ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Feb17-2021 13:59:02 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.33 0.02 0.38 1 2 3 1 1.000 0.000 0.000 0.000 -6.493 2.471 41.409 11.031 S S S P S S P S 1 2 1 3 1.00 0.00 0.00 0.00 -6.4931 2.4706 11.0309 41.4090 1 H -0.0000 1.0000 0.0000 0.0000 0.0000 Feb17-2021 13:59:02 Nodes: 1 Procs: 1 Feb17-2021 13:59:02 Nodes: 1 Procs: 1 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Feb17-2021 13:59:03 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.74 0.02 0.81 1 2 3 4 5 1 2 3 4 1 2 3 2.000 1.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 4.000 0.000 0.000 -58.387 -4.007 0.717 9.945 67.810 -34.613 -0.700 15.214 100.731 -3.028 2.850 24.886 S S S S S P P P P D D D S P S D P S D S P D S P 1 1 2 1 2 3 2 4 3 3 5 4 2.00 6.00 1.00 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -58.3867 -34.6130 -4.0068 -3.0277 -0.6997 0.7169 2.8504 9.9454 15.2144 24.8857 67.8102 100.7305 1 Nb 0.0000 3.0000 6.0000 4.0000 0.0000 Feb17-2021 13:59:02 Nodes: 1 Procs: 1 Feb17-2021 13:59:02 Nodes: 1 Procs: 1 0 Feb17-2021 13:59:03 Nodes: 1 Procs: 1 Feb17-2021 13:59:03 Nodes: 1 Procs: 1 Niobium (TZP, 3d frozen) 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Feb17-2021 13:59:04 Hydrogen (TZP) kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.42 0.03 0.49 1 2 3 1 2 3 1 2.000 0.000 0.000 4.000 0.000 0.000 0.000 -24.020 24.654 804.880 -9.089 9.585 104.336 29.005 S S S P P P D S P P S D P S 1 1 2 2 1 3 3 2.00 4.00 0.00 0.00 0.00 0.00 0.00 -24.0201 -9.0888 9.5852 24.6539 29.0045 104.3364 804.8804 1 O -0.0000 2.0000 4.0000 0.0000 0.0000 Feb17-2021 13:59:02 Nodes: 1 Procs: 1 Feb17-2021 13:59:02 Nodes: 1 Procs: 1 0 Feb17-2021 13:59:03 Nodes: 1 Procs: 1 Feb17-2021 13:59:03 Nodes: 1 Procs: 1 Niobium (TZP, 3d frozen) 0 Feb17-2021 13:59:04 Nodes: 1 Procs: 1 Feb17-2021 13:59:04 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Feb17-2021 13:59:06 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 172.90338 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30.060086 141.496592 36.831009 13.722886 29.816037 116.263021 47.755736 27.141225 447.653719 269.466822 73.843920 247.400092 312.640020 626.944622 241.093859 38.480359 69.327942 13.498798 1.000000 298.150000 691.3568 761.0720 948.9262 1 NOSYM 298.15 41.402 27.704 24.588 93.693 0.889 0.889 30.469 32.247 2.981 2.981 25.334 31.295 172.90338 AuxInfo=1/1/N:1;8;5;4;6;9/rA:9nNbHHOOO1HOO1/rB:;;s1;s1s3;s1;s4;s1s2;s1;/rC:1.6516,1.363,2.9983;3.2286,.2416,1.3831;3.9239,2.3905,3.5231;2.0285,2.9118,4.3656;3.7675,1.6394,2.9181;.9223,.1141,4.1052;1.1793,3.3551,4.5547;2.2613,.1243,1.4408;.3078,2.2165,2.1092;/R:/0/N:1,4,5,8,6,9/E:(2,3,4)(5,6)/CRV:5.1,6.1 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 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 -7.298 -7.210 -6.656 -6.329 -6.118 -5.900 -5.624 -5.497 -5.295 -5.131 -0.627 -0.481 -0.082 0.856 0.874 1.288 1.450 1.595 2.477 3.191 A A A A A A A A A A A A A A A A A A A A 0.00000000007652 0.00002593716551 0.00002574396857 1 2 3 4 5 6 7 8 9 41 1 1 1 8 8 8 8 8 1.651625 1.363001 2.998303 3.228623 0.241592 1.383097 3.923856 2.390480 3.523102 1.179267 3.355136 4.554739 2.028496 2.911805 4.365609 3.767508 1.639435 2.918084 0.922300 0.114094 4.105174 2.261293 0.124323 1.440840 0.307813 2.216455 2.109159 1 3 -3 1.651625 1.363001 2.998303 Rho 0.1107179E+06 3,-3 2 3 -3 3.228623 0.241592 1.383097 Rho 0.4798672E+00 3,-3 3 3 -3 3.923856 2.390480 3.523102 Rho 0.4819055E+00 3,-3 4 3 -3 1.179267 3.355136 4.554739 Rho 0.4820144E+00 3,-3 5 3 -3 2.028496 2.911805 4.365609 Rho 0.3187199E+03 3,-3 6 3 -3 3.767508 1.639435 2.918084 Rho 0.3187350E+03 3,-3 7 3 -3 0.922300 0.114094 4.105174 Rho 0.3191335E+03 3,-3 8 3 -3 2.261293 0.124323 1.440840 Rho 0.3186999E+03 3,-3 9 3 -3 0.307813 2.216455 2.109159 Rho 0.3191400E+03 3,-3 10 3 -1 0.940389 1.816830 2.525949 Rho 0.1835033E+00 |GRAD(Rho)| 0.4491416E-15 GRAD(Rho)x 0.4184478E-15 GRAD(Rho)y -0.1629285E-15 GRAD(Rho)z 0.9161508E-17 Laplacian 0.6782353E+00 (-1/4)Del**2(Rho)) -0.1695588E+00 Diamond 0.1740013E+01 Metallicity 0.6020591E+01 Ellipticity 0.1357463E-01 Gb(Abramov) 0.2831800E+00 Vb(Abramov) -0.3968011E+00 Hb(Abramov) -0.1136211E+00 Ex_ueg -0.7701527E-01 Ec_ueg -0.1062170E-01 Delta_ex -0.7650333E-01 Delta_ec 0.1619275E-01 Delta_et -0.2204117E+00 Pxc 0.7250746E+01 Qxc -0.4724543E+01 3,-1 11 3 -1 1.989012 0.723545 2.190232 Rho 0.9822547E-01 |GRAD(Rho)| 0.4171726E-15 GRAD(Rho)x -0.1148780E-15 GRAD(Rho)y 0.1132924E-15 GRAD(Rho)z 0.3847088E-15 Laplacian 0.3698587E+00 (-1/4)Del**2(Rho)) -0.9246467E-01 Diamond 0.4662160E+00 Metallicity 0.3895988E+01 Ellipticity 0.1265942E+00 Gb(Abramov) 0.1216833E+00 Vb(Abramov) -0.1509020E+00 Hb(Abramov) -0.2921864E-01 Ex_ueg -0.3347217E-01 Ec_ueg -0.5217683E-02 Delta_ex -0.3617501E-01 Delta_ec 0.1085601E-01 Delta_et -0.1349673E+00 Pxc 0.6415141E+01 Qxc -0.3332257E+01 3,-1 12 3 -1 1.265135 0.700500 3.585436 Rho 0.1848276E+00 |GRAD(Rho)| 0.2544361E-14 GRAD(Rho)x 0.8949276E-15 GRAD(Rho)y 0.1685175E-14 GRAD(Rho)z -0.1683170E-14 Laplacian 0.6681976E+00 (-1/4)Del**2(Rho)) -0.1670494E+00 Diamond 0.1732307E+01 Metallicity 0.6184716E+01 Ellipticity 0.7882016E-02 Gb(Abramov) 0.2835584E+00 Vb(Abramov) -0.4000675E+00 Hb(Abramov) -0.1165090E+00 Ex_ueg -0.7775725E-01 Ec_ueg -0.1070914E-01 Delta_ex -0.7553219E-01 Delta_ec 0.1596529E-01 Delta_et -0.2176017E+00 Pxc 0.7260827E+01 Qxc -0.4731024E+01 3,-1 13 3 -1 1.826281 2.172960 3.708515 Rho 0.9340796E-01 |GRAD(Rho)| 0.4351699E-16 GRAD(Rho)x -0.8055283E-17 GRAD(Rho)y 0.3296652E-16 GRAD(Rho)z 0.2724058E-16 Laplacian 0.3558620E+00 (-1/4)Del**2(Rho)) -0.8896550E-01 Diamond 0.4201466E+00 Metallicity 0.3723672E+01 Ellipticity 0.1161686E+00 Gb(Abramov) 0.1145234E+00 Vb(Abramov) -0.1400813E+00 Hb(Abramov) -0.2555789E-01 Ex_ueg -0.3130139E-01 Ec_ueg -0.4927491E-02 Delta_ex -0.3437052E-01 Delta_ec 0.1049098E-01 Delta_et -0.1289854E+00 Pxc 0.6352399E+01 Qxc -0.3276198E+01 3,-1 14 3 -1 1.377817 3.249360 4.509227 Rho 0.3387155E+00 |GRAD(Rho)| 0.1196572E-12 GRAD(Rho)x 0.8153349E-13 GRAD(Rho)y -0.7091421E-13 GRAD(Rho)z -0.5139372E-13 Laplacian -0.1597416E+01 (-1/4)Del**2(Rho)) 0.3993540E+00 Diamond 0.6089322E+01 Metallicity -0.7099922E+01 Ellipticity 0.4925921E-02 Gb(Abramov) 0.2063277E+00 Vb(Abramov) -0.8120094E+00 Hb(Abramov) -0.6056817E+00 Ex_ueg -0.1743807E+00 Ec_ueg -0.2153116E-01 Delta_ex 0.1622797E+00 Delta_ec 0.5641604E-01 Delta_et -0.1368142E+01 Pxc 0.8098995E+01 Qxc 0.2876481E+01 3,-1 15 3 -1 2.748410 1.520497 2.969519 Rho 0.8738639E-01 |GRAD(Rho)| 0.8795838E-14 GRAD(Rho)x -0.8560671E-14 GRAD(Rho)y -0.1985431E-14 GRAD(Rho)z -0.3738278E-15 Laplacian 0.3243685E+00 (-1/4)Del**2(Rho)) -0.8109213E-01 Diamond 0.3439587E+00 Metallicity 0.3655786E+01 Ellipticity 0.1938680E+00 Gb(Abramov) 0.1034707E+00 Vb(Abramov) -0.1258492E+00 Hb(Abramov) -0.2237854E-01 Ex_ueg -0.2864025E-01 Ec_ueg -0.4567526E-02 Delta_ex -0.3066615E-01 Delta_ec 0.9355044E-02 Delta_et -0.1130579E+00 Pxc 0.6270407E+01 Qxc -0.3278034E+01 3,-1 16 3 -1 3.003499 0.214388 1.396834 Rho 0.3394723E+00 |GRAD(Rho)| 0.3453266E-12 GRAD(Rho)x -0.2688766E-12 GRAD(Rho)y -0.1220567E-12 GRAD(Rho)z 0.1790476E-12 Laplacian -0.1637640E+01 (-1/4)Del**2(Rho)) 0.4094101E+00 Diamond 0.6223873E+01 Metallicity -0.6951339E+01 Ellipticity 0.7094954E-02 Gb(Abramov) 0.2013846E+00 Vb(Abramov) -0.8121793E+00 Hb(Abramov) -0.6107947E+00 Ex_ueg -0.1749004E+00 Ec_ueg -0.2158762E-01 Delta_ex 0.1666308E+00 Delta_ec 0.5762459E-01 Delta_et -0.1399520E+01 Pxc 0.8101883E+01 Qxc 0.2891662E+01 3,-1 17 3 -1 3.887238 2.214791 3.381670 Rho 0.3393026E+00 |GRAD(Rho)| 0.1751369E-11 GRAD(Rho)x -0.1746741E-11 GRAD(Rho)y 0.1210312E-12 GRAD(Rho)z 0.3922286E-13 Laplacian -0.1613081E+01 (-1/4)Del**2(Rho)) 0.4032703E+00 Diamond 0.6163020E+01 Metallicity -0.7051297E+01 Ellipticity 0.6427521E-02 Gb(Abramov) 0.2050829E+00 Vb(Abramov) -0.8134361E+00 Hb(Abramov) -0.6083532E+00 Ex_ueg -0.1747839E+00 Ec_ueg -0.2157496E-01 Delta_ex 0.1639785E+00 Delta_ec 0.5697685E-01 Delta_et -0.1382689E+01 Pxc 0.8101237E+01 Qxc 0.2877984E+01 3,-1 1 2 3 4 5 6 7 8 13 15 12 11 10 16 17 14 1 1 1 1 1 2 3 4 4 5 6 8 9 8 5 7 2.100084 2.135372 1.821222 2.081276 1.823401 0.976121 0.977016 0.976475 2.100910 2.135920 1.821247 2.081987 1.823445 0.976155 0.977055 0.976524 25 25 22 25 23 16 15 16 1 2 3 4 5 6 7 8 9 Nb H H O O O H O O 1.8921 0.2871 0.2879 -0.9259 -0.9501 -0.9818 0.2813 -0.9100 -0.9806 2.0490 0.5928 0.5913 1.8720 1.8722 1.9444 0.6050 1.8739 1.9447 6.2040 0.1200 0.1207 5.0258 5.0503 5.0154 0.1138 5.0091 5.0140 2.8550 0.0000 0.0000 0.0281 0.0275 0.0220 0.0000 0.0270 0.0219 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 6 7 8 9 Nb H H O O O H O O 2.918231 0.029995 0.019617 -0.795498 -0.810634 -1.288075 0.029880 -0.829518 -1.273999 2.186233 0.378134 0.326954 -0.974571 -1.038858 -1.083764 0.320806 -1.041877 -1.073057 2.024548 0.312270 0.374665 -1.087490 -0.988724 -1.037924 0.404577 -0.961607 -1.040315 -14.81158501 -10.77470244 -27.89919173 33.37427396 16.72180390 -20.13299695 -50.97998722 31.48561851 -32.61064557 -48.20742241 -30.3404 58.2567 -25.9916 -59.0478 -9.2737 -66.3969 Feb17-2021 13:59:02 Nodes: 1 Procs: 1 Feb17-2021 13:59:02 Nodes: 1 Procs: 1 0 Feb17-2021 13:59:03 Nodes: 1 Procs: 1 Feb17-2021 13:59:03 Nodes: 1 Procs: 1 Niobium (TZP, 3d frozen) 0 Feb17-2021 13:59:04 Nodes: 1 Procs: 1 Feb17-2021 13:59:04 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Feb17-2021 13:59:06 Nodes: 2 Procs: 56 *** (NO TITLE) *** -2 -2.38513030 -2.39325906 -2.39833126 -2.39973810 -2.40339197 -2.40654238 -2.41132546 -2.41661859 -2.42203083 -2.41277332 -2.42385523 -2.42346317 -2.42753604 -2.42981795 -2.43079992 -2.43237546 -2.43358494 -2.43439242 -2.43505663 -2.43566044 -2.43691163 -2.43786141 -2.43843491 -2.43801303 -2.43836654 -2.43881050 -2.43922632 -2.43958464 -2.43989375 -2.43994950 -2.44002378 -2.44004212 GEOMETRY CONVERGED