ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Nov14-2019 14:14:10 GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP 447.8139999999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13/rA:13nMoMoMoO1O1O1O1OO1O1O1OO1/rB:;;s2;s2;s1;s1;s2s3;s3;s3;s3;s1s2;s1;/rC:3.2183,1.9198,11.8933;3.9727,5.3084,10.6629;3.9034,8.2415,12.807;3.8146,5.5354,8.9359;5.6715,5.1204,11.0085;2.4207,.7719,10.8067;4.9128,1.4429,12.0682;3.2848,6.8338,11.5416;5.4013,8.982,12.2239;4.2079,7.5446,14.405;2.6628,9.4958,12.9544;3.0166,3.7616,11.1654;2.4367,1.8226,13.4794;/R:/0/N:1,3,2,6,7,13,9,10,11,4,5,12,8/E:(1,2)(4,5,6,7,8,9)(10,11)(12,13)/CRV:4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1 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.Mo ADF 2019 Nov14-2019 14:14:08 1 1 Molybdenum TZP 4p t21.O ADF 2019 Nov14-2019 14:14:09 1 1 Oxygen TZP 1s 1 1 -4.07434141 0.00385217 0.00100000 F 0.00103874 0.00066667 F 0.00385217 0.00103874 0.04288604 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