ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Nov14-2019 10:25:33 GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 591.7522 AuxInfo=1/1/N:3;4;1;2;10;13;5;6;7;8;9;11;12;14;15;16;17/rA:19nMoMoMoMoO1O1OOO3OO1O1OOOO1O1HH2/rB:;;;s3;s4;s1s3;s2s4;s1s3s4;s1;s2;s1;s2;s2s3;s1s4;s3;s4;s13;s1s10;/rC:.8313,5.1301,3.0825;-.8252,2.3834,7.5539;-1.0416,2.5836,3.9269;.9769,5.3052,6.3465;-.455,1.0018,3.497;.3617,6.7774,7.0531;-.2356,3.6058,2.4789;-.0756,4.0871,7.5537;.1789,4.0453,4.8469;2.2865,4.8824,2.147;-2.1099,2.2869,8.7341;-.0366,6.4459,2.3266;.3707,1.1622,7.9298;-1.5076,2.1563,5.8371;1.5722,6.0429,4.6457;-2.6988,2.6503,3.3844;2.5324,5.0305,7.0785;.9523,.6481,7.3737;1.8229,4.1967,1.6606;/R:/0/N:2,3,4,1,13,11,5,16,6,17,12,14,8,7,15,10,9,19/E:(2,3)(7,8,9,10)(12,13)(14,15)/CRV:6.1,7.1,8.1,9.1,10.1,11.1,17.3,18.2 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 10:25:29 1 1 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