ADF 2016 2016-03-08 x86_64_linux_intel / platform_mpi Jul11-2018 16:53:58 Nodes: 1 Procs: 12 GEOMETRY OPTIMIZATION DFT Becke88 Perdew86 TZP TZP 364.03140999999994 AuxInfo=1/0/N:4,5,6,7;8,9;2;3;1/E:(2,3,4);(1,2);;;/CRV:2-1,3-1,4.1;1-1,2-1;;;/rA:9UO1O1NOOO1OO/rB:s1;s1;;s1s4;s1s4;s4;s1;s1s8;/rC:;;;;;;;;; VWN Restricted Restricted Point Charge Nuclei Frozen Orbital(s) 3 1 3.18000 0.50000 0.80000 12.40000 conjugate-gradient 1000 1.0E-08 0.00000 t21.U ADF 2016 Jul11-2018 16:53:48 1 1 t21.O ADF 2016 Jul11-2018 16:53:57 1 1 Oxygen TZP t21.N ADF 2016 Jul11-2018 16:53:55 1 1 Nitrogen TZP 1 1 -2.50344415 0.22105547 0.00100000 F 0.05887129 0.00066667 F 0.22105547 0.05887129 0.17435881 0.01000000 F 0.05198733 0.00666667 F Cartesian 364.03140999999994 AuxInfo=1/0/N:4,5,6,7;8,9;2;3;1/E:(2,3,4);(1,2);;;/CRV:2.1,3-1,4.1;1-1,2-1;;;/rA:9UO1O1NO1OO1OO/rB:s1;s1;;s4;s1s4;s4;s1;s1s8;/rC:;;;;;;;;; 2 2 -2.51337408 0.07892186 0.00100000 F 0.02411920 0.00066667 F 0.07892186 0.02411920 0.24619966 0.01000000 F 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AuxInfo=1/0/N:4,5,6,7;8,9;2;3;1/E:(2,3,4);(1,2);;;/CRV:2-1,3-1,4.1;1-1,2-1;;;/rA:9UO1O1NOOO1OO/rB:s1;s1;;s1s4;s1s4;s4;s1;s1s8;/rC:;;;;;;;;; 6 6 -2.52011559 0.00869501 0.00100000 F 0.00234944 0.00066667 F 0.00869501 0.00234944 0.01126425 0.01000000 F 0.00333281 0.00666667 T Cartesian 364.03140999999994 AuxInfo=1/0/N:4,5,6,7;8,9;2;3;1/E:(2,3,4);(1,2);;;/CRV:2-1,3-1,4.1;1-1,2-1;;;/rA:9UO1O1NOOO1OO/rB:s1;s1;;s1s4;s1s4;s4;s1;s1s8;/rC:;;;;;;;;; 7 7 -2.52014964 0.00625794 0.00100000 F 0.00169541 0.00066667 F 0.00625794 0.00169541 0.01745870 0.01000000 F 0.00571842 0.00666667 T Cartesian 364.03140999999994 AuxInfo=1/0/N:4,5,6,7;8,9;2;3;1/E:(2,3,4);(1,2);;;/CRV:2-1,3-1,4.1;1-1,2-1;;;/rA:9UO1O1NOOO1OO/rB:s1;s1;;s1s4;s1s4;s4;s1;s1s8;/rC:;;;;;;;;; 8 8 -2.52019159 0.00239563 0.00100000 F 0.00088246 0.00066667 F 0.00239563 0.00088246 0.00717397 0.01000000 T 0.00262450 0.00666667 T Cartesian 364.03140999999994 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