 1 3 2 1 1 1 1 2 1 1 D:xz D:xy P:z P:y S S S P:z S P:y D:xz S P:z -2.920 -2.920 -9.877 -9.877 0.995 -3.979 -6.641 -9.877 -6.641 -9.877 3.276 -6.641 -9.877 0.80 0.80 1.33 1.33 0.00 1.00 1.00 1.33 1.00 1.33 0.00 1.00 1.33 1 1 9 9 1 1 4 8 3 7 1 2 7 Nb Nb O O Nb Nb H O H O Nb H O 0.654 0.00 27 A 46.41 15.80 8.97 6.99 5.75 3.18 2.66 2.59 2.55 2.34 1 1 2 1 1 2 1 1 1 1 D:z2 D:x2-y2 D:z2 P:z P:y D:x2-y2 P:y P:z P:z P:y -2.920 -2.920 3.276 -9.877 -9.877 3.276 -9.877 -9.877 -9.877 -9.877 0.80 0.80 0.00 1.33 1.33 0.00 1.33 1.33 1.33 1.33 1 1 1 7 7 1 8 9 5 9 Nb Nb Nb O O Nb O O O O 1.340 0.00 28 A 32.04 31.99 28.73 26.23 -9.63 -9.54 -2.42 -1.60 1.42 1.39 1.26 -1.23 -1.19 -1.06 2 1 2 1 2 2 2 2 1 1 1 2 2 2 S S S S P:y P:z P:x P:y D:xy D:xz P:x P:x P:z D:x2-y2 2.836 -6.641 2.836 -6.641 -0.233 -0.233 -0.233 10.312 -2.920 -2.920 -9.877 10.312 10.312 3.276 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.80 0.80 1.33 0.00 0.00 0.00 4 4 2 2 1 1 1 5 1 1 5 5 5 1 H H H H Nb Nb Nb O Nb Nb O O O Nb 1.417 0.00 29 A 43.89 39.28 -15.96 4.48 4.43 3.64 3.34 3.09 3.04 2.69 -2.30 1.83 1.80 1.33 -1.23 -1.18 -1.11 1 2 2 1 2 3 1 2 2 1 2 1 1 1 2 2 2 S S P:x D:x2-y2 S S S S D:x2-y2 S P:y D:z2 D:xy P:x S P:x P:y -6.641 2.836 -0.233 -2.920 -3.979 0.995 -6.641 2.836 3.276 -6.641 -0.233 -2.920 -2.920 -9.877 26.213 10.312 10.312 1.00 0.00 0.00 0.80 1.00 0.00 1.00 0.00 0.00 1.00 0.00 0.80 0.80 1.33 0.00 0.00 0.00 3 3 1 1 1 1 2 2 1 4 1 1 1 7 6 6 6 H H Nb Nb Nb Nb H H Nb H Nb Nb Nb O O O O 1.922 0.00 30 A 19.72 13.78 8.21 7.25 5.88 5.54 5.47 4.59 3.66 3.07 2.99 2.66 2.47 2.13 1.97 -1.78 1.74 1.72 1.72 1.50 -1.24 -1.06 1.03 1 1 1 1 1 1 2 1 1 2 3 1 2 1 1 2 1 2 2 2 2 2 1 D:xy S D:x2-y2 S D:yz D:xz S P:x D:z2 S S P:z P:z P:y P:x P:x P:x S P:y D:x2-y2 D:xz P:x P:z -2.920 -6.641 -2.920 -6.641 -2.920 -2.920 2.836 -9.877 -2.920 2.836 0.995 -9.877 -0.233 -9.877 -9.877 -0.233 -9.877 -3.979 -0.233 3.276 3.276 10.312 -9.877 0.80 1.00 0.80 1.00 0.80 0.80 0.00 1.33 0.80 0.00 0.00 1.33 0.00 1.33 1.33 0.00 1.33 1.00 0.00 0.00 0.00 0.00 1.33 1 2 1 4 1 1 2 6 1 4 1 7 1 7 7 1 9 1 1 1 1 6 8 Nb H Nb H Nb Nb H O Nb H Nb O Nb O O Nb O Nb Nb Nb Nb O O 2.090 0.00 31 A 27.13 14.66 11.10 8.48 7.90 6.62 5.99 4.14 4.14 2.52 -2.10 1.92 1.69 1.65 -1.57 1.53 -1.38 1.20 1.14 1.02 1 2 1 1 1 1 2 1 1 1 2 1 2 2 2 1 2 1 1 2 D:yz S S P:x P:x D:x2-y2 P:x S D:xz S P:x P:x S D:yz P:x D:z2 P:x D:xy P:x S -2.920 2.836 -6.641 -9.877 -9.877 -2.920 -0.233 -6.641 -2.920 -6.641 10.312 -9.877 2.836 3.276 10.312 -2.920 10.312 -2.920 -9.877 2.836 0.80 0.00 1.00 1.33 1.33 0.80 0.00 1.00 0.80 1.00 0.00 1.33 0.00 0.00 0.00 0.80 0.00 0.80 1.33 0.00 1 3 3 7 9 1 1 2 1 4 7 6 2 1 5 1 9 1 5 4 Nb H H O O Nb Nb H Nb H O O H Nb O Nb O Nb O H 2.221 0.00 32 A 16.02 14.58 9.93 8.33 7.81 6.94 5.43 4.39 4.01 3.68 3.40 3.25 3.21 3.12 3.08 2.82 -2.74 2.04 1.83 -1.73 1.62 -1.06 -1.02 1 1 2 1 2 1 1 1 2 1 2 2 1 3 1 1 2 1 1 2 1 2 2 D:x2-y2 D:xz P:y D:xy P:z S P:y S S D:z2 D:xz S P:z S P:y P:z P:z P:z P:y D:yz D:yz S P:y -2.920 -2.920 -0.233 -2.920 -0.233 -6.641 -9.877 -6.641 2.836 -2.920 3.276 2.836 -9.877 0.995 -9.877 -9.877 10.312 -9.877 -9.877 3.276 -2.920 -3.979 10.312 0.80 0.80 0.00 0.80 0.00 1.00 1.33 1.00 0.00 0.80 0.00 0.00 1.33 0.00 1.33 1.33 0.00 1.33 1.33 0.00 0.80 1.00 0.00 1 1 1 1 1 2 9 4 2 1 1 4 9 1 7 6 6 7 6 1 1 1 9 Nb Nb Nb Nb Nb H O H H Nb Nb H O Nb O O O O O Nb Nb Nb O 3.059 0.00 33 A 24.39 21.20 9.35 -8.15 7.71 6.97 6.92 6.19 5.58 5.31 4.36 3.95 -3.90 3.89 -3.46 2.57 2.32 2.07 1.84 1.40 -1.37 -1.23 -1.22 -1.11 1.09 1.05 -1.03 1.02 1.00 1 2 2 2 1 1 1 2 2 1 2 1 2 1 2 1 2 1 1 1 2 2 2 2 1 1 2 3 1 D:yz D:xy S P:x S S D:x2-y2 D:yz D:xz S P:x D:xy P:y D:z2 P:x P:y S P:x P:x P:y P:x P:y P:z D:x2-y2 P:z P:x P:y S P:z -2.920 3.276 2.836 10.312 -6.641 -6.641 -2.920 3.276 3.276 -6.641 -0.233 -2.920 10.312 -2.920 10.312 -9.877 2.836 -9.877 -9.877 -9.877 10.312 10.312 10.312 3.276 -9.877 -9.877 10.312 42.560 -9.877 0.80 0.00 0.00 0.00 1.00 1.00 0.80 0.00 0.00 1.00 0.00 0.80 0.00 0.80 0.00 1.33 0.00 1.33 1.33 1.33 0.00 0.00 0.00 0.00 1.33 1.33 0.00 0.00 1.33 1 1 2 8 4 2 1 1 1 3 1 1 6 1 5 5 3 6 8 6 6 9 6 1 8 9 5 2 9 Nb Nb H O H H Nb Nb Nb H Nb Nb O Nb O O H O O O O O O Nb O O O H O 3.700 0.00 34 A 57.77 15.99 15.05 11.18 9.15 -6.03 -4.38 -4.00 3.14 -2.58 -2.52 -2.02 1.75 -1.56 1.45 1.42 -1.33 1.19 -1.08 1.08 1.04 2 2 2 2 1 2 1 2 1 2 2 2 2 2 2 1 2 2 2 1 1 D:x2-y2 D:z2 D:xz D:yz D:x2-y2 P:x S P:z D:z2 P:y P:x P:y D:xy P:x P:x D:xz P:z P:x P:z P:x P:z 3.276 3.276 3.276 3.276 -2.920 10.312 -6.641 10.312 -2.920 10.312 10.312 10.312 3.276 10.312 -0.233 -2.920 10.312 10.312 10.312 -9.877 -9.877 0.00 0.00 0.00 0.00 0.80 0.00 1.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 1.33 1.33 1 1 1 1 1 7 3 9 1 9 9 7 1 8 1 1 6 6 7 8 9 Nb Nb Nb Nb Nb O H O Nb O O O Nb O Nb Nb O O O O O 3.908 0.00 35 A 75.01 22.69 12.63 -5.47 -4.50 -4.20 -3.66 -3.10 -2.90 2.56 2.22 1.91 1.79 -1.49 1.48 1.28 1.18 -1.11 2 2 1 2 2 2 2 2 2 2 1 1 2 2 1 2 1 2 D:z2 D:x2-y2 D:z2 P:z P:y P:y P:y P:z P:z D:yz D:x2-y2 P:y D:xz P:z P:z P:z P:y P:y 3.276 3.276 -2.920 10.312 10.312 10.312 10.312 10.312 10.312 3.276 -2.920 -9.877 3.276 10.312 -9.877 -0.233 -9.877 10.312 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 1.33 0.00 0.00 1.33 0.00 1.33 0.00 1 1 1 7 5 8 7 5 8 1 1 5 1 9 7 1 8 9 Nb Nb Nb O O O O O O Nb Nb O Nb O O Nb O O 4.231 0.00 36 A 28.58 22.66 12.04 8.41 6.15 4.86 -4.02 3.64 3.23 2.65 2.60 2.42 2.32 -1.97 1.73 1.51 -1.45 -1.37 1.23 2 2 2 2 2 1 2 1 2 2 1 1 1 2 2 1 2 2 3 D:yz D:xz P:z S D:z2 D:xz S D:x2-y2 D:xy P:y P:z D:yz P:y P:z S P:z P:x P:z S 3.276 3.276 -0.233 -3.979 3.276 -2.920 26.213 -2.920 3.276 -0.233 -9.877 -2.920 -9.877 10.312 2.836 -9.877 10.312 10.312 0.995 0.00 0.00 0.00 1.00 0.00 0.80 0.00 0.80 0.00 0.00 1.33 0.80 1.33 0.00 0.00 1.33 0.00 0.00 0.00 1 1 1 1 1 1 7 1 1 1 8 1 5 8 3 5 5 5 1 Nb Nb Nb Nb Nb Nb O Nb Nb Nb O Nb O O H O O O Nb 4.444 0.00 37 A 24.09 24.03 19.16 9.89 -9.47 7.27 5.66 5.53 4.89 2.39 2.21 -1.94 1.69 1.43 -1.40 -1.32 1.29 1.11 -1.09 1.05 3 2 2 2 2 2 2 4 2 1 1 2 1 1 1 2 2 2 2 1 S S D:xz P:z S P:y D:x2-y2 S D:yz S D:xz P:y S S S P:z P:x D:xy P:x P:y 0.995 -3.979 3.276 -0.233 26.213 -0.233 3.276 10.602 3.276 -6.641 -2.920 10.312 -26.243 -6.641 -6.641 10.312 -0.233 3.276 10.312 -9.877 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.80 0.00 2.00 1.00 1.00 0.00 0.00 0.00 0.00 1.33 1 1 1 1 9 1 1 1 1 2 1 8 9 4 3 5 1 1 6 8 Nb Nb Nb Nb O Nb Nb Nb Nb H Nb O O H H O Nb Nb O O 4.565 0.00 38 A 18.93 17.54 15.88 14.34 13.81 5.42 -3.57 3.46 2.82 2.78 2.71 2.47 -2.09 1.96 -1.84 -1.69 -1.59 1.48 1.44 -1.34 1.33 1.24 1.23 1.22 1.13 -1.09 -1.08 1.04 -1.01 2 2 2 2 2 2 2 1 1 1 2 1 2 1 2 1 2 1 1 2 2 2 1 2 3 2 2 4 1 D:xy P:z D:yz D:xz P:y S P:x P:y D:xz D:xy P:x P:z S P:x P:y S P:z P:x S P:y P:y D:x2-y2 D:x2-y2 P:z S P:x S S S 3.276 -0.233 3.276 3.276 -0.233 -3.979 10.312 -9.877 -2.920 -2.920 -0.233 -9.877 26.213 -9.877 10.312 -6.641 10.312 -9.877 -26.243 10.312 10.312 3.276 -2.920 10.312 0.995 10.312 26.213 10.602 -6.641 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.33 0.80 0.80 0.00 1.33 0.00 1.33 0.00 1.00 0.00 1.33 2.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 1.00 1 1 1 1 1 1 7 7 1 1 1 7 7 7 6 4 6 9 7 5 9 1 1 9 1 9 9 1 2 Nb Nb Nb Nb Nb Nb O O Nb Nb Nb O O O O H O O O O O Nb Nb O Nb O O Nb H 4.599 0.00 39 A 38.75 16.35 14.12 7.06 5.49 -4.64 4.02 3.32 -2.78 2.77 -2.61 -2.55 2.52 2.51 2.45 2.20 2.12 2.07 1.86 -1.60 1.58 1.13 1.13 1.11 2 3 2 2 2 2 4 2 2 1 2 2 1 2 2 1 1 2 1 1 1 2 2 1 D:xy S S D:x2-y2 P:y S S D:xz P:x D:yz P:x P:y P:x P:z D:z2 P:y S D:yz S S P:x P:x S P:z 3.276 0.995 -3.979 3.276 -0.233 26.213 10.602 3.276 10.312 -2.920 10.312 10.312 -9.877 -0.233 3.276 -9.877 -6.641 3.276 -6.641 -6.641 -9.877 -0.233 2.836 -9.877 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 1.33 0.00 0.00 1.33 1.00 0.00 1.00 1.00 1.33 0.00 0.00 1.33 1 1 1 1 1 7 1 1 6 1 9 9 9 1 1 9 2 1 4 3 6 1 4 9 Nb Nb Nb Nb Nb O Nb Nb O Nb O O O Nb Nb O H Nb H H O Nb H O Jun23-2023 23:16:21 Nodes: 1 Procs: 1 Jun23-2023 23:16:21 Nodes: 1 Procs: 1 0 Jun23-2023 23:16:22 Nodes: 1 Procs: 1 Jun23-2023 23:16:22 Nodes: 1 Procs: 1 Niobium (TZP, 3d frozen) 0 Jun23-2023 23:16:24 Nodes: 1 Procs: 1 Jun23-2023 23:16:24 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun23-2023 23:16:25 Nodes: 1 Procs: 28 *** (NO TITLE) *** -2