ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Feb16-2021 16:39:17 Niobium (TZP, 3d frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP 297.80856 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9/rA:9nNbNbO1O1OO1O1O1O1/rB:;s2;s1;s1s2;s1;s2;s1;s2;/rC:-.3137,5.9602,2.5711;-.8638,3.4151,5.0552;.3651,2.1814,4.6982;-.1457,4.7222,1.3077;-.312,5.1452,4.3422;-1.8375,6.8351,2.3005;-1.0534,3.5497,6.8174;1.0393,7.1062,2.4403;-2.4067,2.8992,4.3406;/R:/0/N:1,2,4,6,8,3,7,9,5/E:(1,2)(3,4,5,6,7,8)/CRV:1.4,2.4,3.1,4.1,5.1,6.1,7.1,8.1 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.Nb ADF 2019 Feb16-2021 16:39:11 1 1 Niobium TZP 3d t21.O ADF 2019 Feb16-2021 16:39:13 1 1 Oxygen TZP 1s 1 1 -3.23840896 0.11913991 0.00100000 F 0.05921281 0.00066667 F 0.11913991 0.05921281 0.07820599 0.01000000 F 0.03613963 0.00666667 F Cartesian 297.80856 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T 0.00050395 0.00018977 0.01243717 0.01000000 F 0.00631826 0.00666667 T Cartesian 297.80856 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9/rA:9nNbNbO1O1OO1O1O1O1/rB:;s2;s1;s1s2;s1;s2;s1;s2;/rC:-.3109,5.9977,2.5258;-.8726,3.3682,5.0872;.4229,2.0894,4.7486;-.1299,4.7386,1.1845;-.3198,5.1224,4.3163;-1.8915,6.9298,2.2744;-1.0586,3.5778,6.9187;1.1157,7.1784,2.4487;-2.4836,2.8121,4.369;/R:/0/N:1,2,4,6,8,3,7,9,5/E:(1,2)(3,4,5,6,7,8)/CRV:1.4,2.4,3.1,4.1,5.1,6.1,7.1,8.1 10 10 CONVERGED -3.26661780 0.00034805 0.00100000 T 0.00015898 0.00066667 T 0.00034805 0.00015898 0.00484357 0.01000000 T 0.00242445 0.00666667 T NOSYM -4 Nb Nb O O O O O O O 92.90637600 92.90637600 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 15.99491400 267.44 48.62 325.35 0.493222 19.212 20.619 38.230 150.883 154.571 158.277 251.672 258.419 267.074 269.281 269.601 271.472 273.655 410.114 649.163 719.407 720.597 724.607 725.675 800.028 803.656 Nb Nb O O O O O O O 0.027 -0.003 -0.011 -0.036 0.007 0.012 -0.200 -0.059 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497.263604 10438.123494 3776.284685 2916.597899 5183.705566 4084.575816 145.614171 17.783213 0.000000 8.711936 6.415337 3.290819 0.003665 14.704057 24.902346 117.629860 13.197440 22.240944 14.578155 2.320108 5.209099 51.117513 1698.454645 680.953406 526.801856 941.501810 742.962543 29.200272 3.582271 1.000000 298.150000 1024.9246 4899.1539 4915.7266 1 NOSYM 298.15 42.971 31.579 33.967 108.517 0.889 0.889 16.318 18.095 2.981 2.981 28.628 34.590 297.80856 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9/rA:9nNbNbO1O1OO1O1O1O1/rB:;s2;s1;s1s2;s1;s2;s1;s2;/rC:-.3109,5.9977,2.5258;-.8726,3.3682,5.0872;.4229,2.0894,4.7486;-.1299,4.7386,1.1845;-.3198,5.1224,4.3163;-1.8915,6.9298,2.2744;-1.0586,3.5778,6.9187;1.1157,7.1784,2.4487;-2.4836,2.8121,4.369;/R:/0/N:1,2,4,6,8,3,7,9,5/E:(1,2)(3,4,5,6,7,8)/CRV:1.4,2.4,3.1,4.1,5.1,6.1,7.1,8.1 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 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-55.19932006 -38.0111 81.1268 -23.3262 -79.0689 -29.6098 -88.8892 Feb16-2021 16:39:10 Nodes: 1 Procs: 1 Feb16-2021 16:39:11 Nodes: 1 Procs: 1 0 Feb16-2021 16:39:12 Nodes: 1 Procs: 1 Feb16-2021 16:39:13 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Feb16-2021 16:39:17 Nodes: 2 Procs: 56 *** (NO TITLE) *** -4 -3.23840896 -3.26560960 -3.26592110 -3.26608589 -3.26611821 -3.26615516 -3.26626832 -3.26644797 -3.26656140 -3.26661780 GEOMETRY CONVERGED