ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 13:11:05 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.69 0.05 2.43 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 Jun19-2024 13:11:05 Nodes: 1 Procs: 1 Jun19-2024 13:11:08 Nodes: 1 Procs: 1 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 13:11:10 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.36 0.05 2.15 1 2 3 1 2 3 1 2 3 4 2.000 0.000 0.000 3.000 0.000 0.000 10.000 0.000 0.000 0.000 -14.453 3.868 46.848 -5.206 2.716 28.135 -40.711 6.242 57.060 417.392 S S S P P P D D D D D S P P S D P S D D 1 1 1 2 2 2 3 3 3 4 10.00 2.00 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -40.7110 -14.4532 -5.2063 2.7160 3.8682 6.2422 28.1350 46.8475 57.0600 417.3918 1 As 0.0000 2.0000 3.0000 10.0000 0.0000 Jun19-2024 13:11:05 Nodes: 1 Procs: 1 Jun19-2024 13:11:08 Nodes: 1 Procs: 1 0 Jun19-2024 13:11:10 Nodes: 1 Procs: 1 Jun19-2024 13:11:12 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 13:11:14 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 2.45 0.07 3.11 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 407.2740 82466.5951 1 Ta -0.0000 4.0000 6.0000 3.0000 14.0000 Jun19-2024 13:11:05 Nodes: 1 Procs: 1 Jun19-2024 13:11:08 Nodes: 1 Procs: 1 0 Jun19-2024 13:11:10 Nodes: 1 Procs: 1 Jun19-2024 13:11:12 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun19-2024 13:11:14 Nodes: 1 Procs: 1 Jun19-2024 13:11:16 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 13:11:19 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 2.44 0.07 2.84 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 Jun19-2024 13:11:05 Nodes: 1 Procs: 1 Jun19-2024 13:11:08 Nodes: 1 Procs: 1 0 Jun19-2024 13:11:10 Nodes: 1 Procs: 1 Jun19-2024 13:11:12 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun19-2024 13:11:14 Nodes: 1 Procs: 1 Jun19-2024 13:11:16 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun19-2024 13:11:19 Nodes: 1 Procs: 1 Jun19-2024 13:11:21 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 13:11:25 Hydrogen (TZP) c1-44 c1-44 c1-44 c1-44 c1-44 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.91 0.04 1.36 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 Jun19-2024 13:11:05 Nodes: 1 Procs: 1 Jun19-2024 13:11:08 Nodes: 1 Procs: 1 0 Jun19-2024 13:11:10 Nodes: 1 Procs: 1 Jun19-2024 13:11:12 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun19-2024 13:11:14 Nodes: 1 Procs: 1 Jun19-2024 13:11:16 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun19-2024 13:11:19 Nodes: 1 Procs: 1 Jun19-2024 13:11:21 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun19-2024 13:11:25 Nodes: 1 Procs: 1 Jun19-2024 13:11:26 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 13:11:28 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP TZP 1521.2720999999988 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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.Ta ADF 2019.304 Jun19-2024 13:11:16 1 1 Tantalum TZP 4d t21.O ADF 2019.304 Jun19-2024 13:11:26 1 1 Oxygen TZP 1s t21.W ADF 2019.304 Jun19-2024 13:11:21 1 1 Tungsten TZP 4d t21.As ADF 2019.304 Jun19-2024 13:11:12 1 1 Arsenic TZP 3p t21.H ADF 2019.304 Jun19-2024 13:11:08 1 1 Hydrogen TZP 1 1 -9.48221173 0.22888223 0.00100000 F 0.07827673 0.00066667 F 0.22888223 0.07827673 0.21222556 0.01000000 F 0.08675175 0.00666667 F Cartesian 1521.2720999999988 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Rho 0.3191183E+03 3,-3 11 3 -3 -1.721782 -0.313393 -0.233521 Rho 0.3190871E+03 3,-3 12 3 -3 0.614749 1.164025 -0.751872 Rho 0.3190329E+03 3,-3 13 3 -3 -1.312208 2.152937 1.106984 Rho 0.3189524E+03 3,-3 14 3 -3 -2.302581 -4.259014 -1.026354 Rho 0.3190859E+03 3,-3 15 3 -3 -4.386960 0.833865 -1.402007 Rho 0.3192882E+03 3,-3 16 3 -3 2.463382 1.545487 1.238138 Rho 0.3188517E+03 3,-3 17 3 -3 1.968698 2.789979 -1.883638 Rho 0.3189076E+03 3,-3 18 3 -3 -0.362939 4.212709 -2.388403 Rho 0.3193028E+03 3,-3 19 3 -3 -1.655257 1.819505 -1.836208 Rho 0.3187846E+03 3,-3 20 3 -3 -1.315200 -1.812798 3.927368 Rho 0.3190729E+03 3,-3 21 3 -3 2.191723 0.999284 4.216473 Rho 0.3191121E+03 3,-3 22 3 -3 -0.878964 -2.722063 1.013244 Rho 0.3187169E+03 3,-3 23 3 -3 4.390361 2.723835 -0.465021 Rho 0.3192556E+03 3,-3 24 3 -3 0.137422 -4.235371 3.352568 Rho 0.3190626E+03 3,-3 25 3 -3 4.140868 -0.358821 2.597748 Rho 0.3190939E+03 3,-3 26 3 -3 0.082891 2.524514 -2.337306 Rho 0.4361416E+07 3,-3 27 3 -3 2.924399 1.764998 -0.540560 Rho 0.4361416E+07 3,-3 28 3 -3 -2.871363 0.295625 -2.087358 Rho 0.4361416E+07 3,-3 29 3 -3 -0.516352 0.683281 0.488987 Rho 0.4276110E+05 3,-3 30 3 -3 -1.872286 2.486886 0.367963 Rho 0.4573196E+00 3,-3 31 3 -1 -3.693762 0.586635 -1.717884 Rho 0.2374194E+00 |GRAD(Rho)| 0.1572029E-13 GRAD(Rho)x 0.1383550E-14 GRAD(Rho)y 0.1984442E-14 GRAD(Rho)z 0.1553304E-13 Laplacian 0.8396865E+00 (-1/4)Del**2(Rho)) -0.2099216E+00 Diamond 0.2946254E+01 Metallicity 0.7470612E+01 Ellipticity 0.8955891E-02 Gb(Abramov) 0.4013216E+00 Vb(Abramov) -0.5927216E+00 Hb(Abramov) -0.1914000E+00 Ex_ueg -0.1085775E+00 Ec_ueg -0.1426090E-01 Delta_ex -0.1012459E+00 Delta_ec 0.1875257E-01 Delta_et -0.2602825E+00 Pxc 0.7613649E+01 Qxc -0.5399038E+01 3,-1 32 3 +1 -0.681188 -1.127285 0.883458 Rho 0.8287752E-02 |GRAD(Rho)| 0.6508200E-15 GRAD(Rho)x -0.3108093E-15 GRAD(Rho)y 0.4419897E-15 GRAD(Rho)z -0.3627801E-15 Laplacian 0.3178496E-01 (-1/4)Del**2(Rho)) -0.7946241E-02 Diamond 0.8436535E-03 Metallicity 0.7358444E+00 Ellipticity -0.1501242E+01 Gb(Abramov) 0.6272027E-02 Vb(Abramov) -0.4597812E-02 Hb(Abramov) 0.1674214E-02 Ex_ueg -0.1238703E-02 Ec_ueg -0.2910310E-03 Delta_ex -0.1455048E-02 Delta_ec 0.4767171E-03 Delta_et -0.3203273E-02 Pxc 0.4256260E+01 Qxc -0.3052225E+01 3,+1 33 3 -1 -2.854457 -0.702962 -2.013112 Rho 0.1720294E+00 |GRAD(Rho)| 0.3541592E-11 GRAD(Rho)x -0.6930556E-13 GRAD(Rho)y 0.3531073E-11 GRAD(Rho)z -0.2637998E-12 Laplacian 0.6418390E+00 (-1/4)Del**2(Rho)) -0.1604597E+00 Diamond 0.1547829E+01 Metallicity 0.5712919E+01 Ellipticity 0.5008148E-01 Gb(Abramov) 0.2597554E+00 Vb(Abramov) -0.3590511E+00 Hb(Abramov) -0.9929568E-01 Ex_ueg -0.7066242E-01 Ec_ueg -0.9868322E-02 Delta_ex -0.7143048E-01 Delta_ec 0.1594289E-01 Delta_et -0.2165533E+00 Pxc 0.7160531E+01 Qxc -0.4480398E+01 3,-1 34 3 -1 -2.964280 0.384635 -3.026266 Rho 0.2341587E+00 |GRAD(Rho)| 0.4955084E-15 GRAD(Rho)x -0.7226207E-16 GRAD(Rho)y 0.4536031E-16 GRAD(Rho)z -0.4881078E-15 Laplacian 0.8731885E+00 (-1/4)Del**2(Rho)) -0.2182971E+00 Diamond 0.2985279E+01 Metallicity 0.7020299E+01 Ellipticity 0.1972443E-01 Gb(Abramov) 0.4009499E+00 Vb(Abramov) -0.5836027E+00 Hb(Abramov) -0.1826528E+00 Ex_ueg -0.1065938E+00 Ec_ueg -0.1403625E-01 Delta_ex -0.1047532E+00 Delta_ec 0.1930530E-01 Delta_et -0.2666322E+00 Pxc 0.7594179E+01 Qxc -0.5426138E+01 3,-1 35 3 -1 -2.251893 0.007849 -1.125172 Rho 0.6436123E-01 |GRAD(Rho)| 0.2007716E-11 GRAD(Rho)x 0.8188024E-12 GRAD(Rho)y 0.1378457E-11 GRAD(Rho)z 0.1208447E-11 Laplacian 0.2560800E+00 (-1/4)Del**2(Rho)) -0.6401999E-01 Diamond 0.1785879E+00 Metallicity 0.2781494E+01 Ellipticity 0.2771604E-01 Gb(Abramov) 0.7235853E-01 Vb(Abramov) -0.8069707E-01 Hb(Abramov) -0.8338540E-02 Ex_ueg -0.1904953E-01 Ec_ueg -0.3222872E-02 Delta_ex -0.2234012E-01 Delta_ec 0.7374206E-02 Delta_et -0.8281431E-01 Pxc 0.5910730E+01 Qxc -0.3029495E+01 3,-1 36 3 -1 -2.211263 1.091579 -1.956978 Rho 0.1308510E+00 |GRAD(Rho)| 0.3001956E-15 GRAD(Rho)x -0.5435919E-16 GRAD(Rho)y -0.2936697E-15 GRAD(Rho)z -0.3034072E-16 Laplacian 0.5409271E+00 (-1/4)Del**2(Rho)) -0.1352318E+00 Diamond 0.9308595E+00 Metallicity 0.4296382E+01 Ellipticity 0.1832047E-01 Gb(Abramov) 0.1869891E+00 Vb(Abramov) -0.2387464E+00 Hb(Abramov) -0.5175729E-01 Ex_ueg -0.4906304E-01 Ec_ueg -0.7229217E-02 Delta_ex -0.5619631E-01 Delta_ec 0.1420063E-01 Delta_et -0.1852160E+00 Pxc 0.6786771E+01 Qxc -0.3957312E+01 3,-1 37 3 +1 -1.148730 1.130708 -0.747925 Rho 0.1914735E-01 |GRAD(Rho)| 0.2508210E-16 GRAD(Rho)x 0.1065059E-16 GRAD(Rho)y 0.2016743E-16 GRAD(Rho)z -0.1043799E-16 Laplacian 0.6741701E-01 (-1/4)Del**2(Rho)) -0.1685425E-01 Diamond 0.5619048E-02 Metallicity 0.1400743E+01 Ellipticity -0.3772843E+01 Gb(Abramov) 0.1517091E-01 Vb(Abramov) -0.1348757E-01 Hb(Abramov) 0.1683339E-02 Ex_ueg -0.3783236E-02 Ec_ueg -0.7988162E-03 Delta_ex -0.3831011E-02 Delta_ec 0.1008012E-02 Delta_et -0.8379290E-02 Pxc 0.4736053E+01 Qxc -0.3800562E+01 3,+1 38 3 +1 -2.012650 -1.303021 -0.953751 Rho 0.2954662E-01 |GRAD(Rho)| 0.3400602E-16 GRAD(Rho)x 0.1506038E-17 GRAD(Rho)y 0.3368642E-16 GRAD(Rho)z -0.4400684E-17 Laplacian 0.1209617E+00 (-1/4)Del**2(Rho)) -0.3024041E-01 Diamond 0.1448916E-01 Metallicity 0.1608713E+01 Ellipticity -0.1757730E+01 Gb(Abramov) 0.2826830E-01 Vb(Abramov) -0.2629618E-01 Hb(Abramov) 0.1972115E-02 Ex_ueg -0.6746245E-02 Ec_ueg -0.1320245E-02 Delta_ex -0.7396797E-02 Delta_ec 0.1210640E-02 Delta_et -0.1121217E-01 Pxc 0.5109843E+01 Qxc -0.6109822E+01 3,+1 39 3 -1 -2.222270 -2.066718 -1.420345 Rho 0.1001889E+00 |GRAD(Rho)| 0.2443430E-15 GRAD(Rho)x 0.1645616E-15 GRAD(Rho)y -0.1328893E-15 GRAD(Rho)z 0.1223251E-15 Laplacian 0.4261187E+00 (-1/4)Del**2(Rho)) -0.1065297E+00 Diamond 0.5487472E+00 Metallicity 0.3495014E+01 Ellipticity 0.4052789E-01 Gb(Abramov) 0.1330736E+00 Vb(Abramov) -0.1596174E+00 Hb(Abramov) -0.2654389E-01 Ex_ueg -0.3436725E-01 Ec_ueg -0.5336499E-02 Delta_ex -0.4184435E-01 Delta_ec 0.1241242E-01 Delta_et -0.1549013E+00 Pxc 0.6440037E+01 Qxc -0.3371168E+01 3,-1 40 3 -1 -1.570658 2.020943 -0.429818 Rho 0.1465799E-01 |GRAD(Rho)| 0.1356735E-16 GRAD(Rho)x -0.3069695E-17 GRAD(Rho)y 0.5316621E-19 GRAD(Rho)z -0.1321541E-16 Laplacian 0.5351370E-01 (-1/4)Del**2(Rho)) -0.1337842E-01 Diamond 0.5071943E-02 Metallicity 0.1130505E+01 Ellipticity 0.2145840E+01 Gb(Abramov) 0.1143968E-01 Vb(Abramov) -0.9500932E-02 Hb(Abramov) 0.1938746E-02 Ex_ueg -0.2649422E-02 Ec_ueg -0.5836207E-03 Delta_ex -0.3271941E-02 Delta_ec 0.1583441E-02 Delta_et -0.1186114E-01 Pxc 0.4539629E+01 Qxc -0.2066349E+01 3,-1 41 3 -1 -1.582655 -1.434386 -0.517194 Rho 0.4202659E-01 |GRAD(Rho)| 0.1621706E-13 GRAD(Rho)x 0.9205192E-14 GRAD(Rho)y 0.8824504E-14 GRAD(Rho)z 0.1001927E-13 Laplacian 0.1823920E+00 (-1/4)Del**2(Rho)) -0.4559800E-01 Diamond 0.7876037E-01 Metallicity 0.1919321E+01 Ellipticity 0.1701073E-01 Gb(Abramov) 0.4498487E-01 Vb(Abramov) -0.4437174E-01 Hb(Abramov) 0.6131303E-03 Ex_ueg -0.1079155E-01 Ec_ueg -0.1979122E-02 Delta_ex -0.1468703E-01 Delta_ec 0.5999179E-02 Delta_et -0.6050169E-01 Pxc 0.5452699E+01 Qxc -0.2448174E+01 3,-1 42 3 -1 -1.937764 -3.513527 -0.936291 Rho 0.2043520E+00 |GRAD(Rho)| 0.2904980E-10 GRAD(Rho)x -0.1274772E-10 GRAD(Rho)y -0.2591284E-10 GRAD(Rho)z -0.3148250E-11 Laplacian 0.7646766E+00 (-1/4)Del**2(Rho)) -0.1911691E+00 Diamond 0.2234334E+01 Metallicity 0.6389009E+01 Ellipticity 0.1830844E-01 Gb(Abramov) 0.3310097E+00 Vb(Abramov) -0.4708502E+00 Hb(Abramov) -0.1398405E+00 Ex_ueg -0.8889764E-01 Ec_ueg -0.1200978E-01 Delta_ex -0.8865968E-01 Delta_ec 0.1775226E-01 Delta_et -0.2439824E+00 Pxc 0.7402103E+01 Qxc -0.4994275E+01 3,-1 43 3 +1 -1.443599 1.864762 -0.408209 Rho 0.1455990E-01 |GRAD(Rho)| 0.1145678E-16 GRAD(Rho)x -0.7166031E-17 GRAD(Rho)y 0.4036244E-17 GRAD(Rho)z 0.7975874E-17 Laplacian 0.5308954E-01 (-1/4)Del**2(Rho)) -0.1327239E-01 Diamond 0.3702500E-02 Metallicity 0.1126855E+01 Ellipticity -0.3693555E+01 Gb(Abramov) 0.1134093E-01 Vb(Abramov) -0.9409481E-02 Hb(Abramov) 0.1931452E-02 Ex_ueg -0.2625808E-02 Ec_ueg -0.5789960E-03 Delta_ex -0.2954431E-02 Delta_ec 0.1059132E-02 Delta_et -0.8070871E-02 Pxc 0.4535105E+01 Qxc -0.2789484E+01 3,+1 44 3 -1 -1.097464 0.204994 0.135867 Rho 0.1768928E+00 |GRAD(Rho)| 0.9938146E-13 GRAD(Rho)x -0.6283515E-13 GRAD(Rho)y 0.9117707E-14 GRAD(Rho)z -0.7645447E-13 Laplacian 0.4335560E+00 (-1/4)Del**2(Rho)) -0.1083890E+00 Diamond 0.1099031E+01 Metallicity 0.8859682E+01 Ellipticity 0.2412265E-01 Gb(Abramov) 0.2323080E+00 Vb(Abramov) -0.3562270E+00 Hb(Abramov) -0.1239190E+00 Ex_ueg -0.7333848E-01 Ec_ueg -0.1018673E-01 Delta_ex -0.4873114E-01 Delta_ec 0.1094721E-01 Delta_et -0.1499096E+00 Pxc 0.7199413E+01 Qxc -0.4451465E+01 3,-1 45 3 -1 -0.905251 1.390784 0.768822 Rho 0.1563361E+00 |GRAD(Rho)| 0.1219993E-15 GRAD(Rho)x 0.4336809E-16 GRAD(Rho)y -0.6245005E-16 GRAD(Rho)z 0.9540979E-16 Laplacian 0.3452773E+00 (-1/4)Del**2(Rho)) -0.8631932E-01 Diamond 0.7726060E+00 Metallicity 0.9054770E+01 Ellipticity 0.7467926E-01 Gb(Abramov) 0.1878131E+00 Vb(Abramov) -0.2893070E+00 Hb(Abramov) -0.1014938E+00 Ex_ueg -0.6220102E-01 Ec_ueg -0.8850344E-02 Delta_ex -0.3781078E-01 Delta_ec 0.9297370E-02 Delta_et -0.1259975E+00 Pxc 0.7028091E+01 Qxc -0.4066826E+01 3,-1 46 3 -1 0.095282 -1.242472 2.272910 Rho 0.2127864E-01 |GRAD(Rho)| 0.1741999E-13 GRAD(Rho)x -0.3735572E-14 GRAD(Rho)y -0.1401085E-13 GRAD(Rho)z 0.9653903E-14 Laplacian 0.8663818E-01 (-1/4)Del**2(Rho)) -0.2165955E-01 Diamond 0.1378228E-01 Metallicity 0.1299601E+01 Ellipticity 0.5791386E+00 Gb(Abramov) 0.1913116E-01 Vb(Abramov) -0.1660277E-01 Hb(Abramov) 0.2528386E-02 Ex_ueg -0.4354886E-02 Ec_ueg -0.9032391E-03 Delta_ex -0.5795975E-02 Delta_ec 0.2601050E-02 Delta_et -0.2168166E-01 Pxc 0.4821410E+01 Qxc -0.2228321E+01 3,-1 47 3 -1 0.025669 -3.445582 3.095237 Rho 0.2012420E+00 |GRAD(Rho)| 0.4942552E-14 GRAD(Rho)x -0.1830906E-14 GRAD(Rho)y 0.4181443E-14 GRAD(Rho)z -0.1895294E-14 Laplacian 0.7480551E+00 (-1/4)Del**2(Rho)) -0.1870138E+00 Diamond 0.2148920E+01 Metallicity 0.6366155E+01 Ellipticity 0.1356585E-01 Gb(Abramov) 0.3231023E+00 Vb(Abramov) -0.4591908E+00 Hb(Abramov) -0.1360885E+00 Ex_ueg -0.8709833E-01 Ec_ueg -0.1180117E-01 Delta_ex -0.8641355E-01 Delta_ec 0.1747687E-01 Delta_et -0.2400428E+00 Pxc 0.7380481E+01 Qxc -0.4944453E+01 3,-1 48 3 +1 0.405041 -1.215554 2.369809 Rho 0.2048176E-01 |GRAD(Rho)| 0.2012707E-14 GRAD(Rho)x 0.1598960E-14 GRAD(Rho)y -0.7589186E-15 GRAD(Rho)z 0.9583105E-15 Laplacian 0.8015400E-01 (-1/4)Del**2(Rho)) -0.2003850E-01 Diamond 0.7455296E-02 Metallicity 0.1318156E+01 Ellipticity -0.2303088E+01 Gb(Abramov) 0.1776131E-01 Vb(Abramov) -0.1548412E-01 Hb(Abramov) 0.2277190E-02 Ex_ueg -0.4138802E-02 Ec_ueg -0.8640353E-03 Delta_ex -0.4655519E-02 Delta_ec 0.1230120E-02 Delta_et -0.1038094E-01 Pxc 0.4790085E+01 Qxc -0.3784604E+01 3,+1 49 3 -1 0.024007 0.920003 -0.110317 Rho 0.1669571E+00 |GRAD(Rho)| 0.1634979E-13 GRAD(Rho)x -0.1007527E-13 GRAD(Rho)y -0.4790439E-14 GRAD(Rho)z 0.1195224E-13 Laplacian 0.4042088E+00 (-1/4)Del**2(Rho)) -0.1010522E+00 Diamond 0.9579226E+00 Metallicity 0.8630096E+01 Ellipticity 0.3304472E-01 Gb(Abramov) 0.2127165E+00 Vb(Abramov) -0.3243808E+00 Hb(Abramov) -0.1116643E+00 Ex_ueg -0.6789820E-01 Ec_ueg -0.9537708E-02 Delta_ex -0.4480209E-01 Delta_ec 0.1038844E-01 Delta_et -0.1413159E+00 Pxc 0.7118923E+01 Qxc -0.4312689E+01 3,-1 50 3 -1 0.163547 2.222836 -3.228351 Rho 0.2418992E+00 |GRAD(Rho)| 0.3242416E-15 GRAD(Rho)x 0.1441311E-16 GRAD(Rho)y -0.2498002E-15 GRAD(Rho)z -0.2062153E-15 Laplacian 0.8650031E+00 (-1/4)Del**2(Rho)) -0.2162508E+00 Diamond 0.3107307E+01 Metallicity 0.7481460E+01 Ellipticity 0.2092248E-01 Gb(Abramov) 0.4138124E+00 Vb(Abramov) -0.6113741E+00 Hb(Abramov) -0.1975617E+00 Ex_ueg -0.1113177E+00 Ec_ueg -0.1457050E-01 Delta_ex -0.1048248E+00 Delta_ec 0.1924145E-01 Delta_et -0.2673887E+00 Pxc 0.7639939E+01 Qxc -0.5447865E+01 3,-1 51 3 -1 0.334225 1.816288 -1.497293 Rho 0.8427733E-01 |GRAD(Rho)| 0.2184063E-15 GRAD(Rho)x 0.8376902E-16 GRAD(Rho)y 0.3015776E-16 GRAD(Rho)z 0.1994356E-15 Laplacian 0.3306172E+00 (-1/4)Del**2(Rho)) -0.8265429E-01 Diamond 0.3267456E+00 Metallicity 0.3376544E+01 Ellipticity 0.7741769E-01 Gb(Abramov) 0.1016172E+00 Vb(Abramov) -0.1205800E+00 Hb(Abramov) -0.1896288E-01 Ex_ueg -0.2728974E-01 Ec_ueg -0.4382921E-02 Delta_ex -0.3081087E-01 Delta_ec 0.9270423E-02 Delta_et -0.1108556E+00 Pxc 0.6226382E+01 Qxc -0.3323567E+01 3,-1 52 3 -1 -0.158190 3.438958 -2.363795 Rho 0.2383476E+00 |GRAD(Rho)| 0.1134098E-14 GRAD(Rho)x -0.2155123E-15 GRAD(Rho)y 0.1112825E-14 GRAD(Rho)z -0.3679172E-16 Laplacian 0.8652473E+00 (-1/4)Del**2(Rho)) -0.2163118E+00 Diamond 0.3039525E+01 Metallicity 0.7297222E+01 Ellipticity 0.2815690E-01 Gb(Abramov) 0.4072871E+00 Vb(Abramov) -0.5982624E+00 Hb(Abramov) -0.1909753E+00 Ex_ueg -0.1091439E+00 Ec_ueg -0.1432496E-01 Delta_ex -0.1043765E+00 Delta_ec 0.1919857E-01 Delta_et -0.2660681E+00 Pxc 0.7619140E+01 Qxc -0.5436681E+01 3,-1 53 3 +1 1.559883 1.855663 -1.074108 Rho 0.3485642E-01 |GRAD(Rho)| 0.1713660E-11 GRAD(Rho)x 0.1327635E-11 GRAD(Rho)y 0.7103350E-12 GRAD(Rho)z -0.8181932E-12 Laplacian 0.1401360E+00 (-1/4)Del**2(Rho)) -0.3503400E-01 Diamond 0.2366528E-01 Metallicity 0.1828948E+01 Ellipticity -0.2395086E+01 Gb(Abramov) 0.3403523E-01 Vb(Abramov) -0.3303646E-01 Hb(Abramov) 0.9987716E-03 Ex_ueg -0.8409343E-02 Ec_ueg -0.1596721E-02 Delta_ex -0.9163138E-02 Delta_ec 0.1716696E-02 Delta_et -0.1636274E-01 Pxc 0.5266632E+01 Qxc -0.5337658E+01 3,+1 54 3 +1 1.122489 1.011201 0.808534 Rho 0.1156803E-01 |GRAD(Rho)| 0.8361554E-17 GRAD(Rho)x -0.1426668E-17 GRAD(Rho)y -0.8733704E-18 GRAD(Rho)z 0.8192523E-17 Laplacian 0.4556855E-01 (-1/4)Del**2(Rho)) -0.1139214E-01 Diamond 0.1821284E-02 Metallicity 0.8947742E+00 Ellipticity -0.1569065E+01 Gb(Abramov) 0.9293658E-02 Vb(Abramov) -0.7195177E-02 Hb(Abramov) 0.2098481E-02 Ex_ueg -0.1932254E-02 Ec_ueg -0.4396645E-03 Delta_ex -0.2244119E-02 Delta_ec 0.6374526E-03 Delta_et -0.4701085E-02 Pxc 0.4394836E+01 Qxc -0.3520448E+01 3,+1 55 3 -1 1.722014 1.458101 -0.626385 Rho 0.4617313E-01 |GRAD(Rho)| 0.2762640E-15 GRAD(Rho)x 0.2684256E-15 GRAD(Rho)y 0.6202187E-16 GRAD(Rho)z 0.2056225E-16 Laplacian 0.1866913E+00 (-1/4)Del**2(Rho)) -0.4667284E-01 Diamond 0.8420236E-01 Metallicity 0.2193501E+01 Ellipticity 0.6582325E-01 Gb(Abramov) 0.4817805E-01 Vb(Abramov) -0.4968325E-01 Hb(Abramov) -0.1505208E-02 Ex_ueg -0.1223407E-01 Ec_ueg -0.2204457E-02 Delta_ex -0.1502803E-01 Delta_ec 0.5503706E-02 Delta_et -0.5682040E-01 Pxc 0.5549697E+01 Qxc -0.2730530E+01 3,-1 56 3 -1 0.835691 -2.097426 2.934674 Rho 0.1316438E+00 |GRAD(Rho)| 0.2524929E-15 GRAD(Rho)x 0.2213670E-15 GRAD(Rho)y 0.9990923E-16 GRAD(Rho)z -0.6904674E-16 Laplacian 0.5454945E+00 (-1/4)Del**2(Rho)) -0.1363736E+00 Diamond 0.9576882E+00 Metallicity 0.4303515E+01 Ellipticity 0.3156877E-01 Gb(Abramov) 0.1887301E+00 Vb(Abramov) -0.2410865E+00 Hb(Abramov) -0.5235645E-01 Ex_ueg -0.4945978E-01 Ec_ueg -0.7279022E-02 Delta_ex -0.5689731E-01 Delta_ec 0.1455661E-01 Delta_et -0.1905311E+00 Pxc 0.6794838E+01 Qxc -0.3908692E+01 3,-1 57 3 -1 1.275384 0.043154 2.208892 Rho 0.5070804E-01 |GRAD(Rho)| 0.6917850E-14 GRAD(Rho)x 0.6070006E-14 GRAD(Rho)y 0.3254568E-16 GRAD(Rho)z 0.3318224E-14 Laplacian 0.2259848E+00 (-1/4)Del**2(Rho)) -0.5649620E-01 Diamond 0.1258361E+00 Metallicity 0.2118338E+01 Ellipticity 0.4426737E-01 Gb(Abramov) 0.5761048E-01 Vb(Abramov) -0.5872475E-01 Hb(Abramov) -0.1114273E-02 Ex_ueg -0.1386184E-01 Ec_ueg -0.2454049E-02 Delta_ex -0.1905092E-01 Delta_ec 0.7417522E-02 Delta_et -0.7870683E-01 Pxc 0.5648558E+01 Qxc -0.2568367E+01 3,-1 58 3 -1 1.997322 -0.886852 2.887410 Rho 0.1291627E+00 |GRAD(Rho)| 0.4252170E-11 GRAD(Rho)x -0.3994268E-11 GRAD(Rho)y -0.1322547E-11 GRAD(Rho)z -0.6145299E-12 Laplacian 0.5276034E+00 (-1/4)Del**2(Rho)) -0.1319009E+00 Diamond 0.9139273E+00 Metallicity 0.4310563E+01 Ellipticity 0.2836802E-01 Gb(Abramov) 0.1826950E+00 Vb(Abramov) -0.2334892E+00 Hb(Abramov) -0.5079420E-01 Ex_ueg -0.4822080E-01 Ec_ueg -0.7123290E-02 Delta_ex -0.5488467E-01 Delta_ec 0.1432923E-01 Delta_et -0.1873021E+00 Pxc 0.6769457E+01 Qxc -0.3830258E+01 3,-1 59 3 -1 2.402130 2.299766 -1.249892 Rho 0.1433752E+00 |GRAD(Rho)| 0.7349986E-12 GRAD(Rho)x 0.3959715E-12 GRAD(Rho)y -0.3840404E-12 GRAD(Rho)z 0.4857391E-12 Laplacian 0.5534287E+00 (-1/4)Del**2(Rho)) -0.1383572E+00 Diamond 0.1067413E+01 Metallicity 0.4890368E+01 Ellipticity 0.5661302E-01 Gb(Abramov) 0.2050077E+00 Vb(Abramov) -0.2716582E+00 Hb(Abramov) -0.6665053E-01 Ex_ueg -0.5542220E-01 Ec_ueg -0.8020789E-02 Delta_ex -0.5883287E-01 Delta_ec 0.1429585E-01 Delta_et -0.1892898E+00 Pxc 0.6909819E+01 Qxc -0.4115382E+01 3,-1 60 3 -1 2.428581 0.834544 1.918454 Rho 0.9511896E-01 |GRAD(Rho)| 0.2108062E-13 GRAD(Rho)x 0.1579006E-13 GRAD(Rho)y -0.1197731E-13 GRAD(Rho)z 0.7184052E-14 Laplacian 0.4228891E+00 (-1/4)Del**2(Rho)) -0.1057223E+00 Diamond 0.5159194E+00 Metallicity 0.3229722E+01 Ellipticity 0.2372450E-01 Gb(Abramov) 0.1273905E+00 Vb(Abramov) -0.1490586E+00 Hb(Abramov) -0.2166817E-01 Ex_ueg -0.3206820E-01 Ec_ueg -0.5030337E-02 Delta_ex -0.4111595E-01 Delta_ec 0.1260075E-01 Delta_et -0.1557165E+00 Pxc 0.6374960E+01 Qxc -0.3262978E+01 3,-1 61 3 -1 2.286254 0.566600 3.516011 Rho 0.2097824E+00 |GRAD(Rho)| 0.5322850E-15 GRAD(Rho)x -0.1066448E-15 GRAD(Rho)y 0.3099734E-15 GRAD(Rho)z 0.4193694E-15 Laplacian 0.7609584E+00 (-1/4)Del**2(Rho)) -0.1902396E+00 Diamond 0.2307350E+01 Metallicity 0.6707087E+01 Ellipticity 0.1317186E-01 Gb(Abramov) 0.3394853E+00 Vb(Abramov) -0.4887311E+00 Hb(Abramov) -0.1492457E+00 Ex_ueg -0.9206130E-01 Ec_ueg -0.1237532E-01 Delta_ex -0.8890477E-01 Delta_ec 0.1768172E-01 Delta_et -0.2440067E+00 Pxc 0.7439103E+01 Qxc -0.5028060E+01 3,-1 62 3 -1 3.332159 -0.163583 2.643073 Rho 0.2059051E+00 |GRAD(Rho)| 0.1149693E-13 GRAD(Rho)x 0.2480438E-14 GRAD(Rho)y -0.6123276E-14 GRAD(Rho)z -0.9409167E-14 Laplacian 0.7717472E+00 (-1/4)Del**2(Rho)) -0.1929368E+00 Diamond 0.2276000E+01 Metallicity 0.6410863E+01 Ellipticity 0.1986077E-01 Gb(Abramov) 0.3347731E+00 Vb(Abramov) -0.4766094E+00 Hb(Abramov) -0.1418363E+00 Ex_ueg -0.8979961E-01 Ec_ueg -0.1211416E-01 Delta_ex -0.8965576E-01 Delta_ec 0.1788345E-01 Delta_et -0.2459405E+00 Pxc 0.7412782E+01 Qxc -0.5013337E+01 3,-1 63 3 -1 3.193285 0.932256 -0.901449 Rho 0.2379248E+00 |GRAD(Rho)| 0.6798647E-15 GRAD(Rho)x -0.3472971E-15 GRAD(Rho)y 0.4720616E-15 GRAD(Rho)z 0.3446137E-15 Laplacian 0.8533437E+00 (-1/4)Del**2(Rho)) -0.2133359E+00 Diamond 0.3006085E+01 Metallicity 0.7377153E+01 Ellipticity 0.4539305E-02 Gb(Abramov) 0.4045259E+00 Vb(Abramov) -0.5957159E+00 Hb(Abramov) -0.1911900E+00 Ex_ueg -0.1088858E+00 Ec_ueg -0.1429578E-01 Delta_ex -0.1029724E+00 Delta_ec 0.1908641E-01 Delta_et -0.2651152E+00 Pxc 0.7616642E+01 Qxc -0.5395065E+01 3,-1 64 3 -1 3.716749 2.283047 -0.500177 Rho 0.2336509E+00 |GRAD(Rho)| 0.2082619E-15 GRAD(Rho)x -0.1884343E-15 GRAD(Rho)y -0.8489303E-16 GRAD(Rho)z 0.2566510E-16 Laplacian 0.8652596E+00 (-1/4)Del**2(Rho)) -0.2163149E+00 Diamond 0.2949139E+01 Metallicity 0.7059045E+01 Ellipticity 0.1647355E-01 Gb(Abramov) 0.3987060E+00 Vb(Abramov) -0.5810972E+00 Hb(Abramov) -0.1823911E+00 Ex_ueg -0.1062858E+00 Ec_ueg -0.1400133E-01 Delta_ex -0.1037360E+00 Delta_ec 0.1912926E-01 Delta_et -0.2641234E+00 Pxc 0.7591122E+01 Qxc -0.5422899E+01 3,-1 65 3 -1 -1.177514 -2.681514 0.150272 Rho 0.1333136E+00 |GRAD(Rho)| 0.6492798E-15 GRAD(Rho)x 0.1761151E-15 GRAD(Rho)y 0.6210954E-16 GRAD(Rho)z 0.6218442E-15 Laplacian 0.5793061E+00 (-1/4)Del**2(Rho)) -0.1448265E+00 Diamond 0.1042490E+01 Metallicity 0.4138368E+01 Ellipticity 0.5424575E-02 Gb(Abramov) 0.1964419E+00 Vb(Abramov) -0.2480573E+00 Hb(Abramov) -0.5161539E-01 Ex_ueg -0.5029802E-01 Ec_ueg -0.7384060E-02 Delta_ex -0.6072327E-01 Delta_ec 0.1561906E-01 Delta_et -0.2052514E+00 Pxc 0.6811703E+01 Qxc -0.3887767E+01 3,-1 66 3 -1 -0.719324 -2.669403 -1.379294 Rho 0.2109993E+00 |GRAD(Rho)| 0.8197340E-15 GRAD(Rho)x -0.8182474E-15 GRAD(Rho)y 0.1989850E-16 GRAD(Rho)z 0.4515702E-16 Laplacian 0.7674118E+00 (-1/4)Del**2(Rho)) -0.1918530E+00 Diamond 0.2342949E+01 Metallicity 0.6715106E+01 Ellipticity 0.8457762E-02 Gb(Abramov) 0.3426208E+00 Vb(Abramov) -0.4933887E+00 Hb(Abramov) -0.1507679E+00 Ex_ueg -0.9277400E-01 Ec_ueg -0.1245746E-01 Delta_ex -0.8979063E-01 Delta_ec 0.1780068E-01 Delta_et -0.2457416E+00 Pxc 0.7447265E+01 Qxc -0.5044226E+01 3,-1 67 3 -1 -0.754098 -2.145462 3.404040 Rho 0.2027853E+00 |GRAD(Rho)| 0.7905593E-13 GRAD(Rho)x 0.5330784E-13 GRAD(Rho)y -0.3017226E-13 GRAD(Rho)z -0.4997749E-13 Laplacian 0.7461350E+00 (-1/4)Del**2(Rho)) -0.1865337E+00 Diamond 0.2167982E+01 Metallicity 0.6464323E+01 Ellipticity 0.9012189E-02 Gb(Abramov) 0.3253249E+00 Vb(Abramov) -0.4641160E+00 Hb(Abramov) -0.1387911E+00 Ex_ueg -0.8799005E-01 Ec_ueg -0.1190462E-01 Delta_ex -0.8639227E-01 Delta_ec 0.1745263E-01 Delta_et -0.2400559E+00 Pxc 0.7391251E+01 Qxc -0.4950100E+01 3,-1 68 3 -1 -0.143853 0.340024 1.123738 Rho 0.1959004E+00 |GRAD(Rho)| 0.1486111E-13 GRAD(Rho)x -0.7722989E-14 GRAD(Rho)y 0.5273559E-14 GRAD(Rho)z -0.1154979E-13 Laplacian 0.5286449E+00 (-1/4)Del**2(Rho)) -0.1321612E+00 Diamond 0.1485782E+01 Metallicity 0.8613398E+01 Ellipticity 0.1843061E-01 Gb(Abramov) 0.2778337E+00 Vb(Abramov) -0.4235062E+00 Hb(Abramov) -0.1456725E+00 Ex_ueg -0.8402955E-01 Ec_ueg -0.1144414E-01 Delta_ex -0.6075810E-01 Delta_ec 0.1263455E-01 Delta_et -0.1737980E+00 Pxc 0.7342585E+01 Qxc -0.4808887E+01 3,-1 69 3 -1 1.081583 2.647588 -2.079118 Rho 0.1381547E+00 |GRAD(Rho)| 0.5951790E-15 GRAD(Rho)x 0.5796145E-15 GRAD(Rho)y -0.6095249E-16 GRAD(Rho)z 0.1207056E-15 Laplacian 0.5289888E+00 (-1/4)Del**2(Rho)) -0.1322472E+00 Diamond 0.9849751E+00 Metallicity 0.4809606E+01 Ellipticity 0.5647623E-01 Gb(Abramov) 0.1941743E+00 Vb(Abramov) -0.2561014E+00 Hb(Abramov) -0.6192709E-01 Ex_ueg -0.5274800E-01 Ec_ueg -0.7689612E-02 Delta_ex -0.5583125E-01 Delta_ec 0.1397017E-01 Delta_et -0.1843111E+00 Pxc 0.6859644E+01 Qxc -0.3996461E+01 3,-1 70 3 -1 -0.834399 2.134647 -2.072067 Rho 0.1396911E+00 |GRAD(Rho)| 0.1059819E-15 GRAD(Rho)x -0.5746272E-16 GRAD(Rho)y -0.6790494E-16 GRAD(Rho)z 0.5761179E-16 Laplacian 0.5740688E+00 (-1/4)Del**2(Rho)) -0.1435172E+00 Diamond 0.1070392E+01 Metallicity 0.4514371E+01 Ellipticity 0.7879178E-02 Gb(Abramov) 0.2036598E+00 Vb(Abramov) -0.2638024E+00 Hb(Abramov) -0.6014258E-01 Ex_ueg -0.5353159E-01 Ec_ueg -0.7786899E-02 Delta_ex -0.6061129E-01 Delta_ec 0.1486968E-01 Delta_et -0.1960075E+00 Pxc 0.6874571E+01 Qxc -0.4076167E+01 3,-1 71 3 -1 -0.512334 -2.628184 1.846315 Rho 0.1324398E+00 |GRAD(Rho)| 0.3086802E-15 GRAD(Rho)x -0.5342406E-16 GRAD(Rho)y -0.6550275E-16 GRAD(Rho)z 0.2968817E-15 Laplacian 0.5813425E+00 (-1/4)Del**2(Rho)) -0.1453356E+00 Diamond 0.1031592E+01 Metallicity 0.4078919E+01 Ellipticity 0.1148410E-01 Gb(Abramov) 0.1956925E+00 Vb(Abramov) -0.2460493E+00 Hb(Abramov) -0.5035683E-01 Ex_ueg -0.4985892E-01 Ec_ueg -0.7329070E-02 Delta_ex -0.6076616E-01 Delta_ec 0.1556551E-01 Delta_et -0.2040781E+00 Pxc 0.6802899E+01 Qxc -0.3903898E+01 3,-1 72 3 -1 2.678537 1.636355 0.410984 Rho 0.1781196E+00 |GRAD(Rho)| 0.7938398E-15 GRAD(Rho)x -0.7636307E-15 GRAD(Rho)y -0.1873027E-15 GRAD(Rho)z 0.1093960E-15 Laplacian 0.7015560E+00 (-1/4)Del**2(Rho)) -0.1753890E+00 Diamond 0.1741868E+01 Metallicity 0.5538645E+01 Ellipticity 0.1264047E-01 Gb(Abramov) 0.2788289E+00 Vb(Abramov) -0.3822688E+00 Hb(Abramov) -0.1034399E+00 Ex_ueg -0.7401740E-01 Ec_ueg -0.1026726E-01 Delta_ex -0.7858333E-01 Delta_ec 0.1695650E-01 Delta_et -0.2303325E+00 Pxc 0.7209070E+01 Qxc -0.4634407E+01 3,-1 73 3 -1 -1.744753 2.408141 0.531054 Rho 0.3309596E+00 |GRAD(Rho)| 0.5695254E-15 GRAD(Rho)x -0.9699374E-17 GRAD(Rho)y -0.4595022E-15 GRAD(Rho)z -0.3363373E-15 Laplacian -0.1719919E+01 (-1/4)Del**2(Rho)) 0.4299797E+00 Diamond 0.6197837E+01 Metallicity -0.6344492E+01 Ellipticity 0.1724545E-01 Gb(Abramov) 0.1680140E+00 Vb(Abramov) -0.7660078E+00 Hb(Abramov) -0.5979938E+00 Ex_ueg -0.1690772E+00 Ec_ueg -0.2095432E-01 Delta_ex 0.1737628E+00 Delta_ec 0.5963178E-01 Delta_et -0.1436619E+01 Pxc 0.8068847E+01 Qxc 0.2913929E+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 34 35 36 56 46 67 71 47 58 50 51 69 52 70 34 63 55 72 59 64 39 66 41 42 65 33 35 31 36 57 60 61 62 68 44 49 45 40 73 1 1 1 1 1 2 3 3 3 3 3 5 6 6 6 6 6 8 8 8 8 8 9 9 9 9 11 11 11 11 13 14 15 16 16 16 2 13 24 26 28 11 4 15 21 22 23 9 7 15 20 21 27 10 12 14 18 26 10 14 19 23 13 20 25 29 17 17 17 17 23 30 1.964947 2.710817 1.809025 1.951656 1.811173 1.974446 1.741060 2.155784 1.957691 1.746819 1.941468 1.752699 1.747243 2.395894 1.850538 1.941084 1.753317 2.069866 1.793813 2.417251 1.805638 1.950792 1.872897 2.264763 1.748269 1.965757 2.330703 2.079846 1.796165 1.802724 1.674590 1.722915 1.746492 1.781908 2.981818 0.985576 1.965258 2.712891 1.809078 1.951698 1.811217 1.974838 1.741099 2.157410 1.958516 1.746832 1.941874 1.752711 1.747291 2.397752 1.850712 1.941582 1.753331 2.070322 1.793895 2.419865 1.805665 1.950866 1.873357 2.267126 1.748368 1.966324 2.333523 2.080115 1.796251 1.802737 1.674647 1.722983 1.746591 1.782458 3.247806 0.985854 25 31 23 23 23 25 23 26 23 25 23 25 22 27 23 24 22 27 23 28 23 24 27 30 26 27 27 25 23 23 21 24 25 26 37 19 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 Ta O W O O W O Ta W O Ta O O O O O As O O O O O O O O O O O O H 2.0663 -1.0805 2.3657 -0.7897 -0.8156 2.3874 -0.8245 2.0760 2.3279 -1.0138 2.0397 -0.9549 -0.9873 -1.0110 -1.0214 -0.7043 2.1525 -0.9721 -0.8174 -1.0215 -1.0172 -0.8011 -1.0547 -1.0076 -0.9616 -1.0753 -0.8332 -0.9956 -0.9613 0.3060 2.1306 1.9245 2.1193 1.9654 1.9598 2.1071 1.9644 2.1341 2.1257 1.9373 2.1453 1.9416 1.9532 1.9390 1.9307 1.8989 0.9026 1.9402 1.9628 1.9338 1.9373 1.9645 1.9275 1.9379 1.9407 1.9174 1.9591 1.9387 1.9394 0.5894 6.1251 5.1295 6.1261 4.7882 4.8221 6.1156 4.8253 6.1149 6.1293 5.0448 6.1243 4.9860 5.0004 5.0381 5.0555 4.7682 1.4188 5.0063 4.8199 5.0574 5.0468 4.8017 5.0962 5.0446 4.9941 5.1355 4.8406 5.0319 4.9961 0.1047 2.6477 0.0265 3.3624 0.0360 0.0337 3.3631 0.0348 2.6446 3.3902 0.0318 2.6605 0.0273 0.0337 0.0338 0.0352 0.0372 10.5261 0.0255 0.0347 0.0303 0.0331 0.0349 0.0310 0.0252 0.0268 0.0224 0.0336 0.0250 0.0258 0.0000 14.0303 0.0000 14.0265 0.0000 0.0000 14.0269 0.0000 14.0304 14.0268 0.0000 14.0302 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 21 22 23 24 25 26 27 28 29 30 Ta O W O O W O Ta W O Ta O O O O O As O O O O O O O O O O O O H 2.238144 -1.076687 2.427539 -0.834287 -0.870775 2.416795 -0.866507 2.252191 2.413172 -0.993759 2.258438 -1.027396 -1.051574 -1.060753 -1.063687 -0.595394 2.315779 -1.059865 -0.857818 -1.011334 -0.971176 -0.844854 -1.001745 -1.077404 -1.034655 -1.090601 -0.880279 -1.086911 -1.050350 0.085753 1.805143 -0.874704 1.913277 -0.716349 -0.770658 1.929276 -0.752800 1.819136 1.906575 -0.817539 1.843130 -0.951176 -0.776280 -0.799497 -0.791540 -0.723308 1.735995 -0.993618 -0.743500 -0.804804 -0.776164 -0.739288 -0.728903 -1.005391 -0.951214 -0.803668 -0.778289 -1.029526 -0.981884 0.357569 1.957293 -0.966662 2.027264 -0.724319 -0.773168 2.030681 -0.749335 1.977602 2.014521 -0.872165 1.963804 -0.972788 -0.853822 -0.901129 -0.868901 -0.739097 1.865778 -0.996666 -0.744827 -0.889980 -0.834981 -0.747509 -0.865207 -1.013633 -0.954569 -0.961532 -0.780971 -1.033595 -0.998191 0.406108 -8.46106418 20.39154174 -13.54229336 25.89977396 19.67127089 -53.46532264 -75.78850392 12.53190351 66.71029221 -32.20317440 -195.9457 238.4796 -34.2079 -236.2815 -33.7831 -261.7386 Jun19-2024 13:11:05 Nodes: 1 Procs: 1 Jun19-2024 13:11:08 Nodes: 1 Procs: 1 0 Jun19-2024 13:11:10 Nodes: 1 Procs: 1 Jun19-2024 13:11:12 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun19-2024 13:11:14 Nodes: 1 Procs: 1 Jun19-2024 13:11:16 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun19-2024 13:11:19 Nodes: 1 Procs: 1 Jun19-2024 13:11:21 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun19-2024 13:11:25 Nodes: 1 Procs: 1 Jun19-2024 13:11:26 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun19-2024 13:11:28 Nodes: 1 Procs: 5 *** (NO TITLE) *** -5 -9.48221173 -9.60836453 -9.61300901 -9.61663308 -9.61736974 -9.61782807 -9.61807190 -9.61824514 -9.61838635 -9.61865712 -9.61885783 -9.61914019 -9.61918046 -9.61944371 -9.61963151 -9.61971952 -9.61974533 -9.61976539 -9.61977187 -9.61975402 -9.61974596 -9.61971098 -9.61964714 -9.61959411 -9.61950105 -9.61954966 -9.61939449 -9.61945279 -9.61940336 -9.61930251 -9.61916158 -9.61857189 -9.61870205 -9.61879478 -9.61863098 -9.61858446 -9.61846576 -9.61863311 -9.61856465 -9.61853161 -9.61848661 -9.61868462 -9.61877951 -9.61889885 -9.61894192 -9.61897261 -9.61899526 -9.61900774 -9.61908754 -9.61903845 -9.61899299 -9.61893176 -9.61898165 -9.61889029 -9.61879980 -9.61868103 -9.61881946 -9.61871611 GEOMETRY CONVERGED