ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:31 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.54 0.04 0.78 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 Jun10-2024 15:28:31 Nodes: 1 Procs: 1 Jun10-2024 15:28:35 Nodes: 1 Procs: 1 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:41 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.01 0.05 1.27 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 Jun10-2024 15:28:31 Nodes: 1 Procs: 1 Jun10-2024 15:28:35 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:41 Nodes: 1 Procs: 1 Jun10-2024 15:28:45 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:51 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.08 0.03 1.44 1 2 3 4 5 1 2 3 4 1 2 3 2.000 1.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 5.000 0.000 0.000 -64.342 -4.108 0.830 10.873 76.897 -38.592 -0.555 16.632 109.646 -3.733 3.575 29.703 S S S S S P P P P D D D S P S D P S D S P D S P 1 1 2 1 2 3 2 4 3 3 5 4 2.00 6.00 1.00 5.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -64.3424 -38.5925 -4.1076 -3.7334 -0.5546 0.8297 3.5751 10.8726 16.6324 29.7028 76.8968 109.6456 1 Mo -0.0000 3.0000 6.0000 5.0000 0.0000 Jun10-2024 15:28:31 Nodes: 1 Procs: 1 Jun10-2024 15:28:35 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:41 Nodes: 1 Procs: 1 Jun10-2024 15:28:45 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun10-2024 15:28:51 Nodes: 1 Procs: 1 Jun10-2024 15:28:56 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:29:02 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.80 0.05 2.09 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 Jun10-2024 15:28:31 Nodes: 1 Procs: 1 Jun10-2024 15:28:35 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:41 Nodes: 1 Procs: 1 Jun10-2024 15:28:45 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun10-2024 15:28:51 Nodes: 1 Procs: 1 Jun10-2024 15:28:56 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Jun10-2024 15:29:02 Nodes: 1 Procs: 1 Jun10-2024 15:29:08 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:29:14 Hydrogen (TZP) c10-53 c10-53 c10-53 c10-53 c10-53 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.69 0.04 0.95 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 Jun10-2024 15:28:31 Nodes: 1 Procs: 1 Jun10-2024 15:28:35 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:41 Nodes: 1 Procs: 1 Jun10-2024 15:28:45 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun10-2024 15:28:51 Nodes: 1 Procs: 1 Jun10-2024 15:28:56 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Jun10-2024 15:29:02 Nodes: 1 Procs: 1 Jun10-2024 15:29:08 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun10-2024 15:29:14 Nodes: 1 Procs: 1 Jun10-2024 15:29:17 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:29:26 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP TZP 1785.962999999998 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3 -3 -0.778695 3.693727 -0.593722 Rho 0.4361414E+07 3,-3 38 3 -3 3.448553 0.602978 0.372806 Rho 0.4361414E+07 3,-3 39 3 -3 -2.129589 -2.092601 0.186800 Rho 0.4361414E+07 3,-3 40 3 -3 -2.186284 0.982527 -2.103815 Rho 0.4361415E+07 3,-3 41 3 -3 -0.346613 0.673494 1.100979 Rho 0.4276111E+05 3,-3 42 3 -3 -2.597229 4.542662 0.936363 Rho 0.4509258E+00 3,-3 43 3 -3 0.470233 0.927170 5.370599 Rho 0.4522941E+00 3,-3 44 3 -1 -2.732776 -1.767338 0.826419 Rho 0.2476162E+00 |GRAD(Rho)| 0.2017518E-13 GRAD(Rho)x -0.1433998E-13 GRAD(Rho)y 0.1297860E-13 GRAD(Rho)z -0.5740959E-14 Laplacian 0.9271196E+00 (-1/4)Del**2(Rho)) -0.2317799E+00 Diamond 0.3378690E+01 Metallicity 0.7257312E+01 Ellipticity 0.2025596E-01 Gb(Abramov) 0.4348698E+00 Vb(Abramov) -0.6379597E+00 Hb(Abramov) -0.2030899E+00 Ex_ueg -0.1148393E+00 Ec_ueg -0.1496719E-01 Delta_ex -0.1128019E+00 Delta_ec 0.2005421E-01 Delta_et -0.2769583E+00 Pxc 0.7672736E+01 Qxc -0.5624847E+01 3,-1 45 3 -1 -2.909241 0.911323 -2.688938 Rho 0.2536659E+00 |GRAD(Rho)| 0.2408217E-15 GRAD(Rho)x 0.2376571E-15 GRAD(Rho)y -0.1904130E-16 GRAD(Rho)z 0.3393553E-16 Laplacian 0.9380420E+00 (-1/4)Del**2(Rho)) -0.2345105E+00 Diamond 0.3511468E+01 Metallicity 0.7467254E+01 Ellipticity 0.5552042E-02 Gb(Abramov) 0.4481986E+00 Vb(Abramov) -0.6618867E+00 Hb(Abramov) -0.2136881E+00 Ex_ueg -0.1185954E+00 Ec_ueg -0.1538891E-01 Delta_ex -0.1148187E+00 Delta_ec 0.2007244E-01 Delta_et -0.2769883E+00 Pxc 0.7706550E+01 Qxc -0.5720215E+01 3,-1 46 3 +1 -0.307677 1.226253 -1.829631 Rho 0.2091584E-01 |GRAD(Rho)| 0.2292764E-16 GRAD(Rho)x -0.2248794E-16 GRAD(Rho)y -0.4276403E-17 GRAD(Rho)z -0.1296800E-17 Laplacian 0.7381725E-01 (-1/4)Del**2(Rho)) -0.1845431E-01 Diamond 0.5660128E-02 Metallicity 0.1482225E+01 Ellipticity -0.1876754E+01 Gb(Abramov) 0.1686178E-01 Vb(Abramov) -0.1526925E-01 Hb(Abramov) 0.1592530E-02 Ex_ueg -0.4256168E-02 Ec_ueg -0.8853674E-03 Delta_ex -0.4117785E-02 Delta_ec 0.7868088E-03 Delta_et -0.6806288E-02 Pxc 0.4807234E+01 Qxc -0.5233527E+01 3,+1 47 3 -1 -2.607246 -2.778283 -0.244145 Rho 0.2452963E+00 |GRAD(Rho)| 0.1138964E-14 GRAD(Rho)x 0.9147956E-15 GRAD(Rho)y -0.2891567E-15 GRAD(Rho)z -0.6138211E-15 Laplacian 0.9069181E+00 (-1/4)Del**2(Rho)) -0.2267295E+00 Diamond 0.3273438E+01 Metallicity 0.7303486E+01 Ellipticity 0.2925711E-01 Gb(Abramov) 0.4271390E+00 Vb(Abramov) -0.6275485E+00 Hb(Abramov) -0.2004095E+00 Ex_ueg -0.1134070E+00 Ec_ueg -0.1480600E-01 Delta_ex -0.1101007E+00 Delta_ec 0.1972495E-01 Delta_et -0.2725943E+00 Pxc 0.7659528E+01 Qxc -0.5581802E+01 3,-1 48 3 +1 -1.233724 -0.041334 -0.166376 Rho 0.1149858E-01 |GRAD(Rho)| 0.8228999E-15 GRAD(Rho)x -0.6109252E-15 GRAD(Rho)y -0.6242552E-16 GRAD(Rho)z -0.5477570E-15 Laplacian 0.4604192E-01 (-1/4)Del**2(Rho)) -0.1151048E-01 Diamond 0.1746945E-02 Metallicity 0.8767321E+00 Ellipticity -0.1473612E+01 Gb(Abramov) 0.9355589E-02 Vb(Abramov) -0.7200696E-02 Hb(Abramov) 0.2154892E-02 Ex_ueg -0.1916803E-02 Ec_ueg -0.4364716E-03 Delta_ex -0.2239978E-02 Delta_ec 0.6013902E-03 Delta_et -0.4459539E-02 Pxc 0.4391587E+01 Qxc -0.3724666E+01 3,+1 49 3 -1 -2.188633 1.959833 -1.869354 Rho 0.1668692E+00 |GRAD(Rho)| 0.1681176E-14 GRAD(Rho)x -0.4612202E-15 GRAD(Rho)y -0.4651227E-16 GRAD(Rho)z -0.1616003E-14 Laplacian 0.6416351E+00 (-1/4)Del**2(Rho)) -0.1604088E+00 Diamond 0.1489516E+01 Metallicity 0.5431901E+01 Ellipticity 0.5632029E-01 Gb(Abramov) 0.2521599E+00 Vb(Abramov) -0.3439111E+00 Hb(Abramov) -0.9175118E-01 Ex_ueg -0.6785052E-01 Ec_ueg -0.9531988E-02 Delta_ex -0.7084866E-01 Delta_ec 0.1602800E-01 Delta_et -0.2168176E+00 Pxc 0.7118191E+01 Qxc -0.4420307E+01 3,-1 50 3 -1 -0.195887 -1.863862 -0.250961 Rho 0.2581595E-01 |GRAD(Rho)| 0.3962616E-16 GRAD(Rho)x 0.3079939E-17 GRAD(Rho)y -0.3199793E-16 GRAD(Rho)z -0.2317064E-16 Laplacian 0.1057280E+00 (-1/4)Del**2(Rho)) -0.2643200E-01 Diamond 0.1775866E-01 Metallicity 0.1469727E+01 Ellipticity 0.6973321E+01 Gb(Abramov) 0.2409597E-01 Vb(Abramov) -0.2175994E-01 Hb(Abramov) 0.2336030E-02 Ex_ueg -0.5635111E-02 Ec_ueg -0.1129883E-02 Delta_ex -0.6976357E-02 Delta_ec 0.2408198E-02 Delta_et -0.2129657E-01 Pxc 0.4987340E+01 Qxc -0.2896921E+01 3,-1 51 3 -1 -1.699493 2.415289 1.411435 Rho 0.7356143E-02 |GRAD(Rho)| 0.2919911E-15 GRAD(Rho)x -0.1486408E-15 GRAD(Rho)y 0.1625032E-15 GRAD(Rho)z 0.1917222E-15 Laplacian 0.2943222E-01 (-1/4)Del**2(Rho)) -0.7358056E-02 Diamond 0.1546278E-02 Metallicity 0.6514389E+00 Ellipticity 0.3267538E+00 Gb(Abramov) 0.5704258E-02 Vb(Abramov) -0.4050460E-02 Hb(Abramov) 0.1653798E-02 Ex_ueg -0.1056619E-02 Ec_ueg -0.2496750E-03 Delta_ex -0.1797537E-02 Delta_ec 0.1315308E-02 Delta_et -0.7870547E-02 Pxc 0.4231979E+01 Qxc -0.1366628E+01 3,-1 52 3 -1 -2.253414 0.152611 -1.544951 Rho 0.1619438E+00 |GRAD(Rho)| 0.3354491E-15 GRAD(Rho)x -0.5639545E-16 GRAD(Rho)y -0.2177891E-15 GRAD(Rho)z 0.2488244E-15 Laplacian 0.6943999E+00 (-1/4)Del**2(Rho)) -0.1736000E+00 Diamond 0.1527154E+01 Metallicity 0.4774675E+01 Ellipticity 0.2673742E-01 Gb(Abramov) 0.2538806E+00 Vb(Abramov) -0.3341612E+00 Hb(Abramov) -0.8028059E-01 Ex_ueg -0.6519345E-01 Ec_ueg -0.9212419E-02 Delta_ex -0.7585599E-01 Delta_ec 0.1703089E-01 Delta_et -0.2283777E+00 Pxc 0.7076692E+01 Qxc -0.4454023E+01 3,-1 53 3 -1 -0.115189 3.357222 -1.376517 Rho 0.1104548E+00 |GRAD(Rho)| 0.2199457E-12 GRAD(Rho)x 0.8661936E-13 GRAD(Rho)y -0.1994777E-12 GRAD(Rho)z 0.3289139E-13 Laplacian 0.4365522E+00 (-1/4)Del**2(Rho)) -0.1091380E+00 Diamond 0.6185675E+00 Metallicity 0.4013760E+01 Ellipticity 0.2232724E-01 Gb(Abramov) 0.1457677E+00 Vb(Abramov) -0.1823973E+00 Hb(Abramov) -0.3662963E-01 Ex_ueg -0.3914094E-01 Ec_ueg -0.5962606E-02 Delta_ex -0.4364361E-01 Delta_ec 0.1207866E-01 Delta_et -0.1531871E+00 Pxc 0.6564401E+01 Qxc -0.3613283E+01 3,-1 54 3 +3 1.147998 0.205269 -0.331371 Rho 0.3706439E-02 |GRAD(Rho)| 0.1119404E-16 GRAD(Rho)x 0.1103753E-16 GRAD(Rho)y -0.1532958E-17 GRAD(Rho)z 0.1062711E-17 Laplacian 0.1444189E-01 (-1/4)Del**2(Rho)) -0.3610472E-02 Diamond 0.7610686E-04 Metallicity 0.4235623E+00 Ellipticity -0.2197674E+00 Gb(Abramov) 0.2661858E-02 Vb(Abramov) -0.1713244E-02 Hb(Abramov) 0.9486142E-03 Ex_ueg -0.4236373E-03 Ec_ueg -0.9167752E-04 Delta_ex -0.4721547E-03 Delta_ec 0.8611092E-04 Delta_et -0.5797065E-03 Pxc 0.4620951E+01 Qxc -0.5483100E+01 3,+3 55 3 +1 0.007783 -1.826418 -0.279549 Rho 0.2571849E-01 |GRAD(Rho)| 0.1171950E-15 GRAD(Rho)x 0.6983586E-16 GRAD(Rho)y -0.2738139E-16 GRAD(Rho)z -0.9004381E-16 Laplacian 0.1001584E+00 (-1/4)Del**2(Rho)) -0.2503961E-01 Diamond 0.1422851E-01 Metallicity 0.1541705E+01 Ellipticity -0.5739442E+01 Gb(Abramov) 0.2312702E-01 Vb(Abramov) -0.2121443E-01 Hb(Abramov) 0.1912588E-02 Ex_ueg -0.5606764E-02 Ec_ueg -0.1124956E-02 Delta_ex -0.6340238E-02 Delta_ec 0.1813095E-02 Delta_et -0.1609157E-01 Pxc 0.4983983E+01 Qxc -0.3496914E+01 3,+1 56 3 +1 0.297434 -0.115802 -0.721182 Rho 0.6167693E-02 |GRAD(Rho)| 0.9202307E-16 GRAD(Rho)x -0.1397290E-16 GRAD(Rho)y -0.5306338E-16 GRAD(Rho)z -0.7387341E-16 Laplacian 0.2377563E-01 (-1/4)Del**2(Rho)) -0.5943907E-02 Diamond 0.4186995E-03 Metallicity 0.6012001E+00 Ellipticity -0.1368565E+01 Gb(Abramov) 0.4558185E-02 Vb(Abramov) -0.3172462E-02 Hb(Abramov) 0.1385723E-02 Ex_ueg -0.8353761E-03 Ec_ueg -0.1975044E-03 Delta_ex -0.1009499E-02 Delta_ec 0.3518807E-03 Delta_et -0.2190836E-02 Pxc 0.4229659E+01 Qxc -0.2868866E+01 3,+1 57 3 -1 -1.192079 -2.437243 -0.515466 Rho 0.5375849E-01 |GRAD(Rho)| 0.1917993E-15 GRAD(Rho)x -0.1399578E-15 GRAD(Rho)y 0.3408630E-16 GRAD(Rho)z 0.1266369E-15 Laplacian 0.2082907E+00 (-1/4)Del**2(Rho)) -0.5207267E-01 Diamond 0.1180457E+00 Metallicity 0.2533311E+01 Ellipticity 0.3877139E-01 Gb(Abramov) 0.5670116E-01 Vb(Abramov) -0.6132964E-01 Hb(Abramov) -0.4628488E-02 Ex_ueg -0.1498469E-01 Ec_ueg -0.2623659E-02 Delta_ex -0.1752114E-01 Delta_ec 0.6309293E-02 Delta_et -0.6783094E-01 Pxc 0.5711372E+01 Qxc -0.2777038E+01 3,-1 58 3 -1 -1.572175 -2.661692 0.904004 Rho 0.1126034E+00 |GRAD(Rho)| 0.1179046E-15 GRAD(Rho)x -0.9448822E-16 GRAD(Rho)y -0.1366772E-16 GRAD(Rho)z -0.6918565E-16 Laplacian 0.4349954E+00 (-1/4)Del**2(Rho)) -0.1087489E+00 Diamond 0.6386880E+00 Metallicity 0.4159561E+01 Ellipticity 0.2772164E-01 Gb(Abramov) 0.1478905E+00 Vb(Abramov) -0.1870321E+00 Hb(Abramov) -0.3914163E-01 Ex_ueg -0.4015937E-01 Ec_ueg -0.6094649E-02 Delta_ex -0.4380047E-01 Delta_ec 0.1218810E-01 Delta_et -0.1554333E+00 Pxc 0.6589284E+01 Qxc -0.3593708E+01 3,-1 59 3 +1 -1.344950 2.109218 -1.080169 Rho 0.3278185E-01 |GRAD(Rho)| 0.2179035E-16 GRAD(Rho)x -0.1562498E-17 GRAD(Rho)y -0.1758787E-16 GRAD(Rho)z 0.1276889E-16 Laplacian 0.1354371E+00 (-1/4)Del**2(Rho)) -0.3385928E-01 Diamond 0.2661417E-01 Metallicity 0.1708433E+01 Ellipticity -0.7575643E+01 Gb(Abramov) 0.3221390E-01 Vb(Abramov) -0.3056853E-01 Hb(Abramov) 0.1645376E-02 Ex_ueg -0.7748714E-02 Ec_ueg -0.1487971E-02 Delta_ex -0.9128032E-02 Delta_ec 0.2417326E-02 Delta_et -0.2276301E-01 Pxc 0.5207572E+01 Qxc -0.3776087E+01 3,+1 60 3 +1 1.190965 1.250282 -0.207448 Rho 0.6583382E-02 |GRAD(Rho)| 0.6153893E-13 GRAD(Rho)x -0.1060369E-13 GRAD(Rho)y 0.1072252E-13 GRAD(Rho)z -0.5966263E-13 Laplacian 0.2567713E-01 (-1/4)Del**2(Rho)) -0.6419281E-02 Diamond 0.4795758E-03 Metallicity 0.6206049E+00 Ellipticity -0.1351099E+01 Gb(Abramov) 0.4943494E-02 Vb(Abramov) -0.3467706E-02 Hb(Abramov) 0.1475788E-02 Ex_ueg -0.9112771E-03 Ec_ueg -0.2156759E-03 Delta_ex -0.1098410E-02 Delta_ec 0.3634334E-03 Delta_et -0.2315909E-02 Pxc 0.4225215E+01 Qxc -0.3022314E+01 3,+1 61 3 +1 -1.355007 2.335481 0.964633 Rho 0.6442186E-02 |GRAD(Rho)| 0.3221180E-13 GRAD(Rho)x -0.1503020E-13 GRAD(Rho)y 0.2817708E-13 GRAD(Rho)z -0.4212534E-14 Laplacian 0.2553533E-01 (-1/4)Del**2(Rho)) -0.6383833E-02 Diamond 0.6115475E-03 Metallicity 0.6019038E+00 Ellipticity -0.1687638E+01 Gb(Abramov) 0.4896297E-02 Vb(Abramov) -0.3408762E-02 Hb(Abramov) 0.1487535E-02 Ex_ueg -0.8853114E-03 Ec_ueg -0.2094943E-03 Delta_ex -0.1184849E-02 Delta_ec 0.5369713E-03 Delta_et -0.3250237E-02 Pxc 0.4225945E+01 Qxc -0.2206540E+01 3,+1 62 3 +3 1.309256 2.241082 -0.186670 Rho 0.3895642E-02 |GRAD(Rho)| 0.9714556E-18 GRAD(Rho)x 0.3950668E-18 GRAD(Rho)y -0.5186573E-18 GRAD(Rho)z -0.7201686E-18 Laplacian 0.1602868E-01 (-1/4)Del**2(Rho)) -0.4007171E-02 Diamond 0.1520843E-03 Metallicity 0.4146488E+00 Ellipticity -0.4088359E+00 Gb(Abramov) 0.2948375E-02 Vb(Abramov) -0.1889580E-02 Hb(Abramov) 0.1058796E-02 Ex_ueg -0.4527139E-03 Ec_ueg -0.9970181E-04 Delta_ex -0.6109108E-03 Delta_ec 0.2382533E-03 Delta_et -0.1310143E-02 Pxc 0.4540679E+01 Qxc -0.2564123E+01 3,+3 63 3 +1 -0.447231 -2.119698 1.252121 Rho 0.3107256E-01 |GRAD(Rho)| 0.4003231E-16 GRAD(Rho)x 0.3497332E-16 GRAD(Rho)y -0.1516139E-16 GRAD(Rho)z -0.1223049E-16 Laplacian 0.1263313E+00 (-1/4)Del**2(Rho)) -0.3158282E-01 Diamond 0.2141118E-01 Metallicity 0.1675190E+01 Ellipticity -0.3690439E+01 Gb(Abramov) 0.2987309E-01 Vb(Abramov) -0.2816335E-01 Hb(Abramov) 0.1709738E-02 Ex_ueg -0.7214748E-02 Ec_ueg -0.1399063E-02 Delta_ex -0.8258530E-02 Delta_ec 0.2015611E-02 Delta_et -0.1875274E-01 Pxc 0.5156843E+01 Qxc -0.4097283E+01 3,+1 64 3 +1 -0.516081 -1.911776 -0.193113 Rho 0.2549083E-01 |GRAD(Rho)| 0.1934473E-16 GRAD(Rho)x -0.6519821E-17 GRAD(Rho)y 0.1377527E-16 GRAD(Rho)z 0.1191438E-16 Laplacian 0.9867484E-01 (-1/4)Del**2(Rho)) -0.2466871E-01 Diamond 0.1341099E-01 Metallicity 0.1541867E+01 Ellipticity -0.4011424E+01 Gb(Abramov) 0.2278512E-01 Vb(Abramov) -0.2090152E-01 Hb(Abramov) 0.1883593E-02 Ex_ueg -0.5540689E-02 Ec_ueg -0.1113459E-02 Delta_ex -0.6185448E-02 Delta_ec 0.1703778E-02 Delta_et -0.1510475E-01 Pxc 0.4976107E+01 Qxc -0.3630431E+01 3,+1 65 3 +3 1.683958 -0.827929 1.335854 Rho 0.4081080E-02 |GRAD(Rho)| 0.2528571E-17 GRAD(Rho)x -0.8168583E-18 GRAD(Rho)y -0.1706199E-17 GRAD(Rho)z 0.1677886E-17 Laplacian 0.1651707E-01 (-1/4)Del**2(Rho)) -0.4129266E-02 Diamond 0.1518302E-03 Metallicity 0.4348159E+00 Ellipticity -0.2107768E+00 Gb(Abramov) 0.3052089E-02 Vb(Abramov) -0.1974912E-02 Hb(Abramov) 0.1077177E-02 Ex_ueg -0.4816725E-03 Ec_ueg -0.1075848E-03 Delta_ex -0.6180346E-03 Delta_ec 0.2128315E-03 Delta_et -0.1213723E-02 Pxc 0.4477142E+01 Qxc -0.2903868E+01 3,+3 66 3 +1 1.353389 -0.337327 0.563015 Rho 0.6891873E-02 |GRAD(Rho)| 0.3157783E-17 GRAD(Rho)x -0.1498360E-17 GRAD(Rho)y -0.2645175E-17 GRAD(Rho)z -0.8541434E-18 Laplacian 0.2705623E-01 (-1/4)Del**2(Rho)) -0.6764058E-02 Diamond 0.5444914E-03 Metallicity 0.6356840E+00 Ellipticity -0.1373076E+01 Gb(Abramov) 0.5226006E-02 Vb(Abramov) -0.3687954E-02 Hb(Abramov) 0.1538052E-02 Ex_ueg -0.9686526E-03 Ec_ueg -0.2292148E-03 Delta_ex -0.1174650E-02 Delta_ec 0.3902263E-03 Delta_et -0.2510377E-02 Pxc 0.4225960E+01 Qxc -0.3010178E+01 3,+1 67 3 -1 -0.922716 0.857698 1.623202 Rho 0.2130034E+00 |GRAD(Rho)| 0.6405814E-14 GRAD(Rho)x 0.4544976E-14 GRAD(Rho)y -0.1311451E-14 GRAD(Rho)z -0.4319461E-14 Laplacian 0.6235129E+00 (-1/4)Del**2(Rho)) -0.1558782E+00 Diamond 0.1824390E+01 Metallicity 0.8396117E+01 Ellipticity 0.1322532E-02 Gb(Abramov) 0.3220474E+00 Vb(Abramov) -0.4882166E+00 Hb(Abramov) -0.1661692E+00 Ex_ueg -0.9395076E-01 Ec_ueg -0.1259291E-01 Delta_ex -0.7250093E-01 Delta_ec 0.1329944E-01 Delta_et -0.1795127E+00 Pxc 0.7460607E+01 Qxc -0.5451429E+01 3,-1 68 3 -1 -0.441229 0.946670 3.242948 Rho 0.8671392E-02 |GRAD(Rho)| 0.3227230E-16 GRAD(Rho)x 0.2683412E-16 GRAD(Rho)y -0.6836389E-17 GRAD(Rho)z -0.1657392E-16 Laplacian 0.3550415E-01 (-1/4)Del**2(Rho)) -0.8876036E-02 Diamond 0.2283902E-02 Metallicity 0.7103659E+00 Ellipticity 0.2876440E+00 Gb(Abramov) 0.6968230E-02 Vb(Abramov) -0.5060423E-02 Hb(Abramov) 0.1907806E-02 Ex_ueg -0.1315740E-02 Ec_ueg -0.3081755E-03 Delta_ex -0.2214951E-02 Delta_ec 0.1552251E-02 Delta_et -0.9779121E-02 Pxc 0.4269451E+01 Qxc -0.1426928E+01 3,-1 69 3 +1 0.368007 2.228495 0.700199 Rho 0.1062887E-01 |GRAD(Rho)| 0.7127151E-14 GRAD(Rho)x -0.3598102E-15 GRAD(Rho)y -0.6997492E-14 GRAD(Rho)z -0.1304577E-14 Laplacian 0.4266843E-01 (-1/4)Del**2(Rho)) -0.1066711E-01 Diamond 0.1459942E-02 Metallicity 0.8298214E+00 Ellipticity -0.1443993E+01 Gb(Abramov) 0.8586705E-02 Vb(Abramov) -0.6506301E-02 Hb(Abramov) 0.2080404E-02 Ex_ueg -0.1725974E-02 Ec_ueg -0.3966485E-03 Delta_ex -0.2035692E-02 Delta_ec 0.5611576E-03 Delta_et -0.4078061E-02 Pxc 0.4351395E+01 Qxc -0.3627665E+01 3,+1 70 3 -1 -0.429177 1.031108 0.339078 Rho 0.1604209E+00 |GRAD(Rho)| 0.7137707E-16 GRAD(Rho)x -0.5204170E-17 GRAD(Rho)y 0.4857226E-16 GRAD(Rho)z 0.5204170E-16 Laplacian 0.3971387E+00 (-1/4)Del**2(Rho)) -0.9928467E-01 Diamond 0.8899410E+00 Metallicity 0.8218125E+01 Ellipticity 0.5042312E-02 Gb(Abramov) 0.2021787E+00 Vb(Abramov) -0.3050728E+00 Hb(Abramov) -0.1028941E+00 Ex_ueg -0.6437736E-01 Ec_ueg -0.9113907E-02 Delta_ex -0.4352177E-01 Delta_ec 0.1019296E-01 Delta_et -0.1376321E+00 Pxc 0.7063639E+01 Qxc -0.4269788E+01 3,-1 71 3 -1 -0.825725 4.561752 -0.921091 Rho 0.2597412E+00 |GRAD(Rho)| 0.3252899E-15 GRAD(Rho)x 0.4163336E-16 GRAD(Rho)y 0.2450297E-16 GRAD(Rho)z 0.3216828E-15 Laplacian 0.9752804E+00 (-1/4)Del**2(Rho)) -0.2438201E+00 Diamond 0.3771524E+01 Metallicity 0.7471111E+01 Ellipticity 0.2062044E-02 Gb(Abramov) 0.4661479E+00 Vb(Abramov) -0.6884757E+00 Hb(Abramov) -0.2223278E+00 Ex_ueg -0.1223976E+00 Ec_ueg -0.1581443E-01 Delta_ex -0.1201966E+00 Delta_ec 0.2084609E-01 Delta_et -0.2883557E+00 Pxc 0.7739614E+01 Qxc -0.5765905E+01 3,-1 72 3 +1 0.191274 1.923002 -1.427531 Rho 0.2728550E-01 |GRAD(Rho)| 0.3746214E-16 GRAD(Rho)x -0.3097040E-16 GRAD(Rho)y 0.1831061E-16 GRAD(Rho)z 0.1043875E-16 Laplacian 0.1063504E+00 (-1/4)Del**2(Rho)) -0.2658760E-01 Diamond 0.1368540E-01 Metallicity 0.1602361E+01 Ellipticity -0.2485498E+01 Gb(Abramov) 0.2482556E-01 Vb(Abramov) -0.2306351E-01 Hb(Abramov) 0.1762043E-02 Ex_ueg -0.6066817E-02 Ec_ueg -0.1204460E-02 Delta_ex -0.6577468E-02 Delta_ec 0.1458738E-02 Delta_et -0.1321083E-01 Pxc 0.5036961E+01 Qxc -0.4509012E+01 3,+1 73 3 -1 0.442021 0.892314 1.302706 Rho 0.1634380E+00 |GRAD(Rho)| 0.3381877E-15 GRAD(Rho)x -0.3295975E-15 GRAD(Rho)y 0.7372575E-16 GRAD(Rho)z -0.1734723E-16 Laplacian 0.4042661E+00 (-1/4)Del**2(Rho)) -0.1010665E+00 Diamond 0.9261723E+00 Metallicity 0.8327875E+01 Ellipticity 0.5421621E-02 Gb(Abramov) 0.2076559E+00 Vb(Abramov) -0.3142453E+00 Hb(Abramov) -0.1065894E+00 Ex_ueg -0.6599672E-01 Ec_ueg -0.9309215E-02 Delta_ex -0.4450500E-01 Delta_ec 0.1032370E-01 Delta_et -0.1397338E+00 Pxc 0.7089397E+01 Qxc -0.4310953E+01 3,-1 74 3 -1 -0.641143 2.513524 -0.508000 Rho 0.6266346E-01 |GRAD(Rho)| 0.1884813E-15 GRAD(Rho)x -0.1979495E-16 GRAD(Rho)y 0.1872654E-15 GRAD(Rho)z -0.8063436E-17 Laplacian 0.2408245E+00 (-1/4)Del**2(Rho)) -0.6020613E-01 Diamond 0.1620339E+00 Metallicity 0.2828805E+01 Ellipticity 0.2523852E-01 Gb(Abramov) 0.6852266E-01 Vb(Abramov) -0.7683919E-01 Hb(Abramov) -0.8316526E-02 Ex_ueg -0.1838248E-01 Ec_ueg -0.3125975E-02 Delta_ex -0.2086764E-01 Delta_ec 0.6941080E-02 Delta_et -0.7743847E-01 Pxc 0.5880560E+01 Qxc -0.3006398E+01 3,-1 75 3 +1 1.464481 2.480865 -0.329319 Rho 0.3979141E-02 |GRAD(Rho)| 0.7664014E-17 GRAD(Rho)x 0.9791907E-18 GRAD(Rho)y -0.5665964E-17 GRAD(Rho)z -0.5067064E-17 Laplacian 0.1633738E-01 (-1/4)Del**2(Rho)) -0.4084346E-02 Diamond 0.2544113E-03 Metallicity 0.4214502E+00 Ellipticity -0.1695892E+01 Gb(Abramov) 0.3009789E-02 Vb(Abramov) -0.1935232E-02 Hb(Abramov) 0.1074557E-02 Ex_ueg -0.4656979E-03 Ec_ueg -0.1032491E-03 Delta_ex -0.7452215E-03 Delta_ec 0.4561711E-03 Delta_et -0.2336813E-02 Pxc 0.4510429E+01 Qxc -0.1633645E+01 3,+1 76 3 -1 0.004811 3.698895 0.066453 Rho 0.1440448E+00 |GRAD(Rho)| 0.3937311E-12 GRAD(Rho)x 0.3013421E-12 GRAD(Rho)y 0.2601681E-14 GRAD(Rho)z 0.2533976E-12 Laplacian 0.6099162E+00 (-1/4)Del**2(Rho)) -0.1524791E+00 Diamond 0.1184528E+01 Metallicity 0.4472040E+01 Ellipticity 0.2591376E-01 Gb(Abramov) 0.2153014E+00 Vb(Abramov) -0.2781238E+00 Hb(Abramov) -0.6282238E-01 Ex_ueg -0.5576759E-01 Ec_ueg -0.8063392E-02 Delta_ex -0.6492804E-01 Delta_ec 0.1576639E-01 Delta_et -0.2089684E+00 Pxc 0.6916145E+01 Qxc -0.4118129E+01 3,-1 77 3 -1 0.195314 -1.874915 1.418016 Rho 0.4267724E-01 |GRAD(Rho)| 0.3484850E-16 GRAD(Rho)x -0.1457373E-16 GRAD(Rho)y 0.2630037E-16 GRAD(Rho)z -0.1761574E-16 Laplacian 0.1723606E+00 (-1/4)Del**2(Rho)) -0.4309015E-01 Diamond 0.7042715E-01 Metallicity 0.2083702E+01 Ellipticity 0.6220577E-01 Gb(Abramov) 0.4369127E-01 Vb(Abramov) -0.4429240E-01 Hb(Abramov) -0.6011241E-03 Ex_ueg -0.1101489E-01 Ec_ueg -0.2014287E-02 Delta_ex -0.1363475E-01 Delta_ec 0.5139288E-02 Delta_et -0.5197137E-01 Pxc 0.5468380E+01 Qxc -0.2653043E+01 3,-1 78 3 -1 -0.272661 -0.146106 0.910686 Rho 0.1621300E+00 |GRAD(Rho)| 0.7475456E-12 GRAD(Rho)x -0.7661363E-13 GRAD(Rho)y 0.7226615E-12 GRAD(Rho)z 0.1752574E-12 Laplacian 0.3974295E+00 (-1/4)Del**2(Rho)) -0.9935737E-01 Diamond 0.9015729E+00 Metallicity 0.8358446E+01 Ellipticity 0.1174818E-01 Gb(Abramov) 0.2046505E+00 Vb(Abramov) -0.3099435E+00 Hb(Abramov) -0.1052931E+00 Ex_ueg -0.6529346E-01 Ec_ueg -0.9224480E-02 Delta_ex -0.4366386E-01 Delta_ec 0.1016653E-01 Delta_et -0.1374528E+00 Pxc 0.7078282E+01 Qxc -0.4294862E+01 3,-1 79 3 -1 -1.451002 3.751593 0.152963 Rho 0.1634827E+00 |GRAD(Rho)| 0.1223082E-15 GRAD(Rho)x -0.5727298E-16 GRAD(Rho)y -0.7677507E-17 GRAD(Rho)z 0.1077968E-15 Laplacian 0.6469193E+00 (-1/4)Del**2(Rho)) -0.1617298E+00 Diamond 0.1486249E+01 Metallicity 0.5206541E+01 Ellipticity 0.1195854E+00 Gb(Abramov) 0.2481621E+00 Vb(Abramov) -0.3345943E+00 Hb(Abramov) -0.8643223E-01 Ex_ueg -0.6602079E-01 Ec_ueg -0.9312114E-02 Delta_ex -0.7125572E-01 Delta_ec 0.1657740E-01 Delta_et -0.2245349E+00 Pxc 0.7089775E+01 Qxc -0.4298366E+01 3,-1 80 3 -1 0.525419 -1.560792 -0.185554 Rho 0.2932190E-01 |GRAD(Rho)| 0.1908355E-16 GRAD(Rho)x 0.1112112E-16 GRAD(Rho)y -0.5208167E-17 GRAD(Rho)z -0.1460745E-16 Laplacian 0.1145128E+00 (-1/4)Del**2(Rho)) -0.2862821E-01 Diamond 0.2713346E-01 Metallicity 0.1677822E+01 Ellipticity 0.2561839E+00 Gb(Abramov) 0.2709098E-01 Vb(Abramov) -0.2555375E-01 Hb(Abramov) 0.1537230E-02 Ex_ueg -0.6677921E-02 Ec_ueg -0.1308683E-02 Delta_ex -0.8177930E-02 Delta_ec 0.3272179E-02 Delta_et -0.2987230E-01 Pxc 0.5102778E+01 Qxc -0.2499231E+01 3,-1 81 3 -1 1.720294 -0.496606 3.293734 Rho 0.1351491E+00 |GRAD(Rho)| 0.1969349E-13 GRAD(Rho)x 0.8035429E-14 GRAD(Rho)y 0.1565545E-13 GRAD(Rho)z 0.8841520E-14 Laplacian 0.5703961E+00 (-1/4)Del**2(Rho)) -0.1425990E+00 Diamond 0.1013568E+01 Metallicity 0.4299903E+01 Ellipticity 0.1953335E-01 Gb(Abramov) 0.1972597E+00 Vb(Abramov) -0.2519203E+00 Hb(Abramov) -0.5466065E-01 Ex_ueg -0.5122351E-01 Ec_ueg -0.7499733E-02 Delta_ex -0.5964409E-01 Delta_ec 0.1471808E-01 Delta_et -0.1926767E+00 Pxc 0.6830045E+01 Qxc -0.4052437E+01 3,-1 82 3 +1 0.732379 -2.034268 0.415060 Rho 0.1886696E-01 |GRAD(Rho)| 0.2354980E-16 GRAD(Rho)x -0.1688474E-16 GRAD(Rho)y 0.1586021E-16 GRAD(Rho)z -0.4237044E-17 Laplacian 0.6591842E-01 (-1/4)Del**2(Rho)) -0.1647961E-01 Diamond 0.4679693E-02 Metallicity 0.1397794E+01 Ellipticity -0.1988498E+01 Gb(Abramov) 0.1482559E-01 Vb(Abramov) -0.1317156E-01 Hb(Abramov) 0.1654021E-02 Ex_ueg -0.3709549E-02 Ec_ueg -0.7851820E-03 Delta_ex -0.3619834E-02 Delta_ec 0.7869240E-03 Delta_et -0.6608864E-02 Pxc 0.4724444E+01 Qxc -0.4599979E+01 3,+1 83 3 +1 0.720326 -0.421303 1.976909 Rho 0.1006039E-01 |GRAD(Rho)| 0.5465516E-16 GRAD(Rho)x 0.4185112E-16 GRAD(Rho)y -0.2701351E-16 GRAD(Rho)z 0.2249312E-16 Laplacian 0.3948918E-01 (-1/4)Del**2(Rho)) -0.9872295E-02 Diamond 0.1295869E-02 Metallicity 0.8181379E+00 Ellipticity -0.1488422E+01 Gb(Abramov) 0.7927680E-02 Vb(Abramov) -0.5983065E-02 Hb(Abramov) 0.1944615E-02 Ex_ueg -0.1604002E-02 Ec_ueg -0.3707870E-03 Delta_ex -0.1872832E-02 Delta_ec 0.5471377E-03 Delta_et -0.3899286E-02 Pxc 0.4325940E+01 Qxc -0.3422963E+01 3,+1 84 3 +1 0.096835 0.865208 2.898635 Rho 0.7239172E-02 |GRAD(Rho)| 0.7232626E-17 GRAD(Rho)x -0.5740269E-18 GRAD(Rho)y 0.1601557E-17 GRAD(Rho)z 0.7029679E-17 Laplacian 0.2939901E-01 (-1/4)Del**2(Rho)) -0.7349752E-02 Diamond 0.8124376E-03 Metallicity 0.6349828E+00 Ellipticity -0.1692569E+01 Gb(Abramov) 0.5677663E-02 Vb(Abramov) -0.4005573E-02 Hb(Abramov) 0.1672090E-02 Ex_ueg -0.1034277E-02 Ec_ueg -0.2445107E-03 Delta_ex -0.1393986E-02 Delta_ec 0.6061345E-03 Delta_et -0.3798711E-02 Pxc 0.4229988E+01 Qxc -0.2299796E+01 3,+1 85 3 -1 0.783507 -3.499629 2.719506 Rho 0.2431836E+00 |GRAD(Rho)| 0.2457242E-15 GRAD(Rho)x 0.6179952E-17 GRAD(Rho)y -0.2156478E-15 GRAD(Rho)z 0.1176359E-15 Laplacian 0.8799519E+00 (-1/4)Del**2(Rho)) -0.2199880E+00 Diamond 0.3160986E+01 Metallicity 0.7419556E+01 Ellipticity 0.2142320E-02 Gb(Abramov) 0.4186942E+00 Vb(Abramov) -0.6174004E+00 Hb(Abramov) -0.1987062E+00 Ex_ueg -0.1121065E+00 Ec_ueg -0.1465946E-01 Delta_ex -0.1066781E+00 Delta_ec 0.1935433E-01 Delta_et -0.2681670E+00 Pxc 0.7647380E+01 Qxc -0.5511847E+01 3,-1 86 3 -1 1.140220 -3.007653 1.358180 Rho 0.1913607E+00 |GRAD(Rho)| 0.5836348E-12 GRAD(Rho)x -0.3109434E-12 GRAD(Rho)y 0.1025404E-12 GRAD(Rho)z 0.4831451E-12 Laplacian 0.7052883E+00 (-1/4)Del**2(Rho)) -0.1763221E+00 Diamond 0.1925025E+01 Metallicity 0.6208707E+01 Ellipticity 0.6047800E-01 Gb(Abramov) 0.3000034E+00 Vb(Abramov) -0.4236847E+00 Hb(Abramov) -0.1236813E+00 Ex_ueg -0.8144331E-01 Ec_ueg -0.1114196E-01 Delta_ex -0.8056394E-01 Delta_ec 0.1693501E-01 Delta_et -0.2323566E+00 Pxc 0.7309601E+01 Qxc -0.4757242E+01 3,-1 87 3 -1 0.783449 2.282025 -2.234799 Rho 0.1606678E+00 |GRAD(Rho)| 0.7104514E-15 GRAD(Rho)x 0.3116133E-15 GRAD(Rho)y -0.5872581E-15 GRAD(Rho)z -0.2505320E-15 Laplacian 0.6177529E+00 (-1/4)Del**2(Rho)) -0.1544382E+00 Diamond 0.1353426E+01 Metallicity 0.5296796E+01 Ellipticity 0.5326602E-01 Gb(Abramov) 0.2392968E+00 Vb(Abramov) -0.3241553E+00 Hb(Abramov) -0.8485855E-01 Ex_ueg -0.6450949E-01 Ec_ueg -0.9129869E-02 Delta_ex -0.6742021E-01 Delta_ec 0.1530640E-01 Delta_et -0.2053766E+00 Pxc 0.7065763E+01 Qxc -0.4404708E+01 3,-1 88 3 -1 0.302160 1.405630 -1.424030 Rho 0.3150799E-01 |GRAD(Rho)| 0.1172563E-13 GRAD(Rho)x 0.7293940E-14 GRAD(Rho)y -0.4947821E-14 GRAD(Rho)z -0.7733556E-14 Laplacian 0.1228922E+00 (-1/4)Del**2(Rho)) -0.3072304E-01 Diamond 0.3215566E-01 Metallicity 0.1762477E+01 Ellipticity 0.1816129E+00 Gb(Abramov) 0.2950680E-01 Vb(Abramov) -0.2829056E-01 Hb(Abramov) 0.1216240E-02 Ex_ueg -0.7349863E-02 Ec_ueg -0.1421650E-02 Delta_ex -0.8935732E-02 Delta_ec 0.3516598E-02 Delta_et -0.3274544E-01 Pxc 0.5169952E+01 Qxc -0.2541016E+01 3,-1 89 3 -1 1.244475 0.673956 4.029226 Rho 0.1489508E+00 |GRAD(Rho)| 0.6158955E-14 GRAD(Rho)x -0.5746448E-14 GRAD(Rho)y 0.2448129E-15 GRAD(Rho)z 0.2202530E-14 Laplacian 0.5702830E+00 (-1/4)Del**2(Rho)) -0.1425707E+00 Diamond 0.1164996E+01 Metallicity 0.5057404E+01 Ellipticity 0.1438581E+00 Gb(Abramov) 0.2152201E+00 Vb(Abramov) -0.2878696E+00 Hb(Abramov) -0.7264940E-01 Ex_ueg -0.5831438E-01 Ec_ueg -0.8376387E-02 Delta_ex -0.6132873E-01 Delta_ec 0.1483606E-01 Delta_et -0.1980833E+00 Pxc 0.6961759E+01 Qxc -0.4133761E+01 3,-1 90 3 -1 0.154288 1.135761 -2.799259 Rho 0.8948826E-01 |GRAD(Rho)| 0.2074767E-15 GRAD(Rho)x 0.1878516E-15 GRAD(Rho)y -0.1905824E-17 GRAD(Rho)z 0.8806093E-16 Laplacian 0.3530661E+00 (-1/4)Del**2(Rho)) -0.8826652E-01 Diamond 0.3820433E+00 Metallicity 0.3494357E+01 Ellipticity 0.1183877E-01 Gb(Abramov) 0.1102501E+00 Vb(Abramov) -0.1322337E+00 Hb(Abramov) -0.2198361E-01 Ex_ueg -0.2956241E-01 Ec_ueg -0.4692817E-02 Delta_ex -0.3349650E-01 Delta_ec 0.1001597E-01 Delta_et -0.1215456E+00 Pxc 0.6299502E+01 Qxc -0.3344310E+01 3,-1 91 3 +1 2.094784 -0.045252 -1.121060 Rho 0.1166953E-01 |GRAD(Rho)| 0.9978285E-17 GRAD(Rho)x -0.5743158E-17 GRAD(Rho)y -0.5671466E-17 GRAD(Rho)z -0.5866581E-17 Laplacian 0.5791832E-01 (-1/4)Del**2(Rho)) -0.1447958E-01 Diamond 0.2265884E-02 Metallicity 0.7143090E+00 Ellipticity -0.1268734E+01 Gb(Abramov) 0.1137687E-01 Vb(Abramov) -0.8274159E-02 Hb(Abramov) 0.3102711E-02 Ex_ueg -0.1954893E-02 Ec_ueg -0.4443349E-03 Delta_ex -0.2835748E-02 Delta_ec 0.7690593E-03 Delta_et -0.5713884E-02 Pxc 0.4399592E+01 Qxc -0.3687295E+01 3,+1 92 3 -1 1.127884 0.357504 -2.263876 Rho 0.1201586E+00 |GRAD(Rho)| 0.2188624E-13 GRAD(Rho)x -0.1349170E-13 GRAD(Rho)y 0.1692323E-13 GRAD(Rho)z -0.3253576E-14 Laplacian 0.5030192E+00 (-1/4)Del**2(Rho)) -0.1257548E+00 Diamond 0.7795049E+00 Metallicity 0.4008234E+01 Ellipticity 0.2092735E-01 Gb(Abramov) 0.1678456E+00 Vb(Abramov) -0.2099365E+00 Hb(Abramov) -0.4209085E-01 Ex_ueg -0.4379165E-01 Ec_ueg -0.6561602E-02 Delta_ex -0.5117604E-01 Delta_ec 0.1343075E-01 Delta_et -0.1726134E+00 Pxc 0.6673927E+01 Qxc -0.3810364E+01 3,-1 93 3 -1 1.395965 3.547529 1.198192 Rho 0.1331214E+00 |GRAD(Rho)| 0.2909106E-15 GRAD(Rho)x 0.2852671E-15 GRAD(Rho)y -0.5564329E-16 GRAD(Rho)z -0.1246832E-16 Laplacian 0.5692461E+00 (-1/4)Del**2(Rho)) -0.1423115E+00 Diamond 0.9901860E+00 Metallicity 0.4201387E+01 Ellipticity 0.9902499E-02 Gb(Abramov) 0.1945253E+00 Vb(Abramov) -0.2467391E+00 Hb(Abramov) -0.5221380E-01 Ex_ueg -0.5020135E-01 Ec_ueg -0.7371960E-02 Delta_ex -0.5926937E-01 Delta_ec 0.1467688E-01 Delta_et -0.1915586E+00 Pxc 0.6809771E+01 Qxc -0.4038282E+01 3,-1 94 3 +1 2.023206 -0.990332 1.468994 Rho 0.4251263E-02 |GRAD(Rho)| 0.1070255E-13 GRAD(Rho)x 0.7959289E-14 GRAD(Rho)y 0.5925165E-14 GRAD(Rho)z 0.4010828E-14 Laplacian 0.1714259E-01 (-1/4)Del**2(Rho)) -0.4285647E-02 Diamond 0.3068821E-03 Metallicity 0.4484700E+00 Ellipticity -0.2209867E+01 Gb(Abramov) 0.3177428E-02 Vb(Abramov) -0.2069210E-02 Hb(Abramov) 0.1108218E-02 Ex_ueg -0.5086382E-03 Ec_ueg -0.1148353E-03 Delta_ex -0.8095480E-03 Delta_ec 0.5097716E-03 Delta_et -0.2648953E-02 Pxc 0.4429286E+01 Qxc -0.1588060E+01 3,+1 95 3 -1 1.802239 -2.674585 -1.652808 Rho 0.2424211E+00 |GRAD(Rho)| 0.5870195E-10 GRAD(Rho)x -0.3195410E-10 GRAD(Rho)y 0.3520941E-10 GRAD(Rho)z 0.3442603E-10 Laplacian 0.8490310E+00 (-1/4)Del**2(Rho)) -0.2122578E+00 Diamond 0.3065478E+01 Metallicity 0.7649627E+01 Ellipticity 0.1000027E-01 Gb(Abramov) 0.4121206E+00 Vb(Abramov) -0.6119835E+00 Hb(Abramov) -0.1998629E+00 Ex_ueg -0.1116381E+00 Ec_ueg -0.1460664E-01 Delta_ex -0.1029872E+00 Delta_ec 0.1894562E-01 Delta_et -0.2636148E+00 Pxc 0.7642968E+01 Qxc -0.5435939E+01 3,-1 96 3 -1 2.040216 -1.527170 -0.583041 Rho 0.9381924E-01 |GRAD(Rho)| 0.4864369E-14 GRAD(Rho)x -0.3022661E-14 GRAD(Rho)y -0.2840088E-14 GRAD(Rho)z -0.2541556E-14 Laplacian 0.3972275E+00 (-1/4)Del**2(Rho)) -0.9930688E-01 Diamond 0.4597277E+00 Metallicity 0.3360421E+01 Ellipticity 0.3763699E-01 Gb(Abramov) 0.1218234E+00 Vb(Abramov) -0.1443399E+00 Hb(Abramov) -0.2251653E-01 Ex_ueg -0.3148529E-01 Ec_ueg -0.4952190E-02 Delta_ex -0.3818541E-01 Delta_ec 0.1130876E-01 Delta_et -0.1387592E+00 Pxc 0.6357851E+01 Qxc -0.3376621E+01 3,-1 97 3 -1 1.889421 1.385673 -1.762835 Rho 0.1570522E+00 |GRAD(Rho)| 0.1930477E-13 GRAD(Rho)x -0.1313530E-13 GRAD(Rho)y 0.2267823E-14 GRAD(Rho)z -0.1396406E-13 Laplacian 0.6613987E+00 (-1/4)Del**2(Rho)) -0.1653497E+00 Diamond 0.1400679E+01 Metallicity 0.4763101E+01 Ellipticity 0.2648164E-01 Gb(Abramov) 0.2414960E+00 Vb(Abramov) -0.3176423E+00 Hb(Abramov) -0.7614630E-01 Ex_ueg -0.6258117E-01 Ec_ueg -0.8896473E-02 Delta_ex -0.7169022E-01 Delta_ec 0.1632716E-01 Delta_et -0.2180535E+00 Pxc 0.7034380E+01 Qxc -0.4390856E+01 3,-1 98 3 -1 2.324583 0.866815 0.954066 Rho 0.3837026E-01 |GRAD(Rho)| 0.1632220E-15 GRAD(Rho)x 0.1526576E-15 GRAD(Rho)y -0.5773985E-16 GRAD(Rho)z -0.1785545E-17 Laplacian 0.1422170E+00 (-1/4)Del**2(Rho)) -0.3555425E-01 Diamond 0.4792915E-01 Metallicity 0.2115045E+01 Ellipticity 0.7962365E-01 Gb(Abramov) 0.3623598E-01 Vb(Abramov) -0.3691770E-01 Hb(Abramov) -0.6817209E-03 Ex_ueg -0.9558243E-02 Ec_ueg -0.1782909E-02 Delta_ex -0.1081288E-01 Delta_ec 0.3985466E-02 Delta_et -0.3914307E-01 Pxc 0.5361039E+01 Qxc -0.2713079E+01 3,-1 99 3 -1 1.583903 1.471057 -3.233223 Rho 0.2466715E+00 |GRAD(Rho)| 0.2404020E-15 GRAD(Rho)x -0.1172565E-15 GRAD(Rho)y 0.1458252E-16 GRAD(Rho)z 0.2093594E-15 Laplacian 0.8617713E+00 (-1/4)Del**2(Rho)) -0.2154428E+00 Diamond 0.3178602E+01 Metallicity 0.7758054E+01 Ellipticity 0.5231510E-02 Gb(Abramov) 0.4221981E+00 Vb(Abramov) -0.6289533E+00 Hb(Abramov) -0.2067552E+00 Ex_ueg -0.1142555E+00 Ec_ueg -0.1490151E-01 Delta_ex -0.1050152E+00 Delta_ec 0.1914311E-01 Delta_et -0.2665793E+00 Pxc 0.7667374E+01 Qxc -0.5485793E+01 3,-1 100 3 +1 1.841863 1.640484 2.542835 Rho 0.2866752E-01 |GRAD(Rho)| 0.1371996E-15 GRAD(Rho)x 0.8763848E-16 GRAD(Rho)y 0.6764721E-16 GRAD(Rho)z -0.8103761E-16 Laplacian 0.1146937E+00 (-1/4)Del**2(Rho)) -0.2867342E-01 Diamond 0.1859888E-01 Metallicity 0.1613333E+01 Ellipticity -0.5082843E+01 Gb(Abramov) 0.2682557E-01 Vb(Abramov) -0.2497773E-01 Hb(Abramov) 0.1847845E-02 Ex_ueg -0.6479954E-02 Ec_ueg -0.1275083E-02 Delta_ex -0.7444094E-02 Delta_ec 0.2024729E-02 Delta_et -0.1846406E-01 Pxc 0.5081985E+01 Qxc -0.3676588E+01 3,+1 101 3 -1 1.697858 2.220406 1.663564 Rho 0.4236851E-01 |GRAD(Rho)| 0.6738089E-16 GRAD(Rho)x 0.1450258E-16 GRAD(Rho)y 0.6458118E-16 GRAD(Rho)z 0.1261470E-16 Laplacian 0.1705461E+00 (-1/4)Del**2(Rho)) -0.4263652E-01 Diamond 0.6901639E-01 Metallicity 0.2080543E+01 Ellipticity 0.5123441E-01 Gb(Abramov) 0.4320887E-01 Vb(Abramov) -0.4378121E-01 Hb(Abramov) -0.5723464E-03 Ex_ueg -0.1090877E-01 Ec_ueg -0.1997592E-02 Delta_ex -0.1346768E-01 Delta_ec 0.5086891E-02 Delta_et -0.5134196E-01 Pxc 0.5460962E+01 Qxc -0.2647526E+01 3,-1 102 3 -1 1.660636 0.764041 2.524127 Rho 0.5422363E-01 |GRAD(Rho)| 0.1319954E-14 GRAD(Rho)x -0.5092271E-15 GRAD(Rho)y 0.3697602E-15 GRAD(Rho)z -0.1160277E-14 Laplacian 0.2127978E+00 (-1/4)Del**2(Rho)) -0.5319944E-01 Diamond 0.1211654E+00 Metallicity 0.2515516E+01 Ellipticity 0.2060987E-01 Gb(Abramov) 0.5777030E-01 Vb(Abramov) -0.6234117E-01 Hb(Abramov) -0.4570863E-02 Ex_ueg -0.1515781E-01 Ec_ueg -0.2649637E-02 Delta_ex -0.1790616E-01 Delta_ec 0.6386347E-02 Delta_et -0.6879207E-01 Pxc 0.5720713E+01 Qxc -0.2803818E+01 3,-1 103 3 +1 2.473762 0.714593 1.642241 Rho 0.2912503E-01 |GRAD(Rho)| 0.6770481E-14 GRAD(Rho)x 0.5336737E-14 GRAD(Rho)y -0.1184646E-14 GRAD(Rho)z -0.3994403E-14 Laplacian 0.1143678E+00 (-1/4)Del**2(Rho)) -0.2859195E-01 Diamond 0.1829656E-01 Metallicity 0.1661193E+01 Ellipticity -0.4669224E+01 Gb(Abramov) 0.2697743E-01 Vb(Abramov) -0.2536290E-01 Hb(Abramov) 0.1614526E-02 Ex_ueg -0.6618206E-02 Ec_ueg -0.1298564E-02 Delta_ex -0.7396185E-02 Delta_ec 0.1914854E-02 Delta_et -0.1754060E-01 Pxc 0.5096557E+01 Qxc -0.3862532E+01 3,+1 104 3 +1 2.439450 1.746057 1.134252 Rho 0.2155252E-01 |GRAD(Rho)| 0.3620544E-16 GRAD(Rho)x 0.3106793E-16 GRAD(Rho)y -0.1384186E-16 GRAD(Rho)z -0.1241052E-16 Laplacian 0.7545658E-01 (-1/4)Del**2(Rho)) -0.1886415E-01 Diamond 0.6898190E-02 Metallicity 0.1524331E+01 Ellipticity -0.2466357E+01 Gb(Abramov) 0.1736863E-01 Vb(Abramov) -0.1587312E-01 Hb(Abramov) 0.1495515E-02 Ex_ueg -0.4429782E-02 Ec_ueg -0.9167563E-03 Delta_ex -0.4359507E-02 Delta_ec 0.1009038E-02 Delta_et -0.8675195E-02 Pxc 0.4832017E+01 Qxc -0.4320461E+01 3,+1 105 3 -1 2.239208 1.472178 3.467072 Rho 0.9656437E-01 |GRAD(Rho)| 0.2690823E-15 GRAD(Rho)x -0.5166308E-16 GRAD(Rho)y -0.2640303E-15 GRAD(Rho)z 0.4919144E-17 Laplacian 0.3563379E+00 (-1/4)Del**2(Rho)) -0.8908447E-01 Diamond 0.4273008E+00 Metallicity 0.3930484E+01 Ellipticity 0.8836231E-02 Gb(Abramov) 0.1177472E+00 Vb(Abramov) -0.1464099E+00 Hb(Abramov) -0.2866269E-01 Ex_ueg -0.3271957E-01 Ec_ueg -0.5117408E-02 Delta_ex -0.3448863E-01 Delta_ec 0.1009050E-01 Delta_et -0.1245575E+00 Pxc 0.6393778E+01 Qxc -0.3417929E+01 3,-1 106 3 -1 2.862642 0.356035 2.861970 Rho 0.1192337E+00 |GRAD(Rho)| 0.8372903E-16 GRAD(Rho)x -0.8238581E-16 GRAD(Rho)y -0.1291344E-16 GRAD(Rho)z -0.7508100E-17 Laplacian 0.4768124E+00 (-1/4)Del**2(Rho)) -0.1192031E+00 Diamond 0.7329250E+00 Metallicity 0.4174434E+01 Ellipticity 0.4583010E-01 Gb(Abramov) 0.1624030E+00 Vb(Abramov) -0.2056029E+00 Hb(Abramov) -0.4319988E-01 Ex_ueg -0.4334284E-01 Ec_ueg -0.6504227E-02 Delta_ex -0.4843220E-01 Delta_ec 0.1277490E-01 Delta_et -0.1639978E+00 Pxc 0.6663795E+01 Qxc -0.3791199E+01 3,-1 107 3 -1 3.466550 1.671669 0.635260 Rho 0.9667547E-01 |GRAD(Rho)| 0.2018239E-15 GRAD(Rho)x -0.1421290E-16 GRAD(Rho)y -0.1914769E-15 GRAD(Rho)z -0.6218916E-16 Laplacian 0.3883276E+00 (-1/4)Del**2(Rho)) -0.9708190E-01 Diamond 0.4660998E+00 Metallicity 0.3613617E+01 Ellipticity 0.2334440E-01 Gb(Abramov) 0.1231907E+00 Vb(Abramov) -0.1492996E+00 Hb(Abramov) -0.2610883E-01 Ex_ueg -0.3276977E-01 Ec_ueg -0.5124108E-02 Delta_ex -0.3759107E-01 Delta_ec 0.1098697E-01 Delta_et -0.1356476E+00 Pxc 0.6395216E+01 Qxc -0.3421424E+01 3,-1 108 3 -1 2.962646 1.032910 -0.450298 Rho 0.1270158E+00 |GRAD(Rho)| 0.3201731E-15 GRAD(Rho)x -0.2240436E-15 GRAD(Rho)y 0.9720550E-16 GRAD(Rho)z -0.2070420E-15 Laplacian 0.5286978E+00 (-1/4)Del**2(Rho)) -0.1321745E+00 Diamond 0.8915965E+00 Metallicity 0.4183138E+01 Ellipticity 0.2995876E-01 Gb(Abramov) 0.1802670E+00 Vb(Abramov) -0.2283595E+00 Hb(Abramov) -0.4809250E-01 Ex_ueg -0.4715513E-01 Ec_ueg -0.6988869E-02 Delta_ex -0.5470457E-01 Delta_ec 0.1428310E-01 Delta_et -0.1859340E+00 Pxc 0.6747176E+01 Qxc -0.3830022E+01 3,-1 109 3 -1 3.047435 -0.248716 0.107525 Rho 0.1891050E+00 |GRAD(Rho)| 0.2411468E-15 GRAD(Rho)x 0.1978127E-15 GRAD(Rho)y -0.5767956E-16 GRAD(Rho)z 0.1252796E-15 Laplacian 0.7913046E+00 (-1/4)Del**2(Rho)) -0.1978262E+00 Diamond 0.2098107E+01 Metallicity 0.5425517E+01 Ellipticity 0.2966804E-01 Gb(Abramov) 0.3107690E+00 Vb(Abramov) -0.4237118E+00 Hb(Abramov) -0.1129428E+00 Ex_ueg -0.8016578E-01 Ec_ueg -0.1099225E-01 Delta_ex -0.8989078E-01 Delta_ec 0.1865398E-01 Delta_et -0.2543614E+00 Pxc 0.7292938E+01 Qxc -0.4818851E+01 3,-1 110 3 -1 3.498374 0.451337 1.373464 Rho 0.1590350E+00 |GRAD(Rho)| 0.3620159E-14 GRAD(Rho)x 0.2361431E-14 GRAD(Rho)y -0.2740911E-14 GRAD(Rho)z -0.1288574E-15 Laplacian 0.6123468E+00 (-1/4)Del**2(Rho)) -0.1530867E+00 Diamond 0.1346368E+01 Metallicity 0.5253358E+01 Ellipticity 0.3560731E-01 Gb(Abramov) 0.2360944E+00 Vb(Abramov) -0.3191020E+00 Hb(Abramov) -0.8300764E-01 Ex_ueg -0.6363686E-01 Ec_ueg -0.9024372E-02 Delta_ex -0.6685581E-01 Delta_ec 0.1555969E-01 Delta_et -0.2093850E+00 Pxc 0.7051667E+01 Qxc -0.4296732E+01 3,-1 111 3 -1 -2.468102 4.369960 0.909917 Rho 0.3306695E+00 |GRAD(Rho)| 0.1215326E-14 GRAD(Rho)x 0.1200598E-14 GRAD(Rho)y -0.1855917E-15 GRAD(Rho)z -0.3370693E-16 Laplacian -0.1792927E+01 (-1/4)Del**2(Rho)) 0.4482318E+00 Diamond 0.6392093E+01 Metallicity -0.6077253E+01 Ellipticity 0.3467249E-02 Gb(Abramov) 0.1551818E+00 Vb(Abramov) -0.7585955E+00 Hb(Abramov) -0.6034137E+00 Ex_ueg -0.1688796E+00 Ec_ueg -0.2093281E-01 Delta_ex 0.1812921E+00 Delta_ec 0.6177829E-01 Delta_et -0.1489242E+01 Pxc 0.8067699E+01 Qxc 0.2934560E+01 3,-1 112 3 -1 -1.134595 -1.518882 0.454828 Rho 0.6592123E-01 |GRAD(Rho)| 0.1528397E-15 GRAD(Rho)x -0.1430266E-15 GRAD(Rho)y -0.4820210E-16 GRAD(Rho)z -0.2408157E-16 Laplacian 0.2515322E+00 (-1/4)Del**2(Rho)) -0.6288304E-01 Diamond 0.1821360E+00 Metallicity 0.2947102E+01 Ellipticity 0.2232633E-01 Gb(Abramov) 0.7280915E-01 Vb(Abramov) -0.8273526E-01 Hb(Abramov) -0.9926108E-02 Ex_ueg -0.1966764E-01 Ec_ueg -0.3312205E-02 Delta_ex -0.2210662E-01 Delta_ec 0.7290350E-02 Delta_et -0.8238492E-01 Pxc 0.5937928E+01 Qxc -0.3032312E+01 3,-1 113 3 -1 -1.331365 1.195867 -1.244913 Rho 0.5130050E-01 |GRAD(Rho)| 0.5778907E-12 GRAD(Rho)x 0.4000011E-12 GRAD(Rho)y 0.9596821E-13 GRAD(Rho)z 0.4058902E-12 Laplacian 0.2024111E+00 (-1/4)Del**2(Rho)) -0.5060278E-01 Diamond 0.1033800E+00 Metallicity 0.2411283E+01 Ellipticity 0.3439898E-01 Gb(Abramov) 0.5407145E-01 Vb(Abramov) -0.5754013E-01 Hb(Abramov) -0.3468674E-02 Ex_ueg -0.1407820E-01 Ec_ueg -0.2486886E-02 Delta_ex -0.1664948E-01 Delta_ec 0.5816264E-02 Delta_et -0.6167753E-01 Pxc 0.5660976E+01 Qxc -0.2862573E+01 3,-1 114 3 -1 -1.403835 0.945509 -2.681402 Rho 0.2001521E+00 |GRAD(Rho)| 0.3393178E-15 GRAD(Rho)x 0.2423734E-15 GRAD(Rho)y -0.3339682E-16 GRAD(Rho)z -0.2351092E-15 Laplacian 0.7443543E+00 (-1/4)Del**2(Rho)) -0.1860886E+00 Diamond 0.2156759E+01 Metallicity 0.6340164E+01 Ellipticity 0.5531512E-01 Gb(Abramov) 0.3206977E+00 Vb(Abramov) -0.4553069E+00 Hb(Abramov) -0.1346091E+00 Ex_ueg -0.8646997E-01 Ec_ueg -0.1172820E-01 Delta_ex -0.8608642E-01 Delta_ec 0.1780833E-01 Delta_et -0.2458477E+00 Pxc 0.7372828E+01 Qxc -0.4834053E+01 3,-1 115 3 -1 -1.525162 3.208454 -1.169284 Rho 0.1228377E+00 |GRAD(Rho)| 0.1387292E-12 GRAD(Rho)x 0.8950665E-13 GRAD(Rho)y 0.7601477E-13 GRAD(Rho)z 0.7386549E-13 Laplacian 0.4651372E+00 (-1/4)Del**2(Rho)) -0.1162843E+00 Diamond 0.7534091E+00 Metallicity 0.4496951E+01 Ellipticity 0.1764020E-01 Gb(Abramov) 0.1646770E+00 Vb(Abramov) -0.2130697E+00 Hb(Abramov) -0.4839271E-01 Ex_ueg -0.4509835E-01 Ec_ueg -0.6728152E-02 Delta_ex -0.4774426E-01 Delta_ec 0.1266260E-01 Delta_et -0.1638855E+00 Pxc 0.6702932E+01 Qxc -0.3770494E+01 3,-1 116 3 -1 -0.302488 -3.000780 1.820132 Rho 0.1661204E+00 |GRAD(Rho)| 0.2094985E-15 GRAD(Rho)x 0.1922833E-15 GRAD(Rho)y -0.7125241E-16 GRAD(Rho)z 0.4289375E-16 Laplacian 0.6270019E+00 (-1/4)Del**2(Rho)) -0.1567505E+00 Diamond 0.1437724E+01 Metallicity 0.5517163E+01 Ellipticity 0.6676120E-01 Gb(Abramov) 0.2486366E+00 Vb(Abramov) -0.3405228E+00 Hb(Abramov) -0.9188615E-01 Ex_ueg -0.6744487E-01 Ec_ueg -0.9483313E-02 Delta_ex -0.6906873E-01 Delta_ec 0.1552551E-01 Delta_et -0.2094948E+00 Pxc 0.7111952E+01 Qxc -0.4448724E+01 3,-1 117 3 -1 0.414352 -2.467827 -1.133101 Rho 0.1999371E+00 |GRAD(Rho)| 0.3811767E-15 GRAD(Rho)x -0.3716103E-15 GRAD(Rho)y 0.5513168E-16 GRAD(Rho)z -0.6451342E-16 Laplacian 0.7405586E+00 (-1/4)Del**2(Rho)) -0.1851396E+00 Diamond 0.2112769E+01 Metallicity 0.6361254E+01 Ellipticity 0.6038181E-01 Gb(Abramov) 0.3197132E+00 Vb(Abramov) -0.4542867E+00 Hb(Abramov) -0.1345735E+00 Ex_ueg -0.8634614E-01 Ec_ueg -0.1171381E-01 Delta_ex -0.8541880E-01 Delta_ec 0.1735627E-01 Delta_et -0.2383438E+00 Pxc 0.7371313E+01 Qxc -0.4921496E+01 3,-1 118 3 -1 0.470348 0.923069 5.151252 Rho 0.3300472E+00 |GRAD(Rho)| 0.7029108E-15 GRAD(Rho)x -0.5182813E-16 GRAD(Rho)y -0.4432028E-16 GRAD(Rho)z 0.6995950E-15 Laplacian -0.1759319E+01 (-1/4)Del**2(Rho)) 0.4398297E+00 Diamond 0.6256603E+01 Metallicity -0.6173934E+01 Ellipticity 0.5043554E-02 Gb(Abramov) 0.1593601E+00 Vb(Abramov) -0.7585499E+00 Hb(Abramov) -0.5991898E+00 Ex_ueg -0.1684560E+00 Ec_ueg -0.2088668E-01 Delta_ex 0.1777682E+00 Delta_ec 0.6061035E-01 Delta_et -0.1459996E+01 Pxc 0.8065233E+01 Qxc 0.2932967E+01 3,-1 119 3 -1 1.017421 -2.012953 2.612914 Rho 0.1342171E+00 |GRAD(Rho)| 0.3372334E-12 GRAD(Rho)x -0.1212970E-12 GRAD(Rho)y -0.2777182E-12 GRAD(Rho)z -0.1479393E-12 Laplacian 0.5684516E+00 (-1/4)Del**2(Rho)) -0.1421129E+00 Diamond 0.9983658E+00 Metallicity 0.4265136E+01 Ellipticity 0.1119885E-01 Gb(Abramov) 0.1957637E+00 Vb(Abramov) -0.2494146E+00 Hb(Abramov) -0.5365084E-01 Ex_ueg -0.5075307E-01 Ec_ueg -0.7440972E-02 Delta_ex -0.5930192E-01 Delta_ec 0.1462270E-01 Delta_et -0.1910852E+00 Pxc 0.6820757E+01 Qxc -0.4055469E+01 3,-1 120 3 -1 1.451782 -2.662068 -0.160808 Rho 0.8617233E-01 |GRAD(Rho)| 0.1485975E-12 GRAD(Rho)x -0.1199422E-13 GRAD(Rho)y 0.5546724E-13 GRAD(Rho)z -0.1373345E-12 Laplacian 0.3394975E+00 (-1/4)Del**2(Rho)) -0.8487439E-01 Diamond 0.3538134E+00 Metallicity 0.3412371E+01 Ellipticity 0.2573946E-01 Gb(Abramov) 0.1048534E+00 Vb(Abramov) -0.1248324E+00 Hb(Abramov) -0.1997902E-01 Ex_ueg -0.2811095E-01 Ec_ueg -0.4495336E-02 Delta_ex -0.3199113E-01 Delta_ec 0.9814855E-02 Delta_et -0.1182524E+00 Pxc 0.6253359E+01 Qxc -0.3259460E+01 3,-1 121 3 -1 1.204587 -1.289910 -1.643152 Rho 0.1544357E+00 |GRAD(Rho)| 0.4097266E-11 GRAD(Rho)x -0.4076761E-12 GRAD(Rho)y 0.3445893E-11 GRAD(Rho)z -0.2178809E-11 Laplacian 0.6437373E+00 (-1/4)Del**2(Rho)) -0.1609343E+00 Diamond 0.1338163E+01 Metallicity 0.4758653E+01 Ellipticity 0.2303986E-01 Gb(Abramov) 0.2349280E+00 Vb(Abramov) -0.3089216E+00 Hb(Abramov) -0.7399366E-01 Ex_ueg -0.6119492E-01 Ec_ueg -0.8728065E-02 Delta_ex -0.6950626E-01 Delta_ec 0.1599511E-01 Delta_et -0.2132473E+00 Pxc 0.7011281E+01 Qxc -0.4345468E+01 3,-1 122 3 -1 2.278455 2.868882 2.655527 Rho 0.1718414E+00 |GRAD(Rho)| 0.2616814E-13 GRAD(Rho)x -0.5629340E-14 GRAD(Rho)y -0.2501543E-13 GRAD(Rho)z 0.5225909E-14 Laplacian 0.6460718E+00 (-1/4)Del**2(Rho)) -0.1615179E+00 Diamond 0.1541905E+01 Metallicity 0.5665158E+01 Ellipticity 0.6777479E-01 Gb(Abramov) 0.2601827E+00 Vb(Abramov) -0.3588475E+00 Hb(Abramov) -0.9866479E-01 Ex_ueg -0.7055949E-01 Ec_ueg -0.9856042E-02 Delta_ex -0.7176487E-01 Delta_ec 0.1584355E-01 Delta_et -0.2145991E+00 Pxc 0.7159008E+01 Qxc -0.4529596E+01 3,-1 123 3 -1 4.335196 0.528063 0.094953 Rho 0.2565107E+00 |GRAD(Rho)| 0.6930248E-14 GRAD(Rho)x -0.6532643E-14 GRAD(Rho)y 0.5829620E-15 GRAD(Rho)z 0.2238986E-14 Laplacian 0.9231886E+00 (-1/4)Del**2(Rho)) -0.2307971E+00 Diamond 0.3528440E+01 Metallicity 0.7729746E+01 Ellipticity 0.3189123E-02 Gb(Abramov) 0.4511987E+00 Vb(Abramov) -0.6716002E+00 Hb(Abramov) -0.2204015E+00 Ex_ueg -0.1203721E+00 Ec_ueg -0.1558791E-01 Delta_ex -0.1134591E+00 Delta_ec 0.1991156E-01 Delta_et -0.2758936E+00 Pxc 0.7722142E+01 Qxc -0.5698153E+01 3,-1 124 3 -1 2.615052 0.226311 4.319831 Rho 0.2487628E+00 |GRAD(Rho)| 0.5272915E-15 GRAD(Rho)x -0.2145094E-15 GRAD(Rho)y 0.5567378E-16 GRAD(Rho)z -0.4784584E-15 Laplacian 0.9256842E+00 (-1/4)Del**2(Rho)) -0.2314211E+00 Diamond 0.3426778E+01 Metallicity 0.7324750E+01 Ellipticity 0.4181276E-02 Gb(Abramov) 0.4367976E+00 Vb(Abramov) -0.6421741E+00 Hb(Abramov) -0.2053765E+00 Ex_ueg -0.1155489E+00 Ec_ueg -0.1504696E-01 Delta_ex -0.1129391E+00 Delta_ec 0.2030770E-01 Delta_et -0.2819456E+00 Pxc 0.7679215E+01 Qxc -0.5561390E+01 3,-1 125 3 -1 2.472460 4.211127 2.031154 Rho 0.2433662E+00 |GRAD(Rho)| 0.9474025E-15 GRAD(Rho)x -0.2345671E-15 GRAD(Rho)y -0.8641091E-15 GRAD(Rho)z -0.3096210E-15 Laplacian 0.8789053E+00 (-1/4)Del**2(Rho)) -0.2197263E+00 Diamond 0.3162036E+01 Metallicity 0.7437691E+01 Ellipticity 0.2340613E-02 Gb(Abramov) 0.4188603E+00 Vb(Abramov) -0.6179943E+00 Hb(Abramov) -0.1991340E+00 Ex_ueg -0.1122187E+00 Ec_ueg -0.1467212E-01 Delta_ex -0.1065824E+00 Delta_ec 0.1934522E-01 Delta_et -0.2681289E+00 Pxc 0.7648434E+01 Qxc -0.5509494E+01 3,-1 126 3 -1 2.893900 2.970297 1.303517 Rho 0.1872287E+00 |GRAD(Rho)| 0.4306220E-12 GRAD(Rho)x -0.3085730E-12 GRAD(Rho)y 0.1906904E-12 GRAD(Rho)z 0.2320673E-12 Laplacian 0.6954874E+00 (-1/4)Del**2(Rho)) -0.1738718E+00 Diamond 0.1851537E+01 Metallicity 0.6071249E+01 Ellipticity 0.5359717E-01 Gb(Abramov) 0.2918511E+00 Vb(Abramov) -0.4098304E+00 Hb(Abramov) -0.1179793E+00 Ex_ueg -0.7910702E-01 Ec_ueg -0.1086794E-01 Delta_ex -0.7902471E-01 Delta_ec 0.1682890E-01 Delta_et -0.2305098E+00 Pxc 0.7278936E+01 Qxc -0.4695773E+01 3,-1 127 3 -1 -2.221205 -1.285756 -0.474815 Rho 0.1243056E+00 |GRAD(Rho)| 0.2202820E-15 GRAD(Rho)x 0.1205243E-15 GRAD(Rho)y -0.1936656E-16 GRAD(Rho)z -0.1833657E-15 Laplacian 0.5321339E+00 (-1/4)Del**2(Rho)) -0.1330335E+00 Diamond 0.8770593E+00 Metallicity 0.4009376E+01 Ellipticity 0.2354016E-01 Gb(Abramov) 0.1775858E+00 Vb(Abramov) -0.2221382E+00 Hb(Abramov) -0.4455237E-01 Ex_ueg -0.4581834E-01 Ec_ueg -0.6819614E-02 Delta_ex -0.5481097E-01 Delta_ec 0.1450890E-01 Delta_et -0.1882767E+00 Pxc 0.6718611E+01 Qxc -0.3777747E+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 77 119 86 116 85 47 74 79 76 71 115 53 98 123 109 108 110 107 112 127 44 57 58 99 88 92 97 90 87 125 101 93 122 126 102 89 81 105 106 124 80 95 121 96 117 120 113 52 45 114 49 50 78 68 51 67 70 73 118 111 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 13 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 29 36 17 23 36 36 36 43 42 2.425126 1.926797 1.803212 1.859298 1.711194 1.735929 2.291011 1.890608 1.923948 1.713363 2.006215 2.047457 2.496627 1.718995 1.821120 1.977320 1.902304 2.093834 2.268720 1.978187 1.731511 2.341422 2.035618 1.706972 2.562562 1.975491 1.866418 2.103690 1.873117 1.711015 2.429295 1.929685 1.846781 1.811327 2.332351 1.908576 1.924910 2.082825 1.992366 1.702018 2.592154 1.713673 1.873204 2.074120 1.788944 2.118409 2.367989 1.876192 1.722343 1.811082 1.882028 2.575153 1.758705 2.974994 3.060303 1.634989 1.762101 1.754495 0.982962 0.980101 2.427030 1.927031 1.803627 1.859951 1.711231 1.735953 2.292466 1.891935 1.924196 1.713419 2.007177 2.048153 2.498050 1.719004 1.821583 1.977610 1.902887 2.094793 2.269808 1.978407 1.731530 2.342102 2.036477 1.706980 2.563858 1.976001 1.867014 2.104942 1.873939 1.711054 2.431123 1.929928 1.847392 1.811585 2.333811 1.909594 1.925175 2.083831 1.993439 1.702047 2.593679 1.713700 1.873741 2.074605 1.789421 2.119459 2.369609 1.876335 1.722359 1.811438 1.882554 2.585390 1.758743 2.986986 3.073336 1.635002 1.762146 1.754564 0.983241 0.980341 28 25 24 24 23 23 29 25 26 25 25 27 29 21 25 25 25 27 27 24 25 29 27 21 29 27 26 27 24 25 28 27 25 24 27 26 26 27 25 24 29 24 24 25 22 25 27 27 23 23 27 30 25 33 33 23 25 24 20 21 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 Mo O W W W Mo Mo O O Mo Mo W 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 2.4266 -0.7452 2.5524 2.4917 2.3786 2.3905 2.4245 -0.6260 -0.6322 2.4212 2.3391 2.5606 -1.0965 -0.8131 -1.1165 -1.1005 -0.6379 -1.0021 -0.6478 -0.9061 -0.7079 -0.9150 -0.6746 -0.9310 -0.9582 -0.6813 -0.9072 -0.7105 -0.8147 -0.7201 -0.8829 -0.8663 -0.8532 -0.9442 -0.9160 2.1224 -0.6036 -0.8663 -0.9064 -0.8998 -0.6316 0.3092 0.2977 1.9050 1.9718 2.1039 2.0969 2.1372 1.9566 1.9169 1.9931 1.9914 1.9586 1.9576 2.0635 1.9312 1.9739 1.9262 1.9298 1.8920 1.9285 1.9887 1.9432 1.9806 1.9453 1.8833 1.9396 1.9351 1.9830 1.9449 1.9723 1.9705 1.9783 1.9585 1.9580 1.9660 1.9511 1.9529 0.8832 1.9953 1.9670 1.9560 1.9549 1.9916 0.5926 0.6021 6.0769 4.7367 6.0979 6.0886 6.1027 6.0510 6.0692 4.5951 4.6036 6.0650 6.0689 6.0794 5.1318 4.8025 5.1568 5.1385 4.7134 5.0449 4.6223 4.9352 4.6875 4.9383 4.7585 4.9675 4.9978 4.6571 4.9319 4.7000 4.8130 4.7025 4.8869 4.8770 4.8520 4.9578 4.9316 1.4245 4.5688 4.8628 4.9173 4.9143 4.6029 0.0983 0.1002 3.5915 0.0367 3.2170 3.2944 3.3545 3.6019 3.5894 0.0379 0.0372 3.5552 3.6344 3.2690 0.0334 0.0368 0.0335 0.0322 0.0325 0.0287 0.0367 0.0278 0.0398 0.0315 0.0328 0.0239 0.0254 0.0412 0.0305 0.0382 0.0312 0.0394 0.0375 0.0314 0.0352 0.0353 0.0315 10.5699 0.0395 0.0365 0.0331 0.0306 0.0372 0.0000 0.0000 0.0000 0.0000 14.0289 14.0284 14.0271 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14.0274 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 Mo O W W W Mo Mo O O Mo Mo W 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 3.136389 -0.778486 2.548118 2.508821 2.469876 3.177547 3.137224 -0.885926 -0.898693 3.190654 3.157257 2.486342 -1.165562 -0.936602 -1.137699 -1.194575 -0.631680 -0.961259 -0.911154 -1.173123 -0.724559 -0.994680 -0.520138 -1.196193 -1.077589 -0.693984 -1.053443 -0.763252 -1.028770 -0.739943 -0.944614 -1.112081 -1.095877 -0.896740 -1.003887 2.265999 -0.854404 -1.017306 -1.038683 -1.035045 -0.896878 0.148336 0.136263 2.364083 -0.644244 1.975210 1.972389 1.949000 2.383993 2.359655 -0.620568 -0.633197 2.352658 2.372287 1.960321 -0.901690 -0.780601 -0.844441 -0.925913 -0.768757 -0.709963 -0.642253 -0.909330 -0.575052 -0.780869 -0.701015 -0.917852 -0.816455 -0.553333 -0.801053 -0.649292 -0.812160 -0.602225 -0.775529 -0.883513 -0.857564 -0.712196 -0.788918 1.700460 -0.579170 -0.790969 -0.825917 -0.817586 -0.629492 0.432453 0.428608 2.411372 -0.613975 2.121388 2.046374 2.016578 2.457896 2.395479 -0.585368 -0.598923 2.544388 2.433040 2.074967 -0.916598 -0.765464 -0.871053 -0.925131 -0.679393 -0.810426 -0.611276 -0.991224 -0.539367 -0.853988 -0.709704 -1.090907 -0.944505 -0.539796 -0.881284 -0.661827 -0.858202 -0.595693 -0.798067 -0.959548 -0.856293 -0.779871 -0.868662 1.721598 -0.562988 -0.793023 -0.868060 -0.879729 -0.595002 0.425067 0.357203 -0.59239382 6.65783355 7.37469479 9.95307998 -25.19058765 -28.70746875 -3.95646109 -2.72428407 11.13432268 27.91487172 -287.6388 318.2615 -101.9908 -269.0379 -2.6462 -343.0521 Jun10-2024 15:28:31 Nodes: 1 Procs: 1 Jun10-2024 15:28:35 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:41 Nodes: 1 Procs: 1 Jun10-2024 15:28:45 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun10-2024 15:28:51 Nodes: 1 Procs: 1 Jun10-2024 15:28:56 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Jun10-2024 15:29:02 Nodes: 1 Procs: 1 Jun10-2024 15:29:08 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun10-2024 15:29:14 Nodes: 1 Procs: 1 Jun10-2024 15:29:17 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun10-2024 15:29:26 Nodes: 1 Procs: 5 *** (NO TITLE) *** -1 -12.18979337 -12.38557310 -12.47925720 -12.52070246 -12.54265293 -12.57207957 -12.57957121 -12.58245678 -12.59088636 -12.59600896 -12.59802241 -12.59936399 -12.60318123 -12.60357852 -12.60454355 -12.60472768 -12.60510915 -12.60529868 -12.60556917 -12.60583211 -12.60606035 -12.60620636 -12.60629295 -12.60636221 -12.60648599 -12.60655374 -12.60662530 -12.60665119 -12.60669410 -12.60671540 -12.60674171 -12.60676938 -12.60681724 -12.60685147 -12.60687998 -12.60689774 -12.60690535 -12.60691532 -12.60692017 -12.60692376 -12.60692945 -12.60693474 GEOMETRY CONVERGED