NOSYM -4 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Jun23-2023 18:32:46 Niobium (TZP, 3d frozen) SINGLE POINT DFT Becke88 Perdew86 TZP TZP 297.80856 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9/rA:9nNbNbO1O1OO1O1O1O1/rB:;s2;s1;s1s2;s1;s2;s1;s2;/rC:-.3109,5.9977,2.5258;-.8726,3.3682,5.0872;.4229,2.0894,4.7486;-.1299,4.7386,1.1845;-.3198,5.1224,4.3163;-1.8915,6.9298,2.2744;-1.0586,3.5778,6.9187;1.1157,7.1784,2.4487;-2.4836,2.8121,4.369;/R:/0/N:1,2,4,6,8,3,7,9,5/E:(1,2)(3,4,5,6,7,8)/CRV:1.4,2.4,3.1,4.1,5.1,6.1,7.1,8.1 VWN 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 18:32:44 1 1 Niobium TZP 3d t21.O ADF 2019 Jun23-2023 18:32:45 1 1 Oxygen TZP 1s 9.19 2.83 12.62 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 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 -5.709 -5.531 -5.500 -5.437 -5.013 -4.984 -4.975 -4.945 -4.730 -4.714 -0.422 0.078 0.152 0.292 0.401 0.841 1.254 1.654 1.670 1.846 A A A A A A A A A A A A A A A A A A A A 0.00000000011963 0.00003990373678 0.00002654613141 1 2 3 4 5 6 7 8 9 Nb Nb O O O O O O O 1.7215 1.7217 -1.0572 -1.0518 -1.1122 -1.0576 -1.0545 -1.0555 -1.0544 2.0222 2.0228 1.9374 1.9386 1.9273 1.9372 1.9380 1.9378 1.9383 6.2984 6.2982 5.1008 5.0940 5.1654 5.1014 5.0975 5.0988 5.0971 2.9579 2.9573 0.0190 0.0192 0.0195 0.0190 0.0190 0.0189 0.0191 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 Nb O O O O O O O 2.826512 2.826671 -1.369479 -1.364499 -1.441047 -1.370704 -1.369531 -1.370826 -1.367097 2.185648 2.185747 -1.200175 -1.190361 -1.166567 -1.203457 -1.207779 -1.208393 -1.194660 1.397182 0.727845 -0.829867 -0.988372 -0.632305 -0.998923 -0.841783 -1.012818 -0.820958 12.52352714 -88.12821690 -70.97418004 113.84531426 271.59400033 54.20238092 62.40221725 -216.41799915 -313.94338498 -55.17600118 -38.0689 82.6931 -24.8799 -79.2062 -29.6254 -89.0873 -20.991 2.00 9 A 90.54 0.76 1 1 S D:z2 -24.141 -3.169 2.00 0.80 5 1 O Nb -19.909 2.00 10 A 17.75 16.35 15.95 15.92 14.86 14.56 1 1 1 1 1 1 S S S S S S -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 2.00 2.00 2.00 2.00 2.00 2.00 7 9 3 8 6 4 O O O O O O -19.875 2.00 11 A 17.20 15.92 15.56 15.51 14.08 13.58 2.83 1 1 1 1 1 1 1 S S S S S S S -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 -24.141 2.00 2.00 2.00 2.00 2.00 2.00 2.00 8 7 4 6 9 3 5 O O O O O O O -19.598 2.00 12 A 53.66 18.21 12.22 4.79 3.97 2.02 1.87 1 1 1 1 1 1 1 S S S S D:z2 S P:z -24.141 -24.141 -24.141 -24.141 -3.169 -24.141 -34.742 2.00 2.00 2.00 2.00 0.80 2.00 2.00 7 9 3 8 2 4 2 O O O O Nb O Nb -19.596 2.00 13 A 54.47 16.00 13.68 4.95 3.76 1.49 1.46 1.20 1 1 1 1 1 1 1 1 S S S S D:xy S P:x S -24.141 -24.141 -24.141 -24.141 -3.169 -24.141 -34.742 -24.141 2.00 2.00 2.00 2.00 0.80 2.00 2.00 2.00 8 4 6 7 1 9 1 3 O O O O Nb O Nb O -19.588 2.00 14 A 45.88 42.94 1.72 1.62 1.25 1.24 1.19 1.05 1 1 1 1 1 1 1 1 S S D:yz S S P:y D:x2-y2 D:z2 -24.141 -24.141 -3.169 -24.141 -24.141 -34.742 -3.169 -3.169 2.00 2.00 0.80 2.00 2.00 2.00 0.80 0.80 6 4 1 9 3 1 1 1 O O Nb O O Nb Nb Nb -19.585 2.00 15 A 48.17 40.59 3.18 2.27 1.54 1.26 1.12 1.07 1 1 1 1 1 1 1 2 S S D:xy P:x S S D:xz P:x -24.141 -24.141 -3.169 -34.742 -24.141 -24.141 -3.169 -0.867 2.00 2.00 0.80 2.00 2.00 2.00 0.80 0.00 3 9 2 2 6 4 2 2 O O Nb Nb O O Nb Nb -8.255 2.00 16 A 34.09 32.33 8.26 4.55 2.85 2.75 2.04 1.57 1.51 1.06 1 1 1 1 1 1 1 1 1 1 P:y P:z D:z2 D:x2-y2 D:xy D:yz D:z2 P:x D:yz P:y -9.204 -9.204 -3.169 -3.169 -3.169 -3.169 -3.169 -9.204 -3.169 -9.204 1.33 1.33 0.80 0.80 0.80 0.80 0.80 1.33 0.80 1.33 5 5 1 2 2 1 2 5 2 4 O O Nb Nb Nb Nb Nb O Nb O -7.470 2.00 17 A 24.05 17.73 7.39 7.16 7.02 5.32 4.17 4.16 3.24 2.89 2.06 2.00 1.79 1.50 1.25 1.22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y D:yz P:x D:yz P:y P:y D:z2 P:z P:x D:z2 P:x P:z D:x2-y2 D:xz P:z -9.204 -9.204 -3.169 -9.204 -3.169 -9.204 -9.204 -3.169 -9.204 -9.204 -3.169 -9.204 -9.204 -3.169 -3.169 -9.204 1.33 1.33 0.80 1.33 0.80 1.33 1.33 0.80 1.33 1.33 0.80 1.33 1.33 0.80 0.80 1.33 5 5 2 5 1 7 4 2 8 8 1 9 7 1 1 9 O O Nb O Nb O O Nb O O Nb O O Nb Nb O -7.394 2.00 18 A 37.73 7.61 7.26 6.24 6.12 6.00 3.91 3.19 2.17 2.13 1.91 1.76 1.48 1.46 1.43 1.22 1.20 1.05 1.05 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 P:x D:xz D:xy P:y P:x P:x D:x2-y2 D:xy P:z P:y P:z P:z P:z P:x D:xz P:x P:x D:z2 P:x D:yz -9.204 -3.169 -3.169 -9.204 -9.204 -9.204 -3.169 -3.169 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -3.169 -0.867 -0.867 -3.169 -9.204 -3.169 1.33 0.80 0.80 1.33 1.33 1.33 0.80 0.80 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.00 0.00 0.80 1.33 0.80 5 1 2 5 3 6 2 1 6 4 3 9 5 9 2 2 1 1 8 1 O Nb Nb O O O Nb Nb O O O O O O Nb Nb Nb Nb O Nb -6.938 2.00 19 A 9.69 8.70 8.43 8.21 7.89 6.94 6.66 5.54 4.28 3.68 3.15 2.95 2.81 2.75 2.61 2.11 1.88 1.56 1.33 1.05 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 P:x P:x P:y P:x P:x P:x D:xy D:xz D:z2 P:z P:z D:x2-y2 P:x D:xy P:z P:y D:xz P:z P:z P:x -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -3.169 -3.169 -3.169 -9.204 -9.204 -3.169 -9.204 -3.169 -9.204 -9.204 -3.169 -9.204 -9.204 -0.867 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 0.80 1.33 1.33 0.80 1.33 0.80 1.33 1.33 0.80 1.33 1.33 0.00 4 7 3 8 9 6 1 2 2 9 7 1 3 2 8 6 1 6 4 1 O O O O O O Nb Nb Nb O O Nb O Nb O O Nb O O Nb -6.929 2.00 20 A 10.65 9.26 8.78 7.94 7.71 7.53 5.95 5.85 4.29 3.19 2.94 2.69 2.50 2.31 2.23 2.17 1.86 1.46 1.35 1.32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z P:z P:z P:y D:x2-y2 D:xz P:y P:x D:xy D:x2-y2 P:x P:x D:yz D:z2 P:z P:y D:yz P:z P:x -9.204 -9.204 -9.204 -9.204 -9.204 -3.169 -3.169 -9.204 -9.204 -3.169 -3.169 -9.204 -9.204 -3.169 -3.169 -9.204 -9.204 -3.169 -9.204 -9.204 1.33 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 0.80 1.33 1.33 8 4 7 3 6 1 2 9 9 1 2 3 7 2 2 9 4 1 6 6 O O O O O Nb Nb O O Nb Nb O O Nb Nb O O Nb O O -6.900 2.00 21 A 11.80 11.02 9.36 8.37 7.68 7.36 4.99 4.80 3.49 3.30 3.17 2.88 2.31 2.14 1.83 1.80 1.70 1.48 1.11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y D:x2-y2 P:z P:z P:z D:yz P:y P:x P:z D:x2-y2 D:xz P:y P:y D:z2 P:x D:xy D:xz P:z -9.204 -9.204 -3.169 -9.204 -9.204 -9.204 -3.169 -9.204 -9.204 -9.204 -3.169 -3.169 -9.204 -9.204 -3.169 -9.204 -3.169 -3.169 -9.204 1.33 1.33 0.80 1.33 1.33 1.33 0.80 1.33 1.33 1.33 0.80 0.80 1.33 1.33 0.80 1.33 0.80 0.80 1.33 8 6 1 7 3 4 2 9 3 9 2 2 7 4 2 9 1 1 6 O O Nb O O O Nb O O O Nb Nb O O Nb O Nb Nb O -6.884 2.00 22 A 12.00 9.93 8.49 7.99 7.17 6.44 5.95 5.23 5.01 4.34 4.09 4.05 2.72 2.56 1.47 1.42 1.38 1.34 1.27 1.14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:y P:x D:xz P:x D:xy D:xz P:x P:z P:z P:z D:z2 D:x2-y2 P:z D:x2-y2 P:y P:x P:x D:xy -9.204 -9.204 -9.204 -9.204 -3.169 -9.204 -3.169 -3.169 -9.204 -9.204 -9.204 -9.204 -3.169 -3.169 -9.204 -3.169 -9.204 -9.204 -9.204 -3.169 1.33 1.33 1.33 1.33 0.80 1.33 0.80 0.80 1.33 1.33 1.33 1.33 0.80 0.80 1.33 0.80 1.33 1.33 1.33 0.80 4 7 3 8 2 9 1 1 6 6 9 8 2 1 7 2 6 3 5 2 O O O O Nb O Nb Nb O O O O Nb Nb O Nb O O O Nb -6.514 2.00 23 A 13.61 13.47 11.78 9.06 7.47 5.93 4.28 3.96 3.79 2.93 2.45 2.45 2.41 2.19 1.75 1.48 1.45 1.12 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 P:z P:y P:y P:z P:z D:z2 P:y P:x D:x2-y2 P:x P:x P:z P:y D:xy D:yz P:y P:z D:z2 P:y -9.204 -9.204 -9.204 -9.204 -9.204 -3.169 -9.204 -9.204 -3.169 -9.204 -9.204 -9.204 -9.204 -3.169 -3.169 -0.867 -0.867 -3.169 -9.204 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 1.33 1.33 1.33 1.33 0.80 0.80 0.00 0.00 0.80 1.33 4 3 9 7 6 1 8 8 2 6 9 8 6 2 1 2 1 2 7 O O O O O Nb O O Nb O O O O Nb Nb Nb Nb Nb O -6.407 2.00 24 A 15.30 11.86 10.74 8.49 8.24 7.25 5.85 4.70 4.12 2.65 2.62 2.56 1.85 1.75 1.32 1.13 1.11 1.08 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:z D:yz P:y P:y D:yz P:z P:y P:y P:x D:x2-y2 P:z P:x D:xz P:z P:x P:z D:z2 -9.204 -9.204 -9.204 -3.169 -9.204 -9.204 -3.169 -9.204 -9.204 -9.204 -9.204 -3.169 -9.204 -9.204 -3.169 -9.204 -9.204 -9.204 -3.169 1.33 1.33 1.33 0.80 1.33 1.33 0.80 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 1.33 1.33 1.33 0.80 7 9 8 2 4 6 1 4 3 8 3 1 3 8 1 6 4 9 2 O O O Nb O O Nb O O O O Nb O O Nb O O O Nb -6.334 2.00 25 A 13.21 13.04 9.10 8.20 6.99 6.88 5.20 4.57 4.40 4.14 4.10 3.82 3.62 2.17 1.48 1.14 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:z D:xz P:z P:z P:y D:xy P:x P:z P:y D:xz D:x2-y2 P:x P:z D:xy D:x2-y2 -9.204 -9.204 -9.204 -3.169 -9.204 -9.204 -9.204 -3.169 -9.204 -9.204 -9.204 -3.169 -3.169 -9.204 -9.204 -3.169 -3.169 1.33 1.33 1.33 0.80 1.33 1.33 1.33 0.80 1.33 1.33 1.33 0.80 0.80 1.33 1.33 0.80 0.80 6 3 9 1 6 3 4 2 7 8 8 2 2 4 7 1 1 O O O Nb O O O Nb O O O Nb Nb O O Nb Nb -6.140 2.00 26 A 20.73 16.82 7.94 7.39 6.32 6.24 4.34 3.52 3.36 3.19 3.06 2.69 2.16 1.63 1.02 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:y P:y P:z P:x P:y P:y P:z D:z2 P:z P:y P:y D:z2 D:x2-y2 D:xy -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -3.169 -9.204 -9.204 -9.204 -3.169 -3.169 -3.169 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 0.80 0.80 0.80 7 8 9 3 4 6 8 5 5 1 6 7 4 2 2 2 O O O O O O O O O Nb O O O Nb Nb Nb -5.709 2.00 27 A 23.70 17.94 12.06 8.54 6.19 4.82 4.62 2.39 2.29 2.08 1.87 1.84 1.80 1.25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:x P:z P:y P:z P:y P:x P:z P:x P:y P:x P:z D:z2 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -3.169 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 4 9 3 5 5 9 6 5 6 6 9 4 4 1 O O O O O O O O O O O O O Nb -5.531 2.00 28 A 25.69 11.08 8.60 7.73 6.38 6.14 4.27 3.96 3.35 2.97 2.31 2.29 1.82 1.50 1.17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:x P:z P:y P:x P:x P:y P:y P:z P:y P:z P:y P:z P:x -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 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 5 6 3 9 8 7 4 5 4 3 3 8 6 7 9 O O O O O O O O O O O O O O O -5.500 2.00 29 A 17.73 12.27 11.62 10.49 7.96 6.03 5.11 4.25 4.13 2.25 2.12 1.55 1.54 1.49 1.23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:y P:x P:z P:z P:z P:y P:z P:y P:x P:z P:x P:z P:y -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 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 7 6 3 5 8 5 9 4 3 4 5 6 6 O O O O O O O O O O O O O O O -5.437 2.00 30 A 17.22 12.93 10.35 8.67 7.34 7.27 6.47 6.15 3.77 2.84 2.39 1.97 1.82 1.24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:y P:z P:z P:x P:z P:x P:y P:x P:y P:z P:z P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 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 4 3 7 8 6 9 9 6 9 8 5 3 5 7 O O O O O O O O O O O O O O -5.013 2.00 31 A 17.60 13.24 12.49 12.38 10.13 8.26 5.45 4.82 3.09 2.42 1.71 1.32 1.32 1.19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:z P:y P:x P:y P:x P:y P:z P:z P:z P:x P:z P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 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 3 9 6 8 4 6 7 7 4 8 7 8 9 3 O O O O O O O O O O O O O O -4.984 2.00 32 A 17.36 16.83 9.30 7.64 6.69 6.39 5.51 4.61 4.11 3.72 3.03 2.44 2.39 2.23 1.74 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:z P:x P:z P:z P:y P:x P:z P:z P:z P:x P:y P:y P:y -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 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 4 7 9 3 9 9 6 5 7 3 5 6 4 O O O O O O O O O O O O O O O -4.975 2.00 33 A 17.30 14.23 10.93 8.88 8.37 5.93 4.83 4.50 4.03 3.25 3.12 2.83 2.58 2.16 1.24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:z P:y P:z P:y P:z P:x P:y P:x P:x P:x P:y P:x P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 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 4 8 3 6 9 7 7 9 4 4 6 8 9 7 6 O O O O O O O O O O O O O O O -4.945 2.00 34 A 18.65 16.61 14.28 8.56 6.83 5.33 5.13 4.14 3.52 3.40 3.10 2.29 1.93 1.40 1.18 1.16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:y P:x P:y P:z P:x P:x P:x P:y P:y P:x P:z P:y P:y P:z -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 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 1.33 6 3 9 5 8 4 7 4 3 7 6 8 3 5 4 8 O O O O O O O O O O O O O O O O -4.730 2.00 35 A 15.98 15.25 13.10 10.91 8.63 8.60 5.48 4.38 4.11 3.91 2.85 2.73 1.95 1.17 1.15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:z P:y P:y P:z P:x P:y P:x P:x P:z P:x P:z P:y P:y -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 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 7 4 3 6 8 9 8 9 3 9 6 6 8 3 7 O O O O O O O O O O O O O O O -4.714 2.00 36 A 18.39 14.73 11.28 10.87 8.73 8.73 5.81 3.98 3.86 3.34 3.24 3.02 2.48 1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:z P:y P:y P:z P:x P:x P:y P:x P:z P:x P:z P:y -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 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 4 7 3 6 8 9 8 9 9 3 6 6 8 3 O O O O O O O O O O O O O O -0.422 0.00 37 A 28.21 27.69 23.10 22.81 -1.14 2 2 3 3 2 S S S S S -4.182 -4.182 0.753 0.753 24.443 1.00 1.00 0.00 0.00 0.00 1 2 1 2 5 Nb Nb Nb Nb O 0.078 0.00 38 A 25.11 11.03 10.56 8.88 4.41 4.25 3.57 3.40 3.01 2.64 2.37 2.16 2.06 1.54 1.44 1.41 1.35 1.32 1.28 1.05 1.02 1 1 1 1 1 2 2 1 1 1 1 1 1 2 2 1 1 2 1 1 2 D:xz D:x2-y2 D:xz D:xy P:z D:xz D:xz P:x P:z D:x2-y2 P:z P:x P:z D:x2-y2 P:x P:y P:x P:x D:z2 P:x D:x2-y2 -3.169 -3.169 -3.169 -3.169 -9.204 2.764 2.764 -9.204 -9.204 -3.169 -9.204 -9.204 -9.204 2.764 -0.867 -9.204 -9.204 -0.867 -3.169 -9.204 2.764 0.80 0.80 0.80 0.80 1.33 0.00 0.00 1.33 1.33 0.80 1.33 1.33 1.33 0.00 0.00 1.33 1.33 0.00 0.80 1.33 0.00 1 2 2 2 6 2 1 3 9 1 8 6 3 1 1 4 7 2 1 4 2 Nb Nb Nb Nb O Nb Nb O O Nb O O O Nb Nb O O Nb Nb O Nb 0.152 0.00 39 A 20.76 9.39 7.42 7.09 6.56 5.73 4.53 4.22 3.51 3.35 3.30 3.10 2.98 2.39 2.07 1.37 1.28 1.20 1.15 1 1 1 2 2 1 1 3 3 1 2 1 2 1 1 1 1 1 1 D:yz D:yz D:x2-y2 S S P:y D:xz S S P:z D:yz D:z2 D:x2-y2 P:y D:z2 D:xy P:x P:y P:x -3.169 -3.169 -3.169 -4.182 -4.182 -9.204 -3.169 0.753 0.753 -9.204 2.764 -3.169 2.764 -9.204 -3.169 -3.169 -9.204 -9.204 -9.204 0.80 0.80 0.80 1.00 1.00 1.33 0.80 0.00 0.00 1.33 0.00 0.80 0.00 1.33 0.80 0.80 1.33 1.33 1.33 2 1 1 2 1 7 1 2 1 8 2 1 1 4 2 2 8 9 9 Nb Nb Nb Nb Nb O Nb Nb Nb O Nb Nb Nb O Nb Nb O O O 0.292 0.00 40 A 30.11 30.03 15.13 14.63 4.41 2.08 -1.93 -1.83 -1.82 1.76 -1.67 1.64 1.57 1.23 1.08 2 2 3 3 1 1 2 2 2 1 2 1 1 1 1 S S S S D:yz D:x2-y2 P:y P:y P:z P:y P:z D:yz D:z2 D:xz P:z -4.182 -4.182 0.753 0.753 -3.169 -3.169 -0.867 -0.867 -0.867 -9.204 -0.867 -3.169 -3.169 -3.169 -9.204 1.00 1.00 0.00 0.00 0.80 0.80 0.00 0.00 0.00 1.33 0.00 0.80 0.80 0.80 1.33 1 2 1 2 2 1 2 1 1 7 2 1 1 1 8 Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb O 0.401 0.00 41 A 21.65 11.21 7.91 7.82 6.07 5.62 4.16 3.64 3.48 3.20 1.89 1.84 1.76 1.63 1.56 1.43 1.36 1.17 1.17 1.13 1.11 1.09 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 2 1 2 1 1 D:z2 D:x2-y2 D:xy D:z2 D:x2-y2 P:y P:y P:z D:yz D:xz P:z P:y P:x P:y P:z P:z D:x2-y2 D:x2-y2 P:y D:z2 P:z P:y -3.169 -3.169 -3.169 -3.169 -3.169 -9.204 -9.204 -9.204 -3.169 -3.169 -0.867 -0.867 -9.204 -9.204 -9.204 -9.204 2.764 2.764 -9.204 2.764 -9.204 -9.204 0.80 0.80 0.80 0.80 0.80 1.33 1.33 1.33 0.80 0.80 0.00 0.00 1.33 1.33 1.33 1.33 0.00 0.00 1.33 0.00 1.33 1.33 1 2 2 2 1 9 4 4 2 1 2 1 8 3 6 5 2 1 7 1 9 5 Nb Nb Nb Nb Nb O O O Nb Nb Nb Nb O O O O Nb Nb O Nb O O 0.841 0.00 42 A 21.98 20.50 8.20 6.25 6.23 3.67 3.17 3.02 2.93 2.57 2.56 2.22 2.09 1.80 1.49 1.23 1.16 1.13 1.06 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 D:xz D:xz D:x2-y2 P:x D:x2-y2 P:x D:xz D:xy P:z D:xz P:z P:z P:z P:x D:x2-y2 P:y D:x2-y2 P:y P:y -3.169 -3.169 -3.169 -9.204 -3.169 -9.204 2.764 -3.169 -9.204 2.764 -9.204 -9.204 -9.204 -9.204 2.764 -9.204 2.764 -9.204 -9.204 0.80 0.80 0.80 1.33 0.80 1.33 0.00 0.80 1.33 0.00 1.33 1.33 1.33 1.33 0.00 1.33 0.00 1.33 1.33 2 1 1 5 2 7 1 2 9 2 6 3 8 4 2 3 1 8 5 Nb Nb Nb O Nb O Nb Nb O Nb O O O O Nb O Nb O O 1.254 0.00 43 A 25.18 13.63 9.97 6.46 4.32 3.99 3.34 2.71 2.62 2.35 2.31 2.10 1.83 1.71 1.60 1.51 1.44 1.39 1.38 1.11 1.07 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 3 1 3 1 2 D:yz D:x2-y2 D:yz D:z2 P:y P:y P:y D:xy D:x2-y2 P:z P:z P:z D:xz P:y P:y S S P:y S P:z D:yz -3.169 -3.169 -3.169 -3.169 -9.204 -9.204 -9.204 -3.169 -3.169 -9.204 -9.204 -9.204 -3.169 -9.204 -0.867 -24.141 0.753 -9.204 0.753 -9.204 2.764 0.80 0.80 0.80 0.80 1.33 1.33 1.33 0.80 0.80 1.33 1.33 1.33 0.80 1.33 0.00 2.00 0.00 1.33 0.00 1.33 0.00 2 1 1 1 7 6 8 2 2 8 3 5 1 5 1 5 1 3 2 7 2 Nb Nb Nb Nb O O O Nb Nb O O O Nb O Nb O Nb O Nb O Nb 1.654 0.00 44 A 20.17 17.44 11.15 5.27 5.09 4.91 4.11 4.05 3.66 2.88 2.78 2.44 2.25 2.25 1.80 1.78 1.69 1.47 1.32 1.32 1.18 -1.11 1.03 1 1 1 1 1 1 1 2 1 2 2 2 1 1 1 1 1 1 1 1 2 2 1 D:x2-y2 D:yz D:z2 P:y D:xy P:y D:x2-y2 P:z P:z D:yz D:yz P:y P:z P:z P:z P:z D:xz P:z D:z2 P:y D:z2 P:y P:z -3.169 -3.169 -3.169 -9.204 -3.169 -9.204 -3.169 -0.867 -9.204 2.764 2.764 -0.867 -9.204 -9.204 -9.204 -9.204 -3.169 -9.204 -3.169 -9.204 2.764 9.644 -9.204 0.80 0.80 0.80 1.33 0.80 1.33 0.80 0.00 1.33 0.00 0.00 0.00 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 0.00 0.00 1.33 2 1 2 9 2 3 1 2 4 1 2 2 9 3 6 7 2 8 1 5 2 9 5 Nb Nb Nb O Nb O Nb Nb O Nb Nb Nb O O O O Nb O Nb O Nb O O 1.670 0.00 45 A 35.00 6.92 6.62 6.42 4.90 4.10 3.73 3.60 3.31 3.16 -2.75 2.54 2.08 2.04 1.86 1.65 1.61 1.45 1.37 1.33 1.26 1.15 1.13 1 1 2 1 1 1 1 1 1 1 2 1 2 2 1 1 1 2 1 1 1 2 2 D:xy P:x P:x D:z2 D:xz P:x D:xy P:x P:z D:yz P:x D:xz P:z D:xy P:x P:x P:z P:y D:z2 D:x2-y2 P:z D:z2 D:xz -3.169 -9.204 -0.867 -3.169 -3.169 -9.204 -3.169 -9.204 -9.204 -3.169 9.644 -3.169 -0.867 2.764 -9.204 -9.204 -9.204 -0.867 -3.169 -3.169 -9.204 2.764 2.764 0.80 1.33 0.00 0.80 0.80 1.33 0.80 1.33 1.33 0.80 0.00 0.80 0.00 0.00 1.33 1.33 1.33 0.00 0.80 0.80 1.33 0.00 0.00 1 4 1 2 2 6 2 8 6 1 4 1 1 1 9 7 5 1 1 2 4 2 1 Nb O Nb Nb Nb O Nb O O Nb O Nb Nb Nb O O O Nb Nb Nb O Nb Nb 1.846 0.00 46 A 16.24 14.19 7.67 5.85 5.75 5.24 5.20 4.05 4.04 3.46 3.28 2.83 2.42 2.20 2.03 1.99 1.92 -1.84 -1.81 1.69 1.55 1.43 1.36 1.26 1.20 -1.16 -1.13 1.10 -1.02 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 1 2 2 2 1 1 1 1 1 2 2 1 2 D:xz D:yz P:x D:x2-y2 D:x2-y2 P:y D:xy P:x P:z P:x P:z P:x P:z P:z P:y P:y D:z2 P:x P:z D:xy P:z P:x P:y P:z P:y P:x P:z P:z P:y -3.169 -3.169 -0.867 -3.169 -3.169 -0.867 -3.169 -9.204 -0.867 -9.204 -0.867 -9.204 -9.204 -9.204 -9.204 -9.204 -3.169 9.644 9.644 2.764 -9.204 -9.204 -9.204 -9.204 -9.204 9.644 9.644 -9.204 9.644 0.80 0.80 0.00 0.80 0.80 0.00 0.80 1.33 0.00 1.33 0.00 1.33 1.33 1.33 1.33 1.33 0.80 0.00 0.00 0.00 1.33 1.33 1.33 1.33 1.33 0.00 0.00 1.33 0.00 2 1 2 1 2 1 2 7 1 9 2 3 5 8 6 8 2 7 5 2 4 5 5 3 4 5 8 7 5 Nb Nb Nb Nb Nb Nb Nb O Nb O Nb O O O O O Nb O O Nb O O O O O O O O O 1.865 0.00 47 A 13.48 11.96 11.53 10.33 7.23 -5.48 4.88 4.03 3.65 3.08 2.98 2.92 2.76 2.69 2.57 2.56 2.36 2.15 2.01 1.59 1.58 1.47 -1.45 1.39 1.34 1.23 1.20 -1.19 1.07 2 1 2 1 1 2 1 2 1 2 1 2 2 1 1 1 1 1 1 1 2 1 2 2 1 1 2 2 2 P:x D:xy P:x D:xy D:z2 P:x P:x P:y D:x2-y2 P:y D:yz D:xy D:xz P:x P:x P:x P:x P:x P:x D:xz D:x2-y2 P:y P:y P:z D:z2 D:xz D:xy P:x P:z -0.867 -3.169 -0.867 -3.169 -3.169 9.644 -9.204 -0.867 -3.169 -0.867 -3.169 2.764 2.764 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -3.169 2.764 -9.204 9.644 -0.867 -3.169 -3.169 2.764 9.644 -0.867 0.00 0.80 0.00 0.80 0.80 0.00 1.33 0.00 0.80 0.00 0.80 0.00 0.00 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.00 1.33 0.00 0.00 0.80 0.80 0.00 0.00 0.00 2 2 1 1 2 5 5 1 1 2 1 2 1 8 7 3 6 4 9 2 2 5 5 1 1 1 1 7 2 Nb Nb Nb Nb Nb O O Nb Nb Nb Nb Nb Nb O O O O O O Nb Nb O O Nb Nb Nb Nb O Nb 1.987 0.00 48 A 23.67 17.29 7.53 6.78 5.19 4.87 3.84 3.28 2.70 2.44 2.32 2.28 2.27 2.12 2.07 2.05 2.05 1.93 -1.52 -1.44 1.25 1.06 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 2 2 2 2 1 D:z2 D:z2 D:yz D:xy P:y D:xy D:x2-y2 P:z D:z2 D:yz P:y P:z P:z P:y P:z D:x2-y2 P:y D:z2 P:y P:z P:z D:x2-y2 -3.169 -3.169 -3.169 -3.169 -9.204 -3.169 -3.169 -9.204 2.764 2.764 -9.204 -9.204 -9.204 -9.204 -9.204 2.764 -9.204 2.764 9.644 9.644 -0.867 -3.169 0.80 0.80 0.80 0.80 1.33 0.80 0.80 1.33 0.00 0.00 1.33 1.33 1.33 1.33 1.33 0.00 1.33 0.00 0.00 0.00 0.00 0.80 1 2 2 2 5 1 1 5 1 2 4 9 7 8 3 1 6 2 5 3 2 2 Nb Nb Nb Nb O Nb Nb O Nb Nb O O O O O Nb O Nb O O Nb Nb 2.657 0.00 49 A 14.94 13.92 9.79 9.13 9.05 8.67 7.69 7.68 4.48 3.90 -3.76 2.78 2.47 1.96 1.93 -1.92 1.74 -1.32 2 2 2 3 2 3 2 2 2 2 2 2 2 4 4 2 1 2 P:y P:z P:y S P:z S S S D:yz D:yz S D:x2-y2 D:x2-y2 S S P:y S P:z -0.867 -0.867 -0.867 0.753 -0.867 0.753 -4.182 -4.182 2.764 2.764 24.443 2.764 2.764 9.782 9.782 9.644 -24.141 9.644 0.00 0.00 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 2.00 0.00 2 1 1 1 2 2 1 2 1 2 5 2 1 1 2 7 5 8 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb O O O 3.139 0.00 50 A 22.72 14.03 13.53 10.53 9.49 6.85 4.98 4.19 -3.91 3.52 3.06 2.30 -2.18 2.02 -1.99 -1.92 -1.70 1.58 -1.50 1.42 1.39 1.28 1.13 2 2 2 2 2 2 2 2 2 1 1 2 2 1 2 2 2 1 2 1 2 2 1 D:xz D:x2-y2 D:xz P:x P:x D:x2-y2 D:xy D:xy P:x D:xy D:xz P:y S D:x2-y2 S P:z P:x D:xz P:z P:x P:z P:y D:xy 2.764 2.764 2.764 -0.867 -0.867 2.764 2.764 2.764 9.644 -3.169 -3.169 -0.867 24.443 -3.169 24.443 9.644 9.644 -3.169 9.644 -9.204 -0.867 -0.867 -3.169 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 0.80 0.00 0.00 0.00 0.80 0.00 1.33 0.00 0.00 0.80 2 1 1 2 1 2 2 1 7 2 1 1 6 2 3 9 8 2 3 7 1 2 1 Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb O Nb O O O Nb O O Nb Nb Nb 3.224 0.00 51 A 26.07 21.01 8.88 6.04 5.70 5.46 5.39 5.03 4.44 4.06 3.68 3.50 3.44 2.63 2.46 -2.19 -1.83 -1.79 -1.59 1.55 -1.53 -1.49 1.47 -1.40 -1.33 -1.32 -1.26 1.22 -1.14 -1.03 2 2 2 2 2 2 2 2 1 2 2 1 2 1 1 2 2 2 2 3 2 2 1 2 2 2 2 3 2 2 D:x2-y2 D:yz P:x P:y D:z2 D:z2 D:x2-y2 D:xz D:yz P:z D:xy D:z2 D:xz D:x2-y2 D:xy P:y P:y S P:y S S P:y D:yz S P:y S P:z S S P:x 2.764 2.764 -0.867 -0.867 2.764 2.764 2.764 2.764 -3.169 -0.867 2.764 -3.169 2.764 -3.169 -3.169 9.644 9.644 24.443 9.644 0.753 -4.182 -0.867 -3.169 -4.182 9.644 24.443 9.644 0.753 24.443 9.644 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.80 0.00 0.80 0.80 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.80 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1 2 1 2 2 1 2 2 2 1 2 2 1 1 1 9 6 6 4 2 2 1 1 1 7 3 3 1 8 3 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O O O O Nb Nb Nb Nb Nb O O O Nb O O 3.284 0.00 52 A 12.48 12.18 11.93 11.63 8.15 7.92 7.21 3.85 3.70 3.64 3.57 3.40 2.92 -2.10 -1.78 1.70 1.67 1.64 -1.63 -1.49 -1.45 1.33 1.29 -1.22 -1.16 -1.09 -1.05 -1.03 1.00 2 2 2 2 2 2 2 2 1 2 1 2 1 2 2 1 2 1 2 2 2 1 2 2 2 2 2 2 1 D:z2 P:y P:z D:xy P:z P:x D:xz P:y D:xy D:xy D:z2 D:x2-y2 D:x2-y2 S P:z D:x2-y2 D:xz D:xz S S S D:yz P:x P:y S P:z P:x S D:xz 2.764 -0.867 -0.867 2.764 -0.867 -0.867 2.764 -0.867 -3.169 2.764 -3.169 2.764 -3.169 24.443 9.644 -3.169 2.764 -3.169 24.443 24.443 24.443 -3.169 -0.867 9.644 24.443 9.644 9.644 24.443 -3.169 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.80 0.00 0.80 0.00 0.00 0.80 0.00 0.80 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.80 1 2 2 2 1 1 1 1 1 1 2 2 2 7 5 1 2 2 8 5 9 1 2 5 4 8 5 3 1 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O O Nb Nb Nb O O O Nb Nb O O O O O Nb 3.360 0.00 53 A 18.58 12.51 12.14 6.88 6.54 6.10 5.70 5.57 4.44 3.60 3.01 2.64 2.34 1.97 1.94 1.70 -1.60 1.51 1.46 -1.43 1.40 1.40 -1.28 -1.25 1.21 -1.17 -1.15 1.13 -1.04 2 2 2 2 2 2 2 2 2 1 2 3 2 1 1 2 2 2 3 2 1 1 2 2 2 2 2 1 2 D:xz P:y D:yz D:yz D:z2 D:xz D:xy P:z P:z D:z2 D:xy S S D:yz P:z P:y P:x S S P:z P:x D:xz S P:z P:y P:x S D:z2 S 2.764 -0.867 2.764 2.764 2.764 2.764 2.764 -0.867 -0.867 -3.169 2.764 0.753 -4.182 -3.169 -9.204 -0.867 9.644 -4.182 0.753 9.644 -9.204 -3.169 24.443 9.644 9.644 9.644 24.443 -3.169 24.443 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 1.00 0.80 1.33 0.00 0.00 1.00 0.00 0.00 1.33 0.80 0.00 0.00 0.00 0.00 0.00 0.80 0.00 1 1 2 1 2 2 1 2 1 2 2 1 1 1 7 2 4 2 2 6 3 1 4 9 4 8 6 1 7 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb O Nb Nb O O Nb O O O O O Nb O 3.395 0.00 54 A 25.23 13.96 8.56 7.02 6.54 6.12 4.39 4.26 -3.60 2.60 2.32 -1.97 -1.88 1.83 1.78 1.63 1.54 1.51 1.45 -1.37 1.31 1.20 1.19 1.18 1.14 1.12 2 2 1 1 2 2 2 2 2 2 1 2 2 1 1 2 2 2 1 2 2 1 1 1 3 1 P:x P:x D:xy D:xy D:x2-y2 D:xy D:yz D:yz S P:y P:x S S D:yz D:xz P:y P:x P:x S P:y P:x D:x2-y2 S P:y P:x P:x -0.867 -0.867 -3.169 -3.169 2.764 2.764 2.764 2.764 24.443 -0.867 -9.204 24.443 24.443 -3.169 -3.169 -0.867 9.644 9.644 -24.141 9.644 9.644 -3.169 -24.141 -9.204 15.020 -9.204 0.00 0.00 0.80 0.80 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 0.00 0.80 0.80 0.00 0.00 0.00 2.00 0.00 0.00 0.80 2.00 1.33 0.00 1.33 2 1 1 2 2 1 1 2 3 1 6 6 9 1 2 2 3 9 3 3 6 1 6 3 1 8 Nb Nb Nb Nb Nb Nb Nb Nb O Nb O O O Nb Nb Nb O O O O O Nb O O Nb O 3.479 0.00 55 A 28.50 19.26 10.09 9.77 8.52 7.49 6.18 5.94 -5.70 -5.68 5.32 5.02 -3.41 3.18 3.00 -2.76 2.59 -2.21 2.04 -2.02 2 2 2 2 2 3 3 2 2 2 2 2 2 2 2 2 1 2 1 2 D:yz D:z2 D:yz D:xy P:z S S D:xz S S P:y D:x2-y2 P:y D:z2 P:x P:z P:z S P:y S 2.764 2.764 2.764 2.764 -0.867 0.753 0.753 2.764 -4.182 -4.182 -0.867 2.764 -0.867 2.764 -0.867 -0.867 -9.204 24.443 -9.204 24.443 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 1.33 0.00 2 1 1 2 2 1 2 1 2 1 1 1 2 2 1 1 5 8 5 7 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O O O O 3.617 0.00 56 A 40.51 31.78 11.18 6.32 6.29 4.71 -4.17 3.24 -2.45 2.11 -1.94 1.52 1.48 -1.45 1.42 1.40 -1.33 1.28 1.04 -1.04 2 2 2 2 2 2 2 2 2 3 2 1 1 2 1 1 2 1 1 2 D:yz D:x2-y2 D:xy D:z2 D:xz P:x S D:xz S S P:z P:z P:y S D:x2-y2 P:x P:y P:y P:z P:y 2.764 2.764 2.764 2.764 2.764 -0.867 -4.182 2.764 24.443 0.753 -0.867 -9.204 -9.204 -4.182 -3.169 -9.204 -0.867 -9.204 -9.204 9.644 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.33 1.33 1.00 0.80 1.33 0.00 1.33 1.33 0.00 1 2 1 2 1 2 2 2 9 2 2 4 8 1 1 9 1 4 7 8 Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb O O Nb Nb O Nb O O O 3.705 0.00 57 A 11.35 10.80 8.91 8.29 8.25 8.12 7.17 7.07 6.36 3.57 3.08 2.93 2.91 -2.87 2.68 -2.26 1.93 -1.81 1.80 1.68 1.63 -1.61 1.54 1.34 -1.33 1.28 -1.11 2 2 3 3 2 2 2 2 2 2 1 2 2 2 4 2 4 2 2 1 1 2 1 1 2 2 2 S D:x2-y2 S S D:z2 S P:z D:xy D:yz D:z2 D:yz D:x2-y2 D:xy S S P:x S P:x P:x D:z2 P:x P:x P:x P:x S P:y P:y -4.182 2.764 0.753 0.753 2.764 -4.182 -0.867 2.764 2.764 2.764 -3.169 2.764 2.764 24.443 9.782 9.644 9.782 9.644 -0.867 -3.169 -9.204 9.644 -9.204 -9.204 24.443 -0.867 9.644 1.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 1.33 0.00 1.33 1.33 0.00 0.00 0.00 2 2 1 2 1 1 1 2 2 2 1 1 1 4 2 3 1 9 2 2 6 6 9 3 9 2 4 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb O Nb O Nb Nb O O O O O Nb O 4.276 0.00 58 A 30.82 21.90 16.73 9.83 7.59 5.34 3.07 -3.04 -2.43 1.72 1.70 -1.60 1.57 1.56 -1.45 1.44 1.32 -1.21 -1.02 2 2 2 2 2 2 2 2 2 3 1 2 1 2 2 2 1 2 2 D:z2 D:z2 D:x2-y2 D:x2-y2 P:z D:yz D:xy S P:y S D:z2 P:y D:x2-y2 S P:y P:y D:x2-y2 P:y P:y 2.764 2.764 2.764 2.764 -0.867 2.764 2.764 24.443 9.644 0.753 -3.169 9.644 -3.169 -4.182 9.644 -0.867 -3.169 9.644 9.644 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 1.00 0.00 0.00 0.80 0.00 0.00 2 1 1 2 2 1 1 7 4 2 1 5 1 2 9 2 2 8 3 Nb Nb Nb Nb Nb Nb Nb O O Nb Nb O Nb Nb O Nb Nb O O 4.325 0.00 59 A 38.65 26.40 10.26 9.23 4.19 -3.32 -2.99 2.98 2.95 2.87 2.66 -2.24 2.11 -1.70 -1.50 1.40 -1.32 1.18 -1.15 1.09 1.03 2 2 2 2 2 2 2 1 2 1 3 2 2 2 2 3 2 1 2 2 2 D:xz D:xz D:xy P:x D:xy P:z P:x D:xz D:x2-y2 D:xz S S S P:x P:x S P:z P:z P:z P:x S 2.764 2.764 2.764 -0.867 2.764 9.644 9.644 -3.169 2.764 -3.169 0.753 24.443 -4.182 9.644 9.644 0.753 9.644 -9.204 9.644 -0.867 -4.182 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.80 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.33 0.00 0.00 1.00 2 1 1 1 2 9 7 2 1 1 1 8 1 5 4 2 6 9 8 2 2 Nb Nb Nb Nb Nb O O Nb Nb Nb Nb O Nb O O Nb O O O Nb Nb 4.449 0.00 60 A 23.33 22.80 17.69 17.23 6.62 3.96 2.97 2.89 2.72 -2.67 2.44 2.44 2.36 2.06 -2.01 -1.96 1.82 1.81 -1.69 -1.59 1.58 -1.08 -1.06 1.06 -1.02 3 3 2 2 2 2 2 2 2 2 1 4 4 1 2 2 2 1 2 2 1 2 2 2 2 S S S S D:x2-y2 D:yz D:z2 D:xz D:x2-y2 P:x P:z S S P:x P:z P:x D:z2 D:z2 P:z P:z D:z2 P:y P:y D:xy P:x 0.753 0.753 -4.182 -4.182 2.764 2.764 2.764 2.764 2.764 9.644 -9.204 9.782 9.782 -9.204 9.644 9.644 2.764 -3.169 9.644 -0.867 -3.169 -0.867 9.644 2.764 9.644 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 0.00 1.33 0.00 0.00 0.00 0.80 0.00 0.00 0.80 0.00 0.00 0.00 0.00 1 2 1 2 1 2 1 2 2 8 7 2 1 8 7 6 2 1 5 1 2 2 5 2 3 Nb Nb Nb Nb Nb Nb Nb Nb Nb O O Nb Nb O O O Nb Nb O Nb Nb Nb O Nb O 5.018 0.00 61 A 27.67 22.02 14.45 9.93 8.24 5.45 4.86 2.29 2.18 -2.14 1.82 -1.57 -1.48 1.46 1.44 -1.43 1.35 1.24 -1.18 1.18 1.04 2 2 2 2 2 2 2 2 2 2 2 2 2 1 2 2 1 1 2 1 2 D:xy D:xy D:z2 D:yz D:z2 D:yz D:x2-y2 D:xz P:y S D:x2-y2 P:y S D:x2-y2 P:x P:z P:x P:z P:x P:x P:z 2.764 2.764 2.764 2.764 2.764 2.764 2.764 2.764 -0.867 24.443 2.764 9.644 24.443 -3.169 -0.867 9.644 -9.204 -9.204 9.644 -9.204 -0.867 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 0.00 1.33 1.33 0.00 1.33 0.00 2 1 1 1 2 2 1 2 2 6 2 9 3 2 1 4 3 4 3 6 1 Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb O O Nb Nb O O O O O Nb Jun23-2023 18:32:43 Nodes: 1 Procs: 1 Jun23-2023 18:32:44 Nodes: 1 Procs: 1 0 Jun23-2023 18:32:45 Nodes: 1 Procs: 1 Jun23-2023 18:32:45 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun23-2023 18:32:46 Nodes: 1 Procs: 28 *** (NO TITLE) *** -4