ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar01-2024 15:01:00 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.32 0.02 0.38 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 Mar01-2024 15:01:00 Nodes: 1 Procs: 1 Mar01-2024 15:01:00 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar01-2024 15:01:01 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.62 0.04 0.69 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 Mar01-2024 15:01:00 Nodes: 1 Procs: 1 Mar01-2024 15:01:00 Nodes: 1 Procs: 1 0 Mar01-2024 15:01:01 Nodes: 1 Procs: 1 Mar01-2024 15:01:01 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar01-2024 15:01:02 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.68 0.02 0.74 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 Mar01-2024 15:01:00 Nodes: 1 Procs: 1 Mar01-2024 15:01:00 Nodes: 1 Procs: 1 0 Mar01-2024 15:01:01 Nodes: 1 Procs: 1 Mar01-2024 15:01:01 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Mar01-2024 15:01:02 Nodes: 1 Procs: 1 Mar01-2024 15:01:02 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar01-2024 15:01:03 Hydrogen (TZP) kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.42 0.02 0.47 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 Mar01-2024 15:01:00 Nodes: 1 Procs: 1 Mar01-2024 15:01:00 Nodes: 1 Procs: 1 0 Mar01-2024 15:01:01 Nodes: 1 Procs: 1 Mar01-2024 15:01:01 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0.002937 Rho 0.3190678E+03 3,-3 35 3 -3 2.477046 -2.476431 2.079417 Rho 0.3191524E+03 3,-3 36 3 -3 0.661043 -4.674436 2.513571 Rho 0.3193634E+03 3,-3 37 3 -3 2.085175 -0.114810 3.407938 Rho 0.3191367E+03 3,-3 38 3 -3 0.188718 -2.127481 -3.482812 Rho 0.3190929E+03 3,-3 39 3 -3 1.359040 3.560695 1.334716 Rho 0.3190806E+03 3,-3 40 3 -3 0.864342 -4.691795 -2.518721 Rho 0.3193942E+03 3,-3 41 3 -3 4.669700 -0.652400 -2.481253 Rho 0.3193898E+03 3,-3 42 3 -3 -0.907204 4.423503 2.822736 Rho 0.3194176E+03 3,-3 43 3 -3 4.667696 -0.753177 2.467465 Rho 0.3193636E+03 3,-3 44 3 -3 -0.251368 -0.016828 -0.000995 Rho 0.4276096E+05 3,-3 45 3 -3 -2.165083 1.343055 1.078276 Rho 0.4284162E+00 3,-3 46 3 -3 -2.170054 1.335092 -1.080286 Rho 0.4302280E+00 3,-3 47 3 -3 -1.386245 -3.065612 -0.400943 Rho 0.4442966E+00 3,-3 48 3 -1 -1.943416 0.922090 -2.352844 Rho 0.8756760E-02 |GRAD(Rho)| 0.2798707E-14 GRAD(Rho)x 0.2574107E-14 GRAD(Rho)y -0.1044357E-14 GRAD(Rho)z -0.3406651E-15 Laplacian 0.3455249E-01 (-1/4)Del**2(Rho)) -0.8638122E-02 Diamond 0.2083610E-02 Metallicity 0.7419471E+00 Ellipticity 0.2121422E+00 Gb(Abramov) 0.6826920E-02 Vb(Abramov) -0.5015717E-02 Hb(Abramov) 0.1811202E-02 Ex_ueg -0.1333039E-02 Ec_ueg -0.3119995E-03 Delta_ex -0.2085365E-02 Delta_ec 0.1378259E-02 Delta_et -0.8743516E-02 Pxc 0.4272570E+01 Qxc -0.1513043E+01 3,-1 49 3 +3 -1.079638 0.663627 -1.748947 Rho 0.4655018E-02 |GRAD(Rho)| 0.1356953E-14 GRAD(Rho)x -0.5577958E-15 GRAD(Rho)y 0.4669658E-15 GRAD(Rho)z 0.1145481E-14 Laplacian 0.1805408E-01 (-1/4)Del**2(Rho)) -0.4513519E-02 Diamond 0.1308220E-03 Metallicity 0.4953439E+00 Ellipticity -0.5213888E+00 Gb(Abramov) 0.3381637E-02 Vb(Abramov) -0.2249755E-02 Hb(Abramov) 0.1131882E-02 Ex_ueg -0.5740462E-03 Ec_ueg -0.1320972E-03 Delta_ex -0.6283787E-03 Delta_ec 0.1096174E-03 Delta_et -0.7695348E-03 Pxc 0.4345637E+01 Qxc -0.5732470E+01 3,+3 50 3 -1 -2.061804 0.916429 -0.720789 Rho 0.4659077E-01 |GRAD(Rho)| 0.9893980E-16 GRAD(Rho)x 0.2012012E-16 GRAD(Rho)y -0.7982249E-16 GRAD(Rho)z 0.5488747E-16 Laplacian 0.1214032E+00 (-1/4)Del**2(Rho)) -0.3035080E-01 Diamond 0.8510938E-01 Metallicity 0.3424125E+01 Ellipticity 0.1890113E-02 Gb(Abramov) 0.3755469E-01 Vb(Abramov) -0.4475857E-01 Hb(Abramov) -0.7203888E-02 Ex_ueg -0.1238183E-01 Ec_ueg -0.2227309E-02 Delta_ex -0.1120014E-01 Delta_ec 0.6088102E-02 Delta_et -0.6357723E-01 Pxc 0.5559099E+01 Qxc -0.1839676E+01 3,-1 51 3 -1 -1.936683 0.966445 2.387440 Rho 0.9129013E-02 |GRAD(Rho)| 0.1558079E-16 GRAD(Rho)x -0.3568115E-17 GRAD(Rho)y 0.1479935E-16 GRAD(Rho)z -0.3317952E-17 Laplacian 0.3609160E-01 (-1/4)Del**2(Rho)) -0.9022900E-02 Diamond 0.2335714E-02 Metallicity 0.7613425E+00 Ellipticity 0.1737397E+00 Gb(Abramov) 0.7160186E-02 Vb(Abramov) -0.5297473E-02 Hb(Abramov) 0.1862714E-02 Ex_ueg -0.1409127E-02 Ec_ueg -0.3287113E-03 Delta_ex -0.2209908E-02 Delta_ec 0.1464721E-02 Delta_et -0.9403328E-02 Pxc 0.4286823E+01 Qxc -0.1508757E+01 3,-1 52 3 -1 -2.058451 0.921481 0.721929 Rho 0.4650996E-01 |GRAD(Rho)| 0.1463322E-15 GRAD(Rho)x 0.5171320E-18 GRAD(Rho)y 0.1213080E-15 GRAD(Rho)z 0.8183640E-16 Laplacian 0.1201562E+00 (-1/4)Del**2(Rho)) -0.3003906E-01 Diamond 0.8434275E-01 Metallicity 0.3449664E+01 Ellipticity 0.2932367E-02 Gb(Abramov) 0.3729682E-01 Vb(Abramov) -0.4455457E-01 Hb(Abramov) -0.7257758E-02 Ex_ueg -0.1235321E-01 Ec_ueg -0.2222885E-02 Delta_ex -0.1109534E-01 Delta_ec 0.6051446E-02 Delta_et -0.6316581E-01 Pxc 0.5557285E+01 Qxc -0.1833502E+01 3,-1 53 3 +1 -1.386452 -0.094172 -1.639843 Rho 0.6049408E-02 |GRAD(Rho)| 0.4490677E-17 GRAD(Rho)x 0.4363208E-17 GRAD(Rho)y -0.8430839E-18 GRAD(Rho)z 0.6463771E-18 Laplacian 0.2258123E-01 (-1/4)Del**2(Rho)) -0.5645309E-02 Diamond 0.5437831E-03 Metallicity 0.6128962E+00 Ellipticity -0.2141909E+01 Gb(Abramov) 0.4340204E-02 Vb(Abramov) -0.3035099E-02 Hb(Abramov) 0.1305105E-02 Ex_ueg -0.8140834E-03 Ec_ueg -0.1923489E-03 Delta_ex -0.1066955E-02 Delta_ec 0.5353552E-03 Delta_et -0.3147492E-02 Pxc 0.4232326E+01 Qxc -0.1992985E+01 3,+1 54 3 -1 -2.169415 1.530439 -1.191840 Rho 0.3073679E+00 |GRAD(Rho)| 0.3957849E-13 GRAD(Rho)x -0.1954609E-14 GRAD(Rho)y 0.3236151E-13 GRAD(Rho)z -0.2270174E-13 Laplacian -0.1530760E+01 (-1/4)Del**2(Rho)) 0.3826900E+00 Diamond 0.5238967E+01 Metallicity -0.6301881E+01 Ellipticity 0.1421768E-02 Gb(Abramov) 0.1468178E+00 Vb(Abramov) -0.6763257E+00 Hb(Abramov) -0.5295079E+00 Ex_ueg -0.1532015E+00 Ec_ueg -0.1922052E-01 Delta_ex 0.1494994E+00 Delta_ec 0.5438105E-01 Delta_et -0.1266240E+01 Pxc 0.7970727E+01 Qxc 0.2749108E+01 3,-1 55 3 -1 -2.164081 1.537941 1.191204 Rho 0.3058304E+00 |GRAD(Rho)| 0.2813176E-15 GRAD(Rho)x -0.2669513E-15 GRAD(Rho)y -0.8278349E-16 GRAD(Rho)z -0.3199180E-16 Laplacian -0.1519483E+01 (-1/4)Del**2(Rho)) 0.3798708E+00 Diamond 0.5177955E+01 Metallicity -0.6295812E+01 Ellipticity 0.1492519E-02 Gb(Abramov) 0.1453520E+00 Vb(Abramov) -0.6705748E+00 Hb(Abramov) -0.5252228E+00 Ex_ueg -0.1521806E+00 Ec_ueg -0.1910861E-01 Delta_ex 0.1480698E+00 Delta_ec 0.5404295E-01 Delta_et -0.1255560E+01 Pxc 0.7963982E+01 Qxc 0.2739855E+01 3,-1 56 3 +1 -0.331937 2.796728 0.021644 Rho 0.2573360E-01 |GRAD(Rho)| 0.1006442E-13 GRAD(Rho)x 0.1564403E-15 GRAD(Rho)y 0.1039864E-14 GRAD(Rho)z 0.1000933E-13 Laplacian 0.9948583E-01 (-1/4)Del**2(Rho)) -0.2487146E-01 Diamond 0.1421707E-01 Metallicity 0.1553649E+01 Ellipticity -0.6022444E+01 Gb(Abramov) 0.2302122E-01 Vb(Abramov) -0.2117099E-01 Hb(Abramov) 0.1850234E-02 Ex_ueg -0.5611157E-02 Ec_ueg -0.1125720E-02 Delta_ex -0.6306236E-02 Delta_ec 0.1814480E-02 Delta_et -0.1610353E-01 Pxc 0.4984504E+01 Qxc -0.3475505E+01 3,+1 57 3 -1 -0.108812 2.351591 0.857203 Rho 0.4591856E-01 |GRAD(Rho)| 0.4894988E-15 GRAD(Rho)x -0.1611860E-15 GRAD(Rho)y 0.3222806E-15 GRAD(Rho)z 0.3313055E-15 Laplacian 0.1836376E+00 (-1/4)Del**2(Rho)) -0.4590941E-01 Diamond 0.8350555E-01 Metallicity 0.2209523E+01 Ellipticity 0.1775288E-01 Gb(Abramov) 0.4751259E-01 Vb(Abramov) -0.4911578E-01 Hb(Abramov) -0.1603182E-02 Ex_ueg -0.1214421E-01 Ec_ueg -0.2190541E-02 Delta_ex -0.1482454E-01 Delta_ec 0.5526033E-02 Delta_et -0.5699218E-01 Pxc 0.5543934E+01 Qxc -0.2682673E+01 3,-1 58 3 -1 -0.178315 2.386952 2.360037 Rho 0.1325969E+00 |GRAD(Rho)| 0.2225238E-13 GRAD(Rho)x -0.1788452E-13 GRAD(Rho)y 0.1213161E-13 GRAD(Rho)z -0.5304391E-14 Laplacian 0.5445694E+00 (-1/4)Del**2(Rho)) -0.1361423E+00 Diamond 0.9389757E+00 Metallicity 0.4362968E+01 Ellipticity 0.1743286E-01 Gb(Abramov) 0.1897590E+00 Vb(Abramov) -0.2433757E+00 Hb(Abramov) -0.5361668E-01 Ex_ueg -0.4993780E-01 Ec_ueg -0.7338953E-02 Delta_ex -0.5660114E-01 Delta_ec 0.1397430E-01 Delta_et -0.1821213E+00 Pxc 0.6804486E+01 Qxc -0.4050373E+01 3,-1 59 3 -1 -0.696593 3.596731 -0.793628 Rho 0.1345277E+00 |GRAD(Rho)| 0.1344250E-13 GRAD(Rho)x 0.3066801E-14 GRAD(Rho)y -0.4973215E-14 GRAD(Rho)z -0.1210631E-13 Laplacian 0.5144256E+00 (-1/4)Del**2(Rho)) -0.1286064E+00 Diamond 0.9102853E+00 Metallicity 0.4731258E+01 Ellipticity 0.5488322E-01 Gb(Abramov) 0.1871493E+00 Vb(Abramov) -0.2456922E+00 Hb(Abramov) -0.5854288E-01 Ex_ueg -0.5090970E-01 Ec_ueg -0.7460546E-02 Delta_ex -0.5374540E-01 Delta_ec 0.1331381E-01 Delta_et -0.1742187E+00 Pxc 0.6823858E+01 Qxc -0.4036815E+01 3,-1 60 3 +3 1.759966 0.338072 0.001012 Rho 0.4048578E-02 |GRAD(Rho)| 0.9262521E-15 GRAD(Rho)x 0.5035674E-15 GRAD(Rho)y -0.3331359E-15 GRAD(Rho)z -0.7024126E-15 Laplacian 0.1580269E-01 (-1/4)Del**2(Rho)) -0.3950673E-02 Diamond 0.1045625E-03 Metallicity 0.4484558E+00 Ellipticity -0.5137801E+00 Gb(Abramov) 0.2929066E-02 Vb(Abramov) -0.1907458E-02 Hb(Abramov) 0.1021607E-02 Ex_ueg -0.4765646E-03 Ec_ueg -0.1062019E-03 Delta_ex -0.5420191E-03 Delta_ec 0.1176471E-03 Delta_et -0.7559646E-03 Pxc 0.4487347E+01 Qxc -0.4607161E+01 3,+3 61 3 -1 -0.116041 2.364784 -0.830625 Rho 0.4422790E-01 |GRAD(Rho)| 0.2166441E-15 GRAD(Rho)x 0.7076050E-16 GRAD(Rho)y -0.1289019E-15 GRAD(Rho)z 0.1590971E-15 Laplacian 0.1773221E+00 (-1/4)Del**2(Rho)) -0.4433053E-01 Diamond 0.7651753E-01 Metallicity 0.2149533E+01 Ellipticity 0.2300307E-01 Gb(Abramov) 0.4543535E-01 Vb(Abramov) -0.4654016E-01 Hb(Abramov) -0.1104815E-02 Ex_ueg -0.1155173E-01 Ec_ueg -0.2098390E-02 Delta_ex -0.1417595E-01 Delta_ec 0.5327662E-02 Delta_et -0.5439917E-01 Pxc 0.5505043E+01 Qxc -0.2660820E+01 3,-1 62 3 -1 -0.687649 3.582359 0.813453 Rho 0.1222357E+00 |GRAD(Rho)| 0.2873172E-12 GRAD(Rho)x -0.1037968E-12 GRAD(Rho)y 0.1104874E-12 GRAD(Rho)z -0.2440696E-12 Laplacian 0.4702323E+00 (-1/4)Del**2(Rho)) -0.1175581E+00 Diamond 0.7403588E+00 Metallicity 0.4411953E+01 Ellipticity 0.4835229E-01 Gb(Abramov) 0.1648155E+00 Vb(Abramov) -0.2120729E+00 Hb(Abramov) -0.4725742E-01 Ex_ueg -0.4480390E-01 Ec_ueg -0.6690686E-02 Delta_ex -0.4799076E-01 Delta_ec 0.1242298E-01 Delta_et -0.1599944E+00 Pxc 0.6696459E+01 Qxc -0.3863063E+01 3,-1 63 3 +1 0.076442 0.955108 -1.542434 Rho 0.8714514E-02 |GRAD(Rho)| 0.1707634E-15 GRAD(Rho)x 0.3110130E-16 GRAD(Rho)y -0.1602818E-15 GRAD(Rho)z 0.5002597E-16 Laplacian 0.3373177E-01 (-1/4)Del**2(Rho)) -0.8432942E-02 Diamond 0.8953945E-03 Metallicity 0.7538982E+00 Ellipticity -0.1427957E+01 Gb(Abramov) 0.6681558E-02 Vb(Abramov) -0.4930174E-02 Hb(Abramov) 0.1751384E-02 Ex_ueg -0.1324472E-02 Ec_ueg -0.3101067E-03 Delta_ex -0.1535663E-02 Delta_ec 0.4559014E-03 Delta_et -0.3141856E-02 Pxc 0.4271019E+01 Qxc -0.3368411E+01 3,+1 64 3 +1 -1.809813 2.437694 0.003382 Rho 0.6665361E-02 |GRAD(Rho)| 0.1038981E-16 GRAD(Rho)x 0.4016465E-17 GRAD(Rho)y 0.5302345E-17 GRAD(Rho)z -0.7981306E-17 Laplacian 0.2855539E-01 (-1/4)Del**2(Rho)) -0.7138849E-02 Diamond 0.6747133E-03 Metallicity 0.5696802E+00 Ellipticity -0.1433743E+01 Gb(Abramov) 0.5437043E-02 Vb(Abramov) -0.3735236E-02 Hb(Abramov) 0.1701806E-02 Ex_ueg -0.9264386E-03 Ec_ueg -0.2192693E-03 Delta_ex -0.1309031E-02 Delta_ec 0.5537181E-03 Delta_et -0.3411162E-02 Pxc 0.4225117E+01 Qxc -0.2364074E+01 3,+1 65 3 -1 -0.702827 3.826780 2.314277 Rho 0.2267433E+00 |GRAD(Rho)| 0.2385934E-10 GRAD(Rho)x -0.6010321E-11 GRAD(Rho)y 0.1760721E-10 GRAD(Rho)z 0.1493756E-10 Laplacian 0.8367127E+00 (-1/4)Del**2(Rho)) -0.2091782E+00 Diamond 0.2760152E+01 Metallicity 0.6943751E+01 Ellipticity 0.3840336E-02 Gb(Abramov) 0.3815323E+00 Vb(Abramov) -0.5538864E+00 Hb(Abramov) -0.1723541E+00 Ex_ueg -0.1021169E+00 Ec_ueg -0.1352753E-01 Delta_ex -0.9958750E-01 Delta_ec 0.1875778E-01 Delta_et -0.2590684E+00 Pxc 0.7548821E+01 Qxc -0.5309130E+01 3,-1 66 3 +1 0.093817 0.912650 1.567824 Rho 0.8559682E-02 |GRAD(Rho)| 0.8257935E-13 GRAD(Rho)x 0.6385794E-14 GRAD(Rho)y 0.4174415E-13 GRAD(Rho)z 0.7096476E-13 Laplacian 0.3315753E-01 (-1/4)Del**2(Rho)) -0.8289382E-02 Diamond 0.8658578E-03 Metallicity 0.7443784E+00 Ellipticity -0.1429668E+01 Gb(Abramov) 0.6554661E-02 Vb(Abramov) -0.4819940E-02 Hb(Abramov) 0.1734721E-02 Ex_ueg -0.1293189E-02 Ec_ueg -0.3031766E-03 Delta_ex -0.1505794E-02 Delta_ec 0.4537770E-03 Delta_et -0.3108217E-02 Pxc 0.4265464E+01 Qxc -0.3318356E+01 3,+1 67 3 -1 -0.721274 3.843031 -2.293645 Rho 0.2264851E+00 |GRAD(Rho)| 0.5754714E-15 GRAD(Rho)x 0.1011561E-15 GRAD(Rho)y -0.4341688E-15 GRAD(Rho)z 0.3639125E-15 Laplacian 0.8333012E+00 (-1/4)Del**2(Rho)) -0.2083253E+00 Diamond 0.2746698E+01 Metallicity 0.6958954E+01 Ellipticity 0.1327939E-02 Gb(Abramov) 0.3805046E+00 Vb(Abramov) -0.5526839E+00 Hb(Abramov) -0.1721793E+00 Ex_ueg -0.1019619E+00 Ec_ueg -0.1350987E-01 Delta_ex -0.9916113E-01 Delta_ec 0.1870351E-01 Delta_et -0.2583705E+00 Pxc 0.7547214E+01 Qxc -0.5301740E+01 3,-1 68 3 +1 0.522635 -1.733904 -0.023348 Rho 0.8232431E-02 |GRAD(Rho)| 0.6484947E-14 GRAD(Rho)x -0.3849424E-15 GRAD(Rho)y 0.4638355E-14 GRAD(Rho)z -0.4515753E-14 Laplacian 0.3264805E-01 (-1/4)Del**2(Rho)) -0.8162012E-02 Diamond 0.8249362E-03 Metallicity 0.7084396E+00 Ellipticity -0.1411695E+01 Gb(Abramov) 0.6405057E-02 Vb(Abramov) -0.4648101E-02 Hb(Abramov) 0.1756955E-02 Ex_ueg -0.1227691E-02 Ec_ueg -0.2885642E-03 Delta_ex -0.1475939E-02 Delta_ec 0.4608711E-03 Delta_et -0.3113601E-02 Pxc 0.4254483E+01 Qxc -0.3202498E+01 3,+1 69 3 -1 0.418062 -1.876255 1.593910 Rho 0.4699455E-01 |GRAD(Rho)| 0.1536200E-16 GRAD(Rho)x 0.2527586E-17 GRAD(Rho)y -0.1514326E-16 GRAD(Rho)z -0.5331014E-18 Laplacian 0.1887982E+00 (-1/4)Del**2(Rho)) -0.4719954E-01 Diamond 0.8996062E-01 Metallicity 0.2233716E+01 Ellipticity 0.2599675E-01 Gb(Abramov) 0.4903809E-01 Vb(Abramov) -0.5087664E-01 Hb(Abramov) -0.1838546E-02 Ex_ueg -0.1252512E-01 Ec_ueg -0.2249430E-02 Delta_ex -0.1539341E-01 Delta_ec 0.5794251E-02 Delta_et -0.6015226E-01 Pxc 0.5568129E+01 Qxc -0.2656669E+01 3,-1 70 3 +1 0.266868 -1.224576 2.521987 Rho 0.2843049E-01 |GRAD(Rho)| 0.2142093E-14 GRAD(Rho)x -0.1789752E-14 GRAD(Rho)y -0.1017611E-14 GRAD(Rho)z -0.5914533E-15 Laplacian 0.1147173E+00 (-1/4)Del**2(Rho)) -0.2867933E-01 Diamond 0.1841206E-01 Metallicity 0.1590833E+01 Ellipticity -0.4785409E+01 Gb(Abramov) 0.2672356E-01 Vb(Abramov) -0.2476779E-01 Hb(Abramov) 0.1955771E-02 Ex_ueg -0.6408614E-02 Ec_ueg -0.1262938E-02 Delta_ex -0.7430998E-02 Delta_ec 0.2028543E-02 Delta_et -0.1846118E-01 Pxc 0.5074371E+01 Qxc -0.3663219E+01 3,+1 71 3 -1 0.066873 -1.131280 3.540965 Rho 0.1179605E+00 |GRAD(Rho)| 0.2884198E-13 GRAD(Rho)x 0.1178057E-14 GRAD(Rho)y -0.1600834E-13 GRAD(Rho)z -0.2396258E-13 Laplacian 0.4428019E+00 (-1/4)Del**2(Rho)) -0.1107005E+00 Diamond 0.6762303E+00 Metallicity 0.4415348E+01 Ellipticity 0.3628784E-01 Gb(Abramov) 0.1552638E+00 Vb(Abramov) -0.1998272E+00 Hb(Abramov) -0.4456335E-01 Ex_ueg -0.4272683E-01 Ec_ueg -0.6425334E-02 Delta_ex -0.4492196E-01 Delta_ec 0.1199911E-01 Delta_et -0.1539177E+00 Pxc 0.6649745E+01 Qxc -0.3743775E+01 3,-1 72 3 -1 0.042712 -1.151788 -3.504687 Rho 0.1003089E+00 |GRAD(Rho)| 0.4473149E-13 GRAD(Rho)x 0.3078217E-14 GRAD(Rho)y -0.2630798E-13 GRAD(Rho)z 0.3604610E-13 Laplacian 0.3789793E+00 (-1/4)Del**2(Rho)) -0.9474482E-01 Diamond 0.4764936E+00 Metallicity 0.3937587E+01 Ellipticity 0.2337006E-01 Gb(Abramov) 0.1253409E+00 Vb(Abramov) -0.1559369E+00 Hb(Abramov) -0.3059605E-01 Ex_ueg -0.3442213E-01 Ec_ueg -0.5343768E-02 Delta_ex -0.3701685E-01 Delta_ec 0.1066377E-01 Delta_et -0.1326735E+00 Pxc 0.6441546E+01 Qxc -0.3471272E+01 3,-1 73 3 +1 0.282499 -1.259863 -2.503287 Rho 0.2758952E-01 |GRAD(Rho)| 0.8067576E-16 GRAD(Rho)x -0.8935886E-17 GRAD(Rho)y -0.1117861E-16 GRAD(Rho)z -0.7939627E-16 Laplacian 0.1119944E+00 (-1/4)Del**2(Rho)) -0.2799861E-01 Diamond 0.1782625E-01 Metallicity 0.1549971E+01 Ellipticity -0.5378205E+01 Gb(Abramov) 0.2589858E-01 Vb(Abramov) -0.2379855E-01 Hb(Abramov) 0.2100029E-02 Ex_ueg -0.6157115E-02 Ec_ueg -0.1219956E-02 Delta_ex -0.7251757E-02 Delta_ec 0.2078850E-02 Delta_et -0.1876618E-01 Pxc 0.5046998E+01 Qxc -0.3488351E+01 3,+1 74 3 -1 0.177404 -0.390418 -2.434462 Rho 0.5002798E-01 |GRAD(Rho)| 0.1024479E-15 GRAD(Rho)x -0.2158875E-16 GRAD(Rho)y 0.4137417E-16 GRAD(Rho)z -0.9120131E-16 Laplacian 0.1972679E+00 (-1/4)Del**2(Rho)) -0.4931697E-01 Diamond 0.1025665E+00 Metallicity 0.2372712E+01 Ellipticity 0.1849461E-01 Gb(Abramov) 0.5238048E-01 Vb(Abramov) -0.5544398E-01 Hb(Abramov) -0.3063502E-02 Ex_ueg -0.1361452E-01 Ec_ueg -0.2416420E-02 Delta_ex -0.1634713E-01 Delta_ec 0.6069235E-02 Delta_et -0.6406279E-01 Pxc 0.5634168E+01 Qxc -0.2693442E+01 3,-1 75 3 -1 0.109399 -0.352934 -0.670562 Rho 0.1744621E+00 |GRAD(Rho)| 0.9298020E-12 GRAD(Rho)x -0.3924552E-12 GRAD(Rho)y 0.3823504E-12 GRAD(Rho)z 0.7512116E-12 Laplacian 0.4415093E+00 (-1/4)Del**2(Rho)) -0.1103773E+00 Diamond 0.1091432E+01 Metallicity 0.8501751E+01 Ellipticity 0.1253984E-01 Gb(Abramov) 0.2299850E+00 Vb(Abramov) -0.3495926E+00 Hb(Abramov) -0.1196077E+00 Ex_ueg -0.7199789E-01 Ec_ueg -0.1002742E-01 Delta_ex -0.4937845E-01 Delta_ec 0.1105221E-01 Delta_et -0.1507216E+00 Pxc 0.7180101E+01 Qxc -0.4467746E+01 3,-1 76 3 -1 0.100335 -0.370926 0.665049 Rho 0.1737517E+00 |GRAD(Rho)| 0.3382124E-13 GRAD(Rho)x -0.1369044E-13 GRAD(Rho)y 0.1466535E-13 GRAD(Rho)z -0.2722822E-13 Laplacian 0.4379515E+00 (-1/4)Del**2(Rho)) -0.1094879E+00 Diamond 0.1078303E+01 Metallicity 0.8512728E+01 Ellipticity 0.8754817E-02 Gb(Abramov) 0.2283320E+00 Vb(Abramov) -0.3471761E+00 Hb(Abramov) -0.1188441E+00 Ex_ueg -0.7160725E-01 Ec_ueg -0.9980923E-02 Delta_ex -0.4893856E-01 Delta_ec 0.1098867E-01 Delta_et -0.1498213E+00 Pxc 0.7174411E+01 Qxc -0.4453548E+01 3,-1 77 3 -1 0.188524 -0.411077 2.450482 Rho 0.4598094E-01 |GRAD(Rho)| 0.3237005E-16 GRAD(Rho)x 0.8667371E-17 GRAD(Rho)y 0.1297178E-16 GRAD(Rho)z 0.2836247E-16 Laplacian 0.1819837E+00 (-1/4)Del**2(Rho)) -0.4549592E-01 Diamond 0.8424373E-01 Metallicity 0.2234655E+01 Ellipticity 0.1808801E-01 Gb(Abramov) 0.4727523E-01 Vb(Abramov) -0.4905454E-01 Hb(Abramov) -0.1779309E-02 Ex_ueg -0.1216622E-01 Ec_ueg -0.2193950E-02 Delta_ex -0.1476046E-01 Delta_ec 0.5591291E-02 Delta_et -0.5771059E-01 Pxc 0.5545349E+01 Qxc -0.2639901E+01 3,-1 78 3 +1 1.569346 -0.651278 0.008685 Rho 0.6923741E-02 |GRAD(Rho)| 0.1330624E-15 GRAD(Rho)x -0.4140127E-16 GRAD(Rho)y 0.1744307E-16 GRAD(Rho)z 0.1252488E-15 Laplacian 0.2687775E-01 (-1/4)Del**2(Rho)) -0.6719438E-02 Diamond 0.5745885E-03 Metallicity 0.6448444E+00 Ellipticity -0.1440645E+01 Gb(Abramov) 0.5201791E-02 Vb(Abramov) -0.3684143E-02 Hb(Abramov) 0.1517647E-02 Ex_ueg -0.9746294E-03 Ec_ueg -0.2306160E-03 Delta_ex -0.1186453E-02 Delta_ec 0.4201859E-03 Delta_et -0.2679111E-02 Pxc 0.4226200E+01 Qxc -0.2823639E+01 3,+1 79 3 +1 -1.835130 0.296161 -1.708509 Rho 0.6050340E-02 |GRAD(Rho)| 0.6946911E-17 GRAD(Rho)x -0.1058285E-17 GRAD(Rho)y 0.1381482E-17 GRAD(Rho)z 0.6725408E-17 Laplacian 0.2264471E-01 (-1/4)Del**2(Rho)) -0.5661177E-02 Diamond 0.5459209E-03 Metallicity 0.6113352E+00 Ellipticity -0.2110336E+01 Gb(Abramov) 0.4350931E-02 Vb(Abramov) -0.3040684E-02 Hb(Abramov) 0.1310246E-02 Ex_ueg -0.8142506E-03 Ec_ueg -0.1923895E-03 Delta_ex -0.1070347E-02 Delta_ec 0.5374978E-03 Delta_et -0.3159895E-02 Pxc 0.4232302E+01 Qxc -0.1991352E+01 3,+1 80 3 -1 1.007581 -0.137804 -3.485604 Rho 0.7269451E-01 |GRAD(Rho)| 0.1106392E-14 GRAD(Rho)x 0.9668441E-15 GRAD(Rho)y -0.1643093E-15 GRAD(Rho)z 0.5121697E-15 Laplacian 0.2919157E+00 (-1/4)Del**2(Rho)) -0.7297894E-01 Diamond 0.2447986E+00 Metallicity 0.2988993E+01 Ellipticity 0.8498239E-02 Gb(Abramov) 0.8500822E-01 Vb(Abramov) -0.9703750E-01 Hb(Abramov) -0.1202928E-01 Ex_ueg -0.2240718E-01 Ec_ueg -0.3703244E-02 Delta_ex -0.2640130E-01 Delta_ec 0.8610445E-02 Delta_et -0.9975926E-01 Pxc 0.6050689E+01 Qxc -0.3066194E+01 3,-1 81 3 +1 -0.506928 -3.137701 0.044633 Rho 0.1405731E-01 |GRAD(Rho)| 0.1116653E-14 GRAD(Rho)x -0.4298726E-15 GRAD(Rho)y 0.6542398E-16 GRAD(Rho)z -0.1028515E-14 Laplacian 0.6388864E-01 (-1/4)Del**2(Rho)) -0.1597216E-01 Diamond 0.3246201E-02 Metallicity 0.8831341E+00 Ellipticity -0.1441814E+01 Gb(Abramov) 0.1299903E-01 Vb(Abramov) -0.1002591E-01 Hb(Abramov) 0.2973127E-02 Ex_ueg -0.2505656E-02 Ec_ueg -0.5553556E-03 Delta_ex -0.3290284E-02 Delta_ec 0.8563966E-03 Delta_et -0.6653965E-02 Pxc 0.4511805E+01 Qxc -0.3842010E+01 3,+1 82 3 +3 1.144775 1.096597 -1.642084 Rho 0.4146317E-02 |GRAD(Rho)| 0.1065204E-15 GRAD(Rho)x -0.1772435E-16 GRAD(Rho)y -0.1042513E-15 GRAD(Rho)z -0.1281043E-16 Laplacian 0.1690573E-01 (-1/4)Del**2(Rho)) -0.4226432E-02 Diamond 0.1251785E-03 Metallicity 0.4361978E+00 Ellipticity -0.3440500E+00 Gb(Abramov) 0.3124882E-02 Vb(Abramov) -0.2023331E-02 Hb(Abramov) 0.1101551E-02 Ex_ueg -0.4919660E-03 Ec_ueg -0.1103624E-03 Delta_ex -0.5949467E-03 Delta_ec 0.1463604E-03 Delta_et -0.9099324E-03 Pxc 0.4457733E+01 Qxc -0.4064942E+01 3,+3 83 3 +1 1.428200 0.692025 -0.909532 Rho 0.6525778E-02 |GRAD(Rho)| 0.2068723E-16 GRAD(Rho)x -0.1959323E-16 GRAD(Rho)y -0.6242287E-17 GRAD(Rho)z -0.2258422E-17 Laplacian 0.2528685E-01 (-1/4)Del**2(Rho)) -0.6321713E-02 Diamond 0.4798861E-03 Metallicity 0.6210199E+00 Ellipticity -0.1380510E+01 Gb(Abramov) 0.4868794E-02 Vb(Abramov) -0.3415874E-02 Hb(Abramov) 0.1452919E-02 Ex_ueg -0.9006611E-03 Ec_ueg -0.2131528E-03 Delta_ex -0.1087969E-02 Delta_ec 0.3732540E-03 Delta_et -0.2359756E-02 Pxc 0.4225425E+01 Qxc -0.2914822E+01 3,+1 84 3 +3 1.182079 1.026115 1.667820 Rho 0.3983832E-02 |GRAD(Rho)| 0.4265608E-14 GRAD(Rho)x -0.3999423E-14 GRAD(Rho)y -0.9273334E-16 GRAD(Rho)z 0.1480350E-14 Laplacian 0.1627604E-01 (-1/4)Del**2(Rho)) -0.4069009E-02 Diamond 0.1165112E-03 Metallicity 0.4238701E+00 Ellipticity -0.4105504E+00 Gb(Abramov) 0.3000128E-02 Vb(Abramov) -0.1931247E-02 Hb(Abramov) 0.1068881E-02 Ex_ueg -0.4664299E-03 Ec_ueg -0.1034485E-03 Delta_ex -0.5699352E-03 Delta_ec 0.1461926E-03 Delta_et -0.8923602E-03 Pxc 0.4508812E+01 Qxc -0.3898523E+01 3,+3 85 3 +1 1.440401 0.631486 0.908946 Rho 0.6306007E-02 |GRAD(Rho)| 0.7575861E-15 GRAD(Rho)x -0.5458904E-15 GRAD(Rho)y 0.3616843E-15 GRAD(Rho)z -0.3809525E-15 Laplacian 0.2449107E-01 (-1/4)Del**2(Rho)) -0.6122767E-02 Diamond 0.4645487E-03 Metallicity 0.6056144E+00 Ellipticity -0.1411217E+01 Gb(Abramov) 0.4699851E-02 Vb(Abramov) -0.3276934E-02 Hb(Abramov) 0.1422916E-02 Ex_ueg -0.8604474E-03 Ec_ueg -0.2035414E-03 Delta_ex -0.1059183E-02 Delta_ec 0.3869013E-03 Delta_et -0.2402765E-02 Pxc 0.4227382E+01 Qxc -0.2737605E+01 3,+1 86 3 +1 1.511718 1.244096 -2.277716 Rho 0.5152657E-02 |GRAD(Rho)| 0.1775368E-13 GRAD(Rho)x -0.1232944E-13 GRAD(Rho)y 0.1258958E-13 GRAD(Rho)z -0.2163382E-14 Laplacian 0.2109194E-01 (-1/4)Del**2(Rho)) -0.5272985E-02 Diamond 0.4675961E-03 Metallicity 0.5022061E+00 Ellipticity -0.2100393E+01 Gb(Abramov) 0.3956678E-02 Vb(Abramov) -0.2640370E-02 Hb(Abramov) 0.1316307E-02 Ex_ueg -0.6572946E-03 Ec_ueg -0.1534882E-03 Delta_ex -0.1015032E-02 Delta_ec 0.5931912E-03 Delta_et -0.3279343E-02 Pxc 0.4282380E+01 Qxc -0.1711138E+01 3,+1 87 3 +1 1.422379 1.696655 -2.012660 Rho 0.5234816E-02 |GRAD(Rho)| 0.1248155E-16 GRAD(Rho)x 0.1134663E-16 GRAD(Rho)y -0.5579143E-18 GRAD(Rho)z 0.5170276E-17 Laplacian 0.2153840E-01 (-1/4)Del**2(Rho)) -0.5384601E-02 Diamond 0.5280449E-03 Metallicity 0.5049348E+00 Ellipticity -0.2875335E+01 Gb(Abramov) 0.4042879E-02 Vb(Abramov) -0.2701158E-02 Hb(Abramov) 0.1341722E-02 Ex_ueg -0.6713056E-03 Ec_ueg -0.1570318E-03 Delta_ex -0.1075009E-02 Delta_ec 0.6685587E-03 Delta_et -0.3685087E-02 Pxc 0.4274965E+01 Qxc -0.1607950E+01 3,+1 88 3 +1 1.540276 1.298495 2.222077 Rho 0.4941355E-02 |GRAD(Rho)| 0.5739889E-17 GRAD(Rho)x 0.5076347E-17 GRAD(Rho)y 0.5117540E-18 GRAD(Rho)z -0.2629666E-17 Laplacian 0.1992714E-01 (-1/4)Del**2(Rho)) -0.4981786E-02 Diamond 0.4319735E-03 Metallicity 0.4957296E+00 Ellipticity -0.2294932E+01 Gb(Abramov) 0.3732794E-02 Vb(Abramov) -0.2483802E-02 Hb(Abramov) 0.1248992E-02 Ex_ueg -0.6216030E-03 Ec_ueg -0.1443899E-03 Delta_ex -0.9645316E-03 Delta_ec 0.5846843E-03 Delta_et -0.3181423E-02 Pxc 0.4305030E+01 Qxc -0.1649662E+01 3,+1 89 3 -1 1.455850 1.528801 -2.110632 Rho 0.5261412E-02 |GRAD(Rho)| 0.2587435E-15 GRAD(Rho)x -0.1953158E-15 GRAD(Rho)y 0.1644908E-15 GRAD(Rho)z 0.4174548E-16 Laplacian 0.2092765E-01 (-1/4)Del**2(Rho)) -0.5231913E-02 Diamond 0.6218444E-03 Metallicity 0.5240786E+00 Ellipticity 0.2321152E+01 Gb(Abramov) 0.3944931E-02 Vb(Abramov) -0.2657949E-02 Hb(Abramov) 0.1286982E-02 Ex_ueg -0.6758569E-03 Ec_ueg -0.1581797E-03 Delta_ex -0.1136884E-02 Delta_ec 0.8126508E-03 Delta_et -0.4419650E-02 Pxc 0.4272716E+01 Qxc -0.1398982E+01 3,-1 90 3 -1 1.884500 3.066747 0.701833 Rho 0.1129812E+00 |GRAD(Rho)| 0.6898023E-13 GRAD(Rho)x -0.6295557E-13 GRAD(Rho)y -0.1791414E-13 GRAD(Rho)z 0.2177045E-13 Laplacian 0.4406455E+00 (-1/4)Del**2(Rho)) -0.1101614E+00 Diamond 0.6335536E+00 Metallicity 0.4129212E+01 Ellipticity 0.4359797E-01 Gb(Abramov) 0.1492542E+00 Vb(Abramov) -0.1883470E+00 Hb(Abramov) -0.3909282E-01 Ex_ueg -0.4033912E-01 Ec_ueg -0.6117901E-02 Delta_ex -0.4417109E-01 Delta_ec 0.1192070E-01 Delta_et -0.1515156E+00 Pxc 0.6593621E+01 Qxc -0.3705410E+01 3,-1 91 3 +1 -1.396067 -0.060130 1.662696 Rho 0.5736832E-02 |GRAD(Rho)| 0.2170171E-16 GRAD(Rho)x 0.1382502E-16 GRAD(Rho)y -0.1609600E-17 GRAD(Rho)z -0.1665059E-16 Laplacian 0.2133476E-01 (-1/4)Del**2(Rho)) -0.5333689E-02 Diamond 0.4883667E-03 Metallicity 0.5938076E+00 Ellipticity -0.2196204E+01 Gb(Abramov) 0.4083657E-02 Vb(Abramov) -0.2833625E-02 Hb(Abramov) 0.1250032E-02 Ex_ueg -0.7584867E-03 Ec_ueg -0.1787582E-03 Delta_ex -0.1004364E-02 Delta_ec 0.5197196E-03 Delta_et -0.3001712E-02 Pxc 0.4243087E+01 Qxc -0.1932512E+01 3,+1 92 3 +1 2.975371 0.600307 -0.041037 Rho 0.1246465E-01 |GRAD(Rho)| 0.5112360E-13 GRAD(Rho)x -0.1336559E-13 GRAD(Rho)y 0.4239710E-13 GRAD(Rho)z -0.2524814E-13 Laplacian 0.6058127E-01 (-1/4)Del**2(Rho)) -0.1514532E-01 Diamond 0.2530037E-02 Metallicity 0.7622105E+00 Ellipticity -0.1295396E+01 Gb(Abramov) 0.1202087E-01 Vb(Abramov) -0.8896413E-02 Hb(Abramov) 0.3124453E-02 Ex_ueg -0.2134479E-02 Ec_ueg -0.4810611E-03 Delta_ex -0.3000365E-02 Delta_ec 0.7729409E-03 Delta_et -0.5859859E-02 Pxc 0.4437022E+01 Qxc -0.3881752E+01 3,+1 93 3 -1 3.100768 -0.719820 -0.912944 Rho 0.1319903E+00 |GRAD(Rho)| 0.1226180E-11 GRAD(Rho)x 0.8464624E-13 GRAD(Rho)y -0.1670823E-12 GRAD(Rho)z 0.1211790E-11 Laplacian 0.5608365E+00 (-1/4)Del**2(Rho)) -0.1402091E+00 Diamond 0.9588835E+00 Metallicity 0.4204171E+01 Ellipticity 0.9914941E-02 Gb(Abramov) 0.1917166E+00 Vb(Abramov) -0.2432241E+00 Hb(Abramov) -0.5150748E-01 Ex_ueg -0.4963346E-01 Ec_ueg -0.7300806E-02 Delta_ex -0.5819368E-01 Delta_ec 0.1434806E-01 Delta_et -0.1867430E+00 Pxc 0.6798353E+01 Qxc -0.4055858E+01 3,-1 94 3 -1 3.093438 -0.790056 0.904551 Rho 0.1246311E+00 |GRAD(Rho)| 0.5643152E-16 GRAD(Rho)x -0.5498938E-16 GRAD(Rho)y 0.1121472E-16 GRAD(Rho)z -0.5908902E-17 Laplacian 0.5201715E+00 (-1/4)Del**2(Rho)) -0.1300429E+00 Diamond 0.8373654E+00 Metallicity 0.4119496E+01 Ellipticity 0.1449061E-01 Gb(Abramov) 0.1759804E+00 Vb(Abramov) -0.2219180E+00 Hb(Abramov) -0.4593756E-01 Ex_ueg -0.4597839E-01 Ec_ueg -0.6839916E-02 Delta_ex -0.5332302E-01 Delta_ec 0.1365777E-01 Delta_et -0.1764344E+00 Pxc 0.6722068E+01 Qxc -0.3904227E+01 3,-1 95 3 -1 3.892272 -0.742467 2.219137 Rho 0.2218202E+00 |GRAD(Rho)| 0.2698298E-12 GRAD(Rho)x -0.2579003E-12 GRAD(Rho)y 0.1025470E-14 GRAD(Rho)z -0.7933809E-13 Laplacian 0.7936005E+00 (-1/4)Del**2(Rho)) -0.1984001E+00 Diamond 0.2567777E+01 Metallicity 0.7057967E+01 Ellipticity 0.5118265E-02 Gb(Abramov) 0.3656503E+00 Vb(Abramov) -0.5329006E+00 Hb(Abramov) -0.1672502E+00 Ex_ueg -0.9917140E-01 Ec_ueg -0.1319145E-01 Delta_ex -0.9402706E-01 Delta_ec 0.1809474E-01 Delta_et -0.2503945E+00 Pxc 0.7517852E+01 Qxc -0.5196375E+01 3,-1 96 3 -1 3.901601 -0.618137 -2.222141 Rho 0.2251090E+00 |GRAD(Rho)| 0.2098880E-12 GRAD(Rho)x -0.1993216E-12 GRAD(Rho)y 0.7717121E-14 GRAD(Rho)z 0.6530174E-13 Laplacian 0.8016191E+00 (-1/4)Del**2(Rho)) -0.2004048E+00 Diamond 0.2644566E+01 Metallicity 0.7160884E+01 Ellipticity 0.9904194E-02 Gb(Abramov) 0.3727824E+00 Vb(Abramov) -0.5451600E+00 Hb(Abramov) -0.1723776E+00 Ex_ueg -0.1011367E+00 Ec_ueg -0.1341582E-01 Delta_ex -0.9536556E-01 Delta_ec 0.1824763E-01 Delta_et -0.2529074E+00 Pxc 0.7538618E+01 Qxc -0.5226188E+01 3,-1 97 3 +1 2.039411 -2.038778 -0.114423 Rho 0.5033872E-02 |GRAD(Rho)| 0.1967140E-14 GRAD(Rho)x 0.3330974E-15 GRAD(Rho)y -0.1810953E-15 GRAD(Rho)z -0.1930257E-14 Laplacian 0.2055865E-01 (-1/4)Del**2(Rho)) -0.5139663E-02 Diamond 0.5284852E-03 Metallicity 0.4955895E+00 Ellipticity -0.9179714E+01 Gb(Abramov) 0.3850969E-02 Vb(Abramov) -0.2562276E-02 Hb(Abramov) 0.1288694E-02 Ex_ueg -0.6371690E-03 Ec_ueg -0.1483707E-03 Delta_ex -0.1064609E-02 Delta_ec 0.7207938E-03 Delta_et -0.3892800E-02 Pxc 0.4294438E+01 Qxc -0.1476996E+01 3,+1 98 3 +1 1.153380 -0.402362 -2.469677 Rho 0.2344182E-01 |GRAD(Rho)| 0.4498058E-16 GRAD(Rho)x 0.3702224E-16 GRAD(Rho)y 0.9134024E-17 GRAD(Rho)z -0.2385740E-16 Laplacian 0.9319161E-01 (-1/4)Del**2(Rho)) -0.2329790E-01 Diamond 0.1245324E-01 Metallicity 0.1419783E+01 Ellipticity -0.6699901E+01 Gb(Abramov) 0.2104493E-01 Vb(Abramov) -0.1879196E-01 Hb(Abramov) 0.2252974E-02 Ex_ueg -0.4954961E-02 Ec_ueg -0.1010587E-02 Delta_ex -0.5851034E-02 Delta_ec 0.1855607E-02 Delta_et -0.1604708E-01 Pxc 0.4903053E+01 Qxc -0.3153164E+01 3,+1 99 3 -1 1.728929 -0.635027 -1.640776 Rho 0.2965154E-01 |GRAD(Rho)| 0.7341567E-17 GRAD(Rho)x -0.7217038E-17 GRAD(Rho)y -0.9528922E-18 GRAD(Rho)z 0.9512974E-18 Laplacian 0.1174173E+00 (-1/4)Del**2(Rho)) -0.2935431E-01 Diamond 0.2896291E-01 Metallicity 0.1667093E+01 Ellipticity 0.1075011E+00 Gb(Abramov) 0.2772561E-01 Vb(Abramov) -0.2609690E-01 Hb(Abramov) 0.1628707E-02 Ex_ueg -0.6778205E-02 Ec_ueg -0.1325647E-02 Delta_ex -0.8470116E-02 Delta_ec 0.3465399E-02 Delta_et -0.3172754E-01 Pxc 0.5113129E+01 Qxc -0.2444197E+01 3,-1 100 3 +1 -1.498914 1.106367 -2.481843 Rho 0.7739773E-02 |GRAD(Rho)| 0.1730224E-16 GRAD(Rho)x 0.5377202E-17 GRAD(Rho)y -0.1411601E-16 GRAD(Rho)z -0.8437504E-17 Laplacian 0.3400167E-01 (-1/4)Del**2(Rho)) -0.8500418E-02 Diamond 0.9939730E-03 Metallicity 0.6137525E+00 Ellipticity -0.1533007E+01 Gb(Abramov) 0.6536471E-02 Vb(Abramov) -0.4572524E-02 Hb(Abramov) 0.1963947E-02 Ex_ueg -0.1130723E-02 Ec_ueg -0.2666571E-03 Delta_ex -0.1619300E-02 Delta_ec 0.6689085E-03 Delta_et -0.4289913E-02 Pxc 0.4240361E+01 Qxc -0.2420810E+01 3,+1 101 3 +1 -1.116772 1.440381 -0.694779 Rho 0.1207916E-01 |GRAD(Rho)| 0.3352160E-14 GRAD(Rho)x -0.1345031E-15 GRAD(Rho)y -0.2866104E-14 GRAD(Rho)z 0.1733301E-14 Laplacian 0.4847704E-01 (-1/4)Del**2(Rho)) -0.1211926E-01 Diamond 0.2088842E-02 Metallicity 0.9039370E+00 Ellipticity -0.1589267E+01 Gb(Abramov) 0.9905348E-02 Vb(Abramov) -0.7691436E-02 Hb(Abramov) 0.2213912E-02 Ex_ueg -0.2046919E-02 Ec_ueg -0.4632244E-03 Delta_ex -0.2423882E-02 Delta_ec 0.6950862E-03 Delta_et -0.5169944E-02 Pxc 0.4418849E+01 Qxc -0.3487168E+01 3,+1 102 3 +1 -1.119530 1.433870 0.700008 Rho 0.1223277E-01 |GRAD(Rho)| 0.7427899E-17 GRAD(Rho)x 0.5058874E-17 GRAD(Rho)y -0.4104682E-17 GRAD(Rho)z 0.3568341E-17 Laplacian 0.4927782E-01 (-1/4)Del**2(Rho)) -0.1231946E-01 Diamond 0.2160413E-02 Metallicity 0.9081749E+00 Ellipticity -0.1590552E+01 Gb(Abramov) 0.1007767E-01 Vb(Abramov) -0.7835892E-02 Hb(Abramov) 0.2241782E-02 Ex_ueg -0.2081699E-02 Ec_ueg -0.4703250E-03 Delta_ex -0.2472033E-02 Delta_ec 0.7065706E-03 Delta_et -0.5272119E-02 Pxc 0.4426087E+01 Qxc -0.3498635E+01 3,+1 103 3 -1 -1.356121 -3.075863 -0.624768 Rho 0.3176089E+00 |GRAD(Rho)| 0.3146029E-14 GRAD(Rho)x -0.1101134E-14 GRAD(Rho)y -0.2540353E-14 GRAD(Rho)z -0.1493857E-14 Laplacian -0.1584504E+01 (-1/4)Del**2(Rho)) 0.3961260E+00 Diamond 0.5516797E+01 Metallicity -0.6429952E+01 Ellipticity 0.7228137E-02 Gb(Abramov) 0.1604279E+00 Vb(Abramov) -0.7169817E+00 Hb(Abramov) -0.5565538E+00 Ex_ueg -0.1600450E+00 Ec_ueg -0.1996932E-01 Delta_ex 0.1572196E+00 Delta_ec 0.5547094E-01 Delta_et -0.1312026E+01 Pxc 0.8014541E+01 Qxc 0.2834270E+01 3,-1 104 3 -1 -1.346475 -3.076927 0.199453 Rho 0.3801465E-01 |GRAD(Rho)| 0.2891129E-15 GRAD(Rho)x 0.7085302E-16 GRAD(Rho)y 0.6214216E-16 GRAD(Rho)z 0.2733211E-15 Laplacian 0.1126454E+00 (-1/4)Del**2(Rho)) -0.2816136E-01 Diamond 0.5914926E-01 Metallicity 0.2629165E+01 Ellipticity 0.9769058E-02 Gb(Abramov) 0.3111438E-01 Vb(Abramov) -0.3406741E-01 Hb(Abramov) -0.2953022E-02 Ex_ueg -0.9440311E-02 Ec_ueg -0.1763956E-02 Delta_ex -0.9890199E-02 Delta_ec 0.5559385E-02 Delta_et -0.5467431E-01 Pxc 0.5351783E+01 Qxc -0.1779010E+01 3,-1 105 3 +1 1.455689 -1.484159 -2.856198 Rho 0.1156250E-01 |GRAD(Rho)| 0.8865339E-17 GRAD(Rho)x 0.6041092E-17 GRAD(Rho)y 0.2888488E-17 GRAD(Rho)z 0.5809998E-17 Laplacian 0.5315117E-01 (-1/4)Del**2(Rho)) -0.1328779E-01 Diamond 0.1731243E-02 Metallicity 0.7665141E+00 Ellipticity -0.1186302E+01 Gb(Abramov) 0.1055608E-01 Vb(Abramov) -0.7824358E-02 Hb(Abramov) 0.2731718E-02 Ex_ueg -0.1931024E-02 Ec_ueg -0.4394105E-03 Delta_ex -0.2498273E-02 Delta_ec 0.5311627E-03 Delta_et -0.4071105E-02 Pxc 0.4394578E+01 Qxc -0.4703404E+01 3,+1 106 3 -1 -1.721633 0.045599 1.672189 Rho 0.5876102E-02 |GRAD(Rho)| 0.6330058E-17 GRAD(Rho)x 0.3048881E-18 GRAD(Rho)y -0.4088387E-17 GRAD(Rho)z -0.4823046E-17 Laplacian 0.2164446E-01 (-1/4)Del**2(Rho)) -0.5411114E-02 Diamond 0.6585954E-03 Metallicity 0.6091842E+00 Ellipticity 0.9066209E+00 Gb(Abramov) 0.4156804E-02 Vb(Abramov) -0.2902493E-02 Hb(Abramov) 0.1254311E-02 Ex_ueg -0.7831366E-03 Ec_ueg -0.1848077E-03 Delta_ex -0.1134139E-02 Delta_ec 0.7235726E-03 Delta_et -0.4107881E-02 Pxc 0.4237575E+01 Qxc -0.1567416E+01 3,-1 107 3 -1 -0.003858 0.781972 0.005731 Rho 0.1687686E+00 |GRAD(Rho)| 0.2790501E-16 GRAD(Rho)x 0.1734723E-17 GRAD(Rho)y 0.2775558E-16 GRAD(Rho)z -0.2303930E-17 Laplacian 0.4266420E+00 (-1/4)Del**2(Rho)) -0.1066605E+00 Diamond 0.1013944E+01 Metallicity 0.8324706E+01 Ellipticity 0.8440516E-02 Gb(Abramov) 0.2190932E+00 Vb(Abramov) -0.3315260E+00 Hb(Abramov) -0.1124327E+00 Ex_ueg -0.6888224E-01 Ec_ueg -0.9655609E-02 Delta_ex -0.4732710E-01 Delta_ec 0.1077816E-01 Delta_et -0.1464110E+00 Pxc 0.7133909E+01 Qxc -0.4391020E+01 3,-1 108 3 -1 -1.040864 -0.198062 -3.374504 Rho 0.2196979E+00 |GRAD(Rho)| 0.4452127E-13 GRAD(Rho)x 0.4261982E-13 GRAD(Rho)y 0.6250351E-14 GRAD(Rho)z -0.1125287E-13 Laplacian 0.8403415E+00 (-1/4)Del**2(Rho)) -0.2100854E+00 Diamond 0.2650351E+01 Metallicity 0.6559446E+01 Ellipticity 0.1661352E-01 Gb(Abramov) 0.3697309E+00 Vb(Abramov) -0.5293763E+00 Hb(Abramov) -0.1596455E+00 Ex_ueg -0.9790831E-01 Ec_ueg -0.1304699E-01 Delta_ex -0.9909409E-01 Delta_ec 0.1881297E-01 Delta_et -0.2586229E+00 Pxc 0.7504285E+01 Qxc -0.5267327E+01 3,-1 109 3 -1 -1.069107 0.002779 0.000582 Rho 0.1911985E+00 |GRAD(Rho)| 0.4163093E-12 GRAD(Rho)x 0.4162989E-12 GRAD(Rho)y -0.1962189E-14 GRAD(Rho)z 0.2178420E-14 Laplacian 0.4994210E+00 (-1/4)Del**2(Rho)) -0.1248552E+00 Diamond 0.1328050E+01 Metallicity 0.8755629E+01 Ellipticity 0.6667487E-02 Gb(Abramov) 0.2654345E+00 Vb(Abramov) -0.4060138E+00 Hb(Abramov) -0.1405793E+00 Ex_ueg -0.8135130E-01 Ec_ueg -0.1113119E-01 Delta_ex -0.5679297E-01 Delta_ec 0.1156101E-01 Delta_et -0.1572160E+00 Pxc 0.7308409E+01 Qxc -0.4912458E+01 3,-1 110 3 -1 -1.003750 -0.158667 3.417563 Rho 0.2185058E+00 |GRAD(Rho)| 0.8572490E-13 GRAD(Rho)x -0.2494050E-13 GRAD(Rho)y -0.1175173E-13 GRAD(Rho)z -0.8117035E-13 Laplacian 0.8373973E+00 (-1/4)Del**2(Rho)) -0.2093493E+00 Diamond 0.2621071E+01 Metallicity 0.6523088E+01 Ellipticity 0.1765235E-01 Gb(Abramov) 0.3671669E+00 Vb(Abramov) -0.5249845E+00 Hb(Abramov) -0.1578176E+00 Ex_ueg -0.9720062E-01 Ec_ueg -0.1296595E-01 Delta_ex -0.9859119E-01 Delta_ec 0.1874649E-01 Delta_et -0.2575172E+00 Pxc 0.7496606E+01 Qxc -0.5259181E+01 3,-1 111 3 +1 -1.802040 0.260055 1.710671 Rho 0.5822646E-02 |GRAD(Rho)| 0.7639113E-17 GRAD(Rho)x 0.4403466E-18 GRAD(Rho)y -0.1625201E-18 GRAD(Rho)z -0.7624679E-17 Laplacian 0.2160646E-01 (-1/4)Del**2(Rho)) -0.5401616E-02 Diamond 0.5265270E-03 Metallicity 0.6010308E+00 Ellipticity -0.2572151E+01 Gb(Abramov) 0.4142167E-02 Vb(Abramov) -0.2882718E-02 Hb(Abramov) 0.1259449E-02 Ex_ueg -0.7736518E-03 Ec_ueg -0.1824846E-03 Delta_ex -0.1037018E-02 Delta_ec 0.5560259E-03 Delta_et -0.3210072E-02 Pxc 0.4239546E+01 Qxc -0.1865054E+01 3,+1 112 3 +1 1.007494 2.523121 -0.555605 Rho 0.2617716E-01 |GRAD(Rho)| 0.1673825E-13 GRAD(Rho)x 0.1599529E-13 GRAD(Rho)y 0.2823640E-14 GRAD(Rho)z 0.4043115E-14 Laplacian 0.1030477E+00 (-1/4)Del**2(Rho)) -0.2576192E-01 Diamond 0.1394571E-01 Metallicity 0.1543284E+01 Ellipticity -0.3222896E+01 Gb(Abramov) 0.2380094E-01 Vb(Abramov) -0.2183996E-01 Hb(Abramov) 0.1960982E-02 Ex_ueg -0.5740483E-02 Ec_ueg -0.1148163E-02 Delta_ex -0.6446166E-02 Delta_ec 0.1673279E-02 Delta_et -0.1495185E-01 Pxc 0.4999710E+01 Qxc -0.3852416E+01 3,+1 113 3 -1 0.006126 0.864521 3.243367 Rho 0.1263382E+00 |GRAD(Rho)| 0.1072039E-13 GRAD(Rho)x 0.1361639E-15 GRAD(Rho)y 0.3578030E-14 GRAD(Rho)z -0.1010474E-13 Laplacian 0.5157298E+00 (-1/4)Del**2(Rho)) -0.1289324E+00 Diamond 0.8468367E+00 Metallicity 0.4250262E+01 Ellipticity 0.4584728E-02 Gb(Abramov) 0.1772877E+00 Vb(Abramov) -0.2256430E+00 Hb(Abramov) -0.4835529E-01 Ex_ueg -0.4682001E-01 Ec_ueg -0.6946506E-02 Delta_ex -0.5307770E-01 Delta_ec 0.1356306E-01 Delta_et -0.1757242E+00 Pxc 0.6740080E+01 Qxc -0.3913401E+01 3,-1 114 3 -1 -0.034857 0.856971 -3.228756 Rho 0.1418766E+00 |GRAD(Rho)| 0.4918779E-13 GRAD(Rho)x 0.4016343E-13 GRAD(Rho)y 0.2838144E-13 GRAD(Rho)z 0.9113465E-15 Laplacian 0.5770721E+00 (-1/4)Del**2(Rho)) -0.1442680E+00 Diamond 0.1081724E+01 Metallicity 0.4608586E+01 Ellipticity 0.1727871E-01 Gb(Abramov) 0.2069906E+00 Vb(Abramov) -0.2697132E+00 Hb(Abramov) -0.6272260E-01 Ex_ueg -0.5465117E-01 Ec_ueg -0.7925545E-02 Delta_ex -0.6100340E-01 Delta_ec 0.1461288E-01 Delta_et -0.1924835E+00 Pxc 0.6895572E+01 Qxc -0.4174633E+01 3,-1 115 3 -1 0.482732 3.346309 -1.511266 Rho 0.1528281E+00 |GRAD(Rho)| 0.1464805E-13 GRAD(Rho)x 0.9748794E-14 GRAD(Rho)y -0.6640772E-14 GRAD(Rho)z 0.8684839E-14 Laplacian 0.5956018E+00 (-1/4)Del**2(Rho)) -0.1489004E+00 Diamond 0.1222873E+01 Metallicity 0.5054320E+01 Ellipticity 0.6011234E-01 Gb(Abramov) 0.2246987E+00 Vb(Abramov) -0.3004970E+00 Hb(Abramov) -0.7579827E-01 Ex_ueg -0.6034707E-01 Ec_ueg -0.8624801E-02 Delta_ex -0.6414502E-01 Delta_ec 0.1484218E-01 Delta_et -0.1976142E+00 Pxc 0.6996923E+01 Qxc -0.4321805E+01 3,-1 116 3 +1 0.585229 3.458692 -0.004614 Rho 0.1200835E-01 |GRAD(Rho)| 0.5815380E-15 GRAD(Rho)x -0.1081828E-15 GRAD(Rho)y -0.5646577E-15 GRAD(Rho)z 0.8743327E-16 Laplacian 0.5629794E-01 (-1/4)Del**2(Rho)) -0.1407448E-01 Diamond 0.1787746E-02 Metallicity 0.7707723E+00 Ellipticity -0.1113237E+01 Gb(Abramov) 0.1119103E-01 Vb(Abramov) -0.8307569E-02 Hb(Abramov) 0.2883458E-02 Ex_ueg -0.2030935E-02 Ec_ueg -0.4599544E-03 Delta_ex -0.2632027E-02 Delta_ec 0.4883368E-03 Delta_et -0.3848552E-02 Pxc 0.4415514E+01 Qxc -0.5389778E+01 3,+1 117 3 +3 0.557480 3.301846 -0.002702 Rho 0.1195751E-01 |GRAD(Rho)| 0.2729838E-15 GRAD(Rho)x -0.5489349E-16 GRAD(Rho)y -0.2673949E-15 GRAD(Rho)z 0.2619205E-17 Laplacian 0.5526822E-01 (-1/4)Del**2(Rho)) -0.1381706E-01 Diamond 0.1359526E-02 Metallicity 0.7796011E+00 Ellipticity -0.8327527E+00 Gb(Abramov) 0.1100667E-01 Vb(Abramov) -0.8196282E-02 Hb(Abramov) 0.2810386E-02 Ex_ueg -0.2019480E-02 Ec_ueg -0.4576080E-03 Delta_ex -0.2468987E-02 Delta_ec 0.2796876E-03 Delta_et -0.2432361E-02 Pxc 0.4413122E+01 Qxc -0.8827660E+01 3,+3 118 3 -1 0.496515 3.345573 1.509381 Rho 0.1441099E+00 |GRAD(Rho)| 0.7114844E-13 GRAD(Rho)x 0.2286496E-13 GRAD(Rho)y 0.4985964E-13 GRAD(Rho)z -0.4531347E-13 Laplacian 0.5611627E+00 (-1/4)Del**2(Rho)) -0.1402907E+00 Diamond 0.1075427E+01 Metallicity 0.4864230E+01 Ellipticity 0.5586764E-01 Gb(Abramov) 0.2072615E+00 Vb(Abramov) -0.2742323E+00 Hb(Abramov) -0.6697079E-01 Ex_ueg -0.5580120E-01 Ec_ueg -0.8067536E-02 Delta_ex -0.5958692E-01 Delta_ec 0.1422295E-01 Delta_et -0.1879170E+00 Pxc 0.6916758E+01 Qxc -0.4189491E+01 3,-1 119 3 +1 0.990718 2.530614 0.571519 Rho 0.2673671E-01 |GRAD(Rho)| 0.2581143E-16 GRAD(Rho)x -0.1220538E-16 GRAD(Rho)y 0.1666428E-16 GRAD(Rho)z -0.1547774E-16 Laplacian 0.1060484E+00 (-1/4)Del**2(Rho)) -0.2651211E-01 Diamond 0.1520950E-01 Metallicity 0.1553420E+01 Ellipticity -0.3752121E+01 Gb(Abramov) 0.2453881E-01 Vb(Abramov) -0.2256552E-01 Hb(Abramov) 0.1973295E-02 Ex_ueg -0.5904672E-02 Ec_ueg -0.1176546E-02 Delta_ex -0.6714849E-02 Delta_ec 0.1798787E-02 Delta_et -0.1613991E-01 Pxc 0.5018648E+01 Qxc -0.3732986E+01 3,+1 120 3 +1 1.603098 -1.390743 -1.716413 Rho 0.2127714E-01 |GRAD(Rho)| 0.2203271E-16 GRAD(Rho)x 0.1715228E-16 GRAD(Rho)y -0.1361155E-16 GRAD(Rho)z -0.2442390E-17 Laplacian 0.8017483E-01 (-1/4)Del**2(Rho)) -0.2004371E-01 Diamond 0.8397694E-02 Metallicity 0.1404205E+01 Ellipticity -0.3328666E+01 Gb(Abramov) 0.1805338E-01 Vb(Abramov) -0.1606306E-01 Hb(Abramov) 0.1990324E-02 Ex_ueg -0.4354477E-02 Ec_ueg -0.9031652E-03 Delta_ex -0.4777052E-02 Delta_ec 0.1359963E-02 Delta_et -0.1153509E-01 Pxc 0.4821352E+01 Qxc -0.3512634E+01 3,+1 121 3 -1 1.605064 -2.721107 -1.982021 Rho 0.1261565E+00 |GRAD(Rho)| 0.7998821E-12 GRAD(Rho)x 0.7481395E-12 GRAD(Rho)y 0.2765268E-12 GRAD(Rho)z -0.6026218E-13 Laplacian 0.5057405E+00 (-1/4)Del**2(Rho)) -0.1264351E+00 Diamond 0.8241927E+00 Metallicity 0.4323827E+01 Ellipticity 0.4755653E-01 Gb(Abramov) 0.1754040E+00 Vb(Abramov) -0.2243729E+00 Hb(Abramov) -0.4896889E-01 Ex_ueg -0.4673024E-01 Ec_ueg -0.6935151E-02 Delta_ex -0.5197131E-01 Delta_ec 0.1319723E-01 Delta_et -0.1707511E+00 Pxc 0.6738172E+01 Qxc -0.3938046E+01 3,-1 122 3 -1 1.464795 -2.742632 1.972201 Rho 0.7206223E-01 |GRAD(Rho)| 0.1024668E-12 GRAD(Rho)x -0.1012775E-12 GRAD(Rho)y -0.3472143E-14 GRAD(Rho)z -0.1517395E-13 Laplacian 0.2868101E+00 (-1/4)Del**2(Rho)) -0.7170252E-01 Diamond 0.2368685E+00 Metallicity 0.2998230E+01 Ellipticity 0.6767361E-02 Gb(Abramov) 0.8363178E-01 Vb(Abramov) -0.9556105E-01 Hb(Abramov) -0.1192926E-01 Ex_ueg -0.2214770E-01 Ec_ueg -0.3666531E-02 Delta_ex -0.2585955E-01 Delta_ec 0.8422226E-02 Delta_et -0.9734579E-01 Pxc 0.6040506E+01 Qxc -0.3070394E+01 3,-1 123 3 -1 2.492961 -0.364117 -2.719576 Rho 0.1737951E+00 |GRAD(Rho)| 0.9817827E-13 GRAD(Rho)x 0.8582107E-13 GRAD(Rho)y 0.3629763E-13 GRAD(Rho)z 0.3092248E-13 Laplacian 0.6720293E+00 (-1/4)Del**2(Rho)) -0.1680073E+00 Diamond 0.1607862E+01 Metallicity 0.5549932E+01 Ellipticity 0.5939826E-01 Gb(Abramov) 0.2674097E+00 Vb(Abramov) -0.3668122E+00 Hb(Abramov) -0.9940243E-01 Ex_ueg -0.7163114E-01 Ec_ueg -0.9983768E-02 Delta_ex -0.7471312E-01 Delta_ec 0.1616994E-01 Delta_et -0.2185565E+00 Pxc 0.7174760E+01 Qxc -0.4620494E+01 3,-1 124 3 -1 1.711159 -0.727558 1.639310 Rho 0.2934996E-01 |GRAD(Rho)| 0.2226944E-16 GRAD(Rho)x 0.2185292E-16 GRAD(Rho)y 0.1469919E-17 GRAD(Rho)z 0.4027033E-17 Laplacian 0.1168794E+00 (-1/4)Del**2(Rho)) -0.2921985E-01 Diamond 0.2866820E-01 Metallicity 0.1646472E+01 Ellipticity 0.8093419E-01 Gb(Abramov) 0.2749818E-01 Vb(Abramov) -0.2577651E-01 Hb(Abramov) 0.1721672E-02 Ex_ueg -0.6686443E-02 Ec_ueg -0.1310126E-02 Delta_ex -0.8431137E-02 Delta_ec 0.3486636E-02 Delta_et -0.3182910E-01 Pxc 0.5103662E+01 Qxc -0.2418130E+01 3,-1 125 3 -1 2.501475 -0.400077 2.705863 Rho 0.1741766E+00 |GRAD(Rho)| 0.3742682E-15 GRAD(Rho)x -0.2865004E-15 GRAD(Rho)y -0.1719816E-16 GRAD(Rho)z 0.2402050E-15 Laplacian 0.6597942E+00 (-1/4)Del**2(Rho)) -0.1649486E+00 Diamond 0.1591163E+01 Metallicity 0.5673544E+01 Ellipticity 0.4791599E-01 Gb(Abramov) 0.2659395E+00 Vb(Abramov) -0.3669305E+00 Hb(Abramov) -0.1009910E+00 Ex_ueg -0.7184086E-01 Ec_ueg -0.1000873E-01 Delta_ex -0.7346197E-01 Delta_ec 0.1598900E-01 Delta_et -0.2165168E+00 Pxc 0.7177818E+01 Qxc -0.4594532E+01 3,-1 126 3 -1 2.710293 -1.653333 2.005508 Rho 0.1794721E+00 |GRAD(Rho)| 0.8558963E-11 GRAD(Rho)x 0.2601625E-11 GRAD(Rho)y 0.8130085E-11 GRAD(Rho)z -0.6237877E-12 Laplacian 0.6832102E+00 (-1/4)Del**2(Rho)) -0.1708025E+00 Diamond 0.1706481E+01 Metallicity 0.5759530E+01 Ellipticity 0.5749620E-01 Gb(Abramov) 0.2778254E+00 Vb(Abramov) -0.3848483E+00 Hb(Abramov) -0.1070229E+00 Ex_ueg -0.7476774E-01 Ec_ueg -0.1035615E-01 Delta_ex -0.7663251E-01 Delta_ec 0.1640578E-01 Delta_et -0.2228064E+00 Pxc 0.7219647E+01 Qxc -0.4671068E+01 3,-1 127 3 -1 2.722372 -1.552699 -1.990842 Rho 0.1363530E+00 |GRAD(Rho)| 0.1552305E-13 GRAD(Rho)x -0.1364178E-13 GRAD(Rho)y -0.6635615E-14 GRAD(Rho)z 0.3291766E-14 Laplacian 0.5293025E+00 (-1/4)Del**2(Rho)) -0.1323256E+00 Diamond 0.9539752E+00 Metallicity 0.4702735E+01 Ellipticity 0.4045830E-01 Gb(Abramov) 0.1919325E+00 Vb(Abramov) -0.2515394E+00 Hb(Abramov) -0.5960686E-01 Ex_ueg -0.5183282E-01 Ec_ueg -0.7575721E-02 Delta_ex -0.5550443E-01 Delta_ec 0.1369613E-01 Delta_et -0.1796795E+00 Pxc 0.6841965E+01 Qxc -0.4052564E+01 3,-1 128 3 +1 2.042088 -2.044211 0.147571 Rho 0.5027732E-02 |GRAD(Rho)| 0.4224129E-16 GRAD(Rho)x 0.1555146E-16 GRAD(Rho)y -0.3020333E-16 GRAD(Rho)z 0.2510454E-16 Laplacian 0.2041259E-01 (-1/4)Del**2(Rho)) -0.5103148E-02 Diamond 0.5061866E-03 Metallicity 0.4981214E+00 Ellipticity -0.5140239E+01 Gb(Abramov) 0.3825763E-02 Vb(Abramov) -0.2548378E-02 Hb(Abramov) 0.1277385E-02 Ex_ueg -0.6361329E-03 Ec_ueg -0.1481064E-03 Delta_ex -0.1040506E-02 Delta_ec 0.6865702E-03 Delta_et -0.3717156E-02 Pxc 0.4295107E+01 Qxc -0.1515513E+01 3,+1 129 3 +3 1.553004 -1.583317 -0.005685 Rho 0.4140923E-02 |GRAD(Rho)| 0.3961347E-15 GRAD(Rho)x -0.2566034E-15 GRAD(Rho)y 0.2528545E-15 GRAD(Rho)z 0.1647481E-15 Laplacian 0.1679592E-01 (-1/4)Del**2(Rho)) -0.4198981E-02 Diamond 0.1260730E-03 Metallicity 0.4380980E+00 Ellipticity -0.2792247E+00 Gb(Abramov) 0.3105915E-02 Vb(Abramov) -0.2012849E-02 Hb(Abramov) 0.1093066E-02 Ex_ueg -0.4911129E-03 Ec_ueg -0.1101326E-03 Delta_ex -0.5931864E-03 Delta_ec 0.1495172E-03 Delta_et -0.9231312E-03 Pxc 0.4459285E+01 Qxc -0.3967346E+01 3,+3 130 3 +3 1.335090 -1.369213 -2.648966 Rho 0.1134095E-01 |GRAD(Rho)| 0.7170434E-17 GRAD(Rho)x 0.2943806E-17 GRAD(Rho)y -0.4822660E-17 GRAD(Rho)z -0.4414871E-17 Laplacian 0.5104164E-01 (-1/4)Del**2(Rho)) -0.1276041E-01 Diamond 0.1084130E-02 Metallicity 0.7728663E+00 Ellipticity -0.6419173E+00 Gb(Abramov) 0.1015062E-01 Vb(Abramov) -0.7540833E-02 Hb(Abramov) 0.2609788E-02 Ex_ueg -0.1881847E-02 Ec_ueg -0.4292311E-03 Delta_ex -0.2219914E-02 Delta_ec 0.2126248E-03 Delta_et -0.1928196E-02 Pxc 0.4384228E+01 Qxc -0.1044052E+02 3,+3 131 3 +3 -1.055525 0.669308 1.759848 Rho 0.4492275E-02 |GRAD(Rho)| 0.9472073E-17 GRAD(Rho)x -0.3604787E-18 GRAD(Rho)y -0.9545952E-18 GRAD(Rho)z 0.9416951E-17 Laplacian 0.1751002E-01 (-1/4)Del**2(Rho)) -0.4377504E-02 Diamond 0.1209679E-03 Metallicity 0.4813236E+00 Ellipticity -0.4994997E+00 Gb(Abramov) 0.3269502E-02 Vb(Abramov) -0.2161500E-02 Hb(Abramov) 0.1108002E-02 Ex_ueg -0.5474446E-03 Ec_ueg -0.1251292E-03 Delta_ex -0.6037497E-03 Delta_ec 0.1064980E-03 Delta_et -0.7417838E-03 Pxc 0.4375035E+01 Qxc -0.5669120E+01 3,+3 132 3 +1 -1.455617 1.154342 2.511013 Rho 0.7815087E-02 |GRAD(Rho)| 0.9876831E-17 GRAD(Rho)x -0.6503084E-17 GRAD(Rho)y 0.3222173E-17 GRAD(Rho)z 0.6699202E-17 Laplacian 0.3507666E-01 (-1/4)Del**2(Rho)) -0.8769165E-02 Diamond 0.1013123E-02 Metallicity 0.6046229E+00 Ellipticity -0.1475630E+01 Gb(Abramov) 0.6729783E-02 Vb(Abramov) -0.4690401E-02 Hb(Abramov) 0.2039382E-02 Ex_ueg -0.1145417E-02 Ec_ueg -0.2699990E-03 Delta_ex -0.1661072E-02 Delta_ec 0.6664567E-03 Delta_et -0.4299806E-02 Pxc 0.4242300E+01 Qxc -0.2492393E+01 3,+1 133 3 -1 -0.353695 -3.087039 -1.609011 Rho 0.1304385E+00 |GRAD(Rho)| 0.1379453E-13 GRAD(Rho)x -0.8075056E-14 GRAD(Rho)y 0.9776284E-14 GRAD(Rho)z 0.5432005E-14 Laplacian 0.4802058E+00 (-1/4)Del**2(Rho)) -0.1200514E+00 Diamond 0.8306668E+00 Metallicity 0.4814252E+01 Ellipticity 0.1142887E+00 Gb(Abramov) 0.1763606E+00 Vb(Abramov) -0.2326698E+00 Hb(Abramov) -0.5630918E-01 Ex_ueg -0.4885693E-01 Ec_ueg -0.7203320E-02 Delta_ex -0.4993922E-01 Delta_ec 0.1277525E-01 Delta_et -0.1668380E+00 Pxc 0.6782557E+01 Qxc -0.3909059E+01 3,-1 134 3 -1 0.674833 -3.169598 0.881055 Rho 0.1241568E+00 |GRAD(Rho)| 0.2846158E-15 GRAD(Rho)x 0.3538904E-16 GRAD(Rho)y -0.2830954E-16 GRAD(Rho)z -0.2809845E-15 Laplacian 0.5017538E+00 (-1/4)Del**2(Rho)) -0.1254384E+00 Diamond 0.8072929E+00 Metallicity 0.4243657E+01 Ellipticity 0.1279098E-01 Gb(Abramov) 0.1723452E+00 Vb(Abramov) -0.2192521E+00 Hb(Abramov) -0.4690681E-01 Ex_ueg -0.4574524E-01 Ec_ueg -0.6810338E-02 Delta_ex -0.5142982E-01 Delta_ec 0.1326092E-01 Delta_et -0.1713302E+00 Pxc 0.6717029E+01 Qxc -0.3878301E+01 3,-1 135 3 -1 0.396602 -2.556424 -2.726351 Rho 0.1516575E+00 |GRAD(Rho)| 0.4844499E-13 GRAD(Rho)x -0.5514578E-14 GRAD(Rho)y 0.4751081E-13 GRAD(Rho)z -0.7696046E-14 Laplacian 0.5962370E+00 (-1/4)Del**2(Rho)) -0.1490592E+00 Diamond 0.1213371E+01 Metallicity 0.4984645E+01 Ellipticity 0.7912629E-01 Gb(Abramov) 0.2232074E+00 Vb(Abramov) -0.2973556E+00 Hb(Abramov) -0.7414815E-01 Ex_ueg -0.5973154E-01 Ec_ueg -0.8549704E-02 Delta_ex -0.6409600E-01 Delta_ec 0.1489455E-01 Delta_et -0.1981270E+00 Pxc 0.6986386E+01 Qxc -0.4303319E+01 3,-1 136 3 -1 0.790167 -3.172244 -0.894674 Rho 0.1315098E+00 |GRAD(Rho)| 0.9997479E-14 GRAD(Rho)x -0.2608726E-15 GRAD(Rho)y 0.6949668E-14 GRAD(Rho)z 0.7182175E-14 Laplacian 0.5423129E+00 (-1/4)Del**2(Rho)) -0.1355782E+00 Diamond 0.9248475E+00 Metallicity 0.4321421E+01 Ellipticity 0.1547782E-01 Gb(Abramov) 0.1880339E+00 Vb(Abramov) -0.2404896E+00 Hb(Abramov) -0.5245570E-01 Ex_ueg -0.4939266E-01 Ec_ueg -0.7270601E-02 Delta_ex -0.5624188E-01 Delta_ec 0.1392222E-01 Delta_et -0.1811676E+00 Pxc 0.6793477E+01 Qxc -0.4039720E+01 3,-1 137 3 -1 0.282187 -2.526634 2.727365 Rho 0.1363914E+00 |GRAD(Rho)| 0.2140817E-15 GRAD(Rho)x 0.6059843E-16 GRAD(Rho)y 0.1191606E-15 GRAD(Rho)z 0.1672111E-15 Laplacian 0.5202518E+00 (-1/4)Del**2(Rho)) -0.1300629E+00 Diamond 0.9396920E+00 Metallicity 0.4786793E+01 Ellipticity 0.5909522E-01 Gb(Abramov) 0.1904727E+00 Vb(Abramov) -0.2508824E+00 Hb(Abramov) -0.6040974E-01 Ex_ueg -0.5185227E-01 Ec_ueg -0.7578144E-02 Delta_ex -0.5457843E-01 Delta_ec 0.1349558E-01 Delta_et -0.1771258E+00 Pxc 0.6842344E+01 Qxc -0.4044170E+01 3,-1 138 3 +1 1.458271 -1.490174 2.859412 Rho 0.1126148E-01 |GRAD(Rho)| 0.1077691E-16 GRAD(Rho)x 0.7609543E-17 GRAD(Rho)y 0.6818355E-17 GRAD(Rho)z -0.3427349E-17 Laplacian 0.5041845E-01 (-1/4)Del**2(Rho)) -0.1260461E-01 Diamond 0.1591481E-02 Metallicity 0.7733028E+00 Ellipticity -0.1198961E+01 Gb(Abramov) 0.1002761E-01 Vb(Abramov) -0.7450598E-02 Hb(Abramov) 0.2577007E-02 Ex_ueg -0.1864286E-02 Ec_ueg -0.4255846E-03 Delta_ex -0.2355334E-02 Delta_ec 0.5082416E-03 Delta_et -0.3868047E-02 Pxc 0.4380528E+01 Qxc -0.4634280E+01 3,+1 139 3 +3 1.336353 -1.387948 2.649767 Rho 0.1105650E-01 |GRAD(Rho)| 0.1361001E-16 GRAD(Rho)x 0.8246731E-17 GRAD(Rho)y 0.3814188E-19 GRAD(Rho)z -0.1082693E-16 Laplacian 0.4885460E-01 (-1/4)Del**2(Rho)) -0.1221365E-01 Diamond 0.1013530E-02 Metallicity 0.7739934E+00 Ellipticity -0.6283748E+00 Gb(Abramov) 0.9717981E-02 Vb(Abramov) -0.7222312E-02 Hb(Abramov) 0.2495669E-02 Ex_ueg -0.1819179E-02 Ec_ueg -0.4161909E-03 Delta_ex -0.2112961E-02 Delta_ec 0.2104416E-03 Delta_et -0.1885688E-02 Pxc 0.4371020E+01 Qxc -0.1004060E+02 3,+3 140 3 -1 0.554960 -1.861992 -1.618441 Rho 0.4174816E-01 |GRAD(Rho)| 0.2183935E-14 GRAD(Rho)x 0.1799300E-14 GRAD(Rho)y 0.1195286E-14 GRAD(Rho)z -0.3215377E-15 Laplacian 0.1696610E+00 (-1/4)Del**2(Rho)) -0.4241524E-01 Diamond 0.6850915E-01 Metallicity 0.2040611E+01 Ellipticity 0.3663406E-01 Gb(Abramov) 0.4270233E-01 Vb(Abramov) -0.4298942E-01 Hb(Abramov) -0.2870877E-03 Ex_ueg -0.1069633E-01 Ec_ueg -0.1964096E-02 Delta_ex -0.1341529E-01 Delta_ec 0.5179824E-02 Delta_et -0.5209097E-01 Pxc 0.5445933E+01 Qxc -0.2589913E+01 3,-1 141 3 +1 1.158781 -0.406657 2.451678 Rho 0.2251389E-01 |GRAD(Rho)| 0.2453675E-16 GRAD(Rho)x 0.1825387E-16 GRAD(Rho)y 0.5840731E-17 GRAD(Rho)z 0.1532104E-16 Laplacian 0.8830682E-01 (-1/4)Del**2(Rho)) -0.2207670E-01 Diamond 0.1106386E-01 Metallicity 0.1400780E+01 Ellipticity -0.5956723E+01 Gb(Abramov) 0.1987190E-01 Vb(Abramov) -0.1766710E-01 Hb(Abramov) 0.2204801E-02 Ex_ueg -0.4695182E-02 Ec_ueg -0.9643758E-03 Delta_ex -0.5474143E-02 Delta_ec 0.1735853E-02 Delta_et -0.1486042E-01 Pxc 0.4868623E+01 Qxc -0.3153575E+01 3,+1 142 3 -1 1.355810 2.059850 0.014092 Rho 0.4324089E-01 |GRAD(Rho)| 0.1791100E-15 GRAD(Rho)x 0.1757585E-15 GRAD(Rho)y 0.3443390E-16 GRAD(Rho)z 0.1912266E-17 Laplacian 0.1727807E+00 (-1/4)Del**2(Rho)) -0.4319517E-01 Diamond 0.7357225E-01 Metallicity 0.2124593E+01 Ellipticity 0.1588279E-01 Gb(Abramov) 0.4409214E-01 Vb(Abramov) -0.4498910E-01 Hb(Abramov) -0.8969668E-03 Ex_ueg -0.1120928E-01 Ec_ueg -0.2044811E-02 Delta_ex -0.1380178E-01 Delta_ec 0.5310374E-02 Delta_et -0.5391692E-01 Pxc 0.5481820E+01 Qxc -0.2599023E+01 3,-1 143 3 -1 -0.204108 2.389364 -2.346624 Rho 0.1146335E+00 |GRAD(Rho)| 0.3076786E-15 GRAD(Rho)x -0.8713259E-16 GRAD(Rho)y 0.2081668E-15 GRAD(Rho)z 0.2091426E-15 Laplacian 0.4665661E+00 (-1/4)Del**2(Rho)) -0.1166415E+00 Diamond 0.6776779E+00 Metallicity 0.3995330E+01 Ellipticity 0.9570594E-02 Gb(Abramov) 0.1554313E+00 Vb(Abramov) -0.1942210E+00 Hb(Abramov) -0.3878973E-01 Ex_ueg -0.4112765E-01 Ec_ueg -0.6219723E-02 Delta_ex -0.4685982E-01 Delta_ec 0.1245338E-01 Delta_et -0.1585085E+00 Pxc 0.6612457E+01 Qxc -0.3762820E+01 3,-1 144 3 -1 -0.535283 -3.079399 1.595220 Rho 0.2057670E+00 |GRAD(Rho)| 0.4581485E-15 GRAD(Rho)x 0.4503776E-15 GRAD(Rho)y -0.8263188E-16 GRAD(Rho)z 0.1523304E-16 Laplacian 0.7786090E+00 (-1/4)Del**2(Rho)) -0.1946523E+00 Diamond 0.2279225E+01 Metallicity 0.6347267E+01 Ellipticity 0.1700280E-01 Gb(Abramov) 0.3356865E+00 Vb(Abramov) -0.4767207E+00 Hb(Abramov) -0.1410342E+00 Ex_ueg -0.8971935E-01 Ec_ueg -0.1210488E-01 Delta_ex -0.9033829E-01 Delta_ec 0.1786890E-01 Delta_et -0.2450909E+00 Pxc 0.7411836E+01 Qxc -0.5055615E+01 3,-1 145 3 -1 -1.359185 2.639579 -1.618257 Rho 0.1342172E+00 |GRAD(Rho)| 0.1757563E-15 GRAD(Rho)x 0.1636061E-15 GRAD(Rho)y 0.6401536E-16 GRAD(Rho)z -0.5034764E-17 Laplacian 0.5138739E+00 (-1/4)Del**2(Rho)) -0.1284685E+00 Diamond 0.9112514E+00 Metallicity 0.4718134E+01 Ellipticity 0.9929719E-01 Gb(Abramov) 0.1866676E+00 Vb(Abramov) -0.2448667E+00 Hb(Abramov) -0.5819910E-01 Ex_ueg -0.5075311E-01 Ec_ueg -0.7440978E-02 Delta_ex -0.5370924E-01 Delta_ec 0.1339901E-01 Delta_et -0.1754519E+00 Pxc 0.6820758E+01 Qxc -0.4008447E+01 3,-1 146 3 +1 1.416663 -1.642180 1.719040 Rho 0.2079514E-01 |GRAD(Rho)| 0.4163257E-11 GRAD(Rho)x -0.2384432E-11 GRAD(Rho)y -0.3393736E-11 GRAD(Rho)z 0.3602176E-12 Laplacian 0.7901181E-01 (-1/4)Del**2(Rho)) -0.1975295E-01 Diamond 0.8701231E-02 Metallicity 0.1371484E+01 Ellipticity -0.4955974E+01 Gb(Abramov) 0.1768378E-01 Vb(Abramov) -0.1561460E-01 Hb(Abramov) 0.2069174E-02 Ex_ueg -0.4223450E-02 Ec_ueg -0.8794300E-03 Delta_ex -0.4774039E-02 Delta_ec 0.1509268E-02 Delta_et -0.1266903E-01 Pxc 0.4802486E+01 Qxc -0.3163149E+01 3,+1 147 3 -1 1.878222 3.051892 -0.701008 Rho 0.1017342E+00 |GRAD(Rho)| 0.3384116E-12 GRAD(Rho)x -0.3198996E-12 GRAD(Rho)y -0.1015858E-12 GRAD(Rho)z -0.4320870E-13 Laplacian 0.3985331E+00 (-1/4)Del**2(Rho)) -0.9963329E-01 Diamond 0.5039010E+00 Metallicity 0.3833487E+01 Ellipticity 0.3033646E-01 Gb(Abramov) 0.1300793E+00 Vb(Abramov) -0.1605254E+00 Hb(Abramov) -0.3044606E-01 Ex_ueg -0.3507583E-01 Ec_ueg -0.5430226E-02 Delta_ex -0.3895816E-01 Delta_ec 0.1100672E-01 Delta_et -0.1371101E+00 Pxc 0.6459369E+01 Qxc -0.3539488E+01 3,-1 148 3 -1 2.949103 0.426887 -1.622025 Rho 0.1133302E+00 |GRAD(Rho)| 0.7312095E-14 GRAD(Rho)x 0.1280073E-14 GRAD(Rho)y -0.6630798E-14 GRAD(Rho)z -0.2803689E-14 Laplacian 0.4640662E+00 (-1/4)Del**2(Rho)) -0.1160166E+00 Diamond 0.6692467E+00 Metallicity 0.3941029E+01 Ellipticity 0.1332567E-01 Gb(Abramov) 0.1535485E+00 Vb(Abramov) -0.1910804E+00 Hb(Abramov) -0.3753191E-01 Ex_ueg -0.4050539E-01 Ec_ueg -0.6139396E-02 Delta_ex -0.4654614E-01 Delta_ec 0.1253345E-01 Delta_et -0.1593751E+00 Pxc 0.6597618E+01 Qxc -0.3713754E+01 3,-1 149 3 -1 2.950622 0.332949 1.593707 Rho 0.8033744E-01 |GRAD(Rho)| 0.2655268E-15 GRAD(Rho)x 0.1717465E-17 GRAD(Rho)y 0.2584874E-15 GRAD(Rho)z -0.6071109E-16 Laplacian 0.3313451E+00 (-1/4)Del**2(Rho)) -0.8283628E-01 Diamond 0.3155856E+00 Metallicity 0.3110731E+01 Ellipticity 0.3205579E-02 Gb(Abramov) 0.9817109E-01 Vb(Abramov) -0.1135059E+00 Hb(Abramov) -0.1533481E-01 Ex_ueg -0.2560211E-01 Ec_ueg -0.4150264E-02 Delta_ex -0.3069295E-01 Delta_ec 0.9653561E-02 Delta_et -0.1144741E+00 Pxc 0.6168789E+01 Qxc -0.3179443E+01 3,-1 150 3 -1 -1.730095 -0.015985 -1.643962 Rho 0.6223689E-02 |GRAD(Rho)| 0.3257244E-17 GRAD(Rho)x -0.1882551E-17 GRAD(Rho)y -0.2623871E-17 GRAD(Rho)z -0.4253719E-18 Laplacian 0.2305762E-01 (-1/4)Del**2(Rho)) -0.5764405E-02 Diamond 0.7789984E-03 Metallicity 0.6293300E+00 Ellipticity 0.4916581E+00 Gb(Abramov) 0.4447556E-02 Vb(Abramov) -0.3130706E-02 Hb(Abramov) 0.1316850E-02 Ex_ueg -0.8455038E-03 Ec_ueg -0.1999473E-03 Delta_ex -0.1236325E-02 Delta_ec 0.7968208E-03 Delta_et -0.4593055E-02 Pxc 0.4228632E+01 Qxc -0.1551573E+01 3,-1 151 3 +3 -1.521037 2.101678 0.002627 Rho 0.6312580E-02 |GRAD(Rho)| 0.6642273E-17 GRAD(Rho)x 0.2053973E-17 GRAD(Rho)y -0.3602905E-18 GRAD(Rho)z -0.6306439E-17 Laplacian 0.2701904E-01 (-1/4)Del**2(Rho)) -0.6754759E-02 Diamond 0.3648489E-03 Metallicity 0.5499056E+00 Ellipticity -0.6328426E+00 Gb(Abramov) 0.5122253E-02 Vb(Abramov) -0.3489746E-02 Hb(Abramov) 0.1632506E-02 Ex_ueg -0.8616434E-03 Ec_ueg -0.2038285E-03 Delta_ex -0.1067835E-02 Delta_ec 0.2465658E-03 Delta_et -0.1672163E-02 Pxc 0.4227295E+01 Qxc -0.4330832E+01 3,+3 152 3 -1 0.527347 -3.927225 2.213099 Rho 0.2193970E+00 |GRAD(Rho)| 0.1086649E-14 GRAD(Rho)x -0.1883124E-15 GRAD(Rho)y 0.1040346E-14 GRAD(Rho)z -0.2510470E-15 Laplacian 0.8104484E+00 (-1/4)Del**2(Rho)) -0.2026121E+00 Diamond 0.2572823E+01 Metallicity 0.6785870E+01 Ellipticity 0.1147574E-01 Gb(Abramov) 0.3642246E+00 Vb(Abramov) -0.5258372E+00 Hb(Abramov) -0.1616125E+00 Ex_ueg -0.9772955E-01 Ec_ueg -0.1302652E-01 Delta_ex -0.9566091E-01 Delta_ec 0.1837543E-01 Delta_et -0.2534844E+00 Pxc 0.7502350E+01 Qxc -0.5205915E+01 3,-1 153 3 -1 0.757958 -3.939390 -2.232753 Rho 0.2246275E+00 |GRAD(Rho)| 0.1091388E-10 GRAD(Rho)x 0.1434364E-11 GRAD(Rho)y -0.1011819E-10 GRAD(Rho)z -0.3831146E-11 Laplacian 0.8182540E+00 (-1/4)Del**2(Rho)) -0.2045635E+00 Diamond 0.2678896E+01 Metallicity 0.6990314E+01 Ellipticity 0.2717083E-02 Gb(Abramov) 0.3747029E+00 Vb(Abramov) -0.5448422E+00 Hb(Abramov) -0.1701394E+00 Ex_ueg -0.1008484E+00 Ec_ueg -0.1338294E-01 Delta_ex -0.9721154E-01 Delta_ec 0.1849649E-01 Delta_et -0.2557595E+00 Pxc 0.7535597E+01 Qxc -0.5255674E+01 3,-1 154 3 -1 2.037742 -2.037761 -0.025681 Rho 0.5035105E-02 |GRAD(Rho)| 0.4971383E-17 GRAD(Rho)x 0.3422569E-17 GRAD(Rho)y 0.3517668E-17 GRAD(Rho)z 0.7916317E-18 Laplacian 0.2036384E-01 (-1/4)Del**2(Rho)) -0.5090960E-02 Diamond 0.5463321E-03 Metallicity 0.5005350E+00 Ellipticity 0.1169231E+02 Gb(Abramov) 0.3818674E-02 Vb(Abramov) -0.2546388E-02 Hb(Abramov) 0.1272286E-02 Ex_ueg -0.6373771E-03 Ec_ueg -0.1484238E-03 Delta_ex -0.1075436E-02 Delta_ec 0.7512191E-03 Delta_et -0.4043901E-02 Pxc 0.4294304E+01 Qxc -0.1431587E+01 3,-1 155 3 -1 1.043977 -0.109884 3.483679 Rho 0.7466383E-01 |GRAD(Rho)| 0.1299458E-15 GRAD(Rho)x 0.1277038E-15 GRAD(Rho)y -0.1003628E-17 GRAD(Rho)z 0.2401381E-16 Laplacian 0.2998641E+00 (-1/4)Del**2(Rho)) -0.7496603E-01 Diamond 0.2592840E+00 Metallicity 0.3042326E+01 Ellipticity 0.9245201E-02 Gb(Abramov) 0.8798920E-01 Vb(Abramov) -0.1010124E+00 Hb(Abramov) -0.1302317E-01 Ex_ueg -0.2322017E-01 Ec_ueg -0.3817862E-02 Delta_ex -0.2727106E-01 Delta_ec 0.8775904E-02 Delta_et -0.1022889E+00 Pxc 0.6081982E+01 Qxc -0.3107493E+01 3,-1 156 3 -1 3.232054 3.121363 0.010095 Rho 0.2241593E+00 |GRAD(Rho)| 0.6205457E-14 GRAD(Rho)x 0.1871225E-14 GRAD(Rho)y 0.4884927E-14 GRAD(Rho)z 0.3338219E-14 Laplacian 0.8178607E+00 (-1/4)Del**2(Rho)) -0.2044652E+00 Diamond 0.2671257E+01 Metallicity 0.6969395E+01 Ellipticity 0.3867358E-02 Gb(Abramov) 0.3738099E+00 Vb(Abramov) -0.5431546E+00 Hb(Abramov) -0.1693447E+00 Ex_ueg -0.1005682E+00 Ec_ueg -0.1335097E-01 Delta_ex -0.9711442E-01 Delta_ec 0.1850244E-01 Delta_et -0.2558286E+00 Pxc 0.7532653E+01 Qxc -0.5248736E+01 3,-1 157 3 -1 -0.102773 0.006990 -4.501375 Rho 0.2176665E+00 |GRAD(Rho)| 0.1699354E-14 GRAD(Rho)x -0.6844704E-16 GRAD(Rho)y -0.2654466E-15 GRAD(Rho)z 0.1677098E-14 Laplacian 0.8053708E+00 (-1/4)Del**2(Rho)) -0.2013427E+00 Diamond 0.2534009E+01 Metallicity 0.6739124E+01 Ellipticity 0.1593011E-01 Gb(Abramov) 0.3603740E+00 Vb(Abramov) -0.5194054E+00 Hb(Abramov) -0.1590313E+00 Ex_ueg -0.9670316E-01 Ec_ueg -0.1290895E-01 Delta_ex -0.9487663E-01 Delta_ec 0.1831811E-01 Delta_et -0.2526422E+00 Pxc 0.7491174E+01 Qxc -0.5179390E+01 3,-1 158 3 -1 2.704848 1.897593 -0.712467 Rho 0.1515536E+00 |GRAD(Rho)| 0.3260645E-11 GRAD(Rho)x -0.6607697E-12 GRAD(Rho)y 0.2120392E-11 GRAD(Rho)z 0.2387284E-11 Laplacian 0.6249092E+00 (-1/4)Del**2(Rho)) -0.1562273E+00 Diamond 0.1266015E+01 Metallicity 0.4750506E+01 Ellipticity 0.2422695E-01 Gb(Abramov) 0.2278447E+00 Vb(Abramov) -0.2994620E+00 Hb(Abramov) -0.7161735E-01 Ex_ueg -0.5967695E-01 Ec_ueg -0.8543039E-02 Delta_ex -0.6712116E-01 Delta_ec 0.1553178E-01 Delta_et -0.2063907E+00 Pxc 0.6985447E+01 Qxc -0.4321536E+01 3,-1 159 3 -1 2.715224 1.879056 0.691831 Rho 0.1756972E+00 |GRAD(Rho)| 0.1484420E-12 GRAD(Rho)x -0.1308276E-12 GRAD(Rho)y 0.8068904E-15 GRAD(Rho)z -0.7013219E-13 Laplacian 0.7243752E+00 (-1/4)Del**2(Rho)) -0.1810938E+00 Diamond 0.1734250E+01 Metallicity 0.5243136E+01 Ellipticity 0.4137406E-01 Gb(Abramov) 0.2789791E+00 Vb(Abramov) -0.3768644E+00 Hb(Abramov) -0.9788532E-01 Ex_ueg -0.7267834E-01 Ec_ueg -0.1010833E-01 Delta_ex -0.8057872E-01 Delta_ec 0.1706776E-01 Delta_et -0.2300441E+00 Pxc 0.7189945E+01 Qxc -0.4721109E+01 3,-1 160 3 -1 -1.349953 2.631279 1.634828 Rho 0.1363072E+00 |GRAD(Rho)| 0.2687040E-15 GRAD(Rho)x 0.2471710E-15 GRAD(Rho)y 0.7514876E-16 GRAD(Rho)z 0.7389854E-16 Laplacian 0.5196270E+00 (-1/4)Del**2(Rho)) -0.1299068E+00 Diamond 0.9405611E+00 Metallicity 0.4787620E+01 Ellipticity 0.1020386E+00 Gb(Abramov) 0.1902619E+00 Vb(Abramov) -0.2506170E+00 Hb(Abramov) -0.6035511E-01 Ex_ueg -0.5180961E-01 Ec_ueg -0.7572829E-02 Delta_ex -0.5453520E-01 Delta_ec 0.1353581E-01 Delta_et -0.1777459E+00 Pxc 0.6841513E+01 Qxc -0.4028957E+01 3,-1 161 3 -1 -0.048597 0.031398 4.534614 Rho 0.2187929E+00 |GRAD(Rho)| 0.1248111E-14 GRAD(Rho)x 0.6362573E-16 GRAD(Rho)y 0.2428613E-15 GRAD(Rho)z 0.1222601E-14 Laplacian 0.8068404E+00 (-1/4)Del**2(Rho)) -0.2017101E+00 Diamond 0.2556069E+01 Metallicity 0.6784964E+01 Ellipticity 0.1651867E-01 Gb(Abramov) 0.3625727E+00 Vb(Abramov) -0.5234353E+00 Hb(Abramov) -0.1608626E+00 Ex_ueg -0.9737093E-01 Ec_ueg -0.1298546E-01 Delta_ex -0.9518636E-01 Delta_ec 0.1834216E-01 Delta_et -0.2531194E+00 Pxc 0.7498459E+01 Qxc -0.5189483E+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 61 62 63 64 65 66 67 68 69 70 140 136 133 121 135 153 157 57 160 58 62 118 65 124 94 149 126 125 95 74 114 108 80 72 156 142 158 159 147 90 161 77 110 113 71 155 69 144 134 137 122 152 99 148 93 123 127 96 61 143 145 67 115 59 75 106 150 109 52 50 107 76 104 89 51 48 54 154 55 103 1 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 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 14 14 14 14 14 15 16 17 18 19 21 21 22 23 26 13 24 26 33 39 41 5 15 23 25 34 40 43 16 22 27 35 38 44 13 18 28 29 39 8 15 20 27 31 40 9 16 19 25 32 38 16 17 24 32 35 37 13 20 22 29 33 42 15 18 21 30 31 34 36 19 28 36 45 46 36 36 47 20 23 28 46 24 45 47 2.426074 1.943017 1.966263 1.967411 1.896131 1.741818 1.754179 2.394544 1.943652 1.939655 1.985038 1.917224 1.737390 2.579289 1.963057 2.140571 1.829662 1.842813 1.747202 2.354555 1.912568 1.749948 2.196718 2.066657 1.742631 2.412525 1.886830 1.828743 2.059915 2.016565 1.752122 2.389541 1.752297 1.958541 2.000802 2.184742 2.378203 1.777107 1.968329 1.940298 2.198419 1.750998 2.576769 2.002253 1.939201 1.843505 1.938113 1.741530 2.410015 1.998714 1.949872 1.737850 1.893667 1.946457 1.727314 3.265991 3.228631 1.688182 1.716711 1.715906 1.742158 1.729326 1.768766 3.266734 2.968687 3.000340 1.008124 3.300146 1.009592 0.999065 2.427620 1.943794 1.967443 1.968097 1.896855 1.741829 1.754214 2.396258 1.945318 1.940312 1.985731 1.917948 1.737402 2.580938 1.963708 2.141191 1.830000 1.843337 1.747224 2.356279 1.913073 1.750036 2.197488 2.067322 1.742649 2.414149 1.887383 1.829244 2.060615 2.017244 1.752155 2.391470 1.752373 1.959028 2.001605 2.185564 2.379885 1.777228 1.968862 1.941039 2.199153 1.751015 2.578414 2.003006 1.939842 1.844065 1.938689 1.741543 2.411550 1.999470 1.951635 1.737866 1.894366 1.947068 1.727364 3.299787 3.259853 1.688269 1.721314 1.720656 1.742165 1.729369 1.772032 3.269822 2.975260 3.010100 1.008203 3.302957 1.009674 0.999150 27 23 23 23 23 21 22 27 23 26 23 23 23 29 23 30 25 22 20 27 23 21 29 26 25 27 23 23 25 23 23 27 21 23 24 29 27 23 23 25 25 21 29 26 23 22 23 20 27 25 24 25 23 26 24 35 35 21 27 26 24 22 25 35 33 33 20 35 19 18 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 Mo O Mo Mo Mo Mo Mo O O Mo Mo Mo 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 O O O H H H 2.2689 -0.7765 2.2808 2.2472 2.2195 2.3217 2.1995 -0.7550 -0.7730 2.1964 2.2635 2.2651 -1.0895 -0.9192 -1.1120 -1.0890 -0.7988 -0.9316 -0.7304 -0.9142 -0.7584 -0.9260 -0.7530 -0.9292 -0.9289 -0.7805 -0.8802 -0.7306 -0.8911 -0.7427 -0.9082 -0.9434 -0.9188 -0.9054 -0.8940 2.2170 -0.7705 -0.9052 -0.9140 -0.9156 -0.7510 -0.7599 -0.7401 -0.7754 0.2789 0.2780 0.2748 1.9462 1.9655 1.9445 1.9545 1.9736 1.9291 1.9784 1.9698 1.9662 1.9700 1.9447 1.9522 1.9379 1.9557 1.9323 1.9383 1.9684 1.9376 1.9730 1.9399 1.8768 1.9379 1.8779 1.9380 1.9372 1.8769 1.9495 1.9732 1.9535 1.9708 1.9479 1.9449 1.9439 1.9437 1.9537 0.8768 1.9662 1.9518 1.9487 1.9468 1.9686 1.9695 1.9712 1.9671 0.5587 0.5591 0.5685 6.1090 4.7816 6.1018 6.1031 6.1047 6.0849 6.1158 4.7539 4.7769 6.1250 6.1047 6.1055 5.1175 4.9279 5.1455 5.1166 4.8000 4.9693 4.7265 4.9475 4.8536 4.9638 4.8467 4.9661 4.9669 4.8746 4.9030 4.7263 4.9110 4.7401 4.9336 4.9720 4.9470 4.9343 4.9122 1.3450 4.7745 4.9269 4.9390 4.9418 4.7512 4.7590 4.7370 4.7776 0.1625 0.1629 0.1567 3.6759 0.0295 3.6728 3.6952 3.7023 3.6642 3.7064 0.0313 0.0298 3.7085 3.6871 3.6771 0.0342 0.0357 0.0342 0.0341 0.0304 0.0247 0.0309 0.0268 0.0281 0.0243 0.0284 0.0251 0.0249 0.0290 0.0276 0.0311 0.0266 0.0318 0.0267 0.0265 0.0279 0.0274 0.0282 10.5612 0.0299 0.0266 0.0263 0.0270 0.0313 0.0315 0.0319 0.0306 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 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 44 45 46 47 Mo O Mo Mo Mo Mo Mo O O Mo Mo Mo 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 O O O H H H 3.168437 -1.053906 3.168902 3.154203 3.137986 3.168944 3.139773 -1.026187 -1.049932 3.143718 3.167836 3.165145 -1.196813 -0.842010 -1.217738 -1.198635 -0.985505 -1.212564 -1.010935 -1.197803 -0.752302 -1.210811 -0.747647 -1.197690 -1.210647 -0.760787 -1.158612 -1.008908 -1.155672 -1.015595 -1.169281 -1.194413 -1.192324 -1.181457 -1.165119 2.290910 -1.048808 -1.173414 -1.160404 -1.175490 -1.029807 -1.033241 -1.011815 -1.051713 0.032922 0.030784 0.028421 2.348866 -0.839080 2.354310 2.362841 2.354134 2.375594 2.348319 -0.800175 -0.834628 2.340817 2.369739 2.355308 -0.878881 -0.689231 -0.892562 -0.884012 -0.805147 -0.935601 -0.811305 -0.929966 -0.862655 -0.925198 -0.852560 -0.914917 -0.921205 -0.882826 -0.917041 -0.800097 -0.954079 -0.773834 -0.952068 -0.968257 -0.950772 -0.945712 -0.957780 1.684398 -0.832412 -0.965272 -0.933979 -0.950224 -0.797588 -0.809691 -0.770778 -0.829143 0.295668 0.297094 0.281586 2.491638 -0.812407 2.438503 2.441154 2.425361 2.460434 2.429166 -0.754775 -0.806887 2.432301 2.455498 2.437986 -0.930814 -0.695238 -0.925961 -0.910784 -0.858418 -1.024597 -0.835714 -1.000763 -0.960038 -1.026074 -0.946875 -1.005941 -1.009354 -0.926415 -0.981277 -0.818414 -0.974533 -0.744150 -0.995535 -1.046464 -0.990931 -0.995880 -0.968386 1.656369 -0.811607 -0.979997 -0.996207 -1.002326 -0.799022 -0.775702 -0.738722 -0.801209 0.419030 0.414649 0.349328 -18.70905937 -0.38381278 -0.46320141 18.71872780 62.75771825 18.59321433 -3.75865196 -21.16275831 2.43148092 -41.59495994 -270.7475 357.3868 -118.6848 -307.8742 -44.6742 -384.5938 Mar01-2024 15:01:00 Nodes: 1 Procs: 1 Mar01-2024 15:01:00 Nodes: 1 Procs: 1 0 Mar01-2024 15:01:01 Nodes: 1 Procs: 1 Mar01-2024 15:01:01 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Mar01-2024 15:01:02 Nodes: 1 Procs: 1 Mar01-2024 15:01:02 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar01-2024 15:01:03 Nodes: 1 Procs: 1 Mar01-2024 15:01:03 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar01-2024 15:01:04 Nodes: 1 Procs: 28 *** (NO TITLE) *** -6 -14.06005145 -14.12906721 -14.13188027 -14.13292646 -14.13324481 -14.13341502 -14.13351242 -14.13353481 -14.13354393 -14.13355217 -14.13355142 -14.13355362 -14.13356411 GEOMETRY CONVERGED