ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Feb17-2021 23:42:18 Niobium (TZP, 3d frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP 579.61772 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17/rA:17nNbNbNbNbO1O1OOO3O1O1O1O1OOO1O1/rB:;;;s3;s4;s1s3;s2s4;s1s3s4;s1;s2;s1;s2;s2s3;s1s4;s3;s4;/rC:1.1985,4.5338,3.4552;-.1142,2.4009,6.9734;-1.5984,2.7704,3.943;.5196,5.6646,6.5027;-2.3214,1.3708,2.9875;-.8892,6.8247,6.403;-.1504,3.2023,2.6782;.0129,4.1901,7.8006;.0163,3.94,5.1732;2.7902,3.6684,3.1946;-.7606,1.5066,8.446;.9767,5.7643,2.1027;1.5209,1.6483,6.6576;-1.5183,1.7939,5.694;1.6505,5.902,4.8746;-2.8947,4.0595,3.9532;1.7401,6.4315,7.6551;/R:/0/N:2,3,4,1,11,13,5,16,6,17,10,12,14,8,7,15,9/E:(2,3)(5,6)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:1.4,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,17.3 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 Feb17-2021 23:42:15 1 1 Niobium TZP 3d t21.O ADF 2019 Feb17-2021 23:42:16 1 1 Oxygen TZP 1s 1 1 -6.07772313 0.00238111 0.00100000 F 0.00075711 0.00066667 F 0.00238111 0.00075711 0.00181092 0.01000000 T 0.00077622 0.00666667 T Cartesian 579.61772 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17/rA:17nNbNbNbNbO1O1OOO3O1O1O1O1OOO1O1/rB:;;;s3;s4;s1s3;s2s4;s1s3s4;s1;s2;s1;s2;s2s3;s1s4;s3;s4;/rC:1.198,4.5343,3.4554;-.1145,2.4008,6.9733;-1.5986,2.7695,3.9426;.5202,5.6647,6.503;-2.3231,1.3706,2.9873;-.8876,6.8256,6.4034;-.1488,3.202,2.6796;.0122,4.1901,7.8005;.0153,3.9401,5.1731;2.7899,3.6695,3.1953;-.7613,1.5067,8.4459;.9762,5.764,2.1026;1.521,1.649,6.6577;-1.5165,1.7937,5.6939;1.6499,5.9027,4.8743;-2.8953,4.0582,3.9516;1.7417,6.4305,7.6553;/R:/0/N:2,3,4,1,11,13,5,16,6,17,10,12,14,8,7,15,9/E:(2,3)(5,6)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:1.4,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,17.3 2 2 -6.07773950 0.00158412 0.00100000 F 0.00051169 0.00066667 T 0.00158412 0.00051169 0.00494724 0.01000000 T 0.00211357 0.00666667 T Cartesian 579.61772 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17/rA:17nNbNbNbNbO1O1OOO3O1O1O1O1OOO1O1/rB:;;;s3;s4;s1s3;s2s4;s1s3s4;s1;s2;s1;s2;s2s3;s1s4;s3;s4;/rC:1.1962,4.5355,3.4557;-.1155,2.4007,6.973;-1.5993,2.767,3.9413;.5221,5.6653,6.5038;-2.3265,1.3697,2.9863;-.8831,6.8291,6.4054;-.1451,3.2003,2.6829;.0101,4.1906,7.8002;.0121,3.941,5.173;2.7893,3.6722,3.1972;-.7634,1.5071,8.4457;.9743,5.7636,2.1016;1.5212,1.6508,6.6583;-1.5119,1.7923,5.6929;1.648,5.9047,4.8735;-2.8962,4.0552,3.948;1.7466,6.4271,7.6558;/R:/0/N:2,3,4,1,11,13,5,16,6,17,10,12,14,8,7,15,9/E:(2,3)(5,6)(7,8,9,10)(11,12)(13,14)(15,16)/CRV:1.4,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,17.3 3 3 CONVERGED -6.07776807 0.00068314 0.00100000 T 0.00024405 0.00066667 T 0.00068314 0.00024405 0.00365492 0.01000000 T 0.00151080 0.00666667 T NOSYM -6 Nb Nb Nb Nb O O O O O O O O O O O O O 92.90637600 92.90637600 92.90637600 92.90637600 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 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frozen) 0 Feb17-2021 23:42:18 Nodes: 1 Procs: 28 *** (NO TITLE) *** -6 -6.07772313 -6.07773950 -6.07776807 GEOMETRY CONVERGED