ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr16-2024 17:35:47 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.33 0.04 0.40 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 17:35:47 Nodes: 1 Procs: 1 Apr16-2024 17:35:48 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr16-2024 17:35:48 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.34 0.03 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 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 17:35:47 Nodes: 1 Procs: 1 Apr16-2024 17:35:48 Nodes: 1 Procs: 1 0 Apr16-2024 17:35:48 Nodes: 1 Procs: 1 Apr16-2024 17:35:49 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr16-2024 17:35:51 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.30 0.07 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 17:35:47 Nodes: 1 Procs: 1 Apr16-2024 17:35:48 Nodes: 1 Procs: 1 0 Apr16-2024 17:35:48 Nodes: 1 Procs: 1 Apr16-2024 17:35:49 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Apr16-2024 17:35:51 Nodes: 1 Procs: 1 Apr16-2024 17:35:52 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr16-2024 17:35:53 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) 0.45 0.03 0.52 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 17:35:47 Nodes: 1 Procs: 1 Apr16-2024 17:35:48 Nodes: 1 Procs: 1 0 Apr16-2024 17:35:48 Nodes: 1 Procs: 1 Apr16-2024 17:35:49 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Apr16-2024 17:35:51 Nodes: 1 Procs: 1 Apr16-2024 17:35:52 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr16-2024 17:35:53 Nodes: 1 Procs: 1 Apr16-2024 17:35:53 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr16-2024 17:35:54 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 1430.351099999999 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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 17:35:53 1 1 Oxygen TZP 1s t21.Ta ADF 2019 Apr16-2024 17:35:49 1 1 Tantalum TZP 4d t21.W ADF 2019 Apr16-2024 17:35:52 1 1 Tungsten TZP 4d t21.H ADF 2019 Apr16-2024 17:35:48 1 1 Hydrogen TZP 1 1 -9.55158054 0.13036691 0.00100000 F 0.04863551 0.00066667 F 0.13036691 0.04863551 0.14330899 0.01000000 F 0.05400018 0.00666667 F Cartesian 1430.351099999999 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3 3 -9.60751718 0.03625714 0.00100000 F 0.01051118 0.00066667 F 0.03625714 0.01051118 0.06235398 0.01000000 F 0.02205280 0.00666667 F Cartesian 1430.351099999999 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Hb(Abramov) -0.4754946E-01 Ex_ueg -0.4337990E-01 Ec_ueg -0.6508968E-02 Delta_ex -0.4323962E-01 Delta_ec 0.1139335E-01 Delta_et -0.1462624E+00 Pxc 0.6664636E+01 Qxc -0.3795162E+01 3,-1 32 3 -1 -3.426704 -2.087690 -0.511302 Rho 0.1309185E+00 |GRAD(Rho)| 0.3946769E-15 GRAD(Rho)x 0.1290336E-15 GRAD(Rho)y 0.2764038E-16 GRAD(Rho)z 0.3719627E-15 Laplacian 0.4783011E+00 (-1/4)Del**2(Rho)) -0.1195753E+00 Diamond 0.8438054E+00 Metallicity 0.4863103E+01 Ellipticity 0.1283575E+00 Gb(Abramov) 0.1766347E+00 Vb(Abramov) -0.2336940E+00 Hb(Abramov) -0.5705938E-01 Ex_ueg -0.4909679E-01 Ec_ueg -0.7233456E-02 Delta_ex -0.4993767E-01 Delta_ec 0.1298585E-01 Delta_et -0.1701969E+00 Pxc 0.6787459E+01 Qxc -0.3845545E+01 3,-1 33 3 -1 -2.934719 -0.975507 0.307459 Rho 0.2038709E+00 |GRAD(Rho)| 0.6979888E-15 GRAD(Rho)x -0.1898777E-15 GRAD(Rho)y -0.6716632E-15 GRAD(Rho)z 0.1805874E-17 Laplacian 0.8386425E+00 (-1/4)Del**2(Rho)) -0.2096606E+00 Diamond 0.2397669E+01 Metallicity 0.5802675E+01 Ellipticity 0.2774902E-01 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Metallicity 0.4202844E+01 Ellipticity 0.8480645E-01 Gb(Abramov) 0.1538892E+00 Vb(Abramov) -0.1952155E+00 Hb(Abramov) -0.4132637E-01 Ex_ueg -0.4162552E-01 Ec_ueg -0.6283861E-02 Delta_ex -0.4529873E-01 Delta_ec 0.1195763E-01 Delta_et -0.1523872E+00 Pxc 0.6624194E+01 Qxc -0.3788271E+01 3,-1 36 3 -1 -1.213349 3.679535 -0.287016 Rho 0.1116679E+00 |GRAD(Rho)| 0.9107225E-16 GRAD(Rho)x 0.8547579E-16 GRAD(Rho)y 0.3337310E-17 GRAD(Rho)z 0.3125552E-16 Laplacian 0.4443092E+00 (-1/4)Del**2(Rho)) -0.1110773E+00 Diamond 0.6402407E+00 Metallicity 0.4016136E+01 Ellipticity 0.4192503E-01 Gb(Abramov) 0.1484018E+00 Vb(Abramov) -0.1857263E+00 Hb(Abramov) -0.3732448E-01 Ex_ueg -0.3971514E-01 Ec_ueg -0.6037116E-02 Delta_ex -0.4456807E-01 Delta_ec 0.1232480E-01 Delta_et -0.1567187E+00 Pxc 0.6578496E+01 Qxc -0.3616130E+01 3,-1 37 3 -1 0.786604 3.015431 0.145951 Rho 0.8965156E-01 |GRAD(Rho)| 0.8973676E-14 GRAD(Rho)x 0.7758327E-14 GRAD(Rho)y -0.4068062E-14 GRAD(Rho)z 0.1945787E-14 Laplacian 0.4031186E+00 (-1/4)Del**2(Rho)) -0.1007796E+00 Diamond 0.4642894E+00 Metallicity 0.3069800E+01 Ellipticity 0.1743384E-01 Gb(Abramov) 0.1187487E+00 Vb(Abramov) -0.1367177E+00 Hb(Abramov) -0.1796901E-01 Ex_ueg -0.2963436E-01 Ec_ueg -0.4702567E-02 Delta_ex -0.3879783E-01 Delta_ec 0.1238958E-01 Delta_et -0.1513815E+00 Pxc 0.6301741E+01 Qxc -0.3131487E+01 3,-1 38 3 -1 2.147010 -2.083605 0.545491 Rho 0.1068076E+00 |GRAD(Rho)| 0.5289406E-15 GRAD(Rho)x -0.4277720E-15 GRAD(Rho)y -0.2889263E-15 GRAD(Rho)z 0.1153727E-15 Laplacian 0.4699404E+00 (-1/4)Del**2(Rho)) -0.1174851E+00 Diamond 0.6599703E+00 Metallicity 0.3525662E+01 Ellipticity 0.3169338E-01 Gb(Abramov) 0.1473589E+00 Vb(Abramov) -0.1772326E+00 Hb(Abramov) -0.2987376E-01 Ex_ueg -0.3742726E-01 Ec_ueg -0.5739246E-02 Delta_ex -0.4693386E-01 Delta_ec 0.1367405E-01 Delta_et -0.1730864E+00 Pxc 0.6521284E+01 Qxc -0.3432330E+01 3,-1 39 3 -1 3.573649 0.774154 -0.328733 Rho 0.1308580E+00 |GRAD(Rho)| 0.1945137E-15 GRAD(Rho)x -0.2258529E-16 GRAD(Rho)y 0.1792051E-15 GRAD(Rho)z 0.7218754E-16 Laplacian 0.4786526E+00 (-1/4)Del**2(Rho)) -0.1196632E+00 Diamond 0.8183819E+00 Metallicity 0.4855790E+01 Ellipticity 0.7078542E-01 Gb(Abramov) 0.1766186E+00 Vb(Abramov) -0.2335741E+00 Hb(Abramov) -0.5695548E-01 Ex_ueg -0.4906655E-01 Ec_ueg -0.7229658E-02 Delta_ex -0.4966322E-01 Delta_ec 0.1245114E-01 Delta_et -0.1621839E+00 Pxc 0.6786842E+01 Qxc -0.3988647E+01 3,-1 40 3 -1 3.841525 1.934687 0.815053 Rho 0.2218103E+00 |GRAD(Rho)| 0.1659073E-15 GRAD(Rho)x -0.1018066E-15 GRAD(Rho)y -0.7624652E-16 GRAD(Rho)z -0.1065229E-15 Laplacian 0.7896835E+00 (-1/4)Del**2(Rho)) -0.1974209E+00 Diamond 0.2560623E+01 Metallicity 0.7092449E+01 Ellipticity 0.4903290E-02 Gb(Abramov) 0.3649802E+00 Vb(Abramov) -0.5325394E+00 Hb(Abramov) -0.1675593E+00 Ex_ueg -0.9916550E-01 Ec_ueg -0.1319078E-01 Delta_ex -0.9359534E-01 Delta_ec 0.1806538E-01 Delta_et -0.2502238E+00 Pxc 0.7517789E+01 Qxc -0.5180923E+01 3,-1 41 3 -1 3.525281 2.147137 -0.651183 Rho 0.2130199E+00 |GRAD(Rho)| 0.2156689E-15 GRAD(Rho)x -0.7342759E-16 GRAD(Rho)y 0.4786753E-16 GRAD(Rho)z 0.1970537E-15 Laplacian 0.8225968E+00 (-1/4)Del**2(Rho)) -0.2056492E+00 Diamond 0.2506799E+01 Metallicity 0.6364922E+01 Ellipticity 0.1322742E-01 Gb(Abramov) 0.3552563E+00 Vb(Abramov) -0.5048635E+00 Hb(Abramov) -0.1496071E+00 Ex_ueg -0.9396049E-01 Ec_ueg -0.1259403E-01 Delta_ex -0.9627394E-01 Delta_ec 0.1865592E-01 Delta_et -0.2563202E+00 Pxc 0.7460717E+01 Qxc -0.5160503E+01 3,-1 42 3 -1 -3.330531 1.880858 -1.049281 Rho 0.1886575E+00 |GRAD(Rho)| 0.7040852E-15 GRAD(Rho)x -0.2747639E-15 GRAD(Rho)y -0.1818749E-15 GRAD(Rho)z -0.6222236E-15 Laplacian 0.7137275E+00 (-1/4)Del**2(Rho)) -0.1784319E+00 Diamond 0.1885558E+01 Metallicity 0.5991525E+01 Ellipticity 0.9726610E-02 Gb(Abramov) 0.2971344E+00 Vb(Abramov) -0.4158370E+00 Hb(Abramov) -0.1187026E+00 Ex_ueg -0.7991293E-01 Ec_ueg -0.1096258E-01 Delta_ex -0.8101856E-01 Delta_ec 0.1681658E-01 Delta_et -0.2291952E+00 Pxc 0.7289610E+01 Qxc -0.4817779E+01 3,-1 43 3 +1 -1.408485 -2.773859 0.244426 Rho 0.4718283E-01 |GRAD(Rho)| 0.6349002E-15 GRAD(Rho)x 0.5513328E-15 GRAD(Rho)y -0.3147257E-15 GRAD(Rho)z -0.8842998E-17 Laplacian 0.1829856E+00 (-1/4)Del**2(Rho)) -0.4574639E-01 Diamond 0.4382193E-01 Metallicity 0.2320080E+01 Ellipticity -0.3031604E+01 Gb(Abramov) 0.4818681E-01 Vb(Abramov) -0.5062723E-01 Hb(Abramov) -0.2440419E-02 Ex_ueg -0.1259207E-01 Ec_ueg -0.2259753E-02 Delta_ex -0.1289276E-01 Delta_ec 0.1970608E-02 Delta_et -0.1964237E-01 Pxc 0.5572320E+01 Qxc -0.6542527E+01 3,+1 44 3 -1 1.567509 -3.356586 -1.470879 Rho 0.3801292E-01 |GRAD(Rho)| 0.3207477E-16 GRAD(Rho)x 0.2062264E-16 GRAD(Rho)y 0.2446251E-16 GRAD(Rho)z 0.2254639E-17 Laplacian 0.1145471E+00 (-1/4)Del**2(Rho)) -0.2863677E-01 Diamond 0.5827145E-01 Metallicity 0.2585321E+01 Ellipticity 0.2118199E-01 Gb(Abramov) 0.3143039E-01 Vb(Abramov) -0.3422401E-01 Hb(Abramov) -0.2793619E-02 Ex_ueg -0.9439740E-02 Ec_ueg -0.1763865E-02 Delta_ex -0.9940742E-02 Delta_ec 0.5445558E-02 Delta_et -0.5354390E-01 Pxc 0.5351738E+01 Qxc -0.1825477E+01 3,-1 45 3 -1 0.697272 -3.057251 0.512524 Rho 0.1611112E+00 |GRAD(Rho)| 0.1579851E-15 GRAD(Rho)x -0.9492190E-16 GRAD(Rho)y 0.1108190E-15 GRAD(Rho)z 0.6056624E-16 Laplacian 0.6484921E+00 (-1/4)Del**2(Rho)) -0.1621230E+00 Diamond 0.1432268E+01 Metallicity 0.5068948E+01 Ellipticity 0.1552983E-01 Gb(Abramov) 0.2450476E+00 Vb(Abramov) -0.3279721E+00 Hb(Abramov) -0.8292453E-01 Ex_ueg -0.6474694E-01 Ec_ueg -0.9158541E-02 Delta_ex -0.7088494E-01 Delta_ec 0.1616650E-01 Delta_et -0.2172742E+00 Pxc 0.7069569E+01 Qxc -0.4384682E+01 3,-1 46 3 -1 2.374787 2.140081 0.259557 Rho 0.1757898E+00 |GRAD(Rho)| 0.5869404E-15 GRAD(Rho)x 0.5101171E-15 GRAD(Rho)y -0.2718095E-15 GRAD(Rho)z -0.1019760E-15 Laplacian 0.7114360E+00 (-1/4)Del**2(Rho)) -0.1778590E+00 Diamond 0.1730732E+01 Metallicity 0.5343186E+01 Ellipticity 0.1362921E-01 Gb(Abramov) 0.2769616E+00 Vb(Abramov) -0.3760642E+00 Hb(Abramov) -0.9910260E-01 Ex_ueg -0.7272941E-01 Ec_ueg -0.1011440E-01 Delta_ex -0.7936259E-01 Delta_ec 0.1714028E-01 Delta_et -0.2321683E+00 Pxc 0.7190680E+01 Qxc -0.4630181E+01 3,-1 47 3 -1 3.463837 -0.690094 -0.268830 Rho 0.1270622E+00 |GRAD(Rho)| 0.4911889E-15 GRAD(Rho)x -0.1918767E-15 GRAD(Rho)y -0.3583017E-15 GRAD(Rho)z 0.2758075E-15 Laplacian 0.4873650E+00 (-1/4)Del**2(Rho)) -0.1218412E+00 Diamond 0.8413472E+00 Metallicity 0.4540667E+01 Ellipticity 0.6799020E-01 Gb(Abramov) 0.1734343E+00 Vb(Abramov) -0.2250273E+00 Hb(Abramov) -0.5159301E-01 Ex_ueg -0.4717809E-01 Ec_ueg -0.6991771E-02 Delta_ex -0.5066955E-01 Delta_ec 0.1358902E-01 Delta_et -0.1776551E+00 Pxc 0.6747660E+01 Qxc -0.3728713E+01 3,-1 48 3 +1 3.095605 0.138681 0.208955 Rho 0.4375989E-01 |GRAD(Rho)| 0.4718830E-16 GRAD(Rho)x 0.4200595E-16 GRAD(Rho)y 0.9105596E-17 GRAD(Rho)z -0.1947625E-16 Laplacian 0.1506850E+00 (-1/4)Del**2(Rho)) -0.3767126E-01 Diamond 0.3033348E-01 Metallicity 0.2485059E+01 Ellipticity -0.3062933E+01 Gb(Abramov) 0.4071672E-01 Vb(Abramov) -0.4376219E-01 Hb(Abramov) -0.3045462E-02 Ex_ueg -0.1138903E-01 Ec_ueg -0.2072963E-02 Delta_ex -0.1027669E-01 Delta_ec 0.1424834E-02 Delta_et -0.1395844E-01 Pxc 0.5494080E+01 Qxc -0.7212556E+01 3,+1 49 3 -1 -2.964258 0.894646 0.059519 Rho 0.6076328E-01 |GRAD(Rho)| 0.1223265E-15 GRAD(Rho)x -0.9353361E-18 GRAD(Rho)y -0.1204040E-15 GRAD(Rho)z 0.2158155E-16 Laplacian 0.2790628E+00 (-1/4)Del**2(Rho)) -0.6976571E-01 Diamond 0.2037584E+00 Metallicity 0.2319066E+01 Ellipticity 0.2201553E-01 Gb(Abramov) 0.7347569E-01 Vb(Abramov) -0.7718567E-01 Hb(Abramov) -0.3709979E-02 Ex_ueg -0.1764304E-01 Ec_ueg -0.3017939E-02 Delta_ex -0.2477790E-01 Delta_ec 0.9451347E-02 Delta_et -0.1053211E+00 Pxc 0.5846055E+01 Qxc -0.2621626E+01 3,-1 50 3 -1 -1.871230 1.846791 -0.010882 Rho 0.1276211E+00 |GRAD(Rho)| 0.1651540E-13 GRAD(Rho)x 0.2991856E-15 GRAD(Rho)y 0.1378937E-13 GRAD(Rho)z 0.9084164E-14 Laplacian 0.4935979E+00 (-1/4)Del**2(Rho)) -0.1233995E+00 Diamond 0.8189145E+00 Metallicity 0.4516246E+01 Ellipticity 0.7954890E-01 Gb(Abramov) 0.1751500E+00 Vb(Abramov) -0.2269006E+00 Hb(Abramov) -0.5175058E-01 Ex_ueg -0.4745499E-01 Ec_ueg -0.7026738E-02 Delta_ex -0.5090527E-01 Delta_ec 0.1291715E-01 Delta_et -0.1675749E+00 Pxc 0.6753488E+01 Qxc -0.3940905E+01 3,-1 51 3 +1 -1.471987 2.804385 -0.149361 Rho 0.4190023E-01 |GRAD(Rho)| 0.4504074E-11 GRAD(Rho)x -0.3949453E-11 GRAD(Rho)y -0.2161912E-11 GRAD(Rho)z -0.1209911E-12 Laplacian 0.1370901E+00 (-1/4)Del**2(Rho)) -0.3427252E-01 Diamond 0.2513646E-01 Metallicity 0.2540785E+01 Ellipticity -0.2944917E+01 Gb(Abramov) 0.3736153E-01 Vb(Abramov) -0.4045054E-01 Hb(Abramov) -0.3089009E-02 Ex_ueg -0.1074831E-01 Ec_ueg -0.1972301E-02 Delta_ex -0.9186053E-02 Delta_ec 0.1215158E-02 Delta_et -0.1180619E-01 Pxc 0.5449632E+01 Qxc -0.7559554E+01 3,+1 52 3 -1 -0.646249 -2.748065 0.680786 Rho 0.1058530E+00 |GRAD(Rho)| 0.6171577E-15 GRAD(Rho)x 0.4666305E-15 GRAD(Rho)y -0.3328839E-15 GRAD(Rho)z -0.2287531E-15 Laplacian 0.3987700E+00 (-1/4)Del**2(Rho)) -0.9969249E-01 Diamond 0.5260204E+00 Metallicity 0.4093199E+01 Ellipticity 0.7440363E-01 Gb(Abramov) 0.1344719E+00 Vb(Abramov) -0.1692512E+00 Hb(Abramov) -0.3477937E-01 Ex_ueg -0.3698192E-01 Ec_ueg -0.5680952E-02 Delta_ex -0.3929972E-01 Delta_ec 0.1083415E-01 Delta_et -0.1358871E+00 Pxc 0.6509811E+01 Qxc -0.3627392E+01 3,-1 53 3 -1 3.705418 -1.869244 0.776467 Rho 0.2057415E+00 |GRAD(Rho)| 0.6022539E-15 GRAD(Rho)x -0.3413611E-15 GRAD(Rho)y 0.4142737E-15 GRAD(Rho)z -0.2730563E-15 Laplacian 0.7517414E+00 (-1/4)Del**2(Rho)) -0.1879353E+00 Diamond 0.2217932E+01 Metallicity 0.6572759E+01 Ellipticity 0.5291067E-02 Gb(Abramov) 0.3311658E+00 Vb(Abramov) -0.4743964E+00 Hb(Abramov) -0.1432305E+00 Ex_ueg -0.8970448E-01 Ec_ueg -0.1210315E-01 Delta_ex -0.8733378E-01 Delta_ec 0.1745930E-01 Delta_et -0.2402214E+00 Pxc 0.7411661E+01 Qxc -0.5002137E+01 3,-1 54 3 -1 -3.698797 -2.777613 -1.640566 Rho 0.3373824E+00 |GRAD(Rho)| 0.3297602E-14 GRAD(Rho)x -0.1891167E-14 GRAD(Rho)y 0.5152137E-15 GRAD(Rho)z 0.2651834E-14 Laplacian -0.1696798E+01 (-1/4)Del**2(Rho)) 0.4241994E+00 Diamond 0.6317367E+01 Metallicity -0.6640292E+01 Ellipticity 0.9327896E-02 Gb(Abramov) 0.1866684E+00 Vb(Abramov) -0.7975362E+00 Hb(Abramov) -0.6108678E+00 Ex_ueg -0.1734663E+00 Ec_ueg -0.2143177E-01 Delta_ex 0.1725158E+00 Delta_ec 0.5919918E-01 Delta_et -0.1436054E+01 Pxc 0.8093884E+01 Qxc 0.2914159E+01 3,-1 55 3 -1 -3.407935 -2.263170 1.034696 Rho 0.2312166E+00 |GRAD(Rho)| 0.9634302E-13 GRAD(Rho)x 0.6560437E-13 GRAD(Rho)y 0.2631147E-13 GRAD(Rho)z -0.6546565E-13 Laplacian 0.8218338E+00 (-1/4)Del**2(Rho)) -0.2054585E+00 Diamond 0.2797344E+01 Metallicity 0.7303439E+01 Ellipticity 0.7603025E-02 Gb(Abramov) 0.3870645E+00 Vb(Abramov) -0.5686706E+00 Hb(Abramov) -0.1816061E+00 Ex_ueg -0.1048118E+00 Ec_ueg -0.1383405E-01 Delta_ex -0.9843634E-01 Delta_ec 0.1853768E-01 Delta_et -0.2571752E+00 Pxc 0.7576365E+01 Qxc -0.5310067E+01 3,-1 56 3 -1 0.290346 -3.825326 -0.650274 Rho 0.2127294E+00 |GRAD(Rho)| 0.6353544E-13 GRAD(Rho)x -0.2613946E-13 GRAD(Rho)y 0.1554358E-13 GRAD(Rho)z 0.5578421E-13 Laplacian 0.8031400E+00 (-1/4)Del**2(Rho)) -0.2007850E+00 Diamond 0.2460966E+01 Metallicity 0.6504309E+01 Ellipticity 0.9962479E-02 Gb(Abramov) 0.3515180E+00 Vb(Abramov) -0.5022509E+00 Hb(Abramov) -0.1507330E+00 Ex_ueg -0.9378970E-01 Ec_ueg -0.1257438E-01 Delta_ex -0.9407294E-01 Delta_ec 0.1841671E-01 Delta_et -0.2537554E+00 Pxc 0.7458791E+01 Qxc -0.5108021E+01 3,-1 57 3 -1 2.740313 0.819965 0.662455 Rho 0.9548432E-01 |GRAD(Rho)| 0.3210135E-13 GRAD(Rho)x 0.1391440E-13 GRAD(Rho)y 0.2636135E-13 GRAD(Rho)z -0.1191490E-13 Laplacian 0.3656074E+00 (-1/4)Del**2(Rho)) -0.9140184E-01 Diamond 0.4138858E+00 Metallicity 0.3759687E+01 Ellipticity 0.3962268E-01 Gb(Abramov) 0.1182083E+00 Vb(Abramov) -0.1450147E+00 Hb(Abramov) -0.2680644E-01 Ex_ueg -0.3223254E-01 Ec_ueg -0.5052330E-02 Delta_ex -0.3495524E-01 Delta_ec 0.9773636E-02 Delta_et -0.1196915E+00 Pxc 0.6379737E+01 Qxc -0.3576483E+01 3,-1 58 3 -1 -3.541127 2.214514 0.542918 Rho 0.1872794E+00 |GRAD(Rho)| 0.1267099E-13 GRAD(Rho)x 0.8359741E-14 GRAD(Rho)y -0.2082712E-14 GRAD(Rho)z -0.9291450E-14 Laplacian 0.7081756E+00 (-1/4)Del**2(Rho)) -0.1770439E+00 Diamond 0.1855310E+01 Metallicity 0.5965160E+01 Ellipticity 0.8075846E-02 Gb(Abramov) 0.2940452E+00 Vb(Abramov) -0.4110464E+00 Hb(Abramov) -0.1170012E+00 Ex_ueg -0.7913556E-01 Ec_ueg -0.1087129E-01 Delta_ex -0.8024503E-01 Delta_ec 0.1672963E-01 Delta_et -0.2278923E+00 Pxc 0.7279316E+01 Qxc -0.4796581E+01 3,-1 59 3 -1 -1.918941 -1.992767 0.760573 Rho 0.1657940E+00 |GRAD(Rho)| 0.3677928E-15 GRAD(Rho)x 0.3053113E-15 GRAD(Rho)y -0.1080136E-16 GRAD(Rho)z 0.2047922E-15 Laplacian 0.5986097E+00 (-1/4)Del**2(Rho)) -0.1496524E+00 Diamond 0.1396714E+01 Metallicity 0.5759933E+01 Ellipticity 0.8141428E-01 Gb(Abramov) 0.2434329E+00 Vb(Abramov) -0.3372134E+00 Hb(Abramov) -0.9378050E-01 Ex_ueg -0.6726825E-01 Ec_ueg -0.9462107E-02 Delta_ex -0.6614708E-01 Delta_ec 0.1525530E-01 Delta_et -0.2069303E+00 Pxc 0.7109225E+01 Qxc -0.4336007E+01 3,-1 60 3 -1 2.861674 -1.933782 -0.685509 Rho 0.1178648E+00 |GRAD(Rho)| 0.2732987E-15 GRAD(Rho)x 0.2747775E-17 GRAD(Rho)y 0.3445052E-16 GRAD(Rho)z 0.2711048E-15 Laplacian 0.4578178E+00 (-1/4)Del**2(Rho)) -0.1144544E+00 Diamond 0.7178198E+00 Metallicity 0.4264755E+01 Ellipticity 0.1590387E+00 Gb(Abramov) 0.1576563E+00 Vb(Abramov) -0.2008582E+00 Hb(Abramov) -0.4320188E-01 Ex_ueg -0.4268061E-01 Ec_ueg -0.6419407E-02 Delta_ex -0.4670205E-01 Delta_ec 0.1288272E-01 Delta_et -0.1659810E+00 Pxc 0.6648684E+01 Qxc -0.3625171E+01 3,-1 61 3 -1 0.158797 3.859282 -0.973424 Rho 0.1918144E+00 |GRAD(Rho)| 0.1384962E-15 GRAD(Rho)x -0.8914852E-16 GRAD(Rho)y -0.7006657E-16 GRAD(Rho)z 0.7952623E-16 Laplacian 0.7208378E+00 (-1/4)Del**2(Rho)) -0.1802095E+00 Diamond 0.1951646E+01 Metallicity 0.6098800E+01 Ellipticity 0.8900319E-02 Gb(Abramov) 0.3033166E+00 Vb(Abramov) -0.4264237E+00 Hb(Abramov) -0.1231071E+00 Ex_ueg -0.8170089E-01 Ec_ueg -0.1117211E-01 Delta_ex -0.8223578E-01 Delta_ec 0.1702286E-01 Delta_et -0.2327279E+00 Pxc 0.7312931E+01 Qxc -0.4830903E+01 3,-1 62 3 -1 -0.063735 4.190531 0.605991 Rho 0.1889488E+00 |GRAD(Rho)| 0.3850922E-12 GRAD(Rho)x -0.3333643E-13 GRAD(Rho)y -0.2594148E-12 GRAD(Rho)z -0.2826457E-12 Laplacian 0.7113380E+00 (-1/4)Del**2(Rho)) -0.1778345E+00 Diamond 0.1891688E+01 Metallicity 0.6027133E+01 Ellipticity 0.6092923E-02 Gb(Abramov) 0.2971951E+00 Vb(Abramov) -0.4165556E+00 Hb(Abramov) -0.1193606E+00 Ex_ueg -0.8007753E-01 Ec_ueg -0.1098189E-01 Delta_ex -0.8084454E-01 Delta_ec 0.1687040E-01 Delta_et -0.2303398E+00 Pxc 0.7291777E+01 Qxc -0.4792095E+01 3,-1 63 3 -1 2.618195 -0.642855 0.743977 Rho 0.1564241E+00 |GRAD(Rho)| 0.9459858E-14 GRAD(Rho)x 0.4681490E-14 GRAD(Rho)y 0.8216735E-14 GRAD(Rho)z -0.2404760E-15 Laplacian 0.5915681E+00 (-1/4)Del**2(Rho)) -0.1478920E+00 Diamond 0.1286958E+01 Metallicity 0.5289904E+01 Ellipticity 0.7753098E-01 Gb(Abramov) 0.2289838E+00 Vb(Abramov) -0.3100755E+00 Hb(Abramov) -0.8109175E-01 Ex_ueg -0.6224769E-01 Ec_ueg -0.8856008E-02 Delta_ex -0.6443593E-01 Delta_ec 0.1529390E-01 Delta_et -0.2058324E+00 Pxc 0.7028865E+01 Qxc -0.4213179E+01 3,-1 64 3 -1 -2.496066 2.992843 -0.322856 Rho 0.1364182E+00 |GRAD(Rho)| 0.5190870E-15 GRAD(Rho)x 0.7742559E-16 GRAD(Rho)y 0.5063766E-15 GRAD(Rho)z -0.8390031E-16 Laplacian 0.5315041E+00 (-1/4)Del**2(Rho)) -0.1328760E+00 Diamond 0.9785158E+00 Metallicity 0.4686988E+01 Ellipticity 0.5377466E-01 Gb(Abramov) 0.1923821E+00 Vb(Abramov) -0.2518881E+00 Hb(Abramov) -0.5950606E-01 Ex_ueg -0.5186586E-01 Ec_ueg -0.7579838E-02 Delta_ex -0.5596812E-01 Delta_ec 0.1415564E-01 Delta_et -0.1865348E+00 Pxc 0.6842608E+01 Qxc -0.3953769E+01 3,-1 65 3 -1 2.225486 -2.859634 -1.553503 Rho 0.3199514E+00 |GRAD(Rho)| 0.5145792E-15 GRAD(Rho)x -0.3468363E-15 GRAD(Rho)y 0.3599441E-15 GRAD(Rho)z -0.1222152E-15 Laplacian -0.1566834E+01 (-1/4)Del**2(Rho)) 0.3917086E+00 Diamond 0.5521143E+01 Metallicity -0.6582589E+01 Ellipticity 0.3978753E-02 Gb(Abramov) 0.1686037E+00 Vb(Abramov) -0.7289161E+00 Hb(Abramov) -0.5603123E+00 Ex_ueg -0.1616207E+00 Ec_ueg -0.2014142E-01 Delta_ex 0.1558526E+00 Delta_ec 0.5496536E-01 Delta_et -0.1303590E+01 Pxc 0.8024295E+01 Qxc 0.2835469E+01 3,-1 66 3 -1 -0.172236 -4.334293 0.734831 Rho 0.2296760E+00 |GRAD(Rho)| 0.9021886E-15 GRAD(Rho)x -0.8987358E-16 GRAD(Rho)y -0.8787459E-15 GRAD(Rho)z 0.1835012E-15 Laplacian 0.8171404E+00 (-1/4)Del**2(Rho)) -0.2042851E+00 Diamond 0.2757166E+01 Metallicity 0.7264000E+01 Ellipticity 0.6017739E-02 Gb(Abramov) 0.3835112E+00 Vb(Abramov) -0.5627373E+00 Hb(Abramov) -0.1792261E+00 Ex_ueg -0.1038817E+00 Ec_ueg -0.1372836E-01 Delta_ex -0.9769365E-01 Delta_ec 0.1844815E-01 Delta_et -0.2557694E+00 Pxc 0.7566942E+01 Qxc -0.5295579E+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 53 62 37 61 36 35 33 49 66 30 45 56 52 31 55 32 59 46 39 40 41 57 60 65 38 47 63 58 64 42 50 44 54 1 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 23 10 5 13 14 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 29 1.804045 1.836462 2.101271 1.830501 2.041153 2.033226 1.794656 2.248759 1.760964 1.964798 1.890062 1.790525 2.072954 2.032216 1.758544 1.989085 1.894682 1.852883 1.988224 1.774452 1.788748 2.114846 2.024923 0.995697 2.039207 1.997167 1.914507 1.839817 1.962762 1.836791 1.994740 1.777612 0.978789 1.804060 1.836469 2.101400 1.830509 2.041297 2.033306 1.794794 2.248869 1.760995 1.965124 1.890302 1.790605 2.073149 2.032278 1.758552 1.990075 1.895010 1.853050 1.988494 1.774486 1.788848 2.115222 2.025642 0.995761 2.039448 1.997292 1.914559 1.839823 1.962822 1.836797 1.994816 1.781028 0.978855 23 22 25 23 24 25 23 27 21 23 23 22 25 24 21 23 23 23 23 23 22 25 25 17 25 23 23 22 23 22 25 26 16 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 O Ta O W O W O W O Ta O Ta O O O O O O O O O O O O O O O H H -0.9823 1.9199 -0.9146 2.3121 -1.0425 2.3680 -0.8736 2.2231 -0.9165 2.1206 -1.0492 1.9081 -0.9780 -1.0306 -1.0373 -1.0152 -1.0366 -0.8668 -0.9134 -0.9116 -1.0577 -0.9069 -0.8433 -1.0375 -0.9720 -1.0224 -1.0460 0.2919 0.3105 1.9366 2.1578 1.9442 2.1307 1.9282 2.1220 1.9546 2.1463 1.8662 2.1390 1.9278 2.1532 1.9255 1.9292 1.9375 1.9280 1.9304 1.9564 1.9486 1.9423 1.9223 1.9521 1.8834 1.9292 1.9419 1.9333 1.9295 0.5538 0.5763 5.0201 6.1793 4.9399 6.1511 5.0921 6.1237 4.8866 6.1696 5.0231 6.1290 5.0994 6.1773 5.0256 5.0785 5.0672 5.0600 5.0755 4.8779 4.9346 4.9410 5.1077 4.9231 4.9276 5.0859 4.9958 5.0596 5.0877 0.1543 0.1132 0.0256 2.7111 0.0305 3.3782 0.0223 3.3589 0.0324 3.4329 0.0273 2.5783 0.0220 2.7296 0.0269 0.0228 0.0326 0.0272 0.0307 0.0326 0.0303 0.0282 0.0277 0.0318 0.0323 0.0223 0.0343 0.0296 0.0287 0.0000 0.0000 0.0000 14.0318 0.0000 14.0279 0.0000 14.0274 0.0000 14.0280 0.0000 14.0331 0.0000 14.0318 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 21 22 23 24 25 26 27 28 29 O Ta O W O W O W O Ta O Ta O O O O O O O O O O O O O O O H H -1.065614 2.230663 -0.958717 2.416198 -1.145415 2.425223 -0.923302 2.391386 -0.744116 2.292052 -1.150612 2.216541 -1.032243 -1.128855 -1.007404 -1.016099 -1.062596 -0.915705 -0.973358 -0.989571 -1.123530 -0.879889 -0.640939 -1.138612 -0.989373 -1.058537 -1.094838 0.005953 0.061310 -0.993695 1.814963 -0.710098 1.895658 -1.092936 1.914618 -0.840673 1.923039 -0.927314 1.851757 -1.092637 1.803631 -0.775517 -1.057627 -0.771760 -0.806115 -0.879501 -0.819158 -0.892339 -0.911112 -1.008035 -0.802088 -0.856102 -1.068619 -0.819705 -0.901050 -0.808090 0.302986 0.327519 -0.995387 1.933084 -0.831439 2.042220 -1.090464 2.077231 -0.835472 2.059066 -0.980469 1.952774 -1.089980 1.928690 -0.867960 -1.063795 -0.948463 -0.872272 -0.941119 -0.810025 -0.894134 -0.925364 -1.039387 -0.869969 -0.908301 -1.067964 -0.857705 -0.946469 -0.977107 0.395480 0.424700 -1.87817467 -24.39692241 -1.61093499 24.52208137 -94.60354633 26.00819197 -1.64298240 -98.82221620 22.05111838 193.42576253 -177.5814 231.3954 -10.3098 -238.8488 -66.3622 -261.7068 Apr16-2024 17:35:47 Nodes: 1 Procs: 1 Apr16-2024 17:35:48 Nodes: 1 Procs: 1 0 Apr16-2024 17:35:48 Nodes: 1 Procs: 1 Apr16-2024 17:35:49 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Apr16-2024 17:35:51 Nodes: 1 Procs: 1 Apr16-2024 17:35:52 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr16-2024 17:35:53 Nodes: 1 Procs: 1 Apr16-2024 17:35:53 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr16-2024 17:35:54 Nodes: 1 Procs: 24 *** (NO TITLE) *** -7 -9.55158054 -9.60219374 -9.60751718 -9.61166418 -9.61373522 -9.61534127 -9.61610661 -9.61652639 -9.61668513 -9.61673405 -9.61685491 -9.61695408 -9.61707970 -9.61716699 -9.61721913 -9.61730708 -9.61733958 -9.61740144 -9.61749565 -9.61754632 GEOMETRY CONVERGED