ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar07-2024 01:09:08 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.34 0.03 0.41 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 Mar07-2024 01:09:08 Nodes: 1 Procs: 1 Mar07-2024 01:09:08 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar07-2024 01:09:08 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.59 0.04 0.66 1 2 3 4 5 1 2 3 4 5 1 2.000 2.000 0.000 0.000 0.000 6.000 2.000 0.000 0.000 0.000 0.000 -139.491 -10.820 3.478 40.665 286.501 -95.429 -4.086 1.767 16.978 215.955 10.038 S S S S S P P P P P D S P S P P S D P S P S 1 1 2 2 3 3 1 4 4 5 5 2.00 6.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -139.4907 -95.4288 -10.8205 -4.0856 1.7668 3.4780 10.0377 16.9776 40.6653 215.9554 286.5008 1 Si -0.0000 4.0000 8.0000 0.0000 0.0000 Mar07-2024 01:09:08 Nodes: 1 Procs: 1 Mar07-2024 01:09:08 Nodes: 1 Procs: 1 0 Mar07-2024 01:09:08 Nodes: 1 Procs: 1 Mar07-2024 01:09:09 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar07-2024 01:09:09 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.46 0.01 0.51 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 Mar07-2024 01:09:08 Nodes: 1 Procs: 1 Mar07-2024 01:09:08 Nodes: 1 Procs: 1 0 Mar07-2024 01:09:08 Nodes: 1 Procs: 1 Mar07-2024 01:09:09 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Mar07-2024 01:09:09 Nodes: 1 Procs: 1 Mar07-2024 01:09:10 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar07-2024 01:09:10 Hydrogen (TZP) kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.35 0.02 1.41 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 Mar07-2024 01:09:08 Nodes: 1 Procs: 1 Mar07-2024 01:09:08 Nodes: 1 Procs: 1 0 Mar07-2024 01:09:08 Nodes: 1 Procs: 1 Mar07-2024 01:09:09 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Mar07-2024 01:09:09 Nodes: 1 Procs: 1 Mar07-2024 01:09:10 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar07-2024 01:09:10 Nodes: 1 Procs: 1 Mar07-2024 01:09:11 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar07-2024 01:09:13 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 2226.6250999999997 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0.3191703E+03 3,-3 18 3 -3 0.069456 1.721212 -2.907745 Rho 0.3188334E+03 3,-3 19 3 -3 -1.785875 -0.203150 3.206577 Rho 0.3192539E+03 3,-3 20 3 -3 2.849017 1.307046 -1.327288 Rho 0.3188666E+03 3,-3 21 3 -3 -2.166536 2.287153 -1.586686 Rho 0.3186995E+03 3,-3 22 3 -3 3.174097 -0.938527 -0.017289 Rho 0.3188613E+03 3,-3 23 3 -3 -2.169429 2.210542 1.529706 Rho 0.3192000E+03 3,-3 24 3 -3 0.982906 -3.286236 0.011498 Rho 0.3188533E+03 3,-3 25 3 -3 0.114383 1.739987 2.923778 Rho 0.3188263E+03 3,-3 26 3 -3 -1.267031 -3.052425 -1.314716 Rho 0.3187126E+03 3,-3 27 3 -3 2.914050 1.269908 1.312304 Rho 0.3188879E+03 3,-3 28 3 -3 -1.865209 -0.211943 -3.096379 Rho 0.3192607E+03 3,-3 29 3 -3 1.984572 -0.152512 -3.457253 Rho 0.3189953E+03 3,-3 30 3 -3 -0.828792 4.445471 -2.810719 Rho 0.3192656E+03 3,-3 31 3 -3 1.428969 3.531369 -1.371475 Rho 0.3189429E+03 3,-3 32 3 -3 0.182084 -2.063647 3.535340 Rho 0.3189027E+03 3,-3 33 3 -3 2.422698 -2.404939 -2.096577 Rho 0.3189313E+03 3,-3 34 3 -3 -0.828756 4.027119 -0.019813 Rho 0.3189296E+03 3,-3 35 3 -3 2.442374 -2.451342 2.101247 Rho 0.3189755E+03 3,-3 36 3 -3 0.672408 -4.649007 2.523940 Rho 0.3192162E+03 3,-3 37 3 -3 2.075831 -0.114018 3.439321 Rho 0.3189910E+03 3,-3 38 3 -3 0.092816 -2.100416 -3.460299 Rho 0.3189241E+03 3,-3 39 3 -3 1.411365 3.568690 1.346920 Rho 0.3189848E+03 3,-3 40 3 -3 0.794715 -4.649247 -2.498082 Rho 0.3192451E+03 3,-3 41 3 -3 4.592889 -0.606528 -2.488724 Rho 0.3192352E+03 3,-3 42 3 -3 -0.952924 4.388594 2.797296 Rho 0.3192171E+03 3,-3 43 3 -3 4.640239 -0.738186 2.443225 Rho 0.3192265E+03 3,-3 44 3 -3 -0.102075 0.019802 0.021964 Rho 0.1943361E+04 3,-3 45 3 -3 -2.058713 0.656497 0.700819 Rho 0.4334782E+00 3,-3 46 3 -3 -2.141235 1.355860 -1.242388 Rho 0.4446200E+00 3,-3 47 3 -3 -1.381655 -2.988705 -0.315314 Rho 0.4326588E+00 3,-3 48 3 -1 -1.977383 0.909595 -2.214793 Rho 0.1124262E-01 |GRAD(Rho)| 0.1068022E-16 GRAD(Rho)x 0.1432701E-17 GRAD(Rho)y -0.4987142E-17 GRAD(Rho)z -0.9335035E-17 Laplacian 0.4464117E-01 (-1/4)Del**2(Rho)) -0.1116029E-01 Diamond 0.3645949E-02 Metallicity 0.8709437E+00 Ellipticity 0.4891116E+00 Gb(Abramov) 0.9060193E-02 Vb(Abramov) -0.6960093E-02 Hb(Abramov) 0.2100100E-02 Ex_ueg -0.1860123E-02 Ec_ueg -0.4247195E-03 Delta_ex -0.2790614E-02 Delta_ec 0.1710716E-02 Delta_et -0.1172556E-01 Pxc 0.4379651E+01 Qxc -0.1631255E+01 3,-1 49 3 +1 -1.441830 1.171267 -2.425359 Rho 0.8818026E-02 |GRAD(Rho)| 0.6817866E-14 GRAD(Rho)x 0.6316756E-14 GRAD(Rho)y 0.1694593E-14 GRAD(Rho)z -0.1926201E-14 Laplacian 0.3991009E-01 (-1/4)Del**2(Rho)) -0.9977522E-02 Diamond 0.1218914E-02 Metallicity 0.6498544E+00 Ellipticity -0.1390808E+01 Gb(Abramov) 0.7732338E-02 Vb(Abramov) -0.5487153E-02 Hb(Abramov) 0.2245185E-02 Ex_ueg -0.1345489E-02 Ec_ueg -0.3147457E-03 Delta_ex -0.1884443E-02 Delta_ec 0.6501366E-03 Delta_et -0.4400962E-02 Pxc 0.4274845E+01 Qxc -0.2898533E+01 3,+1 50 3 -1 -2.145243 1.564244 -1.319372 Rho 0.3212245E+00 |GRAD(Rho)| 0.9558291E-13 GRAD(Rho)x -0.8195305E-13 GRAD(Rho)y 0.4132569E-13 GRAD(Rho)z -0.2668290E-13 Laplacian -0.1647749E+01 (-1/4)Del**2(Rho)) 0.4119373E+00 Diamond 0.5779752E+01 Metallicity -0.6300907E+01 Ellipticity 0.1984628E-02 Gb(Abramov) 0.1579716E+00 Vb(Abramov) -0.7278805E+00 Hb(Abramov) -0.5699089E+00 Ex_ueg -0.1624787E+00 Ec_ueg -0.2023509E-01 Delta_ex 0.1643531E+00 Delta_ec 0.5745405E-01 Delta_et -0.1366104E+01 Pxc 0.8029556E+01 Qxc 0.2860600E+01 3,-1 51 3 +1 -2.061540 1.838775 -0.024751 Rho 0.7294696E-02 |GRAD(Rho)| 0.7936227E-17 GRAD(Rho)x 0.1945871E-18 GRAD(Rho)y -0.6270938E-17 GRAD(Rho)z -0.4860163E-17 Laplacian 0.2907524E-01 (-1/4)Del**2(Rho)) -0.7268809E-02 Diamond 0.8692366E-03 Metallicity 0.6502822E+00 Ellipticity -0.1951753E+01 Gb(Abramov) 0.5633669E-02 Vb(Abramov) -0.3998529E-02 Hb(Abramov) 0.1635140E-02 Ex_ueg -0.1044868E-02 Ec_ueg -0.2469613E-03 Delta_ex -0.1413266E-02 Delta_ec 0.6569634E-03 Delta_et -0.4092781E-02 Pxc 0.4230897E+01 Qxc -0.2151209E+01 3,+1 52 3 -1 -2.068331 2.201978 -0.023776 Rho 0.7564738E-02 |GRAD(Rho)| 0.3673540E-14 GRAD(Rho)x -0.5373233E-15 GRAD(Rho)y 0.3625171E-14 GRAD(Rho)z -0.2535943E-15 Laplacian 0.2955585E-01 (-1/4)Del**2(Rho)) -0.7388961E-02 Diamond 0.1307535E-02 Metallicity 0.6796619E+00 Ellipticity 0.7062414E+00 Gb(Abramov) 0.5762973E-02 Vb(Abramov) -0.4136986E-02 Hb(Abramov) 0.1625988E-02 Ex_ueg -0.1096757E-02 Ec_ueg -0.2589005E-03 Delta_ex -0.1651278E-02 Delta_ec 0.1029971E-02 Delta_et -0.6293527E-02 Pxc 0.4236210E+01 Qxc -0.1603227E+01 3,-1 53 3 +1 -1.471073 1.148100 2.454034 Rho 0.8133042E-02 |GRAD(Rho)| 0.5122327E-14 GRAD(Rho)x 0.1830391E-14 GRAD(Rho)y 0.4430008E-14 GRAD(Rho)z -0.1806359E-14 Laplacian 0.3650823E-01 (-1/4)Del**2(Rho)) -0.9127056E-02 Diamond 0.1179151E-02 Metallicity 0.6208368E+00 Ellipticity -0.1576246E+01 Gb(Abramov) 0.7029106E-02 Vb(Abramov) -0.4931156E-02 Hb(Abramov) 0.2097950E-02 Ex_ueg -0.1207969E-02 Ec_ueg -0.2841358E-03 Delta_ex -0.1777344E-02 Delta_ec 0.7509250E-03 Delta_et -0.4863362E-02 Pxc 0.4251379E+01 Qxc -0.2366873E+01 3,+1 54 3 +1 -1.828784 2.436184 -0.027433 Rho 0.7354233E-02 |GRAD(Rho)| 0.6527207E-15 GRAD(Rho)x 0.4359687E-15 GRAD(Rho)y 0.4844816E-15 GRAD(Rho)z 0.3540084E-16 Laplacian 0.3061422E-01 (-1/4)Del**2(Rho)) -0.7653556E-02 Diamond 0.9440717E-03 Metallicity 0.6260162E+00 Ellipticity -0.1914259E+01 Gb(Abramov) 0.5900912E-02 Vb(Abramov) -0.4148269E-02 Hb(Abramov) 0.1752644E-02 Ex_ueg -0.1056254E-02 Ec_ueg -0.2495907E-03 Delta_ex -0.1501181E-02 Delta_ec 0.7102804E-03 Delta_et -0.4425419E-02 Pxc 0.4231944E+01 Qxc -0.2113504E+01 3,+1 55 3 +1 -1.142629 1.371203 0.680540 Rho 0.1223024E-01 |GRAD(Rho)| 0.2328063E-16 GRAD(Rho)x 0.1846443E-16 GRAD(Rho)y 0.1402216E-16 GRAD(Rho)z -0.2105120E-17 Laplacian 0.4973292E-01 (-1/4)Del**2(Rho)) -0.1243323E-01 Diamond 0.1796686E-02 Metallicity 0.8995541E+00 Ellipticity -0.1341374E+01 Gb(Abramov) 0.1015288E-01 Vb(Abramov) -0.7872532E-02 Hb(Abramov) 0.2280350E-02 Ex_ueg -0.2081125E-02 Ec_ueg -0.4702080E-03 Delta_ex -0.2386803E-02 Delta_ec 0.5204037E-03 Delta_et -0.4015498E-02 Pxc 0.4425968E+01 Qxc -0.4586445E+01 3,+1 56 3 -1 -1.332284 2.672876 -1.624427 Rho 0.1410801E+00 |GRAD(Rho)| 0.5170357E-16 GRAD(Rho)x -0.4662069E-16 GRAD(Rho)y -0.1043545E-17 GRAD(Rho)z 0.2233118E-16 Laplacian 0.5389071E+00 (-1/4)Del**2(Rho)) -0.1347268E+00 Diamond 0.1030477E+01 Metallicity 0.4888876E+01 Ellipticity 0.9963710E-01 Gb(Abramov) 0.1995949E+00 Vb(Abramov) -0.2644631E+00 Hb(Abramov) -0.6486816E-01 Ex_ueg -0.5424248E-01 Ec_ueg -0.7874982E-02 Delta_ex -0.5718345E-01 Delta_ec 0.1418842E-01 Delta_et -0.1878598E+00 Pxc 0.6887950E+01 Qxc -0.4030289E+01 3,-1 57 3 +3 -1.539082 1.885262 -0.040373 Rho 0.6431073E-02 |GRAD(Rho)| 0.4131742E-17 GRAD(Rho)x -0.4067308E-17 GRAD(Rho)y -0.6106329E-18 GRAD(Rho)z 0.3942434E-18 Laplacian 0.2700801E-01 (-1/4)Del**2(Rho)) -0.6752002E-02 Diamond 0.3336686E-03 Metallicity 0.5674483E+00 Ellipticity -0.3860123E+00 Gb(Abramov) 0.5139904E-02 Vb(Abramov) -0.3527805E-02 Hb(Abramov) 0.1612099E-02 Ex_ueg -0.8832757E-03 Ec_ueg -0.2090082E-03 Delta_ex -0.1045815E-02 Delta_ec 0.1985772E-03 Delta_et -0.1416898E-02 Pxc 0.4226034E+01 Qxc -0.5266544E+01 3,+3 58 3 -1 -1.445283 2.595372 1.603239 Rho 0.2156982E+00 |GRAD(Rho)| 0.5463787E-13 GRAD(Rho)x -0.3979613E-13 GRAD(Rho)y 0.1830887E-13 GRAD(Rho)z -0.3265502E-13 Laplacian 0.8348941E+00 (-1/4)Del**2(Rho)) -0.2087235E+00 Diamond 0.2576165E+01 Metallicity 0.6403137E+01 Ellipticity 0.3123626E-01 Gb(Abramov) 0.3618966E+00 Vb(Abramov) -0.5150696E+00 Hb(Abramov) -0.1531730E+00 Ex_ueg -0.9553897E-01 Ec_ueg -0.1277540E-01 Delta_ex -0.9798813E-01 Delta_ec 0.1879532E-01 Delta_et -0.2581463E+00 Pxc 0.7478353E+01 Qxc -0.5213433E+01 3,-1 59 3 +3 -0.978899 0.720576 -1.620288 Rho 0.4784499E-02 |GRAD(Rho)| 0.3255129E-13 GRAD(Rho)x -0.2332284E-13 GRAD(Rho)y 0.2269213E-13 GRAD(Rho)z -0.8357888E-15 Laplacian 0.1844713E-01 (-1/4)Del**2(Rho)) -0.4611783E-02 Diamond 0.1317059E-03 Metallicity 0.5074717E+00 Ellipticity -0.5408817E+00 Gb(Abramov) 0.3464580E-02 Vb(Abramov) -0.2317377E-02 Hb(Abramov) 0.1147203E-02 Ex_ueg -0.5954341E-03 Ec_ueg -0.1376507E-03 Delta_ex -0.6398649E-03 Delta_ec 0.9959006E-04 Delta_et -0.7292319E-03 Pxc 0.4325688E+01 Qxc -0.6424987E+01 3,+3 60 3 +1 -1.242116 -0.095447 1.638253 Rho 0.6293684E-02 |GRAD(Rho)| 0.6747263E-14 GRAD(Rho)x 0.4648118E-14 GRAD(Rho)y -0.4258427E-15 GRAD(Rho)z -0.4872290E-14 Laplacian 0.2475058E-01 (-1/4)Del**2(Rho)) -0.6187645E-02 Diamond 0.5535531E-03 Metallicity 0.5973139E+00 Ellipticity -0.1612609E+01 Gb(Abramov) 0.4741091E-02 Vb(Abramov) -0.3294537E-02 Hb(Abramov) 0.1446554E-02 Ex_ueg -0.8582061E-03 Ec_ueg -0.2030032E-03 Delta_ex -0.1128199E-02 Delta_ec 0.4950839E-03 Delta_et -0.2991833E-02 Pxc 0.4227550E+01 Qxc -0.2278804E+01 3,+1 61 3 +1 -1.264566 -0.059936 -1.554455 Rho 0.6342299E-02 |GRAD(Rho)| 0.4471772E-17 GRAD(Rho)x 0.1641634E-17 GRAD(Rho)y 0.1330901E-18 GRAD(Rho)z 0.4157411E-17 Laplacian 0.2531177E-01 (-1/4)Del**2(Rho)) -0.6327943E-02 Diamond 0.5746611E-03 Metallicity 0.5916095E+00 Ellipticity -0.1598083E+01 Gb(Abramov) 0.4842574E-02 Vb(Abramov) -0.3357205E-02 Hb(Abramov) 0.1485369E-02 Ex_ueg -0.8670564E-03 Ec_ueg -0.2051270E-03 Delta_ex -0.1157589E-02 Delta_ec 0.5094930E-03 Delta_et -0.3083617E-02 Pxc 0.4226925E+01 Qxc -0.2272040E+01 3,+1 62 3 +3 1.785830 0.341876 0.027408 Rho 0.4681585E-02 |GRAD(Rho)| 0.4874296E-17 GRAD(Rho)x 0.1516456E-18 GRAD(Rho)y -0.5418614E-18 GRAD(Rho)z 0.4841710E-17 Laplacian 0.1822003E-01 (-1/4)Del**2(Rho)) -0.4555008E-02 Diamond 0.1230713E-03 Metallicity 0.4955097E+00 Ellipticity -0.2834167E+00 Gb(Abramov) 0.3412847E-02 Vb(Abramov) -0.2270686E-02 Hb(Abramov) 0.1142161E-02 Ex_ueg -0.5784186E-03 Ec_ueg -0.1332359E-03 Delta_ex -0.6250075E-03 Delta_ec 0.9255924E-04 Delta_et -0.6886780E-03 Pxc 0.4341311E+01 Qxc -0.6752513E+01 3,+3 63 3 -1 -1.075792 -0.169348 -3.284522 Rho 0.2268997E+00 |GRAD(Rho)| 0.2238687E-13 GRAD(Rho)x -0.7474381E-14 GRAD(Rho)y -0.2902978E-14 GRAD(Rho)z 0.2090163E-13 Laplacian 0.8851378E+00 (-1/4)Del**2(Rho)) -0.2212844E+00 Diamond 0.2889459E+01 Metallicity 0.6571413E+01 Ellipticity 0.1682109E-01 Gb(Abramov) 0.3898816E+00 Vb(Abramov) -0.5584787E+00 Hb(Abramov) -0.1685971E+00 Ex_ueg -0.1022108E+00 Ec_ueg -0.1353823E-01 Delta_ex -0.1051815E+00 Delta_ec 0.1950286E-01 Delta_et -0.2679820E+00 Pxc 0.7549793E+01 Qxc -0.5393133E+01 3,-1 64 3 +1 1.446136 0.677901 0.876129 Rho 0.7634189E-02 |GRAD(Rho)| 0.8618289E-13 GRAD(Rho)x -0.7199380E-13 GRAD(Rho)y -0.4734718E-13 GRAD(Rho)z -0.1621330E-14 Laplacian 0.2983778E-01 (-1/4)Del**2(Rho)) -0.7459445E-02 Diamond 0.6842735E-03 Metallicity 0.6835730E+00 Ellipticity -0.1405983E+01 Gb(Abramov) 0.5822809E-02 Vb(Abramov) -0.4186173E-02 Hb(Abramov) 0.1636636E-02 Ex_ueg -0.1110203E-02 Ec_ueg -0.2619765E-03 Delta_ex -0.1325655E-02 Delta_ec 0.4249064E-03 Delta_et -0.2812039E-02 Pxc 0.4237795E+01 Qxc -0.3119875E+01 3,+1 65 3 -1 -0.789761 0.010403 0.028554 Rho 0.1354284E+00 |GRAD(Rho)| 0.5501696E-15 GRAD(Rho)x 0.5500589E-15 GRAD(Rho)y -0.7844003E-17 GRAD(Rho)z -0.7758053E-17 Laplacian 0.6678652E+00 (-1/4)Del**2(Rho)) -0.1669663E+00 Diamond 0.1443935E+01 Metallicity 0.3685025E+01 Ellipticity 0.7323362E-01 Gb(Abramov) 0.2138567E+00 Vb(Abramov) -0.2607471E+00 Hb(Abramov) -0.4689040E-01 Ex_ueg -0.5136468E-01 Ec_ueg -0.7517350E-02 Delta_ex -0.7277313E-01 Delta_ec 0.2240586E-01 Delta_et -0.3037758E+00 Pxc 0.6832817E+01 Qxc -0.3247951E+01 3,-1 66 3 +1 1.408786 0.706517 -0.842664 Rho 0.7986864E-02 |GRAD(Rho)| 0.3191282E-14 GRAD(Rho)x 0.2259571E-14 GRAD(Rho)y -0.1672850E-14 GRAD(Rho)z -0.1510032E-14 Laplacian 0.3121117E-01 (-1/4)Del**2(Rho)) -0.7802793E-02 Diamond 0.7443790E-03 Metallicity 0.7045800E+00 Ellipticity -0.1400230E+01 Gb(Abramov) 0.6118144E-02 Vb(Abramov) -0.4433495E-02 Hb(Abramov) 0.1684649E-02 Ex_ueg -0.1179108E-02 Ec_ueg -0.2776308E-03 Delta_ex -0.1394107E-02 Delta_ec 0.4295851E-03 Delta_et -0.2888723E-02 Pxc 0.4247035E+01 Qxc -0.3245241E+01 3,+1 67 3 -1 -1.781551 0.104636 1.682680 Rho 0.7149275E-02 |GRAD(Rho)| 0.1516324E-16 GRAD(Rho)x 0.1353430E-17 GRAD(Rho)y 0.5548264E-18 GRAD(Rho)z 0.1509252E-16 Laplacian 0.2780443E-01 (-1/4)Del**2(Rho)) -0.6951106E-02 Diamond 0.1235724E-02 Metallicity 0.6575608E+00 Ellipticity 0.8693599E+00 Gb(Abramov) 0.5395867E-02 Vb(Abramov) -0.3840627E-02 Hb(Abramov) 0.1555240E-02 Ex_ueg -0.1017188E-02 Ec_ueg -0.2405460E-03 Delta_ex -0.1591427E-02 Delta_ec 0.1067512E-02 Delta_et -0.6378942E-02 Pxc 0.4228662E+01 Qxc -0.1490782E+01 3,-1 68 3 -1 -0.991406 -0.154687 3.370471 Rho 0.2268171E+00 |GRAD(Rho)| 0.1200321E-13 GRAD(Rho)x 0.6507924E-14 GRAD(Rho)y 0.9899362E-14 GRAD(Rho)z -0.1930449E-14 Laplacian 0.8810664E+00 (-1/4)Del**2(Rho)) -0.2202666E+00 Diamond 0.2878043E+01 Metallicity 0.6597776E+01 Ellipticity 0.1437388E-01 Gb(Abramov) 0.3890560E+00 Vb(Abramov) -0.5578455E+00 Hb(Abramov) -0.1687894E+00 Ex_ueg -0.1021612E+00 Ec_ueg -0.1353258E-01 Delta_ex -0.1047058E+00 Delta_ec 0.1944732E-01 Delta_et -0.2673493E+00 Pxc 0.7549280E+01 Qxc -0.5384071E+01 3,-1 69 3 +1 -1.140709 1.397441 -0.688232 Rho 0.1069490E-01 |GRAD(Rho)| 0.1688501E-16 GRAD(Rho)x -0.1065639E-16 GRAD(Rho)y -0.1305663E-16 GRAD(Rho)z -0.1034098E-17 Laplacian 0.4305931E-01 (-1/4)Del**2(Rho)) -0.1076483E-01 Diamond 0.1507711E-02 Metallicity 0.8308211E+00 Ellipticity -0.1470297E+01 Gb(Abramov) 0.8667160E-02 Vb(Abramov) -0.6569492E-02 Hb(Abramov) 0.2097668E-02 Ex_ueg -0.1740287E-02 Ec_ueg -0.3996614E-03 Delta_ex -0.2065024E-02 Delta_ec 0.5794436E-03 Delta_et -0.4206887E-02 Pxc 0.4354404E+01 Qxc -0.3563805E+01 3,+1 70 3 +3 -1.015595 0.674943 1.695650 Rho 0.4676817E-02 |GRAD(Rho)| 0.4390740E-17 GRAD(Rho)x 0.3498809E-19 GRAD(Rho)y 0.1348687E-17 GRAD(Rho)z 0.4178327E-17 Laplacian 0.1828595E-01 (-1/4)Del**2(Rho)) -0.4571487E-02 Diamond 0.1302577E-03 Metallicity 0.4928858E+00 Ellipticity -0.3905753E+00 Gb(Abramov) 0.3423195E-02 Vb(Abramov) -0.2274903E-02 Hb(Abramov) 0.1148292E-02 Ex_ueg -0.5776332E-03 Ec_ueg -0.1330315E-03 Delta_ex -0.6341112E-03 Delta_ec 0.1054229E-03 Delta_et -0.7526257E-03 Pxc 0.4342078E+01 Qxc -0.6014930E+01 3,+3 71 3 +1 -1.874027 0.494108 1.787093 Rho 0.6820188E-02 |GRAD(Rho)| 0.2968124E-17 GRAD(Rho)x 0.4591018E-19 GRAD(Rho)y -0.8013329E-18 GRAD(Rho)z 0.2857537E-17 Laplacian 0.2599049E-01 (-1/4)Del**2(Rho)) -0.6497623E-02 Diamond 0.7467361E-03 Metallicity 0.6503182E+00 Ellipticity -0.2183481E+01 Gb(Abramov) 0.5036002E-02 Vb(Abramov) -0.3574382E-02 Hb(Abramov) 0.1461621E-02 Ex_ueg -0.9552422E-03 Ec_ueg -0.2260647E-03 Delta_ex -0.1267309E-02 Delta_ec 0.6280880E-03 Delta_et -0.3816550E-02 Pxc 0.4225526E+01 Qxc -0.2017725E+01 3,+1 72 3 -1 -1.792425 0.119508 -1.566864 Rho 0.7122654E-02 |GRAD(Rho)| 0.2580939E-14 GRAD(Rho)x -0.4380494E-15 GRAD(Rho)y 0.2406864E-14 GRAD(Rho)z 0.8224154E-15 Laplacian 0.2675237E-01 (-1/4)Del**2(Rho)) -0.6688092E-02 Diamond 0.1027554E-02 Metallicity 0.6791838E+00 Ellipticity 0.3062479E+01 Gb(Abramov) 0.5215802E-02 Vb(Abramov) -0.3743512E-02 Hb(Abramov) 0.1472290E-02 Ex_ueg -0.1012141E-02 Ec_ueg -0.2393726E-03 Delta_ex -0.1440069E-02 Delta_ec 0.8663245E-03 Delta_et -0.5221195E-02 Pxc 0.4228306E+01 Qxc -0.1662274E+01 3,-1 73 3 -1 -0.168961 2.383281 -2.329895 Rho 0.1390821E+00 |GRAD(Rho)| 0.3281936E-15 GRAD(Rho)x -0.5577543E-16 GRAD(Rho)y 0.2175858E-15 GRAD(Rho)z 0.2392834E-15 Laplacian 0.5790171E+00 (-1/4)Del**2(Rho)) -0.1447543E+00 Diamond 0.1070780E+01 Metallicity 0.4443315E+01 Ellipticity 0.1082960E-01 Gb(Abramov) 0.2037010E+00 Vb(Abramov) -0.2626477E+00 Hb(Abramov) -0.5894673E-01 Ex_ueg -0.5322063E-01 Ec_ueg -0.7748317E-02 Delta_ex -0.6103370E-01 Delta_ec 0.1495111E-01 Delta_et -0.1968211E+00 Pxc 0.6868670E+01 Qxc -0.4082218E+01 3,-1 74 3 +1 0.126676 0.958677 -1.509628 Rho 0.9093662E-02 |GRAD(Rho)| 0.3338418E-14 GRAD(Rho)x 0.6776123E-15 GRAD(Rho)y -0.2349466E-14 GRAD(Rho)z 0.2272858E-14 Laplacian 0.3622419E-01 (-1/4)Del**2(Rho)) -0.9056048E-02 Diamond 0.1008065E-02 Metallicity 0.7536663E+00 Ellipticity -0.1405887E+01 Gb(Abramov) 0.7174905E-02 Vb(Abramov) -0.5293762E-02 Hb(Abramov) 0.1881143E-02 Ex_ueg -0.1401856E-02 Ec_ueg -0.3271216E-03 Delta_ex -0.1662580E-02 Delta_ec 0.4813617E-03 Delta_et -0.3360194E-02 Pxc 0.4285428E+01 Qxc -0.3453910E+01 3,+1 75 3 -1 -0.078684 2.359973 -0.817197 Rho 0.4846993E-01 |GRAD(Rho)| 0.1732652E-14 GRAD(Rho)x 0.1200590E-14 GRAD(Rho)y 0.1239666E-14 GRAD(Rho)z -0.1545810E-15 Laplacian 0.1835874E+00 (-1/4)Del**2(Rho)) -0.4589686E-01 Diamond 0.8634749E-01 Metallicity 0.2418563E+01 Ellipticity 0.8109634E-02 Gb(Abramov) 0.4909865E-01 Vb(Abramov) -0.5230044E-01 Hb(Abramov) -0.3201790E-02 Ex_ueg -0.1305213E-01 Ec_ueg -0.2330473E-02 Delta_ex -0.1486505E-01 Delta_ec 0.5241427E-02 Delta_et -0.5476259E-01 Pxc 0.5600637E+01 Qxc -0.2836068E+01 3,-1 76 3 -1 -0.162481 2.308407 0.845590 Rho 0.5343771E-01 |GRAD(Rho)| 0.1308408E-15 GRAD(Rho)x -0.2823711E-16 GRAD(Rho)y 0.8266999E-16 GRAD(Rho)z 0.9740455E-16 Laplacian 0.2027601E+00 (-1/4)Del**2(Rho)) -0.5069001E-01 Diamond 0.1099752E+00 Metallicity 0.2576581E+01 Ellipticity 0.1066525E-01 Gb(Abramov) 0.5556116E-01 Vb(Abramov) -0.6043231E-01 Hb(Abramov) -0.4871148E-02 Ex_ueg -0.1486559E-01 Ec_ueg -0.2605760E-02 Delta_ex -0.1687222E-01 Delta_ec 0.5859993E-02 Delta_et -0.6280750E-01 Pxc 0.5704895E+01 Qxc -0.2879221E+01 3,-1 77 3 -1 -0.228719 2.344076 2.341805 Rho 0.1426672E+00 |GRAD(Rho)| 0.2315860E-14 GRAD(Rho)x -0.9602779E-15 GRAD(Rho)y 0.1572581E-14 GRAD(Rho)z -0.1402876E-14 Laplacian 0.5867556E+00 (-1/4)Del**2(Rho)) -0.1466889E+00 Diamond 0.1124578E+01 Metallicity 0.4574703E+01 Ellipticity 0.1041394E-01 Gb(Abramov) 0.2096356E+00 Vb(Abramov) -0.2725823E+00 Hb(Abramov) -0.6294672E-01 Ex_ueg -0.5505760E-01 Ec_ueg -0.7975775E-02 Delta_ex -0.6229615E-01 Delta_ec 0.1516738E-01 Delta_et -0.2006655E+00 Pxc 0.6903104E+01 Qxc -0.4107244E+01 3,-1 78 3 +1 -0.306434 2.797963 0.009623 Rho 0.2808928E-01 |GRAD(Rho)| 0.4278146E-16 GRAD(Rho)x 0.2288501E-16 GRAD(Rho)y -0.3067437E-16 GRAD(Rho)z 0.1912101E-16 Laplacian 0.1067359E+00 (-1/4)Del**2(Rho)) -0.2668397E-01 Diamond 0.1577712E-01 Metallicity 0.1675729E+01 Ellipticity -0.4182594E+01 Gb(Abramov) 0.2524183E-01 Vb(Abramov) -0.2379969E-01 Hb(Abramov) 0.1442139E-02 Ex_ueg -0.6306270E-02 Ec_ueg -0.1245478E-02 Delta_ex -0.6792063E-02 Delta_ec 0.1709531E-02 Delta_et -0.1553694E-01 Pxc 0.5063333E+01 Qxc -0.3973057E+01 3,+1 79 3 +1 0.677323 2.609242 0.780092 Rho 0.2791327E-01 |GRAD(Rho)| 0.3638594E-13 GRAD(Rho)x 0.3412488E-13 GRAD(Rho)y 0.6191028E-15 GRAD(Rho)z -0.1261133E-13 Laplacian 0.1064817E+00 (-1/4)Del**2(Rho)) -0.2662042E-01 Diamond 0.1499007E-01 Metallicity 0.1662224E+01 Ellipticity -0.3232372E+01 Gb(Abramov) 0.2512180E-01 Vb(Abramov) -0.2362318E-01 Hb(Abramov) 0.1498624E-02 Ex_ueg -0.6253638E-02 Ec_ueg -0.1236483E-02 Delta_ex -0.6706814E-02 Delta_ec 0.1602743E-02 Delta_et -0.1456121E-01 Pxc 0.5057603E+01 Qxc -0.4184584E+01 3,+1 80 3 +1 1.402030 1.685959 -1.962425 Rho 0.5839298E-02 |GRAD(Rho)| 0.6939531E-14 GRAD(Rho)x 0.3900703E-14 GRAD(Rho)y 0.4789604E-14 GRAD(Rho)z 0.3162484E-14 Laplacian 0.2434203E-01 (-1/4)Del**2(Rho)) -0.6085507E-02 Diamond 0.6657560E-03 Metallicity 0.5360321E+00 Ellipticity -0.2727978E+01 Gb(Abramov) 0.4600676E-02 Vb(Abramov) -0.3115845E-02 Hb(Abramov) 0.1484831E-02 Ex_ueg -0.7766034E-03 Ec_ueg -0.1832081E-03 Delta_ex -0.1222078E-02 Delta_ec 0.7211602E-03 Delta_et -0.4120992E-02 Pxc 0.4238913E+01 Qxc -0.1694600E+01 3,+1 81 3 -1 0.969154 -0.137453 -3.465595 Rho 0.8830249E-01 |GRAD(Rho)| 0.7518394E-13 GRAD(Rho)x 0.3817601E-13 GRAD(Rho)y 0.6477014E-13 GRAD(Rho)z 0.2146879E-15 Laplacian 0.3550180E+00 (-1/4)Del**2(Rho)) -0.8875450E-01 Diamond 0.3767417E+00 Metallicity 0.3398738E+01 Ellipticity 0.1093391E-01 Gb(Abramov) 0.1094452E+00 Vb(Abramov) -0.1301359E+00 Hb(Abramov) -0.2069071E-01 Ex_ueg -0.2904127E-01 Ec_ueg -0.4622086E-02 Delta_ex -0.3355310E-01 Delta_ec 0.1005436E-01 Delta_et -0.1216228E+00 Pxc 0.6283153E+01 Qxc -0.3337168E+01 3,-1 82 3 +1 1.588046 -0.652350 0.006137 Rho 0.8238660E-02 |GRAD(Rho)| 0.1874529E-16 GRAD(Rho)x 0.1335431E-16 GRAD(Rho)y 0.8885832E-17 GRAD(Rho)z 0.9700016E-17 Laplacian 0.3202138E-01 (-1/4)Del**2(Rho)) -0.8005344E-02 Diamond 0.8199619E-03 Metallicity 0.7232150E+00 Ellipticity -0.1449091E+01 Gb(Abramov) 0.6301827E-02 Vb(Abramov) -0.4598310E-02 Hb(Abramov) 0.1703517E-02 Ex_ueg -0.1228930E-02 Ec_ueg -0.2888419E-03 Delta_ex -0.1452668E-02 Delta_ec 0.4605658E-03 Delta_et -0.3105139E-02 Pxc 0.4254681E+01 Qxc -0.3154095E+01 3,+1 83 3 +1 1.180843 -0.394269 -2.408346 Rho 0.2582738E-01 |GRAD(Rho)| 0.2017135E-16 GRAD(Rho)x 0.1434465E-16 GRAD(Rho)y 0.7570354E-18 GRAD(Rho)z 0.1416127E-16 Laplacian 0.1003391E+00 (-1/4)Del**2(Rho)) -0.2508477E-01 Diamond 0.1410380E-01 Metallicity 0.1549805E+01 Ellipticity -0.4879575E+01 Gb(Abramov) 0.2320260E-01 Vb(Abramov) -0.2132042E-01 Hb(Abramov) 0.1882174E-02 Ex_ueg -0.5638439E-02 Ec_ueg -0.1130461E-02 Delta_ex -0.6334513E-02 Delta_ec 0.1773024E-02 Delta_et -0.1576096E-01 Pxc 0.4987734E+01 Qxc -0.3572716E+01 3,+1 84 3 +1 0.141776 0.925879 1.556847 Rho 0.9337034E-02 |GRAD(Rho)| 0.2663545E-17 GRAD(Rho)x 0.1113003E-17 GRAD(Rho)y 0.1461427E-17 GRAD(Rho)z -0.1928711E-17 Laplacian 0.3701957E-01 (-1/4)Del**2(Rho)) -0.9254892E-02 Diamond 0.1050406E-02 Metallicity 0.7706610E+00 Ellipticity -0.1403458E+01 Gb(Abramov) 0.7358659E-02 Vb(Abramov) -0.5462425E-02 Hb(Abramov) 0.1896233E-02 Ex_ueg -0.1452101E-02 Ec_ueg -0.3380765E-03 Delta_ex -0.1703549E-02 Delta_ec 0.4792267E-03 Delta_et -0.3378260E-02 Pxc 0.4295186E+01 Qxc -0.3554786E+01 3,+1 85 3 -1 0.235114 -0.389487 2.422097 Rho 0.5259872E-01 |GRAD(Rho)| 0.2403642E-15 GRAD(Rho)x -0.6935082E-16 GRAD(Rho)y 0.3564061E-16 GRAD(Rho)z 0.2273657E-15 Laplacian 0.1989650E+00 (-1/4)Del**2(Rho)) -0.4974125E-01 Diamond 0.1063919E+00 Metallicity 0.2557379E+01 Ellipticity 0.8058134E-02 Gb(Abramov) 0.5436204E-01 Vb(Abramov) -0.5898283E-01 Hb(Abramov) -0.4620789E-02 Ex_ueg -0.1455522E-01 Ec_ueg -0.2559017E-02 Delta_ex -0.1652105E-01 Delta_ec 0.5806614E-02 Delta_et -0.6200236E-01 Pxc 0.5687815E+01 Qxc -0.2845212E+01 3,-1 86 3 -1 1.059849 -0.107844 3.482746 Rho 0.8746742E-01 |GRAD(Rho)| 0.2507239E-16 GRAD(Rho)x 0.1847548E-16 GRAD(Rho)y -0.1081608E-17 GRAD(Rho)z 0.1691482E-16 Laplacian 0.3509770E+00 (-1/4)Del**2(Rho)) -0.8774425E-01 Diamond 0.3679069E+00 Metallicity 0.3383855E+01 Ellipticity 0.1052411E-01 Gb(Abramov) 0.1079818E+00 Vb(Abramov) -0.1282193E+00 Hb(Abramov) -0.2023755E-01 Ex_ueg -0.2867566E-01 Ec_ueg -0.4572349E-02 Delta_ex -0.3309298E-01 Delta_ec 0.9949445E-02 Delta_et -0.1201010E+00 Pxc 0.6271539E+01 Qxc -0.3326113E+01 3,-1 87 3 +3 1.108922 1.119878 -1.607088 Rho 0.4736930E-02 |GRAD(Rho)| 0.6719969E-16 GRAD(Rho)x -0.1150914E-16 GRAD(Rho)y -0.6481543E-16 GRAD(Rho)z 0.1350175E-16 Laplacian 0.1966070E-01 (-1/4)Del**2(Rho)) -0.4915175E-02 Diamond 0.1687802E-03 Metallicity 0.4682838E+00 Ellipticity -0.2956897E+00 Gb(Abramov) 0.3660400E-02 Vb(Abramov) -0.2405624E-02 Hb(Abramov) 0.1254776E-02 Ex_ueg -0.5875539E-03 Ec_ueg -0.1356095E-03 Delta_ex -0.7103567E-03 Delta_ec 0.1601507E-03 Delta_et -0.1042334E-02 Pxc 0.4332691E+01 Qxc -0.4435550E+01 3,+3 88 3 +1 1.464980 1.244026 -2.212699 Rho 0.5805966E-02 |GRAD(Rho)| 0.1638942E-15 GRAD(Rho)x -0.1487717E-17 GRAD(Rho)y 0.1545465E-15 GRAD(Rho)z 0.5453888E-16 Laplacian 0.2407205E-01 (-1/4)Del**2(Rho)) -0.6018012E-02 Diamond 0.6346853E-03 Metallicity 0.5368970E+00 Ellipticity -0.2414239E+01 Gb(Abramov) 0.4550517E-02 Vb(Abramov) -0.3083022E-02 Hb(Abramov) 0.1467495E-02 Ex_ueg -0.7706983E-03 Ec_ueg -0.1817600E-03 Delta_ex -0.1192956E-02 Delta_ec 0.6878528E-03 Delta_et -0.3934640E-02 Pxc 0.4240197E+01 Qxc -0.1734318E+01 3,+1 89 3 +3 1.178835 1.081318 1.663613 Rho 0.4538423E-02 |GRAD(Rho)| 0.7312352E-17 GRAD(Rho)x 0.4550113E-17 GRAD(Rho)y -0.4309895E-17 GRAD(Rho)z 0.3767197E-17 Laplacian 0.1881883E-01 (-1/4)Del**2(Rho)) -0.4704707E-02 Diamond 0.1603986E-03 Metallicity 0.4555424E+00 Ellipticity -0.3441782E+00 Gb(Abramov) 0.3493670E-02 Vb(Abramov) -0.2282634E-02 Hb(Abramov) 0.1211037E-02 Ex_ueg -0.5549557E-03 Ec_ueg -0.1271037E-03 Delta_ex -0.6808402E-03 Delta_ec 0.1683441E-03 Delta_et -0.1061169E-02 Pxc 0.4366167E+01 Qxc -0.4044336E+01 3,+3 90 3 +1 1.525687 1.270889 2.208628 Rho 0.5395977E-02 |GRAD(Rho)| 0.2963481E-15 GRAD(Rho)x 0.6572931E-16 GRAD(Rho)y -0.2390545E-15 GRAD(Rho)z 0.1623417E-15 Laplacian 0.2217564E-01 (-1/4)Del**2(Rho)) -0.5543910E-02 Diamond 0.5298597E-03 Metallicity 0.5158465E+00 Ellipticity -0.2284009E+01 Gb(Abramov) 0.4172574E-02 Vb(Abramov) -0.2801239E-02 Hb(Abramov) 0.1371336E-02 Ex_ueg -0.6990021E-03 Ec_ueg -0.1639929E-03 Delta_ex -0.1082836E-02 Delta_ec 0.6337666E-03 Delta_et -0.3547359E-02 Pxc 0.4262393E+01 Qxc -0.1708572E+01 3,+1 91 3 -1 1.430489 1.490714 -2.072988 Rho 0.5879293E-02 |GRAD(Rho)| 0.3196401E-14 GRAD(Rho)x 0.1226736E-14 GRAD(Rho)y -0.2210144E-14 GRAD(Rho)z -0.1956366E-14 Laplacian 0.2375245E-01 (-1/4)Del**2(Rho)) -0.5938113E-02 Diamond 0.7956825E-03 Metallicity 0.5556227E+00 Ellipticity 0.2540638E+01 Gb(Abramov) 0.4508633E-02 Vb(Abramov) -0.3079154E-02 Hb(Abramov) 0.1429479E-02 Ex_ueg -0.7837037E-03 Ec_ueg -0.1849464E-03 Delta_ex -0.1298907E-02 Delta_ec 0.8907779E-03 Delta_et -0.5021914E-02 Pxc 0.4237463E+01 Qxc -0.1458171E+01 3,-1 92 3 -1 1.325386 2.093766 0.061331 Rho 0.5010802E-01 |GRAD(Rho)| 0.9950450E-13 GRAD(Rho)x 0.8967540E-13 GRAD(Rho)y 0.4288897E-13 GRAD(Rho)z 0.4472625E-14 Laplacian 0.1924968E+00 (-1/4)Del**2(Rho)) -0.4812420E-01 Diamond 0.9592672E-01 Metallicity 0.2438008E+01 Ellipticity 0.1594751E-01 Gb(Abramov) 0.5163733E-01 Vb(Abramov) -0.5515046E-01 Hb(Abramov) -0.3513128E-02 Ex_ueg -0.1364357E-01 Ec_ueg -0.2420846E-02 Delta_ex -0.1577005E-01 Delta_ec 0.5586547E-02 Delta_et -0.5889955E-01 Pxc 0.5635869E+01 Qxc -0.2822861E+01 3,-1 93 3 -1 1.892378 3.086053 -0.675478 Rho 0.1221101E+00 |GRAD(Rho)| 0.1857822E-15 GRAD(Rho)x 0.4024423E-16 GRAD(Rho)y 0.1742584E-15 GRAD(Rho)z -0.5029343E-16 Laplacian 0.4794433E+00 (-1/4)Del**2(Rho)) -0.1198608E+00 Diamond 0.7635509E+00 Metallicity 0.4319785E+01 Ellipticity 0.2536208E-01 Gb(Abramov) 0.1662027E+00 Vb(Abramov) -0.2125446E+00 Hb(Abramov) -0.4634189E-01 Ex_ueg -0.4474255E-01 Ec_ueg -0.6682874E-02 Delta_ex -0.4904486E-01 Delta_ec 0.1289453E-01 Delta_et -0.1664227E+00 Pxc 0.6695106E+01 Qxc -0.3803541E+01 3,-1 94 3 -1 1.876202 3.114862 0.761820 Rho 0.1708386E+00 |GRAD(Rho)| 0.1438402E-13 GRAD(Rho)x 0.1250839E-13 GRAD(Rho)y 0.1115156E-14 GRAD(Rho)z -0.7014029E-14 Laplacian 0.6651032E+00 (-1/4)Del**2(Rho)) -0.1662758E+00 Diamond 0.1572674E+01 Metallicity 0.5449637E+01 Ellipticity 0.6149910E-01 Gb(Abramov) 0.2618743E+00 Vb(Abramov) -0.3574729E+00 Hb(Abramov) -0.9559853E-01 Ex_ueg -0.7001104E-01 Ec_ueg -0.9790574E-02 Delta_ex -0.7374122E-01 Delta_ec 0.1628214E-01 Delta_et -0.2202447E+00 Pxc 0.7150861E+01 Qxc -0.4528963E+01 3,-1 95 3 -1 2.647072 1.912013 -0.649489 Rho 0.1269047E+00 |GRAD(Rho)| 0.1328231E-15 GRAD(Rho)x -0.3228212E-16 GRAD(Rho)y 0.3851628E-16 GRAD(Rho)z -0.1229485E-15 Laplacian 0.5314622E+00 (-1/4)Del**2(Rho)) -0.1328656E+00 Diamond 0.8858481E+00 Metallicity 0.4155310E+01 Ellipticity 0.5925938E-02 Gb(Abramov) 0.1805933E+00 Vb(Abramov) -0.2283210E+00 Hb(Abramov) -0.4772774E-01 Ex_ueg -0.4710010E-01 Ec_ueg -0.6981916E-02 Delta_ex -0.5486122E-01 Delta_ec 0.1415030E-01 Delta_et -0.1838082E+00 Pxc 0.6746014E+01 Qxc -0.3877036E+01 3,-1 96 3 +3 1.297708 -1.369926 -2.697623 Rho 0.1217241E-01 |GRAD(Rho)| 0.7553853E-17 GRAD(Rho)x 0.3956129E-17 GRAD(Rho)y -0.6393589E-17 GRAD(Rho)z -0.7292120E-18 Laplacian 0.5520138E-01 (-1/4)Del**2(Rho)) -0.1380034E-01 Diamond 0.1389047E-02 Metallicity 0.8040641E+00 Ellipticity -0.8541953E+00 Gb(Abramov) 0.1104962E-01 Vb(Abramov) -0.8298902E-02 Hb(Abramov) 0.2750721E-02 Ex_ueg -0.2068015E-02 Ec_ueg -0.4675337E-03 Delta_ex -0.2477921E-02 Delta_ec 0.2778292E-03 Delta_et -0.2425067E-02 Pxc 0.4423242E+01 Qxc -0.8918864E+01 3,+3 97 3 +1 1.549455 -1.406868 -1.706410 Rho 0.2453668E-01 |GRAD(Rho)| 0.5288799E-14 GRAD(Rho)x 0.5017894E-14 GRAD(Rho)y 0.9224060E-15 GRAD(Rho)z -0.1393308E-14 Laplacian 0.9066075E-01 (-1/4)Del**2(Rho)) -0.2266519E-01 Diamond 0.1084848E-01 Metallicity 0.1574781E+01 Ellipticity -0.3266446E+01 Gb(Abramov) 0.2105891E-01 Vb(Abramov) -0.1945263E-01 Hb(Abramov) 0.1606277E-02 Ex_ueg -0.5265902E-02 Ec_ueg -0.1065415E-02 Delta_ex -0.5531742E-02 Delta_ec 0.1397791E-02 Delta_et -0.1231661E-01 Pxc 0.4942583E+01 Qxc -0.3957490E+01 3,+1 98 3 +1 2.040445 -2.076509 -0.228967 Rho 0.5956804E-02 |GRAD(Rho)| 0.1026603E-14 GRAD(Rho)x 0.5562698E-16 GRAD(Rho)y -0.1086376E-15 GRAD(Rho)z -0.1019322E-14 Laplacian 0.2494592E-01 (-1/4)Del**2(Rho)) -0.6236480E-02 Diamond 0.7166537E-03 Metallicity 0.5407159E+00 Ellipticity -0.3005983E+01 Gb(Abramov) 0.4719680E-02 Vb(Abramov) -0.3202881E-02 Hb(Abramov) 0.1516799E-02 Ex_ueg -0.7975100E-03 Ec_ueg -0.1883175E-03 Delta_ex -0.1269083E-02 Delta_ec 0.7598330E-03 Delta_et -0.4359057E-02 Pxc 0.4234922E+01 Qxc -0.1670213E+01 3,+1 99 3 +3 1.524041 -1.594767 0.003326 Rho 0.4679830E-02 |GRAD(Rho)| 0.4632224E-17 GRAD(Rho)x -0.4526226E-17 GRAD(Rho)y -0.9843714E-18 GRAD(Rho)z -0.4229871E-19 Laplacian 0.1946077E-01 (-1/4)Del**2(Rho)) -0.4865193E-02 Diamond 0.1606635E-03 Metallicity 0.4636281E+00 Ellipticity -0.3271933E+00 Gb(Abramov) 0.3619402E-02 Vb(Abramov) -0.2373611E-02 Hb(Abramov) 0.1245791E-02 Ex_ueg -0.5781295E-03 Ec_ueg -0.1331607E-03 Delta_ex -0.6971956E-03 Delta_ec 0.1518800E-03 Delta_et -0.9962047E-03 Pxc 0.4341593E+01 Qxc -0.4590436E+01 3,+3 100 3 -1 2.038785 -2.076423 -0.022734 Rho 0.5988204E-02 |GRAD(Rho)| 0.1701047E-16 GRAD(Rho)x 0.1102859E-16 GRAD(Rho)y 0.1233456E-16 GRAD(Rho)z 0.3947782E-17 Laplacian 0.2433765E-01 (-1/4)Del**2(Rho)) -0.6084412E-02 Diamond 0.8359608E-03 Metallicity 0.5591078E+00 Ellipticity 0.2804654E+01 Gb(Abramov) 0.4623248E-02 Vb(Abramov) -0.3162085E-02 Hb(Abramov) 0.1461164E-02 Ex_ueg -0.8031202E-03 Ec_ueg -0.1896840E-03 Delta_ex -0.1335680E-02 Delta_ec 0.9131282E-03 Delta_et -0.5176627E-02 Pxc 0.4233989E+01 Qxc -0.1462752E+01 3,-1 101 3 +1 2.045954 -2.086325 0.261401 Rho 0.5914571E-02 |GRAD(Rho)| 0.1089794E-14 GRAD(Rho)x 0.1854520E-15 GRAD(Rho)y -0.2529081E-16 GRAD(Rho)z 0.1073601E-14 Laplacian 0.2467876E-01 (-1/4)Del**2(Rho)) -0.6169689E-02 Diamond 0.6677318E-03 Metallicity 0.5401263E+00 Ellipticity -0.2412288E+01 Gb(Abramov) 0.4668528E-02 Vb(Abramov) -0.3167367E-02 Hb(Abramov) 0.1501161E-02 Ex_ueg -0.7899800E-03 Ec_ueg -0.1864804E-03 Delta_ex -0.1228106E-02 Delta_ec 0.7059915E-03 Delta_et -0.4060271E-02 Pxc 0.4236263E+01 Qxc -0.1739548E+01 3,+1 102 3 +3 1.347004 -1.386249 2.719237 Rho 0.1205188E-01 |GRAD(Rho)| 0.7657716E-16 GRAD(Rho)x -0.4587656E-16 GRAD(Rho)y 0.3342680E-16 GRAD(Rho)z -0.5140089E-16 Laplacian 0.5400299E-01 (-1/4)Del**2(Rho)) -0.1350075E-01 Diamond 0.1350679E-02 Metallicity 0.8083887E+00 Ellipticity -0.8396772E+00 Gb(Abramov) 0.1081947E-01 Vb(Abramov) -0.8138200E-02 Hb(Abramov) 0.2681274E-02 Ex_ueg -0.2040759E-02 Ec_ueg -0.4619647E-03 Delta_ex -0.2420162E-02 Delta_ec 0.2771976E-03 Delta_et -0.2405613E-02 Pxc 0.4417564E+01 Qxc -0.8730818E+01 3,+3 103 3 +1 1.415068 -1.444015 2.835811 Rho 0.1208946E-01 |GRAD(Rho)| 0.2831065E-16 GRAD(Rho)x -0.2245375E-16 GRAD(Rho)y -0.1672085E-16 GRAD(Rho)z 0.4211316E-17 Laplacian 0.5476818E-01 (-1/4)Del**2(Rho)) -0.1369204E-01 Diamond 0.1719573E-02 Metallicity 0.8012404E+00 Ellipticity -0.1114410E+01 Gb(Abramov) 0.1095647E-01 Vb(Abramov) -0.8220888E-02 Hb(Abramov) 0.2735578E-02 Ex_ueg -0.2049246E-02 Ec_ueg -0.4637002E-03 Delta_ex -0.2555039E-02 Delta_ec 0.4567558E-03 Delta_et -0.3625652E-02 Pxc 0.4419334E+01 Qxc -0.5593883E+01 3,+1 104 3 +1 1.419608 -1.614622 1.726429 Rho 0.2439623E-01 |GRAD(Rho)| 0.2092744E-16 GRAD(Rho)x 0.1164596E-16 GRAD(Rho)y 0.1729278E-16 GRAD(Rho)z -0.1813694E-17 Laplacian 0.9088689E-01 (-1/4)Del**2(Rho)) -0.2272172E-01 Diamond 0.1116406E-01 Metallicity 0.1555905E+01 Ellipticity -0.3647268E+01 Gb(Abramov) 0.2103996E-01 Vb(Abramov) -0.1935819E-01 Hb(Abramov) 0.1681765E-02 Ex_ueg -0.5225752E-02 Ec_ueg -0.1058364E-02 Delta_ex -0.5578932E-02 Delta_ec 0.1476257E-02 Delta_et -0.1296980E-01 Pxc 0.4937576E+01 Qxc -0.3779105E+01 3,+1 105 3 -1 2.931110 0.348765 1.580750 Rho 0.1107472E+00 |GRAD(Rho)| 0.2569775E-14 GRAD(Rho)x 0.6089549E-15 GRAD(Rho)y 0.2360945E-14 GRAD(Rho)z -0.8116981E-15 Laplacian 0.4655647E+00 (-1/4)Del**2(Rho)) -0.1163912E+00 Diamond 0.6611219E+00 Metallicity 0.3780256E+01 Ellipticity 0.1134061E-01 Gb(Abramov) 0.1509255E+00 Vb(Abramov) -0.1854599E+00 Hb(Abramov) -0.3453435E-01 Ex_ueg -0.3927916E-01 Ec_ueg -0.5980557E-02 Delta_ex -0.4656321E-01 Delta_ec 0.1285615E-01 Delta_et -0.1631036E+00 Pxc 0.6567810E+01 Qxc -0.3621864E+01 3,-1 106 3 +1 -1.373878 -1.707418 0.025626 Rho 0.4025695E-02 |GRAD(Rho)| 0.4573440E-13 GRAD(Rho)x 0.1205628E-13 GRAD(Rho)y 0.1086708E-13 GRAD(Rho)z -0.4275732E-13 Laplacian 0.1555370E-01 (-1/4)Del**2(Rho)) -0.3888424E-02 Diamond 0.2200952E-03 Metallicity 0.4513509E+00 Ellipticity -0.1581379E+01 Gb(Abramov) 0.2884790E-02 Vb(Abramov) -0.1881156E-02 Hb(Abramov) 0.1003634E-02 Ex_ueg -0.4729765E-03 Ec_ueg -0.1052285E-03 Delta_ex -0.6789400E-03 Delta_ec 0.3769038E-03 Delta_et -0.1964099E-02 Pxc 0.4494757E+01 Qxc -0.1801361E+01 3,+1 107 3 -1 2.883997 0.453879 -1.579252 Rho 0.1530196E+00 |GRAD(Rho)| 0.1049099E-12 GRAD(Rho)x 0.3985188E-13 GRAD(Rho)y 0.4060142E-13 GRAD(Rho)z 0.8814440E-13 Laplacian 0.6364998E+00 (-1/4)Del**2(Rho)) -0.1591249E+00 Diamond 0.1322704E+01 Metallicity 0.4739434E+01 Ellipticity 0.1977258E-01 Gb(Abramov) 0.2317770E+00 Vb(Abramov) -0.3044290E+00 Hb(Abramov) -0.7265205E-01 Ex_ueg -0.6044787E-01 Ec_ueg -0.8637089E-02 Delta_ex -0.6870562E-01 Delta_ec 0.1609697E-01 Delta_et -0.2149354E+00 Pxc 0.6998639E+01 Qxc -0.4268232E+01 3,-1 108 3 +1 2.947071 0.548800 -0.010423 Rho 0.1248216E-01 |GRAD(Rho)| 0.1270315E-13 GRAD(Rho)x 0.1113947E-14 GRAD(Rho)y -0.5225034E-14 GRAD(Rho)z 0.1152511E-13 Laplacian 0.6206058E-01 (-1/4)Del**2(Rho)) -0.1551514E-01 Diamond 0.2573278E-02 Metallicity 0.7457845E+00 Ellipticity -0.1256611E+01 Gb(Abramov) 0.1227192E-01 Vb(Abramov) -0.9028699E-02 Hb(Abramov) 0.3243222E-02 Ex_ueg -0.2138477E-02 Ec_ueg -0.4818725E-03 Delta_ex -0.3068320E-02 Delta_ec 0.7802932E-03 Delta_et -0.5926425E-02 Pxc 0.4437847E+01 Qxc -0.3932266E+01 3,+1 109 3 -1 1.720736 -0.675152 1.611900 Rho 0.3879835E-01 |GRAD(Rho)| 0.2527778E-12 GRAD(Rho)x -0.1733856E-12 GRAD(Rho)y 0.5538282E-13 GRAD(Rho)z 0.1754046E-12 Laplacian 0.1443431E+00 (-1/4)Del**2(Rho)) -0.3608578E-01 Diamond 0.4956536E-01 Metallicity 0.2122784E+01 Ellipticity 0.3084650E-01 Gb(Abramov) 0.3682425E-01 Vb(Abramov) -0.3756271E-01 Hb(Abramov) -0.7384608E-03 Ex_ueg -0.9700694E-02 Ec_ueg -0.1805755E-02 Delta_ex -0.1101591E-01 Delta_ec 0.4064122E-02 Delta_et -0.4003583E-01 Pxc 0.5372098E+01 Qxc -0.2710526E+01 3,-1 110 3 -1 1.693342 -0.588935 -1.595187 Rho 0.3764644E-01 |GRAD(Rho)| 0.5201840E-12 GRAD(Rho)x 0.4847696E-12 GRAD(Rho)y 0.1135537E-12 GRAD(Rho)z 0.1506497E-12 Laplacian 0.1387524E+00 (-1/4)Del**2(Rho)) -0.3468811E-01 Diamond 0.4540864E-01 Metallicity 0.2100128E+01 Ellipticity 0.4717848E-01 Gb(Abramov) 0.3526698E-01 Vb(Abramov) -0.3584586E-01 Hb(Abramov) -0.5788748E-03 Ex_ueg -0.9318591E-02 Ec_ueg -0.1744359E-02 Delta_ex -0.1048951E-01 Delta_ec 0.3871290E-02 Delta_et -0.3782727E-01 Pxc 0.5342130E+01 Qxc -0.2709564E+01 3,-1 111 3 -1 -1.912893 0.995549 2.345068 Rho 0.9062544E-02 |GRAD(Rho)| 0.7910879E-16 GRAD(Rho)x 0.6041765E-17 GRAD(Rho)y -0.2887629E-16 GRAD(Rho)z -0.7340202E-16 Laplacian 0.3578254E-01 (-1/4)Del**2(Rho)) -0.8945635E-02 Diamond 0.2253881E-02 Metallicity 0.7586222E+00 Ellipticity 0.1460452E+00 Gb(Abramov) 0.7094816E-02 Vb(Abramov) -0.5243998E-02 Hb(Abramov) 0.1850819E-02 Ex_ueg -0.1395464E-02 Ec_ueg -0.3257228E-03 Delta_ex -0.2171452E-02 Delta_ec 0.1422810E-02 Delta_et -0.9122098E-02 Pxc 0.4284207E+01 Qxc -0.1526172E+01 3,-1 112 3 -1 -1.980433 0.906755 -0.791375 Rho 0.3016268E-01 |GRAD(Rho)| 0.5535106E-16 GRAD(Rho)x 0.5282269E-18 GRAD(Rho)y -0.4848773E-16 GRAD(Rho)z 0.2669084E-16 Laplacian 0.9341665E-01 (-1/4)Del**2(Rho)) -0.2335416E-01 Diamond 0.3415444E-01 Metallicity 0.2155950E+01 Ellipticity 0.1629187E-01 Gb(Abramov) 0.2396118E-01 Vb(Abramov) -0.2456819E-01 Hb(Abramov) -0.6070149E-03 Ex_ueg -0.6934444E-02 Ec_ueg -0.1352001E-02 Delta_ex -0.7660549E-02 Delta_ec 0.4352532E-02 Delta_et -0.3996143E-01 Pxc 0.5129021E+01 Qxc -0.1760021E+01 3,-1 113 3 -1 -1.992076 0.505604 0.549199 Rho 0.3124072E+00 |GRAD(Rho)| 0.4410560E-15 GRAD(Rho)x -0.1093488E-16 GRAD(Rho)y 0.4088670E-15 GRAD(Rho)z -0.1650410E-15 Laplacian -0.1574185E+01 (-1/4)Del**2(Rho)) 0.3935464E+00 Diamond 0.5338510E+01 Metallicity -0.6296400E+01 Ellipticity 0.4433168E-02 Gb(Abramov) 0.1506233E+00 Vb(Abramov) -0.6947930E+00 Hb(Abramov) -0.5441697E+00 Ex_ueg -0.1565596E+00 Ec_ueg -0.1958825E-01 Delta_ex 0.1553143E+00 Delta_ec 0.5487961E-01 Delta_et -0.1290068E+01 Pxc 0.7992527E+01 Qxc 0.2830091E+01 3,-1 114 3 +1 -1.815637 0.207135 -1.580065 Rho 0.7117386E-02 |GRAD(Rho)| 0.3185767E-15 GRAD(Rho)x -0.6043177E-16 GRAD(Rho)y 0.2998401E-15 GRAD(Rho)z 0.8907901E-16 Laplacian 0.2638547E-01 (-1/4)Del**2(Rho)) -0.6596368E-02 Diamond 0.8893723E-03 Metallicity 0.6877795E+00 Ellipticity -0.4795749E+01 Gb(Abramov) 0.5153719E-02 Vb(Abramov) -0.3711071E-02 Hb(Abramov) 0.1442648E-02 Ex_ueg -0.1011143E-02 Ec_ueg -0.2391405E-03 Delta_ex -0.1348735E-02 Delta_ec 0.7270144E-03 Delta_et -0.4427917E-02 Pxc 0.4228237E+01 Qxc -0.1855169E+01 3,+1 115 3 +1 1.207673 -0.392446 2.443196 Rho 0.2549175E-01 |GRAD(Rho)| 0.2944636E-16 GRAD(Rho)x 0.2566178E-16 GRAD(Rho)y -0.2285931E-17 GRAD(Rho)z 0.1425958E-16 Laplacian 0.9779968E-01 (-1/4)Del**2(Rho)) -0.2444992E-01 Diamond 0.1311685E-01 Metallicity 0.1555757E+01 Ellipticity -0.4078818E+01 Gb(Abramov) 0.2263964E-01 Vb(Abramov) -0.2082935E-01 Hb(Abramov) 0.1810284E-02 Ex_ueg -0.5540955E-02 Ec_ueg -0.1113505E-02 Delta_ex -0.6112039E-02 Delta_ec 0.1655443E-02 Delta_et -0.1468349E-01 Pxc 0.4976139E+01 Qxc -0.3692086E+01 3,+1 116 3 -1 -0.792941 3.774690 2.291617 Rho 0.2285931E+00 |GRAD(Rho)| 0.1749170E-14 GRAD(Rho)x 0.3386777E-15 GRAD(Rho)y -0.1462263E-14 GRAD(Rho)z -0.8981531E-15 Laplacian 0.8583995E+00 (-1/4)Del**2(Rho)) -0.2145999E+00 Diamond 0.2851323E+01 Metallicity 0.6860600E+01 Ellipticity 0.1197403E-01 Gb(Abramov) 0.3884472E+00 Vb(Abramov) -0.5622946E+00 Hb(Abramov) -0.1738474E+00 Ex_ueg -0.1032292E+00 Ec_ueg -0.1365415E-01 Delta_ex -0.1023380E+00 Delta_ec 0.1911571E-01 Delta_et -0.2637678E+00 Pxc 0.7560279E+01 Qxc -0.5353606E+01 3,-1 117 3 -1 -0.641381 3.854515 -2.297992 Rho 0.2364479E+00 |GRAD(Rho)| 0.2695918E-14 GRAD(Rho)x 0.9250413E-15 GRAD(Rho)y -0.2374945E-14 GRAD(Rho)z 0.8785832E-15 Laplacian 0.8832212E+00 (-1/4)Del**2(Rho)) -0.2208053E+00 Diamond 0.3053363E+01 Metallicity 0.7054010E+01 Ellipticity 0.4583972E-02 Gb(Abramov) 0.4067973E+00 Vb(Abramov) -0.5927894E+00 Hb(Abramov) -0.1859920E+00 Ex_ueg -0.1079855E+00 Ec_ueg -0.1419391E-01 Delta_ex -0.1062164E+00 Delta_ec 0.1945396E-01 Delta_et -0.2687057E+00 Pxc 0.7607878E+01 Qxc -0.5459885E+01 3,-1 118 3 +1 0.580621 -1.719077 0.006491 Rho 0.8365060E-02 |GRAD(Rho)| 0.5301260E-12 GRAD(Rho)x 0.4327960E-12 GRAD(Rho)y 0.3181379E-13 GRAD(Rho)z 0.3044817E-12 Laplacian 0.3351530E-01 (-1/4)Del**2(Rho)) -0.8378825E-02 Diamond 0.8501760E-03 Metallicity 0.7087371E+00 Ellipticity -0.1390625E+01 Gb(Abramov) 0.6575614E-02 Vb(Abramov) -0.4772403E-02 Hb(Abramov) 0.1803211E-02 Ex_ueg -0.1254134E-02 Ec_ueg -0.2944806E-03 Delta_ex -0.1514106E-02 Delta_ec 0.4603326E-03 Delta_et -0.3133247E-02 Pxc 0.4258800E+01 Qxc -0.3289155E+01 3,+1 119 3 -1 0.475033 -1.829601 1.594647 Rho 0.4912611E-01 |GRAD(Rho)| 0.1492308E-15 GRAD(Rho)x 0.4279502E-17 GRAD(Rho)y 0.1431757E-15 GRAD(Rho)z -0.4185973E-16 Laplacian 0.1863732E+00 (-1/4)Del**2(Rho)) -0.4659330E-01 Diamond 0.9051231E-01 Metallicity 0.2436410E+01 Ellipticity 0.5025315E-02 Gb(Abramov) 0.4998226E-01 Vb(Abramov) -0.5337122E-01 Hb(Abramov) -0.3388961E-02 Ex_ueg -0.1328826E-01 Ec_ueg -0.2366626E-02 Delta_ex -0.1519669E-01 Delta_ec 0.5417808E-02 Delta_et -0.5683023E-01 Pxc 0.5614856E+01 Qxc -0.2804952E+01 3,-1 120 3 -1 0.297554 -2.499519 2.748735 Rho 0.1465774E+00 |GRAD(Rho)| 0.4263191E-09 GRAD(Rho)x -0.5264872E-10 GRAD(Rho)y 0.2201627E-09 GRAD(Rho)z 0.3612540E-09 Laplacian 0.5717759E+00 (-1/4)Del**2(Rho)) -0.1429440E+00 Diamond 0.1135960E+01 Metallicity 0.4910951E+01 Ellipticity 0.5314052E-01 Gb(Abramov) 0.2122945E+00 Vb(Abramov) -0.2816449E+00 Hb(Abramov) -0.6935048E-01 Ex_ueg -0.5707873E-01 Ec_ueg -0.8224778E-02 Delta_ex -0.6114829E-01 Delta_ec 0.1475436E-01 Delta_et -0.1961367E+00 Pxc 0.6939851E+01 Qxc -0.4144423E+01 3,-1 121 3 -1 0.331555 -2.517863 -2.698998 Rho 0.1504376E+00 |GRAD(Rho)| 0.4979535E-13 GRAD(Rho)x -0.2794740E-13 GRAD(Rho)y 0.3653890E-13 GRAD(Rho)z 0.1906380E-13 Laplacian 0.5972729E+00 (-1/4)Del**2(Rho)) -0.1493182E+00 Diamond 0.1218557E+01 Metallicity 0.4909465E+01 Ellipticity 0.5978148E-01 Gb(Abramov) 0.2217243E+00 Vb(Abramov) -0.2941303E+00 Hb(Abramov) -0.7240604E-01 Ex_ueg -0.5909174E-01 Ec_ueg -0.8471531E-02 Delta_ex -0.6422654E-01 Delta_ec 0.1521305E-01 Delta_et -0.2027594E+00 Pxc 0.6975332E+01 Qxc -0.4221806E+01 3,-1 122 3 +1 0.291365 -1.387152 -2.371411 Rho 0.2864428E-01 |GRAD(Rho)| 0.4433282E-15 GRAD(Rho)x -0.7092950E-16 GRAD(Rho)y -0.2198123E-15 GRAD(Rho)z -0.3784065E-15 Laplacian 0.1144097E+00 (-1/4)Del**2(Rho)) -0.2860243E-01 Diamond 0.1855727E-01 Metallicity 0.1615152E+01 Ellipticity -0.5382519E+01 Gb(Abramov) 0.2676783E-01 Vb(Abramov) -0.2493324E-01 Hb(Abramov) 0.1834596E-02 Ex_ueg -0.6472951E-02 Ec_ueg -0.1273892E-02 Delta_ex -0.7426330E-02 Delta_ec 0.2023782E-02 Delta_et -0.1845130E-01 Pxc 0.5081240E+01 Qxc -0.3669530E+01 3,+1 123 3 -1 0.547692 -1.821142 -1.570190 Rho 0.4711259E-01 |GRAD(Rho)| 0.5141707E-17 GRAD(Rho)x -0.3456636E-17 GRAD(Rho)y 0.3722710E-17 GRAD(Rho)z -0.7938816E-18 Laplacian 0.1802654E+00 (-1/4)Del**2(Rho)) -0.4506634E-01 Diamond 0.8231397E-01 Metallicity 0.2349250E+01 Ellipticity 0.8786375E-02 Gb(Abramov) 0.4768957E-01 Vb(Abramov) -0.5031281E-01 Hb(Abramov) -0.2623233E-02 Ex_ueg -0.1256708E-01 Ec_ueg -0.2255901E-02 Delta_ex -0.1452613E-01 Delta_ec 0.5209551E-02 Delta_et -0.5404460E-01 Pxc 0.5570758E+01 Qxc -0.2788365E+01 3,-1 124 3 +3 -0.882167 -1.713522 0.014512 Rho 0.3843905E-02 |GRAD(Rho)| 0.3090962E-14 GRAD(Rho)x -0.9620503E-15 GRAD(Rho)y 0.2849043E-14 GRAD(Rho)z 0.7151669E-15 Laplacian 0.1482361E-01 (-1/4)Del**2(Rho)) -0.3705904E-02 Diamond 0.1251558E-03 Metallicity 0.4384770E+00 Ellipticity -0.6963842E+00 Gb(Abramov) 0.2741428E-02 Vb(Abramov) -0.1776952E-02 Hb(Abramov) 0.9644756E-03 Ex_ueg -0.4447152E-03 Ec_ueg -0.9750570E-04 Delta_ex -0.5461262E-03 Delta_ec 0.1897840E-03 Delta_et -0.1066533E-02 Pxc 0.4560915E+01 Qxc -0.2877620E+01 3,+3 125 3 +1 1.359113 -1.431294 -2.812505 Rho 0.1220849E-01 |GRAD(Rho)| 0.8223957E-16 GRAD(Rho)x -0.4261288E-16 GRAD(Rho)y 0.2851329E-16 GRAD(Rho)z 0.6429994E-16 Laplacian 0.5611497E-01 (-1/4)Del**2(Rho)) -0.1402874E-01 Diamond 0.1767733E-02 Metallicity 0.7948851E+00 Ellipticity -0.1104501E+01 Gb(Abramov) 0.1121103E-01 Vb(Abramov) -0.8393327E-02 Hb(Abramov) 0.2817708E-02 Ex_ueg -0.2076193E-02 Ec_ueg -0.4692022E-03 Delta_ex -0.2619900E-02 Delta_ec 0.4588323E-03 Delta_et -0.3660205E-02 Pxc 0.4424943E+01 Qxc -0.5709930E+01 3,+1 126 3 -1 0.709040 -3.903087 -2.203873 Rho 0.2339763E+00 |GRAD(Rho)| 0.7069907E-15 GRAD(Rho)x 0.6853513E-16 GRAD(Rho)y -0.6405466E-15 GRAD(Rho)z -0.2912709E-15 Laplacian 0.8670410E+00 (-1/4)Del**2(Rho)) -0.2167602E+00 Diamond 0.2967018E+01 Metallicity 0.7060898E+01 Ellipticity 0.2987840E-02 Gb(Abramov) 0.3995938E+00 Vb(Abramov) -0.5824274E+00 Hb(Abramov) -0.1828336E+00 Ex_ueg -0.1064831E+00 Ec_ueg -0.1402371E-01 Delta_ex -0.1040251E+00 Delta_ec 0.1922819E-01 Delta_et -0.2657936E+00 Pxc 0.7593082E+01 Qxc -0.5410028E+01 3,-1 127 3 -1 1.567755 -2.679782 -1.977637 Rho 0.1460870E+00 |GRAD(Rho)| 0.1592897E-13 GRAD(Rho)x -0.1476794E-13 GRAD(Rho)y -0.2078971E-14 GRAD(Rho)z -0.5596235E-14 Laplacian 0.5869902E+00 (-1/4)Del**2(Rho)) -0.1467475E+00 Diamond 0.1151209E+01 Metallicity 0.4757019E+01 Ellipticity 0.4904851E-01 Gb(Abramov) 0.2141785E+00 Vb(Abramov) -0.2816095E+00 Hb(Abramov) -0.6743097E-01 Ex_ueg -0.5682426E-01 Ec_ueg -0.8193497E-02 Delta_ex -0.6261776E-01 Delta_ec 0.1496979E-01 Delta_et -0.1984871E+00 Pxc 0.6935287E+01 Qxc -0.4182941E+01 3,-1 128 3 -1 1.481540 -2.708770 1.988693 Rho 0.9414014E-01 |GRAD(Rho)| 0.3631902E-16 GRAD(Rho)x -0.3247186E-16 GRAD(Rho)y 0.1567689E-16 GRAD(Rho)z 0.4345703E-17 Laplacian 0.3764458E+00 (-1/4)Del**2(Rho)) -0.9411146E-01 Diamond 0.4321510E+00 Metallicity 0.3566170E+01 Ellipticity 0.6542810E-02 Gb(Abramov) 0.1186772E+00 Vb(Abramov) -0.1432430E+00 Hb(Abramov) -0.2456576E-01 Ex_ueg -0.3162896E-01 Ec_ueg -0.4971471E-02 Delta_ex -0.3611744E-01 Delta_ec 0.1053296E-01 Delta_et -0.1291387E+00 Pxc 0.6362092E+01 Qxc -0.3428992E+01 3,-1 129 3 -1 2.651918 -1.509098 -1.993673 Rho 0.1313854E+00 |GRAD(Rho)| 0.4720902E-12 GRAD(Rho)x 0.1531140E-12 GRAD(Rho)y 0.4440638E-12 GRAD(Rho)z 0.4725005E-13 Laplacian 0.5173233E+00 (-1/4)Del**2(Rho)) -0.1293308E+00 Diamond 0.9008643E+00 Metallicity 0.4523034E+01 Ellipticity 0.2058513E-01 Gb(Abramov) 0.1837152E+00 Vb(Abramov) -0.2380995E+00 Hb(Abramov) -0.5438434E-01 Ex_ueg -0.4933041E-01 Ec_ueg -0.7262788E-02 Delta_ex -0.5387136E-01 Delta_ec 0.1370043E-01 Delta_et -0.1790606E+00 Pxc 0.6792214E+01 Qxc -0.3932092E+01 3,-1 130 3 -1 3.871292 -0.708860 2.195658 Rho 0.2318912E+00 |GRAD(Rho)| 0.2623226E-13 GRAD(Rho)x -0.2493904E-13 GRAD(Rho)y 0.1324587E-14 GRAD(Rho)z -0.8026294E-14 Laplacian 0.8500336E+00 (-1/4)Del**2(Rho)) -0.2125084E+00 Diamond 0.2886607E+01 Metallicity 0.7095520E+01 Ellipticity 0.4297193E-02 Gb(Abramov) 0.3929818E+00 Vb(Abramov) -0.5734553E+00 Hb(Abramov) -0.1804735E+00 Ex_ueg -0.1052198E+00 Ec_ueg -0.1388038E-01 Delta_ex -0.1017970E+00 Delta_ec 0.1898959E-01 Delta_et -0.2627782E+00 Pxc 0.7580471E+01 Qxc -0.5360672E+01 3,-1 131 3 +1 -0.463312 -3.097120 0.051692 Rho 0.1502676E-01 |GRAD(Rho)| 0.3884578E-16 GRAD(Rho)x -0.1980024E-16 GRAD(Rho)y -0.1151965E-18 GRAD(Rho)z -0.3342053E-16 Laplacian 0.7022837E-01 (-1/4)Del**2(Rho)) -0.1755709E-01 Diamond 0.3876029E-02 Metallicity 0.8978616E+00 Ellipticity -0.1429972E+01 Gb(Abramov) 0.1433203E-01 Vb(Abramov) -0.1110698E-01 Hb(Abramov) 0.3225058E-02 Ex_ueg -0.2738664E-02 Ec_ueg -0.6010375E-03 Delta_ex -0.3674148E-02 Delta_ec 0.9280547E-03 Delta_et -0.7336780E-02 Pxc 0.4556561E+01 Qxc -0.3958978E+01 3,+1 132 3 -1 -0.497497 -3.033831 1.595009 Rho 0.2115277E+00 |GRAD(Rho)| 0.2607963E-15 GRAD(Rho)x -0.2151057E-15 GRAD(Rho)y 0.1509413E-17 GRAD(Rho)z 0.1474515E-15 Laplacian 0.8163789E+00 (-1/4)Del**2(Rho)) -0.2040947E+00 Diamond 0.2466517E+01 Metallicity 0.6338697E+01 Ellipticity 0.1906766E-01 Gb(Abramov) 0.3516789E+00 Vb(Abramov) -0.4992631E+00 Hb(Abramov) -0.1475842E+00 Ex_ueg -0.9308391E-01 Ec_ueg -0.1249315E-01 Delta_ex -0.9537074E-01 Delta_ec 0.1854724E-01 Delta_et -0.2546992E+00 Pxc 0.7450795E+01 Qxc -0.5142044E+01 3,-1 133 3 -1 -0.378283 -3.033476 -1.547454 Rho 0.1425219E+00 |GRAD(Rho)| 0.5964602E-16 GRAD(Rho)x 0.2314772E-16 GRAD(Rho)y 0.3844767E-16 GRAD(Rho)z 0.3928878E-16 Laplacian 0.5372425E+00 (-1/4)Del**2(Rho)) -0.1343106E+00 Diamond 0.1041080E+01 Metallicity 0.4987838E+01 Ellipticity 0.1080273E+00 Gb(Abramov) 0.2011937E+00 Vb(Abramov) -0.2680767E+00 Hb(Abramov) -0.6688305E-01 Ex_ueg -0.5498286E-01 Ec_ueg -0.7966541E-02 Delta_ex -0.5716014E-01 Delta_ec 0.1413197E-01 Delta_et -0.1874511E+00 Pxc 0.6901722E+01 Qxc -0.4044740E+01 3,-1 134 3 +1 0.897221 2.562004 -0.621074 Rho 0.2761996E-01 |GRAD(Rho)| 0.1242396E-15 GRAD(Rho)x 0.9289937E-16 GRAD(Rho)y 0.7659606E-16 GRAD(Rho)z -0.3063035E-16 Laplacian 0.1064171E+00 (-1/4)Del**2(Rho)) -0.2660426E-01 Diamond 0.1562382E-01 Metallicity 0.1634207E+01 Ellipticity -0.4104063E+01 Gb(Abramov) 0.2498232E-01 Vb(Abramov) -0.2336038E-01 Hb(Abramov) 0.1621942E-02 Ex_ueg -0.6166175E-02 Ec_ueg -0.1221509E-02 Delta_ex -0.6765173E-02 Delta_ec 0.1747757E-02 Delta_et -0.1581444E-01 Pxc 0.5047999E+01 Qxc -0.3870775E+01 3,+1 135 3 -1 0.793322 -3.153116 -0.857756 Rho 0.1463543E+00 |GRAD(Rho)| 0.6175332E-16 GRAD(Rho)x -0.4905337E-16 GRAD(Rho)y -0.1569721E-16 GRAD(Rho)z -0.3407105E-16 Laplacian 0.6109211E+00 (-1/4)Del**2(Rho)) -0.1527303E+00 Diamond 0.1201981E+01 Metallicity 0.4584626E+01 Ellipticity 0.1605601E-01 Gb(Abramov) 0.2185220E+00 Vb(Abramov) -0.2843138E+00 Hb(Abramov) -0.6579176E-01 Ex_ueg -0.5696294E-01 Ec_ueg -0.8210547E-02 Delta_ex -0.6521221E-01 Delta_ec 0.1559520E-01 Delta_et -0.2068829E+00 Pxc 0.6937776E+01 Qxc -0.4181557E+01 3,-1 136 3 -1 2.673682 -1.619914 2.002818 Rho 0.1749344E+00 |GRAD(Rho)| 0.3432255E-15 GRAD(Rho)x -0.1070650E-15 GRAD(Rho)y -0.3257485E-15 GRAD(Rho)z -0.1512462E-16 Laplacian 0.6786405E+00 (-1/4)Del**2(Rho)) -0.1696601E+00 Diamond 0.1657223E+01 Metallicity 0.5556041E+01 Ellipticity 0.4949699E-01 Gb(Abramov) 0.2702132E+00 Vb(Abramov) -0.3707662E+00 Hb(Abramov) -0.1005530E+00 Ex_ueg -0.7225790E-01 Ec_ueg -0.1005835E-01 Delta_ex -0.7574056E-01 Delta_ec 0.1660171E-01 Delta_et -0.2254253E+00 Pxc 0.7183873E+01 Qxc -0.4562214E+01 3,-1 137 3 -1 2.415996 -0.319984 -2.721968 Rho 0.1749694E+00 |GRAD(Rho)| 0.6493386E-14 GRAD(Rho)x 0.3467522E-14 GRAD(Rho)y 0.3910358E-14 GRAD(Rho)z 0.3853498E-14 Laplacian 0.6819801E+00 (-1/4)Del**2(Rho)) -0.1704950E+00 Diamond 0.1658975E+01 Metallicity 0.5530678E+01 Ellipticity 0.4902685E-01 Gb(Abramov) 0.2708222E+00 Vb(Abramov) -0.3711494E+00 Hb(Abramov) -0.1003272E+00 Ex_ueg -0.7227719E-01 Ec_ueg -0.1006064E-01 Delta_ex -0.7606190E-01 Delta_ec 0.1658399E-01 Delta_et -0.2249077E+00 Pxc 0.7184152E+01 Qxc -0.4586465E+01 3,-1 138 3 -1 3.053389 -0.729563 -0.894223 Rho 0.1395409E+00 |GRAD(Rho)| 0.5731563E-15 GRAD(Rho)x -0.3294281E-15 GRAD(Rho)y 0.4616194E-15 GRAD(Rho)z 0.8302278E-16 Laplacian 0.5895624E+00 (-1/4)Del**2(Rho)) -0.1473906E+00 Diamond 0.1096044E+01 Metallicity 0.4387856E+01 Ellipticity 0.9027702E-02 Gb(Abramov) 0.2060485E+00 Vb(Abramov) -0.2647064E+00 Hb(Abramov) -0.5865792E-01 Ex_ueg -0.5345482E-01 Ec_ueg -0.7777378E-02 Delta_ex -0.6221091E-01 Delta_ec 0.1523942E-01 Delta_et -0.2007751E+00 Pxc 0.6873117E+01 Qxc -0.4082235E+01 3,-1 139 3 -1 2.477529 -0.371904 2.715688 Rho 0.1764265E+00 |GRAD(Rho)| 0.1644242E-14 GRAD(Rho)x 0.1068075E-14 GRAD(Rho)y -0.1028894E-14 GRAD(Rho)z -0.7100169E-15 Laplacian 0.6807376E+00 (-1/4)Del**2(Rho)) -0.1701844E+00 Diamond 0.1676824E+01 Metallicity 0.5617886E+01 Ellipticity 0.4440793E-01 Gb(Abramov) 0.2728024E+00 Vb(Abramov) -0.3754203E+00 Hb(Abramov) -0.1026180E+00 Ex_ueg -0.7308081E-01 Ec_ueg -0.1015614E-01 Delta_ex -0.7611604E-01 Delta_ec 0.1657946E-01 Delta_et -0.2252287E+00 Pxc 0.7195727E+01 Qxc -0.4590986E+01 3,-1 140 3 -1 -1.334105 -3.011769 0.238286 Rho 0.4760652E-01 |GRAD(Rho)| 0.1793296E-13 GRAD(Rho)x -0.5593351E-14 GRAD(Rho)y 0.1689833E-13 GRAD(Rho)z -0.2179896E-14 Laplacian 0.1275536E+00 (-1/4)Del**2(Rho)) -0.3188840E-01 Diamond 0.9386198E-01 Metallicity 0.3378297E+01 Ellipticity 0.9612591E-02 Gb(Abramov) 0.3921368E-01 Vb(Abramov) -0.4653896E-01 Hb(Abramov) -0.7325279E-02 Ex_ueg -0.1274306E-01 Ec_ueg -0.2283004E-02 Delta_ex -0.1190620E-01 Delta_ec 0.6543646E-02 Delta_et -0.6878788E-01 Pxc 0.5581705E+01 Qxc -0.1819505E+01 3,-1 141 3 +1 0.321387 -1.357337 2.431677 Rho 0.2880133E-01 |GRAD(Rho)| 0.5896969E-16 GRAD(Rho)x 0.5977210E-17 GRAD(Rho)y 0.3095547E-16 GRAD(Rho)z -0.4983429E-16 Laplacian 0.1139474E+00 (-1/4)Del**2(Rho)) -0.2848684E-01 Diamond 0.1839545E-01 Metallicity 0.1636552E+01 Ellipticity -0.5375379E+01 Gb(Abramov) 0.2676126E-01 Vb(Abramov) -0.2503568E-01 Hb(Abramov) 0.1725580E-02 Ex_ueg -0.6520313E-02 Ec_ueg -0.1281946E-02 Delta_ex -0.7386787E-02 Delta_ec 0.1979240E-02 Delta_et -0.1807346E-01 Pxc 0.5086263E+01 Qxc -0.3732133E+01 3,+1 142 3 -1 0.025239 0.874954 3.212146 Rho 0.1360694E+00 |GRAD(Rho)| 0.1172119E-13 GRAD(Rho)x 0.2744167E-15 GRAD(Rho)y 0.3364469E-14 GRAD(Rho)z -0.1122458E-13 Laplacian 0.5600964E+00 (-1/4)Del**2(Rho)) -0.1400241E+00 Diamond 0.1016950E+01 Metallicity 0.4428786E+01 Ellipticity 0.4268820E-02 Gb(Abramov) 0.1967055E+00 Vb(Abramov) -0.2533870E+00 Hb(Abramov) -0.5668143E-01 Ex_ueg -0.5168913E-01 Ec_ueg -0.7557812E-02 Delta_ex -0.5881729E-01 Delta_ec 0.1470271E-01 Delta_et -0.1932288E+00 Pxc 0.6839165E+01 Qxc -0.4000437E+01 3,-1 143 3 -1 2.684437 1.884125 0.738151 Rho 0.1669103E+00 |GRAD(Rho)| 0.5380185E-15 GRAD(Rho)x 0.7008012E-16 GRAD(Rho)y 0.5025819E-15 GRAD(Rho)z -0.1787849E-15 Laplacian 0.6971195E+00 (-1/4)Del**2(Rho)) -0.1742799E+00 Diamond 0.1597411E+01 Metallicity 0.5001624E+01 Ellipticity 0.2823852E-01 Gb(Abramov) 0.2614670E+00 Vb(Abramov) -0.3486541E+00 Hb(Abramov) -0.8718711E-01 Ex_ueg -0.6787281E-01 Ec_ueg -0.9534662E-02 Delta_ex -0.7679514E-01 Delta_ec 0.1708301E-01 Delta_et -0.2302199E+00 Pxc 0.7118533E+01 Qxc -0.4495409E+01 3,-1 144 3 -1 -0.713847 3.554888 0.782148 Rho 0.1275027E+00 |GRAD(Rho)| 0.9424117E-16 GRAD(Rho)x 0.4463694E-16 GRAD(Rho)y 0.7533172E-16 GRAD(Rho)z 0.3484355E-16 Laplacian 0.4952559E+00 (-1/4)Del**2(Rho)) -0.1238140E+00 Diamond 0.8331845E+00 Metallicity 0.4494166E+01 Ellipticity 0.3383454E-01 Gb(Abramov) 0.1752828E+00 Vb(Abramov) -0.2267515E+00 Hb(Abramov) -0.5146878E-01 Ex_ueg -0.4739628E-01 Ec_ueg -0.7019326E-02 Delta_ex -0.5121868E-01 Delta_ec 0.1323809E-01 Delta_et -0.1722133E+00 Pxc 0.6752255E+01 Qxc -0.3869040E+01 3,-1 145 3 -1 -0.634850 3.603971 -0.796627 Rho 0.1477429E+00 |GRAD(Rho)| 0.2516752E-15 GRAD(Rho)x 0.1157386E-16 GRAD(Rho)y -0.2027594E-15 GRAD(Rho)z 0.1486441E-15 Laplacian 0.5741057E+00 (-1/4)Del**2(Rho)) -0.1435264E+00 Diamond 0.1146955E+01 Metallicity 0.4956011E+01 Ellipticity 0.4811208E-01 Gb(Abramov) 0.2142374E+00 Vb(Abramov) -0.2849483E+00 Hb(Abramov) -0.7071094E-01 Ex_ueg -0.5768468E-01 Ec_ueg -0.8299183E-02 Delta_ex -0.6147041E-01 Delta_ec 0.1470335E-01 Delta_et -0.1954997E+00 Pxc 0.6950646E+01 Qxc -0.4180707E+01 3,-1 146 3 -1 -0.043632 0.043682 4.510205 Rho 0.2267065E+00 |GRAD(Rho)| 0.7152133E-15 GRAD(Rho)x 0.2073537E-17 GRAD(Rho)y 0.1378292E-15 GRAD(Rho)z 0.7018041E-15 Laplacian 0.8478975E+00 (-1/4)Del**2(Rho)) -0.2119744E+00 Diamond 0.2794491E+01 Metallicity 0.6850304E+01 Ellipticity 0.1885967E-01 Gb(Abramov) 0.3833311E+00 Vb(Abramov) -0.5546878E+00 Hb(Abramov) -0.1713567E+00 Ex_ueg -0.1020948E+00 Ec_ueg -0.1352502E-01 Delta_ex -0.1009029E+00 Delta_ec 0.1898878E-01 Delta_et -0.2621718E+00 Pxc 0.7548592E+01 Qxc -0.5313819E+01 3,-1 147 3 -1 -0.164969 0.002100 -4.455374 Rho 0.2270312E+00 |GRAD(Rho)| 0.6722191E-15 GRAD(Rho)x 0.8375462E-17 GRAD(Rho)y -0.7589415E-16 GRAD(Rho)z 0.6678685E-15 Laplacian 0.8517034E+00 (-1/4)Del**2(Rho)) -0.2129259E+00 Diamond 0.2810516E+01 Metallicity 0.6835977E+01 Ellipticity 0.1944247E-01 Gb(Abramov) 0.3845433E+00 Vb(Abramov) -0.5561607E+00 Hb(Abramov) -0.1716174E+00 Ex_ueg -0.1022898E+00 Ec_ueg -0.1354722E-01 Delta_ex -0.1013857E+00 Delta_ec 0.1905224E-01 Delta_et -0.2630087E+00 Pxc 0.7550611E+01 Qxc -0.5321460E+01 3,-1 148 3 -1 -0.015486 -1.162212 -3.466404 Rho 0.1240924E+00 |GRAD(Rho)| 0.1983276E-15 GRAD(Rho)x -0.1863303E-16 GRAD(Rho)y 0.1972706E-15 GRAD(Rho)z 0.8424590E-17 Laplacian 0.4774033E+00 (-1/4)Del**2(Rho)) -0.1193508E+00 Diamond 0.7816776E+00 Metallicity 0.4456254E+01 Ellipticity 0.2849347E-01 Gb(Abramov) 0.1682102E+00 Vb(Abramov) -0.2170695E+00 Hb(Abramov) -0.4885932E-01 Ex_ueg -0.4571361E-01 Ec_ueg -0.6806323E-02 Delta_ex -0.4910792E-01 Delta_ec 0.1294048E-01 Delta_et -0.1677361E+00 Pxc 0.6716344E+01 Qxc -0.3794908E+01 3,-1 149 3 -1 -0.038726 0.855410 -3.177663 Rho 0.1379553E+00 |GRAD(Rho)| 0.4756675E-15 GRAD(Rho)x -0.8938569E-16 GRAD(Rho)y -0.4523834E-15 GRAD(Rho)z -0.1167008E-15 Laplacian 0.5695776E+00 (-1/4)Del**2(Rho)) -0.1423944E+00 Diamond 0.1051723E+01 Metallicity 0.4456125E+01 Ellipticity 0.6664628E-02 Gb(Abramov) 0.2006841E+00 Vb(Abramov) -0.2589739E+00 Hb(Abramov) -0.5828973E-01 Ex_ueg -0.5264649E-01 Ec_ueg -0.7676993E-02 Delta_ex -0.6001627E-01 Delta_ec 0.1490834E-01 Delta_et -0.1963661E+00 Pxc 0.6857696E+01 Qxc -0.4025683E+01 3,-1 150 3 -1 0.051441 0.688927 0.024776 Rho 0.1350605E+00 |GRAD(Rho)| 0.1304838E-12 GRAD(Rho)x -0.2486023E-13 GRAD(Rho)y -0.1279859E-12 GRAD(Rho)z 0.5253479E-14 Laplacian 0.6998989E+00 (-1/4)Del**2(Rho)) -0.1749747E+00 Diamond 0.1501953E+01 Metallicity 0.3500460E+01 Ellipticity 0.1718964E-02 Gb(Abramov) 0.2187318E+00 Vb(Abramov) -0.2624889E+00 Hb(Abramov) -0.4375710E-01 Ex_ueg -0.5117873E-01 Ec_ueg -0.7494143E-02 Delta_ex -0.7614417E-01 Delta_ec 0.2336545E-01 Delta_et -0.3164133E+00 Pxc 0.6829164E+01 Qxc -0.3258836E+01 3,-1 151 3 -1 0.563780 3.342966 -1.511503 Rho 0.1535012E+00 |GRAD(Rho)| 0.3590320E-13 GRAD(Rho)x -0.1100167E-14 GRAD(Rho)y -0.2867504E-13 GRAD(Rho)z 0.2157710E-13 Laplacian 0.6063512E+00 (-1/4)Del**2(Rho)) -0.1515878E+00 Diamond 0.1263444E+01 Metallicity 0.5001213E+01 Ellipticity 0.5056723E-01 Gb(Abramov) 0.2274123E+00 Vb(Abramov) -0.3032369E+00 Hb(Abramov) -0.7582455E-01 Ex_ueg -0.6070170E-01 Ec_ueg -0.8668019E-02 Delta_ex -0.6548875E-01 Delta_ec 0.1529881E-01 Delta_et -0.2043086E+00 Pxc 0.7002950E+01 Qxc -0.4280644E+01 3,-1 152 3 -1 0.558626 -3.903070 2.227341 Rho 0.2290705E+00 |GRAD(Rho)| 0.4500171E-14 GRAD(Rho)x 0.3258814E-14 GRAD(Rho)y 0.3089759E-14 GRAD(Rho)z -0.2916504E-15 Laplacian 0.8535418E+00 (-1/4)Del**2(Rho)) -0.2133855E+00 Diamond 0.2848856E+01 Metallicity 0.6923680E+01 Ellipticity 0.1309775E-01 Gb(Abramov) 0.3884924E+00 Vb(Abramov) -0.5635994E+00 Hb(Abramov) -0.1751069E+00 Ex_ueg -0.1035167E+00 Ec_ueg -0.1368686E-01 Delta_ex -0.1018512E+00 Delta_ec 0.1906217E-01 Delta_et -0.2633302E+00 Pxc 0.7563220E+01 Qxc -0.5343103E+01 3,-1 153 3 -1 0.455656 3.310459 1.505583 Rho 0.9437310E-01 |GRAD(Rho)| 0.8726677E-16 GRAD(Rho)x -0.6255847E-16 GRAD(Rho)y -0.2127239E-16 GRAD(Rho)z -0.5700362E-16 Laplacian 0.3734767E+00 (-1/4)Del**2(Rho)) -0.9336918E-01 Diamond 0.4301930E+00 Metallicity 0.3609358E+01 Ellipticity 0.8072168E-02 Gb(Abramov) 0.1184133E+00 Vb(Abramov) -0.1434573E+00 Hb(Abramov) -0.2504407E-01 Ex_ueg -0.3173336E-01 Ec_ueg -0.4985474E-02 Delta_ex -0.3585620E-01 Delta_ec 0.1044984E-01 Delta_et -0.1281905E+00 Pxc 0.6365164E+01 Qxc -0.3431269E+01 3,-1 154 3 -1 0.715242 -3.153312 0.885261 Rho 0.1318564E+00 |GRAD(Rho)| 0.7300302E-12 GRAD(Rho)x 0.2034707E-12 GRAD(Rho)y -0.8557071E-13 GRAD(Rho)z -0.6958602E-12 Laplacian 0.5441542E+00 (-1/4)Del**2(Rho)) -0.1360386E+00 Diamond 0.9543922E+00 Metallicity 0.4325733E+01 Ellipticity 0.1203430E-01 Gb(Abramov) 0.1887701E+00 Vb(Abramov) -0.2415017E+00 Hb(Abramov) -0.5273156E-01 Ex_ueg -0.4956631E-01 Ec_ueg -0.7292385E-02 Delta_ex -0.5674646E-01 Delta_ec 0.1445620E-01 Delta_et -0.1891566E+00 Pxc 0.6796995E+01 Qxc -0.3925406E+01 3,-1 155 3 -1 3.224259 3.143065 0.069700 Rho 0.2328265E+00 |GRAD(Rho)| 0.3537840E-13 GRAD(Rho)x -0.2940844E-13 GRAD(Rho)y -0.1963268E-13 GRAD(Rho)z 0.1154309E-14 Laplacian 0.8677722E+00 (-1/4)Del**2(Rho)) -0.2169430E+00 Diamond 0.2949471E+01 Metallicity 0.6997260E+01 Ellipticity 0.2091017E-02 Gb(Abramov) 0.3976298E+00 Vb(Abramov) -0.5783166E+00 Hb(Abramov) -0.1806868E+00 Ex_ueg -0.1057860E+00 Ec_ueg -0.1394464E-01 Delta_ex -0.1039654E+00 Delta_ec 0.1924751E-01 Delta_et -0.2659030E+00 Pxc 0.7586142E+01 Qxc -0.5401500E+01 3,-1 156 3 -1 0.073246 -1.134473 3.532422 Rho 0.1289773E+00 |GRAD(Rho)| 0.8740521E-16 GRAD(Rho)x -0.2735916E-17 GRAD(Rho)y 0.1732013E-16 GRAD(Rho)z 0.8562825E-16 Laplacian 0.4971376E+00 (-1/4)Del**2(Rho)) -0.1242844E+00 Diamond 0.8515921E+00 Metallicity 0.4563789E+01 Ellipticity 0.3281733E-01 Gb(Abramov) 0.1773909E+00 Vb(Abramov) -0.2304974E+00 Hb(Abramov) -0.5310650E-01 Ex_ueg -0.4812857E-01 Ec_ueg -0.7111673E-02 Delta_ex -0.5159927E-01 Delta_ec 0.1333068E-01 Delta_et -0.1738938E+00 Pxc 0.6767545E+01 Qxc -0.3870716E+01 3,-1 157 3 -1 0.176628 -0.391727 -2.377982 Rho 0.5493670E-01 |GRAD(Rho)| 0.6320887E-15 GRAD(Rho)x 0.1957783E-15 GRAD(Rho)y -0.1540880E-15 GRAD(Rho)z 0.5809164E-15 Laplacian 0.2090115E+00 (-1/4)Del**2(Rho)) -0.5225288E-01 Diamond 0.1190089E+00 Metallicity 0.2617463E+01 Ellipticity 0.8741790E-02 Gb(Abramov) 0.5763025E-01 Vb(Abramov) -0.6300762E-01 Hb(Abramov) -0.5377367E-02 Ex_ueg -0.1542417E-01 Ec_ueg -0.2689520E-02 Delta_ex -0.1756470E-01 Delta_ec 0.6127325E-02 Delta_et -0.6617172E-01 Pxc 0.5734915E+01 Qxc -0.2866618E+01 3,-1 158 3 -1 3.834202 -0.562155 -2.217254 Rho 0.2332964E+00 |GRAD(Rho)| 0.1392883E-15 GRAD(Rho)x -0.4672911E-16 GRAD(Rho)y 0.1191945E-16 GRAD(Rho)z 0.1306735E-15 Laplacian 0.8511807E+00 (-1/4)Del**2(Rho)) -0.2127952E+00 Diamond 0.2913229E+01 Metallicity 0.7157669E+01 Ellipticity 0.5551925E-02 Gb(Abramov) 0.3957163E+00 Vb(Abramov) -0.5786375E+00 Hb(Abramov) -0.1829212E+00 Ex_ueg -0.1060708E+00 Ec_ueg -0.1397695E-01 Delta_ex -0.1021038E+00 Delta_ec 0.1899786E-01 Delta_et -0.2630294E+00 Pxc 0.7588983E+01 Qxc -0.5374488E+01 3,-1 159 3 -1 0.146669 -0.272247 -0.540559 Rho 0.1412616E+00 |GRAD(Rho)| 0.9801768E-12 GRAD(Rho)x -0.2732538E-12 GRAD(Rho)y 0.4496170E-12 GRAD(Rho)z 0.8269967E-12 Laplacian 0.7520082E+00 (-1/4)Del**2(Rho)) -0.1880020E+00 Diamond 0.1714345E+01 Metallicity 0.3511000E+01 Ellipticity 0.1294652E-01 Gb(Abramov) 0.2353472E+00 Vb(Abramov) -0.2826924E+00 Hb(Abramov) -0.4734519E-01 Ex_ueg -0.5433553E-01 Ec_ueg -0.7886499E-02 Delta_ex -0.8277907E-01 Delta_ec 0.2507509E-01 Delta_et -0.3429835E+00 Pxc 0.6889690E+01 Qxc -0.3301247E+01 3,-1 160 3 -1 0.159498 -0.278153 0.577850 Rho 0.1393024E+00 |GRAD(Rho)| 0.2898214E-15 GRAD(Rho)x 0.1622427E-15 GRAD(Rho)y -0.1481003E-15 GRAD(Rho)z 0.1890504E-15 Laplacian 0.7333630E+00 (-1/4)Del**2(Rho)) -0.1833407E+00 Diamond 0.1634409E+01 Metallicity 0.3517430E+01 Ellipticity 0.9577582E-02 Gb(Abramov) 0.2297085E+00 Vb(Abramov) -0.2760763E+00 Hb(Abramov) -0.4636778E-01 Ex_ueg -0.5333309E-01 Ec_ueg -0.7762274E-02 Delta_ex -0.8036309E-01 Delta_ec 0.2433929E-01 Delta_et -0.3316893E+00 Pxc 0.6870807E+01 Qxc -0.3301784E+01 3,-1 161 3 -1 -2.065690 1.193957 0.962165 Rho 0.3937040E-01 |GRAD(Rho)| 0.1120688E-16 GRAD(Rho)x 0.4037565E-17 GRAD(Rho)y 0.9298761E-17 GRAD(Rho)z -0.4777578E-17 Laplacian 0.1153758E+00 (-1/4)Del**2(Rho)) -0.2884394E-01 Diamond 0.6256403E-01 Metallicity 0.2721333E+01 Ellipticity 0.3280327E-01 Gb(Abramov) 0.3231162E-01 Vb(Abramov) -0.3577930E-01 Hb(Abramov) -0.3467681E-02 Ex_ueg -0.9891866E-02 Ec_ueg -0.1836338E-02 Delta_ex -0.1015039E-01 Delta_ec 0.5592225E-02 Delta_et -0.5556360E-01 Pxc 0.5386736E+01 Qxc -0.1815089E+01 3,-1 162 3 -1 3.065925 -0.803356 0.879875 Rho 0.1365186E+00 |GRAD(Rho)| 0.2493463E-12 GRAD(Rho)x 0.2353160E-13 GRAD(Rho)y -0.3176956E-13 GRAD(Rho)z -0.2461921E-12 Laplacian 0.5744250E+00 (-1/4)Del**2(Rho)) -0.1436063E+00 Diamond 0.1041173E+01 Metallicity 0.4342096E+01 Ellipticity 0.1093598E-01 Gb(Abramov) 0.1996629E+00 Vb(Abramov) -0.2557195E+00 Hb(Abramov) -0.5605660E-01 Ex_ueg -0.5191674E-01 Ec_ueg -0.7586176E-02 Delta_ex -0.6030315E-01 Delta_ec 0.1494731E-01 Delta_et -0.1963076E+00 Pxc 0.6843597E+01 Qxc -0.4034383E+01 3,-1 163 3 -1 -1.354194 -3.002940 -0.540075 Rho 0.3077255E+00 |GRAD(Rho)| 0.7927461E-15 GRAD(Rho)x 0.1760498E-15 GRAD(Rho)y 0.5418889E-15 GRAD(Rho)z -0.5511889E-15 Laplacian -0.1511286E+01 (-1/4)Del**2(Rho)) 0.3778215E+00 Diamond 0.5161422E+01 Metallicity -0.6395468E+01 Ellipticity 0.5560613E-02 Gb(Abramov) 0.1508432E+00 Vb(Abramov) -0.6795080E+00 Hb(Abramov) -0.5286648E+00 Ex_ueg -0.1534392E+00 Ec_ueg -0.1924657E-01 Delta_ex 0.1477347E+00 Delta_ec 0.5356514E-01 Delta_et -0.1248267E+01 Pxc 0.7972290E+01 Qxc 0.2758038E+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 71 123 135 133 127 121 126 147 76 58 77 144 153 116 109 162 105 136 139 130 157 149 63 81 148 155 92 95 143 93 94 146 85 68 142 156 86 119 132 154 120 128 152 110 107 138 137 129 158 75 73 56 117 151 145 159 67 72 65 113 112 150 160 140 91 111 52 48 50 100 161 163 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 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 23 28 46 24 45 47 2.404749 1.923373 1.952627 1.933164 1.922603 1.752829 1.764330 2.357067 1.783973 1.934043 1.989685 2.112661 1.761501 2.493109 1.950169 2.032563 1.864600 1.862758 1.756428 2.341329 1.946101 1.763952 2.138955 2.000708 1.754563 2.380044 1.980163 1.871660 2.006849 1.875051 1.764910 2.360599 1.764352 1.951838 1.985191 2.142280 2.388436 1.792264 1.965323 1.933399 2.111304 1.760946 2.507979 1.905785 1.942127 1.865844 1.976426 1.754261 2.398529 1.943246 1.954536 1.748207 1.915218 1.932000 1.646320 3.195642 3.119821 1.671974 1.003988 1.900757 1.664955 1.652692 1.680853 3.224180 2.963936 3.117335 2.935208 0.993220 3.211523 1.764757 1.007969 2.405453 1.923891 1.953507 1.933699 1.923195 1.752837 1.764349 2.357670 1.784077 1.934459 1.990198 2.113097 1.761512 2.493692 1.950631 2.032875 1.864937 1.863157 1.756442 2.342021 1.946402 1.764001 2.139443 2.001255 1.754574 2.380751 1.980521 1.872086 2.007327 1.875454 1.764931 2.361319 1.764400 1.952241 1.985715 2.142819 2.389115 1.792354 1.965642 1.933952 2.111784 1.760964 2.508496 1.906245 1.942507 1.866252 1.976917 1.754271 2.399369 1.943751 1.955933 1.748211 1.915718 1.932500 1.646335 3.333893 3.165821 1.672225 1.004139 1.911595 1.664962 1.652700 1.683298 3.227137 2.968736 3.128502 3.019300 0.993302 3.214305 1.773910 1.008041 27 23 23 25 24 21 22 27 25 26 23 25 21 29 25 26 22 22 23 27 23 25 27 23 25 32 26 22 27 28 23 27 24 25 25 27 27 22 24 25 25 22 30 25 23 22 24 21 27 28 28 20 23 23 20 36 35 26 20 26 23 21 22 35 33 33 33 22 35 26 19 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 W O W W W W W O O W W W O O O O O O O O O O O O O O O O O O O O O O O Si O O O O O O O O H H H 2.4245 -0.8624 2.3511 2.4096 2.3635 2.4544 2.3389 -0.8412 -0.8657 2.3598 2.4208 2.4252 -1.1522 -0.8460 -1.1636 -1.1500 -0.8779 -0.9791 -0.8222 -0.9700 -0.8037 -0.9776 -0.8571 -0.9788 -0.9859 -0.8225 -0.9628 -0.8210 -0.9779 -0.8255 -0.9825 -1.0068 -0.9862 -0.9844 -0.9771 2.2838 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0.310303 0.391932 0.322995 -22.01655116 -2.52082846 -2.50597683 22.30163718 77.58269169 19.54500992 -2.63210446 -28.45284089 -1.17163337 -49.12985081 -327.0049 357.5180 -12.5853 -365.8966 -61.0075 -408.9762 Mar07-2024 01:09:08 Nodes: 1 Procs: 1 Mar07-2024 01:09:08 Nodes: 1 Procs: 1 0 Mar07-2024 01:09:08 Nodes: 1 Procs: 1 Mar07-2024 01:09:09 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Mar07-2024 01:09:09 Nodes: 1 Procs: 1 Mar07-2024 01:09:10 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar07-2024 01:09:10 Nodes: 1 Procs: 1 Mar07-2024 01:09:11 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar07-2024 01:09:13 Nodes: 1 Procs: 24 *** (NO TITLE) *** -7 -14.97362320 -15.00027151 -14.99962445 -15.00939727 -15.01297034 -15.01471353 -15.01627388 -15.01702707 -15.01728789 -15.01747376 -15.01766774 -15.01771855 -15.01783974 -15.01795340 -15.01802672 -15.01815879 -15.01849580 -15.01859166 -15.01903902 -15.01928491 -15.02084936 -15.02093838 -15.02445843 -15.02567694 -15.02600980 -15.02728133 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