NOSYM 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Jun23-2023 12:21:46 Hydrogen (TZP) SINGLE POINT DFT Becke88 Perdew86 TZP TZP TZP 279.8364 AuxInfo=1/1/N:5;7;3;4;2;6;1/rA:13nWO1OOOO1OHHHHHH/rB:s1;s1;s1;;s1;;s7;s7;s4;s5;s5;s3;/rC:-1.0535,.1684,.0919;-.9568,-.0868,1.8117;.7941,-.0541,-.5195;-2.5412,1.4215,.0883;-1.1226,1.0264,-2.2267;-1.7477,-1.3049,-.5256;.0548,2.2666,.3082;.8785,2.3133,-.219;-.4858,3.0293,.0202;-2.7484,1.8004,-.7891;-1.6422,.4147,-2.7886;-.2038,.9135,-2.5484;.9572,-.9403,-.8994;/R:/0/N:3,4,2,6,1;5;7/E:(1,2)(3,4);;/CRV:3.1,4.1;; VWN Restricted Restricted Point Charge Nuclei Frozen Orbital(s) 3 1 1.93000 78.39000 conjugate-gradient 1000 1.0E-08 0.00000 t21.W ADF 2019 Jun23-2023 12:21:44 1 1 Tungsten TZP 4d t21.O ADF 2019 Jun23-2023 12:21:43 1 1 Oxygen TZP 1s t21.H ADF 2019 Jun23-2023 12:21:42 1 1 Hydrogen TZP 11.39 2.26 14.44 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 -9.484 -9.287 -9.188 -8.769 -8.398 -8.331 -7.936 -7.442 -7.335 -7.035 -2.325 -2.072 -1.980 -0.890 0.183 0.380 0.596 0.963 1.105 1.844 A A A A A A A A A A A A A A A A A A A A 0.00000000008511 0.00004167779884 0.00006387982854 1 2 3 4 5 6 7 8 9 10 11 12 13 W O O O O O O H H H H H H 2.3203 -0.7864 -0.8210 -0.7980 -0.6953 -0.7906 -0.6579 0.3869 0.3945 0.3213 0.3972 0.4003 0.3287 2.1639 1.9607 1.8749 1.8770 1.8585 1.9590 1.8514 0.5359 0.5300 0.5710 0.5299 0.5220 0.5689 6.1533 4.7914 4.9133 4.8891 4.8018 4.7965 4.7721 0.0773 0.0755 0.1077 0.0729 0.0777 0.1024 3.3358 0.0343 0.0328 0.0319 0.0350 0.0351 0.0343 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14.0268 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 W O O O O O O H H H H H H 2.464502 -0.828906 -0.568919 -0.579551 -0.217250 -0.826035 -0.219461 0.144546 0.144785 0.103240 0.144335 0.134190 0.104526 1.898701 -0.694360 -0.728353 -0.787581 -0.578759 -0.712154 -0.696712 0.412836 0.417497 0.390980 0.371877 0.351760 0.354269 2.107203 -0.757383 -0.812341 -0.781811 -0.705652 -0.767089 -0.717603 0.441531 0.410015 0.385779 0.413187 0.391979 0.392185 3.29144303 5.39017887 -9.45689997 11.37192079 -9.53211441 -5.43504450 8.55131760 7.42113672 -6.01964908 2.11097769 -51.7663 67.2437 -26.7703 -64.1764 -1.4145 -76.8837 -24.707 2.00 14 A 43.75 39.81 5.65 5.36 -1.47 1.09 1.06 1 1 1 1 2 1 1 S S S S S P:z D:xy -24.141 -24.141 -6.626 -6.626 -5.837 -9.204 -4.634 2.00 2.00 1.00 1.00 2.00 1.33 0.80 4 3 10 13 1 4 1 O O H H W O W -24.354 2.00 15 A 44.74 40.83 5.78 5.62 -1.70 1.22 1.08 1 1 1 1 2 1 1 S S S S P:x P:z P:y -24.141 -24.141 -6.626 -6.626 -0.650 -9.204 -9.204 2.00 2.00 1.00 1.00 0.00 1.33 1.33 3 4 10 13 1 4 3 O O H H W O O -22.741 2.00 16 A 55.18 36.91 1.38 1.29 1 1 2 1 S S S D:xy -24.141 -24.141 -5.837 -4.634 2.00 2.00 2.00 0.80 6 2 1 1 O O W W -22.531 2.00 17 A 54.23 35.76 5.37 1.67 1.41 1 1 1 1 1 S S D:z2 D:yz P:z -24.141 -24.141 -4.634 -4.634 -43.331 2.00 2.00 0.80 0.80 2.00 2 6 1 1 1 O O W W W -14.330 2.00 18 A 45.12 14.57 11.92 11.77 3.30 2.36 1.96 1.63 1.49 1 1 1 1 1 2 2 1 1 P:x P:y S S P:y S S P:x P:z -9.204 -9.204 -6.626 -6.626 -9.204 2.536 2.536 -9.204 -9.204 1.33 1.33 1.00 1.00 1.33 0.00 0.00 1.33 1.33 7 7 9 8 3 9 8 5 7 O O H H O H H O O -14.074 2.00 19 A 56.05 12.17 12.06 6.52 2.29 2.22 2.06 1.64 1 1 1 1 2 2 1 1 P:x S S P:y S S P:x P:z -9.204 -6.626 -6.626 -9.204 2.536 2.536 -9.204 -9.204 1.33 1.00 1.00 1.33 0.00 0.00 1.33 1.33 5 11 12 5 12 11 7 5 O H H O H H O O -12.675 2.00 20 A 20.39 10.84 10.64 7.45 6.92 6.35 5.05 4.17 3.69 2.66 2.17 1.92 1.86 1.82 1.68 1.43 1.18 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 P:z P:y P:y P:x S P:x P:z S D:z2 D:x2-y2 P:x S S D:xz S P:y P:z -9.204 -9.204 -9.204 -9.204 -6.626 -9.204 -9.204 -6.626 -4.634 -4.634 -9.204 2.536 -5.837 -4.634 -24.141 -9.204 -9.204 1.33 1.33 1.33 1.33 1.00 1.33 1.33 1.00 0.80 0.80 1.33 0.00 2.00 0.80 2.00 1.33 1.33 4 4 3 3 10 4 3 13 1 1 7 10 1 1 4 7 5 O O O O H O O H W W O H W W O O O -12.183 2.00 21 A 23.02 13.75 6.16 6.14 6.09 5.45 4.42 4.23 3.79 2.90 2.77 2.39 2.02 1.81 1.79 1.11 1.10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 P:y P:z D:xy S P:x P:z P:z S P:y S P:y P:x S D:yz P:x S P:x -9.204 -9.204 -4.634 -6.626 -9.204 -9.204 -9.204 -6.626 -9.204 -24.141 -9.204 -9.204 -24.141 -4.634 -9.204 2.536 -9.204 1.33 1.33 0.80 1.00 1.33 1.33 1.33 1.00 1.33 2.00 1.33 1.33 2.00 0.80 1.33 0.00 1.33 3 4 1 13 7 5 3 10 4 3 7 3 4 1 4 13 5 O O W H O O O H O O O O O W O H O -11.473 2.00 22 A 35.40 14.74 4.96 4.75 3.82 2.91 2.85 2.80 2.80 2.70 2.14 2.09 1.67 1.58 1.40 1.37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:z S D:x2-y2 P:x D:yz S P:y P:x P:y D:xy P:z S P:x S P:y -9.204 -9.204 -24.141 -4.634 -9.204 -4.634 -6.626 -9.204 -9.204 -9.204 -4.634 -9.204 -6.626 -9.204 -24.141 -9.204 1.33 1.33 2.00 0.80 1.33 0.80 1.00 1.33 1.33 1.33 0.80 1.33 1.00 1.33 2.00 1.33 7 7 7 1 7 1 9 3 3 6 1 5 8 6 6 4 O O O W O W H O O O W O H O O O -11.214 2.00 23 A 41.94 8.08 7.81 5.27 4.39 2.81 2.73 2.61 2.38 2.11 2.09 2.01 1.91 1.66 1.13 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 P:z P:y P:x S P:x P:y P:y P:y S S S D:xy P:z D:x2-y2 D:yz -9.204 -9.204 -9.204 -24.141 -9.204 -9.204 -9.204 -9.204 -6.626 -6.626 -5.837 -4.634 -9.204 -4.634 -4.634 1.33 1.33 1.33 2.00 1.33 1.33 1.33 1.33 1.00 1.00 2.00 0.80 1.33 0.80 0.80 5 5 4 5 5 3 7 4 12 11 1 1 2 1 1 O O O O O O O O H H W W O W W -10.113 2.00 24 A 18.10 12.16 12.15 11.68 11.54 5.24 3.84 3.33 3.10 2.36 1.94 1.76 1.59 1.55 1.35 1.11 1.10 1.10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 D:z2 P:z P:z P:y P:y D:yz P:z P:z P:x P:z S P:x P:y P:z D:x2-y2 P:x P:z D:z2 -4.634 -9.204 -9.204 -9.204 -9.204 -4.634 -9.204 -9.204 -9.204 -9.204 -24.141 -9.204 -9.204 -9.204 -4.634 -9.204 -0.650 3.974 0.80 1.33 1.33 1.33 1.33 0.80 1.33 1.33 1.33 1.33 2.00 1.33 1.33 1.33 0.80 1.33 0.00 0.00 1 6 2 5 2 1 5 3 4 7 2 3 6 4 1 2 1 1 W O O O O W O O O O O O O O W O W W -9.787 2.00 25 A 18.49 18.25 11.10 9.47 7.77 7.02 6.35 5.21 3.42 2.48 1.97 -1.15 1.08 1.06 1 1 1 1 1 1 1 1 1 1 1 2 1 1 D:xz P:x P:z P:z P:y D:x2-y2 P:z P:z D:xy P:x P:y D:xz P:x P:y -4.634 -9.204 -9.204 -9.204 -9.204 -4.634 -9.204 -9.204 -4.634 -9.204 -9.204 3.974 -9.204 -9.204 0.80 1.33 1.33 1.33 1.33 0.80 1.33 1.33 0.80 1.33 1.33 0.00 1.33 1.33 1 2 7 3 4 1 6 4 1 6 3 1 7 7 W O O O O W O O W O O W O O -9.484 2.00 26 A 22.96 10.38 9.94 9.67 5.75 5.04 4.97 4.96 3.40 2.85 2.12 1.88 1.35 1.32 1.13 1.10 1.06 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 P:y D:yz P:y P:y P:x P:z P:z P:z D:xy P:y D:xz P:x S P:y S D:yz P:x S -9.204 -4.634 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.634 -9.204 -4.634 -9.204 -24.141 -9.204 -24.141 3.974 -9.204 -24.141 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 2.00 1.33 2.00 0.00 1.33 2.00 6 1 5 2 3 7 2 4 1 7 1 4 7 3 5 1 5 6 O W O O O O O O W O W O O O O W O O -9.287 2.00 27 A 19.96 14.17 13.19 12.58 6.36 4.82 4.34 3.67 3.43 1.81 1.68 1.52 1.42 1.30 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:y D:x2-y2 P:z D:xz P:z P:x D:xy S S -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.634 -9.204 -4.634 -9.204 -9.204 -4.634 -24.141 -24.141 1.33 1.33 1.33 1.33 1.33 1.33 0.80 1.33 0.80 1.33 1.33 0.80 2.00 2.00 7 4 5 6 2 6 1 4 1 2 5 1 5 7 O O O O O O W O W O O W O O -9.188 2.00 28 A 26.15 14.18 10.46 8.82 4.65 4.39 4.07 3.36 2.95 2.86 2.04 1.89 1.38 1.31 1.20 1.19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:x P:z D:yz P:y D:xz P:z D:xy P:y P:y P:z P:y P:z S P:x S -9.204 -9.204 -9.204 -4.634 -9.204 -4.634 -9.204 -4.634 -9.204 -9.204 -9.204 -9.204 -9.204 -6.626 -9.204 -24.141 1.33 1.33 1.33 0.80 1.33 0.80 1.33 0.80 1.33 1.33 1.33 1.33 1.33 1.00 1.33 2.00 3 6 2 1 2 1 4 1 4 5 6 3 7 10 2 4 O O O W O W O W O O O O O H O O -8.769 2.00 29 A 15.28 10.80 9.76 7.95 7.22 6.12 5.30 3.88 3.30 3.30 3.09 3.08 2.72 2.28 2.13 1.98 1.82 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 P:y P:y P:x P:y P:y P:x P:z D:x2-y2 D:xy P:z P:z P:z P:x P:z D:z2 S P:z D:z2 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.634 -4.634 -9.204 -9.204 -9.204 -9.204 -9.204 -4.634 -24.141 -9.204 3.974 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.80 0.80 1.33 1.33 1.33 1.33 1.33 0.80 2.00 1.33 0.00 6 4 3 3 5 6 2 1 1 5 4 6 4 3 1 3 7 1 O O O O O O O W W O O O O O W O O W -8.398 2.00 30 A 22.16 11.73 11.61 11.21 6.25 5.71 5.69 5.53 3.92 3.36 2.70 2.25 1.30 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:y P:y P:z P:x P:z P:x P:z P:y P:y P:x D:x2-y2 P:y -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -4.634 -9.204 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 7 7 5 5 7 2 6 6 3 2 3 1 6 O O O O O O O O O O O W O -8.331 2.00 31 A 32.09 15.85 9.67 5.28 4.84 4.77 4.10 4.04 2.80 2.47 2.24 1.47 1.02 1 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:z P:y P:x P:x P:y P:z P:z P:y P:y P:z P:x S -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -24.141 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 2.00 2 6 6 3 6 5 3 5 7 3 7 7 2 O O O O O O O O O O O O O -7.936 2.00 32 A 17.40 14.56 14.22 10.83 9.73 5.84 4.55 4.15 3.86 2.21 2.11 1.89 1 1 1 1 1 1 1 1 1 1 1 1 P:x P:z P:x P:z P:y P:y P:z P:y P:x 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 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 4 2 3 4 3 5 2 3 5 6 7 O O O O O O O O O O O O -7.442 2.00 33 A 22.01 19.84 18.15 14.74 5.40 4.79 4.67 2.53 1.84 1 1 1 1 1 1 1 1 1 P:y P:x P:x P:z P:x P:y P:y P:y P:z -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 4 6 4 3 2 2 3 5 6 O O O O O O O O O -7.335 2.00 34 A 28.92 20.67 12.43 9.69 7.73 6.03 2.09 1.75 1.69 1.42 1.36 1.28 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x P:x P:y P:x P:x P:y P:z P:y 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 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 2 3 4 6 4 5 4 2 6 3 5 O O O O O O O O O O O O -7.035 2.00 35 A 38.01 33.13 13.65 8.91 1.69 1.00 1 1 1 1 1 1 P:y P:z P:y P:x P:y P:y -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 1.33 1.33 1.33 2 6 6 2 4 5 O O O O O O -2.325 0.00 36 A 15.25 14.42 14.09 13.70 13.37 4.47 3.11 2.25 2.18 1.63 1.59 1.41 1.40 1.36 1.31 1.11 1.06 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 P:x D:x2-y2 D:xz D:xy D:yz P:x P:y S D:z2 P:y P:x D:yz P:z D:x2-y2 P:y D:xz P:z -9.204 -4.634 -4.634 -4.634 -4.634 -9.204 -9.204 -6.626 -4.634 -9.204 -9.204 3.974 -9.204 3.974 -9.204 3.974 -9.204 1.33 0.80 0.80 0.80 0.80 1.33 1.33 1.00 0.80 1.33 1.33 0.00 1.33 0.00 1.33 0.00 1.33 6 1 1 1 1 2 2 13 1 6 4 1 6 1 4 1 3 O W W W W O O H W O O W O W O W O -2.072 0.00 37 A 27.08 15.40 10.72 10.31 9.96 4.27 3.11 2.33 2.19 1.90 1.55 1.34 1.19 1.10 1 1 1 1 1 1 1 1 2 1 1 1 1 2 D:yz D:x2-y2 D:xz P:z P:y P:x P:y D:xy D:yz S P:z P:y D:z2 D:x2-y2 -4.634 -4.634 -4.634 -9.204 -9.204 -9.204 -9.204 -4.634 3.974 -6.626 -9.204 -9.204 -4.634 3.974 0.80 0.80 0.80 1.33 1.33 1.33 1.33 0.80 0.00 1.00 1.33 1.33 0.80 0.00 1 1 1 6 2 2 6 1 1 11 3 4 1 1 W W W O O O O W W H O O W W -1.980 0.00 38 A 28.05 18.61 11.70 11.68 7.15 4.62 3.31 2.80 2.44 1.79 1.46 1.02 1 1 1 1 1 1 1 1 1 1 2 1 D:xz D:xy P:x D:x2-y2 P:x P:x D:yz P:x P:y S D:xz P:z -4.634 -4.634 -9.204 -4.634 -9.204 -9.204 -4.634 -9.204 -9.204 -6.626 3.974 -9.204 0.80 0.80 1.33 0.80 1.33 1.33 0.80 1.33 1.33 1.00 0.00 1.33 1 1 2 1 4 3 1 6 2 13 1 3 W W O W O O W O O H W O -0.890 0.00 39 A 10.48 9.28 8.19 7.53 7.31 6.96 6.55 6.20 6.02 5.80 5.66 4.75 4.70 3.75 1.02 3 1 2 1 1 2 1 2 2 1 2 2 2 1 1 S S S S S S S S S S S S S S D:xy 1.300 -6.626 -5.837 -6.626 -6.626 2.536 -6.626 2.536 2.536 -6.626 2.536 2.536 2.536 -6.626 -4.634 0.00 1.00 2.00 1.00 1.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 0.80 1 12 1 8 10 12 11 8 10 9 11 9 13 13 1 W H W H H H H H H H H H H H W 0.183 0.00 40 A 17.15 14.04 13.35 9.35 8.65 6.55 6.50 5.37 2.94 2.73 -2.10 1.87 -1.64 1.48 1.47 1.16 1.10 1.09 1.07 1.07 1 1 1 2 2 2 1 1 2 1 2 1 2 1 1 1 1 2 2 1 S S S S S S S D:z2 S P:z D:z2 P:z S S D:yz D:x2-y2 P:y P:z S P:y -6.626 -6.626 -6.626 2.536 2.536 2.536 -6.626 -4.634 2.536 -9.204 3.974 -9.204 24.443 -24.141 -4.634 -4.634 10.872 -0.650 2.536 -9.204 1.00 1.00 1.00 0.00 0.00 0.00 1.00 0.80 0.00 1.33 0.00 1.33 0.00 2.00 0.80 0.80 0.00 0.00 0.00 1.33 9 8 11 11 9 8 12 1 12 2 1 6 7 7 1 1 9 1 13 6 H H H H H H H W H O W O O O W W H W H O 0.380 0.00 41 A 17.63 10.38 4.90 4.07 3.94 3.71 3.66 3.52 3.45 3.37 3.35 3.04 3.04 2.99 2.62 2.60 2.47 2.46 2.08 2.00 1.93 1.69 1.67 1.64 1.34 1.33 1.17 -1.09 1.05 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 2 2 1 2 1 2 1 2 1 2 1 D:z2 D:xy D:x2-y2 S S P:z P:y S D:xz S S P:x S P:y S P:y P:y S P:z S P:z S S S D:yz S P:y S P:z -4.634 -4.634 -4.634 -6.626 -6.626 -9.204 -9.204 -5.837 -4.634 -6.626 -6.626 -9.204 -6.626 -0.650 -6.626 -9.204 -9.204 2.536 -0.650 2.536 -9.204 2.536 -24.141 2.536 -4.634 2.536 -9.204 24.443 -9.204 0.80 0.80 0.80 1.00 1.00 1.33 1.33 2.00 0.80 1.00 1.00 1.33 1.00 0.00 1.00 1.33 1.33 0.00 0.00 0.00 1.33 0.00 2.00 0.00 0.80 0.00 1.33 0.00 1.33 1 1 1 11 10 2 6 1 1 12 13 3 8 1 9 4 2 12 1 13 3 8 4 9 1 11 3 4 6 W W W H H O O W W H H O H W H O O H W H O H O H W H O O O 0.596 0.00 42 A 25.35 23.35 19.70 16.46 -4.59 3.92 3.63 2.76 2.67 -2.41 -1.92 1.89 1.56 -1.43 1.42 1.36 1.10 1.01 1 1 2 2 2 1 1 2 1 2 2 2 2 2 1 1 1 1 S S S S P:x S S S S P:y D:xz S S P:x P:y D:x2-y2 P:y P:x -6.626 -6.626 2.536 2.536 -0.650 -6.626 -6.626 2.536 -6.626 -0.650 3.974 2.536 2.536 9.644 -9.204 -4.634 10.872 -9.204 1.00 1.00 0.00 0.00 0.00 1.00 1.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.33 0.80 0.00 1.33 13 10 13 10 1 9 8 9 11 1 1 8 11 3 3 1 13 6 H H H H W H H H H W W H H O O W H O 0.963 0.00 43 A 34.65 33.72 12.82 7.03 6.41 3.63 -2.63 2.40 -2.32 1.83 1.71 -1.67 1.61 -1.60 -1.47 -1.34 -1.05 1.03 3 2 1 1 2 1 2 1 2 1 1 2 2 2 2 2 1 1 S S S D:z2 S S P:z D:xy S D:x2-y2 P:z P:z S S S P:y S S 1.300 -5.837 -6.626 -4.634 2.536 -6.626 -0.650 -4.634 2.536 -4.634 -9.204 9.644 2.536 24.443 2.536 -0.650 -6.626 -24.141 0.00 2.00 1.00 0.80 0.00 1.00 0.00 0.80 0.00 0.80 1.33 0.00 0.00 0.00 0.00 0.00 1.00 2.00 1 1 12 1 12 8 1 1 10 1 5 5 8 2 13 1 10 2 W W H W H H W W H W O O H O H W H O 1.105 0.00 44 A 19.20 10.08 9.54 7.99 7.32 6.79 5.43 5.35 3.35 3.18 3.11 2.86 2.86 2.80 2.74 2.47 -1.91 -1.81 -1.79 1.43 1.36 1.30 1 1 1 1 1 1 2 1 2 1 2 1 1 2 1 1 2 2 2 1 1 1 D:z2 D:yz D:xy S D:x2-y2 P:z S P:y S P:z P:z S P:y S P:z S D:z2 P:y P:z P:x D:xz S -4.634 -4.634 -4.634 -6.626 -4.634 -9.204 2.536 -9.204 2.536 -9.204 -0.650 -6.626 -9.204 2.536 -9.204 -6.626 3.974 9.644 9.644 -9.204 -4.634 -24.141 0.80 0.80 0.80 1.00 0.80 1.33 0.00 1.33 0.00 1.33 0.00 1.00 1.33 0.00 1.33 1.00 0.00 0.00 0.00 1.33 0.80 2.00 1 1 1 11 1 2 11 6 8 6 1 8 7 9 5 9 1 7 5 6 1 6 W W W H W O H O H O W H O H O H W O O O W O 1.844 0.00 45 A 29.13 19.96 18.80 7.91 6.01 -5.81 4.89 -4.45 3.96 3.71 -2.90 2.82 2.52 2.30 2.17 2.05 -1.86 1.63 -1.44 1.35 -1.33 -1.31 1.13 -1.05 1.01 1.01 1 1 1 2 1 2 2 2 2 1 2 3 1 1 1 2 2 3 2 1 2 2 1 2 1 2 S S S S S P:x S P:y S P:x D:xy S D:x2-y2 D:z2 P:y S P:y S P:y P:y P:z D:z2 P:z P:z S D:x2-y2 -6.626 -6.626 -6.626 -5.837 -6.626 9.644 2.536 9.644 2.536 -9.204 3.974 1.300 -4.634 -4.634 -9.204 2.536 9.644 41.229 9.644 -9.204 9.644 3.974 -9.204 9.644 -6.626 3.974 1.00 1.00 1.00 2.00 1.00 0.00 0.00 0.00 0.00 1.33 0.00 0.00 0.80 0.80 1.33 0.00 0.00 0.00 0.00 1.33 0.00 0.00 1.33 0.00 1.00 0.00 13 8 9 1 10 7 13 3 10 7 1 1 1 1 3 8 4 13 7 4 3 1 3 4 11 1 H H H W H O H O H O W W W W O H O H O O O W O O H W 2.158 0.00 46 A 36.26 28.91 14.76 9.33 -7.41 7.02 -4.20 3.13 -1.84 -1.76 1.70 1.37 1.28 1.28 1.09 1.09 1.07 1.05 1 1 1 1 2 1 2 1 2 2 2 1 1 3 1 2 1 2 S S S S P:x P:x S D:xy S P:y S P:y P:y S D:x2-y2 D:xz P:y P:y -6.626 -6.626 -6.626 -6.626 9.644 -9.204 2.536 -4.634 2.536 9.644 2.536 -9.204 -9.204 41.229 -4.634 3.974 -9.204 -0.650 1.00 1.00 1.00 1.00 0.00 1.33 0.00 0.80 0.00 0.00 0.00 1.33 1.33 0.00 0.80 0.00 1.33 0.00 11 12 10 9 5 5 12 1 11 5 10 7 5 11 1 1 4 1 H H H H O O H W H O H O O H W W O W 2.430 0.00 47 A 25.25 19.77 18.35 17.06 -6.00 5.15 5.05 -4.57 3.62 3.53 -3.19 1.93 -1.60 -1.53 1.47 1.36 1.35 1.32 1.31 -1.27 1.08 1.04 1.04 1 1 1 1 2 1 2 2 1 2 2 1 2 2 3 1 1 3 3 2 3 2 1 S S S S P:x S S P:x P:x S S P:x P:z P:y S D:z2 S S S P:x S P:z P:z -6.626 -6.626 -6.626 -6.626 9.644 -6.626 2.536 9.644 -9.204 -5.837 2.536 -9.204 9.644 9.644 1.300 -4.634 -6.626 41.229 41.229 9.644 41.229 -0.650 -9.204 1.00 1.00 1.00 1.00 0.00 1.00 0.00 0.00 1.33 2.00 0.00 1.33 0.00 0.00 0.00 0.80 1.00 0.00 0.00 0.00 0.00 0.00 1.33 8 12 9 10 7 13 10 5 7 1 8 5 4 7 1 1 11 8 12 4 10 1 4 H H H H O H H O O W H O O O W W H H H O H W O Jun23-2023 12:21:42 Nodes: 1 Procs: 1 Jun23-2023 12:21:42 Nodes: 1 Procs: 1 0 Jun23-2023 12:21:42 Nodes: 1 Procs: 1 Jun23-2023 12:21:43 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun23-2023 12:21:43 Nodes: 1 Procs: 1 Jun23-2023 12:21:44 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun23-2023 12:21:46 Nodes: 1 Procs: 28 *** (NO TITLE) *** 0