NOSYM 2 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Jun23-2023 21:50:26 Hydrogen (TZP) SINGLE POINT DFT B3LYP == Not Default == TZP TZP TZP 279.8364 AuxInfo=1/0/N:3;4;5;7;2;6;1/rA:15nWO1O3O3O3O1O3HHHHHHHH/rB:s1;s1;s1;s1;s1;s1;s7;s7;s4;s5;s5;s3;s3;s4;/rC:-.9631,.3108,-.0538;-1.023,.3459,1.6602;.9818,-.3815,-.4178;-2.7059,1.4774,-.1014;-1.0246,.9881,-2.1596;-1.5662,-1.2322,-.4987;.2144,2.1766,-.0866;.7891,2.5366,-.7945;.4292,2.6622,.7385;-3.3065,1.4055,-.8771;-1.3608,.3904,-2.8621;-1.1459,1.9043,-2.4884;1.128,-1.3545,-.4072;1.7379,.037,.052;-3.271,1.4761,.7042;/R:/0/N:3,4,5,7,2,6,1/E:(1,2,3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.1,6.1 Restricted Restricted Point Charge Nuclei Frozen Orbital(s) 3 1 1.93000 78.39000 conjugate-gradient 1000 1.0E-08 0.00000 t21.W ADF 2019 Jun23-2023 21:50:20 1 1 Tungsten TZP 4d t21.O ADF 2019 Jun23-2023 21:50:19 1 1 Oxygen TZP 1s t21.H ADF 2019 Jun23-2023 21:50:18 1 1 Hydrogen TZP 30.79 3.87 35.59 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 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 -12.936 -12.764 -12.576 -11.935 -11.750 -11.538 -11.325 -11.075 -11.007 -9.858 -4.087 -3.615 -2.759 -1.565 -0.736 -0.213 0.067 0.528 0.905 1.462 A A A A A A A A A A A A A A A A A A A A 0.00000000008146 0.00004126631350 0.00006655630306 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 W O O O O O O H H H H H H H H 2.6334 -0.6945 -0.6157 -0.6194 -0.6484 -0.6939 -0.6413 0.4018 0.4170 0.4120 0.4191 0.4059 0.4058 0.4102 0.4079 2.0908 1.9820 1.8295 1.8306 1.8320 1.9817 1.8276 0.5269 0.5136 0.5176 0.5121 0.5239 0.5228 0.5188 0.5211 6.0910 4.6703 4.7536 4.7558 4.7881 4.6700 4.7863 0.0714 0.0693 0.0704 0.0688 0.0702 0.0713 0.0710 0.0710 3.1562 0.0421 0.0326 0.0329 0.0283 0.0421 0.0274 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14.0286 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 0.0000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 W O O O O O O H H H H H H H H 2.622082 -0.696372 -0.196834 -0.196890 -0.213457 -0.696509 -0.215175 0.194867 0.194923 0.201001 0.193635 0.193278 0.207004 0.201578 0.206870 1.947315 -0.557722 -0.578769 -0.581963 -0.661390 -0.558455 -0.663792 0.466552 0.446195 0.456373 0.444622 0.464286 0.459860 0.456751 0.460137 2.224380 -0.624594 -0.593561 -0.638527 -0.717068 -0.633309 -0.751859 0.464680 0.489458 0.445065 0.460513 0.488693 0.467310 0.436291 0.482528 -5.60649837 12.04101389 -8.04232248 15.52732400 14.39243578 -17.84084842 12.37680651 -2.26941434 -8.54650943 -12.12302144 -59.8048 74.6698 -18.6321 -77.1097 -9.7671 -90.6439 -26.544 2.00 16 A 46.04 45.94 1.25 1.10 1.09 1 1 2 1 1 S S S D:z2 D:x2-y2 -26.243 -26.243 -6.205 -4.351 -4.351 2.00 2.00 2.00 0.80 0.80 6 2 1 1 1 O O W W W -26.301 2.00 17 A 44.42 44.26 6.71 1.49 1.21 1.05 -1.04 1 1 1 1 1 1 2 S S D:z2 P:z D:x2-y2 D:xy P:z -26.243 -26.243 -4.351 -45.483 -4.351 -4.351 0.098 2.00 2.00 0.80 2.00 0.80 0.80 0.00 2 6 1 1 1 1 1 O O W W W W W -17.672 2.00 18 A 27.61 25.70 6.27 5.88 5.57 5.13 4.70 3.06 1.92 1.57 1.20 1.19 1.05 1 1 1 1 1 1 1 1 1 1 2 2 1 P:z P:y S S P:x S S P:z P:z P:y S S D:yz -9.877 -9.877 -6.641 -6.641 -9.877 -6.641 -6.641 -9.877 -9.877 -9.877 2.836 2.836 -4.351 1.33 1.33 1.00 1.00 1.33 1.00 1.00 1.33 1.33 1.33 0.00 0.00 0.80 4 3 14 13 3 10 15 3 7 5 14 13 1 O O H H O H H O O O H H W -17.592 2.00 19 A 36.93 24.60 6.59 5.91 5.46 4.78 3.65 2.05 1.39 1.29 1.16 1.05 1 1 1 1 1 1 1 1 2 2 2 2 P:z P:y S S S S P:x P:z S S S S -9.877 -9.877 -6.641 -6.641 -6.641 -6.641 -9.877 -9.877 2.836 2.836 2.836 2.836 1.33 1.33 1.00 1.00 1.00 1.00 1.33 1.33 0.00 0.00 0.00 0.00 4 3 15 10 13 14 3 3 15 10 13 14 O O H H H H O O H H H H -17.275 2.00 20 A 33.51 24.97 6.30 5.51 5.35 4.34 3.01 2.07 1.50 1.45 1.28 1.14 1.01 1 1 1 1 1 1 1 1 1 2 2 1 1 P:z P:y S S S S P:z P:z P:x S S D:yz P:x -9.877 -9.877 -6.641 -6.641 -6.641 -6.641 -9.877 -9.877 -9.877 2.836 2.836 -4.351 -9.877 1.33 1.33 1.00 1.00 1.00 1.00 1.33 1.33 1.33 0.00 0.00 0.80 1.33 7 5 9 11 8 12 5 4 5 9 11 1 3 O O H H H H O O O H H W O -16.905 2.00 21 A 34.61 26.15 7.26 6.35 5.38 4.59 3.93 1.83 1.63 1 1 1 1 1 1 1 2 2 P:y P:z S S S S P:x S S -9.877 -9.877 -6.641 -6.641 -6.641 -6.641 -9.877 2.836 2.836 1.33 1.33 1.00 1.00 1.00 1.00 1.33 0.00 0.00 5 7 12 8 11 9 7 12 8 O O H H H H O H H -16.273 2.00 22 A 30.46 25.75 7.26 4.48 3.18 2.41 2.22 1.85 1.77 1.67 1.58 1.30 1.27 1.17 1.09 1.07 1.01 1 1 1 1 2 1 1 3 1 1 1 1 1 1 1 1 1 P:x P:x P:y D:xy S P:y D:z2 S D:x2-y2 P:z P:y S S P:y S P:x S -9.877 -9.877 -9.877 -4.351 -6.205 -9.877 -4.351 1.582 -4.351 -9.877 -9.877 -6.641 -6.641 -9.877 -6.641 -9.877 -6.641 1.33 1.33 1.33 0.80 2.00 1.33 0.80 0.00 0.80 1.33 1.33 1.00 1.00 1.33 1.00 1.33 1.00 4 3 3 1 1 4 1 1 1 5 7 15 13 5 14 7 10 O O O W W O W W W O O H H O H O H -15.330 2.00 23 A 22.51 19.71 15.44 4.92 3.73 2.59 2.27 2.08 2.00 1.75 1.73 1.58 1.57 1.48 1.32 1.01 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 P:z P:y P:x D:xy P:y P:x P:x S D:x2-y2 S S S P:y S P:z D:z2 -9.877 -9.877 -9.877 -4.351 -9.877 -9.877 -9.877 -6.641 -4.351 -6.641 -26.243 -6.205 -9.877 -26.243 -9.877 -4.351 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.00 0.80 1.00 2.00 2.00 1.33 2.00 1.33 0.80 5 7 7 1 5 5 4 8 1 12 7 1 6 5 2 1 O O O W O O O H W H O W O O O W -15.063 2.00 24 A 32.95 26.37 5.46 5.18 3.17 2.68 1.99 1.97 1.86 1.86 1.72 1.49 1.43 1.13 1 1 1 1 1 1 1 1 1 1 1 1 1 2 P:x P:x P:z P:y P:z P:y S S S S D:xy D:x2-y2 D:xz P:x -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -26.243 -26.243 -6.641 -6.641 -4.351 -4.351 -4.351 0.098 1.33 1.33 1.33 1.33 1.33 1.33 2.00 2.00 1.00 1.00 0.80 0.80 0.80 0.00 4 3 5 3 3 7 4 3 10 14 1 1 1 1 O O O O O O O O H H W W W W -14.920 2.00 25 A 26.20 15.03 8.61 8.24 3.59 3.41 2.65 2.58 2.30 2.26 2.23 1.76 1.64 1.53 1.45 1.38 1.37 1.31 1.23 1.10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y D:z2 P:x P:x P:z P:x P:z S P:y S P:y S P:x S S D:x2-y2 S D:xy P:z -9.877 -9.877 -4.351 -9.877 -9.877 -9.877 -9.877 -9.877 -6.641 -9.877 -6.641 -9.877 -26.243 -9.877 -26.243 -26.243 -4.351 -26.243 -4.351 -9.877 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.00 1.33 1.00 1.33 2.00 1.33 2.00 2.00 0.80 2.00 0.80 1.33 5 7 1 7 4 2 5 7 11 6 9 3 5 3 7 2 1 6 1 6 O O W O O O O O H O H O O O O O W O W O -12.936 2.00 26 A 16.65 14.89 14.78 12.23 8.01 7.60 3.88 3.72 3.64 2.40 1.80 1.41 1 1 1 1 1 1 1 1 1 1 1 1 D:yz P:y P:y P:z P:z P:x P:z P:y D:x2-y2 D:z2 P:y P:x -4.351 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -4.351 -4.351 -9.877 -9.877 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 1.33 1 4 2 3 6 6 2 6 1 1 3 4 W O O O O O O O W W O O -12.764 2.00 27 A 12.61 12.17 10.60 10.20 8.92 7.98 7.26 6.39 3.97 3.33 2.53 2.51 2.02 1.14 1.08 1.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y D:xz P:z P:x P:z P:y D:yz P:y D:x2-y2 P:x P:z P:y P:x P:y P:x P:x -9.877 -4.351 -9.877 -9.877 -9.877 -9.877 -4.351 -9.877 -4.351 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 0.80 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 1.33 4 1 6 2 3 6 1 2 1 5 2 7 7 3 6 3 O W O O O O W O W O O O O O O O -12.576 2.00 28 A 29.94 26.16 8.37 8.21 7.19 4.10 3.57 2.58 1.53 1 1 1 1 1 1 1 1 1 P:y P:z P:x P:x P:x D:xz D:x2-y2 D:xy P:x -9.877 -9.877 -9.877 -9.877 -9.877 -4.351 -4.351 -4.351 -9.877 1.33 1.33 1.33 1.33 1.33 0.80 0.80 0.80 1.33 4 3 2 3 6 1 1 1 5 O O O O O W W W O -11.935 2.00 29 A 25.53 17.14 12.19 6.07 5.09 4.59 3.61 3.57 2.45 2.26 2.19 1.61 1.58 1.46 1.41 1.22 1.10 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 P:z P:y P:x D:z2 P:x P:x P:z P:z P:y D:z2 P:y S S P:y S D:x2-y2 D:yz -9.877 -9.877 -9.877 -4.351 -9.877 -9.877 -9.877 -9.877 -9.877 4.572 -9.877 -26.243 -26.243 -9.877 -26.243 -4.351 -4.351 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 1.33 0.00 1.33 2.00 2.00 1.33 2.00 0.80 0.80 2 6 5 1 7 6 6 5 7 1 2 2 6 4 5 1 1 O O O W O O O O O W O O O O O W W -11.750 2.00 30 A 16.85 12.59 11.72 10.12 8.23 7.76 4.70 3.42 3.17 2.96 2.82 2.26 1.90 1.67 1.20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:y P:x P:x P:x D:xz D:xy P:y P:y P:z P:y P:x D:yz P:z -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -4.351 -4.351 -9.877 -9.877 -9.877 -9.877 -9.877 -4.351 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 1.33 1.33 1.33 1.33 0.80 1.33 3 7 4 5 6 2 1 1 6 2 2 7 4 1 5 O O O O O O W W O O O O O W O -11.538 2.00 31 A 34.88 16.62 16.31 4.93 3.65 3.59 3.27 1.87 1.86 1.59 1.44 1.28 1.23 1 1 1 1 1 1 1 1 1 1 1 2 1 P:x P:y P:x P:y P:z P:y P:z P:x P:z D:x2-y2 P:x P:x P:y -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -4.351 -9.877 0.098 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.00 1.33 5 7 7 4 5 6 3 4 7 1 6 1 3 O O O O O O O O O W O W O -11.325 2.00 32 A 22.07 14.24 13.27 9.62 9.06 6.34 4.27 2.55 2.36 2.33 2.22 1.55 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:x P:y P:x P:x P:x P:y D:xz P:y D:x2-y2 P:z -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -4.351 -9.877 -4.351 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 2 6 7 6 6 2 5 2 1 7 1 3 O O O O O O O O W O W O -11.075 2.00 33 A 15.58 14.70 14.08 10.12 9.09 6.86 5.65 5.14 4.47 2.87 2.85 1.07 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:x P:y P:z P:x P:x P:z P:x P:y P:z D:xy D:xz -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 -4.351 -4.351 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 6 5 7 2 6 7 5 2 2 6 1 1 O O O O O O O O O O W W -11.007 2.00 34 A 27.72 20.12 11.34 9.45 5.65 3.43 3.42 3.03 2.79 2.58 1.91 1.78 1.54 1 1 1 1 1 1 1 1 1 1 1 2 1 P:x P:x P:y P:z P:y D:xz P:y P:x D:x2-y2 D:xy P:z P:x P:x -9.877 -9.877 -9.877 -9.877 -9.877 -4.351 -9.877 -9.877 -4.351 -4.351 -9.877 0.098 -9.877 1.33 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 0.80 1.33 0.00 1.33 2 6 4 3 2 1 6 5 1 1 5 1 3 O O O O O W O O W W O W O -9.858 2.00 35 A 40.43 39.17 7.56 6.48 2.06 1.89 1 1 1 1 1 1 P:y P:z P:y P:x P:x P:z -9.877 -9.877 -9.877 -9.877 -9.877 -9.877 1.33 1.33 1.33 1.33 1.33 1.33 2 6 6 2 6 2 O O O O O O -4.087 0.00 36 A 21.73 20.18 18.80 10.83 10.31 3.73 1.21 1.09 1.08 1.00 1.00 1 1 1 1 1 1 1 1 2 1 2 D:x2-y2 D:xz D:xy P:x P:x D:yz P:y P:y D:x2-y2 P:x D:xz -4.351 -4.351 -4.351 -9.877 -9.877 -4.351 -9.877 -9.877 4.572 -9.877 4.572 0.80 0.80 0.80 1.33 1.33 0.80 1.33 1.33 0.00 1.33 0.00 1 1 1 6 2 1 2 7 1 5 1 W W W O O W O O W O W -3.615 0.00 37 A 35.58 19.18 15.34 13.97 3.35 2.16 1.40 1.02 1 1 1 1 1 2 1 1 D:xz D:x2-y2 P:x P:x D:xy D:xz P:y P:z -4.351 -4.351 -9.877 -9.877 -4.351 4.572 -9.877 -9.877 0.80 0.80 1.33 1.33 0.80 0.00 1.33 1.33 1 1 2 6 1 1 6 6 W W O O W W O O -2.759 0.00 38 A 44.04 14.20 12.03 8.60 4.60 2.51 2.49 1.92 1.31 1.16 1 1 1 1 2 1 1 1 1 1 D:yz P:y P:z D:xy D:yz S S P:x D:xz D:x2-y2 -4.351 -9.877 -9.877 -4.351 4.572 -6.641 -6.641 -9.877 -4.351 -4.351 0.80 1.33 1.33 0.80 0.00 1.00 1.00 1.33 0.80 0.80 1 2 6 1 1 9 11 6 1 1 W O O W W H H O W W -1.565 0.00 39 A 12.19 11.81 7.97 7.44 7.23 6.21 4.73 4.67 3.03 2.91 2.60 2.60 2.34 2.34 2.31 1.91 -1.83 -1.82 1.75 1.66 1.48 1.43 1.35 1.22 1.20 2 1 1 1 1 1 1 1 2 2 2 2 1 1 1 1 2 2 1 1 1 1 1 2 2 S D:xy D:z2 S S D:x2-y2 S S S S S S P:y S S P:y S S P:x P:z S S D:xz S S -6.205 -4.351 -4.351 -6.641 -6.641 -4.351 -6.641 -6.641 2.836 2.836 2.836 2.836 -9.877 -26.243 -26.243 -9.877 26.213 26.213 -9.877 -9.877 -6.641 -6.641 -4.351 2.836 2.836 2.00 0.80 0.80 1.00 1.00 0.80 1.00 1.00 0.00 0.00 0.00 0.00 1.33 2.00 2.00 1.33 0.00 0.00 1.33 1.33 1.00 1.00 0.80 0.00 0.00 1 1 1 10 14 1 13 15 10 14 13 15 6 3 4 4 4 3 3 2 11 9 1 11 9 W W W H H W H H H H H H O O O O O O O O H H W H H -0.736 0.00 40 A 11.92 11.54 7.82 7.18 6.90 6.84 6.54 4.86 3.89 3.64 3.51 3.38 3.14 2.81 2.10 1.96 1.40 1.19 1.13 -1.12 1.03 1 1 3 1 1 2 2 1 1 1 1 2 2 1 1 1 1 1 1 2 1 S S S D:z2 D:xy S S D:x2-y2 S D:yz S S S P:y P:z P:x P:x D:xz P:y S P:y -6.641 -6.641 1.582 -4.351 -4.351 2.836 2.836 -4.351 -6.641 -4.351 -6.641 2.836 2.836 -9.877 -9.877 -9.877 -9.877 -4.351 -9.877 -6.205 -9.877 1.00 1.00 0.00 0.80 0.80 0.00 0.00 0.80 1.00 0.80 1.00 0.00 0.00 1.33 1.33 1.33 1.33 0.80 1.33 2.00 1.33 12 8 1 1 1 12 8 1 11 1 9 11 9 6 2 3 4 1 2 1 4 H H W W W H H W H W H H H O O O O W O W O -0.213 0.00 41 A 10.75 10.72 7.62 7.55 7.34 6.63 5.90 5.86 5.65 5.27 -4.27 4.26 3.87 3.14 3.10 2.85 2.68 2.36 1.11 -1.06 1.05 1 1 1 2 2 1 1 1 1 1 2 2 2 2 2 2 2 1 1 2 1 S S S S S S S S S S P:x S S S S S S D:z2 P:z D:z2 D:x2-y2 -6.641 -6.641 -6.641 2.836 2.836 -6.641 -6.641 -6.641 -6.641 -6.641 0.098 2.836 2.836 2.836 2.836 2.836 2.836 -4.351 -9.877 4.572 -4.351 1.00 1.00 1.00 0.00 0.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 1.33 0.00 0.80 14 10 8 14 10 12 13 9 15 11 1 9 11 8 13 15 12 1 2 1 1 H H H H H H H H H H W H H H H H H W O W W 0.067 0.00 42 A 8.62 8.37 7.91 6.62 6.27 6.05 5.99 5.85 5.45 4.41 4.01 3.79 3.68 3.11 2.57 2.29 2.10 2.00 1.93 1.45 1 1 1 2 1 2 1 1 1 1 1 2 2 1 1 2 1 2 2 1 S D:z2 S S S S S S S S S S S P:z P:y S D:xy S P:z P:z -6.641 -4.351 -6.641 2.836 -6.641 2.836 -6.641 -6.641 -6.641 -6.641 -6.641 2.836 2.836 -9.877 -9.877 2.836 -4.351 2.836 0.098 -9.877 1.00 0.80 1.00 0.00 1.00 0.00 1.00 1.00 1.00 1.00 1.00 0.00 0.00 1.33 1.33 0.00 0.80 0.00 0.00 1.33 13 1 15 13 9 15 14 11 10 8 12 9 11 2 6 14 1 10 1 6 H W H H H H H H H H H H H O O H W H W O 0.528 0.00 43 A 13.85 11.96 10.47 10.40 10.00 7.65 6.80 6.15 5.96 4.00 3.36 -3.31 2.86 2.66 2.52 -2.02 1.99 1.95 1.67 -1.59 -1.40 -1.17 3 1 1 1 1 2 2 2 2 1 2 2 1 1 1 2 1 1 1 2 2 2 S S S S S S S S S D:xy S D:xy D:x2-y2 S D:z2 P:y P:x S P:x P:z P:x P:z 1.582 -6.641 -6.641 -6.641 -6.641 2.836 2.836 2.836 2.836 -4.351 -6.205 4.572 -4.351 -6.641 -4.351 0.098 -9.877 -6.641 -9.877 0.098 10.312 10.312 0.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.80 2.00 0.00 0.80 1.00 0.80 0.00 1.33 1.00 1.33 0.00 0.00 0.00 1 15 13 12 8 15 13 12 8 1 1 1 1 11 1 1 4 9 3 1 4 5 W H H H H H H H H W W W W H W W O H O W O O 0.905 0.00 44 A 19.97 9.83 9.73 7.64 7.39 7.01 6.82 4.32 3.70 3.54 3.32 3.26 3.06 2.69 2.47 2.35 -2.05 -1.72 1.56 -1.54 1.52 1.48 -1.25 -1.20 1 1 1 2 2 1 1 1 1 1 1 1 1 2 2 1 2 2 1 2 1 1 2 2 D:z2 S S S S S S P:z D:xy S D:x2-y2 S P:y S S P:z P:z S P:z S D:yz P:y D:z2 P:y -4.351 -6.641 -6.641 2.836 2.836 -6.641 -6.641 -9.877 -4.351 -6.641 -4.351 -6.641 -9.877 2.836 2.836 -9.877 10.312 2.836 -9.877 2.836 -4.351 -9.877 4.572 10.312 0.80 1.00 1.00 0.00 0.00 1.00 1.00 1.33 0.80 1.00 0.80 1.00 1.33 0.00 0.00 1.33 0.00 0.00 1.33 0.00 0.80 1.33 0.00 0.00 1 11 9 9 11 13 15 2 1 10 1 14 6 13 15 5 5 12 6 8 1 7 1 7 W H H H H H H O W H W H O H H O O H O H W O W O Jun23-2023 21:50:18 Nodes: 1 Procs: 1 Jun23-2023 21:50:18 Nodes: 1 Procs: 1 0 Jun23-2023 21:50:18 Nodes: 1 Procs: 1 Jun23-2023 21:50:19 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun23-2023 21:50:19 Nodes: 1 Procs: 1 Jun23-2023 21:50:20 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun23-2023 21:50:26 Nodes: 1 Procs: 28 *** (NO TITLE) *** 2