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PW92 == Not Default == Restricted Restricted Point Charge Nuclei Frozen Orbital(s) 3 1 1.93000 78.39000 conjugate-gradient 1000 1.0E-08 0.00000 t21.O ADF 2019 Apr02-2021 16:42:32 1 1 Oxygen TZP 1s t21.Ta ADF 2019 Apr02-2021 16:42:31 1 1 Tantalum TZP 4d 1 1 -12.65862149 0.23392487 0.00100000 F 0.05438017 0.00066667 F 0.23392487 0.05438017 0.19969223 0.01000000 F 0.03378784 0.00666667 F Cartesian 2060.514899999999 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36 O O Ta O O O O Ta O O O O O Ta Ta O O Ta O O Ta Ta O O O O O Ta O O O O Ta O O O -1.074992 -1.074913 2.301977 -1.090682 -1.088777 -1.084112 -1.080701 2.324155 -1.057076 -1.083596 -1.113509 -1.115033 -1.129450 2.301971 2.283665 -1.088925 -1.080787 2.324066 -1.115000 -1.129798 2.250795 2.268701 -1.057907 -1.116654 -1.113018 -1.107435 -1.127519 2.302937 -1.071889 -1.186608 -1.056876 -1.083411 2.269095 -1.058086 -1.113008 -1.127598 -0.936859 -0.936702 1.829812 -1.029166 -0.936350 -0.926950 -1.017927 1.755450 -0.881788 -0.939957 -0.604519 -0.839600 -1.079952 1.829794 1.788869 -0.936541 -1.018025 1.755379 -0.839779 -1.080341 1.766554 1.849142 -0.910934 -1.068969 -0.969130 -0.915959 -1.073880 1.817932 -1.013917 -0.509174 -0.881412 -0.939594 1.849290 -0.911334 -0.969411 -1.074051 -0.953818 -0.943172 1.917969 -0.983018 -1.002389 -0.991615 -0.970316 1.826767 -0.927074 -0.988654 -0.727493 -0.960495 -1.084516 1.928579 1.886435 -1.001076 -0.973579 1.825888 -0.962808 -1.081200 1.851273 1.948209 -0.906878 -1.035198 -0.997564 -1.021511 -1.049678 1.911739 -0.969973 -0.639761 -0.934831 -0.980017 1.938450 -0.899169 -1.002559 -1.046946 -168.44899931 -202.73892159 -404.56672192 482.85853847 1324.41201491 -942.52676448 -1709.28438410 850.09952606 -1991.88285778 -2174.51154097 -251.8151 294.4260 35.4774 -320.9463 -105.2246 -348.0825 Apr02-2021 16:42:30 Nodes: 1 Procs: 1 Apr02-2021 16:42:31 Nodes: 1 Procs: 1 0 Apr02-2021 16:42:32 Nodes: 1 Procs: 1 Apr02-2021 16:42:32 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr02-2021 16:42:33 Nodes: 1 Procs: 28 *** (NO TITLE) *** -9 -12.65862149 -12.72710470 -12.77142166 -12.78007181 -12.78635294 -12.78816431 -12.78885237 -12.78922981 -12.78944192 -12.79047583 -12.79067680 -12.79121766 -12.79146490 -12.79168168 -12.79174571 -12.79178262 -12.79180150 -12.79180866 -12.79179678 GEOMETRY CONVERGED