NOSYM 1 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Sep15-2023 11:37:28 Hydrogen (TZP) SINGLE POINT DFT Becke88 Perdew86 TZP TZP TZP 244.94550000000004 AuxInfo=1/1/N:8;3;4;5;1/rA:9nTaHOOOHHOH/rB:;s1;s1;s1;s4;s3;s1s2;s5;/rC:1.776,1.4799,3.2223;1.7429,.2614,.9536;.4642,2.7671,3.5932;1.5342,-.0491,4.2502;3.4286,2.2505,3.6204;2.0948,-.4346,4.9553;.0034,2.8798,4.4507;1.6075,1.1247,1.3983;4.2259,2.2838,3.0518;/R:/0/N:3,4,5,8,1/E:(1,2,3,4)/CRV:5.4 VWN Restricted Restricted Point Charge Nuclei Frozen Orbital(s) 3 1 1.93000 78.39000 conjugate-gradient 1000 1.0E-08 0.00000 t21.Ta ADF 2019 Sep15-2023 11:37:25 1 1 Tantalum TZP 4d t21.H ADF 2019 Sep15-2023 11:37:24 1 1 Hydrogen TZP t21.O ADF 2019 Sep15-2023 11:37:27 1 1 Oxygen TZP 1s 6.51 1.66 8.67 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 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 -13.555 -13.473 -10.516 -10.454 -9.927 -9.725 -9.454 -9.335 -8.988 -8.699 -3.043 -2.852 -1.507 -1.419 -1.248 -1.148 0.315 0.540 0.554 2.307 A A A A A A A A A A A A A A A A A A A A 0.00000000005634 0.00004335576743 0.00005732234487 1 2 3 4 5 6 7 8 9 Ta H O O O H H O H 2.5591 0.3391 -0.7375 -0.7202 -0.7302 0.3387 0.3376 -0.7279 0.3412 2.0814 0.5714 1.8760 1.8755 1.8767 0.5730 0.5715 1.8771 0.5695 6.0209 0.0895 4.8328 4.8171 4.8252 0.0883 0.0909 4.8220 0.0893 2.3065 0.0000 0.0287 0.0276 0.0283 0.0000 0.0000 0.0288 0.0000 14.0321 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 Ta H O O O H H O H 2.479163 0.164765 -0.541319 -0.530611 -0.535012 0.170450 0.158579 -0.530040 0.164026 1.831931 0.461457 -0.669333 -0.672744 -0.674777 0.464447 0.460123 -0.659808 0.458704 2.272851 0.386044 -0.813471 -0.741799 -0.703839 0.428371 0.453147 -0.673315 0.392009 10.82521314 4.43133809 16.63051873 20.33214573 -4.13781851 9.89059337 35.54884451 -31.17297102 20.60161354 35.31078953 -38.3934 42.2332 -12.5826 -38.7328 -3.2183 -50.6938 -27.491 2.00 5 A 37.05 24.05 16.36 5.68 4.08 2.82 2.42 2.37 2.07 1.49 1 1 1 1 1 1 1 1 1 1 F:z3 F:y F:z2y F:x F:z S F:z2x S S S -25.288 -25.288 -25.288 -25.288 -25.288 -24.141 -25.288 -24.141 -24.141 -24.141 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 1 1 1 1 1 7 1 9 8 6 Ta Ta Ta Ta Ta O Ta O O O -27.344 2.00 6 A 44.50 37.73 11.68 2.38 1.49 1.36 1 1 1 1 1 1 F:z2x F:xyz F:x F:z2y S F:z -25.288 -25.288 -25.288 -25.288 -24.141 -25.288 2.00 2.00 2.00 2.00 2.00 2.00 1 1 1 1 6 1 Ta Ta Ta Ta O Ta -27.340 2.00 7 A 44.75 25.36 11.81 8.95 6.39 1.16 1 1 1 1 1 1 F:y F:z3 F:x F:z2y F:xyz S -25.288 -25.288 -25.288 -25.288 -25.288 -24.141 2.00 2.00 2.00 2.00 2.00 2.00 1 1 1 1 1 9 Ta Ta Ta Ta Ta O -27.331 2.00 8 A 85.85 5.88 3.20 2.15 1.06 1 1 1 1 1 F:z F:z2x F:x F:z3 S -25.288 -25.288 -25.288 -25.288 -24.141 2.00 2.00 2.00 2.00 2.00 1 1 1 1 7 Ta Ta Ta Ta O -27.305 2.00 9 A 39.37 27.05 15.61 12.16 3.20 2.34 1 1 1 1 1 1 F:z2y F:z3 F:z2x F:xyz F:x F:y -25.288 -25.288 -25.288 -25.288 -25.288 -25.288 2.00 2.00 2.00 2.00 2.00 2.00 1 1 1 1 1 1 Ta Ta Ta Ta Ta Ta -27.286 2.00 10 A 28.39 25.68 22.34 17.06 3.97 2.38 1 1 1 1 1 1 F:xyz F:x F:z2y F:y F:z3 F:z2x -25.288 -25.288 -25.288 -25.288 -25.288 -25.288 2.00 2.00 2.00 2.00 2.00 2.00 1 1 1 1 1 1 Ta Ta Ta Ta Ta Ta -27.272 2.00 11 A 37.53 27.46 13.67 8.20 6.98 6.08 1 1 1 1 1 1 F:x F:z2x F:xyz F:z2y F:y F:z -25.288 -25.288 -25.288 -25.288 -25.288 -25.288 2.00 2.00 2.00 2.00 2.00 2.00 1 1 1 1 1 1 Ta Ta Ta Ta Ta Ta -25.702 2.00 12 A 35.19 22.25 14.20 7.92 4.43 3.64 -3.16 2.94 2.51 1.90 1.89 1.24 1 1 1 1 1 1 2 1 1 1 1 1 S S S S S F:z3 S S F:y F:z2y S S -24.141 -24.141 -24.141 -24.141 -6.626 -25.288 -5.581 -6.626 -25.288 -25.288 -6.626 -6.626 2.00 2.00 2.00 2.00 1.00 2.00 2.00 1.00 2.00 2.00 1.00 1.00 7 9 8 6 3 1 1 2 1 1 5 4 O O O O H Ta Ta H Ta Ta H H -25.493 2.00 13 A 44.75 28.98 9.71 5.28 3.80 1.63 1.52 -1.27 1.03 1 1 1 1 1 1 1 2 1 S S S S S F:z D:yz P:z S -24.141 -24.141 -24.141 -6.626 -6.626 -25.288 -3.726 -0.725 -6.626 2.00 2.00 2.00 1.00 1.00 2.00 0.60 0.00 1.00 7 9 8 3 2 1 1 1 5 O O O H H Ta Ta Ta H -25.448 2.00 14 A 53.35 29.10 6.62 3.37 1.70 1.20 1 1 1 1 1 1 S S S S D:z2 F:y -24.141 -24.141 -6.626 -6.626 -3.726 -25.288 2.00 2.00 1.00 1.00 0.60 2.00 8 9 5 2 1 1 O O H H Ta Ta -25.362 2.00 15 A 73.95 8.85 5.75 2.43 2.12 1.65 1.63 1 1 1 1 1 1 1 S S S S S D:xy P:z -24.141 -6.626 -24.141 -24.141 -24.141 -3.726 -9.204 2.00 1.00 2.00 2.00 2.00 0.60 1.33 6 4 8 9 7 1 6 O H O O O Ta O -13.903 2.00 16 A 19.37 14.23 13.39 8.28 7.62 6.43 6.34 2.99 2.67 2.53 2.30 1.88 1.48 1.41 1.23 1.14 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 3 P:z P:x P:y P:y S P:x P:z D:xy S S S S P:z S D:yz S -9.204 -9.204 -9.204 -9.204 -6.626 -9.204 -9.204 -3.726 -6.626 -5.581 -6.626 2.536 -9.204 -24.141 -3.726 1.195 1.33 1.33 1.33 1.33 1.00 1.33 1.33 0.60 1.00 2.00 1.00 0.00 1.33 2.00 0.60 0.00 7 8 7 9 3 7 9 1 5 1 2 3 8 7 1 1 O O O O H O O Ta H Ta H H O O Ta Ta -13.767 2.00 17 A 13.51 11.01 10.62 7.13 5.95 5.70 5.26 4.93 3.99 3.71 3.55 2.81 2.75 2.74 2.43 2.18 1.67 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 D:z2 P:z S S P:y P:x P:z D:x2-y2 D:xz P:x S S D:yz -9.204 -9.204 -9.204 -9.204 -3.726 -9.204 -6.626 -6.626 -9.204 -9.204 -9.204 -3.726 -3.726 -9.204 -6.626 -6.626 -3.726 1.33 1.33 1.33 1.33 0.60 1.33 1.00 1.00 1.33 1.33 1.33 0.60 0.60 1.33 1.00 1.00 0.60 7 9 9 8 1 6 2 3 7 6 8 1 1 7 5 4 1 O O O O Ta O H H O O O Ta Ta O H H Ta -13.555 2.00 18 A 31.09 12.99 8.85 7.08 6.28 5.38 4.30 2.87 2.06 1.99 1.91 1.81 1.51 1.31 1.12 1.11 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 P:x P:y S D:z2 P:z P:z S P:z D:xz P:y D:yz S S P:x P:y S -9.204 -9.204 -6.626 -3.726 -9.204 -9.204 -6.626 -9.204 -3.726 -9.204 -3.726 -24.141 2.536 -9.204 -9.204 -24.141 1.33 1.33 1.00 0.60 1.33 1.33 1.00 1.33 0.60 1.33 0.60 2.00 0.00 1.33 1.33 2.00 8 9 5 1 8 9 2 6 1 7 1 8 5 6 8 9 O O H Ta O O H O Ta O Ta O H O O O -13.473 2.00 19 A 29.43 16.34 10.77 8.57 6.37 4.28 4.13 2.88 2.39 2.17 2.14 1.35 1.28 1 1 1 1 1 1 1 1 1 1 2 1 1 P:z P:x S D:xy P:y P:y P:z P:x S S S P:z S -9.204 -9.204 -6.626 -3.726 -9.204 -9.204 -9.204 -9.204 -24.141 -6.626 2.536 -9.204 -6.626 1.33 1.33 1.00 0.60 1.33 1.33 1.33 1.33 2.00 1.00 0.00 1.33 1.00 6 6 4 1 9 6 9 7 6 2 4 7 3 O O H Ta O O O O O H H O H -10.516 2.00 20 A 20.02 16.18 13.54 9.31 7.62 7.10 5.78 5.58 2.79 2.55 1.81 1.12 1 1 1 1 1 1 1 1 1 1 1 1 P:z P:x D:yz P:y P:z P:y D:x2-y2 P:x P:z P:y D:xz P:z -9.204 -9.204 -3.726 -9.204 -9.204 -9.204 -3.726 -9.204 -9.204 -9.204 -3.726 -9.204 1.33 1.33 0.60 1.33 1.33 1.33 0.60 1.33 1.33 1.33 0.60 1.33 9 6 1 9 6 8 1 9 8 7 1 7 O O Ta O O O Ta O O O Ta O -10.454 2.00 21 A 24.13 15.04 14.47 11.51 9.55 8.09 4.70 1.90 1.81 1.21 1 1 1 1 1 1 1 1 1 1 P:y P:z P:x D:x2-y2 P:y D:xz P:x P:x P:z P:z -9.204 -9.204 -9.204 -3.726 -9.204 -3.726 -9.204 -9.204 -9.204 -9.204 1.33 1.33 1.33 0.60 1.33 0.60 1.33 1.33 1.33 1.33 6 8 7 1 8 1 9 8 7 6 O O O Ta O Ta O O O O -9.927 2.00 22 A 32.99 15.32 14.43 4.67 4.65 4.11 3.06 2.93 2.39 2.25 1.86 1.59 1.16 1.04 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:z D:xy D:yz P:y D:z2 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1 1 1 1 1 1 1 1 P:z P:z P:y P:y P:y P:z P:x P:x P:z P:x D:xy S -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -9.204 -3.726 -24.141 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 1.33 0.60 2.00 8 9 9 7 6 6 7 8 7 6 1 9 O O O O O O O O O O Ta O -8.988 2.00 26 A 45.60 10.35 9.49 7.86 6.78 5.39 4.27 3.77 1 1 1 1 1 1 1 1 P:x P:y P:y P:y P:z P:x P:z P:z -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 9 8 6 7 6 6 7 8 O O O O O O O O -8.699 2.00 27 A 28.36 28.03 24.47 4.45 4.43 2.61 2.08 1.16 1 1 1 1 1 1 1 1 P:y P:x P:y P:x P:z P:z P:x P:z -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 8 6 6 7 6 7 9 9 O O O O O O O O -3.043 0.00 28 A 42.65 14.45 8.00 4.07 3.86 3.80 3.37 2.64 1.69 1.40 1.31 1.27 1.21 1.19 1.18 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 D:xz D:xy D:yz P:x D:xz P:x P:z P:y P:z S D:x2-y2 D:xy S P:x P:x -3.726 -3.726 -3.726 -9.204 3.135 -9.204 -9.204 -9.204 -9.204 -6.626 -3.726 3.135 -6.626 -9.204 -9.204 0.60 0.60 0.60 1.33 0.00 1.33 1.33 1.33 1.33 1.00 0.60 0.00 1.00 1.33 1.33 1 1 1 9 1 7 8 8 6 3 1 1 4 8 6 Ta Ta Ta O Ta O O O O H Ta Ta H O O -2.852 0.00 29 A 26.98 16.68 15.60 6.61 3.51 3.38 3.10 2.99 2.39 2.38 1.98 1.85 1.73 1.40 1.17 1.12 1.08 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 D:x2-y2 D:yz D:xz D:z2 P:y P:y P:x P:z P:y D:x2-y2 P:x P:y D:xy S D:yz D:xz P:z -3.726 -3.726 -3.726 -3.726 -9.204 -9.204 -9.204 -9.204 -9.204 3.135 -9.204 -9.204 -3.726 -6.626 3.135 3.135 -9.204 0.60 0.60 0.60 0.60 1.33 1.33 1.33 1.33 1.33 0.00 1.33 1.33 0.60 1.00 0.00 0.00 1.33 1 1 1 1 6 7 9 7 8 1 6 9 1 5 1 1 9 Ta Ta Ta Ta O O O O O Ta O O Ta H Ta Ta O -1.507 0.00 30 A 35.92 18.05 10.46 7.98 3.34 3.31 2.22 2.01 1.84 1.46 1.45 1.36 1.33 1.24 1.03 1 1 2 1 1 1 1 1 1 1 1 1 1 3 1 D:z2 D:yz P:z P:z D:x2-y2 P:z S D:xy D:xz P:z S S P:x P:z S -3.726 -3.726 -0.725 -9.204 -3.726 -9.204 -6.626 -3.726 -3.726 -9.204 -6.626 -6.626 -9.204 19.183 -24.141 0.60 0.60 0.00 1.33 0.60 1.33 1.00 0.60 0.60 1.33 1.00 1.00 1.33 0.00 2.00 1 1 1 9 1 7 4 1 1 8 5 3 7 1 6 Ta Ta Ta O Ta O H Ta Ta O H H O Ta O -1.419 0.00 31 A 38.60 14.33 5.49 4.10 4.03 3.91 3.83 3.56 2.20 2.10 1.93 1.77 1.61 1.57 1.29 1.04 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 D:xy D:yz P:x S P:x P:y D:xz P:y S P:y S P:x P:x S S D:z2 -3.726 -3.726 -0.725 -6.626 -9.204 -0.725 -3.726 -9.204 -6.626 -9.204 -5.581 -9.204 -9.204 -24.141 -6.626 -3.726 0.60 0.60 0.00 1.00 1.33 0.00 0.60 1.33 1.00 1.33 2.00 1.33 1.33 2.00 1.00 0.60 1 1 1 3 6 1 1 6 2 7 1 8 9 7 5 1 Ta Ta Ta H O Ta Ta O H O Ta O O O H Ta -1.248 0.00 32 A 51.40 12.07 4.81 3.81 3.59 3.21 3.17 2.75 2.72 2.64 2.40 2.34 -1.63 1.60 1.49 -1.39 -1.26 1.09 2 3 1 1 2 2 2 2 1 1 1 1 2 1 1 2 2 2 S S S S S S S S S S D:yz D:xy S P:y D:x2-y2 S S P:y -5.581 1.195 -6.626 -6.626 2.536 2.536 2.536 2.536 -6.626 -6.626 -3.726 -3.726 24.443 -9.204 -3.726 24.443 24.443 -0.725 2.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 1.00 1.00 0.60 0.60 0.00 1.33 0.60 0.00 0.00 0.00 1 1 5 4 5 3 2 4 3 2 1 1 6 6 1 8 9 1 Ta Ta H H H H H H H H Ta Ta O O Ta O O Ta -1.148 0.00 33 A 32.63 17.69 4.67 4.52 4.22 3.99 3.96 3.60 3.57 2.67 2.48 2.39 2.34 1.88 1.26 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 D:x2-y2 D:z2 P:y P:y D:xy P:y P:x D:yz D:xz P:x P:x P:y S P:x P:x -3.726 -3.726 -0.725 -9.204 -3.726 -9.204 -0.725 -3.726 -3.726 -9.204 -9.204 -9.204 -6.626 -9.204 -9.204 0.60 0.60 0.00 1.33 0.60 1.33 0.00 0.60 0.60 1.33 1.33 1.33 1.00 1.33 1.33 1 1 1 8 1 7 1 1 1 9 8 6 2 6 7 Ta Ta Ta O Ta O Ta Ta Ta O O O H O O 0.315 0.00 34 A 32.16 21.46 19.51 12.97 7.71 6.22 -1.97 1.77 1.60 -1.57 -1.21 1.21 1.09 -1.08 -1.08 1 2 1 2 1 2 2 1 1 2 2 1 2 2 2 S S S S S S P:z P:z S P:x D:xy P:z S P:x S -6.626 2.536 -6.626 2.536 -6.626 2.536 9.644 -9.204 -6.626 -0.725 3.135 10.872 2.536 9.644 24.443 1.00 0.00 1.00 0.00 1.00 0.00 0.00 1.33 1.00 0.00 0.00 0.00 0.00 0.00 0.00 4 4 2 2 5 5 6 6 3 1 1 4 3 6 6 H H H H H H O O H Ta Ta H H O O 0.540 0.00 35 A 38.83 27.74 22.16 14.38 -2.70 2.00 -1.90 1.88 -1.67 -1.64 -1.55 -1.47 -1.43 -1.11 1 1 2 2 2 1 2 1 2 2 2 2 2 2 S S S S P:x P:x D:z2 P:y P:y P:z D:x2-y2 S D:yz P:x -6.626 -6.626 2.536 2.536 9.644 -9.204 3.135 -9.204 9.644 -0.725 3.135 24.443 3.135 -0.725 1.00 1.00 0.00 0.00 0.00 1.33 0.00 1.33 0.00 0.00 0.00 0.00 0.00 0.00 5 2 5 2 8 8 1 9 9 1 1 8 1 1 H H H H O O Ta O O Ta Ta O Ta Ta 0.554 0.00 36 A 51.72 30.09 10.86 5.37 -3.88 3.68 -2.42 -2.27 -1.75 1.59 -1.56 1.48 1.39 -1.23 1.08 1 2 1 2 2 1 2 2 2 2 2 1 1 2 1 S S S S D:yz S P:y P:z P:y S S P:z P:x D:x2-y2 P:z -6.626 2.536 -6.626 2.536 3.135 -6.626 -0.725 9.644 9.644 2.536 24.443 -9.204 -9.204 3.135 10.872 1.00 0.00 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 1.33 1.33 0.00 0.00 3 3 4 4 1 5 1 7 7 5 7 7 7 1 3 H H H H Ta H Ta O O H O O O Ta H 2.307 0.00 37 A 71.66 -23.23 17.96 12.71 8.96 4.55 -4.28 3.90 -3.29 3.28 -2.97 -2.72 2.71 -2.23 -1.86 -1.47 1.47 1.41 1.38 1.33 1.16 1.10 1.08 1.04 -1.04 1.03 2 3 1 1 1 1 2 4 2 2 2 2 2 2 2 2 2 2 2 1 1 3 1 1 1 1 S S S S S S P:x S P:z D:xz P:z P:x D:yz P:y P:z P:y D:xy S S P:z P:z S P:x P:z S D:xz -5.581 1.195 -6.626 -6.626 -6.626 -6.626 9.644 14.312 9.644 3.135 9.644 9.644 3.135 9.644 9.644 9.644 3.135 2.536 2.536 -9.204 -9.204 41.229 -9.204 10.872 -72.896 -3.726 2.00 0.00 1.00 1.00 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 1.33 1.33 0.00 1.33 0.00 2.00 0.60 1 1 4 2 5 3 8 1 9 1 6 6 1 9 7 7 1 3 2 6 9 4 6 4 1 1 Ta Ta H H H H O Ta O Ta O O Ta O O O Ta H H O O H O H Ta Ta Sep15-2023 11:37:24 Nodes: 1 Procs: 1 Sep15-2023 11:37:24 Nodes: 1 Procs: 1 0 Sep15-2023 11:37:24 Nodes: 1 Procs: 1 Sep15-2023 11:37:25 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Sep15-2023 11:37:26 Nodes: 1 Procs: 1 Sep15-2023 11:37:27 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Sep15-2023 11:37:28 Nodes: 1 Procs: 28 *** (NO TITLE) *** 1