NOSYM -3 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Jun24-2023 04:39:37 Hydrogen (TZP) SINGLE POINT DFT M06-L == Not Default == TZP TZP 297.80856 AuxInfo=1/1/N:1;2;3;4;5;6;7;8;9/rA:10nNbNbOO1OO1O1O1O1H/rB:;s2;s1;s1s2;s1;s2;s1;s2;s3;/rC:-.2292,5.9753,2.4518;-.9486,3.4623,5.18;-.0826,1.7161,4.6893;.6268,5.0086,1.1341;-.1737,4.9338,4.1879;-1.97,6.2946,1.9402;-.6539,3.7263,6.948;.6429,7.582,2.7078;-2.7278,3.3579,4.8891;-.5613,1.2156,4.0004;/R:/0/N:2,1,3,7,9,4,6,8,5/E:(4,5)(6,7,8)/CRV:1.4,2.4,4.1,5.1,6.1,7.1,8.1 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 04:39:34 1 1 t21.O ADF 2019 Jun24-2023 04:39:36 1 1 Oxygen TZP t21.H ADF 2019 Jun24-2023 04:39:33 1 1 Hydrogen TZP 31.08 3.19 35.25 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 -6.574 -6.453 -6.293 -6.017 -5.915 -5.668 -5.602 -5.170 -5.167 -4.905 -0.479 -0.329 0.034 0.292 0.653 0.723 0.996 1.120 1.573 1.743 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 Nb Nb O O O O O O O H 2.0685 2.3136 -0.9190 -1.1306 -1.2088 -1.1256 -1.0665 -1.1375 -1.0527 0.2586 7.9848 7.9659 3.8388 3.9477 3.9471 3.9477 3.9570 3.9483 3.9577 0.6225 18.2308 18.1262 5.0538 5.1630 5.2429 5.1578 5.0861 5.1693 5.0709 0.1189 12.7160 12.5943 0.0263 0.0199 0.0189 0.0201 0.0234 0.0199 0.0240 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 Nb Nb O O O O O O O H 2.890294 2.937691 -0.819459 -1.368076 -1.424906 -1.364156 -1.278696 -1.368945 -1.272896 0.069149 2.240806 2.235793 -0.982506 -1.196345 -1.136658 -1.190455 -1.073511 -1.198725 -1.075656 0.377257 2.839190 0.796837 -0.635166 -1.341851 -0.927050 -1.340153 -0.706216 -1.354167 -0.697016 0.365589 9.09191827 -76.33078264 -50.01608491 91.70965111 226.71598468 43.38007874 48.25810419 -225.48811879 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27.87 13.76 8.85 5.38 4.49 3.02 1.39 1.01 1 1 1 1 2 2 2 2 3 P:z P:y S P:x S D:xy S D:z2 S -9.150 -9.150 -6.607 -9.150 -25.716 -2.893 3.434 -2.893 44.056 1.33 1.33 1.00 1.33 2.00 0.80 0.00 0.80 0.00 3 3 10 3 3 2 10 2 10 O O H O O Nb H Nb H -8.937 2.00 52 A 35.12 30.41 4.85 3.84 3.83 3.67 2.58 2.04 1.57 1.39 1.23 1.21 1.16 1.04 1 1 2 2 2 2 1 2 1 2 2 1 1 1 P:z P:y D:xy D:z2 D:yz D:yz P:x D:xz P:y D:x2-y2 D:z2 P:z P:z P:z -9.150 -9.150 -2.893 -2.893 -2.893 -2.893 -9.150 -2.893 -9.150 -2.893 -2.893 -9.150 -9.150 -9.150 1.33 1.33 0.80 0.80 0.80 0.80 1.33 0.80 1.33 0.80 0.80 1.33 1.33 1.33 5 5 2 1 2 1 5 2 9 2 2 7 9 3 O O Nb Nb Nb Nb O Nb O Nb Nb O O O -8.176 2.00 53 A 33.44 13.41 13.17 9.35 6.41 4.33 3.33 3.21 1.70 1.69 1.13 1 1 2 1 1 1 2 1 1 1 4 P:x P:y D:x2-y2 P:x P:x P:y D:yz P:y P:x P:z P:x -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -0.671 1.33 1.33 0.80 1.33 1.33 1.33 0.80 1.33 1.33 1.33 0.00 3 3 2 9 5 5 2 7 7 5 2 O O Nb O O O Nb O O O Nb -8.108 2.00 54 A 20.46 12.63 9.82 9.05 7.92 7.11 6.59 3.11 2.77 1.85 1.77 1.75 1.59 1.39 1.24 1.11 1.06 1 1 2 1 1 1 2 1 1 2 1 2 1 1 2 2 1 P:x P:z D:z2 P:y P:x P:y D:yz P:z P:x D:xz P:z D:xy P:z P:y D:yz D:x2-y2 P:y -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -2.893 -9.150 -2.893 -9.150 -9.150 -2.893 -2.893 -9.150 1.33 1.33 0.80 1.33 1.33 1.33 0.80 1.33 1.33 0.80 1.33 0.80 1.33 1.33 0.80 0.80 1.33 5 5 2 7 9 5 2 7 7 1 8 2 9 3 1 2 9 O O Nb O O O Nb O O Nb O Nb O O Nb Nb O -7.932 2.00 55 A 16.85 12.76 11.99 11.50 10.88 8.88 8.26 3.84 2.05 1.65 1.61 1.59 1.21 1.15 1.12 2 1 1 1 1 1 1 1 2 1 1 2 2 2 2 D:xz P:y P:x P:z P:y P:x P:z P:z D:yz P:y P:x D:z2 D:z2 D:xz D:x2-y2 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -2.893 -2.893 -2.893 -2.893 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 0.80 0.80 0.80 2 3 7 3 5 5 9 5 2 4 9 1 2 1 2 Nb O O O O O O O Nb O O Nb Nb Nb Nb -7.503 2.00 56 A 39.68 13.22 6.13 6.01 5.04 4.91 3.49 2.67 2.53 2.51 1.68 1.66 1.45 1.25 1.20 1 1 2 1 1 1 2 1 2 1 2 4 2 1 1 P:z P:z D:xz P:y P:x P:y D:z2 P:y D:yz P:x D:z2 P:z D:xy P:x P:y -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -2.893 -9.150 -2.893 -9.150 -2.893 -0.671 -2.893 -9.150 -9.150 1.33 1.33 0.80 1.33 1.33 1.33 0.80 1.33 0.80 1.33 0.80 0.00 0.80 1.33 1.33 7 9 2 3 9 5 2 9 2 7 1 2 2 5 4 O O Nb O O O Nb O Nb O Nb Nb Nb O O -7.238 2.00 57 A 16.85 14.02 10.81 8.48 6.52 6.05 5.84 4.85 4.73 3.10 2.28 1.65 1.53 1.44 1.23 1.13 1.08 1 1 1 1 1 1 1 1 2 2 2 4 2 2 1 1 2 P:x P:x P:z P:x P:y P:y P:x P:x D:x2-y2 D:xz D:x2-y2 P:x D:xy D:xy P:x P:y D:yz -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -2.893 -2.893 -0.671 -2.893 -2.893 -9.150 -9.150 -2.893 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 0.80 0.00 0.80 0.80 1.33 1.33 0.80 9 6 3 5 9 3 8 4 1 1 2 1 2 1 7 8 1 O O O O O O O O Nb Nb Nb Nb Nb Nb O O Nb -7.195 2.00 58 A 14.61 11.71 9.52 6.68 6.41 5.27 4.71 4.69 4.54 3.36 3.34 3.13 2.41 2.36 2.28 2.12 1.75 1.73 1.15 1.12 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 2 1 4 2 P:x P:z P:y D:xy P:y P:z P:y P:x P:z D:yz D:xz P:z P:x P:x P:z P:z D:z2 P:y P:y D:z2 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -0.671 -2.893 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.00 0.80 3 4 8 1 4 7 6 9 5 1 1 8 7 4 3 6 2 5 1 1 O O O Nb O O O O O Nb Nb O O O O O Nb O Nb Nb -7.126 2.00 59 A 12.92 11.63 6.95 6.91 6.77 6.53 4.84 4.83 3.75 3.34 3.21 3.04 3.00 2.51 2.24 1.88 1.88 1.85 1.15 1.15 1.02 1 1 1 1 1 2 1 2 2 2 1 1 1 1 1 1 1 2 1 1 1 P:x P:z P:x P:y P:x D:x2-y2 P:x D:xz D:yz D:xy P:y P:y P:z P:z P:x P:x P:y D:z2 P:y P:y P:z -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -2.893 -2.893 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 0.80 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 4 6 9 8 8 1 6 1 1 1 4 9 8 4 5 3 3 1 6 5 3 O O O O O Nb O Nb Nb Nb O O O O O O O Nb O O O -7.091 2.00 60 A 14.96 13.50 9.39 8.76 8.31 7.48 7.32 5.77 4.95 3.34 2.80 2.55 1.59 1.23 1 1 2 1 2 1 1 1 1 1 1 1 1 1 P:y P:x D:x2-y2 P:x D:xy P:y P:z P:z P:z P:y P:x P:y P:x P:x -9.150 -9.150 -2.893 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 1.33 1.33 0.80 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 6 3 1 8 1 8 3 5 4 9 5 5 6 4 O O Nb O Nb O O O O O O O O O -6.729 2.00 61 A 23.25 11.98 9.29 8.73 8.09 5.64 5.09 3.46 3.01 2.70 2.62 2.43 2.18 1.93 1.16 1.14 1.11 1 1 1 1 1 2 2 2 1 1 1 1 1 2 2 4 1 P:y P:z P:x P:y P:z D:yz D:xy D:xz P:x P:y P:x P:x P:y D:yz D:xy P:z P:x -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -2.893 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -2.893 -0.671 -9.150 1.33 1.33 1.33 1.33 1.33 0.80 0.80 0.80 1.33 1.33 1.33 1.33 1.33 0.80 0.80 0.00 1.33 9 8 6 7 4 1 2 1 3 4 4 5 8 2 1 1 8 O O O O O Nb Nb Nb O O O O O Nb Nb Nb O -6.574 2.00 62 A 16.59 9.14 7.81 6.70 6.54 6.22 5.87 5.69 5.57 5.20 4.86 4.52 3.02 2.50 1 1 2 1 1 1 1 1 1 1 1 1 1 1 P:y P:x D:z2 P:z P:z P:z P:x P:x P:z P:y P:x P:y P:z P:x -9.150 -9.150 -2.893 -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 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 7 9 1 7 9 6 8 7 4 8 3 4 8 4 O O Nb O O O O O O O O O O O -6.453 2.00 63 A 15.05 11.06 10.77 7.93 6.74 6.29 4.59 4.36 3.96 3.83 3.50 2.54 2.37 2.32 1.87 1.19 1.13 1.09 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 P:y P:z P:z P:z P:x P:z P:x P:y P:z P:y P:y P:y P:z D:xz P:x P:y 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 -2.893 -9.150 -9.150 -9.150 -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 0.80 1.33 1.33 1.33 0.80 8 4 6 9 7 3 9 6 5 9 4 3 7 1 3 7 5 1 O O O O O O O O O O O O O Nb O O O Nb -6.293 2.00 64 A 27.56 12.18 10.85 8.26 5.40 4.72 4.15 4.15 2.99 2.49 2.25 1.95 1.60 1.24 1.04 1 1 1 1 1 1 1 1 1 1 1 1 1 4 2 P:y P:y P:z P:y P:z P:x P:z P:y P:x P:z P:y P:z P:z P:y D:xy -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 0.00 0.80 9 7 7 3 3 7 5 4 4 9 6 8 4 2 2 O O O O O O O O O O O O O Nb Nb -6.017 2.00 65 A 28.65 27.92 7.04 5.56 5.09 2.90 2.86 2.81 2.65 1.99 1.31 1.20 1.19 1.11 1.09 1.03 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 P:x P:x P:y P:x P:y P:y D:xz P:z P:x P:x P:x P:y D:xy P:y P:z P:z -9.150 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 -9.150 -2.893 -9.150 -9.150 -9.150 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 5 6 4 9 9 7 1 8 8 7 3 8 1 5 9 6 O O O O O O Nb O O O O O Nb O O O -5.915 2.00 66 A 26.25 17.95 8.07 7.97 6.33 5.00 4.37 4.20 4.09 2.45 2.43 1.71 1.42 1.33 1.17 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 P:y P:y P:z P:x P:x P:y P:z P:y P:z P:y P:y P:z D:z2 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 -2.893 -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 0.80 1.33 1.33 7 5 5 4 8 4 9 6 8 9 8 6 1 3 3 O O O O O O O O O O O O Nb O O -5.668 2.00 67 A 16.47 16.37 14.75 11.52 11.27 4.35 4.34 3.99 3.66 2.97 2.94 1.26 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:y P:x P:z P:z P:z P:x P:x P:z P:x 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 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 6 9 8 7 4 9 6 8 8 9 O O O O O O O O O O O O -5.602 2.00 68 A 25.51 25.48 10.21 9.46 4.89 4.33 3.95 2.89 2.53 2.21 1.73 1.68 1.46 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:z P:y P:x P:z P:x P:x P:z P:y P:z 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 -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 9 7 8 4 6 7 9 8 5 8 6 5 6 O O O O O O O O O O O O O -5.170 2.00 69 A 34.70 33.50 15.85 3.64 3.00 2.03 1.55 1.09 1 1 1 1 1 1 1 1 P:z P:z P:x P:z P:y P:y P:x P:x -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 4 6 8 8 4 8 4 5 O O O O O O O O -5.167 2.00 70 A 25.39 24.46 17.66 15.00 8.04 2.06 1.18 1 1 1 1 1 1 1 P:y P:z P:y P:x P:y P:z P:z -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 6 8 8 4 4 6 4 O O O O O O O -4.905 2.00 71 A 25.39 25.04 24.88 8.72 6.34 5.91 2.33 2.06 1 1 1 1 1 1 1 1 P:x P:x P:y P:z P:y P:y P:z P:z -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 8 4 6 6 8 4 8 4 O O O O O O O O -0.479 0.00 72 A 24.26 21.69 7.46 4.26 4.12 4.08 3.05 2.68 2.57 2.50 2.14 1.70 1.59 1.47 1.42 1.39 1.37 1.18 1.13 2 2 2 1 3 1 2 1 1 2 2 1 2 4 2 4 1 1 2 D:x2-y2 D:xz D:z2 P:x D:xz P:z D:xz P:z P:x D:xy D:yz P:y D:yz P:z D:x2-y2 P:x P:x P:z D:z2 -2.893 -2.893 -2.893 -9.150 3.340 -9.150 -2.893 -9.150 -9.150 -2.893 -2.893 -9.150 -2.893 -0.671 -2.893 -0.671 -9.150 -9.150 -2.893 0.80 0.80 0.80 1.33 0.00 1.33 0.80 1.33 1.33 0.80 0.80 1.33 0.80 0.00 0.80 0.00 1.33 1.33 0.80 2 2 2 7 2 9 1 3 3 1 2 4 1 2 1 2 5 5 1 Nb Nb Nb O Nb O Nb O O Nb Nb O Nb Nb Nb Nb O O Nb -0.329 0.00 73 A 29.82 26.27 10.86 9.23 4.27 2.89 2.52 1.90 1.82 1.80 1.47 2 2 1 1 3 3 2 2 2 1 1 D:xy D:yz P:y P:y D:xy D:yz D:yz D:x2-y2 D:xz S P:z -2.893 -2.893 -9.150 -9.150 3.340 3.340 -2.893 -2.893 -2.893 -6.607 -9.150 0.80 0.80 1.33 1.33 0.00 0.00 0.80 0.80 0.80 1.00 1.33 2 2 9 7 2 2 1 2 1 10 8 Nb Nb O O Nb Nb Nb Nb Nb H O 0.034 0.00 74 A 30.05 29.68 16.17 11.73 3.84 3.44 6 5 6 5 2 1 S S S S S S 1.436 -3.937 1.436 -3.937 3.434 -6.607 0.00 1.00 0.00 1.00 0.00 1.00 2 2 1 1 10 10 Nb Nb Nb Nb H H 0.292 0.00 75 A 24.64 14.96 10.25 7.18 6.61 3.38 3.36 3.15 2.82 1.93 1.91 1.73 1.46 1.39 1.38 1.30 1.28 1.17 1.17 1.06 2 2 2 2 5 1 1 6 1 1 1 3 1 1 4 3 1 2 2 2 D:z2 D:xy D:yz D:xz S P:z P:y S P:z P:y P:z D:z2 P:x P:y P:y D:xz P:y D:xz S D:x2-y2 -2.893 -2.893 -2.893 -2.893 -3.937 -9.150 -9.150 1.436 -9.150 -9.150 -9.150 3.340 -9.150 -9.150 -0.671 3.340 -9.150 -2.893 -25.716 -2.893 0.80 0.80 0.80 0.80 1.00 1.33 1.33 0.00 1.33 1.33 1.33 0.00 1.33 1.33 0.00 0.00 1.33 0.80 2.00 0.80 1 2 2 1 1 6 9 1 8 7 4 1 4 3 1 1 4 2 5 1 Nb Nb Nb Nb Nb O O Nb O O O Nb O O Nb Nb O Nb O Nb 0.653 0.00 76 A 24.71 10.85 8.39 6.03 4.82 4.25 3.11 3.09 2.96 2.86 2.83 2.31 2.27 2.24 1.57 1.54 1.51 1.38 1.13 1.13 1.12 1.11 1.08 2 2 2 2 2 1 1 1 2 5 1 3 1 1 2 1 3 5 2 1 6 1 1 D:xz D:xy D:xz D:yz D:x2-y2 P:y P:z P:x D:yz S P:x D:xz P:z P:x D:xy P:x D:x2-y2 S D:x2-y2 P:y S P:y P:x -2.893 -2.893 -2.893 -2.893 -2.893 -9.150 -9.150 -9.150 -2.893 -3.937 -9.150 3.340 -9.150 -9.150 -2.893 -9.150 3.340 -3.937 -2.893 -9.150 1.436 -9.150 -9.150 0.80 0.80 0.80 0.80 0.80 1.33 1.33 1.33 0.80 1.00 1.33 0.00 1.33 1.33 0.80 1.33 0.00 1.00 0.80 1.33 0.00 1.33 1.33 1 1 2 2 1 4 8 5 1 1 7 1 6 6 2 9 1 2 2 6 1 3 8 Nb Nb Nb Nb Nb O O O Nb Nb O Nb O O Nb O Nb Nb Nb O Nb O O 0.723 0.00 77 A 37.13 27.83 19.36 8.84 4.75 -3.52 -3.03 -2.54 2.10 2.01 -1.80 1.77 1.70 1.25 5 6 5 6 2 4 4 4 1 2 4 2 2 2 S S S S D:z2 P:y P:z P:z S D:x2-y2 P:y D:xy S D:z2 -3.937 1.436 -3.937 1.436 -2.893 -0.671 -0.671 -0.671 -6.607 -2.893 -0.671 -2.893 3.434 -2.893 1.00 0.00 1.00 0.00 0.80 0.00 0.00 0.00 1.00 0.80 0.00 0.80 0.00 0.80 1 1 2 2 1 2 1 2 10 1 1 1 10 2 Nb Nb Nb Nb Nb Nb Nb Nb H Nb Nb Nb H Nb 0.996 0.00 78 A 19.94 11.19 8.76 6.10 5.88 4.20 3.86 3.65 3.56 3.38 3.28 2.22 1.68 1.59 1.54 1.52 1.50 1.48 1.11 1.10 1.08 1.05 1.00 2 2 2 2 2 2 1 1 2 6 1 1 3 1 1 3 1 1 5 1 2 4 1 D:yz D:yz D:x2-y2 D:xy D:x2-y2 D:xy P:y P:z D:xz S P:y P:z D:xy P:y P:z D:x2-y2 P:z P:y S P:x D:z2 P:x P:y -2.893 -2.893 -2.893 -2.893 -2.893 -2.893 -9.150 -9.150 -2.893 1.436 -9.150 -9.150 3.340 -9.150 -9.150 3.340 -9.150 -9.150 -3.937 -9.150 -2.893 -0.671 -9.150 0.80 0.80 0.80 0.80 0.80 0.80 1.33 1.33 0.80 0.00 1.33 1.33 0.00 1.33 1.33 0.00 1.33 1.33 1.00 1.33 0.80 0.00 1.33 1 2 1 1 2 2 6 8 2 1 5 9 1 7 7 1 5 8 2 8 1 2 3 Nb Nb Nb Nb Nb Nb O O Nb Nb O O Nb O O Nb O O Nb O Nb Nb O 1.120 0.00 79 A 28.66 8.57 8.35 7.25 7.02 5.86 4.96 4.57 4.41 2.63 1.99 1.84 1.80 -1.41 1.39 1.38 1.33 1.19 1.19 1.18 -1.10 -1.08 1.07 2 2 2 2 6 1 4 1 2 1 1 1 1 2 5 1 2 3 5 4 2 2 1 D:z2 D:xz D:xy D:z2 S P:z P:z P:z D:yz P:y P:y P:y P:y P:z S P:y D:x2-y2 D:xy S P:y S P:y P:z -2.893 -2.893 -2.893 -2.893 1.436 -9.150 -0.671 -9.150 -2.893 -9.150 -9.150 -9.150 -9.150 11.126 -3.937 -9.150 -2.893 3.340 -3.937 -0.671 3.434 11.126 -9.150 0.80 0.80 0.80 0.80 0.00 1.33 0.00 1.33 0.80 1.33 1.33 1.33 1.33 0.00 1.00 1.33 0.80 0.00 1.00 0.00 0.00 0.00 1.33 2 2 2 1 2 7 2 9 1 5 7 3 9 9 1 4 2 1 2 2 10 5 4 Nb Nb Nb Nb Nb O Nb O Nb O O O O O Nb O Nb Nb Nb Nb H O O 1.573 0.00 80 A 24.68 10.06 9.96 8.23 6.96 6.25 5.15 3.84 3.44 3.35 -2.04 1.98 -1.97 1.78 1.51 1.50 1.43 -1.15 1.15 1.12 1.10 1.07 1.05 2 2 2 1 4 1 1 6 2 2 2 6 2 2 4 1 2 2 2 1 3 2 3 D:x2-y2 D:xz D:z2 P:x P:x P:x P:x S D:yz D:yz P:x S P:x D:xz P:z P:y S P:x P:x P:x D:x2-y2 D:xy D:x2-y2 -2.893 -2.893 -2.893 -9.150 -0.671 -9.150 -9.150 1.436 -2.893 -2.893 11.126 1.436 11.126 -2.893 -0.671 -9.150 3.434 11.126 11.126 -9.150 3.340 -2.893 3.340 0.80 0.80 0.80 1.33 0.00 1.33 1.33 0.00 0.80 0.80 0.00 0.00 0.00 0.80 0.00 1.33 0.00 0.00 0.00 1.33 0.00 0.80 0.00 2 2 2 9 2 7 5 2 2 1 7 1 5 1 2 5 10 3 9 3 1 1 2 Nb Nb Nb O Nb O O Nb Nb Nb O Nb O Nb Nb O H O O O Nb Nb Nb 1.743 0.00 81 A 38.08 28.22 9.37 5.77 -5.13 3.86 -3.64 3.02 2.94 2.75 2.59 2.55 2.23 -2.15 -1.87 1.86 1.78 1.68 -1.59 1.58 1.47 1.43 -1.38 1.35 -1.06 1.04 1 2 6 2 4 2 4 5 4 1 3 4 2 2 2 2 2 3 3 1 2 1 3 1 2 1 S S S D:x2-y2 P:y D:xy P:z S P:z P:z D:x2-y2 P:y D:xz P:z P:y D:yz D:x2-y2 D:z2 D:yz P:z D:xz P:z D:x2-y2 P:z P:z P:x -6.607 3.434 1.436 -2.893 -0.671 -2.893 -0.671 -3.937 -0.671 -9.150 3.340 -0.671 -2.893 11.126 11.126 -2.893 -2.893 3.340 3.340 -9.150 -2.893 -9.150 3.340 -9.150 11.126 -9.150 1.00 0.00 0.00 0.80 0.00 0.80 0.00 1.00 0.00 1.33 0.00 0.00 0.80 0.00 0.00 0.80 0.80 0.00 0.00 1.33 0.80 1.33 0.00 1.33 0.00 1.33 10 10 2 1 2 1 2 2 1 6 1 1 1 3 3 1 2 1 2 4 2 3 2 5 5 9 H H Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb O O Nb Nb Nb Nb O Nb O Nb O O O 1.943 0.00 82 A 12.54 12.04 11.43 9.81 7.51 6.23 5.10 5.05 4.59 -4.06 4.02 3.77 3.44 3.34 2.47 2.44 2.31 2.19 -2.18 -1.95 1.81 1.46 1.30 1.23 1.17 1 2 2 2 2 2 1 2 5 4 2 1 1 6 4 2 2 1 6 2 5 1 1 1 1 S S D:z2 D:x2-y2 D:yz D:xy P:z D:xy S P:y D:z2 P:z P:z S P:x D:xz D:yz P:y S P:y S P:x P:y P:z P:y -6.607 3.434 -2.893 -2.893 -2.893 -2.893 -9.150 -2.893 -3.937 -0.671 -2.893 -9.150 -9.150 1.436 -0.671 -2.893 -2.893 -9.150 1.436 11.126 -3.937 -9.150 -9.150 -9.150 -9.150 1.00 0.00 0.80 0.80 0.80 0.80 1.33 0.80 1.00 0.00 0.80 1.33 1.33 0.00 0.00 0.80 0.80 1.33 0.00 0.00 1.00 1.33 1.33 1.33 1.33 10 10 1 1 1 1 5 2 2 2 2 6 4 1 1 2 2 5 2 3 1 4 9 7 3 H H Nb Nb Nb Nb O Nb Nb Nb Nb O O Nb Nb Nb Nb O Nb O Nb O O O O 2.160 0.00 83 A 17.66 17.01 12.02 8.64 5.52 5.15 5.04 4.78 4.37 2.95 2.66 -2.44 -2.24 2.13 1.99 1.98 1.95 1.33 1.33 1.17 1.04 2 2 2 4 1 2 1 1 2 3 1 2 2 4 1 1 1 1 4 3 2 D:xz D:x2-y2 D:yz P:x P:x D:z2 P:x P:x D:xy D:xz P:y P:x P:x P:y P:y P:z P:x S P:z D:x2-y2 D:x2-y2 -2.893 -2.893 -2.893 -0.671 -9.150 -2.893 -9.150 -9.150 -2.893 3.340 -9.150 11.126 11.126 -0.671 -9.150 -9.150 -9.150 -6.607 -0.671 3.340 -2.893 0.80 0.80 0.80 0.00 1.33 0.80 1.33 1.33 0.80 0.00 1.33 0.00 0.00 0.00 1.33 1.33 1.33 1.00 0.00 0.00 0.80 1 1 1 1 8 1 4 6 1 1 6 8 5 1 8 4 5 10 1 2 2 Nb Nb Nb Nb O Nb O O Nb Nb O O O Nb O O O H Nb Nb Nb 2.332 0.00 84 A 24.18 7.84 7.29 7.16 6.70 6.00 3.85 3.69 3.34 3.20 3.09 2.81 2.72 2.67 2.24 2.23 -2.06 1.99 1.75 1.75 1.70 1.55 1.44 1.35 1.32 -1.21 1.12 2 2 2 2 2 1 1 2 1 4 2 1 1 4 1 1 2 5 4 1 1 1 2 1 2 2 2 D:xy D:z2 D:z2 D:yz D:x2-y2 P:y P:y D:xz P:y P:y D:yz P:y P:z P:x S P:z P:y S P:z P:z P:x P:x S P:x D:xy P:y D:xz -2.893 -2.893 -2.893 -2.893 -2.893 -9.150 -9.150 -2.893 -9.150 -0.671 -2.893 -9.150 -9.150 -0.671 -6.607 -9.150 11.126 -3.937 -0.671 -9.150 -9.150 -9.150 3.434 -9.150 -2.893 11.126 -2.893 0.80 0.80 0.80 0.80 0.80 1.33 1.33 0.80 1.33 0.00 0.80 1.33 1.33 0.00 1.00 1.33 0.00 1.00 0.00 1.33 1.33 1.33 0.00 1.33 0.80 0.00 0.80 1 1 2 1 1 8 6 2 4 1 2 5 7 1 10 5 6 2 2 9 6 8 10 4 2 4 1 Nb Nb Nb Nb Nb O O Nb O Nb Nb O O Nb H O O Nb Nb O O O H O Nb O Nb 2.899 0.00 85 A 26.02 18.73 17.43 12.67 9.11 7.19 5.87 -4.70 2.55 2.16 2.09 -1.95 -1.53 1.45 1.37 -1.36 1.23 -1.20 1.12 1.10 1.09 -1.08 5 5 6 6 4 4 4 3 4 7 7 2 2 2 1 3 2 3 2 1 2 3 S S S S P:z P:z P:y S P:x S S P:y P:z D:xy P:z D:yz D:z2 D:yz S P:x D:x2-y2 S -3.937 -3.937 1.436 1.436 -0.671 -0.671 -0.671 22.754 -0.671 10.233 10.233 11.126 11.126 -2.893 -9.150 3.340 -2.893 3.340 -25.716 -9.150 -2.893 22.754 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 0.80 1.33 0.00 0.80 0.00 2.00 1.33 0.80 0.00 2 1 2 1 1 2 1 5 2 1 2 3 4 1 4 1 2 2 5 9 1 9 Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb O O Nb O Nb Nb Nb O O Nb O 3.633 0.00 86 A 35.23 20.60 17.56 8.41 6.98 4.68 4.07 -3.98 -3.37 2.95 2.89 2.88 2.74 -2.42 -2.31 2.30 1.87 -1.77 -1.62 1.57 -1.53 -1.35 -1.26 1.26 1.26 -1.05 -1.04 3 3 4 3 6 3 3 3 2 2 6 3 3 2 4 2 3 5 2 2 5 4 2 2 3 2 2 D:yz D:xz P:z D:xy S D:z2 D:z2 S P:y D:yz S D:xy D:xz P:z P:y D:xz D:x2-y2 S P:y D:xy S P:y P:x D:xz D:x2-y2 P:z P:x 3.340 3.340 -0.671 3.340 1.436 3.340 3.340 22.754 11.126 -2.893 1.436 3.340 3.340 11.126 -0.671 -2.893 3.340 -3.937 11.126 -2.893 -3.937 -0.671 11.126 -2.893 3.340 11.126 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 0.00 0.80 0.00 1.00 0.00 0.80 1.00 0.00 0.00 0.80 0.00 0.00 0.00 2 2 1 1 1 1 2 4 7 2 2 2 1 5 2 2 2 1 5 2 2 1 7 1 1 9 3 Nb Nb Nb Nb Nb Nb Nb O O Nb Nb Nb Nb O Nb Nb Nb Nb O Nb Nb Nb O Nb Nb O O 3.729 0.00 87 A 34.86 17.68 17.59 11.20 -7.17 5.05 3.13 2.72 2.63 -2.45 2.40 -2.36 2.11 1.96 1.47 1.42 1.37 1.34 -1.11 1.10 1.04 4 4 3 3 3 4 3 2 2 3 4 2 2 2 2 3 3 6 3 3 2 P:x P:x D:xz D:yz S P:y D:z2 D:x2-y2 D:xz S P:z P:x P:x S D:xz D:xy D:x2-y2 S S D:z2 D:z2 -0.671 -0.671 3.340 3.340 22.754 -0.671 3.340 -2.893 -2.893 22.754 -0.671 11.126 11.126 -25.716 -2.893 3.340 3.340 1.436 22.754 3.340 -2.893 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 2.00 0.80 0.00 0.00 0.00 0.00 0.00 0.80 1 2 2 2 6 1 1 1 2 9 2 5 6 6 1 2 1 1 4 2 1 Nb Nb Nb Nb O Nb Nb Nb Nb O Nb O O O Nb Nb Nb Nb O Nb Nb 3.752 0.00 88 A 43.37 16.82 10.82 9.81 9.00 5.81 4.83 4.15 4.05 -4.02 3.94 -3.16 -3.01 -2.83 1.92 -1.68 -1.49 1.48 -1.45 1.45 1.44 1.37 -1.15 -1.11 1.02 3 6 4 3 6 5 4 3 4 5 3 2 3 4 2 2 1 2 3 3 2 3 4 2 3 D:yz S P:y D:xz S S P:z D:xy P:x S D:x2-y2 P:z S P:z D:yz P:y S D:xz S D:z2 D:x2-y2 D:xz P:y P:z D:z2 3.340 1.436 -0.671 3.340 1.436 -3.937 -0.671 3.340 -0.671 -3.937 3.340 11.126 22.754 -0.671 -2.893 11.126 -6.607 -2.893 22.754 3.340 -2.893 3.340 -0.671 11.126 3.340 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.80 0.00 1.00 0.80 0.00 0.00 0.80 0.00 0.00 0.00 0.00 1 2 2 1 1 2 2 2 2 1 2 8 9 1 1 3 10 1 7 2 2 2 1 7 1 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O O Nb Nb O H Nb O Nb Nb Nb Nb O Nb 3.805 0.00 89 A 25.90 15.63 12.72 10.57 8.75 4.99 4.36 3.83 2.95 2.81 2.55 -2.37 2.12 -2.12 1.90 1.71 -1.56 -1.50 1.48 -1.33 1.23 1.20 3 3 4 3 4 3 4 5 3 3 4 3 6 2 4 3 2 3 3 2 2 5 D:yz D:xy P:y D:xz P:x D:yz P:z S D:xz D:z2 P:x S S P:y P:y D:x2-y2 P:z S D:x2-y2 P:x D:xz S 3.340 3.340 -0.671 3.340 -0.671 3.340 -0.671 -3.937 3.340 3.340 -0.671 22.754 1.436 11.126 -0.671 3.340 11.126 22.754 3.340 11.126 -2.893 -3.937 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 0.00 0.00 0.00 0.00 0.00 0.80 1.00 2 2 1 1 2 1 2 2 2 1 1 8 1 7 2 2 3 7 1 5 2 1 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb O Nb Nb O O Nb O Nb Nb 3.872 0.00 90 A 30.97 22.72 18.97 7.64 6.80 6.37 4.80 -2.51 -2.48 -2.28 -1.89 1.88 1.76 1.60 -1.55 1.52 -1.40 -1.39 -1.37 1.26 1.25 1.09 1.04 1.04 1.02 1.01 3 3 4 3 4 3 3 2 3 2 2 2 2 2 2 2 2 2 3 6 2 1 3 4 2 5 D:xy D:xy P:x D:x2-y2 P:x D:xz D:xz P:x S P:y P:x D:xz D:x2-y2 D:xy P:z D:xy P:x P:y S S P:x P:y D:z2 P:y D:z2 S 3.340 3.340 -0.671 3.340 -0.671 3.340 3.340 11.126 22.754 11.126 11.126 -2.893 -2.893 -2.893 11.126 -2.893 11.126 11.126 22.754 1.436 11.126 -9.150 3.340 -0.671 -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 0.80 0.80 0.80 0.00 0.80 0.00 0.00 0.00 0.00 0.00 1.33 0.00 0.00 0.80 1.00 2 1 2 1 1 2 1 8 9 4 3 1 2 1 3 2 7 9 8 1 9 4 1 1 2 1 Nb Nb Nb Nb Nb Nb Nb O O O O Nb Nb Nb O Nb O O O Nb O O Nb Nb Nb Nb 3.977 0.00 91 A 22.48 18.35 13.19 8.97 6.38 6.21 5.52 4.75 -4.13 4.03 2.87 2.72 2.17 -2.15 -1.99 -1.98 1.65 1.58 -1.49 1.37 1.27 1.18 1.11 -1.08 1.04 3 4 4 3 3 3 3 2 3 3 2 2 3 3 2 2 2 3 2 2 1 2 1 2 4 D:z2 P:y P:z D:x2-y2 D:z2 D:xz D:xy D:z2 S D:xz D:yz D:x2-y2 D:x2-y2 S P:x P:y D:xy D:xy P:z S P:z P:y P:x P:x P:x 3.340 -0.671 -0.671 3.340 3.340 3.340 3.340 -2.893 22.754 3.340 -2.893 -2.893 3.340 22.754 11.126 11.126 -2.893 3.340 11.126 -25.716 -9.150 11.126 -9.150 11.126 -0.671 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 0.00 0.00 0.80 0.00 0.00 2.00 1.33 0.00 1.33 0.00 0.00 2 1 1 2 1 1 1 1 8 2 1 1 1 4 4 6 1 2 6 8 7 8 4 8 1 Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb Nb Nb O O O Nb Nb O O O O O O Nb 4.125 0.00 92 A 29.16 13.90 10.23 8.57 7.32 4.77 4.41 4.18 3.97 3.39 3.17 3.15 -3.09 2.16 2.07 1.89 -1.86 1.81 -1.27 3 3 3 3 3 4 1 4 5 6 1 4 2 3 3 3 2 2 2 D:x2-y2 D:z2 D:z2 D:x2-y2 D:xz P:z P:x P:z S S P:x P:x P:x D:xy D:xz D:yz P:x D:x2-y2 P:x 3.340 3.340 3.340 3.340 3.340 -0.671 -9.150 -0.671 -3.937 1.436 -9.150 -0.671 11.126 3.340 3.340 3.340 11.126 -2.893 11.126 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 1.00 0.00 1.33 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 2 1 2 1 1 2 6 1 1 1 9 2 6 2 2 1 9 1 5 Nb Nb Nb Nb Nb Nb O Nb Nb Nb O Nb O Nb Nb Nb O Nb O 4.489 0.00 93 A 27.94 20.58 14.99 12.34 11.06 10.11 8.11 6.74 -4.51 -4.43 4.05 3.67 -2.78 -2.39 -2.20 2.14 -2.01 -1.56 1.34 1.26 -1.20 1.19 -1.19 -1.06 -1.00 3 5 5 6 3 3 6 3 4 4 3 3 4 4 2 3 2 2 1 1 2 7 2 2 2 D:yz S S S D:z2 D:yz S D:x2-y2 P:z P:y D:xy D:xz P:z P:y P:y D:z2 P:x P:y P:y P:x P:y S P:z D:yz P:x 3.340 -3.937 -3.937 1.436 3.340 3.340 1.436 3.340 -0.671 -0.671 3.340 3.340 -0.671 -0.671 11.126 3.340 11.126 11.126 -9.150 -9.150 11.126 10.233 11.126 -2.893 11.126 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 1.33 1.33 0.00 0.00 0.00 0.80 0.00 1 1 2 1 1 2 2 2 1 2 2 2 2 1 4 2 9 8 8 9 5 1 8 1 3 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb O O O O O Nb O Nb O 4.816 0.00 94 A 18.91 15.95 15.22 13.86 9.43 7.49 7.19 5.31 4.67 2.97 -2.29 1.85 1.70 -1.68 -1.63 -1.63 1.51 1.50 -1.43 1.28 1.28 -1.28 -1.19 -1.18 -1.14 1.08 3 3 3 3 4 3 3 4 3 2 2 2 2 2 2 2 4 2 2 3 3 2 2 3 3 2 D:xz D:xz D:xy D:xy P:x D:z2 D:x2-y2 P:x D:z2 D:xz P:x D:xz D:xy P:z P:x P:z P:z D:xy P:x D:yz D:yz P:x P:y S S D:z2 3.340 3.340 3.340 3.340 -0.671 3.340 3.340 -0.671 3.340 -2.893 11.126 -2.893 -2.893 11.126 11.126 11.126 -0.671 -2.893 11.126 3.340 3.340 11.126 11.126 22.754 22.754 -2.893 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.80 0.80 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 2 1 2 1 1 1 1 2 2 1 5 2 2 9 8 6 2 1 4 2 1 7 9 7 8 2 Nb Nb Nb Nb Nb Nb Nb Nb Nb Nb O Nb Nb O O O Nb Nb O Nb Nb O O O O Nb 4.858 0.00 95 A 37.93 23.80 15.69 11.13 4.50 4.01 2.24 -2.19 -2.13 1.82 1.51 -1.47 -1.34 -1.21 -1.09 1.06 1.04 1.01 3 3 3 3 3 4 1 2 3 2 1 2 2 2 2 1 3 1 D:x2-y2 D:z2 D:z2 D:x2-y2 D:yz P:y P:y P:y S D:z2 P:z P:z P:y P:z P:z P:z D:xy S 3.340 3.340 3.340 3.340 3.340 -0.671 -9.150 11.126 22.754 -2.893 -9.150 11.126 11.126 11.126 11.126 -9.150 3.340 -6.607 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 0.00 0.80 1.33 0.00 0.00 0.00 0.00 1.33 0.00 1.00 1 1 2 2 2 1 8 8 8 1 7 4 5 5 7 4 1 10 Nb Nb Nb Nb Nb Nb O O O Nb O O O O O O Nb H Jun24-2023 04:39:33 Nodes: 1 Procs: 1 Jun24-2023 04:39:33 Nodes: 1 Procs: 1 0 Jun24-2023 04:39:33 Nodes: 1 Procs: 1 Jun24-2023 04:39:34 Nodes: 1 Procs: 1 Niobium (TZP, all electron) 0 Jun24-2023 04:39:35 Nodes: 1 Procs: 1 Jun24-2023 04:39:36 Nodes: 1 Procs: 1 Oxygen (TZP) 0 Jun24-2023 04:39:37 Nodes: 1 Procs: 28 *** (NO TITLE) *** -3