ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Nov13-2019 15:56:24 GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 303.87579999999997 AuxInfo=1/1/N:1;2;3;4;5;6;7;8;9/rA:10nMoMoOO1OO1O1O1O1H/rB:;s2;s1;s1s2;s1;s2;s1;s2;s3;/rC:-.2507,5.9773,2.4299;-.9473,3.3232,5.1141;.0503,1.884,4.8729;.3924,5.1851,.9871;-.4547,4.7099,3.8686;-1.81,6.7027,2.0242;-.7292,3.8965,6.7718;.8617,7.264,2.9079;-2.6409,2.8716,4.8967;-.5488,1.458,4.2555;/R:/0/N:2,1,3,7,9,4,6,8,5/E:(4,5)(6,7,8)/CRV:4.1,5.1,6.1,7.1,8.1 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 Nov13-2019 15:56:19 1 1 Molybdenum TZP 4p t21.O ADF 2019 Nov13-2019 15:56:22 1 1 Oxygen TZP 1s t21.H ADF 2019 Nov13-2019 15:56:17 1 1 Hydrogen TZP 1 1 -2.85624984 0.21243854 0.00100000 F 0.05792976 0.00066667 F 0.21243854 0.05792976 0.05520897 0.01000000 F 0.01702189 0.00666667 F Cartesian 303.87579999999997 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