ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar05-2024 02:43:15 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 911.6274000000004 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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.O ADF 2019 Mar05-2024 02:43:14 1 1 Oxygen TZP 1s t21.Mo ADF 2019 Mar05-2024 02:43:13 1 1 Molybdenum TZP 3d t21.H ADF 2019 Mar05-2024 02:43:12 1 1 Hydrogen TZP 1 1 -8.89895840 0.00051992 0.00100000 T 0.00016474 0.00066667 T 0.00051992 0.00016474 0.00260747 0.01000000 T 0.00098510 0.00666667 T Cartesian 911.6274000000004 AuxInfo=1/1/N:2;4;6;8;12;10;9;1;3;5;7;11;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:28nO1MoOMoO1MoO1MoOMoO1MoOO1OOOO1O1O1OO1O1O1OO1OH/rB:;;;s2;s3;s4;;;s1s9;;s3s11;s2s8;s2;s4s6;s4s10;s8s10;s6;s8;s8;s2s12;s4;s6;s12;s4s6;s10;s2s12;s9;/rC:4.1552,-1.9464,.8216;-.127,3.5367,-.3259;-2.6898,-.1437,.6917;-.2063,-3.8561,.1619;.0226,4.9802,.6747;-2.7478,-2.0426,.2429;.0011,-5.2811,1.1748;3.3227,2.0484,.0811;1.9493,-1.645,-1.4883;2.5219,-1.4334,.4259;-3.7696,2.4197,1.059;-2.6052,1.6484,-.0146;1.6718,2.7634,.4601;.5853,3.8229,-1.9091;-2.0816,-3.9456,-.178;1.553,-3.0109,.7756;3.2212,.3336,-.5826;-3.9981,-2.5591,1.3679;4.3028,2.1031,1.5479;4.1183,3.029,-1.1485;-1.9604,3.5493,-.7213;.4344,-4.1092,-1.4739;-3.3873,-1.8628,-1.385;-3.2881,1.3282,-1.6032;-.8474,-2.0606,.7545;1.926,-.3737,1.6922;-.6948,1.7229,.3393;1.4707,-2.5071,-1.5808;/R:/0/N:8,10,2,4,12,6,19,20,9,1,26,5,14,7,22,11,24,18,23,17,13,16,21,27,15,25,3/E:(7,8)(10,11)(12,13)(14,15)(16,17)(18,19)(23,24)(25,26)/CRV:7.1,8.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1 2 2 CONVERGED -8.89896472 0.00036134 0.00100000 T 0.00011824 0.00066667 T 0.00036134 0.00011824 0.00384242 0.01000000 T 0.00146088 0.00666667 T NOSYM -5 O Mo O Mo O Mo O Mo O Mo O Mo O O O O O O O O O O O O O O O H 15.99491400 97.90540600 15.99491400 97.90540600 15.99491400 97.90540600 15.99491400 97.90540600 15.99491400 97.90540600 15.99491400 97.90540600 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 1.00782500 1.000000 298.150000 19897.5334 26943.3320 43680.8433 1 NOSYM 298.15 46.347 38.391 130.793 215.530 0.889 0.889 66.590 68.367 2.981 2.981 107.513 113.474 3879.14 553.10 4571.28 2.057189 -5.745 16.882 25.707 27.097 34.370 40.690 45.310 51.472 53.108 61.715 74.705 81.473 98.171 99.290 104.328 123.803 129.368 142.808 153.661 164.616 171.569 182.343 186.570 194.074 195.858 205.990 212.921 219.782 228.212 229.873 236.134 244.773 250.290 264.813 278.426 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Mar05-2024 02:43:15 Nodes: 1 Procs: 28 *** (NO TITLE) *** -5 -8.89895840 -8.89896472 GEOMETRY CONVERGED