ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Apr30-2021 20:50:00 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.59 0.03 1.10 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 Apr30-2021 20:50:00 Nodes: 1 Procs: 1 Apr30-2021 20:50:00 Nodes: 1 Procs: 1 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Apr30-2021 20:50:01 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.45 0.04 1.55 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 Apr30-2021 20:50:00 Nodes: 1 Procs: 1 Apr30-2021 20:50:00 Nodes: 1 Procs: 1 0 Apr30-2021 20:50:01 Nodes: 1 Procs: 1 Apr30-2021 20:50:02 Nodes: 1 Procs: 1 Niobium (TZP, 3d frozen) 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Apr30-2021 20:50:04 Hydrogen (TZP) kimik2159 kimik2159 kimik2159 kimik2159 kimik2159 kimik2159 kimik2159 kimik2159 kimik2159 kimik2159 kimik2159 kimik2159 kimik2157 kimik2157 kimik2157 kimik2157 kimik2157 kimik2157 kimik2157 kimik2157 kimik2157 kimik2157 kimik2157 kimik2157 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.79 0.03 0.87 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 Apr30-2021 20:50:00 Nodes: 1 Procs: 1 Apr30-2021 20:50:00 Nodes: 1 Procs: 1 0 Apr30-2021 20:50:01 Nodes: 1 Procs: 1 Apr30-2021 20:50:02 Nodes: 1 Procs: 1 Niobium (TZP, 3d frozen) 0 Apr30-2021 20:50:04 Nodes: 1 Procs: 1 Apr30-2021 20:50:04 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Apr30-2021 20:50:05 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 688.5235 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-2.420 -2.194 -2.171 -1.784 -1.699 -1.688 -1.542 A A A A A A A A A A A A A A A A A A A A 0.00000000026189 0.00014001409546 0.00006160367827 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 8 8 8 8 8 8 8 8 8 8 8 41 41 41 41 41 1 5.134061 7.285219 11.008649 4.239988 4.817487 12.453904 8.267155 4.404116 8.320227 6.086628 5.376229 6.592365 5.359338 8.354277 7.151728 4.721871 7.025581 4.555869 0.655485 7.370617 8.688034 4.609167 6.265369 8.603062 5.859728 4.403919 10.020296 3.363890 8.524013 9.174073 2.765037 6.680673 6.745460 7.102786 7.081558 8.999438 5.977670 9.916603 9.583445 2.565114 5.693232 10.195046 4.691209 6.760469 6.312309 6.717244 5.258037 8.454241 5.380521 8.119762 9.194215 2.381537 6.949678 8.668102 4.418015 5.487350 10.820949 5.800225 10.795392 9.197837 1 3 -3 5.134061 7.285219 11.008649 Rho 0.3190597E+03 3,-3 2 3 -3 4.239988 4.817487 12.453904 Rho 0.3193024E+03 3,-3 3 3 -3 8.267155 4.404116 8.320227 Rho 0.3193014E+03 3,-3 4 3 -3 6.086628 5.376229 6.592365 Rho 0.3190068E+03 3,-3 5 3 -3 5.359338 8.354277 7.151728 Rho 0.3190646E+03 3,-3 6 3 -3 4.721871 7.025581 4.555869 Rho 0.3192925E+03 3,-3 7 3 -3 0.655485 7.370617 8.688034 Rho 0.3192932E+03 3,-3 8 3 -3 4.609167 6.265369 8.603062 Rho 0.3188823E+03 3,-3 9 3 -3 5.859728 4.403919 10.020296 Rho 0.3190099E+03 3,-3 10 3 -3 3.363890 8.524013 9.174073 Rho 0.3190643E+03 3,-3 11 3 -3 2.765037 6.680673 6.745460 Rho 0.3190047E+03 3,-3 12 3 -3 7.102786 7.081558 8.999438 Rho 0.3190598E+03 3,-3 13 3 -3 5.977670 9.916603 9.583445 Rho 0.3186580E+03 3,-3 14 3 -3 2.565114 5.693232 10.195046 Rho 0.3190082E+03 3,-3 15 3 -3 4.691209 6.760469 6.312309 Rho 0.1107178E+06 3,-3 16 3 -3 6.717244 5.258037 8.454241 Rho 0.1107177E+06 3,-3 17 3 -3 5.380521 8.119762 9.194215 Rho 0.1107179E+06 3,-3 18 3 -3 2.381537 6.949678 8.668102 Rho 0.1107178E+06 3,-3 19 3 -3 4.418015 5.487350 10.820949 Rho 0.1107178E+06 3,-3 20 3 -3 5.800225 10.795392 9.197837 Rho 0.4605880E+00 3,-3 21 3 +1 3.827655 7.297930 8.854042 Rho 0.3151234E-01 |GRAD(Rho)| 0.9226190E-16 GRAD(Rho)x 0.1331975E-16 GRAD(Rho)y 0.9087030E-16 GRAD(Rho)z -0.8799461E-17 Laplacian 0.1126475E+00 (-1/4)Del**2(Rho)) -0.2816187E-01 Diamond 0.1425186E-01 Metallicity 0.1923207E+01 Ellipticity -0.2096400E+01 Gb(Abramov) 0.2780143E-01 Vb(Abramov) -0.2744099E-01 Hb(Abramov) 0.3604380E-03 Ex_ueg -0.7351217E-02 Ec_ueg -0.1421876E-02 Delta_ex -0.6976420E-02 Delta_ec 0.1054739E-02 Delta_et -0.9880841E-02 Pxc 0.5170083E+01 Qxc -0.6614355E+01 3,+1 22 3 -1 3.684411 6.715731 6.554281 Rho 0.1245599E+00 |GRAD(Rho)| 0.5693488E-15 GRAD(Rho)x 0.5633786E-15 GRAD(Rho)y 0.5165461E-16 GRAD(Rho)z -0.6398826E-16 Laplacian 0.4784296E+00 (-1/4)Del**2(Rho)) -0.1196074E+00 Diamond 0.7740249E+00 Metallicity 0.4474649E+01 Ellipticity 0.2706622E-01 Gb(Abramov) 0.1689385E+00 Vb(Abramov) -0.2182695E+00 Hb(Abramov) -0.4933107E-01 Ex_ueg -0.4594337E-01 Ec_ueg -0.6835476E-02 Delta_ex -0.4909325E-01 Delta_ec 0.1266337E-01 Delta_et -0.1637492E+00 Pxc 0.6721313E+01 Qxc -0.3876791E+01 3,-1 23 3 +1 4.935239 7.199789 7.723265 Rho 0.3109375E-01 |GRAD(Rho)| 0.3440513E-13 GRAD(Rho)x -0.4926513E-14 GRAD(Rho)y -0.8243813E-14 GRAD(Rho)z -0.3303758E-13 Laplacian 0.1107347E+00 (-1/4)Del**2(Rho)) -0.2768367E-01 Diamond 0.1359204E-01 Metallicity 0.1913307E+01 Ellipticity -0.2047896E+01 Gb(Abramov) 0.2728368E-01 Vb(Abramov) -0.2688368E-01 Hb(Abramov) 0.3999988E-03 Ex_ueg -0.7221307E-02 Ec_ueg -0.1400161E-02 Delta_ex -0.6818605E-02 Delta_ec 0.1013875E-02 Delta_et -0.9480758E-02 Pxc 0.5157484E+01 Qxc -0.6725288E+01 3,+1 24 3 +1 3.729277 6.549098 7.671332 Rho 0.2837593E-01 |GRAD(Rho)| 0.3988099E-16 GRAD(Rho)x 0.3022061E-16 GRAD(Rho)y -0.2207160E-16 GRAD(Rho)z 0.1378596E-16 Laplacian 0.1010310E+00 (-1/4)Del**2(Rho)) -0.2525775E-01 Diamond 0.1459046E-01 Metallicity 0.1800564E+01 Ellipticity -0.6493797E+01 Gb(Abramov) 0.2441820E-01 Vb(Abramov) -0.2357865E-01 Hb(Abramov) 0.8395492E-03 Ex_ueg -0.6392222E-02 Ec_ueg -0.1260144E-02 Delta_ex -0.6395955E-02 Delta_ec 0.1527419E-02 Delta_et -0.1392793E-01 Pxc 0.5072612E+01 Qxc -0.4187428E+01 3,+1 25 3 +1 5.253963 5.410374 9.364848 Rho 0.2816754E-01 |GRAD(Rho)| 0.2561220E-16 GRAD(Rho)x 0.1590102E-16 GRAD(Rho)y -0.4930187E-17 GRAD(Rho)z 0.1946370E-16 Laplacian 0.1001054E+00 (-1/4)Del**2(Rho)) -0.2502635E-01 Diamond 0.1428962E-01 Metallicity 0.1795025E+01 Ellipticity -0.6587342E+01 Gb(Abramov) 0.2417139E-01 Vb(Abramov) -0.2331642E-01 Hb(Abramov) 0.8549613E-03 Ex_ueg -0.6329707E-02 Ec_ueg -0.1249480E-02 Delta_ex -0.6322671E-02 Delta_ec 0.1509999E-02 Delta_et -0.1374650E-01 Pxc 0.5065873E+01 Qxc -0.4187202E+01 3,+1 26 3 +1 5.909538 6.484789 8.752526 Rho 0.3113982E-01 |GRAD(Rho)| 0.1482961E-15 GRAD(Rho)x 0.4169934E-16 GRAD(Rho)y -0.3956990E-16 GRAD(Rho)z -0.1367009E-15 Laplacian 0.1095637E+00 (-1/4)Del**2(Rho)) -0.2739093E-01 Diamond 0.1330102E-01 Metallicity 0.1938534E+01 Ellipticity -0.2039240E+01 Gb(Abramov) 0.2711032E-01 Vb(Abramov) -0.2682972E-01 Hb(Abramov) 0.2806033E-03 Ex_ueg -0.7235578E-02 Ec_ueg -0.1402549E-02 Delta_ex -0.6735202E-02 Delta_ec 0.9778103E-03 Delta_et -0.9148229E-02 Pxc 0.5158877E+01 Qxc -0.6888046E+01 3,+1 27 3 +1 5.362693 5.912620 7.588175 Rho 0.2834351E-01 |GRAD(Rho)| 0.7028172E-16 GRAD(Rho)x 0.5046163E-16 GRAD(Rho)y -0.2541149E-16 GRAD(Rho)z -0.4180192E-16 Laplacian 0.1010103E+00 (-1/4)Del**2(Rho)) -0.2525258E-01 Diamond 0.1457670E-01 Metallicity 0.1797505E+01 Ellipticity -0.6585378E+01 Gb(Abramov) 0.2440033E-01 Vb(Abramov) -0.2354807E-01 Hb(Abramov) 0.8522526E-03 Ex_ueg -0.6382486E-02 Ec_ueg -0.1258484E-02 Delta_ex -0.6393771E-02 Delta_ec 0.1529115E-02 Delta_et -0.1393945E-01 Pxc 0.5071566E+01 Qxc -0.4181354E+01 3,+1 28 3 -1 6.275257 7.561415 9.087174 Rho 0.1132345E+00 |GRAD(Rho)| 0.9546167E-13 GRAD(Rho)x -0.7858285E-13 GRAD(Rho)y 0.5414174E-13 GRAD(Rho)z -0.2517353E-14 Laplacian 0.4322241E+00 (-1/4)Del**2(Rho)) -0.1080560E+00 Diamond 0.6281150E+00 Metallicity 0.4225411E+01 Ellipticity 0.1110653E-01 Gb(Abramov) 0.1481342E+00 Vb(Abramov) -0.1882124E+00 Hb(Abramov) -0.4007817E-01 Ex_ueg -0.4045978E-01 Ec_ueg -0.6133501E-02 Delta_ex -0.4342225E-01 Delta_ec 0.1181603E-01 Delta_et -0.1504409E+00 Pxc 0.6596523E+01 Qxc -0.3674860E+01 3,-1 29 3 -1 6.373271 5.326736 7.482064 Rho 0.1266830E+00 |GRAD(Rho)| 0.2478978E-11 GRAD(Rho)x -0.8266354E-12 GRAD(Rho)y 0.1645722E-12 GRAD(Rho)z -0.2331292E-11 Laplacian 0.4853327E+00 (-1/4)Del**2(Rho)) -0.1213332E+00 Diamond 0.8016145E+00 Metallicity 0.4537022E+01 Ellipticity 0.2903142E-01 Gb(Abramov) 0.1726373E+00 Vb(Abramov) -0.2239415E+00 Hb(Abramov) -0.5130416E-01 Ex_ueg -0.4699045E-01 Ec_ueg -0.6968057E-02 Delta_ex -0.5000796E-01 Delta_ec 0.1280164E-01 Delta_et -0.1660171E+00 Pxc 0.6743694E+01 Qxc -0.3906373E+01 3,-1 30 3 -1 6.913443 6.217725 8.741204 Rho 0.1353958E+00 |GRAD(Rho)| 0.9144728E-14 GRAD(Rho)x -0.1832722E-14 GRAD(Rho)y -0.8584333E-14 GRAD(Rho)z -0.2564450E-14 Laplacian 0.5130792E+00 (-1/4)Del**2(Rho)) -0.1282698E+00 Diamond 0.9211031E+00 Metallicity 0.4794801E+01 Ellipticity 0.2397168E-01 Gb(Abramov) 0.1880179E+00 Vb(Abramov) -0.2477660E+00 Hb(Abramov) -0.5974810E-01 Ex_ueg -0.5134820E-01 Ec_ueg -0.7515294E-02 Delta_ex -0.5375879E-01 Delta_ec 0.1338384E-01 Delta_et -0.1755602E+00 Pxc 0.6832494E+01 Qxc -0.4016694E+01 3,-1 31 3 -1 2.597418 6.804773 7.663261 Rho 0.1236420E+00 |GRAD(Rho)| 0.9441154E-14 GRAD(Rho)x -0.2508539E-14 GRAD(Rho)y 0.1760565E-14 GRAD(Rho)z 0.8929896E-14 Laplacian 0.4752913E+00 (-1/4)Del**2(Rho)) -0.1188228E+00 Diamond 0.7624012E+00 Metallicity 0.4449007E+01 Ellipticity 0.2683642E-01 Gb(Abramov) 0.1673225E+00 Vb(Abramov) -0.2158222E+00 Hb(Abramov) -0.4849966E-01 Ex_ueg -0.4549248E-01 Ec_ueg -0.6778246E-02 Delta_ex -0.4868817E-01 Delta_ec 0.1260828E-01 Delta_et -0.1628438E+00 Pxc 0.6711541E+01 Qxc -0.3861602E+01 3,-1 32 3 -1 3.542264 6.598110 8.636264 Rho 0.5487734E-01 |GRAD(Rho)| 0.9898351E-16 GRAD(Rho)x 0.8332771E-16 GRAD(Rho)y 0.2014668E-16 GRAD(Rho)z 0.4948070E-16 Laplacian 0.2297728E+00 (-1/4)Del**2(Rho)) -0.5744321E-01 Diamond 0.1319903E+00 Metallicity 0.2376674E+01 Ellipticity 0.1974930E-01 Gb(Abramov) 0.6104944E-01 Vb(Abramov) -0.6465566E-01 Hb(Abramov) -0.3606226E-02 Ex_ueg -0.1540195E-01 Ec_ueg -0.2686198E-02 Delta_ex -0.1935560E-01 Delta_ec 0.6827930E-02 Delta_et -0.7375187E-01 Pxc 0.5733739E+01 Qxc -0.2834768E+01 3,-1 33 3 +1 3.625087 6.046624 9.446136 Rho 0.2822886E-01 |GRAD(Rho)| 0.9172846E-16 GRAD(Rho)x -0.6887436E-16 GRAD(Rho)y -0.2722647E-16 GRAD(Rho)z 0.5412165E-16 Laplacian 0.1002565E+00 (-1/4)Del**2(Rho)) -0.2506414E-01 Diamond 0.1434119E-01 Metallicity 0.1798827E+01 Ellipticity -0.6495728E+01 Gb(Abramov) 0.2422377E-01 Vb(Abramov) -0.2338340E-01 Hb(Abramov) 0.8403709E-03 Ex_ueg -0.6348088E-02 Ec_ueg -0.1252617E-02 Delta_ex -0.6334782E-02 Delta_ec 0.1510125E-02 Delta_et -0.1375480E-01 Pxc 0.5067860E+01 Qxc -0.4194873E+01 3,+1 34 3 -1 2.904144 7.774699 8.934078 Rho 0.1424469E+00 |GRAD(Rho)| 0.1815696E-15 GRAD(Rho)x -0.8107122E-16 GRAD(Rho)y 0.1621695E-15 GRAD(Rho)z -0.9798477E-17 Laplacian 0.5317062E+00 (-1/4)Del**2(Rho)) -0.1329265E+00 Diamond 0.1018073E+01 Metallicity 0.5035350E+01 Ellipticity 0.3103594E-01 Gb(Abramov) 0.2001730E+00 Vb(Abramov) -0.2674194E+00 Hb(Abramov) -0.6724644E-01 Ex_ueg -0.5494426E-01 Ec_ueg -0.7961772E-02 Delta_ex -0.5643979E-01 Delta_ec 0.1376659E-01 Delta_et -0.1821271E+00 Pxc 0.6901008E+01 Qxc -0.4099767E+01 3,-1 35 3 -1 4.322894 5.130278 11.687582 Rho 0.2079269E+00 |GRAD(Rho)| 0.6348819E-10 GRAD(Rho)x -0.6414756E-11 GRAD(Rho)y -0.2408041E-10 GRAD(Rho)z 0.5839293E-10 Laplacian 0.7709396E+00 (-1/4)Del**2(Rho)) -0.1927349E+00 Diamond 0.2269887E+01 Metallicity 0.6522949E+01 Ellipticity 0.5432251E-03 Gb(Abramov) 0.3380232E+00 Vb(Abramov) -0.4833116E+00 Hb(Abramov) -0.1452883E+00 Ex_ueg -0.9097721E-01 Ec_ueg -0.1225024E-01 Delta_ex -0.8958949E-01 Delta_ec 0.1746428E-01 Delta_et -0.2390604E+00 Pxc 0.7426567E+01 Qxc -0.5129869E+01 3,-1 36 3 -1 3.450759 5.600217 10.478883 Rho 0.1275192E+00 |GRAD(Rho)| 0.4256357E-15 GRAD(Rho)x -0.4051664E-15 GRAD(Rho)y -0.6533673E-16 GRAD(Rho)z -0.1128587E-15 Laplacian 0.4883406E+00 (-1/4)Del**2(Rho)) -0.1220851E+00 Diamond 0.8126143E+00 Metallicity 0.4558790E+01 Ellipticity 0.2933706E-01 Gb(Abramov) 0.1741502E+00 Vb(Abramov) -0.2262152E+00 Hb(Abramov) -0.5206504E-01 Ex_ueg -0.4740445E-01 Ec_ueg -0.7020358E-02 Delta_ex -0.5039296E-01 Delta_ec 0.1285267E-01 Delta_et -0.1668455E+00 Pxc 0.6752427E+01 Qxc -0.3920816E+01 3,-1 37 3 -1 4.521404 5.900911 9.671983 Rho 0.5196592E-01 |GRAD(Rho)| 0.3772757E-16 GRAD(Rho)x 0.1253969E-16 GRAD(Rho)y -0.7735105E-17 GRAD(Rho)z -0.3473174E-16 Laplacian 0.2151568E+00 (-1/4)Del**2(Rho)) -0.5378920E-01 Diamond 0.1140376E+00 Metallicity 0.2317692E+01 Ellipticity 0.1898794E-01 Gb(Abramov) 0.5663727E-01 Vb(Abramov) -0.5948534E-01 Hb(Abramov) -0.2848067E-02 Ex_ueg -0.1432220E-01 Ec_ueg -0.2523827E-02 Delta_ex -0.1784621E-01 Delta_ec 0.6343026E-02 Delta_et -0.6753977E-01 Pxc 0.5674796E+01 Qxc -0.2813517E+01 3,-1 38 3 -1 5.419285 6.034555 6.474617 Rho 0.1215294E+00 |GRAD(Rho)| 0.5313589E-15 GRAD(Rho)x -0.3116404E-15 GRAD(Rho)y 0.3546561E-15 GRAD(Rho)z -0.2438066E-15 Laplacian 0.4684074E+00 (-1/4)Del**2(Rho)) -0.1171019E+00 Diamond 0.7356163E+00 Metallicity 0.4386567E+01 Ellipticity 0.2540944E-01 Gb(Abramov) 0.1636804E+00 Vb(Abramov) -0.2102590E+00 Hb(Abramov) -0.4657856E-01 Ex_ueg -0.4445903E-01 Ec_ueg -0.6646756E-02 Delta_ex -0.4778110E-01 Delta_ec 0.1246823E-01 Delta_et -0.1605486E+00 Pxc 0.6688831E+01 Qxc -0.3832228E+01 3,-1 39 3 -1 5.671700 9.083343 9.367392 Rho 0.1325570E+00 |GRAD(Rho)| 0.5796339E-13 GRAD(Rho)x -0.6706997E-14 GRAD(Rho)y -0.5757059E-13 GRAD(Rho)z 0.6301993E-15 Laplacian 0.5879956E+00 (-1/4)Del**2(Rho)) -0.1469989E+00 Diamond 0.1043584E+01 Metallicity 0.4038718E+01 Ellipticity 0.9823267E-01 Gb(Abramov) 0.1969471E+00 Vb(Abramov) -0.2468953E+00 Hb(Abramov) -0.4994822E-01 Ex_ueg -0.4991778E-01 Ec_ueg -0.7336445E-02 Delta_ex -0.6146381E-01 Delta_ec 0.1572096E-01 Delta_et -0.2061098E+00 Pxc 0.6804083E+01 Qxc -0.3909674E+01 3,-1 40 3 -1 6.254574 4.819013 9.273338 Rho 0.1233913E+00 |GRAD(Rho)| 0.3750486E-15 GRAD(Rho)x -0.9448822E-16 GRAD(Rho)y 0.2213534E-15 GRAD(Rho)z -0.2876388E-15 Laplacian 0.4755287E+00 (-1/4)Del**2(Rho)) -0.1188822E+00 Diamond 0.7604169E+00 Metallicity 0.4431773E+01 Ellipticity 0.2704619E-01 Gb(Abramov) 0.1670646E+00 Vb(Abramov) -0.2152470E+00 Hb(Abramov) -0.4818241E-01 Ex_ueg -0.4536956E-01 Ec_ueg -0.6762630E-02 Delta_ex -0.4868227E-01 Delta_ec 0.1260892E-01 Delta_et -0.1627758E+00 Pxc 0.6708863E+01 Qxc -0.3860938E+01 3,-1 41 3 -1 2.493230 6.288963 9.465053 Rho 0.1213052E+00 |GRAD(Rho)| 0.6824271E-14 GRAD(Rho)x -0.5351920E-14 GRAD(Rho)y 0.3347786E-14 GRAD(Rho)z -0.2592287E-14 Laplacian 0.4687807E+00 (-1/4)Del**2(Rho)) -0.1171952E+00 Diamond 0.7347264E+00 Metallicity 0.4369608E+01 Ellipticity 0.2477051E-01 Gb(Abramov) 0.1634796E+00 Vb(Abramov) -0.2097640E+00 Hb(Abramov) -0.4628444E-01 Ex_ueg -0.4434973E-01 Ec_ueg -0.6632823E-02 Delta_ex -0.4780014E-01 Delta_ec 0.1248726E-01 Delta_et -0.1607487E+00 Pxc 0.6686403E+01 Qxc -0.3827914E+01 3,-1 42 3 -1 4.320609 8.314268 9.178231 Rho 0.1040195E+00 |GRAD(Rho)| 0.3184822E-13 GRAD(Rho)x -0.1312020E-13 GRAD(Rho)y 0.2804737E-13 GRAD(Rho)z 0.7450815E-14 Laplacian 0.3937514E+00 (-1/4)Del**2(Rho)) -0.9843784E-01 Diamond 0.5183959E+00 Metallicity 0.4026388E+01 Ellipticity 0.2175638E-02 Gb(Abramov) 0.1316834E+00 Vb(Abramov) -0.1649289E+00 Hb(Abramov) -0.3324554E-01 Ex_ueg -0.3613028E-01 Ec_ueg -0.5569175E-02 Delta_ex -0.3880540E-01 Delta_ec 0.1102450E-01 Delta_et -0.1381923E+00 Pxc 0.6487546E+01 Qxc -0.3519925E+01 3,-1 43 3 +1 4.803826 6.589489 9.882118 Rho 0.3065901E-01 |GRAD(Rho)| 0.8359719E-16 GRAD(Rho)x 0.5955018E-16 GRAD(Rho)y 0.7181979E-17 GRAD(Rho)z -0.5822960E-16 Laplacian 0.1070684E+00 (-1/4)Del**2(Rho)) -0.2676710E-01 Diamond 0.1253275E-01 Metallicity 0.1932927E+01 Ellipticity -0.1993368E+01 Gb(Abramov) 0.2646787E-01 Vb(Abramov) -0.2616865E-01 Hb(Abramov) 0.2992263E-03 Ex_ueg -0.7087001E-02 Ec_ueg -0.1377649E-02 Delta_ex -0.6536788E-02 Delta_ec 0.9281624E-03 Delta_et -0.8667441E-02 Pxc 0.5144270E+01 Qxc -0.7042720E+01 3,+1 44 3 -1 4.794578 6.432747 10.913125 Rho 0.1343602E+00 |GRAD(Rho)| 0.1042468E-14 GRAD(Rho)x -0.2667137E-15 GRAD(Rho)y -0.1007115E-14 GRAD(Rho)z -0.3637159E-16 Laplacian 0.5117387E+00 (-1/4)Del**2(Rho)) -0.1279347E+00 Diamond 0.9093369E+00 Metallicity 0.4746234E+01 Ellipticity 0.2236153E-01 Gb(Abramov) 0.1864911E+00 Vb(Abramov) -0.2450475E+00 Hb(Abramov) -0.5855643E-01 Ex_ueg -0.5082521E-01 Ec_ueg -0.7449988E-02 Delta_ex -0.5350806E-01 Delta_ec 0.1335455E-01 Delta_et -0.1749276E+00 Pxc 0.6822186E+01 Qxc -0.4006728E+01 3,-1 45 3 -1 4.706996 6.899891 5.379516 Rho 0.2064370E+00 |GRAD(Rho)| 0.3015403E-14 GRAD(Rho)x -0.2112116E-14 GRAD(Rho)y -0.3829673E-15 GRAD(Rho)z 0.2117772E-14 Laplacian 0.7679119E+00 (-1/4)Del**2(Rho)) -0.1919780E+00 Diamond 0.2240464E+01 Metallicity 0.6470648E+01 Ellipticity 0.1375114E-02 Gb(Abramov) 0.3350223E+00 Vb(Abramov) -0.4780666E+00 Hb(Abramov) -0.1430443E+00 Ex_ueg -0.9010907E-01 Ec_ueg -0.1214994E-01 Delta_ex -0.8906582E-01 Delta_ec 0.1741868E-01 Delta_et -0.2382802E+00 Pxc 0.7416422E+01 Qxc -0.5113236E+01 3,-1 46 3 -1 4.651053 6.508693 7.504894 Rho 0.5322141E-01 |GRAD(Rho)| 0.1300677E-14 GRAD(Rho)x -0.5789735E-17 GRAD(Rho)y 0.1455230E-15 GRAD(Rho)z -0.1292498E-14 Laplacian 0.2220426E+00 (-1/4)Del**2(Rho)) -0.5551065E-01 Diamond 0.1222740E+00 Metallicity 0.2336976E+01 Ellipticity 0.2099577E-01 Gb(Abramov) 0.5862827E-01 Vb(Abramov) -0.6174589E-01 Hb(Abramov) -0.3117624E-02 Ex_ueg -0.1478542E-01 Ec_ueg -0.2593700E-02 Delta_ex -0.1855696E-01 Delta_ec 0.6594681E-02 Delta_et -0.7067061E-01 Pxc 0.5700511E+01 Qxc -0.2813928E+01 3,-1 47 3 -1 4.976397 7.152773 8.883533 Rho 0.9844891E-01 |GRAD(Rho)| 0.5562591E-15 GRAD(Rho)x 0.3263076E-15 GRAD(Rho)y -0.4404029E-15 GRAD(Rho)z -0.9483042E-16 Laplacian 0.3686025E+00 (-1/4)Del**2(Rho)) -0.9215062E-01 Diamond 0.4406468E+00 Metallicity 0.3924098E+01 Ellipticity 0.2125611E-02 Gb(Abramov) 0.1217017E+00 Vb(Abramov) -0.1512529E+00 Hb(Abramov) -0.2955113E-01 Ex_ueg -0.3357373E-01 Ec_ueg -0.5231189E-02 Delta_ex -0.3562977E-01 Delta_ec 0.1002616E-01 Delta_et -0.1238152E+00 Pxc 0.6417993E+01 Qxc -0.3553680E+01 3,-1 48 3 -1 5.042191 7.596443 6.759966 Rho 0.1431254E+00 |GRAD(Rho)| 0.9127578E-13 GRAD(Rho)x -0.3211061E-13 GRAD(Rho)y -0.7506563E-13 GRAD(Rho)z -0.4080842E-13 Laplacian 0.5352413E+00 (-1/4)Del**2(Rho)) -0.1338103E+00 Diamond 0.1030471E+01 Metallicity 0.5041868E+01 Ellipticity 0.2974934E-01 Gb(Abramov) 0.2016492E+00 Vb(Abramov) -0.2694881E+00 Hb(Abramov) -0.6783889E-01 Ex_ueg -0.5529350E-01 Ec_ueg -0.8004904E-02 Delta_ex -0.5687837E-01 Delta_ec 0.1383754E-01 Delta_et -0.1831859E+00 Pxc 0.6907453E+01 Qxc -0.4110440E+01 3,-1 49 3 -1 5.624432 5.789199 8.534596 Rho 0.5387901E-01 |GRAD(Rho)| 0.1481423E-15 GRAD(Rho)x 0.3915410E-16 GRAD(Rho)y -0.9515949E-16 GRAD(Rho)z -0.1065728E-15 Laplacian 0.2243467E+00 (-1/4)Del**2(Rho)) -0.5608667E-01 Diamond 0.1251845E+00 Metallicity 0.2360801E+01 Ellipticity 0.1698054E-01 Gb(Abramov) 0.5945936E-01 Vb(Abramov) -0.6283206E-01 Hb(Abramov) -0.3372692E-02 Ex_ueg -0.1502950E-01 Ec_ueg -0.2630387E-02 Delta_ex -0.1879081E-01 Delta_ec 0.6631965E-02 Delta_et -0.7128492E-01 Pxc 0.5713798E+01 Qxc -0.2833370E+01 3,-1 50 3 -1 7.539519 4.803175 8.382628 Rho 0.2075238E+00 |GRAD(Rho)| 0.7318384E-14 GRAD(Rho)x -0.6249775E-14 GRAD(Rho)y 0.3710790E-14 GRAD(Rho)z 0.8538702E-15 Laplacian 0.7720348E+00 (-1/4)Del**2(Rho)) -0.1930087E+00 Diamond 0.2266206E+01 Metallicity 0.6492664E+01 Ellipticity 0.2918093E-03 Gb(Abramov) 0.3375292E+00 Vb(Abramov) -0.4820498E+00 Hb(Abramov) -0.1445205E+00 Ex_ueg -0.9074214E-01 Ec_ueg -0.1222309E-01 Delta_ex -0.8966155E-01 Delta_ec 0.1748006E-01 Delta_et -0.2391776E+00 Pxc 0.7423829E+01 Qxc -0.5129361E+01 3,-1 51 3 -1 5.172521 4.926594 10.387424 Rho 0.1253269E+00 |GRAD(Rho)| 0.6631167E-14 GRAD(Rho)x -0.4760989E-14 GRAD(Rho)y 0.3425117E-14 GRAD(Rho)z 0.3094177E-14 Laplacian 0.4816940E+00 (-1/4)Del**2(Rho)) -0.1204235E+00 Diamond 0.7846415E+00 Metallicity 0.4490027E+01 Ellipticity 0.2787942E-01 Gb(Abramov) 0.1703998E+00 Vb(Abramov) -0.2203761E+00 Hb(Abramov) -0.4997630E-01 Ex_ueg -0.4632094E-01 Ec_ueg -0.6883334E-02 Delta_ex -0.4949555E-01 Delta_ec 0.1272144E-01 Delta_et -0.1646521E+00 Pxc 0.6729433E+01 Qxc -0.3890721E+01 3,-1 52 3 -1 5.245090 7.667822 10.139222 Rho 0.1153169E+00 |GRAD(Rho)| 0.1467413E-15 GRAD(Rho)x -0.1281984E-15 GRAD(Rho)y 0.8273818E-17 GRAD(Rho)z -0.7092037E-16 Laplacian 0.4427085E+00 (-1/4)Del**2(Rho)) -0.1106771E+00 Diamond 0.6573850E+00 Metallicity 0.4252557E+01 Ellipticity 0.1242474E-01 Gb(Abramov) 0.1522282E+00 Vb(Abramov) -0.1937793E+00 Hb(Abramov) -0.4155108E-01 Ex_ueg -0.4145487E-01 Ec_ueg -0.6261890E-02 Delta_ex -0.4466441E-01 Delta_ec 0.1204640E-01 Delta_et -0.1538759E+00 Pxc 0.6620185E+01 Qxc -0.3707697E+01 3,-1 53 3 -1 5.362120 8.225426 8.122031 Rho 0.1041145E+00 |GRAD(Rho)| 0.6955713E-13 GRAD(Rho)x 0.6886759E-14 GRAD(Rho)y 0.8977158E-14 GRAD(Rho)z 0.6863073E-13 Laplacian 0.3962891E+00 (-1/4)Del**2(Rho)) -0.9907226E-01 Diamond 0.5226156E+00 Metallicity 0.4006695E+01 Ellipticity 0.1789575E-03 Gb(Abramov) 0.1322069E+00 Vb(Abramov) -0.1653415E+00 Hb(Abramov) -0.3313463E-01 Ex_ueg -0.3617428E-01 Ec_ueg -0.5574959E-02 Delta_ex -0.3906875E-01 Delta_ec 0.1110211E-01 Delta_et -0.1392014E+00 Pxc 0.6488707E+01 Qxc -0.3519039E+01 3,-1 54 3 -1 5.839755 10.597757 9.284054 Rho 0.3348688E+00 |GRAD(Rho)| 0.2025251E-14 GRAD(Rho)x -0.1907179E-14 GRAD(Rho)y 0.5633074E-15 GRAD(Rho)z -0.3833980E-15 Laplacian -0.1781480E+01 (-1/4)Del**2(Rho)) 0.4453699E+00 Diamond 0.6525167E+01 Metallicity -0.6246310E+01 Ellipticity 0.3029381E-02 Gb(Abramov) 0.1667398E+00 Vb(Abramov) -0.7788496E+00 Hb(Abramov) -0.6121097E+00 Ex_ueg -0.1717452E+00 Ec_ueg -0.2124464E-01 Delta_ex 0.1807611E+00 Delta_ec 0.6185731E-01 Delta_et -0.1497073E+01 Pxc 0.8084168E+01 Qxc 0.2922227E+01 3,-1 55 3 -1 1.464748 7.171758 8.678241 Rho 0.2063266E+00 |GRAD(Rho)| 0.2020310E-13 GRAD(Rho)x 0.9650809E-14 GRAD(Rho)y -0.1624818E-13 GRAD(Rho)z 0.7143103E-14 Laplacian 0.7698200E+00 (-1/4)Del**2(Rho)) -0.1924550E+00 Diamond 0.2243245E+01 Metallicity 0.6448857E+01 Ellipticity 0.1284879E-02 Gb(Abramov) 0.3351558E+00 Vb(Abramov) -0.4778566E+00 Hb(Abramov) -0.1427008E+00 Ex_ueg -0.9004482E-01 Ec_ueg -0.1214251E-01 Delta_ex -0.8926610E-01 Delta_ec 0.1744898E-01 Delta_et -0.2386287E+00 Pxc 0.7415667E+01 Qxc -0.5115835E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 52 44 35 38 48 45 46 22 50 29 53 49 40 30 55 47 32 37 51 42 34 31 28 39 41 54 36 1 1 2 3 3 3 3 3 4 5 6 8 8 8 9 10 10 10 11 12 12 13 14 14 15 17 18 14 18 18 5 6 7 10 13 8 8 14 10 11 16 15 14 15 18 18 14 15 15 16 17 19 20 19 2.012306 1.944296 1.773965 1.985383 1.921262 1.776600 2.345080 1.975885 1.774646 1.969322 2.056015 2.341121 1.979237 1.941935 1.776750 2.093615 2.331276 2.358151 1.973171 2.056849 1.923422 1.978886 2.020396 1.933061 1.985930 0.975936 1.966567 2.012771 1.944380 1.773994 1.985884 1.921344 1.776636 2.345173 1.976346 1.774672 1.969772 2.056610 2.341241 1.979728 1.942020 1.776779 2.093728 2.331350 2.358319 1.973635 2.057427 1.923507 1.979362 2.020869 1.935990 1.986441 0.976057 1.967002 23 23 23 23 23 23 27 23 21 23 25 27 23 23 21 24 27 27 23 25 23 23 25 23 23 17 23 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O Nb O O O O Nb O O O O O Nb Nb O O Nb O H -0.9679 -0.8476 2.1832 -0.8481 -1.0098 -0.9662 -0.8546 2.1775 -0.8535 -1.2021 -1.0091 -0.9641 -1.0115 2.2575 2.1832 -0.9660 -0.7387 2.1759 -1.0098 0.2718 1.9515 1.9632 1.9124 1.9628 1.9446 1.9515 1.9619 1.9202 1.9617 1.9303 1.9455 1.9513 1.9444 1.9426 1.9153 1.9512 1.8674 1.9170 1.9448 0.6247 4.9894 4.8570 6.0920 4.8580 5.0393 4.9877 4.8657 6.0922 4.8648 5.2418 5.0377 4.9859 5.0412 6.1085 6.0899 4.9879 4.8490 6.0948 5.0390 0.1035 0.0270 0.0274 2.8123 0.0273 0.0258 0.0270 0.0271 2.8102 0.0270 0.0300 0.0260 0.0269 0.0258 2.6914 2.8116 0.0270 0.0223 2.8123 0.0260 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 10 11 12 13 14 15 16 17 18 19 20 O O Nb O O O O Nb O O O O O Nb Nb O O Nb O H -1.250057 -1.140989 2.936522 -1.142104 -1.280587 -1.249938 -1.149330 2.938681 -1.148300 -1.478285 -1.278745 -1.249696 -1.282521 3.043637 2.938057 -1.249927 -0.742044 2.937096 -1.280374 0.128902 -0.980673 -0.910132 2.255754 -0.912150 -1.050028 -0.993152 -0.922172 2.266077 -0.921119 -1.005397 -1.044655 -0.995495 -1.051876 2.147178 2.258205 -0.984904 -0.845378 2.265865 -1.048644 0.472695 -1.061878 -0.872786 2.334809 -0.876250 -1.114326 -1.119208 -0.869787 2.354871 -0.870097 -1.097402 -1.122386 -1.112276 -1.116539 2.398997 2.335663 -1.071061 -0.838892 2.345814 -1.113562 0.486293 -45.00948139 -60.84152823 -83.43516409 112.64533536 234.22593646 -290.37961682 -428.58132936 109.75759081 -570.89590645 -343.98352727 -112.9051 163.8094 -87.2324 -133.3168 -7.0136 -176.6584 Apr30-2021 20:50:00 Nodes: 1 Procs: 1 Apr30-2021 20:50:00 Nodes: 1 Procs: 1 0 Apr30-2021 20:50:01 Nodes: 1 Procs: 1 Apr30-2021 20:50:02 Nodes: 1 Procs: 1 Niobium (TZP, 3d frozen) 0 Apr30-2021 20:50:04 Nodes: 1 Procs: 1 Apr30-2021 20:50:04 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr30-2021 20:50:05 Nodes: 2 Procs: 24 *** (NO TITLE) *** -2 -6.03493652 -6.34895844 -6.43229556 -6.46503856 -6.47719098 -6.48313571 -6.48535878 -6.48876338 -6.48919074 -6.49108888 -6.49143599 -6.49174004 -6.49192444 -6.49201547 -6.49206180 -6.49207788 GEOMETRY CONVERGED