NOSYM -4 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Jun24-2023 04:39:00 Niobium (TZP, all electron) SINGLE POINT DFT M06-L == Not Default == 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 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 04:38:57 1 1 t21.O ADF 2019 Jun24-2023 04:38:59 1 1 Oxygen TZP 28.27 2.91 32.19 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 -5.722 -5.568 -5.505 -5.444 -5.036 -5.002 -4.995 -4.957 -4.757 -4.743 0.212 0.428 0.523 0.750 0.869 1.190 1.589 2.052 2.065 2.242 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 Nb Nb O O O O O O O 2.0467 2.0472 -1.1448 -1.1366 -1.2258 -1.1461 -1.1504 -1.1508 -1.1395 7.9858 7.9863 3.9456 3.9456 3.9449 3.9457 3.9465 3.9463 3.9455 18.2466 18.2462 5.1800 5.1716 5.2623 5.1813 5.1846 5.1853 5.1746 12.7208 12.7203 0.0192 0.0194 0.0186 0.0192 0.0193 0.0192 0.0194 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 2.886311 2.886618 -1.386803 -1.383010 -1.458543 -1.387551 -1.385169 -1.386545 -1.385309 2.240254 2.240386 -1.216406 -1.209018 -1.182532 -1.219148 -1.220088 -1.220712 -1.212736 1.732809 0.645647 -0.809092 -1.077445 -0.698085 -1.083090 -0.813759 -1.091971 -0.805016 12.57064387 -88.05507516 -70.88758979 113.73991267 270.91601890 54.43302456 62.49466468 -216.04166963 -313.40101860 -54.87434926 -36.6621 78.3524 -21.2887 -83.7262 -29.7088 -93.0334 -22.613 2.00 44 A 91.75 0.67 2 2 S D:z2 -25.716 -2.893 2.00 0.80 5 1 O Nb -21.495 2.00 45 A 17.05 16.95 16.23 15.42 15.19 15.12 2 2 2 2 2 2 S S S S S S -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 2.00 2.00 2.00 2.00 2.00 2.00 7 9 3 8 4 6 O O O O O O -21.464 2.00 46 A 16.65 16.16 15.86 15.43 14.74 14.03 2.45 2 2 2 2 2 2 2 S S S S S S S -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 -25.716 2.00 2.00 2.00 2.00 2.00 2.00 2.00 8 4 6 7 9 3 5 O O O O O O O -21.191 2.00 47 A 45.36 22.09 10.78 9.26 4.71 2.78 1.74 2 2 2 2 2 2 3 S S S S S D:z2 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 7 9 8 4 3 2 2 O O O O O Nb Nb -21.190 2.00 48 A 38.84 33.01 12.53 6.65 1.50 1.30 2 2 2 2 2 3 S S S S D:xy P:y -25.716 -25.716 -25.716 -25.716 -2.893 -35.791 2.00 2.00 2.00 2.00 0.80 2.00 8 4 7 9 1 1 O O O O Nb Nb -21.187 2.00 49 A 60.47 18.80 11.27 2.43 2.06 1.09 2 2 2 2 3 2 S S S D:xy P:x S -25.716 -25.716 -25.716 -2.893 -35.791 -25.716 2.00 2.00 2.00 0.80 2.00 2.00 6 4 8 1 1 3 O O O Nb Nb O -21.184 2.00 50 A 55.94 31.88 2.88 2.66 2.38 1.17 1.02 2 2 2 2 3 2 4 S S D:xy S P:x S P:x -25.716 -25.716 -2.893 -25.716 -35.791 -25.716 -0.671 2.00 2.00 0.80 2.00 2.00 2.00 0.00 3 9 2 7 2 6 2 O O Nb O Nb O Nb -8.289 2.00 51 A 35.34 33.43 7.79 4.19 2.67 2.54 1.98 1.61 1.43 1.01 1 1 2 2 2 2 2 1 2 1 P:y P:z D:z2 D:x2-y2 D:xy D:yz D:z2 P:x D:yz P:y -9.150 -9.150 -2.893 -2.893 -2.893 -2.893 -2.893 -9.150 -2.893 -9.150 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 -7.499 2.00 52 A 24.37 17.85 7.37 6.90 6.57 5.12 4.53 4.13 3.19 3.00 2.38 2.07 1.89 1.39 1.14 1.05 1 1 1 2 2 1 1 2 1 1 1 1 2 1 2 2 P:z P:y P:x D:yz D:yz P:y P:y D:z2 P:z P:x P:x P:z D:z2 P:z D:x2-y2 D:xz -9.150 -9.150 -9.150 -2.893 -2.893 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -2.893 -2.893 1.33 1.33 1.33 0.80 0.80 1.33 1.33 0.80 1.33 1.33 1.33 1.33 0.80 1.33 0.80 0.80 5 5 5 1 2 7 4 2 8 8 9 7 1 9 1 1 O O O Nb Nb O O Nb O O O O Nb O Nb Nb -7.424 2.00 53 A 37.66 7.18 6.76 6.67 6.62 6.30 3.57 3.35 2.28 1.96 1.89 1.82 1.66 1.56 1.29 1.16 1.12 1.10 1.03 1 2 1 1 2 1 2 2 1 1 1 1 1 1 1 4 4 2 2 P:x D:xy P:x P:x D:xz P:y D:x2-y2 D:xy P:y P:z P:x P:z P:z P:z P:x P:x P:x D:yz D:z2 -9.150 -2.893 -9.150 -9.150 -2.893 -9.150 -2.893 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -0.671 -0.671 -2.893 -2.893 1.33 0.80 1.33 1.33 0.80 1.33 0.80 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.00 0.00 0.80 0.80 5 2 3 6 1 5 2 1 4 6 9 3 9 5 8 2 1 1 1 O Nb O O Nb O Nb Nb O O O O O O O Nb Nb Nb Nb -6.986 2.00 54 A 8.80 8.69 8.55 8.35 8.27 7.88 6.05 4.91 4.04 3.91 3.41 3.26 3.10 2.98 2.75 2.23 2.04 1.18 1.12 1.06 1.05 1 1 1 1 1 1 2 2 1 2 2 1 2 1 1 1 1 2 1 4 2 P:x P:y P:x P:x P:x P:x D:xy D:xz P:x D:z2 D:x2-y2 P:y D:xy P:z P:z P:z P:z D:yz P:z P:x D:xz -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -2.893 -9.150 -2.893 -2.893 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -0.671 -2.893 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 0.80 0.80 1.33 0.80 1.33 1.33 1.33 1.33 0.80 1.33 0.00 0.80 4 3 9 7 8 6 1 2 3 2 1 6 2 7 9 8 4 1 6 1 1 O O O O O O Nb Nb O Nb Nb O Nb O O O O Nb O Nb Nb -6.978 2.00 55 A 10.49 10.03 9.26 7.47 6.37 5.96 5.62 4.92 4.51 4.17 2.99 2.86 2.81 2.38 2.22 1.98 1.85 1.71 1.64 1.53 1.33 1.32 1 1 1 1 1 1 2 2 1 2 2 1 2 1 1 1 1 1 2 2 1 1 P:y P:z P:z P:z P:y P:y D:x2-y2 D:xz P:x D:xy D:x2-y2 P:z D:z2 P:y P:x P:x P:x P:z D:yz D:yz P:x P:x -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -2.893 -9.150 -2.893 -2.893 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -2.893 -9.150 -9.150 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 0.80 0.80 1.33 0.80 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 1.33 8 7 4 3 6 9 1 2 9 1 2 9 2 4 3 6 7 6 2 1 4 8 O O O O O O Nb Nb O Nb Nb O Nb O O O O O Nb Nb O O -6.938 2.00 56 A 11.92 10.63 9.57 8.43 7.73 7.21 5.16 5.09 3.93 3.13 2.96 2.43 2.15 2.04 1.96 1.95 1.59 1.22 1.12 1.06 1 1 1 2 1 1 2 1 1 2 1 1 2 1 2 2 2 1 1 1 P:y P:y P:z D:x2-y2 P:z P:z D:yz P:y P:z D:x2-y2 P:x P:y D:z2 P:y D:xz D:xy D:xz P:x P:z P:z -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -2.893 -9.150 -9.150 -2.893 -9.150 -9.150 -2.893 -9.150 -2.893 -2.893 -2.893 -9.150 -9.150 -9.150 1.33 1.33 1.33 0.80 1.33 1.33 0.80 1.33 1.33 0.80 1.33 1.33 0.80 1.33 0.80 0.80 0.80 1.33 1.33 1.33 8 6 7 1 3 4 2 9 9 2 3 7 2 4 2 1 1 9 6 5 O O O Nb O O Nb O O Nb O O Nb O Nb Nb Nb O O O -6.919 2.00 57 A 11.49 10.70 8.54 8.12 7.70 7.22 4.99 4.85 4.48 4.36 4.15 3.72 3.06 2.41 2.13 1.94 1.61 1.10 1 1 1 2 1 1 2 2 1 1 1 1 2 1 2 1 1 2 P:x P:x P:y D:xz P:x P:x D:xz D:xy P:x P:z P:z P:z D:x2-y2 P:x D:z2 P:y P:x D:x2-y2 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -2.893 -2.893 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -2.893 -9.150 -9.150 -2.893 1.33 1.33 1.33 0.80 1.33 1.33 0.80 0.80 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 1.33 0.80 4 7 3 2 8 9 1 1 6 6 8 9 1 5 2 6 3 2 O O O Nb O O Nb Nb O O O O Nb O Nb O O Nb -6.526 2.00 58 A 14.05 13.64 12.14 9.32 7.47 5.79 4.28 4.15 3.56 3.21 2.48 2.42 2.26 2.16 1.58 1.36 1.33 1.12 1 1 1 1 1 2 1 1 2 1 1 1 1 2 2 4 4 2 P:z P:y P:y P:z P:z D:z2 P:x P:y D:x2-y2 P:x P:x P:z P:y D:xy D:yz P:y P:z D:z2 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -2.893 -2.893 -0.671 -0.671 -2.893 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 4 3 9 7 6 1 8 8 2 6 9 8 6 2 1 2 1 2 O O O O O Nb O O Nb O O O O Nb Nb Nb Nb Nb -6.417 2.00 59 A 15.64 11.97 10.64 8.38 8.25 8.24 5.18 4.15 3.68 3.12 3.08 2.72 2.36 1.77 1.37 1.34 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 P:y P:x P:z P:y D:yz P:y D:yz P:z P:y P:y P:x D:x2-y2 P:z P:x P:x D:xz -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -2.893 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 0.80 7 9 8 4 2 6 1 4 3 8 3 1 3 8 4 1 O O O O Nb O Nb O O O O Nb O O O Nb -6.350 2.00 60 A 12.37 12.30 9.98 8.11 7.46 7.04 5.32 5.18 4.54 4.50 4.10 3.89 3.56 2.95 1.48 1.23 1 1 1 2 1 1 1 1 1 1 2 2 2 1 1 2 P:x P:x P:z D:xz P:z P:z P:x P:y P:z P:y D:xz D:xy D:x2-y2 P:x P:z D:x2-y2 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -2.893 -2.893 -9.150 -9.150 -2.893 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 0.80 1.33 1.33 0.80 3 6 9 1 6 3 7 4 8 8 2 2 2 4 7 1 O O O Nb O O O O O O Nb Nb Nb O O Nb -6.144 2.00 61 A 20.11 16.54 8.65 7.97 6.82 6.34 4.12 3.88 3.65 3.52 2.88 2.39 2.16 1.39 1.01 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 P:z P:x P:y P:y P:z P:x P:y P:y P:z P:z D:z2 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 -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 0.80 1.33 1.33 0.80 0.80 7 8 9 3 4 6 8 5 5 6 1 7 4 2 2 O O O O O O O O O O Nb O O Nb Nb -5.722 2.00 62 A 21.64 18.23 11.25 10.06 7.29 5.65 3.59 2.86 2.23 2.11 2.00 1.65 1.16 1.09 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 P:y P:x P:x P:z P:y P:y P:z P:x P:x P:z P:z P:y P:x D:z2 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 -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 1.33 1.33 1.33 0.80 1.33 4 9 3 5 5 6 9 5 4 4 6 9 6 1 8 O O O O O O O O O O O O O Nb O -5.568 2.00 63 A 25.49 11.12 8.44 8.15 6.67 6.44 4.74 4.03 3.36 3.02 2.29 2.23 1.73 1.60 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:z P:y P:y 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 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 8 3 6 7 O O O O O O O O O O O O O O -5.505 2.00 64 A 16.98 12.05 11.40 11.30 8.13 5.39 5.19 4.35 4.31 3.48 3.04 1.95 1.19 1.15 1.14 1.10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:x P:y P:z P:z P:z P:y P:z P:x P:y P:z P:y P:x P:z 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 -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 1.33 8 7 6 7 3 9 8 4 5 3 5 6 9 5 4 8 O O O O O O O O O O O O O O O O -5.444 2.00 65 A 17.03 12.95 10.54 8.80 7.31 7.11 6.57 6.55 3.68 3.35 2.12 2.11 1.66 1.59 1.03 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 P:y P:x P:y P:z P:z P:x P:x P:z P:y P:x P:z P:y P:z P:z P:z 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 -9.150 -9.150 -0.671 -0.671 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 0.00 4 3 7 8 6 9 6 9 9 8 3 5 5 7 1 2 O O O O O O O O O O O O O O Nb Nb -5.036 2.00 66 A 18.02 14.42 13.23 12.01 9.97 7.49 6.20 4.05 3.51 1.99 1.43 1.42 1.05 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:x 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 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 8 7 9 O O O O O O O O O O O O O -5.002 2.00 67 A 13.38 13.15 10.88 10.20 8.79 6.51 6.16 5.93 4.24 4.13 2.96 2.51 2.45 2.18 1.29 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:x P:z P:y P:x P:y P:x P:x P:x 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 -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 3 4 9 7 8 6 9 7 9 7 4 6 8 4 3 O O O O O O O O O O O O O O O -4.995 2.00 68 A 23.75 13.79 13.43 5.46 4.61 4.39 4.18 3.80 3.39 3.36 2.93 2.87 2.67 1.87 1.85 1.80 1.08 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:z P:x P:y P:z P:z P:z P:y P:z P:y P:x P:y P:x P:z P:x P:x 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 -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 1.33 1.33 1.33 8 7 4 7 6 9 6 3 9 5 4 9 5 4 7 3 6 5 O O O O O O O O O O O O O O O O O O -4.957 2.00 69 A 18.74 16.69 13.99 8.32 6.93 4.82 4.69 4.64 3.74 3.53 3.35 2.16 2.12 1.50 1.33 1.10 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:y P:x P:y P:z P:x 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 -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 1.33 6 3 9 5 8 4 4 7 7 3 6 3 8 8 5 4 O O O O O O O O O O O O O O O O -4.757 2.00 70 A 16.19 15.09 13.09 10.98 8.81 8.51 5.56 4.24 4.06 3.91 2.76 2.70 1.94 1.19 1.09 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 -9.150 -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 7 4 3 6 8 9 8 9 3 9 6 6 8 7 3 O O O O O O O O O O O O O O O -4.743 2.00 71 A 17.95 15.03 11.37 11.08 9.03 8.61 5.91 3.95 3.68 3.35 3.09 2.97 2.45 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 -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 4 7 3 6 8 9 8 9 9 3 6 6 8 O O O O O O O O O O O O O 0.212 0.00 72 A 27.60 27.09 23.37 22.67 -1.20 6 6 5 5 3 S S S S S 1.436 1.436 -3.937 -3.937 22.754 0.00 0.00 1.00 1.00 0.00 1 2 1 2 5 Nb Nb Nb Nb O 0.428 0.00 73 A 25.84 11.32 11.11 9.17 4.20 3.57 3.28 3.18 2.94 2.83 2.28 2.14 2.03 1.42 1.39 1.35 1.34 1.29 1.25 1.06 2 2 2 2 1 3 1 3 1 2 1 1 1 4 1 1 2 3 4 2 D:xz D:x2-y2 D:xz D:xy P:z D:xz P:x D:xz P:z D:x2-y2 P:z P:x P:z P:x P:y P:x D:z2 D:x2-y2 P:x D:xy -2.893 -2.893 -2.893 -2.893 -9.150 3.340 -9.150 3.340 -9.150 -2.893 -9.150 -9.150 -9.150 -0.671 -9.150 -9.150 -2.893 3.340 -0.671 -2.893 0.80 0.80 0.80 0.80 1.33 0.00 1.33 0.00 1.33 0.80 1.33 1.33 1.33 0.00 1.33 1.33 0.80 0.00 0.00 0.80 1 2 2 2 6 2 3 1 9 1 8 6 3 1 4 7 1 1 2 1 Nb Nb Nb Nb O Nb O Nb O Nb O O O Nb O O Nb Nb Nb Nb 0.523 0.00 74 A 25.51 11.21 9.57 6.93 5.84 4.39 4.05 3.67 3.15 2.77 2.53 1.88 1.50 1.45 1.39 1.18 1.12 1.05 2 2 2 1 2 2 1 3 3 2 1 2 1 1 1 1 2 3 D:yz D:yz D:x2-y2 P:y D:xz D:z2 P:z D:yz D:x2-y2 D:z2 P:y D:xy P:x P:x P:y P:y D:x2-y2 D:xz -2.893 -2.893 -2.893 -9.150 -2.893 -2.893 -9.150 3.340 3.340 -2.893 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -2.893 3.340 0.80 0.80 0.80 1.33 0.80 0.80 1.33 0.00 0.00 0.80 1.33 0.80 1.33 1.33 1.33 1.33 0.80 0.00 2 1 1 7 1 1 8 2 1 2 4 2 8 9 6 9 2 1 Nb Nb Nb O Nb Nb O Nb Nb Nb O Nb O O O O Nb Nb 0.750 0.00 75 A 22.69 11.53 8.10 7.95 6.21 5.33 3.89 3.47 3.32 3.29 1.79 1.69 1.63 1.62 1.52 1.39 1.33 1.27 1.10 1.06 1.04 2 2 2 2 2 1 1 1 2 2 1 4 1 4 1 3 1 3 3 1 1 D:z2 D:x2-y2 D:xy D:z2 D:x2-y2 P:y P:y P:z D:xz D:yz P:x P:z P:y P:y P:z D:x2-y2 P:z D:z2 D:x2-y2 P:y P:z -2.893 -2.893 -2.893 -2.893 -2.893 -9.150 -9.150 -9.150 -2.893 -2.893 -9.150 -0.671 -9.150 -0.671 -9.150 3.340 -9.150 3.340 3.340 -9.150 -9.150 0.80 0.80 0.80 0.80 0.80 1.33 1.33 1.33 0.80 0.80 1.33 0.00 1.33 0.00 1.33 0.00 1.33 0.00 0.00 1.33 1.33 1 2 2 2 1 9 4 4 1 2 8 2 3 1 6 2 5 1 1 7 9 Nb Nb Nb Nb Nb O O O Nb Nb O Nb O Nb O Nb O Nb Nb O O 0.869 0.00 76 A 35.57 35.40 22.97 22.71 -4.13 -3.94 -3.71 -3.45 -1.13 5 5 6 6 4 4 4 4 3 S S S S P:y P:z P:y P:z D:yz -3.937 -3.937 1.436 1.436 -0.671 -0.671 -0.671 -0.671 3.340 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 2 1 2 1 1 2 2 Nb Nb Nb Nb Nb Nb Nb Nb Nb 1.190 0.00 77 A 22.15 21.09 8.25 6.49 5.90 3.48 3.29 3.19 2.79 2.67 2.48 2.11 2.01 1.73 1.48 1.17 1.15 1.08 2 2 2 2 1 1 3 2 1 3 1 1 1 1 3 3 1 1 D:xz D:xz D:x2-y2 D:x2-y2 P:x P:x D:xz D:xy P:z D:xz P:z P:z P:z P:x D:x2-y2 D:x2-y2 P:y P:y -2.893 -2.893 -2.893 -2.893 -9.150 -9.150 3.340 -2.893 -9.150 3.340 -9.150 -9.150 -9.150 -9.150 3.340 3.340 -9.150 -9.150 0.80 0.80 0.80 0.80 1.33 1.33 0.00 0.80 1.33 0.00 1.33 1.33 1.33 1.33 0.00 0.00 1.33 1.33 2 1 1 2 5 7 1 2 9 2 6 3 8 4 2 1 3 8 Nb Nb Nb Nb O O Nb Nb O Nb O O O O Nb Nb O O 1.589 0.00 78 A 26.12 13.05 11.39 6.17 4.17 3.48 2.87 2.70 2.51 2.42 2.33 2.26 2.25 2.00 1.91 1.85 1.51 1.27 -1.20 1.18 2 2 2 2 1 1 1 2 2 1 1 6 6 1 2 1 2 1 3 3 D:yz D:x2-y2 D:yz D:z2 P:y P:y P:y D:x2-y2 D:xy P:z P:z S S P:z D:xz P:y S P:y S D:yz -2.893 -2.893 -2.893 -2.893 -9.150 -9.150 -9.150 -2.893 -2.893 -9.150 -9.150 1.436 1.436 -9.150 -2.893 -9.150 -25.716 -9.150 22.754 3.340 0.80 0.80 0.80 0.80 1.33 1.33 1.33 0.80 0.80 1.33 1.33 0.00 0.00 1.33 0.80 1.33 2.00 1.33 0.00 0.00 2 1 1 1 7 6 8 2 2 8 5 2 1 3 1 5 5 3 5 2 Nb Nb Nb Nb O O O Nb Nb O O Nb Nb O Nb O O O O Nb 2.052 0.00 79 A 19.55 12.84 9.80 9.37 6.49 5.25 4.28 3.24 3.21 3.18 2.93 2.69 2.67 2.48 2.38 2.30 1.89 1.71 1.30 -1.27 1.12 1.11 -1.05 2 2 2 2 2 4 1 1 1 2 1 4 1 1 4 1 3 1 3 2 3 1 2 D:z2 D:xy D:x2-y2 D:xy D:yz P:z P:y P:z P:y D:x2-y2 P:x P:x P:z P:x P:y P:z D:z2 P:x D:yz P:x D:xy P:z P:z -2.893 -2.893 -2.893 -2.893 -2.893 -0.671 -9.150 -9.150 -9.150 -2.893 -9.150 -0.671 -9.150 -9.150 -0.671 -9.150 3.340 -9.150 3.340 11.126 3.340 -9.150 11.126 0.80 0.80 0.80 0.80 0.80 0.00 1.33 1.33 1.33 0.80 1.33 0.00 1.33 1.33 0.00 1.33 0.00 1.33 0.00 0.00 0.00 1.33 0.00 2 1 2 2 1 2 3 9 9 1 4 1 7 8 2 3 2 6 2 4 1 4 9 Nb Nb Nb Nb Nb Nb O O O Nb O Nb O O Nb O Nb O Nb O Nb O O 2.065 0.00 80 A 24.98 13.88 11.81 6.86 4.42 3.83 3.83 3.79 2.96 2.67 2.38 2.17 1.93 1.75 1.69 1.65 -1.57 1.44 1.40 1.33 -1.25 1.10 1.02 1.01 2 2 2 2 1 1 4 1 2 1 1 2 1 1 4 3 2 1 4 1 2 1 3 2 D:xy D:yz D:x2-y2 D:xz P:z P:x P:x P:z D:xz P:x P:z D:z2 P:y P:x P:z D:yz P:x P:x P:y P:x P:z P:x D:xz D:x2-y2 -2.893 -2.893 -2.893 -2.893 -9.150 -9.150 -0.671 -9.150 -2.893 -9.150 -9.150 -2.893 -9.150 -9.150 -0.671 3.340 11.126 -9.150 -0.671 -9.150 11.126 -9.150 3.340 -2.893 0.80 0.80 0.80 0.80 1.33 1.33 0.00 1.33 0.80 1.33 1.33 0.80 1.33 1.33 0.00 0.00 0.00 1.33 0.00 1.33 0.00 1.33 0.00 0.80 1 1 2 2 6 4 1 4 1 6 5 1 9 8 1 1 4 9 1 3 6 7 1 1 Nb Nb Nb Nb O O Nb O Nb O O Nb O O Nb Nb O O Nb O O O Nb Nb 2.242 0.00 81 A 14.99 14.79 8.23 6.38 5.29 4.09 4.07 3.71 3.15 2.82 2.73 2.70 2.68 2.26 2.22 2.20 2.10 2.08 -1.93 1.68 1.61 1.59 1.55 1.49 1.45 1.40 1.34 1.32 -1.22 -1.22 2 2 2 4 2 2 4 4 2 1 1 1 1 1 6 1 6 4 2 1 1 2 1 5 1 1 1 5 2 2 D:xz D:yz D:x2-y2 P:y D:x2-y2 D:xy P:x P:z D:z2 P:x P:x P:y P:y P:x S P:z S P:z P:z P:z P:y D:z2 P:z S P:z P:z P:y S P:y P:x -2.893 -2.893 -2.893 -0.671 -2.893 -2.893 -0.671 -0.671 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 1.436 -9.150 1.436 -0.671 11.126 -9.150 -9.150 -2.893 -9.150 -3.937 -9.150 -9.150 -9.150 -3.937 11.126 11.126 0.80 0.80 0.80 0.00 0.80 0.80 0.00 0.00 0.80 1.33 1.33 1.33 1.33 1.33 0.00 1.33 0.00 0.00 0.00 1.33 1.33 0.80 1.33 1.00 1.33 1.33 1.33 1.00 0.00 0.00 2 1 1 1 2 2 2 2 2 7 9 8 6 3 1 5 2 1 5 7 4 1 8 1 3 4 5 2 5 7 Nb Nb Nb Nb Nb Nb Nb Nb Nb O O O O O Nb O Nb Nb O O O Nb O Nb O O O Nb O O 2.347 0.00 82 A 15.42 12.28 11.54 11.19 9.36 -5.38 5.32 3.53 3.29 3.20 3.07 3.01 2.97 2.90 2.21 2.02 1.89 1.75 1.56 1.51 1.48 -1.43 1.25 1.20 1.19 -1.07 2 4 2 2 4 2 1 1 2 1 2 1 1 1 1 2 2 3 4 3 4 2 3 3 2 2 D:xy P:x D:z2 D:xy P:x P:x P:x P:x D:xz P:x D:yz P:x P:x P:x P:x D:x2-y2 D:x2-y2 D:xy P:y D:xz P:y P:x D:xy D:x2-y2 D:xz P:x -2.893 -0.671 -2.893 -2.893 -0.671 11.126 -9.150 -9.150 -2.893 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -2.893 -2.893 3.340 -0.671 3.340 -0.671 11.126 3.340 3.340 -2.893 11.126 0.80 0.00 0.80 0.80 0.00 0.00 1.33 1.33 0.80 1.33 0.80 1.33 1.33 1.33 1.33 0.80 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 1 2 2 2 1 5 5 3 2 7 1 8 6 9 4 1 2 2 1 1 2 7 1 2 1 4 Nb Nb Nb Nb Nb O O O Nb O Nb O O O O Nb Nb Nb Nb Nb Nb O Nb Nb Nb O 2.403 0.00 83 A 26.31 12.83 11.63 7.50 6.17 5.25 3.20 2.80 2.58 2.50 2.24 -2.10 2.06 1.96 1.84 1.84 1.65 1.55 -1.29 1.27 1.23 1.04 2 2 2 2 1 2 1 1 1 1 4 2 1 1 2 3 1 3 2 4 3 3 D:z2 D:z2 D:xy D:yz P:y D:x2-y2 P:z P:y P:y P:y P:y P:y P:z P:z D:xy D:z2 P:z D:yz P:z P:z D:x2-y2 D:z2 -2.893 -2.893 -2.893 -2.893 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -0.671 11.126 -9.150 -9.150 -2.893 3.340 -9.150 3.340 11.126 -0.671 3.340 3.340 0.80 0.80 0.80 0.80 1.33 0.80 1.33 1.33 1.33 1.33 0.00 0.00 1.33 1.33 0.80 0.00 1.33 0.00 0.00 0.00 0.00 0.00 1 2 2 2 5 1 5 4 8 6 1 5 7 9 1 1 3 2 3 2 1 2 Nb Nb Nb Nb O Nb O O O O Nb O O O Nb Nb O Nb O Nb Nb Nb 3.013 0.00 84 A 20.88 20.39 14.73 13.98 9.38 8.56 -4.38 3.73 3.34 2.38 2.32 1.88 1.39 1.30 -1.08 1.07 -1.03 1.01 5 5 6 6 4 4 3 4 4 7 7 2 2 1 3 2 2 4 S S S S P:z P:y S P:z P:y S S D:yz D:z2 P:z D:yz S P:z P:x -3.937 -3.937 1.436 1.436 -0.671 -0.671 22.754 -0.671 -0.671 10.233 10.233 -2.893 -2.893 -9.150 3.340 -25.716 11.126 -0.671 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.80 1.33 0.00 2.00 0.00 0.00 1 2 1 2 1 2 5 2 1 1 2 1 2 4 2 5 4 2 Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb Nb O Nb O O Nb 3.799 0.00 85 A 29.30 23.49 14.84 13.37 8.92 5.92 -4.35 4.32 4.16 -4.14 -4.03 3.37 -3.16 2.91 2.65 2.07 -1.96 1.64 -1.55 -1.24 1.18 1.13 1.03 1.01 3 3 6 6 4 3 3 4 4 3 5 2 5 2 4 3 4 2 2 2 2 3 4 2 D:yz D:x2-y2 S S P:y D:yz S P:y P:x S S D:yz S D:x2-y2 P:x D:xz P:z D:z2 P:y P:y D:xy D:xz P:z S 3.340 3.340 1.436 1.436 -0.671 3.340 22.754 -0.671 -0.671 22.754 -3.937 -2.893 -3.937 -2.893 -0.671 3.340 -0.671 -2.893 11.126 11.126 -2.893 3.340 -0.671 -25.716 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.80 1.00 0.80 0.00 0.00 0.00 0.80 0.00 0.00 0.80 0.00 0.00 2.00 2 1 2 1 2 1 3 1 1 6 1 2 2 1 2 1 2 2 6 4 1 2 1 3 Nb Nb Nb Nb Nb Nb O Nb Nb O Nb Nb Nb Nb Nb Nb Nb Nb O O Nb Nb Nb O 3.876 0.00 86 A 15.10 14.42 14.12 9.51 9.29 6.97 6.13 4.04 3.87 3.69 -3.57 -3.21 3.19 -2.85 2.70 2.58 2.29 -2.19 1.90 1.85 -1.72 1.71 1.55 -1.48 1.37 -1.30 1.29 1.20 -1.17 1.01 3 3 4 3 3 3 4 3 4 4 2 2 4 3 5 3 2 2 5 3 3 6 2 2 1 2 3 2 2 6 D:x2-y2 D:yz P:y D:x2-y2 D:yz D:xz P:x D:xy P:y P:x P:x P:z P:z S S D:xz D:xy P:x S D:xy S S D:z2 P:x P:x P:y D:z2 D:xz P:y S 3.340 3.340 -0.671 3.340 3.340 3.340 -0.671 3.340 -0.671 -0.671 11.126 11.126 -0.671 22.754 -3.937 3.340 -2.893 11.126 -3.937 3.340 22.754 1.436 -2.893 11.126 -9.150 11.126 3.340 -2.893 11.126 1.436 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 1.00 0.00 0.80 0.00 1.00 0.00 0.00 0.00 0.80 0.00 1.33 0.00 0.00 0.80 0.00 0.00 1 2 1 2 1 2 2 1 2 1 8 3 2 6 1 1 2 7 2 2 3 1 1 6 8 7 2 2 6 2 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O O Nb O Nb Nb Nb O Nb Nb O Nb Nb O O O Nb Nb O Nb 3.927 0.00 87 A 22.05 15.35 12.42 10.69 7.79 7.33 6.93 6.49 -4.86 3.04 2.69 2.60 -2.50 -1.76 1.59 -1.43 -1.24 1.14 1.12 -1.11 -1.09 4 4 3 4 4 3 4 2 3 3 2 2 3 3 2 3 3 2 4 2 2 P:x P:z D:xy P:y P:y D:z2 P:z D:xy S D:xz D:xz D:z2 S S S S S P:x P:x P:z P:x -0.671 -0.671 3.340 -0.671 -0.671 3.340 -0.671 -2.893 22.754 3.340 -2.893 -2.893 22.754 22.754 -25.716 22.754 22.754 11.126 -0.671 11.126 11.126 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.80 0.80 0.00 0.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 1 2 2 2 1 1 1 1 8 2 2 2 7 5 8 9 6 8 2 5 5 Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb O O O O O O Nb O O 3.940 0.00 88 A 31.00 23.69 10.79 10.27 5.46 4.83 -4.19 3.96 -3.59 3.55 3.44 3.41 -2.32 -2.32 -1.62 1.45 1.38 1.22 -1.12 1.09 1.09 3 3 3 3 4 2 2 2 2 4 4 3 2 2 2 1 3 5 2 3 5 D:xz D:xz D:yz D:yz P:z D:xz P:z D:x2-y2 P:z P:y P:x D:x2-y2 P:x P:x P:y P:z D:xy S P:y D:xy S 3.340 3.340 3.340 3.340 -0.671 -2.893 11.126 -2.893 11.126 -0.671 -0.671 3.340 11.126 11.126 11.126 -9.150 3.340 -3.937 11.126 3.340 -3.937 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 1.00 0.00 0.00 1.00 1 2 2 1 1 1 8 2 9 2 2 2 4 7 7 9 1 2 4 2 1 Nb Nb Nb Nb Nb Nb O Nb O Nb Nb Nb O O O O Nb Nb O Nb Nb 3.979 0.00 89 A 18.03 13.80 11.70 11.59 5.50 5.27 4.99 4.60 4.59 -4.25 4.17 3.48 3.22 3.11 3.09 -2.89 2.67 2.09 -1.93 1.63 -1.61 -1.54 -1.44 1.28 1.23 1.09 1.08 4 4 4 3 2 3 2 6 3 3 6 3 4 3 2 3 4 3 2 2 3 3 5 2 2 2 2 P:x P:z P:x D:z2 D:z2 D:xy D:xy S D:yz S S D:xz P:z D:yz D:xy S P:y D:xz P:x P:x S S S D:x2-y2 S D:yz P:x -0.671 -0.671 -0.671 3.340 -2.893 3.340 -2.893 1.436 3.340 22.754 1.436 3.340 -0.671 3.340 -2.893 22.754 -0.671 3.340 11.126 11.126 22.754 22.754 -3.937 -2.893 -25.716 -2.893 11.126 0.00 0.00 0.00 0.00 0.80 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.80 2.00 0.80 0.00 1 2 2 1 2 2 1 1 2 7 2 1 1 1 2 8 2 2 5 6 3 4 2 1 7 1 3 Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb Nb O Nb Nb O O O O Nb Nb O Nb O 4.040 0.00 90 A 17.21 11.96 10.22 8.75 8.28 7.85 6.84 4.42 4.11 3.32 3.09 2.88 2.75 2.41 2.18 1.94 1.81 -1.73 -1.49 1.39 -1.38 -1.34 1.29 -1.20 -1.14 -1.07 3 4 3 3 3 4 3 4 3 2 3 4 3 3 2 3 2 2 2 2 2 2 1 3 3 2 D:x2-y2 P:x D:z2 D:x2-y2 D:z2 P:y D:xz P:z D:yz D:xy D:yz P:z D:xy D:xz D:yz D:xy D:yz P:y P:z D:z2 P:y P:z P:x S S P:x 3.340 -0.671 3.340 3.340 3.340 -0.671 3.340 -0.671 3.340 -2.893 3.340 -0.671 3.340 3.340 -2.893 3.340 -2.893 11.126 11.126 -2.893 11.126 11.126 -9.150 22.754 22.754 11.126 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.80 0.00 0.80 0.00 0.00 0.80 0.00 0.00 1.33 0.00 0.00 0.00 2 2 1 1 2 1 1 2 1 2 2 1 1 2 1 2 2 3 6 1 8 3 6 9 7 6 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O O Nb O O O O O O 4.110 0.00 91 A 23.06 16.44 11.36 10.16 6.28 5.74 4.15 -3.22 3.10 3.00 2.73 2.57 -2.40 2.03 1.90 -1.87 1.84 1.67 -1.28 1.10 -1.09 1.08 1.03 -1.00 3 3 4 4 3 3 4 3 5 3 5 2 2 6 1 3 1 3 2 2 2 6 3 2 D:xy D:xy P:x P:z D:z2 D:z2 P:y S S D:xz S D:yz P:x S P:x S P:x D:yz P:x D:yz P:z S D:x2-y2 P:x 3.340 3.340 -0.671 -0.671 3.340 3.340 -0.671 22.754 -3.937 3.340 -3.937 -2.893 11.126 1.436 -9.150 22.754 -9.150 3.340 11.126 -2.893 11.126 1.436 3.340 11.126 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 1.00 0.80 0.00 0.00 1.33 0.00 1.33 0.00 0.00 0.80 0.00 0.00 0.00 0.00 1 2 2 1 2 1 2 9 2 1 1 1 3 2 3 4 6 1 6 2 6 1 2 4 Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb O Nb O O O Nb O Nb O Nb Nb O 4.246 0.00 92 A 30.89 26.18 15.48 7.31 6.22 5.89 5.15 -3.20 3.05 -2.64 -2.09 2.07 -1.80 1.76 1.74 -1.49 1.43 1.16 1.12 1.11 -1.09 1.08 -1.04 1.03 3 3 3 4 3 3 3 3 3 5 5 4 3 1 1 2 1 2 4 2 2 6 2 2 D:x2-y2 D:yz D:z2 P:z D:xy D:z2 D:xz S D:xz S S P:x S P:z P:x P:x P:y D:yz P:y D:x2-y2 P:y S P:z D:x2-y2 3.340 3.340 3.340 -0.671 3.340 3.340 3.340 22.754 3.340 -3.937 -3.937 -0.671 22.754 -9.150 -9.150 11.126 -9.150 -2.893 -0.671 -2.893 11.126 1.436 11.126 -2.893 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 1.33 1.33 0.00 1.33 0.80 0.00 0.80 0.00 0.00 0.00 0.80 2 1 2 1 1 1 1 4 2 1 2 2 9 7 9 9 8 1 2 2 8 1 7 1 Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb O O O O O Nb Nb Nb O Nb O Nb 4.644 0.00 93 A 20.27 19.00 19.00 13.04 12.74 12.71 10.14 -4.53 -4.52 4.19 3.31 -2.72 -2.43 2.26 2.01 -1.82 -1.68 -1.58 1.44 -1.29 1.26 -1.15 3 5 5 3 6 6 3 4 4 3 3 4 4 3 3 2 2 2 2 2 1 3 D:yz S S D:yz S S D:z2 P:z P:y D:xy D:x2-y2 P:y P:z D:xz D:x2-y2 P:x P:x P:y D:z2 P:z P:z S 3.340 -3.937 -3.937 3.340 1.436 1.436 3.340 -0.671 -0.671 3.340 3.340 -0.671 -0.671 3.340 3.340 11.126 11.126 11.126 -2.893 11.126 -9.150 22.754 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 0.00 0.00 0.00 0.80 0.00 1.33 0.00 2 2 1 1 2 1 1 1 2 2 1 1 2 1 2 6 8 7 2 7 7 7 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O O O Nb O O O 4.936 0.00 94 A 29.71 24.78 11.12 9.64 7.46 4.50 3.90 2.95 2.82 2.58 -2.49 2.42 2.30 -1.83 -1.83 -1.45 1.18 1.17 1.08 1.07 -1.06 -1.05 3 3 3 3 4 3 3 3 2 4 3 3 4 2 3 2 2 3 4 1 2 3 D:z2 D:z2 D:x2-y2 D:x2-y2 P:z D:xy D:xy D:yz D:z2 P:x S D:xz P:y P:y S P:y D:x2-y2 D:xz P:y P:z P:z S 3.340 3.340 3.340 3.340 -0.671 3.340 3.340 3.340 -2.893 -0.671 22.754 3.340 -0.671 11.126 22.754 11.126 -2.893 3.340 -0.671 -9.150 11.126 22.754 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 1.33 0.00 0.00 2 1 1 2 2 1 2 1 1 1 7 2 1 4 8 9 1 1 2 7 5 5 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb O O O Nb Nb Nb O O O 5.033 0.00 95 A 35.04 24.18 12.24 8.28 7.82 6.34 -3.40 3.24 3.14 2.79 -2.70 2.28 -1.81 -1.61 1.43 1.42 -1.32 -1.31 1.16 1.14 -1.14 -1.09 -1.04 3 3 3 4 3 3 2 3 2 2 2 4 2 2 1 4 2 2 1 1 3 2 2 D:xz D:xz D:x2-y2 P:x D:xy D:x2-y2 P:x D:xy D:xz D:xz P:z P:x P:x P:x P:x P:y P:z P:x P:x P:z S P:z P:z 3.340 3.340 3.340 -0.671 3.340 3.340 11.126 3.340 -2.893 -2.893 11.126 -0.671 11.126 11.126 -9.150 -0.671 11.126 11.126 -9.150 -9.150 22.754 11.126 11.126 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 0.00 1.33 0.00 0.00 0.00 1.33 1.33 0.00 0.00 0.00 2 1 1 1 1 2 7 2 2 1 9 2 5 4 8 2 3 8 7 9 6 6 8 Nb Nb Nb Nb Nb Nb O Nb Nb Nb O Nb O O O Nb O O O O O O O Jun24-2023 04:38:57 Nodes: 1 Procs: 1 Jun24-2023 04:38:57 Nodes: 1 Procs: 1 0 Jun24-2023 04:38:59 Nodes: 1 Procs: 1 Jun24-2023 04:38:59 Nodes: 1 Procs: 1 Oxygen (TZP) 0 Jun24-2023 04:39:00 Nodes: 1 Procs: 28 *** (NO TITLE) *** -4