ADF 2016 2016-03-08 x86_64_linux_intel / platform_mpi Nov02-2017 15:24:32 Nodes: 1 Procs: 8 GEOMETRY OPTIMIZATION DFT Becke88 Perdew86 TZP TZP 334.02530999999993 AuxInfo=1/1/N:6;3;10;7;8;9;1/rA:11UHOHHOOO1O1OH/rB:;s1;;s3;s1s2;s1;s1;s1;s1s4;s7;/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 Nov02-2017 15:24:22 1 1 t21.H ADF 2016 Nov02-2017 15:24:20 1 1 Hydrogen TZP t21.O ADF 2016 Nov02-2017 15:24:30 1 1 Oxygen TZP 1 1 -2.86406885 0.00217212 0.00100000 F 0.00089219 0.00066667 F 0.00217212 0.00089219 0.01896315 0.01000000 F 0.00625571 0.00666667 T Cartesian 334.02530999999993 AuxInfo=1/1/N:6;3;10;7;8;9;1/rA:11UHOHHOOO1O1OH/rB:;s1;;s3;s1s2;s1;s1;s1;s1s4;s7;/rC:;;;;;;;;;;; 2 2 -2.86397082 0.00101645 0.00100000 F 0.00030438 0.00066667 T 0.00101645 0.00030438 0.02062140 0.01000000 F 0.00621807 0.00666667 T Cartesian 334.02530999999993 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