NOSYM -2 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Jun24-2023 04:40:16 Hydrogen (TZP) SINGLE POINT DFT M06-L == Not Default == TZP TZP 297.80856 AuxInfo=1/1/N:1;2;3;6;4;5;7;8;9/rA:11nNbNbOO1OOO1O1O1HH/rB:;s2;s1;s1s2;s1;s2;s1;s2;s3;s6;/rC:-.6586,5.7861,2.3316;-1.1029,2.9222,4.7615;.3867,2.5096,6.0309;-1.8824,5.3135,1.1001;-.8852,4.7073,3.9625;-.8031,7.7371,2.7502;-2.6366,2.8942,5.7098;.9835,5.5134,1.6408;-1.2014,1.6699,3.4742;1.118,1.9881,5.6469;-1.6974,8.1155,2.6434;/R:/0/N:1,2,6,4,8,3,7,9,5/E:(1,2)(3,6)(4,5,7,8)/CRV:1.4,2.4,4.1,5.1,7.1,8.1 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 Jun24-2023 04:40:14 1 1 t21.O ADF 2019 Jun24-2023 04:40:15 1 1 Oxygen TZP t21.H ADF 2019 Jun24-2023 04:40:13 1 1 Hydrogen TZP 32.64 3.05 36.70 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 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 -7.361 -7.239 -6.812 -6.697 -6.565 -6.499 -6.468 -6.235 -5.830 -5.816 -0.950 -0.839 -0.295 -0.187 -0.069 0.115 0.425 0.872 1.091 1.388 A A A A A A A A A A A A A A A A A A A A 1 2 3 4 5 6 7 8 9 10 11 Nb Nb O O O O O O O H H 2.3377 2.3342 -0.9118 -1.0366 -1.2063 -0.9111 -1.0456 -1.0419 -1.0341 0.2588 0.2567 7.9643 7.9653 3.8392 3.9602 3.9481 3.8388 3.9594 3.9593 3.9601 0.6232 0.6248 18.1120 18.1145 5.0461 5.0515 5.2397 5.0458 5.0619 5.0582 5.0491 0.1181 0.1185 12.5860 12.5860 0.0264 0.0248 0.0186 0.0264 0.0243 0.0244 0.0249 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 Nb Nb O O O O O O O H H 2.945290 2.945051 -0.811546 -1.252315 -1.399908 -0.810722 -1.256783 -1.257753 -1.252047 0.075067 0.075667 2.236893 2.236322 -0.973702 -1.052275 -1.094644 -0.973672 -1.044938 -1.045224 -1.051743 0.380633 0.382348 3.003209 -2.362706 0.066010 -1.274764 -0.123308 -1.160625 0.123802 -1.221975 0.165659 0.407553 0.377146 10.48362485 -38.07427875 -30.53157826 49.91727520 97.32871996 23.24368783 53.03192554 -69.80862356 -113.14453278 -27.52009640 -44.1328 82.0365 -46.0113 -78.8267 -8.3494 -95.2837 -23.587 2.00 46 A 91.96 1.00 2 2 S D:yz -25.716 -2.893 2.00 0.80 5 1 O Nb -22.442 2.00 47 A 29.59 28.15 19.20 17.41 1.08 1.00 2 2 2 2 2 2 S S S S D:x2-y2 D:yz -25.716 -25.716 -25.716 -25.716 -2.893 -2.893 2.00 2.00 2.00 2.00 0.80 0.80 9 4 8 7 1 2 O O O O Nb Nb -22.417 2.00 48 A 29.79 27.99 17.86 16.43 1.79 1.09 1.04 2 2 2 2 2 2 3 S S S S S D:yz P:z -25.716 -25.716 -25.716 -25.716 -25.716 -2.893 -35.791 2.00 2.00 2.00 2.00 2.00 0.80 2.00 9 4 8 7 5 2 1 O O O O O Nb Nb -22.215 2.00 49 A 55.32 36.13 3.73 3.46 2 2 2 3 S S D:xz P:x -25.716 -25.716 -2.893 -35.791 2.00 2.00 0.80 2.00 8 4 1 1 O O Nb Nb -22.209 2.00 50 A 58.63 32.86 2.24 1.93 1.71 1.12 1.08 2 2 2 3 2 3 2 S S D:x2-y2 P:z D:xz P:x D:yz -25.716 -25.716 -2.893 -35.791 -2.893 -35.791 -2.893 2.00 2.00 0.80 2.00 0.80 2.00 0.80 7 9 2 2 2 2 2 O O Nb Nb Nb Nb Nb -11.399 2.00 51 A 23.73 23.59 10.12 9.50 6.98 6.71 2.65 2.55 2.07 1.76 1.73 1.53 1.50 1 1 1 1 1 1 2 2 2 2 1 2 2 P:x P:x P:y P:y S S S S D:xz D:x2-y2 P:z S S -9.150 -9.150 -9.150 -9.150 -6.607 -6.607 -25.716 -25.716 -2.893 -2.893 -9.150 3.434 3.434 1.33 1.33 1.33 1.33 1.00 1.00 2.00 2.00 0.80 0.80 1.33 0.00 0.00 3 6 6 3 10 11 3 6 2 1 3 10 11 O O O O H H O O Nb Nb O H H -11.392 2.00 52 A 24.51 22.91 10.46 9.35 6.86 6.65 2.65 2.57 2.05 1.70 1.68 1.56 1.49 1 1 1 1 1 1 2 2 2 1 2 2 2 P:x P:x P:y P:y S S S S D:xz P:z D:x2-y2 S S -9.150 -9.150 -9.150 -9.150 -6.607 -6.607 -25.716 -25.716 -2.893 -9.150 -2.893 3.434 3.434 1.33 1.33 1.33 1.33 1.00 1.00 2.00 2.00 0.80 1.33 0.80 0.00 0.00 6 3 6 3 11 10 6 3 2 3 1 11 10 O O O O H H O O Nb O Nb H H -9.479 2.00 53 A 39.47 28.44 6.19 5.25 4.64 2.63 1.52 1.09 1 1 2 2 2 2 2 3 P:y P:z D:x2-y2 D:z2 D:yz D:yz D:z2 D:yz -9.150 -9.150 -2.893 -2.893 -2.893 -2.893 -2.893 3.340 1.33 1.33 0.80 0.80 0.80 0.80 0.80 0.00 5 5 2 1 1 2 2 1 O O Nb Nb Nb Nb Nb Nb -8.536 2.00 54 A 21.39 15.28 8.96 8.23 8.22 4.74 4.07 3.67 3.28 2.62 2.07 1.71 1.38 1.38 1.34 1.22 1.21 1.09 1 1 1 1 2 2 1 1 2 2 1 1 2 2 1 1 1 1 P:z P:y P:z P:z D:yz D:z2 P:x P:y D:x2-y2 D:yz P:y P:x D:z2 D:x2-y2 P:x P:y P:z P:x -9.150 -9.150 -9.150 -9.150 -2.893 -2.893 -9.150 -9.150 -2.893 -2.893 -9.150 -9.150 -2.893 -2.893 -9.150 -9.150 -9.150 -9.150 1.33 1.33 1.33 1.33 0.80 0.80 1.33 1.33 0.80 0.80 1.33 1.33 0.80 0.80 1.33 1.33 1.33 1.33 5 5 6 9 2 1 4 6 1 1 3 6 2 2 7 7 3 3 O O O O Nb Nb O O Nb Nb O O Nb Nb O O O O -8.493 2.00 55 A 36.10 9.29 8.73 7.77 4.90 3.15 3.09 3.05 3.01 2.94 2.92 2.87 2.20 2.13 1.04 1 2 1 2 1 1 1 1 2 1 1 2 1 1 2 P:x D:xy P:z D:xz P:x P:x P:y P:y D:xz P:x P:y D:xy P:y P:x D:x2-y2 -9.150 -2.893 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -2.893 -9.150 -9.150 -2.893 1.33 0.80 1.33 0.80 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 1.33 1.33 0.80 5 2 3 1 8 7 8 7 2 3 3 1 4 4 1 O Nb O Nb O O O O Nb O O Nb O O Nb -8.280 2.00 56 A 16.45 14.89 6.31 5.92 5.32 5.02 4.44 3.77 3.43 2.87 2.83 2.62 2.49 2.32 2.26 2.04 1.68 1.58 1.43 1.38 1.22 1.07 1 1 1 1 2 1 1 1 2 2 1 1 1 2 2 2 1 1 1 1 1 2 P:y P:z P:x P:z D:xz P:z P:x P:y D:x2-y2 D:xy P:z P:y P:x D:yz D:x2-y2 D:z2 P:y P:z P:x P:y P:x D:yz -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -2.893 -2.893 -9.150 -9.150 -9.150 -2.893 -2.893 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 0.80 0.80 1.33 1.33 1.33 0.80 0.80 0.80 1.33 1.33 1.33 1.33 1.33 0.80 6 3 6 4 1 7 8 9 2 1 9 8 5 2 1 2 4 8 4 7 9 1 O O O O Nb O O O Nb Nb O O O Nb Nb Nb O O O O O Nb -8.234 2.00 57 A 22.26 14.13 6.60 6.40 5.87 5.63 5.14 3.19 2.81 2.74 2.53 2.40 2.07 2.06 2.03 1.84 1.84 1.83 1.74 1 1 1 1 2 1 2 1 2 1 2 2 1 1 1 1 1 1 2 P:z P:y P:z P:y D:z2 P:x D:xy P:z D:x2-y2 P:z D:xz D:yz P:x P:y P:y P:x P:x P:y D:x2-y2 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -2.893 -9.150 -2.893 -9.150 -2.893 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 0.80 1.33 0.80 0.80 1.33 1.33 1.33 1.33 1.33 1.33 0.80 3 6 7 8 2 6 1 5 2 4 2 1 9 3 9 7 5 5 1 O O O O Nb O Nb O Nb O Nb Nb O O O O O O Nb -7.817 2.00 58 A 12.87 11.51 9.66 9.06 7.24 5.85 5.80 5.14 4.64 4.47 3.65 3.40 2.56 2.24 2.14 1.29 1.11 1 1 1 1 1 2 1 1 1 2 2 2 1 1 1 2 2 P:x P:x P:x P:z P:y D:xy P:x P:z P:x D:z2 D:xz D:yz P:z P:y P:y D:x2-y2 D:yz -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -2.893 -2.893 -2.893 -9.150 -9.150 -9.150 -2.893 -2.893 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 0.80 0.80 0.80 1.33 1.33 1.33 0.80 0.80 4 9 7 6 3 2 3 8 8 1 2 1 9 8 7 1 2 O O O O O Nb O O O Nb Nb Nb O O O Nb Nb -7.806 2.00 59 A 16.67 12.75 9.94 8.14 5.80 4.74 4.69 3.87 3.50 2.97 2.91 2.52 2.51 2.17 2.00 1.95 1.84 1.67 1.38 1 1 1 1 1 1 2 2 1 2 1 1 1 2 2 1 1 1 2 P:z P:x P:z P:x P:y P:x D:z2 D:x2-y2 P:y D:xz P:y P:z P:z D:xy D:x2-y2 P:x P:y P:y D:yz -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -2.893 -9.150 -2.893 -9.150 -9.150 -9.150 -2.893 -2.893 -9.150 -9.150 -9.150 -2.893 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 0.80 1.33 1.33 1.33 0.80 0.80 1.33 1.33 1.33 0.80 8 7 4 9 7 8 1 1 6 2 9 7 3 2 2 4 3 4 2 O O O O O O Nb Nb O Nb O O O Nb Nb O O O Nb -7.696 2.00 60 A 17.43 14.62 8.07 6.35 5.42 5.36 5.14 4.31 3.54 3.44 2.73 2.38 2.26 1.95 1.92 1.62 1.53 1.13 1.11 1.06 1 1 1 1 2 1 1 1 1 2 1 1 1 2 2 2 2 1 2 1 P:z P:x P:z P:y D:xz P:z P:x P:y P:z D:xy P:y P:y P:x D:x2-y2 D:yz D:yz D:xz P:z D:x2-y2 P:y -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -2.893 -2.893 -2.893 -2.893 -9.150 -2.893 -9.150 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 0.80 0.80 0.80 0.80 1.33 0.80 1.33 6 8 9 7 1 3 7 9 7 2 3 4 3 2 2 1 2 4 1 6 O O O O Nb O O O O Nb O O O Nb Nb Nb Nb O Nb O -7.555 2.00 61 A 12.22 10.96 7.58 7.47 7.18 5.56 4.65 3.62 3.28 3.23 2.94 2.86 2.41 2.37 2.30 2.26 2.15 2.14 1.84 1.67 1.40 1.36 1.29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 2 P:y P:z P:x P:z P:y P:z P:z P:y P:z P:y P:z P:x P:x P:z P:x D:yz P:y P:y D:x2-y2 P:x P:x D:xz D:xz -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -2.893 -9.150 -9.150 -2.893 -2.893 1.33 1.33 1.33 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 1.33 1.33 0.80 1.33 1.33 0.80 0.80 3 4 7 8 6 6 7 4 9 5 3 4 9 5 6 2 9 7 1 8 3 1 2 O O O O O O O O O O O O O O O Nb O O Nb O O Nb Nb -7.361 2.00 62 A 15.86 12.55 8.66 7.80 5.52 5.24 4.60 3.94 3.72 3.52 3.09 3.01 2.76 2.58 2.55 2.36 1.79 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 P:y P:y P:z P:y P:z P:x D:xy P:z P:x P:x P:x D:z2 P:y P:x P:x D:yz P:z -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -2.893 -9.150 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 0.80 1.33 9 4 4 3 6 3 1 5 4 9 6 2 5 8 5 1 3 O O O O O O Nb O O O O Nb O O O Nb O -7.239 2.00 63 A 16.37 11.37 10.24 7.57 6.89 5.80 4.74 4.60 4.44 3.52 3.17 2.64 2.53 2.39 2.22 1.97 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 P:y P:z P:z P:z P:x P:z P:x P:y D:z2 P:y D:xy P:y P:x P:y P:x P:x -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 1.33 1.33 1.33 1.33 9 3 6 7 5 4 8 6 2 8 1 3 6 5 4 3 O O O O O O O O Nb O Nb O O O O O -6.812 2.00 64 A 14.66 12.67 10.51 7.66 6.97 6.21 5.33 4.83 3.74 2.56 2.47 2.30 2.25 2.10 1.81 1.77 1.68 1.53 1.25 1.00 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 P:y P:y P:x P:z P:y P:z P:x P:x P:x D:xy D:xy P:y P:z P:z P:y P:x P:z P:y P:x P:z -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 8 7 7 9 3 6 8 3 4 1 2 4 8 3 6 5 4 9 9 5 O O O O O O O O O Nb Nb O O O O O O O O O -6.697 2.00 65 A 22.53 15.66 13.25 8.87 7.49 5.64 4.11 3.05 2.73 2.41 2.33 1.64 1.23 1.22 1 1 1 1 1 1 1 1 1 1 2 1 2 1 P:z P:z P:x P:x P:y P:z P:z P:y P:x P:y D:z2 P:x D:z2 P:z -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -2.893 -9.150 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 9 6 4 8 4 5 7 9 5 3 2 3 1 8 O O O O O O O O O O Nb O Nb O -6.565 2.00 66 A 16.90 15.82 13.34 10.55 9.54 6.89 5.96 5.71 5.56 1.10 1.08 1 1 1 1 1 1 1 1 1 2 2 P:z P:z P:x P:x P:y P:y P:x P:y P:y D:z2 D:x2-y2 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -2.893 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 9 5 4 8 5 3 9 4 9 2 2 O O O O O O O O O Nb Nb -6.499 2.00 67 A 28.06 12.17 11.93 11.62 8.80 4.26 4.24 3.84 3.14 2.18 1.44 1.18 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:x P:x P:y P:z P:y P:y P:z P:x P:y P:x -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 7 4 9 5 9 3 3 8 9 7 5 4 O O O O O O O O O O O O -6.468 2.00 68 A 24.42 15.53 10.14 7.67 6.42 4.99 4.09 3.91 3.00 2.80 2.29 2.12 1.83 1.82 1.66 1.26 1.25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 2 P:y P:y P:x P:z P:y P:x P:x P:z P:x P:y P:z P:y P:z P:z P:x P:y D:yz -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -0.671 -2.893 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.00 0.80 4 8 8 6 6 4 5 7 7 7 4 3 3 8 6 1 1 O O O O O O O O O O O O O O O Nb Nb -6.235 2.00 69 A 24.41 17.12 15.23 8.99 7.16 4.95 3.19 3.02 2.37 2.22 1.71 1.51 1.43 1.35 1.26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:x P:x P:z P:y P:z P:y P:z P:y P:z P:x P:y P:z P:z -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 8 7 5 7 7 5 9 9 3 3 8 8 6 4 6 O O O O O O O O O O O O O O O -5.830 2.00 70 A 23.38 17.57 16.25 10.89 8.37 7.53 4.64 3.84 2.86 2.10 1 1 1 1 1 1 1 1 1 1 P:z P:x P:z P:y P:x P:x P:y P:z P:y P:y -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 8 9 4 7 7 4 9 7 8 4 O O O O O O O O O O -5.816 2.00 71 A 20.76 17.89 17.85 14.75 6.49 5.40 5.23 4.44 2.10 1.59 1.17 1.03 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:y P:z P:x P:y P:x P:z P:y P:x P:x P:y -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 8 9 7 4 7 9 4 7 8 5 8 4 O O O O O O O O O O O O -0.950 0.00 72 A 13.56 12.59 11.22 9.01 8.14 7.83 3.07 2.85 2.81 2.45 2.32 2.25 2.10 1.92 1.51 1.51 1.44 1.23 1.20 1.20 1.02 2 2 2 2 2 2 1 1 1 1 1 2 3 1 3 3 1 1 2 4 4 D:z2 D:z2 D:yz D:xy D:yz D:xy P:z P:z P:x P:z P:y D:x2-y2 D:z2 P:y D:xy D:z2 P:y P:x D:x2-y2 P:z P:x -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 3.340 -9.150 3.340 3.340 -9.150 -9.150 -2.893 -0.671 -0.671 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 1.33 1.33 1.33 0.80 0.00 1.33 0.00 0.00 1.33 1.33 0.80 0.00 0.00 1 2 2 1 1 2 9 7 4 6 8 1 2 3 1 1 4 3 2 1 2 Nb Nb Nb Nb Nb Nb O O O O O Nb Nb O Nb Nb O O Nb Nb Nb -0.839 0.00 73 A 25.26 12.50 10.19 7.23 5.17 5.11 3.93 2.91 2.41 2.30 2.01 1.74 1.56 1.50 1.42 1.39 1.29 1.15 2 2 2 2 1 2 1 2 3 1 1 1 1 2 1 3 1 3 D:xy D:yz D:xy D:xz P:y D:z2 P:y D:z2 D:xy P:x P:z P:y P:z D:x2-y2 P:x D:xy P:y D:yz -2.893 -2.893 -2.893 -2.893 -9.150 -2.893 -9.150 -2.893 3.340 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 3.340 -9.150 3.340 0.80 0.80 0.80 0.80 1.33 0.80 1.33 0.80 0.00 1.33 1.33 1.33 1.33 0.80 1.33 0.00 1.33 0.00 2 1 1 1 7 2 4 1 2 9 6 8 8 2 8 1 9 1 Nb Nb Nb Nb O Nb O Nb Nb O O O O Nb O Nb O Nb -0.295 0.00 74 A 33.26 17.57 6.83 2.94 2.82 2.68 2.59 2.58 2.30 2.29 1.91 1.89 1.89 1.45 1.33 1.12 1.05 1.02 1.00 2 2 1 3 2 1 1 1 1 1 3 2 2 1 1 2 2 1 2 D:z2 D:z2 P:y D:z2 D:xz P:z P:z S P:z P:z D:z2 D:x2-y2 D:xz P:x P:y D:yz D:x2-y2 P:z D:xy -2.893 -2.893 -9.150 3.340 -2.893 -9.150 -9.150 -6.607 -9.150 -9.150 3.340 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Nb Nb Nb Nb Nb H Nb O 0.115 0.00 77 A 28.70 19.05 5.92 4.59 4.36 3.89 2.88 2.85 2.75 2.21 2.08 1.81 1.77 1.73 1.56 1.53 1.02 2 2 2 1 2 2 1 1 1 1 2 1 2 4 2 3 1 D:yz D:x2-y2 D:xy P:z D:yz D:z2 P:y P:y P:y P:z D:xz P:y D:z2 P:z S D:yz P:z -2.893 -2.893 -2.893 -9.150 -2.893 -2.893 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -2.893 -0.671 -25.716 3.340 -9.150 0.80 0.80 0.80 1.33 0.80 0.80 1.33 1.33 1.33 1.33 0.80 1.33 0.80 0.00 2.00 0.00 1.33 1 2 2 7 2 1 8 4 7 3 2 6 2 2 5 1 5 Nb Nb Nb O Nb Nb O O O O Nb O Nb Nb O Nb O 0.425 0.00 78 A 27.01 26.49 13.66 11.83 5.11 4.35 -4.14 4.02 3.65 3.52 -3.17 -2.72 2.66 2.50 -1.78 1.09 1.07 5 5 6 6 2 1 4 2 2 1 4 4 2 2 4 2 2 S S S S D:xz S P:y S S S P:y P:z D:x2-y2 D:x2-y2 P:z D:z2 D:xy -3.937 -3.937 1.436 1.436 -2.893 -6.607 -0.671 3.434 3.434 -6.607 -0.671 -0.671 -2.893 -2.893 -0.671 -2.893 -2.893 1.00 1.00 0.00 0.00 0.80 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.80 0.80 0.00 0.80 0.80 1 2 2 1 2 10 1 10 11 11 2 2 1 2 1 1 1 Nb Nb Nb Nb Nb H Nb H H H Nb Nb Nb Nb Nb Nb Nb 0.872 0.00 79 A 26.20 10.93 6.97 6.84 5.76 5.50 4.34 3.77 3.69 3.56 3.38 2.97 2.72 2.54 2.38 2.01 2.00 1.66 1.44 1.37 2 2 6 6 2 5 2 5 1 2 1 1 1 2 1 1 2 4 1 1 D:xz D:x2-y2 S S D:x2-y2 S D:yz S P:x D:z2 P:x P:y P:y D:xy P:y P:y D:xz P:x P:z P:x -2.893 -2.893 1.436 1.436 -2.893 -3.937 -2.893 -3.937 -9.150 -2.893 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -2.893 -0.671 -9.150 -9.150 0.80 0.80 0.00 0.00 0.80 1.00 0.80 1.00 1.33 0.80 1.33 1.33 1.33 0.80 1.33 1.33 0.80 0.00 1.33 1.33 2 1 2 1 2 2 1 1 9 1 7 6 8 1 4 5 1 2 3 3 Nb Nb Nb Nb Nb Nb Nb Nb O Nb O O O Nb O O Nb Nb O O 1.091 0.00 80 A 32.87 16.96 5.12 4.23 4.14 3.86 3.50 2.89 2.85 2.11 2.10 1.76 1.54 1.25 1.25 1.17 1.10 1.09 1.02 2 2 2 1 2 1 6 1 1 1 4 1 6 1 4 1 1 4 1 D:x2-y2 D:xz D:x2-y2 P:z D:z2 P:x S P:x P:z P:x P:x P:x S P:y P:z P:y P:y P:x P:z -2.893 -2.893 -2.893 -9.150 -2.893 -9.150 1.436 -9.150 -9.150 -9.150 -0.671 -9.150 1.436 -9.150 -0.671 -9.150 -9.150 -0.671 -9.150 0.80 0.80 0.80 1.33 0.80 1.33 0.00 1.33 1.33 1.33 0.00 1.33 0.00 1.33 0.00 1.33 1.33 0.00 1.33 1 2 2 8 1 7 1 9 4 4 2 8 2 6 2 8 4 1 9 Nb Nb Nb O Nb O Nb O O O Nb O Nb O Nb O O Nb O 1.388 0.00 81 A 40.73 6.03 5.31 4.70 4.52 4.30 4.18 3.60 3.40 3.37 2.92 2.71 2.68 2.62 -2.13 1.57 -1.55 1.31 -1.15 2 4 1 1 1 1 2 4 6 2 2 6 2 1 2 1 2 5 2 D:yz P:z P:y P:y P:y P:z D:x2-y2 P:y S D:z2 D:x2-y2 S D:z2 P:z P:y P:z P:y S P:z -2.893 -0.671 -9.150 -9.150 -9.150 -9.150 -2.893 -0.671 1.436 -2.893 -2.893 1.436 -2.893 -9.150 11.126 -9.150 11.126 -3.937 11.126 0.80 0.00 1.33 1.33 1.33 1.33 0.80 0.00 0.00 0.80 0.80 0.00 0.80 1.33 0.00 1.33 0.00 1.00 0.00 2 2 5 9 7 9 2 2 2 2 1 1 1 7 5 5 7 2 5 Nb Nb O O O O Nb Nb Nb Nb Nb Nb Nb O O O O Nb O 1.480 0.00 82 A 43.92 12.60 7.37 5.78 5.30 4.84 -3.08 2.86 2.76 2.64 1.47 1.42 1.24 1.20 1.15 -1.14 1.11 1.07 2 4 1 1 1 2 2 2 1 2 1 1 2 1 2 2 4 2 D:xz P:x P:x P:x P:x D:xy P:x D:yz P:z D:xz P:z P:z D:xy P:y D:yz P:z P:z D:z2 -2.893 -0.671 -9.150 -9.150 -9.150 -2.893 11.126 -2.893 -9.150 -2.893 -9.150 -9.150 -2.893 -9.150 -2.893 11.126 -0.671 -2.893 0.80 0.00 1.33 1.33 1.33 0.80 0.00 0.80 1.33 0.80 1.33 1.33 0.80 1.33 0.80 0.00 0.00 0.80 1 1 8 4 5 2 5 1 4 2 8 5 1 7 2 8 1 2 Nb Nb O O O Nb O Nb O Nb O O Nb O Nb O Nb Nb 1.619 0.00 83 A 12.90 9.58 6.58 6.03 5.99 5.89 4.77 4.54 4.24 3.50 3.15 3.03 2.90 2.83 2.61 2.56 2.30 2.23 2.14 1.86 1.84 -1.76 1.62 1.57 1.57 -1.48 1.46 -1.25 1.25 -1.07 1.05 2 2 2 1 2 2 1 1 2 2 5 6 1 1 1 4 4 1 2 2 1 2 3 1 4 2 3 2 1 2 1 D:x2-y2 D:z2 D:x2-y2 S D:yz D:xz P:z S S S S S P:z P:x P:z P:x P:x P:y D:z2 D:yz P:x P:x D:yz P:x P:z P:z D:x2-y2 P:x P:z P:z P:y -2.893 -2.893 -2.893 -6.607 -2.893 -2.893 -9.150 -6.607 3.434 3.434 -3.937 1.436 -9.150 -9.150 -9.150 -0.671 -0.671 -9.150 -2.893 -2.893 -9.150 11.126 3.340 -9.150 -0.671 11.126 3.340 11.126 -9.150 11.126 -9.150 0.80 0.80 0.80 1.00 0.80 0.80 1.33 1.00 0.00 0.00 1.00 0.00 1.33 1.33 1.33 0.00 0.00 1.33 0.80 0.80 1.33 0.00 0.00 1.33 0.00 0.00 0.00 0.00 1.33 0.00 1.33 2 1 1 11 1 2 5 10 11 10 1 2 4 7 8 1 2 5 2 2 9 5 1 5 2 5 2 3 9 4 9 Nb Nb Nb H Nb Nb O H H H Nb Nb O O O Nb Nb O Nb Nb O O Nb O Nb O Nb O O O O 1.840 0.00 84 A 50.77 38.05 -9.59 8.47 4.83 4.46 -4.00 2.06 -1.94 -1.84 -1.84 1.76 1.61 1.34 1.25 -1.21 1.17 1 2 4 5 6 2 2 2 2 3 3 1 3 1 3 3 1 S S P:x S S D:x2-y2 P:x D:z2 P:y D:x2-y2 D:xy P:x D:xy P:y S S S -6.607 3.434 -0.671 -3.937 1.436 -2.893 11.126 -2.893 11.126 3.340 3.340 -9.150 3.340 -9.150 44.056 22.754 -6.607 1.00 0.00 0.00 1.00 0.00 0.80 0.00 0.80 0.00 0.00 0.00 1.33 0.00 1.33 0.00 0.00 1.00 10 10 2 2 2 2 3 1 3 2 2 3 1 3 10 3 11 H H Nb Nb Nb Nb O Nb O Nb Nb O Nb O H O H 1.949 0.00 85 A 48.30 34.07 8.21 6.27 5.45 -5.45 3.31 -2.98 -2.79 -2.64 2.30 2.19 -2.01 -1.90 -1.77 -1.75 1.66 1.39 1.30 1.22 1.22 -1.11 1.01 1 2 5 6 2 4 2 2 3 2 2 2 3 4 5 3 1 3 1 1 6 3 1 S S S S D:x2-y2 P:y D:yz P:y D:xy P:x D:xz D:z2 D:z2 P:x S D:x2-y2 P:x S P:y P:y S S P:y -6.607 3.434 -3.937 1.436 -2.893 -0.671 -2.893 11.126 3.340 11.126 -2.893 -2.893 3.340 -0.671 -3.937 3.340 -9.150 44.056 -9.150 -9.150 1.436 22.754 -9.150 1.00 0.00 1.00 0.00 0.80 0.00 0.80 0.00 0.00 0.00 0.80 0.80 0.00 0.00 1.00 0.00 1.33 0.00 1.33 1.33 0.00 0.00 1.33 11 11 1 1 2 1 1 6 1 6 2 1 1 1 2 1 6 11 6 4 2 6 5 H H Nb Nb Nb Nb Nb O Nb O Nb Nb Nb Nb Nb Nb O H O O Nb O O 2.819 0.00 86 A 23.95 19.42 18.18 16.36 10.02 8.05 -5.13 2.25 1.86 1.80 1.55 1.32 1.18 1.15 -1.13 -1.07 -1.05 -1.05 1.03 1.02 5 5 6 6 4 4 3 4 7 7 4 2 2 2 3 3 2 2 1 3 S S S S P:z P:y S P:x S S P:y D:x2-y2 S D:yz D:yz D:yz P:z P:z P:z D:xy -3.937 -3.937 1.436 1.436 -0.671 -0.671 22.754 -0.671 10.233 10.233 -0.671 -2.893 -25.716 -2.893 3.340 3.340 11.126 11.126 -9.150 3.340 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 2.00 0.80 0.00 0.00 0.00 0.00 1.33 0.00 2 1 1 2 1 2 5 2 2 1 1 1 5 2 2 1 8 4 4 1 Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb O Nb Nb Nb O O O Nb 3.530 0.00 87 A 22.34 20.50 17.25 13.16 9.01 6.25 4.99 4.40 3.23 -3.10 3.06 2.96 2.84 -2.68 -2.46 -2.10 -1.87 -1.39 -1.20 1.10 1.08 3 3 6 6 3 3 3 4 3 1 3 5 4 3 2 1 3 2 3 2 1 D:yz D:x2-y2 S S D:yz D:xz D:xy P:y D:xy S D:z2 S P:x S P:y S S P:z S D:yz P:y 3.340 3.340 1.436 1.436 3.340 3.340 3.340 -0.671 3.340 -6.607 3.340 -3.937 -0.671 22.754 11.126 -6.607 22.754 11.126 22.754 -2.893 -9.150 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.80 1.33 1 2 1 2 2 2 2 1 1 10 2 1 1 8 6 11 7 7 6 1 5 Nb Nb Nb Nb Nb Nb Nb Nb Nb H Nb Nb Nb O O H O O O Nb O 3.593 0.00 88 A 23.29 19.52 13.61 9.46 7.72 6.89 6.23 5.86 4.36 3.51 -2.55 -2.43 2.21 2.01 -1.48 1.43 -1.41 1.32 -1.31 1.08 -1.07 -1.02 4 3 3 3 4 3 4 3 4 4 3 2 2 2 2 2 2 2 3 3 2 3 P:z D:xy D:z2 D:yz P:x D:xy P:y D:x2-y2 P:z P:y S P:y D:yz D:xz P:z P:z P:y D:xy S D:yz P:x S -0.671 3.340 3.340 3.340 -0.671 3.340 -0.671 3.340 -0.671 -0.671 22.754 11.126 -2.893 -2.893 11.126 11.126 11.126 -2.893 22.754 3.340 11.126 22.754 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.80 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.00 2 2 1 1 1 1 1 1 1 2 9 8 2 1 5 9 3 2 4 2 5 7 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O O Nb Nb O O O Nb O Nb O O 3.618 0.00 89 A 20.06 16.77 13.65 10.25 10.20 6.91 4.78 3.93 3.32 3.08 2.85 2.12 2.08 -1.97 -1.96 1.79 -1.75 1.74 -1.66 1.61 1.39 -1.35 1.27 1.08 -1.04 1.02 3 3 3 3 3 3 3 4 6 3 6 4 3 3 2 2 2 2 2 4 2 2 5 5 2 3 D:xz D:xz D:z2 D:x2-y2 D:yz D:x2-y2 D:xy P:z S D:xy S P:x D:z2 S P:x D:z2 P:x D:xz P:z P:z D:xy P:z S S P:z D:yz 3.340 3.340 3.340 3.340 3.340 3.340 3.340 -0.671 1.436 3.340 1.436 -0.671 3.340 22.754 11.126 -2.893 11.126 -2.893 11.126 -0.671 -2.893 11.126 -3.937 -3.937 11.126 3.340 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.80 0.00 0.00 0.80 0.00 1.00 1.00 0.00 0.00 2 1 1 1 2 2 2 2 2 1 1 1 2 4 9 1 4 1 8 1 2 5 2 1 7 1 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O O Nb O Nb O Nb Nb O Nb Nb O Nb 3.756 0.00 90 A 17.33 13.80 11.39 10.09 8.71 7.04 5.97 5.93 5.52 5.52 -3.22 -3.12 3.05 3.00 -2.92 2.47 2.25 -2.25 1.78 1.66 1.50 1.49 -1.28 1.22 3 4 3 4 3 3 3 3 5 4 3 2 6 3 2 3 2 2 5 1 2 4 3 1 D:z2 P:z D:x2-y2 P:y D:z2 D:yz D:x2-y2 D:xz S P:x S P:x S D:yz P:x D:xz D:z2 P:x S P:x D:xz P:z S P:x 3.340 -0.671 3.340 -0.671 3.340 3.340 3.340 3.340 -3.937 -0.671 22.754 11.126 1.436 3.340 11.126 3.340 -2.893 11.126 -3.937 -9.150 -2.893 -0.671 22.754 -9.150 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 1.00 1.33 0.80 0.00 0.00 1.33 2 1 1 2 1 1 2 2 2 1 4 7 2 2 3 1 2 8 1 7 1 2 9 8 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O O Nb Nb O Nb Nb O Nb O Nb Nb O O 3.808 0.00 91 A 15.20 15.11 14.15 12.78 10.34 9.91 5.73 5.38 -4.43 3.86 -3.43 3.34 3.00 2.72 2.04 -2.00 -1.95 -1.72 1.65 1.63 1.47 1.42 1.11 3 3 3 4 3 4 4 3 3 3 2 6 2 5 2 3 2 2 3 2 4 2 2 D:x2-y2 D:xy D:z2 P:y D:z2 P:x P:z D:xy S D:x2-y2 P:x S D:yz S D:z2 S P:z P:y D:xz D:xz P:y D:xy S 3.340 3.340 3.340 -0.671 3.340 -0.671 -0.671 3.340 22.754 3.340 11.126 1.436 -2.893 -3.937 -2.893 22.754 11.126 11.126 3.340 -2.893 -0.671 -2.893 -25.716 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 1.00 0.80 0.00 0.00 0.00 0.00 0.80 0.00 0.80 2.00 1 2 1 2 2 1 2 1 9 2 6 2 2 2 1 4 3 7 2 1 1 2 9 Nb Nb Nb Nb Nb Nb Nb Nb O Nb O Nb Nb Nb Nb O O O Nb Nb Nb Nb O 3.847 0.00 92 A 19.00 16.83 14.93 11.27 8.66 6.81 5.26 3.50 3.17 3.05 -2.75 2.49 2.36 -2.23 -1.99 1.90 1.68 -1.63 -1.48 1.47 1.42 1.14 1.09 3 3 3 3 4 3 4 3 3 4 3 4 5 2 3 3 2 2 2 6 1 2 5 D:yz D:xz D:xz D:yz P:z D:z2 P:x D:xy D:x2-y2 P:y S P:x S P:y S D:x2-y2 D:x2-y2 P:z P:z S P:z D:xz S 3.340 3.340 3.340 3.340 -0.671 3.340 -0.671 3.340 3.340 -0.671 22.754 -0.671 -3.937 11.126 22.754 3.340 -2.893 11.126 11.126 1.436 -9.150 -2.893 -3.937 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 1.33 0.80 1.00 2 2 1 1 1 1 2 2 1 2 8 1 1 3 7 2 1 6 9 1 9 2 2 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb O O Nb Nb O O Nb O Nb Nb 4.145 0.00 93 A 21.90 13.99 13.22 12.69 8.93 7.10 4.58 4.04 3.89 -3.53 -3.50 3.21 -2.97 2.92 2.81 2.79 -2.75 -2.42 2.33 2.06 1.99 -1.86 1.67 -1.65 1.57 1.39 -1.32 -1.20 -1.17 1.14 1.14 1.05 3 3 3 5 3 5 4 4 3 2 2 2 2 3 3 2 2 2 6 3 1 2 1 2 4 4 2 2 2 6 3 4 D:xy D:z2 D:xy S D:xz S P:y P:x D:z2 P:y P:x D:xy P:x D:xz D:x2-y2 D:z2 P:x P:y S D:yz S P:y S P:y P:x P:z P:z P:y S S D:yz P:z 3.340 3.340 3.340 -3.937 3.340 -3.937 -0.671 -0.671 3.340 11.126 11.126 -2.893 11.126 3.340 3.340 -2.893 11.126 11.126 1.436 3.340 -6.607 11.126 -6.607 11.126 -0.671 -0.671 11.126 11.126 3.434 1.436 3.340 -0.671 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1 2 2 1 1 2 1 2 1 5 5 1 6 2 2 2 3 8 1 2 10 6 11 3 1 1 7 9 11 2 1 2 Nb Nb Nb Nb Nb Nb Nb Nb Nb O O Nb O Nb Nb Nb O O Nb Nb H O H O Nb Nb O O H Nb Nb Nb 4.366 0.00 94 A 26.86 26.12 18.20 11.62 7.74 7.15 6.58 5.77 5.14 -4.65 -4.15 -2.76 -2.63 -2.11 -2.06 1.90 1.66 -1.53 1.48 1.40 -1.33 -1.24 -1.18 3 3 3 3 5 5 3 6 6 4 4 4 4 2 2 3 4 2 1 1 2 2 2 D:yz D:x2-y2 D:yz D:x2-y2 S S D:z2 S S P:z P:y P:y P:z P:y P:z D:xy P:x P:x S P:x P:z P:x P:z 3.340 3.340 3.340 3.340 -3.937 -3.937 3.340 1.436 1.436 -0.671 -0.671 -0.671 -0.671 11.126 11.126 3.340 -0.671 11.126 -6.607 -9.150 11.126 11.126 11.126 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.33 0.00 0.00 0.00 2 2 1 1 2 1 2 1 2 1 2 1 2 3 9 2 1 7 11 7 6 5 5 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O O Nb Nb O H O O O O Jun24-2023 04:40:13 Nodes: 1 Procs: 1 Jun24-2023 04:40:13 Nodes: 1 Procs: 1 0 Jun24-2023 04:40:13 Nodes: 1 Procs: 1 Jun24-2023 04:40:14 Nodes: 1 Procs: 1 Niobium (TZP, all electron) 0 Jun24-2023 04:40:15 Nodes: 1 Procs: 1 Jun24-2023 04:40:15 Nodes: 1 Procs: 1 Oxygen (TZP) 0 Jun24-2023 04:40:16 Nodes: 1 Procs: 28 *** (NO TITLE) *** -2