ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Apr30-2021 23:25:49 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 1128.7311 AuxInfo=1/1/N:17;1;2;4;5;6;7;9;10;11;12;13;16;19;3;8;15;18;14/rA:20nOO1TaO1OOO1TaO1O5OOOTaTaOOTaOH2/rB:;;;s3;s3;s3;s3s4s5;;s3s8;s8;;s3;s1s3s6s8s10s12;s3s9s10s12s13s14;s8s14;s14;s1s2s8s10s11s14s15;s15s18;s14s17;/rC:5.1139,7.263,10.8913;4.2641,4.9486,12.082;4.7204,6.8033,6.5513;7.9166,4.5833,8.3302;6.0628,5.571,6.7254;5.3388,8.2879,7.2469;4.706,6.9747,4.9346;6.5501,5.4503,8.4937;1.0346,7.2939,8.6715;4.5605,6.1444,8.5719;5.8667,4.6504,9.9982;3.4619,8.4636,9.1502;2.9185,6.807,6.8809;5.3572,8.0953,9.167;2.6328,6.9922,8.6858;6.9874,7.0751,8.9793;5.9438,9.5277,9.6074;4.4686,5.6542,10.6311;2.7149,5.8913,10.1532;5.477,10.0926,8.9874;/R:/0/N:2,4,9,7,11,19,5,13,1,16,12,6,17,10,18,8,15,3,14,20/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(15,16,17,18)/CRV:1.1,2.1,3.1,4.1,14.5,15.8,16.8,17.8,18.8,19.11,20.2 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 Apr30-2021 23:25:48 1 1 Oxygen TZP 1s t21.Ta ADF 2019 Apr30-2021 23:25:45 1 1 Tantalum TZP 4d t21.H ADF 2019 Apr30-2021 23:25:42 1 1 Hydrogen TZP 1 1 -6.11603334 0.54356242 0.00100000 F 0.17040475 0.00066667 F 0.54356242 0.17040475 0.19130992 0.01000000 F 0.06374800 0.00666667 F Cartesian 1128.7311 AuxInfo=1/1/N:17;1;2;4;5;6;7;9;10;11;12;13;16;19;3;8;15;18;14/rA:20nOO1TaO1OOO1TaO1O5OOOTaTaOOTaOH/rB:;;;s3;s3;s3;s4s5;;s3s8;s8;;s3;s1s6s10s12;s9s10s12s13;s8s14;s14;s1s2s10s11;s15s18;s17;/rC:5.1315,7.2976,10.9264;4.235,4.8508,12.2478;4.7147,6.7897,6.5145;8.0717,4.4662,8.308;6.0889,5.5251,6.6729;5.3594,8.3366,7.2417;4.7004,6.9812,4.7436;6.5727,5.414,8.4863;.8433,7.316,8.6676;4.5536,6.124,8.5668;5.8868,4.5815,10.024;3.4604,8.5141,9.1662;2.8666,6.7926,6.8327;5.365,8.1088,9.1735;2.5937,6.9816,8.6821;7.0266,7.1075,8.9932;6.014,9.7165,9.6575;4.4582,5.6215,10.6566;2.6575,5.8542,10.1831;5.4966,10.1901,8.9948;/R:/0/N:2,4,9,7,17,11,19,5,13,1,16,12,6,10,18,8,15,3,14/E:(1,2,3,4)(6,7,8,9)(10,11,12,13)(15,16,17,18)/CRV:1.1,2.1,3.1,4.1,14.5,19.6 2 2 -6.43030837 0.20912738 0.00100000 F 0.06630896 0.00066667 F 0.20912738 0.06630896 0.08974282 0.01000000 F 0.03482530 0.00666667 F Cartesian 1128.7311 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