ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar05-2024 02:28:29 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 463.8133999999998 AuxInfo=1/1/N:3;1;2;11;13;4;5;6;7;8;9;10;12;14/rA:16nMoMoMoO1O1OO1O1O1O3OOOO1HH/rB:;;s1;s2;s2s3;s3;s2;s1;s1s2s3;s2;s1s3;s1;s3;s13;s11;/rC:3.7227,3.5807,7.2293;7.0864,3.888,9.6153;4.8083,1.6068,9.6325;2.919,3.0289,5.7771;8.7667,3.5095,9.3193;6.5323,2.1879,10.3949;3.8131,1.5583,11.0698;6.997,4.9731,10.9773;2.6895,4.7918,7.9442;5.2956,3.4042,8.7261;6.9876,5.2158,8.0791;3.4568,1.9255,8.2472;5.1512,4.5054,6.3201;5.2671,-.0226,9.1814;5.8863,4.7798,6.9649;7.8848,5.3595,7.7181;/R:/0/N:1,2,3,13,4,9,11,5,8,7,14,12,6,10/E:(1,2)(4,7)(5,6,8,9)(10,11)(12,13)/CRV:5.1,6.1,8.1,9.1,10.1,11.1,14.3 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 Mar05-2024 02:28:27 1 1 Molybdenum TZP 3d t21.O ADF 2019 Mar05-2024 02:28:28 1 1 Oxygen TZP 1s t21.H ADF 2019 Mar05-2024 02:28:26 1 1 Hydrogen TZP 1 1 -4.73054485 0.00075832 0.00100000 T 0.00025063 0.00066667 T 0.00075832 0.00025063 0.00554555 0.01000000 T 0.00172772 0.00666667 T Cartesian 463.8133999999998 AuxInfo=1/1/N:3;1;2;11;13;4;5;6;7;8;9;10;12;14/rA:16nMoMoMoO1O1OO1O1O1O3OOOO1HH/rB:;;s1;s2;s2s3;s3;s2;s1;s1s2s3;s2;s1s3;s1;s3;s13;s11;/rC:3.7217,3.58,7.229;7.0868,3.8877,9.6153;4.8083,1.6069,9.6325;2.9165,3.0272,5.7779;8.7672,3.5086,9.321;6.532,2.1879,10.3951;3.8131,1.5583,11.0698;6.9968,4.9725,10.9775;2.6885,4.791,7.9443;5.2958,3.4046,8.7254;6.9921,5.2166,8.08;3.4569,1.9252,8.2475;5.1478,4.5054,6.3171;5.2669,-.0226,9.1815;5.8835,4.7813,6.9604;7.8903,5.3618,7.7221;/R:/0/N:1,2,3,13,4,9,11,5,8,7,14,12,6,10/E:(1,2)(4,7)(5,6,8,9)(10,11)(12,13)/CRV:5.1,6.1,8.1,9.1,10.1,11.1,14.3 2 2 CONVERGED -4.73054629 0.00098655 0.00100000 T 0.00033388 0.00066667 T 0.00098655 0.00033388 0.00229721 0.01000000 T 0.00066225 0.00666667 T NOSYM -2 Mo Mo Mo O O O O O O O O O O O H H 97.90540600 97.90540600 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