ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr16-2024 20:20:09 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.34 0.02 0.41 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 Apr16-2024 20:20:09 Nodes: 1 Procs: 1 Apr16-2024 20:20:09 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr16-2024 20:20:10 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.33 0.04 1.41 1 2 3 4 5 6 1 2 3 4 1 2 3 1 2 3 2.000 2.000 0.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 3.000 0.000 0.000 14.000 0.000 0.000 -72.755 -5.438 1.149 14.442 84.369 82466.595 -39.462 -0.588 19.371 119.253 -3.592 3.193 26.757 -25.167 53.137 407.274 S S S S S S P P P P D D D F F F S P F S D P S D S P D F S P F S 1 1 1 2 1 2 3 2 4 3 3 2 5 4 3 6 2.00 6.00 14.00 2.00 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -72.7547 -39.4619 -25.1674 -5.4383 -3.5916 -0.5880 1.1490 3.1925 14.4417 19.3711 26.7574 53.1371 84.3692 119.2525 407.2741 82466.5953 1 Ta -0.0000 4.0000 6.0000 3.0000 14.0000 Apr16-2024 20:20:09 Nodes: 1 Procs: 1 Apr16-2024 20:20:09 Nodes: 1 Procs: 1 0 Apr16-2024 20:20:10 Nodes: 1 Procs: 1 Apr16-2024 20:20:11 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr16-2024 20:20:12 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.33 0.04 1.42 1 2 3 4 5 6 1 2 3 4 1 2 3 1 2 3 2.000 2.000 0.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 4.000 0.000 0.000 14.000 0.000 0.000 -78.652 -5.688 1.231 15.256 90.545 82874.614 -43.195 -0.500 20.662 126.921 -4.498 4.055 33.318 -33.668 62.370 473.510 S S S S S S P P P P D D D F F F S P F S D P S D S P D F S P F S 1 1 1 2 1 2 3 2 4 3 3 2 5 4 3 6 2.00 6.00 14.00 2.00 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -78.6522 -43.1946 -33.6680 -5.6882 -4.4976 -0.5002 1.2309 4.0549 15.2562 20.6620 33.3183 62.3697 90.5446 126.9207 473.5096 82874.6143 1 W -0.0000 4.0000 6.0000 4.0000 14.0000 Apr16-2024 20:20:09 Nodes: 1 Procs: 1 Apr16-2024 20:20:09 Nodes: 1 Procs: 1 0 Apr16-2024 20:20:10 Nodes: 1 Procs: 1 Apr16-2024 20:20:11 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Apr16-2024 20:20:12 Nodes: 1 Procs: 1 Apr16-2024 20:20:13 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr16-2024 20:20:15 Hydrogen (TZP) kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 kimik2195 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.46 0.02 0.51 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 Apr16-2024 20:20:09 Nodes: 1 Procs: 1 Apr16-2024 20:20:09 Nodes: 1 Procs: 1 0 Apr16-2024 20:20:10 Nodes: 1 Procs: 1 Apr16-2024 20:20:11 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Apr16-2024 20:20:12 Nodes: 1 Procs: 1 Apr16-2024 20:20:13 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr16-2024 20:20:15 Nodes: 1 Procs: 1 Apr16-2024 20:20:15 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr16-2024 20:20:16 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 1427.458999999999 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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 Apr16-2024 20:20:15 1 1 Oxygen TZP 1s t21.Ta ADF 2019 Apr16-2024 20:20:11 1 1 Tantalum TZP 4d t21.W ADF 2019 Apr16-2024 20:20:13 1 1 Tungsten TZP 4d t21.H ADF 2019 Apr16-2024 20:20:09 1 1 Hydrogen TZP 1 1 -9.57642385 0.18844413 0.00100000 F 0.06320024 0.00066667 F 0.18844413 0.06320024 0.16167269 0.01000000 F 0.06271554 0.00666667 F Cartesian 1427.458999999999 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-0.1892292E-01 Ec_ueg -0.3204520E-02 Delta_ex -0.2283073E-01 Delta_ec 0.7920351E-02 Delta_et -0.8908772E-01 Pxc 0.5905071E+01 Qxc -0.2882541E+01 3,-1 33 3 +1 -0.865702 2.810746 0.065703 Rho 0.3655595E-01 |GRAD(Rho)| 0.5196571E-16 GRAD(Rho)x -0.4061735E-17 GRAD(Rho)y 0.4745947E-16 GRAD(Rho)z -0.2077346E-16 Laplacian 0.1412302E+00 (-1/4)Del**2(Rho)) -0.3530756E-01 Diamond 0.1850478E-01 Metallicity 0.1964637E+01 Ellipticity -0.1629864E+01 Gb(Abramov) 0.3509946E-01 Vb(Abramov) -0.3489136E-01 Hb(Abramov) 0.2080962E-03 Ex_ueg -0.8960437E-02 Ec_ueg -0.1686471E-02 Delta_ex -0.8903740E-02 Delta_ec 0.9149572E-03 Delta_et -0.8684874E-02 Pxc 0.5313129E+01 Qxc -0.9731318E+01 3,+1 34 3 -1 -0.724592 3.678721 -0.119051 Rho 0.1153604E+00 |GRAD(Rho)| 0.4929994E-15 GRAD(Rho)x 0.3313864E-15 GRAD(Rho)y -0.4394449E-16 GRAD(Rho)z 0.3623539E-15 Laplacian 0.4522131E+00 (-1/4)Del**2(Rho)) -0.1130533E+00 Diamond 0.6879605E+00 Metallicity 0.4165796E+01 Ellipticity 0.4782654E-01 Gb(Abramov) 0.1538617E+00 Vb(Abramov) -0.1946701E+00 Hb(Abramov) -0.4080839E-01 Ex_ueg -0.4147574E-01 Ec_ueg -0.6264578E-02 Delta_ex -0.4585581E-01 Delta_ec 0.1271177E-01 Delta_et -0.1630123E+00 Pxc 0.6620676E+01 Qxc -0.3607350E+01 3,-1 35 3 +1 1.189024 2.868865 0.203092 Rho 0.3395836E-01 |GRAD(Rho)| 0.6943140E-16 GRAD(Rho)x -0.1252036E-16 GRAD(Rho)y -0.9639791E-17 GRAD(Rho)z -0.6760943E-16 Laplacian 0.1125710E+00 (-1/4)Del**2(Rho)) -0.2814276E-01 Diamond 0.1236245E-01 Metallicity 0.2179872E+01 Ellipticity -0.1691376E+01 Gb(Abramov) 0.2898644E-01 Vb(Abramov) -0.2983013E-01 Hb(Abramov) -0.8436829E-03 Ex_ueg -0.8121708E-02 Ec_ueg -0.1549534E-02 Delta_ex -0.6875453E-02 Delta_ec 0.6094255E-03 Delta_et -0.5753557E-02 Pxc 0.5241388E+01 Qxc -0.1128186E+02 3,+1 36 3 -1 0.328798 -4.229280 0.036494 Rho 0.2053885E+00 |GRAD(Rho)| 0.5206641E-16 GRAD(Rho)x 0.3520947E-16 GRAD(Rho)y 0.1040834E-16 GRAD(Rho)z 0.3691708E-16 Laplacian 0.7489822E+00 (-1/4)Del**2(Rho)) -0.1872456E+00 Diamond 0.2203854E+01 Metallicity 0.6578120E+01 Ellipticity 0.4465812E-02 Gb(Abramov) 0.3301177E+00 Vb(Abramov) -0.4729898E+00 Hb(Abramov) -0.1428721E+00 Ex_ueg -0.8949934E-01 Ec_ueg -0.1207942E-01 Delta_ex -0.8696592E-01 Delta_ec 0.1738732E-01 Delta_et -0.2391424E+00 Pxc 0.7409239E+01 Qxc -0.5001687E+01 3,-1 37 3 +1 1.429711 -3.260117 -0.400243 Rho 0.1355796E-01 |GRAD(Rho)| 0.2516421E-16 GRAD(Rho)x -0.6047046E-17 GRAD(Rho)y 0.1150225E-17 GRAD(Rho)z 0.2439975E-16 Laplacian 0.5296089E-01 (-1/4)Del**2(Rho)) -0.1324022E-01 Diamond 0.2273194E-02 Metallicity 0.1003032E+01 Ellipticity -0.1466064E+01 Gb(Abramov) 0.1104021E-01 Vb(Abramov) -0.8840198E-02 Hb(Abramov) 0.2200013E-02 Ex_ueg -0.2387687E-02 Ec_ueg -0.5319590E-03 Delta_ex -0.2630883E-02 Delta_ec 0.5839281E-03 Delta_et -0.4584348E-02 Pxc 0.4488479E+01 Qxc -0.4505492E+01 3,+1 38 3 +1 2.546540 0.256709 0.006346 Rho 0.4069502E-01 |GRAD(Rho)| 0.1359223E-14 GRAD(Rho)x -0.4808269E-16 GRAD(Rho)y 0.1358319E-14 GRAD(Rho)z -0.1203085E-16 Laplacian 0.1386077E+00 (-1/4)Del**2(Rho)) -0.3465192E-01 Diamond 0.2294027E-01 Metallicity 0.2393654E+01 Ellipticity -0.2251525E+01 Gb(Abramov) 0.3692540E-01 Vb(Abramov) -0.3919887E-01 Hb(Abramov) -0.2273475E-02 Ex_ueg -0.1033808E-01 Ec_ueg -0.1907384E-02 Delta_ex -0.9125920E-02 Delta_ec 0.1081197E-02 Delta_et -0.1040881E-01 Pxc 0.5420032E+01 Qxc -0.8440574E+01 3,+1 39 3 -1 2.556629 0.850597 -0.653000 Rho 0.1068685E+00 |GRAD(Rho)| 0.1118019E-13 GRAD(Rho)x 0.5704783E-14 GRAD(Rho)y -0.9531967E-14 GRAD(Rho)z 0.1262398E-14 Laplacian 0.4293858E+00 (-1/4)Del**2(Rho)) -0.1073464E+00 Diamond 0.5854008E+00 Metallicity 0.3862320E+01 Ellipticity 0.4013224E-01 Gb(Abramov) 0.1406654E+00 Vb(Abramov) -0.1739843E+00 Hb(Abramov) -0.3331891E-01 Ex_ueg -0.3745570E-01 Ec_ueg -0.5742966E-02 Delta_ex -0.4260700E-01 Delta_ec 0.1198852E-01 Delta_et -0.1511180E+00 Pxc 0.6522013E+01 Qxc -0.3553982E+01 3,-1 40 3 -1 3.372361 2.076703 -0.033959 Rho 0.1916653E+00 |GRAD(Rho)| 0.4652953E-16 GRAD(Rho)x -0.3838076E-16 GRAD(Rho)y -0.2350008E-16 GRAD(Rho)z -0.1181780E-16 Laplacian 0.7098997E+00 (-1/4)Del**2(Rho)) -0.1774749E+00 Diamond 0.1931558E+01 Metallicity 0.6184750E+01 Ellipticity 0.4791830E-02 Gb(Abramov) 0.3012563E+00 Vb(Abramov) -0.4250377E+00 Hb(Abramov) -0.1237814E+00 Ex_ueg -0.8161623E-01 Ec_ueg -0.1116221E-01 Delta_ex -0.8105325E-01 Delta_ec 0.1691329E-01 Delta_et -0.2316898E+00 Pxc 0.7311837E+01 Qxc -0.4792282E+01 3,-1 41 3 -1 -1.434359 1.710134 -0.029938 Rho 0.1813275E+00 |GRAD(Rho)| 0.6886149E-14 GRAD(Rho)x -0.5126758E-14 GRAD(Rho)y 0.8570483E-15 GRAD(Rho)z -0.4516732E-14 Laplacian 0.6505384E+00 (-1/4)Del**2(Rho)) -0.1626346E+00 Diamond 0.1659989E+01 Metallicity 0.6153370E+01 Ellipticity 0.4801173E-01 Gb(Abramov) 0.2752149E+00 Vb(Abramov) -0.3877952E+00 Hb(Abramov) -0.1125803E+00 Ex_ueg -0.7580014E-01 Ec_ueg -0.1047826E-01 Delta_ex -0.7327276E-01 Delta_ec 0.1578479E-01 Delta_et -0.2152242E+00 Pxc 0.7234039E+01 Qxc -0.4641986E+01 3,-1 42 3 -1 1.857515 2.215924 -0.587655 Rho 0.1718668E+00 |GRAD(Rho)| 0.1578825E-12 GRAD(Rho)x 0.1002206E-12 GRAD(Rho)y -0.7883570E-13 GRAD(Rho)z 0.9310014E-13 Laplacian 0.6530537E+00 (-1/4)Del**2(Rho)) -0.1632634E+00 Diamond 0.1567240E+01 Metallicity 0.5605970E+01 Ellipticity 0.3990877E-01 Gb(Abramov) 0.2613839E+00 Vb(Abramov) -0.3595044E+00 Hb(Abramov) -0.9812050E-01 Ex_ueg -0.7057338E-01 Ec_ueg -0.9857700E-02 Delta_ex -0.7261285E-01 Delta_ec 0.1613869E-01 Delta_et -0.2189489E+00 Pxc 0.7159214E+01 Qxc -0.4499303E+01 3,-1 43 3 -1 2.026864 2.246260 0.798687 Rho 0.1309216E+00 |GRAD(Rho)| 0.4998470E-15 GRAD(Rho)x 0.5515879E-16 GRAD(Rho)y -0.2901732E-15 GRAD(Rho)z -0.4032419E-15 Laplacian 0.5167047E+00 (-1/4)Del**2(Rho)) -0.1291762E+00 Diamond 0.9048922E+00 Metallicity 0.4501837E+01 Ellipticity 0.4264286E-01 Gb(Abramov) 0.1830391E+00 Vb(Abramov) -0.2369021E+00 Hb(Abramov) -0.5386295E-01 Ex_ueg -0.4909835E-01 Ec_ueg -0.7233653E-02 Delta_ex -0.5386767E-01 Delta_ec 0.1388578E-01 Delta_et -0.1817329E+00 Pxc 0.6787491E+01 Qxc -0.3879340E+01 3,-1 44 3 -1 -3.057308 2.120678 -0.388303 Rho 0.2040950E+00 |GRAD(Rho)| 0.2736494E-15 GRAD(Rho)x -0.2677437E-15 GRAD(Rho)y 0.5654114E-16 GRAD(Rho)z 0.6234162E-18 Laplacian 0.7489825E+00 (-1/4)Del**2(Rho)) -0.1872456E+00 Diamond 0.2184669E+01 Metallicity 0.6509217E+01 Ellipticity 0.6021943E-02 Gb(Abramov) 0.3279675E+00 Vb(Abramov) -0.4686893E+00 Hb(Abramov) -0.1407219E+00 Ex_ueg -0.8874860E-01 Ec_ueg -0.1199252E-01 Delta_ex -0.8680875E-01 Delta_ec 0.1738806E-01 Delta_et -0.2389331E+00 Pxc 0.7400329E+01 Qxc -0.4992436E+01 3,-1 45 3 -1 -2.239758 -3.041492 0.107134 Rho 0.8742847E-01 |GRAD(Rho)| 0.6027510E-13 GRAD(Rho)x 0.8743576E-14 GRAD(Rho)y 0.5669722E-13 GRAD(Rho)z -0.1849492E-13 Laplacian 0.3581666E+00 (-1/4)Del**2(Rho)) -0.8954166E-01 Diamond 0.3874784E+00 Metallicity 0.3313468E+01 Ellipticity 0.3747565E-01 Gb(Abramov) 0.1091433E+00 Vb(Abramov) -0.1287450E+00 Hb(Abramov) -0.1960169E-01 Ex_ueg -0.2865864E-01 Ec_ueg -0.4570030E-02 Delta_ex -0.3401780E-01 Delta_ec 0.1060124E-01 Delta_et -0.1283933E+00 Pxc 0.6270995E+01 Qxc -0.3208852E+01 3,-1 46 3 -1 -0.388798 3.941111 1.405421 Rho 0.1821902E+00 |GRAD(Rho)| 0.3699815E-15 GRAD(Rho)x 0.1727676E-15 GRAD(Rho)y -0.1010612E-15 GRAD(Rho)z -0.3111660E-15 Laplacian 0.7068050E+00 (-1/4)Del**2(Rho)) -0.1767013E+00 Diamond 0.1810480E+01 Metallicity 0.5708500E+01 Ellipticity 0.1306553E-01 Gb(Abramov) 0.2859174E+00 Vb(Abramov) -0.3951335E+00 Hb(Abramov) -0.1092161E+00 Ex_ueg -0.7628137E-01 Ec_ueg -0.1053510E-01 Delta_ex -0.7967939E-01 Delta_ec 0.1708200E-01 Delta_et -0.2328861E+00 Pxc 0.7240686E+01 Qxc -0.4664525E+01 3,-1 47 3 -1 2.430609 -2.024159 -0.873181 Rho 0.1037241E+00 |GRAD(Rho)| 0.8658733E-15 GRAD(Rho)x 0.3640548E-15 GRAD(Rho)y 0.4928986E-15 GRAD(Rho)z 0.6117611E-15 Laplacian 0.4064369E+00 (-1/4)Del**2(Rho)) -0.1016092E+00 Diamond 0.5501869E+00 Metallicity 0.3882276E+01 Ellipticity 0.1359816E+00 Gb(Abramov) 0.1334853E+00 Vb(Abramov) -0.1653614E+00 Hb(Abramov) -0.3187609E-01 Ex_ueg -0.3599356E-01 Ec_ueg -0.5551193E-02 Delta_ex -0.4030468E-01 Delta_ec 0.1187901E-01 Delta_et -0.1494523E+00 Pxc 0.6483931E+01 Qxc -0.3392934E+01 3,-1 48 3 -1 2.674823 -0.614559 -0.678513 Rho 0.1357800E+00 |GRAD(Rho)| 0.1957450E-14 GRAD(Rho)x -0.1772581E-14 GRAD(Rho)y 0.6662422E-15 GRAD(Rho)z -0.4956701E-15 Laplacian 0.5253675E+00 (-1/4)Del**2(Rho)) -0.1313419E+00 Diamond 0.9578070E+00 Metallicity 0.4704819E+01 Ellipticity 0.6897826E-01 Gb(Abramov) 0.1905512E+00 Vb(Abramov) -0.2497605E+00 Hb(Abramov) -0.5920933E-01 Ex_ueg -0.5154257E-01 Ec_ueg -0.7539540E-02 Delta_ex -0.5521412E-01 Delta_ec 0.1392712E-01 Delta_et -0.1832284E+00 Pxc 0.6836302E+01 Qxc -0.3964505E+01 3,-1 49 3 -1 2.581126 -0.641441 0.663234 Rho 0.1383885E+00 |GRAD(Rho)| 0.2198195E-14 GRAD(Rho)x -0.1858553E-14 GRAD(Rho)y -0.9712012E-15 GRAD(Rho)z 0.6592491E-15 Laplacian 0.5404756E+00 (-1/4)Del**2(Rho)) -0.1351189E+00 Diamond 0.1008282E+01 Metallicity 0.4720670E+01 Ellipticity 0.5260473E-01 Gb(Abramov) 0.1963879E+00 Vb(Abramov) -0.2576569E+00 Hb(Abramov) -0.6126898E-01 Ex_ueg -0.5286703E-01 Ec_ueg -0.7704404E-02 Delta_ex -0.5706554E-01 Delta_ec 0.1426520E-01 Delta_et -0.1882484E+00 Pxc 0.6861924E+01 Qxc -0.4000332E+01 3,-1 50 3 -1 -1.790852 2.800309 -0.708613 Rho 0.1306586E+00 |GRAD(Rho)| 0.3666017E-15 GRAD(Rho)x 0.1495860E-15 GRAD(Rho)y 0.3343137E-15 GRAD(Rho)z -0.1597462E-16 Laplacian 0.4964252E+00 (-1/4)Del**2(Rho)) -0.1241063E+00 Diamond 0.8490858E+00 Metallicity 0.4670062E+01 Ellipticity 0.4568150E-01 Gb(Abramov) 0.1793349E+00 Vb(Abramov) -0.2345635E+00 Hb(Abramov) -0.5522858E-01 Ex_ueg -0.4896687E-01 Ec_ueg -0.7217136E-02 Delta_ex -0.5151065E-01 Delta_ec 0.1295819E-01 Delta_et -0.1688232E+00 Pxc 0.6784807E+01 Qxc -0.3975142E+01 3,-1 51 3 -1 -0.039022 -4.093579 1.601810 Rho 0.2116901E+00 |GRAD(Rho)| 0.2122529E-15 GRAD(Rho)x 0.9317362E-18 GRAD(Rho)y 0.2051853E-16 GRAD(Rho)z 0.2112568E-15 Laplacian 0.7741704E+00 (-1/4)Del**2(Rho)) -0.1935426E+00 Diamond 0.2360615E+01 Metallicity 0.6692847E+01 Ellipticity 0.8881402E-02 Gb(Abramov) 0.3449202E+00 Vb(Abramov) -0.4962979E+00 Hb(Abramov) -0.1513776E+00 Ex_ueg -0.9317924E-01 Ec_ueg -0.1250413E-01 Delta_ex -0.9058024E-01 Delta_ec 0.1780316E-01 Delta_et -0.2453207E+00 Pxc 0.7451879E+01 Qxc -0.5087874E+01 3,-1 52 3 -1 0.868293 -3.164706 0.886792 Rho 0.1248175E+00 |GRAD(Rho)| 0.6795585E-16 GRAD(Rho)x 0.6506568E-16 GRAD(Rho)y 0.1746921E-16 GRAD(Rho)z 0.8904010E-17 Laplacian 0.4999138E+00 (-1/4)Del**2(Rho)) -0.1249784E+00 Diamond 0.8140821E+00 Metallicity 0.4297117E+01 Ellipticity 0.2588780E-01 Gb(Abramov) 0.1728268E+00 Vb(Abramov) -0.2206751E+00 Hb(Abramov) -0.4784835E-01 Ex_ueg -0.4607009E-01 Ec_ueg -0.6851544E-02 Delta_ex -0.5136509E-01 Delta_ec 0.1330030E-01 Delta_et -0.1721761E+00 Pxc 0.6724044E+01 Qxc -0.3861950E+01 3,-1 53 3 -1 0.741128 3.153252 -0.293444 Rho 0.5550583E-01 |GRAD(Rho)| 0.8905620E-16 GRAD(Rho)x -0.1668401E-16 GRAD(Rho)y 0.5165292E-16 GRAD(Rho)z 0.7060189E-16 Laplacian 0.2188059E+00 (-1/4)Del**2(Rho)) -0.5470147E-01 Diamond 0.1282096E+00 Metallicity 0.2543618E+01 Ellipticity 0.4379371E-01 Gb(Abramov) 0.5965759E-01 Vb(Abramov) -0.6461370E-01 Hb(Abramov) -0.4956114E-02 Ex_ueg -0.1563759E-01 Ec_ueg -0.2721402E-02 Delta_ex -0.1850602E-01 Delta_ec 0.6538835E-02 Delta_et -0.7085018E-01 Pxc 0.5746152E+01 Qxc -0.2830171E+01 3,-1 54 3 -1 0.911588 3.185562 1.050430 Rho 0.1112648E+00 |GRAD(Rho)| 0.3143473E-15 GRAD(Rho)x 0.2067980E-15 GRAD(Rho)y -0.1459133E-15 GRAD(Rho)z 0.1864353E-15 Laplacian 0.4403384E+00 (-1/4)Del**2(Rho)) -0.1100846E+00 Diamond 0.6316930E+00 Metallicity 0.4028003E+01 Ellipticity 0.2306991E-01 Gb(Abramov) 0.1472933E+00 Vb(Abramov) -0.1845019E+00 Hb(Abramov) -0.3720866E-01 Ex_ueg -0.3952413E-01 Ec_ueg -0.6012348E-02 Delta_ex -0.4413120E-01 Delta_ec 0.1222281E-01 Delta_et -0.1553136E+00 Pxc 0.6573826E+01 Qxc -0.3610562E+01 3,-1 55 3 -1 -2.625198 -0.993608 -0.267903 Rho 0.1325096E+00 |GRAD(Rho)| 0.2536198E-13 GRAD(Rho)x 0.2155954E-13 GRAD(Rho)y -0.1091290E-13 GRAD(Rho)z 0.7702264E-14 Laplacian 0.5812090E+00 (-1/4)Del**2(Rho)) -0.1453023E+00 Diamond 0.1037322E+01 Metallicity 0.4083442E+01 Ellipticity 0.1182613E-01 Gb(Abramov) 0.1957571E+00 Vb(Abramov) -0.2462119E+00 Hb(Abramov) -0.5045480E-01 Ex_ueg -0.4989398E-01 Ec_ueg -0.7333463E-02 Delta_ex -0.6082234E-01 Delta_ec 0.1567146E-01 Delta_et -0.2056940E+00 Pxc 0.6803605E+01 Qxc -0.3881089E+01 3,-1 56 3 -1 2.462827 0.823672 0.672820 Rho 0.1028141E+00 |GRAD(Rho)| 0.1158274E-13 GRAD(Rho)x 0.6759080E-14 GRAD(Rho)y -0.9074555E-14 GRAD(Rho)z -0.2475322E-14 Laplacian 0.4109302E+00 (-1/4)Del**2(Rho)) -0.1027325E+00 Diamond 0.5274457E+00 Metallicity 0.3783842E+01 Ellipticity 0.7646192E-01 Gb(Abramov) 0.1332756E+00 Vb(Abramov) -0.1638187E+00 Hb(Abramov) -0.3054310E-01 Ex_ueg -0.3557312E-01 Ec_ueg -0.5495834E-02 Delta_ex -0.4028932E-01 Delta_ec 0.1135814E-01 Delta_et -0.1418250E+00 Pxc 0.6472744E+01 Qxc -0.3547176E+01 3,-1 57 3 -1 2.163638 -2.115898 0.535282 Rho 0.1282857E+00 |GRAD(Rho)| 0.1031544E-13 GRAD(Rho)x -0.9408910E-14 GRAD(Rho)y -0.4023203E-14 GRAD(Rho)z 0.1301734E-14 Laplacian 0.5317589E+00 (-1/4)Del**2(Rho)) -0.1329397E+00 Diamond 0.9134353E+00 Metallicity 0.4228587E+01 Ellipticity 0.2978475E-01 Gb(Abramov) 0.1823177E+00 Vb(Abramov) -0.2316956E+00 Hb(Abramov) -0.4937795E-01 Ex_ueg -0.4778474E-01 Ec_ueg -0.7068339E-02 Delta_ex -0.5522472E-01 Delta_ec 0.1446129E-01 Delta_et -0.1888021E+00 Pxc 0.6760391E+01 Qxc -0.3818796E+01 3,-1 58 3 -1 3.660883 -1.662488 0.106417 Rho 0.1991066E+00 |GRAD(Rho)| 0.1522142E-14 GRAD(Rho)x 0.1516257E-14 GRAD(Rho)y 0.1311614E-15 GRAD(Rho)z 0.2604796E-16 Laplacian 0.7267099E+00 (-1/4)Del**2(Rho)) -0.1816775E+00 Diamond 0.2072062E+01 Metallicity 0.6437661E+01 Ellipticity 0.5589748E-02 Gb(Abramov) 0.3160480E+00 Vb(Abramov) -0.4504185E+00 Hb(Abramov) -0.1343705E+00 Ex_ueg -0.8586824E-01 Ec_ueg -0.1165825E-01 Delta_ex -0.8379492E-01 Delta_ec 0.1716262E-01 Delta_et -0.2359875E+00 Pxc 0.7365448E+01 Qxc -0.4882408E+01 3,-1 59 3 -1 -3.366273 -2.091952 0.534023 Rho 0.1871326E+00 |GRAD(Rho)| 0.1811798E-15 GRAD(Rho)x -0.1263638E-15 GRAD(Rho)y -0.3714748E-16 GRAD(Rho)z -0.1244122E-15 Laplacian 0.6995571E+00 (-1/4)Del**2(Rho)) -0.1748893E+00 Diamond 0.1846149E+01 Metallicity 0.6030763E+01 Ellipticity 0.5560834E-03 Gb(Abramov) 0.2923788E+00 Vb(Abramov) -0.4098684E+00 Hb(Abramov) -0.1174895E+00 Ex_ueg -0.7905285E-01 Ec_ueg -0.1086157E-01 Delta_ex -0.7936501E-01 Delta_ec 0.1673006E-01 Delta_et -0.2285219E+00 Pxc 0.7278215E+01 Qxc -0.4743856E+01 3,-1 60 3 -1 -1.594842 -1.940102 0.158475 Rho 0.1070836E+00 |GRAD(Rho)| 0.2286518E-15 GRAD(Rho)x 0.2262052E-15 GRAD(Rho)y 0.6398487E-17 GRAD(Rho)z 0.3273952E-16 Laplacian 0.4141286E+00 (-1/4)Del**2(Rho)) -0.1035322E+00 Diamond 0.5645418E+00 Metallicity 0.4018056E+01 Ellipticity 0.1051754E+00 Gb(Abramov) 0.1383544E+00 Vb(Abramov) -0.1731767E+00 Hb(Abramov) -0.3482229E-01 Ex_ueg -0.3755625E-01 Ec_ueg -0.5756112E-02 Delta_ex -0.4109012E-01 Delta_ec 0.1151755E-01 Delta_et -0.1451838E+00 Pxc 0.6524586E+01 Qxc -0.3567610E+01 3,-1 61 3 -1 -0.374458 -2.701531 0.564524 Rho 0.1483198E+00 |GRAD(Rho)| 0.2367116E-15 GRAD(Rho)x 0.7951945E-16 GRAD(Rho)y -0.2211772E-15 GRAD(Rho)z 0.2810117E-16 Laplacian 0.5118731E+00 (-1/4)Del**2(Rho)) -0.1279683E+00 Diamond 0.1032184E+01 Metallicity 0.5594776E+01 Ellipticity 0.8219942E-01 Gb(Abramov) 0.2046378E+00 Vb(Abramov) -0.2813074E+00 Hb(Abramov) -0.7666956E-01 Ex_ueg -0.5798521E-01 Ec_ueg -0.8336044E-02 Delta_ex -0.5490758E-01 Delta_ec 0.1318285E-01 Delta_et -0.1755742E+00 Pxc 0.6955963E+01 Qxc -0.4165076E+01 3,-1 62 3 -1 -2.951018 -2.301805 -1.020843 Rho 0.1874050E+00 |GRAD(Rho)| 0.6145555E-11 GRAD(Rho)x -0.1946296E-11 GRAD(Rho)y -0.1736393E-11 GRAD(Rho)z -0.5564594E-11 Laplacian 0.7017842E+00 (-1/4)Del**2(Rho)) -0.1754460E+00 Diamond 0.1855835E+01 Metallicity 0.6026220E+01 Ellipticity 0.7746962E-03 Gb(Abramov) 0.2931768E+00 Vb(Abramov) -0.4109075E+00 Hb(Abramov) -0.1177307E+00 Ex_ueg -0.7920635E-01 Ec_ueg -0.1087961E-01 Delta_ex -0.7965120E-01 Delta_ec 0.1678432E-01 Delta_et -0.2293189E+00 Pxc 0.7280257E+01 Qxc -0.4745572E+01 3,-1 63 3 -1 -2.101971 1.710562 -1.644817 Rho 0.2045479E+00 |GRAD(Rho)| 0.1068282E-10 GRAD(Rho)x 0.8401907E-12 GRAD(Rho)y -0.1270227E-11 GRAD(Rho)z -0.1057371E-10 Laplacian 0.7573816E+00 (-1/4)Del**2(Rho)) -0.1893454E+00 Diamond 0.2210193E+01 Metallicity 0.6460858E+01 Ellipticity 0.7954628E-02 Gb(Abramov) 0.3301192E+00 Vb(Abramov) -0.4708930E+00 Hb(Abramov) -0.1407738E+00 Ex_ueg -0.8901130E-01 Ec_ueg -0.1202294E-01 Delta_ex -0.8780001E-01 Delta_ec 0.1751502E-01 Delta_et -0.2405130E+00 Pxc 0.7403455E+01 Qxc -0.5012842E+01 3,-1 64 3 -1 1.328744 -3.805892 -1.064651 Rho 0.2999822E-01 |GRAD(Rho)| 0.1660224E-16 GRAD(Rho)x 0.5744878E-17 GRAD(Rho)y -0.1546256E-16 GRAD(Rho)z -0.1881495E-17 Laplacian 0.9357064E-01 (-1/4)Del**2(Rho)) -0.2339266E-01 Diamond 0.3255885E-01 Metallicity 0.2132878E+01 Ellipticity 0.6378411E-01 Gb(Abramov) 0.2391072E-01 Vb(Abramov) -0.2442878E-01 Hb(Abramov) -0.5180611E-03 Ex_ueg -0.6884076E-02 Ec_ueg -0.1343515E-02 Delta_ex -0.7544937E-02 Delta_ec 0.4146879E-02 Delta_et -0.3801828E-01 Pxc 0.5123928E+01 Qxc -0.1819426E+01 3,-1 65 3 -1 0.486536 4.567511 0.318368 Rho 0.1809639E+00 |GRAD(Rho)| 0.7762341E-15 GRAD(Rho)x -0.4462847E-15 GRAD(Rho)y -0.6350714E-15 GRAD(Rho)z 0.7318365E-17 Laplacian 0.7076167E+00 (-1/4)Del**2(Rho)) -0.1769042E+00 Diamond 0.1794317E+01 Metallicity 0.5638129E+01 Ellipticity 0.1754143E-01 Gb(Abramov) 0.2841709E+00 Vb(Abramov) -0.3914375E+00 Hb(Abramov) -0.1072667E+00 Ex_ueg -0.7559753E-01 Ec_ueg -0.1045431E-01 Delta_ex -0.7960738E-01 Delta_ec 0.1708228E-01 Delta_et -0.2325771E+00 Pxc 0.7231229E+01 Qxc -0.4660232E+01 3,-1 66 3 -1 1.825153 -3.176087 -1.437039 Rho 0.3274836E+00 |GRAD(Rho)| 0.4333056E-15 GRAD(Rho)x 0.1014707E-15 GRAD(Rho)y 0.1456456E-15 GRAD(Rho)z -0.3952781E-15 Laplacian -0.1594488E+01 (-1/4)Del**2(Rho)) 0.3986220E+00 Diamond 0.5738972E+01 Metallicity -0.6724209E+01 Ellipticity 0.5220384E-02 Gb(Abramov) 0.1809883E+00 Vb(Abramov) -0.7605986E+00 Hb(Abramov) -0.5796103E+00 Ex_ueg -0.1667137E+00 Ec_ueg -0.2069690E-01 Delta_ex 0.1601963E+00 Delta_ec 0.5569211E-01 Delta_et -0.1334385E+01 Pxc 0.8055006E+01 Qxc 0.2876462E+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 28 29 30 31 32 33 58 46 54 65 53 34 32 55 29 51 30 52 36 61 45 59 62 60 43 39 40 42 56 47 66 57 48 49 44 50 63 41 64 1 2 2 2 2 2 2 3 3 4 4 4 4 4 6 6 6 6 8 8 8 8 8 9 9 10 10 10 11 12 12 12 22 10 5 13 14 20 21 27 6 12 7 15 16 22 25 15 18 23 25 13 17 19 20 26 10 28 16 17 26 12 21 24 27 28 1.816114 1.848830 2.043354 1.851081 2.335262 2.030027 2.270424 1.953786 1.986397 1.792871 1.907392 1.995691 1.805462 1.945430 2.136634 1.840098 1.839556 2.065153 1.980893 2.060971 1.830349 1.875599 2.076619 2.077252 0.989095 1.978819 1.968033 1.960742 1.807412 1.987294 1.806440 1.859773 1.901330 1.816133 1.848836 2.043530 1.851088 2.335763 2.030126 2.270649 1.953944 1.986476 1.792885 1.907556 1.996012 1.805481 1.945490 2.136785 1.840105 1.839563 2.065316 1.980985 2.061150 1.830358 1.875627 2.076757 2.077845 0.989150 1.979237 1.968119 1.960825 1.807423 1.987404 1.806470 1.859794 1.905807 23 22 24 22 27 25 27 25 23 23 23 23 22 23 25 22 22 25 23 25 22 22 25 25 18 23 25 23 22 23 22 22 26 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 28 O Ta O W O Ta O Ta O Ta O W O O O O O O O O O O O O O O O H -1.0142 1.8634 -1.0114 2.1976 -1.0588 1.9137 -0.9420 2.0104 -0.9461 2.1018 -0.9815 2.2014 -1.0902 -1.0678 -1.0240 -1.0608 -1.0830 -1.0565 -1.0382 -1.0391 -1.0713 -0.9598 -1.0570 -0.9844 -1.0031 -1.0827 -0.9831 0.2666 1.9311 2.1953 1.9153 2.1527 1.9224 2.1559 1.9409 2.1745 1.8634 2.1534 1.9349 2.1458 1.9229 1.9217 1.9282 1.9223 1.9240 1.9262 1.9270 1.9294 1.9222 1.9444 1.9263 1.9358 1.9394 1.9248 1.9405 0.5845 5.0591 6.1423 5.0730 6.1800 5.1162 6.1785 4.9732 6.1171 5.0561 6.1190 5.0204 6.1810 5.1415 5.1260 5.0670 5.1131 5.1325 5.1085 5.0888 5.0840 5.1222 4.9862 5.1090 5.0225 5.0309 5.1314 5.0115 0.1488 0.0239 2.7651 0.0232 3.4414 0.0202 2.7198 0.0278 2.6647 0.0266 2.5926 0.0262 3.4429 0.0259 0.0200 0.0288 0.0253 0.0266 0.0218 0.0224 0.0257 0.0269 0.0293 0.0218 0.0261 0.0328 0.0264 0.0310 0.0000 0.0000 14.0339 0.0000 14.0283 0.0000 14.0321 0.0000 14.0333 0.0000 14.0332 0.0000 14.0288 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 21 22 23 24 25 26 27 28 O Ta O W O Ta O Ta O Ta O W O O O O O O O O O O O O O O O H -1.114817 2.272224 -1.085473 2.393481 -1.191881 2.233317 -1.022172 2.242335 -0.775151 2.285815 -1.062658 2.406978 -1.133980 -1.198031 -1.087941 -1.075505 -1.121515 -1.162392 -1.155272 -1.119247 -1.118398 -0.957022 -1.159438 -1.058364 -1.054921 -1.120658 -1.046026 -0.013291 -1.050605 1.874750 -0.789960 1.894029 -1.154565 1.796260 -0.949723 1.852376 -0.974021 1.869097 -1.008881 1.928957 -0.993747 -1.157403 -0.951694 -0.889453 -0.944353 -1.115040 -1.098241 -0.974003 -0.962780 -0.886262 -1.101618 -0.976760 -0.754166 -0.972491 -0.805930 0.296229 -1.045845 1.967205 -0.931502 2.009179 -1.152214 1.960705 -0.942718 1.901039 -1.071516 1.928867 -0.996157 2.014961 -1.021032 -1.169109 -0.978564 -0.941249 -0.990434 -1.121379 -1.095095 -0.977572 -0.998050 -0.943734 -1.120144 -0.968899 -0.895708 -0.997397 -0.864847 0.441208 1.37276784 -13.16699765 -1.75871030 13.35467635 -39.07636277 -32.13400915 -11.10692820 -176.26965357 -7.68443248 215.34601635 -170.3232 228.4091 38.3102 -249.5108 -110.4395 -263.5541 Apr16-2024 20:20:09 Nodes: 1 Procs: 1 Apr16-2024 20:20:09 Nodes: 1 Procs: 1 0 Apr16-2024 20:20:10 Nodes: 1 Procs: 1 Apr16-2024 20:20:11 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Apr16-2024 20:20:12 Nodes: 1 Procs: 1 Apr16-2024 20:20:13 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr16-2024 20:20:15 Nodes: 1 Procs: 1 Apr16-2024 20:20:15 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr16-2024 20:20:16 Nodes: 1 Procs: 24 *** (NO TITLE) *** -9 -9.57642385 -9.66079306 -9.67216848 -9.67986044 -9.68390530 -9.68565468 -9.68660953 -9.68803462 -9.68918670 -9.68978320 -9.69013454 -9.69017509 -9.69029557 -9.69030606 -9.69015394 -9.69010889 -9.69032726 -9.68991540 -9.69001619 -9.68999624 -9.68997796 -9.68984176 -9.68954326 -9.68837992 -9.68888869 -9.68848117 -9.68813078 -9.68787290 -9.68852966 -9.68792119 -9.68777840 -9.68736490 -9.68708976 -9.68659910 -9.68649605 -9.68635164 -9.68628662 -9.68592402 -9.68560973 -9.68528922 -9.68484015 -9.68447175 -9.68416237 -9.68385774 -9.68338987 -9.68299188 -9.68266347 -9.68217933 -9.68165838 -9.68146822 -9.68126947 -9.68127763 -9.68100402 -9.68156496 -9.68187665 -9.68227096 -9.68288870 -9.68310716 -9.68316043 -9.68306589 -9.68311711 -9.68357792 -9.68365246 -9.68391064 -9.68406660 -9.68410505 -9.68418424 -9.68452312 -9.68502423 -9.68518858 -9.68525513 -9.68528026 -9.68539732 -9.68541172 -9.68542001 -9.68541078 -9.68542083 -9.68543513 GEOMETRY CONVERGED