ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi May03-2021 09:39:08 Niobium (TZP, 3d frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP 563.6183199999999 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16nNbNbNbNbOOOOO1O1O1O1O1O1O1O1/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;/rC:-2.1344,-.0059,.5003;.2439,2.7256,-.2632;.2566,-2.7404,-.2509;2.6545,-.0063,-.9833;-1.3683,1.5973,-.3507;-1.36,-1.6174,-.3266;1.8594,1.6019,-.172;1.8734,-1.6184,-.1636;-1.7718,.0088,2.2666;.2898,3.7816,-1.7277;.2978,-3.7901,-1.7198;2.3409,-.012,-2.7593;-3.9291,-.0092,.2837;.1966,3.787,1.1971;.2167,-3.8091,1.2041;4.4428,.0031,-.7188;/R:/0/N:1,2,3,4,9,13,10,14,11,15,12,16,5,6,7,8/E:(1,2,3,4)(5,6,7,8,9,10,11,12)(13,14,15,16)/CRV:1.4,2.4,3.4,4.4,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1 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.Nb ADF 2019 May03-2021 09:39:06 1 1 Niobium TZP 3d t21.O ADF 2019 May03-2021 09:39:07 1 1 Oxygen TZP 1s 1 1 -5.59479451 0.00048548 0.00100000 T 0.00016663 0.00066667 T 0.00048548 0.00016663 0.00216711 0.01000000 T 0.00101662 0.00666667 T Cartesian 563.6183199999999 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16/rA:16nNbNbNbNbOOOOO1O1O1O1O1O1O1O1/rB:;;;s1s2;s1s3;s2s4;s3s4;s1;s2;s3;s4;s1;s2;s3;s4;/rC:-2.1344,-.0062,.5006;.2441,2.7253,-.2635;.2563,-2.74,-.2515;2.6544,-.006,-.9821;-1.3686,1.5973,-.3504;-1.3605,-1.6173,-.3275;1.8599,1.6024,-.1702;1.8726,-1.6176,-.1622;-1.7698,.0077,2.2666;.2913,3.7796,-1.729;.2989,-3.7889,-1.721;2.3397,-.0114,-2.758;-3.9294,-.0103,.2855;.1958,3.7891,1.195;.2154,-3.8095,1.203;4.443,.0022,-.7194;/R:/0/N:1,2,3,4,9,13,10,14,11,15,12,16,5,6,7,8/E:(1,2,3,4)(5,6,7,8,9,10,11,12)(13,14,15,16)/CRV:1.4,2.4,3.4,4.4,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1 2 2 CONVERGED -5.59479004 0.00034434 0.00100000 T 0.00012122 0.00066667 T 0.00034434 0.00012122 0.00984486 0.01000000 T 0.00432208 0.00666667 T NOSYM -4 Nb Nb Nb Nb O O O O O O O O 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