NOSYM -2 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Sep16-2023 20:34:53 Hydrogen (TZP) SINGLE POINT DFT M06-L == Not Default == TZP TZP 260.9449 AuxInfo=1/1/N:8;5;4;6;9;1/rA:9nTaHHOOO1HOO1/rB:;;s1;s1s3;s1;s4;s1s2;s1;/rC:1.6635,1.3999,2.9681;3.2272,.1665,1.4198;3.9507,2.3957,3.5206;2.0204,2.9124,4.3441;3.7538,1.6811,2.8849;.8527,.2009,4.0764;1.166,3.2454,4.6787;2.2583,.0897,1.4998;.3781,2.2648,2.0057;/R:/0/N:4,5,8,6,9,1/E:(1,2,3)(4,5)/CRV:4.1,5.1 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 Sep16-2023 20:34:49 1 1 t21.H ADF 2019 Sep16-2023 20:34:48 1 1 Hydrogen TZP t21.O ADF 2019 Sep16-2023 20:34:52 1 1 Oxygen TZP 18.74 1.70 21.07 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 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 -7.401 -7.266 -7.070 -6.595 -6.342 -5.932 -5.827 -5.796 -5.359 -5.176 0.456 0.620 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O O O O O O O H Ta H O H 4.845 0.00 70 A 81.40 26.28 8.75 -4.46 -4.15 -3.81 -3.70 -3.65 -3.50 -2.25 -2.24 1.95 1.38 4 4 3 2 2 2 2 2 2 2 2 3 1 D:z2 D:x2-y2 D:z2 P:y P:y P:z P:z P:y P:z P:z P:y D:x2-y2 P:y 3.938 3.938 -3.256 11.126 11.126 11.126 11.126 11.126 11.126 11.126 11.126 -3.256 -9.150 0.00 0.00 0.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.60 1.33 1 1 1 8 5 7 5 7 8 9 9 1 5 Ta Ta Ta O O O O O O O O Ta O 5.071 0.00 71 A 25.94 19.92 17.43 16.14 7.88 -4.23 3.89 3.02 2.75 2.65 -2.58 -2.24 2.19 2.17 1.96 -1.83 1.81 1.79 1.78 -1.55 -1.50 1.44 1.35 -1.22 1.16 1.10 1.03 1.00 6 4 4 4 7 2 3 2 3 1 2 3 1 1 1 2 2 8 3 2 2 5 2 2 3 5 4 1 S D:yz D:xz D:xy S P:x D:yz S D:x2-y2 P:y P:z S P:z P:z P:x P:z S S D:xz P:z P:y P:x S P:y D:xy P:z D:z2 P:y -5.400 3.938 3.938 3.938 2.228 11.126 -3.256 3.434 -3.256 -9.150 11.126 22.754 -9.150 -9.150 -9.150 11.126 3.434 15.000 -3.256 11.126 11.126 -0.459 3.434 11.126 -3.256 -0.459 3.938 -9.150 2.00 0.00 0.00 0.00 0.00 0.00 0.60 0.00 0.60 1.33 0.00 0.00 1.33 1.33 1.33 0.00 0.00 0.00 0.60 0.00 0.00 0.00 0.00 0.00 0.60 0.00 0.00 1.33 1 1 1 1 1 5 1 4 1 5 8 7 5 8 5 5 2 1 1 9 5 1 3 8 1 1 1 8 Ta Ta Ta Ta Ta O Ta H Ta O O O O O O O H Ta Ta O O Ta H O Ta Ta Ta O 5.374 0.00 72 A 46.88 23.07 9.57 -6.54 6.17 6.08 5.75 3.56 -2.97 2.85 -2.26 1.41 -1.38 1.24 1.17 4 4 6 3 5 7 5 4 2 4 3 1 2 1 8 D:xz D:xy S S P:y S P:z D:yz P:z D:x2-y2 S P:y P:x P:z S 3.938 3.938 -5.400 22.754 -0.459 2.228 -0.459 3.938 11.126 3.938 22.754 -9.150 11.126 -9.150 15.000 0.00 0.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 1.33 0.00 1 1 1 9 1 1 1 1 6 1 7 7 7 7 1 Ta Ta Ta O Ta Ta Ta Ta O Ta O O O O Ta 5.512 0.00 73 A 29.86 23.99 22.47 8.30 -6.68 4.96 4.45 4.05 4.04 3.70 -3.46 -3.15 -2.87 2.60 2.59 -2.37 2.20 -1.55 1.45 -1.42 -1.32 1.31 1.31 1.19 -1.19 1.12 6 7 4 4 2 5 2 8 1 4 3 2 3 1 1 3 1 2 4 3 2 5 1 3 2 2 S S D:xy D:x2-y2 P:x P:x S S S D:yz S P:x S P:x S S P:x P:y D:z2 S P:z P:z P:y D:yz P:y S -5.400 2.228 3.938 3.938 11.126 -0.459 3.434 15.000 -6.607 3.938 22.754 11.126 22.754 -9.150 -6.607 22.754 -9.150 11.126 3.938 22.754 11.126 -0.459 -9.150 -3.256 11.126 -25.716 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 1.33 1.00 0.00 1.33 0.00 0.00 0.00 0.00 0.00 1.33 0.60 0.00 2.00 1 1 1 1 6 1 3 1 4 1 7 9 5 6 2 6 9 9 1 8 7 1 9 1 6 6 Ta Ta Ta Ta O Ta H Ta H Ta O O O O H O O O Ta O O Ta O Ta O O Sep16-2023 20:34:48 Nodes: 1 Procs: 1 Sep16-2023 20:34:48 Nodes: 1 Procs: 1 0 Sep16-2023 20:34:48 Nodes: 1 Procs: 1 Sep16-2023 20:34:49 Nodes: 1 Procs: 1 Tantalum (TZP, all electron) 0 Sep16-2023 20:34:52 Nodes: 1 Procs: 1 Sep16-2023 20:34:52 Nodes: 1 Procs: 1 Oxygen (TZP) 0 Sep16-2023 20:34:53 Nodes: 1 Procs: 28 *** (NO TITLE) *** -2