ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 13:14:54 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.70 0.03 1.67 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 13:14:54 Nodes: 1 Procs: 1 Jun19-2024 13:14:57 Nodes: 1 Procs: 1 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 13:14:58 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.34 0.06 2.23 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 13:14:54 Nodes: 1 Procs: 1 Jun19-2024 13:14:57 Nodes: 1 Procs: 1 0 Jun19-2024 13:14:58 Nodes: 1 Procs: 1 Jun19-2024 13:15:00 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 13:15:03 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 2.43 0.07 4.22 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 13:14:54 Nodes: 1 Procs: 1 Jun19-2024 13:14:57 Nodes: 1 Procs: 1 0 Jun19-2024 13:14:58 Nodes: 1 Procs: 1 Jun19-2024 13:15:00 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun19-2024 13:15:03 Nodes: 1 Procs: 1 Jun19-2024 13:15:07 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 13:15:10 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.90 0.05 1.71 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 13:14:54 Nodes: 1 Procs: 1 Jun19-2024 13:14:57 Nodes: 1 Procs: 1 0 Jun19-2024 13:14:58 Nodes: 1 Procs: 1 Jun19-2024 13:15:00 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun19-2024 13:15:03 Nodes: 1 Procs: 1 Jun19-2024 13:15:07 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun19-2024 13:15:10 Nodes: 1 Procs: 1 Jun19-2024 13:15:12 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 13:15:14 Hydrogen (TZP) c1-51 c1-51 c1-51 c1-51 c1-51 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 2.42 0.09 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 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 13:14:54 Nodes: 1 Procs: 1 Jun19-2024 13:14:57 Nodes: 1 Procs: 1 0 Jun19-2024 13:14:58 Nodes: 1 Procs: 1 Jun19-2024 13:15:00 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun19-2024 13:15:03 Nodes: 1 Procs: 1 Jun19-2024 13:15:07 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun19-2024 13:15:10 Nodes: 1 Procs: 1 Jun19-2024 13:15:12 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun19-2024 13:15:14 Nodes: 1 Procs: 1 Jun19-2024 13:15:16 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 13:15:21 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP TZP 2216.786699999999 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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.W ADF 2019.304 Jun19-2024 13:15:16 1 1 Tungsten TZP 4d t21.O ADF 2019.304 Jun19-2024 13:15:12 1 1 Oxygen TZP 1s t21.Ta ADF 2019.304 Jun19-2024 13:15:07 1 1 Tantalum TZP 4d t21.As ADF 2019.304 Jun19-2024 13:15:00 1 1 Arsenic TZP 3p t21.H ADF 2019.304 Jun19-2024 13:14:57 1 1 Hydrogen TZP 1 1 -12.95544412 0.34383842 0.00100000 F 0.08628596 0.00066667 F 0.34383842 0.08628596 0.23351481 0.01000000 F 0.06735984 0.00666667 F Cartesian 2216.786699999999 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3 -3 1.091060 -4.130269 3.307982 Rho 0.3193430E+03 3,-3 38 3 -3 -0.883376 3.785094 -0.568086 Rho 0.3882647E+07 3,-3 39 3 -3 2.184645 3.431423 1.818135 Rho 0.3882647E+07 3,-3 40 3 -3 -2.238642 0.945566 -2.087094 Rho 0.3882647E+07 3,-3 41 3 -3 -0.248687 0.662240 1.084168 Rho 0.4276097E+05 3,-3 42 3 -3 -2.463228 4.867838 1.107385 Rho 0.4685807E+00 3,-3 43 3 -3 -0.359498 0.865845 3.575461 Rho 0.4034326E+00 3,-3 44 3 +1 -1.219407 -0.102418 -0.165069 Rho 0.1062355E-01 |GRAD(Rho)| 0.4472635E-17 GRAD(Rho)x -0.1993399E-17 GRAD(Rho)y 0.3065068E-17 GRAD(Rho)z 0.2576079E-17 Laplacian 0.4112986E-01 (-1/4)Del**2(Rho)) -0.1028247E-01 Diamond 0.1397698E-02 Metallicity 0.8601462E+00 Ellipticity -0.1484554E+01 Gb(Abramov) 0.8329047E-02 Vb(Abramov) -0.6375629E-02 Hb(Abramov) 0.1953418E-02 Ex_ueg -0.1724824E-02 Ec_ueg -0.3964062E-03 Delta_ex -0.1959095E-02 Delta_ec 0.5356805E-03 Delta_et -0.3896646E-02 Pxc 0.4351153E+01 Qxc -0.3657209E+01 3,+1 45 3 +1 -0.582984 -0.678202 -1.417680 Rho 0.3854260E-02 |GRAD(Rho)| 0.3206825E-14 GRAD(Rho)x 0.7639559E-15 GRAD(Rho)y -0.3903189E-15 GRAD(Rho)z 0.3089943E-14 Laplacian 0.1501182E-01 (-1/4)Del**2(Rho)) -0.3752955E-02 Diamond 0.2111248E-03 Metallicity 0.4349255E+00 Ellipticity -0.1610693E+01 Gb(Abramov) 0.2774012E-02 Vb(Abramov) -0.1795070E-02 Hb(Abramov) 0.9789422E-03 Ex_ueg -0.4463132E-03 Ec_ueg -0.9794512E-04 Delta_ex -0.6636632E-03 Delta_ec 0.3890339E-03 Delta_et -0.1988051E-02 Pxc 0.4556768E+01 Qxc -0.1705926E+01 3,+1 46 3 -1 -1.369096 1.161561 -1.209418 Rho 0.4502106E-01 |GRAD(Rho)| 0.1471533E-14 GRAD(Rho)x 0.1319478E-15 GRAD(Rho)y 0.1206437E-14 GRAD(Rho)z -0.8321713E-15 Laplacian 0.1934397E+00 (-1/4)Del**2(Rho)) -0.4835993E-01 Diamond 0.8972471E-01 Metallicity 0.2029677E+01 Ellipticity 0.4221725E-01 Gb(Abramov) 0.4859913E-01 Vb(Abramov) -0.4883833E-01 Hb(Abramov) -0.2391976E-03 Ex_ueg -0.1182876E-01 Ec_ueg -0.2141563E-02 Delta_ex -0.1574187E-01 Delta_ec 0.6183850E-02 Delta_et -0.6351467E-01 Pxc 0.5523425E+01 Qxc -0.2545643E+01 3,-1 47 3 -1 -2.964667 0.842870 -2.699371 Rho 0.2216569E+00 |GRAD(Rho)| 0.6630560E-14 GRAD(Rho)x 0.5084691E-14 GRAD(Rho)y 0.8307157E-15 GRAD(Rho)z 0.4173745E-14 Laplacian 0.8307679E+00 (-1/4)Del**2(Rho)) -0.2076920E+00 Diamond 0.2650728E+01 Metallicity 0.6733933E+01 Ellipticity 0.6446736E-02 Gb(Abramov) 0.3715586E+00 Vb(Abramov) -0.5354253E+00 Hb(Abramov) -0.1638667E+00 Ex_ueg -0.9907407E-01 Ec_ueg -0.1318033E-01 Delta_ex -0.9820527E-01 Delta_ec 0.1857709E-01 Delta_et -0.2555995E+00 Pxc 0.7516813E+01 Qxc -0.5286364E+01 3,-1 48 3 -1 -2.631440 -1.762349 0.919118 Rho 0.2381968E+00 |GRAD(Rho)| 0.1094305E-10 GRAD(Rho)x -0.6416912E-11 GRAD(Rho)y 0.4199085E-11 GRAD(Rho)z 0.7806488E-11 Laplacian 0.9032455E+00 (-1/4)Del**2(Rho)) -0.2258114E+00 Diamond 0.3140826E+01 Metallicity 0.6982872E+01 Ellipticity 0.1174119E-01 Gb(Abramov) 0.4133429E+00 Vb(Abramov) -0.6008744E+00 Hb(Abramov) -0.1875315E+00 Ex_ueg -0.1090519E+00 Ec_ueg -0.1431456E-01 Delta_ex -0.1087823E+00 Delta_ec 0.1975968E-01 Delta_et -0.2725911E+00 Pxc 0.7618250E+01 Qxc -0.5505264E+01 3,-1 49 3 -1 -1.503178 -2.655263 1.017718 Rho 0.9661294E-01 |GRAD(Rho)| 0.5505006E-16 GRAD(Rho)x -0.2993076E-16 GRAD(Rho)y -0.1390828E-16 GRAD(Rho)z -0.4405927E-16 Laplacian 0.3749818E+00 (-1/4)Del**2(Rho)) -0.9374546E-01 Diamond 0.4524965E+00 Metallicity 0.3738193E+01 Ellipticity 0.1649972E-01 Gb(Abramov) 0.1209034E+00 Vb(Abramov) -0.1480614E+00 Hb(Abramov) -0.2715795E-01 Ex_ueg -0.3274151E-01 Ec_ueg -0.5120336E-02 Delta_ex -0.3634328E-01 Delta_ec 0.1069933E-01 Delta_et -0.1321802E+00 Pxc 0.6394407E+01 Qxc -0.3396781E+01 3,-1 50 3 -1 -2.581854 -2.849040 -0.093652 Rho 0.2370577E+00 |GRAD(Rho)| 0.4257305E-12 GRAD(Rho)x 0.2237360E-12 GRAD(Rho)y 0.3286372E-12 GRAD(Rho)z 0.1522703E-12 Laplacian 0.8765322E+00 (-1/4)Del**2(Rho)) -0.2191331E+00 Diamond 0.3042937E+01 Metallicity 0.7138421E+01 Ellipticity 0.2166881E-01 Gb(Abramov) 0.4067994E+00 Vb(Abramov) -0.5944657E+00 Hb(Abramov) -0.1876663E+00 Ex_ueg -0.1083571E+00 Ec_ueg -0.1423596E-01 Delta_ex -0.1055007E+00 Delta_ec 0.1932371E-01 Delta_et -0.2670696E+00 Pxc 0.7611504E+01 Qxc -0.5459649E+01 3,-1 51 3 -1 -2.261246 1.938765 -1.845257 Rho 0.1503215E+00 |GRAD(Rho)| 0.8433835E-16 GRAD(Rho)x -0.5914492E-16 GRAD(Rho)y -0.6006480E-16 GRAD(Rho)z 0.2656295E-17 Laplacian 0.5931967E+00 (-1/4)Del**2(Rho)) -0.1482992E+00 Diamond 0.1221610E+01 Metallicity 0.4936848E+01 Ellipticity 0.3847383E-01 Gb(Abramov) 0.2208879E+00 Vb(Abramov) -0.2934766E+00 Hb(Abramov) -0.7258869E-01 Ex_ueg -0.5903098E-01 Ec_ueg -0.8464100E-02 Delta_ex -0.6390019E-01 Delta_ec 0.1533362E-01 Delta_et -0.2048544E+00 Pxc 0.6974277E+01 Qxc -0.4167326E+01 3,-1 52 3 -1 -2.002724 -0.305602 1.687881 Rho 0.6781228E-02 |GRAD(Rho)| 0.3419070E-17 GRAD(Rho)x -0.1998167E-17 GRAD(Rho)y -0.2691341E-17 GRAD(Rho)z -0.6738373E-18 Laplacian 0.2407941E-01 (-1/4)Del**2(Rho)) -0.6019853E-02 Diamond 0.8957138E-03 Metallicity 0.6952609E+00 Ellipticity 0.3682692E+01 Gb(Abramov) 0.4710797E-02 Vb(Abramov) -0.3401740E-02 Hb(Abramov) 0.1309056E-02 Ex_ueg -0.9479734E-03 Ec_ueg -0.2243536E-03 Delta_ex -0.1302059E-02 Delta_ec 0.8129489E-03 Delta_et -0.4815590E-02 Pxc 0.4225353E+01 Qxc -0.1601649E+01 3,-1 53 3 -1 -2.284151 0.058669 -1.524144 Rho 0.1219182E+00 |GRAD(Rho)| 0.1595254E-13 GRAD(Rho)x -0.4232704E-14 GRAD(Rho)y -0.1502368E-13 GRAD(Rho)z 0.3294945E-14 Laplacian 0.5438017E+00 (-1/4)Del**2(Rho)) -0.1359504E+00 Diamond 0.8732941E+00 Metallicity 0.3798571E+01 Ellipticity 0.3187759E-01 Gb(Abramov) 0.1767032E+00 Vb(Abramov) -0.2174559E+00 Hb(Abramov) -0.4075274E-01 Ex_ueg -0.4464880E-01 Ec_ueg -0.6670936E-02 Delta_ex -0.5572423E-01 Delta_ec 0.1483910E-01 Delta_et -0.1918165E+00 Pxc 0.6693035E+01 Qxc -0.3755228E+01 3,-1 54 3 +1 -1.904424 -0.350429 1.587447 Rho 0.6768113E-02 |GRAD(Rho)| 0.5078593E-17 GRAD(Rho)x 0.1333749E-17 GRAD(Rho)y -0.4058631E-17 GRAD(Rho)z -0.2746039E-17 Laplacian 0.2369928E-01 (-1/4)Del**2(Rho)) -0.5924820E-02 Diamond 0.7432309E-03 Metallicity 0.7041374E+00 Ellipticity -0.5034998E+01 Gb(Abramov) 0.4645194E-02 Vb(Abramov) -0.3365569E-02 Hb(Abramov) 0.1279625E-02 Ex_ueg -0.9455298E-03 Ec_ueg -0.2237779E-03 Delta_ex -0.1196648E-02 Delta_ec 0.6494852E-03 Delta_et -0.3899256E-02 Pxc 0.4225305E+01 Qxc -0.1842456E+01 3,+1 55 3 +1 1.426813 2.466742 -0.292077 Rho 0.3575174E-02 |GRAD(Rho)| 0.4533959E-17 GRAD(Rho)x -0.3943465E-17 GRAD(Rho)y 0.1605860E-17 GRAD(Rho)z 0.1557911E-17 Laplacian 0.1403079E-01 (-1/4)Del**2(Rho)) -0.3507698E-02 Diamond 0.1600466E-03 Metallicity 0.4105439E+00 Ellipticity -0.1271882E+01 Gb(Abramov) 0.2578476E-02 Vb(Abramov) -0.1649254E-02 Hb(Abramov) 0.9292220E-03 Ex_ueg -0.4037519E-03 Ec_ueg -0.8612165E-04 Delta_ex -0.5845451E-03 Delta_ec 0.3160851E-03 Delta_et -0.1603609E-02 Pxc 0.4688158E+01 Qxc -0.1849328E+01 3,+1 56 3 -1 -2.390636 4.662075 1.061899 Rho 0.3378306E+00 |GRAD(Rho)| 0.1603935E-14 GRAD(Rho)x -0.1236771E-14 GRAD(Rho)y 0.7766445E-15 GRAD(Rho)z 0.6631963E-15 Laplacian -0.1719781E+01 (-1/4)Del**2(Rho)) 0.4299452E+00 Diamond 0.6334773E+01 Metallicity -0.6566062E+01 Ellipticity 0.5043975E-03 Gb(Abramov) 0.1838777E+00 Vb(Abramov) -0.7977005E+00 Hb(Abramov) -0.6138229E+00 Ex_ueg -0.1737735E+00 Ec_ueg -0.2146517E-01 Delta_ex 0.1752078E+00 Delta_ec 0.5952935E-01 Delta_et -0.1446638E+01 Pxc 0.8095606E+01 Qxc 0.2943217E+01 3,-1 57 3 -1 -0.137498 3.408355 -1.356040 Rho 0.7424566E-01 |GRAD(Rho)| 0.1608289E-10 GRAD(Rho)x 0.1044749E-10 GRAD(Rho)y -0.5271322E-11 GRAD(Rho)z -0.1103279E-10 Laplacian 0.3107852E+00 (-1/4)Del**2(Rho)) -0.7769631E-01 Diamond 0.2823321E+00 Metallicity 0.2908068E+01 Ellipticity 0.1862465E-01 Gb(Abramov) 0.8945523E-01 Vb(Abramov) -0.1012142E+00 Hb(Abramov) -0.1175892E-01 Ex_ueg -0.2304693E-01 Ec_ueg -0.3793491E-02 Delta_ex -0.2862124E-01 Delta_ec 0.9806799E-02 Delta_et -0.1146582E+00 Pxc 0.6075390E+01 Qxc -0.2918510E+01 3,-1 58 3 -1 -1.073499 -1.541816 0.497499 Rho 0.6216229E-01 |GRAD(Rho)| 0.1619757E-15 GRAD(Rho)x -0.1298332E-15 GRAD(Rho)y -0.8163365E-16 GRAD(Rho)z -0.5210947E-16 Laplacian 0.2402663E+00 (-1/4)Del**2(Rho)) -0.6006658E-01 Diamond 0.1621641E+00 Metallicity 0.2797683E+01 Ellipticity 0.1830435E-01 Gb(Abramov) 0.6805227E-01 Vb(Abramov) -0.7603795E-01 Hb(Abramov) -0.7985685E-02 Ex_ueg -0.1818672E-01 Ec_ueg -0.3097438E-02 Delta_ex -0.2084922E-01 Delta_ec 0.7055635E-02 Delta_et -0.7862604E-01 Pxc 0.5871537E+01 Qxc -0.2954974E+01 3,-1 59 3 -1 -1.616578 2.522227 1.535283 Rho 0.4173492E-02 |GRAD(Rho)| 0.7553947E-17 GRAD(Rho)x -0.3055766E-17 GRAD(Rho)y 0.5284122E-17 GRAD(Rho)z -0.4449996E-17 Laplacian 0.1535584E-01 (-1/4)Del**2(Rho)) -0.3838961E-02 Diamond 0.3850834E-03 Metallicity 0.4854809E+00 Ellipticity 0.7107832E+00 Gb(Abramov) 0.2869931E-02 Vb(Abramov) -0.1900901E-02 Hb(Abramov) 0.9690300E-03 Ex_ueg -0.4962698E-03 Ec_ueg -0.1115201E-03 Delta_ex -0.8607508E-03 Delta_ec 0.7032825E-03 Delta_et -0.3527064E-02 Pxc 0.4450050E+01 Qxc -0.1223905E+01 3,-1 60 3 -1 -2.205775 -1.378300 -0.433871 Rho 0.1509479E+00 |GRAD(Rho)| 0.6012319E-09 GRAD(Rho)x -0.7595667E-10 GRAD(Rho)y 0.4408393E-09 GRAD(Rho)z -0.4017101E-09 Laplacian 0.6221208E+00 (-1/4)Del**2(Rho)) -0.1555302E+00 Diamond 0.1277620E+01 Metallicity 0.4740055E+01 Ellipticity 0.2753719E-01 Gb(Abramov) 0.2265571E+00 Vb(Abramov) -0.2975840E+00 Hb(Abramov) -0.7102688E-01 Ex_ueg -0.5935915E-01 Ec_ueg -0.8504218E-02 Delta_ex -0.6698576E-01 Delta_ec 0.1588898E-01 Delta_et -0.2119989E+00 Pxc 0.6979965E+01 Qxc -0.4215862E+01 3,-1 61 3 +1 -1.281662 2.329370 -0.914992 Rho 0.2840859E-01 |GRAD(Rho)| 0.4525789E-13 GRAD(Rho)x 0.4397488E-13 GRAD(Rho)y -0.7749122E-14 GRAD(Rho)z 0.7378216E-14 Laplacian 0.1082176E+00 (-1/4)Del**2(Rho)) -0.2705441E-01 Diamond 0.1528275E-01 Metallicity 0.1684217E+01 Ellipticity -0.3044277E+01 Gb(Abramov) 0.2563052E-01 Vb(Abramov) -0.2420663E-01 Hb(Abramov) 0.1423888E-02 Ex_ueg -0.6402035E-02 Ec_ueg -0.1261817E-02 Delta_ex -0.6819149E-02 Delta_ec 0.1575494E-02 Delta_et -0.1437926E-01 Pxc 0.5073665E+01 Qxc -0.4328260E+01 3,+1 62 3 +1 -1.371932 2.476382 1.215113 Rho 0.4005202E-02 |GRAD(Rho)| 0.5923049E-16 GRAD(Rho)x 0.3819741E-16 GRAD(Rho)y -0.2205036E-16 GRAD(Rho)z -0.3953467E-16 Laplacian 0.1484227E-01 (-1/4)Del**2(Rho)) -0.3710568E-02 Diamond 0.2272687E-03 Metallicity 0.4689790E+00 Ellipticity -0.1996177E+01 Gb(Abramov) 0.2763742E-02 Vb(Abramov) -0.1816916E-02 Hb(Abramov) 0.9468263E-03 Ex_ueg -0.4697689E-03 Ec_ueg -0.1043570E-03 Delta_ex -0.6705237E-03 Delta_ec 0.4012857E-03 Delta_et -0.2065759E-02 Pxc 0.4501555E+01 Qxc -0.1670938E+01 3,+1 63 3 -1 -1.621606 3.256779 -1.136982 Rho 0.1141814E+00 |GRAD(Rho)| 0.2177479E-15 GRAD(Rho)x -0.4743385E-18 GRAD(Rho)y 0.7840137E-17 GRAD(Rho)z 0.2176062E-15 Laplacian 0.4583029E+00 (-1/4)Del**2(Rho)) -0.1145757E+00 Diamond 0.6884726E+00 Metallicity 0.4040666E+01 Ellipticity 0.1469305E-01 Gb(Abramov) 0.1535442E+00 Vb(Abramov) -0.1925126E+00 Hb(Abramov) -0.3896846E-01 Ex_ueg -0.4091152E-01 Ec_ueg -0.6191844E-02 Delta_ex -0.4635866E-01 Delta_ec 0.1290817E-01 Delta_et -0.1652051E+00 Pxc 0.6607325E+01 Qxc -0.3591422E+01 3,-1 64 3 -1 -1.405493 0.938386 -2.669523 Rho 0.1533208E+00 |GRAD(Rho)| 0.1100195E-12 GRAD(Rho)x -0.8563744E-13 GRAD(Rho)y -0.4764754E-14 GRAD(Rho)z 0.6890435E-13 Laplacian 0.6071018E+00 (-1/4)Del**2(Rho)) -0.1517754E+00 Diamond 0.1295305E+01 Metallicity 0.4985247E+01 Ellipticity 0.3806759E-01 Gb(Abramov) 0.2272900E+00 Vb(Abramov) -0.3028045E+00 Hb(Abramov) -0.7551453E-01 Ex_ueg -0.6060657E-01 Ec_ueg -0.8656429E-02 Delta_ex -0.6586119E-01 Delta_ec 0.1587642E-01 Delta_et -0.2133080E+00 Pxc 0.7001336E+01 Qxc -0.4148365E+01 3,-1 65 3 +1 0.303276 -0.090186 -0.695273 Rho 0.6801307E-02 |GRAD(Rho)| 0.9646943E-11 GRAD(Rho)x -0.1989515E-11 GRAD(Rho)y -0.5555992E-11 GRAD(Rho)z 0.7631271E-11 Laplacian 0.2617376E-01 (-1/4)Del**2(Rho)) -0.6543439E-02 Diamond 0.5160200E-03 Metallicity 0.6427880E+00 Ellipticity -0.1384772E+01 Gb(Abramov) 0.5063300E-02 Vb(Abramov) -0.3583161E-02 Hb(Abramov) 0.1480139E-02 Ex_ueg -0.9517179E-03 Ec_ueg -0.2252354E-03 Delta_ex -0.1131815E-02 Delta_ec 0.3760317E-03 Delta_et -0.2411914E-02 Pxc 0.4225437E+01 Qxc -0.3009892E+01 3,+1 66 3 +1 1.164716 1.197000 -0.210110 Rho 0.6992876E-02 |GRAD(Rho)| 0.9904938E-17 GRAD(Rho)x 0.7236403E-17 GRAD(Rho)y 0.4819795E-18 GRAD(Rho)z -0.6746106E-17 Laplacian 0.2711259E-01 (-1/4)Del**2(Rho)) -0.6778148E-02 Diamond 0.5530742E-03 Metallicity 0.6499329E+00 Ellipticity -0.1384142E+01 Gb(Abramov) 0.5252989E-02 Vb(Abramov) -0.3727830E-02 Hb(Abramov) 0.1525159E-02 Ex_ueg -0.9876267E-03 Ec_ueg -0.2336574E-03 Delta_ex -0.1179291E-02 Delta_ec 0.3873903E-03 Delta_et -0.2504709E-02 Pxc 0.4226816E+01 Qxc -0.3044193E+01 3,+1 67 3 -1 -1.555410 3.905277 0.213916 Rho 0.1365739E+00 |GRAD(Rho)| 0.2865136E-15 GRAD(Rho)x -0.2104979E-15 GRAD(Rho)y 0.3315287E-16 GRAD(Rho)z 0.1915243E-15 Laplacian 0.5403460E+00 (-1/4)Del**2(Rho)) -0.1350865E+00 Diamond 0.1026155E+01 Metallicity 0.4619063E+01 Ellipticity 0.9407395E-01 Gb(Abramov) 0.1940532E+00 Vb(Abramov) -0.2530198E+00 Hb(Abramov) -0.5896667E-01 Ex_ueg -0.5194477E-01 Ec_ueg -0.7589669E-02 Delta_ex -0.5725346E-01 Delta_ec 0.1499176E-01 Delta_et -0.1987726E+00 Pxc 0.6844142E+01 Qxc -0.3818995E+01 3,-1 68 3 -1 -0.892967 4.665576 -0.930477 Rho 0.2266915E+00 |GRAD(Rho)| 0.1015794E-15 GRAD(Rho)x -0.3945479E-17 GRAD(Rho)y 0.8988036E-16 GRAD(Rho)z -0.4716279E-16 Laplacian 0.8417124E+00 (-1/4)Del**2(Rho)) -0.2104281E+00 Diamond 0.2785148E+01 Metallicity 0.6899877E+01 Ellipticity 0.1426804E-02 Gb(Abramov) 0.3822734E+00 Vb(Abramov) -0.5541187E+00 Hb(Abramov) -0.1718453E+00 Ex_ueg -0.1020858E+00 Ec_ueg -0.1352399E-01 Delta_ex -0.1002299E+00 Delta_ec 0.1896613E-01 Delta_et -0.2623338E+00 Pxc 0.7548499E+01 Qxc -0.5284676E+01 3,-1 69 3 +3 -0.522049 -0.525374 -1.211427 Rho 0.3811302E-02 |GRAD(Rho)| 0.2883204E-15 GRAD(Rho)x 0.2335656E-16 GRAD(Rho)y 0.1785363E-15 GRAD(Rho)z 0.2251842E-15 Laplacian 0.1502873E-01 (-1/4)Del**2(Rho)) -0.3757182E-02 Diamond 0.1421340E-03 Metallicity 0.4263961E+00 Ellipticity -0.4942817E+00 Gb(Abramov) 0.2771796E-02 Vb(Abramov) -0.1786410E-02 Hb(Abramov) 0.9853860E-03 Ex_ueg -0.4396930E-03 Ec_ueg -0.9612251E-04 Delta_ex -0.5748301E-03 Delta_ec 0.2321656E-03 Delta_et -0.1261402E-02 Pxc 0.4574298E+01 Qxc -0.2475948E+01 3,+3 70 3 -1 -0.714448 2.551563 -0.458797 Rho 0.4533474E-01 |GRAD(Rho)| 0.1456724E-15 GRAD(Rho)x -0.2651340E-16 GRAD(Rho)y 0.1429283E-15 GRAD(Rho)z -0.9433194E-17 Laplacian 0.1880189E+00 (-1/4)Del**2(Rho)) -0.4700474E-01 Diamond 0.8835979E-01 Metallicity 0.2112500E+01 Ellipticity 0.4140892E-01 Gb(Abramov) 0.4788608E-01 Vb(Abramov) -0.4876741E-01 Hb(Abramov) -0.8813393E-03 Ex_ueg -0.1193878E-01 Ec_ueg -0.2158666E-02 Delta_ex -0.1534279E-01 Delta_ec 0.6038618E-02 Delta_et -0.6214472E-01 Pxc 0.5530628E+01 Qxc -0.2540778E+01 3,-1 71 3 +1 -0.463004 -2.097420 1.278098 Rho 0.3080180E-01 |GRAD(Rho)| 0.9302833E-15 GRAD(Rho)x 0.1793608E-15 GRAD(Rho)y -0.8136743E-15 GRAD(Rho)z 0.4137522E-15 Laplacian 0.1279865E+00 (-1/4)Del**2(Rho)) -0.3199662E-01 Diamond 0.2459937E-01 Metallicity 0.1629580E+01 Ellipticity -0.2633316E+02 Gb(Abramov) 0.3002126E-01 Vb(Abramov) -0.2804589E-01 Hb(Abramov) 0.1975362E-02 Ex_ueg -0.7131044E-02 Ec_ueg -0.1385039E-02 Delta_ex -0.8607269E-02 Delta_ec 0.2507126E-02 Delta_et -0.2324612E-01 Pxc 0.5148625E+01 Qxc -0.3433122E+01 3,+1 72 3 +1 1.382524 -0.304882 0.595334 Rho 0.7995840E-02 |GRAD(Rho)| 0.1108683E-16 GRAD(Rho)x -0.9402377E-17 GRAD(Rho)y -0.4192085E-17 GRAD(Rho)z 0.4115761E-17 Laplacian 0.3223119E-01 (-1/4)Del**2(Rho)) -0.8057797E-02 Diamond 0.7651136E-03 Metallicity 0.6835606E+00 Ellipticity -0.1363252E+01 Gb(Abramov) 0.6289863E-02 Vb(Abramov) -0.4521930E-02 Hb(Abramov) 0.1767934E-02 Ex_ueg -0.1180875E-02 Ec_ueg -0.2780299E-03 Delta_ex -0.1437708E-02 Delta_ec 0.4393962E-03 Delta_et -0.2959137E-02 Pxc 0.4247294E+01 Qxc -0.3272008E+01 3,+1 73 3 +1 2.157365 -0.931239 1.546605 Rho 0.4991166E-02 |GRAD(Rho)| 0.2294172E-15 GRAD(Rho)x 0.1354808E-15 GRAD(Rho)y 0.1707260E-15 GRAD(Rho)z 0.7162275E-16 Laplacian 0.2065961E-01 (-1/4)Del**2(Rho)) -0.5164903E-02 Diamond 0.4093299E-03 Metallicity 0.4862143E+00 Ellipticity -0.1735844E+01 Gb(Abramov) 0.3861811E-02 Vb(Abramov) -0.2558718E-02 Hb(Abramov) 0.1303093E-02 Ex_ueg -0.6299718E-03 Ec_ueg -0.1465327E-03 Delta_ex -0.9604529E-03 Delta_ec 0.5320540E-03 Delta_et -0.2935886E-02 Pxc 0.4299190E+01 Qxc -0.1805179E+01 3,+1 74 3 -1 -0.185659 -0.158810 0.914689 Rho 0.1656849E+00 |GRAD(Rho)| 0.7328553E-12 GRAD(Rho)x -0.1015830E-12 GRAD(Rho)y 0.7115177E-12 GRAD(Rho)z 0.1431797E-12 Laplacian 0.4096229E+00 (-1/4)Del**2(Rho)) -0.1024057E+00 Diamond 0.9559495E+00 Metallicity 0.8408147E+01 Ellipticity 0.1045702E-01 Gb(Abramov) 0.2117776E+00 Vb(Abramov) -0.3211494E+00 Hb(Abramov) -0.1093718E+00 Ex_ueg -0.6720922E-01 Ec_ueg -0.9455018E-02 Delta_ex -0.4526470E-01 Delta_ec 0.1045554E-01 Delta_et -0.1418500E+00 Pxc 0.7108312E+01 Qxc -0.4329256E+01 3,-1 75 3 +3 1.155122 0.210640 -0.331910 Rho 0.4164665E-02 |GRAD(Rho)| 0.6670590E-12 GRAD(Rho)x 0.4584900E-12 GRAD(Rho)y 0.3876284E-12 GRAD(Rho)z -0.2906869E-12 Laplacian 0.1635872E-01 (-1/4)Del**2(Rho)) -0.4089681E-02 Diamond 0.9724553E-04 Metallicity 0.4541128E+00 Ellipticity -0.4087356E-01 Gb(Abramov) 0.3035983E-02 Vb(Abramov) -0.1982286E-02 Hb(Abramov) 0.1053698E-02 Ex_ueg -0.4948707E-03 Ec_ueg -0.1111439E-03 Delta_ex -0.5471868E-03 Delta_ec 0.8956287E-04 Delta_et -0.6351934E-03 Pxc 0.4452521E+01 Qxc -0.6109528E+01 3,+3 76 3 +3 1.707508 -0.754075 1.381838 Rho 0.4656784E-02 |GRAD(Rho)| 0.1440990E-17 GRAD(Rho)x -0.1378939E-17 GRAD(Rho)y -0.3929064E-18 GRAD(Rho)z -0.1435436E-18 Laplacian 0.1921384E-01 (-1/4)Del**2(Rho)) -0.4803460E-02 Diamond 0.1872240E-03 Metallicity 0.4657388E+00 Ellipticity -0.4138575E+00 Gb(Abramov) 0.3575166E-02 Vb(Abramov) -0.2346872E-02 Hb(Abramov) 0.1228294E-02 Ex_ueg -0.5743366E-03 Ec_ueg -0.1321728E-03 Delta_ex -0.7177415E-03 Delta_ec 0.2040170E-03 Delta_et -0.1247854E-02 Pxc 0.4345345E+01 Qxc -0.3518048E+01 3,+3 77 3 +3 1.323844 2.340716 -0.225163 Rho 0.3563348E-02 |GRAD(Rho)| 0.5323023E-17 GRAD(Rho)x -0.7312326E-18 GRAD(Rho)y 0.3984254E-17 GRAD(Rho)z 0.3453346E-17 Laplacian 0.1408141E-01 (-1/4)Del**2(Rho)) -0.3520353E-02 Diamond 0.1274926E-03 Metallicity 0.4068153E+00 Ellipticity -0.7098973E+00 Gb(Abramov) 0.2585591E-02 Vb(Abramov) -0.1650829E-02 Hb(Abramov) 0.9347620E-03 Ex_ueg -0.4019722E-03 Ec_ueg -0.8562155E-04 Delta_ex -0.5389685E-03 Delta_ec 0.2327986E-03 Delta_et -0.1228777E-02 Pxc 0.4694755E+01 Qxc -0.2315171E+01 3,+3 78 3 -1 -0.063692 3.787651 0.113064 Rho 0.1145394E+00 |GRAD(Rho)| 0.2650044E-15 GRAD(Rho)x -0.2034234E-16 GRAD(Rho)y -0.2590820E-15 GRAD(Rho)z -0.5186552E-16 Laplacian 0.4913905E+00 (-1/4)Del**2(Rho)) -0.1228476E+00 Diamond 0.7467416E+00 Metallicity 0.3788303E+01 Ellipticity 0.4919162E-01 Gb(Abramov) 0.1594624E+00 Vb(Abramov) -0.1960773E+00 Hb(Abramov) -0.3661481E-01 Ex_ueg -0.4108265E-01 Ec_ueg -0.6213920E-02 Delta_ex -0.4982458E-01 Delta_ec 0.1397752E-01 Delta_et -0.1792129E+00 Pxc 0.6611390E+01 Qxc -0.3564623E+01 3,-1 79 3 +1 -0.520226 -1.934358 -0.095773 Rho 0.2805568E-01 |GRAD(Rho)| 0.1004288E-15 GRAD(Rho)x -0.8899745E-16 GRAD(Rho)y 0.5546090E-17 GRAD(Rho)z 0.4620218E-16 Laplacian 0.1083464E+00 (-1/4)Del**2(Rho)) -0.2708660E-01 Diamond 0.1531290E-01 Metallicity 0.1647530E+01 Ellipticity -0.3020866E+01 Gb(Abramov) 0.2549539E-01 Vb(Abramov) -0.2390419E-01 Hb(Abramov) 0.1591203E-02 Ex_ueg -0.6296212E-02 Ec_ueg -0.1243760E-02 Delta_ex -0.6829368E-02 Delta_ec 0.1622951E-02 Delta_et -0.1476322E-01 Pxc 0.5062241E+01 Qxc -0.4207993E+01 3,+1 80 3 +1 -0.172800 2.484332 -1.089878 Rho 0.2392575E-01 |GRAD(Rho)| 0.2729422E-13 GRAD(Rho)x -0.1139503E-13 GRAD(Rho)y 0.2364667E-13 GRAD(Rho)z 0.7480826E-14 Laplacian 0.8936854E-01 (-1/4)Del**2(Rho)) -0.2234214E-01 Diamond 0.9774788E-02 Metallicity 0.1531808E+01 Ellipticity -0.2515119E+01 Gb(Abramov) 0.2059873E-01 Vb(Abramov) -0.1885533E-01 Hb(Abramov) 0.1743402E-02 Ex_ueg -0.5091812E-02 Ec_ueg -0.1034781E-02 Delta_ex -0.5352101E-02 Delta_ec 0.1264044E-02 Delta_et -0.1110452E-01 Pxc 0.4920668E+01 Qxc -0.4234109E+01 3,+1 81 3 +1 0.350536 2.268179 0.736135 Rho 0.9940908E-02 |GRAD(Rho)| 0.4090320E-12 GRAD(Rho)x 0.1832098E-12 GRAD(Rho)y 0.3393157E-12 GRAD(Rho)z -0.1364045E-12 Laplacian 0.3753667E-01 (-1/4)Del**2(Rho)) -0.9384168E-02 Diamond 0.1213659E-02 Metallicity 0.8437248E+00 Ellipticity -0.1538795E+01 Gb(Abramov) 0.7575721E-02 Vb(Abramov) -0.5767275E-02 Hb(Abramov) 0.1808447E-02 Ex_ueg -0.1578652E-02 Ec_ueg -0.3653685E-03 Delta_ex -0.1775440E-02 Delta_ec 0.5212823E-03 Delta_et -0.3702855E-02 Pxc 0.4320712E+01 Qxc -0.3405908E+01 3,+1 82 3 +1 -0.477413 1.191584 -1.776563 Rho 0.2093367E-01 |GRAD(Rho)| 0.2726060E-15 GRAD(Rho)x 0.1263686E-15 GRAD(Rho)y -0.2339041E-15 GRAD(Rho)z 0.6028196E-16 Laplacian 0.7137853E-01 (-1/4)Del**2(Rho)) -0.1784463E-01 Diamond 0.6448429E-02 Metallicity 0.1535045E+01 Ellipticity -0.2814610E+01 Gb(Abramov) 0.1646181E-01 Vb(Abramov) -0.1507898E-01 Hb(Abramov) 0.1382824E-02 Ex_ueg -0.4261007E-02 Ec_ueg -0.8862448E-03 Delta_ex -0.4116014E-02 Delta_ec 0.9988413E-03 Delta_et -0.8510928E-02 Pxc 0.4807934E+01 Qxc -0.4120789E+01 3,+1 83 3 -1 0.287684 -1.891580 1.468045 Rho 0.3988596E-01 |GRAD(Rho)| 0.8843972E-16 GRAD(Rho)x -0.1300418E-16 GRAD(Rho)y 0.5677365E-16 GRAD(Rho)z -0.6655244E-16 Laplacian 0.1538858E+00 (-1/4)Del**2(Rho)) -0.3847145E-01 Diamond 0.5459795E-01 Metallicity 0.2085041E+01 Ellipticity 0.1032142E+00 Gb(Abramov) 0.3901673E-01 Vb(Abramov) -0.3956201E-01 Hb(Abramov) -0.5452759E-03 Ex_ueg -0.1006495E-01 Ec_ueg -0.1863952E-02 Delta_ex -0.1181003E-01 Delta_ec 0.4303888E-02 Delta_et -0.4270773E-01 Pxc 0.5399793E+01 Qxc -0.2744038E+01 3,-1 84 3 -1 -0.208512 -2.994341 1.947329 Rho 0.1807874E+00 |GRAD(Rho)| 0.1469639E-15 GRAD(Rho)x -0.4862647E-16 GRAD(Rho)y -0.4077278E-16 GRAD(Rho)z -0.1325573E-15 Laplacian 0.6913351E+00 (-1/4)Del**2(Rho)) -0.1728338E+00 Diamond 0.1754024E+01 Metallicity 0.5761534E+01 Ellipticity 0.6133163E-01 Gb(Abramov) 0.2811871E+00 Vb(Abramov) -0.3895405E+00 Hb(Abramov) -0.1083534E+00 Ex_ueg -0.7549924E-01 Ec_ueg -0.1044269E-01 Delta_ex -0.7778023E-01 Delta_ec 0.1673577E-01 Delta_et -0.2279633E+00 Pxc 0.7229863E+01 Qxc -0.4647545E+01 3,-1 85 3 -1 -0.188773 0.836868 3.728240 Rho 0.2810332E+00 |GRAD(Rho)| 0.3233014E-15 GRAD(Rho)x 0.3032827E-15 GRAD(Rho)y -0.1007716E-15 GRAD(Rho)z 0.4887190E-16 Laplacian -0.1302422E+01 (-1/4)Del**2(Rho)) 0.3256055E+00 Diamond 0.4261493E+01 Metallicity -0.6379564E+01 Ellipticity 0.1810884E-02 Gb(Abramov) 0.1291332E+00 Vb(Abramov) -0.5838718E+00 Hb(Abramov) -0.4547386E+00 Ex_ueg -0.1359550E+00 Ec_ueg -0.1732172E-01 Delta_ex 0.1216367E+00 Delta_ec 0.4830772E-01 Delta_et -0.1077499E+01 Pxc 0.7848819E+01 Qxc 0.2517955E+01 3,-1 86 3 -1 -0.755545 0.838471 1.691911 Rho 0.1995244E+00 |GRAD(Rho)| 0.5655438E-15 GRAD(Rho)x -0.5030698E-15 GRAD(Rho)y 0.1196959E-15 GRAD(Rho)z 0.2289835E-15 Laplacian 0.5385321E+00 (-1/4)Del**2(Rho)) -0.1346330E+00 Diamond 0.1495067E+01 Metallicity 0.8717560E+01 Ellipticity 0.1860360E-01 Gb(Abramov) 0.2853673E+00 Vb(Abramov) -0.4361015E+00 Hb(Abramov) -0.1507342E+00 Ex_ueg -0.8610858E-01 Ec_ueg -0.1168619E-01 Delta_ex -0.6182806E-01 Delta_ec 0.1217238E-01 Delta_et -0.1655559E+00 Pxc 0.7368402E+01 Qxc -0.5079372E+01 3,-1 87 3 -1 0.528856 0.887818 1.291075 Rho 0.1686155E+00 |GRAD(Rho)| 0.1841464E-15 GRAD(Rho)x -0.1457168E-15 GRAD(Rho)y 0.3035766E-16 GRAD(Rho)z -0.1084202E-15 Laplacian 0.4355662E+00 (-1/4)Del**2(Rho)) -0.1088916E+00 Diamond 0.1038168E+01 Metallicity 0.8141819E+01 Ellipticity 0.8018884E-02 Gb(Abramov) 0.2203569E+00 Vb(Abramov) -0.3318223E+00 Hb(Abramov) -0.1114654E+00 Ex_ueg -0.6879894E-01 Ec_ueg -0.9645638E-02 Delta_ex -0.4834147E-01 Delta_ec 0.1106918E-01 Delta_et -0.1505147E+00 Pxc 0.7132648E+01 Qxc -0.4367214E+01 3,-1 88 3 +1 0.398655 0.845360 2.712598 Rho 0.1330153E-01 |GRAD(Rho)| 0.2718357E-12 GRAD(Rho)x 0.2344209E-12 GRAD(Rho)y -0.4521740E-13 GRAD(Rho)z 0.1299879E-12 Laplacian 0.5370809E-01 (-1/4)Del**2(Rho)) -0.1342702E-01 Diamond 0.2351212E-02 Metallicity 0.9580972E+00 Ellipticity -0.1473107E+01 Gb(Abramov) 0.1109541E-01 Vb(Abramov) -0.8763806E-02 Hb(Abramov) 0.2331609E-02 Ex_ueg -0.2327666E-02 Ec_ueg -0.5199808E-03 Delta_ex -0.2680837E-02 Delta_ec 0.6397540E-03 Delta_et -0.4960332E-02 Pxc 0.4476446E+01 Qxc -0.4190418E+01 3,+1 89 3 -1 0.134066 1.141911 -2.828407 Rho 0.1324926E+00 |GRAD(Rho)| 0.2296920E-15 GRAD(Rho)x -0.1737298E-15 GRAD(Rho)y -0.8940602E-16 GRAD(Rho)z -0.1207598E-15 Laplacian 0.5182644E+00 (-1/4)Del**2(Rho)) -0.1295661E+00 Diamond 0.9079677E+00 Metallicity 0.4578407E+01 Ellipticity 0.1262354E-01 Gb(Abramov) 0.1852451E+00 Vb(Abramov) -0.2409241E+00 Hb(Abramov) -0.5567903E-01 Ex_ueg -0.4988544E-01 Ec_ueg -0.7332393E-02 Delta_ex -0.5403535E-01 Delta_ec 0.1362065E-01 Delta_et -0.1781138E+00 Pxc 0.6803433E+01 Qxc -0.3967164E+01 3,-1 90 3 -1 0.243006 1.396880 -1.407058 Rho 0.3059121E-01 |GRAD(Rho)| 0.7947980E-16 GRAD(Rho)x -0.5734101E-16 GRAD(Rho)y 0.7368435E-17 GRAD(Rho)z 0.5454130E-16 Laplacian 0.1119796E+00 (-1/4)Del**2(Rho)) -0.2799490E-01 Diamond 0.2672307E-01 Metallicity 0.1841345E+01 Ellipticity 0.1612406E+00 Gb(Abramov) 0.2725465E-01 Vb(Abramov) -0.2651439E-01 Hb(Abramov) 0.7402540E-03 Ex_ueg -0.7066112E-02 Ec_ueg -0.1374142E-02 Delta_ex -0.7965408E-02 Delta_ec 0.2993935E-02 Delta_et -0.2766228E-01 Pxc 0.5142197E+01 Qxc -0.2660514E+01 3,-1 91 3 -1 -0.396561 1.017346 0.351341 Rho 0.1771569E+00 |GRAD(Rho)| 0.6771135E-15 GRAD(Rho)x 0.1387779E-16 GRAD(Rho)y -0.1682682E-15 GRAD(Rho)z 0.6557255E-15 Laplacian 0.4636533E+00 (-1/4)Del**2(Rho)) -0.1159133E+00 Diamond 0.1167570E+01 Metallicity 0.8305193E+01 Ellipticity 0.8167150E-02 Gb(Abramov) 0.2377226E+00 Vb(Abramov) -0.3595320E+00 Hb(Abramov) -0.1218093E+00 Ex_ueg -0.7348449E-01 Ec_ueg -0.1020406E-01 Delta_ex -0.5205473E-01 Delta_ec 0.1156218E-01 Delta_et -0.1579637E+00 Pxc 0.7201497E+01 Qxc -0.4502157E+01 3,-1 92 3 +1 1.888240 2.021214 2.308656 Rho 0.2729561E-01 |GRAD(Rho)| 0.1324326E-14 GRAD(Rho)x 0.4982034E-15 GRAD(Rho)y -0.8240870E-15 GRAD(Rho)z -0.9091273E-15 Laplacian 0.1034833E+00 (-1/4)Del**2(Rho)) -0.2587083E-01 Diamond 0.1244921E-01 Metallicity 0.1647773E+01 Ellipticity -0.2224147E+01 Gb(Abramov) 0.2435210E-01 Vb(Abramov) -0.2283336E-01 Hb(Abramov) 0.1518733E-02 Ex_ueg -0.6069815E-02 Ec_ueg -0.1204975E-02 Delta_ex -0.6316366E-02 Delta_ec 0.1268657E-02 Delta_et -0.1152144E-01 Pxc 0.5037296E+01 Qxc -0.4978783E+01 3,+1 93 3 -1 1.065742 0.333153 -2.254642 Rho 0.1084100E+00 |GRAD(Rho)| 0.1595972E-11 GRAD(Rho)x 0.5869083E-12 GRAD(Rho)y -0.1375579E-11 GRAD(Rho)z -0.5571778E-12 Laplacian 0.4565183E+00 (-1/4)Del**2(Rho)) -0.1141296E+00 Diamond 0.6313610E+00 Metallicity 0.3720521E+01 Ellipticity 0.3563554E-01 Gb(Abramov) 0.1468566E+00 Vb(Abramov) -0.1795837E+00 Hb(Abramov) -0.3272705E-01 Ex_ueg -0.3817779E-01 Ec_ueg -0.5837255E-02 Delta_ex -0.4542292E-01 Delta_ec 0.1265417E-01 Delta_et -0.1598772E+00 Pxc 0.6540366E+01 Qxc -0.3589561E+01 3,-1 94 3 +1 0.818286 -0.413591 1.987267 Rho 0.1004307E-01 |GRAD(Rho)| 0.1330714E-16 GRAD(Rho)x 0.4541089E-17 GRAD(Rho)y -0.6069018E-17 GRAD(Rho)z 0.1093734E-16 Laplacian 0.3952375E-01 (-1/4)Del**2(Rho)) -0.9880937E-02 Diamond 0.1280312E-02 Metallicity 0.8150785E+00 Ellipticity -0.1470913E+01 Gb(Abramov) 0.7929581E-02 Vb(Abramov) -0.5978225E-02 Hb(Abramov) 0.1951356E-02 Ex_ueg -0.1600322E-02 Ec_ueg -0.3700012E-03 Delta_ex -0.1868642E-02 Delta_ec 0.5386922E-03 Delta_et -0.3844396E-02 Pxc 0.4325179E+01 Qxc -0.3468850E+01 3,+1 95 3 -1 0.409391 -2.484347 -1.027075 Rho 0.1960975E+00 |GRAD(Rho)| 0.5189713E-15 GRAD(Rho)x 0.4910352E-15 GRAD(Rho)y 0.1645277E-15 GRAD(Rho)z -0.3385802E-16 Laplacian 0.7368313E+00 (-1/4)Del**2(Rho)) -0.1842078E+00 Diamond 0.2053995E+01 Metallicity 0.6190112E+01 Ellipticity 0.5608265E-01 Gb(Abramov) 0.3128497E+00 Vb(Abramov) -0.4414917E+00 Hb(Abramov) -0.1286419E+00 Ex_ueg -0.8414232E-01 Ec_ueg -0.1145729E-01 Delta_ex -0.8457171E-01 Delta_ec 0.1736391E-01 Delta_et -0.2380739E+00 Pxc 0.7344001E+01 Qxc -0.4870545E+01 3,-1 96 3 +1 0.779901 -2.075790 0.569472 Rho 0.2057473E-01 |GRAD(Rho)| 0.4474434E-14 GRAD(Rho)x -0.1975767E-14 GRAD(Rho)y 0.3729569E-14 GRAD(Rho)z -0.1485670E-14 Laplacian 0.7064629E-01 (-1/4)Del**2(Rho)) -0.1766157E-01 Diamond 0.5694035E-02 Metallicity 0.1506887E+01 Ellipticity -0.2173104E+01 Gb(Abramov) 0.1621005E-01 Vb(Abramov) -0.1475852E-01 Hb(Abramov) 0.1451526E-02 Ex_ueg -0.4163870E-02 Ec_ueg -0.8685993E-03 Delta_ex -0.3978991E-02 Delta_ec 0.8533957E-03 Delta_et -0.7300517E-02 Pxc 0.4793775E+01 Qxc -0.4662539E+01 3,+1 97 3 -1 0.574960 -1.544410 -0.127822 Rho 0.3729096E-01 |GRAD(Rho)| 0.6280508E-16 GRAD(Rho)x -0.3300474E-16 GRAD(Rho)y -0.4843451E-16 GRAD(Rho)z -0.2256686E-16 Laplacian 0.1420186E+00 (-1/4)Del**2(Rho)) -0.3550464E-01 Diamond 0.4577187E-01 Metallicity 0.2019640E+01 Ellipticity 0.1629089E+00 Gb(Abramov) 0.3562086E-01 Vb(Abramov) -0.3573708E-01 Hb(Abramov) -0.1162183E-03 Ex_ueg -0.9201454E-02 Ec_ueg -0.1725463E-02 Delta_ex -0.1070402E-01 Delta_ec 0.3950224E-02 Delta_et -0.3849982E-01 Pxc 0.5332745E+01 Qxc -0.2709725E+01 3,-1 98 3 -1 0.781280 2.300760 -2.244845 Rho 0.1929185E+00 |GRAD(Rho)| 0.1528492E-15 GRAD(Rho)x -0.1343733E-15 GRAD(Rho)y 0.2179246E-16 GRAD(Rho)z 0.6951091E-16 Laplacian 0.7421234E+00 (-1/4)Del**2(Rho)) -0.1855309E+00 Diamond 0.2025971E+01 Metallicity 0.5980814E+01 Ellipticity 0.4766396E-01 Gb(Abramov) 0.3086248E+00 Vb(Abramov) -0.4317188E+00 Hb(Abramov) -0.1230940E+00 Ex_ueg -0.8232852E-01 Ec_ueg -0.1124553E-01 Delta_ex -0.8480760E-01 Delta_ec 0.1753385E-01 Delta_et -0.2399533E+00 Pxc 0.7321002E+01 Qxc -0.4836794E+01 3,-1 99 3 -1 0.925426 -3.533405 2.808166 Rho 0.2455061E+00 |GRAD(Rho)| 0.1804654E-14 GRAD(Rho)x -0.2029898E-15 GRAD(Rho)y -0.1789584E-14 GRAD(Rho)z 0.1138412E-15 Laplacian 0.8977758E+00 (-1/4)Del**2(Rho)) -0.2244439E+00 Diamond 0.3245591E+01 Metallicity 0.7388377E+01 Ellipticity 0.7561016E-02 Gb(Abramov) 0.4260087E+00 Vb(Abramov) -0.6275735E+00 Hb(Abramov) -0.2015648E+00 Ex_ueg -0.1135363E+00 Ec_ueg -0.1482056E-01 Delta_ex -0.1090247E+00 Delta_ec 0.1953781E-01 Delta_et -0.2700904E+00 Pxc 0.7660728E+01 Qxc -0.5580187E+01 3,-1 100 3 -1 1.180317 -1.297727 -1.590291 Rho 0.1760191E+00 |GRAD(Rho)| 0.1319052E-12 GRAD(Rho)x 0.1555918E-13 GRAD(Rho)y -0.1123467E-12 GRAD(Rho)z 0.6734324E-13 Laplacian 0.7350775E+00 (-1/4)Del**2(Rho)) -0.1837694E+00 Diamond 0.1796452E+01 Metallicity 0.5182582E+01 Ellipticity 0.2684608E-01 Gb(Abramov) 0.2812462E+00 Vb(Abramov) -0.3787231E+00 Hb(Abramov) -0.9747685E-01 Ex_ueg -0.7285589E-01 Ec_ueg -0.1012943E-01 Delta_ex -0.8207025E-01 Delta_ec 0.1778147E-01 Delta_et -0.2411142E+00 Pxc 0.7192499E+01 Qxc -0.4615492E+01 3,-1 101 3 +1 2.402367 1.902327 1.222611 Rho 0.2389980E-01 |GRAD(Rho)| 0.6244549E-15 GRAD(Rho)x 0.6830956E-16 GRAD(Rho)y -0.2690912E-15 GRAD(Rho)z -0.5593458E-15 Laplacian 0.8628660E-01 (-1/4)Del**2(Rho)) -0.2157165E-01 Diamond 0.9845091E-02 Metallicity 0.1583654E+01 Ellipticity -0.3278040E+01 Gb(Abramov) 0.2007477E-01 Vb(Abramov) -0.1857789E-01 Hb(Abramov) 0.1496878E-02 Ex_ueg -0.5084452E-02 Ec_ueg -0.1033482E-02 Delta_ex -0.5214609E-02 Delta_ec 0.1307245E-02 Delta_et -0.1145379E-01 Pxc 0.4919730E+01 Qxc -0.3989008E+01 3,+1 102 3 -1 1.374567 3.621929 1.230632 Rho 0.1488638E+00 |GRAD(Rho)| 0.2479495E-15 GRAD(Rho)x -0.1837452E-15 GRAD(Rho)y 0.5974632E-16 GRAD(Rho)z -0.1553933E-15 Laplacian 0.6346295E+00 (-1/4)Del**2(Rho)) -0.1586574E+00 Diamond 0.1276154E+01 Metallicity 0.4540197E+01 Ellipticity 0.2092784E-01 Gb(Abramov) 0.2258275E+00 Vb(Abramov) -0.2929977E+00 Hb(Abramov) -0.6717015E-01 Ex_ueg -0.5826894E-01 Ec_ueg -0.8370819E-02 Delta_ex -0.6804382E-01 Delta_ec 0.1616420E-01 Delta_et -0.2150213E+00 Pxc 0.6960960E+01 Qxc -0.4209538E+01 3,-1 103 3 +1 2.058179 -0.095525 -1.097145 Rho 0.1229847E-01 |GRAD(Rho)| 0.2045057E-13 GRAD(Rho)x 0.7358172E-14 GRAD(Rho)y 0.1907939E-13 GRAD(Rho)z -0.2443955E-15 Laplacian 0.6145898E-01 (-1/4)Del**2(Rho)) -0.1536474E-01 Diamond 0.2531867E-02 Metallicity 0.7347046E+00 Ellipticity -0.1257688E+01 Gb(Abramov) 0.1212459E-01 Vb(Abramov) -0.8884431E-02 Hb(Abramov) 0.3240157E-02 Ex_ueg -0.2096620E-02 Ec_ueg -0.4733647E-03 Delta_ex -0.3036386E-02 Delta_ec 0.7901431E-03 Delta_et -0.5966181E-02 Pxc 0.4429185E+01 Qxc -0.3842831E+01 3,+1 104 3 -1 1.721895 0.818922 2.526331 Rho 0.5838399E-01 |GRAD(Rho)| 0.2409996E-16 GRAD(Rho)x 0.1721298E-16 GRAD(Rho)y -0.1034503E-16 GRAD(Rho)z -0.1332298E-16 Laplacian 0.2315341E+00 (-1/4)Del**2(Rho)) -0.5788354E-01 Diamond 0.1418490E+00 Metallicity 0.2615097E+01 Ellipticity 0.1547761E-01 Gb(Abramov) 0.6381753E-01 Vb(Abramov) -0.6975153E-01 Hb(Abramov) -0.5933996E-02 Ex_ueg -0.1672798E-01 Ec_ueg -0.2883297E-02 Delta_ex -0.1971395E-01 Delta_ec 0.6699355E-02 Delta_et -0.7344140E-01 Pxc 0.5801684E+01 Qxc -0.2942664E+01 3,-1 105 3 -1 1.206746 0.632571 3.930631 Rho 0.1633782E+00 |GRAD(Rho)| 0.7861587E-12 GRAD(Rho)x 0.7373924E-12 GRAD(Rho)y -0.9359015E-13 GRAD(Rho)z -0.2560057E-12 Laplacian 0.6270352E+00 (-1/4)Del**2(Rho)) -0.1567588E+00 Diamond 0.1426040E+01 Metallicity 0.5365925E+01 Ellipticity 0.8612686E-01 Gb(Abramov) 0.2446985E+00 Vb(Abramov) -0.3326382E+00 Hb(Abramov) -0.8793973E-01 Ex_ueg -0.6596452E-01 Ec_ueg -0.9305338E-02 Delta_ex -0.6893536E-01 Delta_ec 0.1585746E-01 Delta_et -0.2142273E+00 Pxc 0.7088890E+01 Qxc -0.4347189E+01 3,-1 106 3 -1 1.832772 1.349976 -1.772837 Rho 0.1495436E+00 |GRAD(Rho)| 0.3875450E-13 GRAD(Rho)x -0.2788327E-13 GRAD(Rho)y -0.2890356E-15 GRAD(Rho)z -0.2691377E-13 Laplacian 0.6343666E+00 (-1/4)Del**2(Rho)) -0.1585916E+00 Diamond 0.1282009E+01 Metallicity 0.4576699E+01 Ellipticity 0.1484646E-01 Gb(Abramov) 0.2266988E+00 Vb(Abramov) -0.2948060E+00 Hb(Abramov) -0.6810716E-01 Ex_ueg -0.5862398E-01 Ec_ueg -0.8414301E-02 Delta_ex -0.6808560E-01 Delta_ec 0.1612827E-01 Delta_et -0.2146556E+00 Pxc 0.6967184E+01 Qxc -0.4221507E+01 3,-1 107 3 -1 2.353601 0.887094 0.951540 Rho 0.4565939E-01 |GRAD(Rho)| 0.6320478E-09 GRAD(Rho)x 0.5470855E-09 GRAD(Rho)y -0.1232014E-09 GRAD(Rho)z -0.2915532E-09 Laplacian 0.1792845E+00 (-1/4)Del**2(Rho)) -0.4482111E-01 Diamond 0.7849843E-01 Metallicity 0.2241923E+01 Ellipticity 0.3687073E-01 Gb(Abramov) 0.4662832E-01 Vb(Abramov) -0.4843554E-01 Hb(Abramov) -0.1807211E-02 Ex_ueg -0.1205291E-01 Ec_ueg -0.2176384E-02 Delta_ex -0.1433579E-01 Delta_ec 0.5186560E-02 Delta_et -0.5336728E-01 Pxc 0.5538043E+01 Qxc -0.2764026E+01 3,-1 108 3 -1 1.559947 1.466465 -3.257150 Rho 0.2475084E+00 |GRAD(Rho)| 0.1130358E-12 GRAD(Rho)x -0.5831273E-13 GRAD(Rho)y -0.9011604E-14 GRAD(Rho)z 0.9641322E-13 Laplacian 0.8829499E+00 (-1/4)Del**2(Rho)) -0.2207375E+00 Diamond 0.3247383E+01 Metallicity 0.7614831E+01 Ellipticity 0.5898105E-02 Gb(Abramov) 0.4273048E+00 Vb(Abramov) -0.6338720E+00 Hb(Abramov) -0.2065673E+00 Ex_ueg -0.1147726E+00 Ec_ueg -0.1495969E-01 Delta_ex -0.1075756E+00 Delta_ec 0.1938723E-01 Delta_et -0.2690730E+00 Pxc 0.7672125E+01 Qxc -0.5548788E+01 3,-1 109 3 -1 1.790643 -0.458981 3.300709 Rho 0.1043924E+00 |GRAD(Rho)| 0.7350363E-16 GRAD(Rho)x 0.9652787E-17 GRAD(Rho)y -0.6772198E-16 GRAD(Rho)z -0.2689499E-16 Laplacian 0.4380764E+00 (-1/4)Del**2(Rho)) -0.1095191E+00 Diamond 0.5816931E+00 Metallicity 0.3640644E+01 Ellipticity 0.4090809E-01 Gb(Abramov) 0.1394661E+00 Vb(Abramov) -0.1694130E+00 Hb(Abramov) -0.2994697E-01 Ex_ueg -0.3630309E-01 Ec_ueg -0.5591888E-02 Delta_ex -0.4324937E-01 Delta_ec 0.1232637E-01 Delta_et -0.1547109E+00 Pxc 0.6492099E+01 Qxc -0.3508687E+01 3,-1 110 3 -1 2.299395 2.875413 2.709095 Rho 0.1222578E+00 |GRAD(Rho)| 0.1212718E-11 GRAD(Rho)x 0.2192974E-13 GRAD(Rho)y 0.1074340E-11 GRAD(Rho)z -0.5621358E-12 Laplacian 0.5045143E+00 (-1/4)Del**2(Rho)) -0.1261286E+00 Diamond 0.8175599E+00 Metallicity 0.4113398E+01 Ellipticity 0.2981805E-01 Gb(Abramov) 0.1705552E+00 Vb(Abramov) -0.2149819E+00 Hb(Abramov) -0.4442666E-01 Ex_ueg -0.4481471E-01 Ec_ueg -0.6692062E-02 Delta_ex -0.5179335E-01 Delta_ec 0.1386662E-01 Delta_et -0.1795133E+00 Pxc 0.6696697E+01 Qxc -0.3735109E+01 3,-1 111 3 -1 2.033359 -1.520344 -0.514827 Rho 0.1175168E+00 |GRAD(Rho)| 0.6824674E-15 GRAD(Rho)x -0.4345415E-15 GRAD(Rho)y -0.5165546E-15 GRAD(Rho)z -0.1005326E-15 Laplacian 0.4882299E+00 (-1/4)Del**2(Rho)) -0.1220575E+00 Diamond 0.7442052E+00 Metallicity 0.3979439E+01 Ellipticity 0.3407689E-01 Gb(Abramov) 0.1623250E+00 Vb(Abramov) -0.2025926E+00 Hb(Abramov) -0.4026755E-01 Ex_ueg -0.4251265E-01 Ec_ueg -0.6397863E-02 Delta_ex -0.4951348E-01 Delta_ec 0.1329021E-01 Delta_et -0.1704412E+00 Pxc 0.6644820E+01 Qxc -0.3725561E+01 3,-1 112 3 -1 2.920774 2.965361 1.299805 Rho 0.1563223E+00 |GRAD(Rho)| 0.1577442E-14 GRAD(Rho)x -0.1039479E-14 GRAD(Rho)y 0.7857213E-15 GRAD(Rho)z 0.8890729E-15 Laplacian 0.6152673E+00 (-1/4)Del**2(Rho)) -0.1538168E+00 Diamond 0.1343501E+01 Metallicity 0.5080629E+01 Ellipticity 0.3563292E-01 Gb(Abramov) 0.2327922E+00 Vb(Abramov) -0.3117676E+00 Hb(Abramov) -0.7897541E-01 Ex_ueg -0.6219367E-01 Ec_ueg -0.8849451E-02 Delta_ex -0.6706347E-01 Delta_ec 0.1601068E-01 Delta_et -0.2157011E+00 Pxc 0.7027969E+01 Qxc -0.4188671E+01 3,-1 113 3 +1 2.518056 0.694881 1.674002 Rho 0.3138343E-01 |GRAD(Rho)| 0.4221994E-16 GRAD(Rho)x -0.1668588E-16 GRAD(Rho)y -0.4042755E-17 GRAD(Rho)z 0.3857150E-16 Laplacian 0.1258839E+00 (-1/4)Del**2(Rho)) -0.3147097E-01 Diamond 0.2185328E-01 Metallicity 0.1709269E+01 Ellipticity -0.4161587E+01 Gb(Abramov) 0.2994604E-01 Vb(Abramov) -0.2842111E-01 Hb(Abramov) 0.1524931E-02 Ex_ueg -0.7311150E-02 Ec_ueg -0.1415185E-02 Delta_ex -0.8269546E-02 Delta_ec 0.2040355E-02 Delta_et -0.1902448E-01 Pxc 0.5166216E+01 Qxc -0.4052993E+01 3,+1 114 3 -1 2.932587 1.009447 -0.451199 Rho 0.1365954E+00 |GRAD(Rho)| 0.5766741E-13 GRAD(Rho)x 0.3166750E-13 GRAD(Rho)y -0.1825454E-13 GRAD(Rho)z 0.4460349E-13 Laplacian 0.5651738E+00 (-1/4)Del**2(Rho)) -0.1412935E+00 Diamond 0.1033661E+01 Metallicity 0.4417310E+01 Ellipticity 0.2158582E-01 Gb(Abramov) 0.1982185E+00 Vb(Abramov) -0.2551435E+00 Hb(Abramov) -0.5692502E-01 Ex_ueg -0.5195569E-01 Ec_ueg -0.7591029E-02 Delta_ex -0.5943670E-01 Delta_ec 0.1487712E-01 Delta_et -0.1957486E+00 Pxc 0.6844354E+01 Qxc -0.3995175E+01 3,-1 115 3 -1 2.287843 1.519135 3.538416 Rho 0.1557353E+00 |GRAD(Rho)| 0.1069229E-15 GRAD(Rho)x -0.7190293E-16 GRAD(Rho)y -0.1054387E-16 GRAD(Rho)z 0.7843017E-16 Laplacian 0.5927691E+00 (-1/4)Del**2(Rho)) -0.1481923E+00 Diamond 0.1267265E+01 Metallicity 0.5240498E+01 Ellipticity 0.2372348E-01 Gb(Abramov) 0.2282284E+00 Vb(Abramov) -0.3082645E+00 Hb(Abramov) -0.8003612E-01 Ex_ueg -0.6188247E-01 Ec_ueg -0.8811658E-02 Delta_ex -0.6435001E-01 Delta_ec 0.1507969E-01 Delta_et -0.2022049E+00 Pxc 0.7022795E+01 Qxc -0.4267330E+01 3,-1 116 3 -1 2.617097 0.294231 4.390417 Rho 0.2475427E+00 |GRAD(Rho)| 0.1154901E-14 GRAD(Rho)x -0.5095750E-15 GRAD(Rho)y 0.3193517E-15 GRAD(Rho)z -0.9859735E-15 Laplacian 0.9277630E+00 (-1/4)Del**2(Rho)) -0.2319408E+00 Diamond 0.3365546E+01 Metallicity 0.7248691E+01 Ellipticity 0.9420391E-03 Gb(Abramov) 0.4348383E+00 Vb(Abramov) -0.6377358E+00 Hb(Abramov) -0.2028975E+00 Ex_ueg -0.1147938E+00 Ec_ueg -0.1496207E-01 Delta_ex -0.1127984E+00 Delta_ec 0.1993970E-01 Delta_et -0.2747701E+00 Pxc 0.7672320E+01 Qxc -0.5656976E+01 3,-1 117 3 -1 2.893426 0.365149 2.882913 Rho 0.1334720E+00 |GRAD(Rho)| 0.7478473E-16 GRAD(Rho)x 0.5210947E-16 GRAD(Rho)y -0.5293956E-16 GRAD(Rho)z 0.8646512E-17 Laplacian 0.5247161E+00 (-1/4)Del**2(Rho)) -0.1311790E+00 Diamond 0.9266721E+00 Metallicity 0.4577965E+01 Ellipticity 0.3029824E-01 Gb(Abramov) 0.1875415E+00 Vb(Abramov) -0.2439040E+00 Hb(Abramov) -0.5636250E-01 Ex_ueg -0.5037775E-01 Ec_ueg -0.7394036E-02 Delta_ex -0.5479650E-01 Delta_ec 0.1374989E-01 Delta_et -0.1799848E+00 Pxc 0.6813295E+01 Qxc -0.3985232E+01 3,-1 118 3 -1 3.490460 0.430321 1.384337 Rho 0.1430258E+00 |GRAD(Rho)| 0.5029318E-15 GRAD(Rho)x 0.2431832E-16 GRAD(Rho)y 0.4895173E-16 GRAD(Rho)z -0.4999527E-15 Laplacian 0.5509378E+00 (-1/4)Del**2(Rho)) -0.1377344E+00 Diamond 0.1061583E+01 Metallicity 0.4892544E+01 Ellipticity 0.3717113E-01 Gb(Abramov) 0.2041349E+00 Vb(Abramov) -0.2705354E+00 Hb(Abramov) -0.6640050E-01 Ex_ueg -0.5524221E-01 Ec_ueg -0.7998572E-02 Delta_ex -0.5855533E-01 Delta_ec 0.1427948E-01 Delta_et -0.1890889E+00 Pxc 0.6906509E+01 Qxc -0.4100664E+01 3,-1 119 3 -1 2.544848 4.286702 2.041049 Rho 0.2230387E+00 |GRAD(Rho)| 0.2960304E-15 GRAD(Rho)x 0.1732555E-15 GRAD(Rho)y 0.2125036E-15 GRAD(Rho)z 0.1116186E-15 Laplacian 0.8308453E+00 (-1/4)Del**2(Rho)) -0.2077113E+00 Diamond 0.2671805E+01 Metallicity 0.6803410E+01 Ellipticity 0.1040259E-01 Gb(Abramov) 0.3739985E+00 Vb(Abramov) -0.5402856E+00 Hb(Abramov) -0.1662871E+00 Ex_ueg -0.9989843E-01 Ec_ueg -0.1327451E-01 Delta_ex -0.9837835E-01 Delta_ec 0.1855543E-01 Delta_et -0.2554197E+00 Pxc 0.7525582E+01 Qxc -0.5301864E+01 3,-1 120 3 -1 1.737132 2.245897 1.659788 Rho 0.4041592E-01 |GRAD(Rho)| 0.1124332E-14 GRAD(Rho)x 0.7098992E-15 GRAD(Rho)y -0.6028465E-15 GRAD(Rho)z -0.6298737E-15 Laplacian 0.1693702E+00 (-1/4)Del**2(Rho)) -0.4234255E-01 Diamond 0.6742341E-01 Metallicity 0.1936557E+01 Ellipticity 0.2923443E-01 Gb(Abramov) 0.4189483E-01 Vb(Abramov) -0.4144711E-01 Hb(Abramov) 0.4477239E-03 Ex_ueg -0.1024366E-01 Ec_ueg -0.1892388E-02 Delta_ex -0.1339886E-01 Delta_ec 0.5374480E-02 Delta_et -0.5360113E-01 Pxc 0.5413085E+01 Qxc -0.2493053E+01 3,-1 121 3 -1 3.023613 -0.233625 0.134672 Rho 0.1669902E+00 |GRAD(Rho)| 0.6186609E-16 GRAD(Rho)x -0.3499263E-16 GRAD(Rho)y 0.2680690E-16 GRAD(Rho)z -0.4340874E-16 Laplacian 0.7099351E+00 (-1/4)Del**2(Rho)) -0.1774838E+00 Diamond 0.1627737E+01 Metallicity 0.4915257E+01 Ellipticity 0.2408473E-01 Gb(Abramov) 0.2637189E+00 Vb(Abramov) -0.3499540E+00 Hb(Abramov) -0.8623512E-01 Ex_ueg -0.6791615E-01 Ec_ueg -0.9539860E-02 Delta_ex -0.7821648E-01 Delta_ec 0.1739529E-01 Delta_et -0.2344425E+00 Pxc 0.7119198E+01 Qxc -0.4496416E+01 3,-1 122 3 -1 4.320130 0.523802 0.086478 Rho 0.2480630E+00 |GRAD(Rho)| 0.8450984E-15 GRAD(Rho)x 0.8153200E-15 GRAD(Rho)y -0.2808084E-16 GRAD(Rho)z -0.2205809E-15 Laplacian 0.9037502E+00 (-1/4)Del**2(Rho)) -0.2259376E+00 Diamond 0.3314728E+01 Metallicity 0.7467376E+01 Ellipticity 0.2686671E-02 Gb(Abramov) 0.4318185E+00 Vb(Abramov) -0.6376994E+00 Hb(Abramov) -0.2058809E+00 Ex_ueg -0.1151156E+00 Ec_ueg -0.1499826E-01 Delta_ex -0.1100822E+00 Delta_ec 0.1966577E-01 Delta_et -0.2721985E+00 Pxc 0.7675265E+01 Qxc -0.5597652E+01 3,-1 123 3 -1 3.489000 1.665531 0.633366 Rho 0.1259447E+00 |GRAD(Rho)| 0.1317576E-12 GRAD(Rho)x -0.6209237E-14 GRAD(Rho)y -0.1276042E-12 GRAD(Rho)z -0.3222879E-13 Laplacian 0.5006105E+00 (-1/4)Del**2(Rho)) -0.1251526E+00 Diamond 0.8205371E+00 Metallicity 0.4355915E+01 Ellipticity 0.5004392E-02 Gb(Abramov) 0.1742941E+00 Vb(Abramov) -0.2234356E+00 Hb(Abramov) -0.4914150E-01 Ex_ueg -0.4662563E-01 Ec_ueg -0.6921914E-02 Delta_ex -0.5150319E-01 Delta_ec 0.1321120E-01 Delta_et -0.1711413E+00 Pxc 0.6735945E+01 Qxc -0.3898449E+01 3,-1 124 3 -1 -1.168867 -2.478077 -0.421016 Rho 0.6544347E-01 |GRAD(Rho)| 0.5990979E-15 GRAD(Rho)x -0.4626748E-15 GRAD(Rho)y 0.1259318E-15 GRAD(Rho)z 0.3591538E-15 Laplacian 0.2551348E+00 (-1/4)Del**2(Rho)) -0.6378369E-01 Diamond 0.1856620E+00 Metallicity 0.2870477E+01 Ellipticity 0.1102315E-01 Gb(Abramov) 0.7303740E-01 Vb(Abramov) -0.8229110E-01 Hb(Abramov) -0.9253702E-02 Ex_ueg -0.1947781E-01 Ec_ueg -0.3284816E-02 Delta_ex -0.2246357E-01 Delta_ec 0.7542250E-02 Delta_et -0.8516203E-01 Pxc 0.5929651E+01 Qxc -0.2978365E+01 3,-1 125 3 -1 -0.627046 0.908651 3.170195 Rho 0.6635099E-01 |GRAD(Rho)| 0.1644497E-13 GRAD(Rho)x -0.1328861E-13 GRAD(Rho)y 0.2539884E-14 GRAD(Rho)z -0.9348735E-14 Laplacian 0.1325909E+00 (-1/4)Del**2(Rho)) -0.3314773E-01 Diamond 0.1801973E+00 Metallicity 0.5651692E+01 Ellipticity 0.3081617E-02 Gb(Abramov) 0.5332194E-01 Vb(Abramov) -0.7349615E-01 Hb(Abramov) -0.2017421E-01 Ex_ueg -0.1983878E-01 Ec_ueg -0.3336864E-02 Delta_ex -0.1413572E-01 Delta_ec 0.8240302E-02 Delta_et -0.9582727E-01 Pxc 0.5945336E+01 Qxc -0.1715437E+01 3,-1 126 3 -1 1.123807 -2.025794 2.653662 Rho 0.1703716E+00 |GRAD(Rho)| 0.7476219E-15 GRAD(Rho)x -0.2845353E-15 GRAD(Rho)y -0.6236602E-15 GRAD(Rho)z -0.2983724E-15 Laplacian 0.7242561E+00 (-1/4)Del**2(Rho)) -0.1810640E+00 Diamond 0.1676756E+01 Metallicity 0.4981762E+01 Ellipticity 0.3434038E-01 Gb(Abramov) 0.2710456E+00 Vb(Abramov) -0.3610273E+00 Hb(Abramov) -0.8998163E-01 Ex_ueg -0.6975595E-01 Ec_ueg -0.9760101E-02 Delta_ex -0.7999106E-01 Delta_ec 0.1729007E-01 Delta_et -0.2325496E+00 Pxc 0.7147053E+01 Qxc -0.4626416E+01 3,-1 127 3 -1 1.231098 -3.038006 1.406533 Rho 0.1971896E+00 |GRAD(Rho)| 0.2445790E-15 GRAD(Rho)x 0.1604619E-15 GRAD(Rho)y 0.3851628E-16 GRAD(Rho)z 0.1805197E-15 Laplacian 0.7370999E+00 (-1/4)Del**2(Rho)) -0.1842750E+00 Diamond 0.2091643E+01 Metallicity 0.6245398E+01 Ellipticity 0.5306559E-01 Gb(Abramov) 0.3146618E+00 Vb(Abramov) -0.4450485E+00 Hb(Abramov) -0.1303868E+00 Ex_ueg -0.8476770E-01 Ec_ueg -0.1153016E-01 Delta_ex -0.8488237E-01 Delta_ec 0.1762981E-01 Delta_et -0.2428036E+00 Pxc 0.7351821E+01 Qxc -0.4814707E+01 3,-1 128 3 -1 1.486961 -2.677559 -0.100400 Rho 0.9209295E-01 |GRAD(Rho)| 0.9522707E-16 GRAD(Rho)x 0.1189997E-16 GRAD(Rho)y -0.1574126E-16 GRAD(Rho)z 0.9316007E-16 Laplacian 0.3684819E+00 (-1/4)Del**2(Rho)) -0.9212046E-01 Diamond 0.4152233E+00 Metallicity 0.3512161E+01 Ellipticity 0.1920673E-01 Gb(Abramov) 0.1153373E+00 Vb(Abramov) -0.1385541E+00 Hb(Abramov) -0.2321682E-01 Ex_ueg -0.3071522E-01 Ec_ueg -0.4848614E-02 Delta_ex -0.3523713E-01 Delta_ec 0.1047190E-01 Delta_et -0.1279312E+00 Pxc 0.6334844E+01 Qxc -0.3364922E+01 3,-1 129 3 -1 1.814867 -2.666278 -1.593429 Rho 0.2452535E+00 |GRAD(Rho)| 0.1426147E-13 GRAD(Rho)x 0.4889427E-14 GRAD(Rho)y -0.1208837E-13 GRAD(Rho)z -0.5775328E-14 Laplacian 0.8851382E+00 (-1/4)Del**2(Rho)) -0.2212845E+00 Diamond 0.3209776E+01 Metallicity 0.7481020E+01 Ellipticity 0.9474152E-02 Gb(Abramov) 0.4234287E+00 Vb(Abramov) -0.6255728E+00 Hb(Abramov) -0.2021441E+00 Ex_ueg -0.1133806E+00 Ec_ueg -0.1480303E-01 Delta_ex -0.1075325E+00 Delta_ec 0.1939650E-01 Delta_et -0.2687148E+00 Pxc 0.7659283E+01 Qxc -0.5543913E+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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 83 126 127 84 99 50 70 67 78 68 63 57 107 122 121 114 118 123 58 60 48 124 49 108 90 93 106 89 98 119 120 102 110 112 104 105 109 115 117 116 97 129 100 111 95 128 46 53 47 64 51 74 59 52 86 125 91 87 85 56 1 1 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 13 14 14 14 14 15 16 17 23 13 24 33 39 41 5 15 23 25 26 34 40 16 21 22 27 35 38 13 18 28 29 39 8 15 20 27 31 40 9 16 25 32 38 16 17 24 32 35 37 13 19 20 22 29 33 15 18 30 31 34 36 23 28 36 43 36 36 43 42 2.474424 1.858193 1.816608 1.851029 1.734591 1.748733 2.407554 1.960818 2.013798 1.766313 2.028490 2.194410 2.412115 1.731334 1.868848 1.950071 1.945121 1.992203 2.288870 1.909463 1.746072 2.262540 2.096815 1.732431 2.595517 2.039345 1.910638 1.971987 1.826380 1.772436 2.457534 1.911482 1.996577 1.902937 2.315744 1.893859 2.052110 1.911145 1.971050 1.731283 2.503035 1.735750 1.848378 2.010288 1.822765 2.112380 2.403819 1.982165 1.774566 1.908922 1.920626 1.749634 3.370626 3.184265 1.668271 1.564184 1.718743 1.739902 1.034777 0.975357 2.476103 1.858371 1.816918 1.851520 1.734598 1.748754 2.410198 1.961929 2.013896 1.766341 2.028968 2.194889 2.413762 1.731338 1.869321 1.950404 1.945796 1.993026 2.289974 1.909664 1.746096 2.263088 2.097690 1.732440 2.596868 2.039604 1.911155 1.972726 1.826811 1.772443 2.459075 1.911601 1.997048 1.903174 2.317135 1.895197 2.052292 1.911696 1.971741 1.731294 2.504329 1.735760 1.848796 2.010574 1.823242 2.113298 2.405975 1.982348 1.774578 1.909190 1.920945 1.749676 3.387961 3.261483 1.668320 1.568463 1.718813 1.739926 1.034862 0.975484 29 22 25 22 22 24 29 27 26 26 25 31 27 21 24 24 25 25 31 27 25 28 28 21 29 25 26 26 24 25 29 26 27 25 29 25 25 26 26 23 29 22 23 25 24 27 30 25 26 25 27 23 37 37 25 24 23 23 21 22 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 37 38 39 40 41 42 43 W O Ta W W W Ta O O W W Ta O O O O O O O O O O O O O O O O O O O O O O O As O O O O O H H 2.5062 -0.8053 2.2923 2.5132 2.3740 2.4513 2.3166 -0.7703 -0.8916 2.4867 2.4564 2.2962 -1.0974 -0.8641 -1.0954 -1.1240 -0.7618 -1.0275 -0.7777 -0.9558 -0.7613 -0.9520 -0.8061 -0.9913 -1.0439 -0.8791 -0.9638 -0.7721 -0.9317 -0.8929 -0.9916 -0.9882 -0.9331 -1.0286 -0.9661 2.2511 -0.7531 -0.9918 -0.9718 -0.9395 -0.7778 0.2856 0.2771 2.0744 1.9627 2.1182 2.0902 2.1360 2.1085 2.0861 1.9703 1.9521 2.1074 2.1024 2.0924 1.9295 1.9596 1.9346 1.9264 1.8836 1.9254 1.9681 1.9349 1.9697 1.9352 1.8754 1.9286 1.9228 1.9523 1.9317 1.9630 1.9513 1.9510 1.9411 1.9417 1.9533 1.9342 1.9442 0.8755 1.9695 1.9435 1.9458 1.9480 1.9699 0.6062 0.5428 6.0912 4.8086 6.0785 6.0817 6.1041 6.0995 6.0486 4.7632 4.9096 6.0918 6.0887 6.0577 5.1329 4.8681 5.1271 5.1625 4.8460 5.0766 4.7734 4.9894 4.7547 4.9856 4.9016 5.0341 5.0985 4.8964 5.0014 4.7739 4.9490 4.9124 5.0172 5.0151 4.9422 5.0668 4.9907 1.3162 4.7466 5.0157 4.9924 4.9602 4.7711 0.1082 0.1801 3.3009 0.0340 2.4779 3.2857 3.3581 3.3120 2.5170 0.0368 0.0299 3.2855 3.3239 2.5218 0.0349 0.0364 0.0337 0.0350 0.0321 0.0255 0.0363 0.0315 0.0369 0.0313 0.0291 0.0286 0.0227 0.0303 0.0307 0.0352 0.0314 0.0296 0.0333 0.0313 0.0377 0.0277 0.0313 10.5571 0.0369 0.0325 0.0335 0.0313 0.0368 0.0000 0.0000 14.0274 0.0000 14.0330 14.0293 14.0278 14.0286 14.0317 0.0000 0.0000 14.0287 14.0285 14.0319 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 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 31 32 33 34 35 36 37 38 39 40 41 42 43 W O Ta W W W Ta O O W W Ta O O O O O O O O O O O O O O O O O O O O O O O As O O O O O H H 2.452506 -0.848392 2.382463 2.518649 2.465831 2.498879 2.325100 -0.800367 -0.954460 2.520228 2.488266 2.328349 -1.099938 -0.875829 -1.106459 -1.113061 -0.620662 -1.010964 -0.809094 -0.951163 -0.791474 -0.948299 -0.623874 -0.972851 -1.041504 -0.933879 -0.958549 -0.832342 -0.937026 -0.958920 -0.961786 -0.958669 -0.903103 -1.014811 -0.940419 2.290639 -0.784505 -0.958731 -0.938396 -0.940235 -0.808664 0.088701 0.038812 1.931053 -0.742879 1.878292 1.945718 1.934837 1.945874 1.849588 -0.689334 -0.862363 1.959121 1.935323 1.854947 -0.774212 -0.753849 -0.787189 -0.783447 -0.718268 -0.755310 -0.695594 -0.721298 -0.682755 -0.708731 -0.835402 -0.730466 -0.776985 -0.847673 -0.712099 -0.734124 -0.784637 -0.872771 -0.799497 -0.781804 -0.745860 -0.840792 -0.761861 1.699815 -0.658267 -0.804274 -0.765266 -0.774819 -0.687538 0.376221 0.278576 2.028568 -0.721194 1.996586 2.047252 2.008658 2.037795 1.984855 -0.653648 -0.860470 2.078275 2.022290 2.024522 -0.836029 -0.765688 -0.857257 -0.826162 -0.785437 -0.859971 -0.665890 -0.804962 -0.647063 -0.785988 -0.837678 -0.852519 -0.889912 -0.837120 -0.797141 -0.735479 -0.824013 -0.878020 -0.839591 -0.853763 -0.758263 -0.922776 -0.827926 1.705382 -0.637225 -0.840884 -0.809096 -0.821384 -0.672976 0.378022 0.393320 -6.71303938 -10.56815104 0.09792730 12.52039552 11.68643077 -38.16867640 -53.52629705 -34.23901338 16.63377404 22.55258261 -304.0261 330.9669 -53.1849 -320.5899 -20.2337 -367.0677 Jun19-2024 13:14:54 Nodes: 1 Procs: 1 Jun19-2024 13:14:57 Nodes: 1 Procs: 1 0 Jun19-2024 13:14:58 Nodes: 1 Procs: 1 Jun19-2024 13:15:00 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun19-2024 13:15:03 Nodes: 1 Procs: 1 Jun19-2024 13:15:07 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun19-2024 13:15:10 Nodes: 1 Procs: 1 Jun19-2024 13:15:12 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun19-2024 13:15:14 Nodes: 1 Procs: 1 Jun19-2024 13:15:16 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun19-2024 13:15:21 Nodes: 1 Procs: 5 *** (NO TITLE) *** -4 -12.95544412 -13.20476491 -13.31898297 -13.36897384 -13.42259599 -13.43675624 -13.44330907 -13.44746557 -13.45964561 -13.46179967 -13.46379828 -13.46638389 -13.46684269 -13.46770750 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