ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Nov13-2019 16:28:08 GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP 591.7522 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17/rA:17nMoMoMoMoO1O1OOO3O1O1O1O1OOO1O1/rB:;;;s3;s4;s1s3;s2s4;s1s3s4;s1;s2;s1;s2;s2s3;s1s4;s3;s4;/rC:.8332,5.1329,3.0845;-.8206,2.3919,7.5604;-1.0423,2.5899,3.9336;.984,5.3101,6.3482;-.4588,1.0069,3.504;.3722,6.7837,7.0548;-.237,3.6099,2.4837;-.0684,4.0945,7.5579;.1818,4.0503,4.8508;2.2865,4.8824,2.147;-2.1036,2.2982,8.7428;-.034,6.4495,2.3291;.374,1.1692,7.9354;-1.506,2.1646,5.8449;1.5778,6.0458,4.646;-2.7003,2.6587,3.3936;2.5403,5.0336,7.078;/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: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.Mo ADF 2019 Nov13-2019 16:28:03 1 1 Molybdenum TZP 4p t21.O ADF 2019 Nov13-2019 16:28:06 1 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