ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar11-2024 02:12:49 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.34 0.02 0.42 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 Mar11-2024 02:12:49 Nodes: 1 Procs: 1 Mar11-2024 02:12:50 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar11-2024 02:12:50 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.61 0.01 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 3.000 0.000 0.000 0.000 0.000 -173.942 -13.975 3.091 35.970 283.822 -124.292 -5.506 2.188 19.487 259.576 10.422 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 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -173.9416 -124.2916 -13.9750 -5.5063 2.1878 3.0913 10.4217 19.4867 35.9696 259.5761 283.8222 1 P -0.0000 4.0000 9.0000 0.0000 0.0000 Mar11-2024 02:12:49 Nodes: 1 Procs: 1 Mar11-2024 02:12:50 Nodes: 1 Procs: 1 0 Mar11-2024 02:12:50 Nodes: 1 Procs: 1 Mar11-2024 02:12:50 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar11-2024 02:12:51 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.46 0.02 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 Mar11-2024 02:12:49 Nodes: 1 Procs: 1 Mar11-2024 02:12:50 Nodes: 1 Procs: 1 0 Mar11-2024 02:12:50 Nodes: 1 Procs: 1 Mar11-2024 02:12:50 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Mar11-2024 02:12:51 Nodes: 1 Procs: 1 Mar11-2024 02:12:51 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar11-2024 02:12:52 Hydrogen (TZP) kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.34 0.03 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 Mar11-2024 02:12:49 Nodes: 1 Procs: 1 Mar11-2024 02:12:50 Nodes: 1 Procs: 1 0 Mar11-2024 02:12:50 Nodes: 1 Procs: 1 Mar11-2024 02:12:50 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Mar11-2024 02:12:51 Nodes: 1 Procs: 1 Mar11-2024 02:12:51 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar11-2024 02:12:52 Nodes: 1 Procs: 1 Mar11-2024 02:12:53 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar11-2024 02:12:55 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 2181.5151609999994 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PW92 == Not Default == Restricted Restricted Point Charge Nuclei Frozen Orbital(s) 3 1 1.93000 78.39000 conjugate-gradient 1000 1.0E-08 0.00000 t21.W ADF 2019 Mar11-2024 02:12:53 1 1 Tungsten TZP 4d t21.O ADF 2019 Mar11-2024 02:12:51 1 1 Oxygen TZP 1s t21.P ADF 2019 Mar11-2024 02:12:50 1 1 Phosphorus TZP 1s t21.H ADF 2019 Mar11-2024 02:12:50 1 1 Hydrogen TZP 1 1 -12.36674678 0.29316968 0.00100000 F 0.11882455 0.00066667 F 0.29316968 0.11882455 0.16474238 0.01000000 F 0.05585162 0.00666667 F Cartesian 2181.5151609999994 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Laplacian 0.1737088E-01 (-1/4)Del**2(Rho)) -0.4342719E-02 Diamond 0.2841709E-03 Metallicity 0.4397055E+00 Ellipticity -0.1655185E+01 Gb(Abramov) 0.3213399E-02 Vb(Abramov) -0.2084079E-02 Hb(Abramov) 0.1129320E-02 Ex_ueg -0.5059972E-03 Ec_ueg -0.1141288E-03 Delta_ex -0.7905458E-03 Delta_ec 0.4644827E-03 Delta_et -0.2433423E-02 Pxc 0.4433563E+01 Qxc -0.1701992E+01 3,+1 45 3 +1 -0.669446 0.393143 -1.853239 Rho 0.7942564E-02 |GRAD(Rho)| 0.8183356E-14 GRAD(Rho)x 0.5244183E-14 GRAD(Rho)y -0.3955054E-14 GRAD(Rho)z 0.4880924E-14 Laplacian 0.2936922E-01 (-1/4)Del**2(Rho)) -0.7342306E-02 Diamond 0.9851507E-03 Metallicity 0.7418600E+00 Ellipticity -0.2417554E+01 Gb(Abramov) 0.5802698E-02 Vb(Abramov) -0.4263090E-02 Hb(Abramov) 0.1539608E-02 Ex_ueg -0.1170396E-02 Ec_ueg -0.2756613E-03 Delta_ex -0.1455272E-02 Delta_ec 0.6636154E-03 Delta_et -0.4235633E-02 Pxc 0.4245774E+01 Qxc -0.2192945E+01 3,+1 46 3 -1 -0.759814 2.404548 -1.858728 Rho 0.1217734E+00 |GRAD(Rho)| 0.1648552E-12 GRAD(Rho)x 0.9103608E-13 GRAD(Rho)y -0.3437709E-13 GRAD(Rho)z -0.1330709E-12 Laplacian 0.5216370E+00 (-1/4)Del**2(Rho)) -0.1304093E+00 Diamond 0.8435367E+00 Metallicity 0.3952140E+01 Ellipticity 0.2522905E-01 Gb(Abramov) 0.1728388E+00 Vb(Abramov) -0.2152683E+00 Hb(Abramov) -0.4242952E-01 Ex_ueg -0.4457812E-01 Ec_ueg -0.6661932E-02 Delta_ex -0.5353038E-01 Delta_ec 0.1440337E-01 Delta_et -0.1864169E+00 Pxc 0.6691471E+01 Qxc -0.3716518E+01 3,-1 47 3 +1 -1.027222 2.174232 1.404107 Rho 0.2130498E-01 |GRAD(Rho)| 0.2010447E-16 GRAD(Rho)x -0.3084143E-19 GRAD(Rho)y -0.1590102E-16 GRAD(Rho)z 0.1230229E-16 Laplacian 0.7545569E-01 (-1/4)Del**2(Rho)) -0.1886392E-01 Diamond 0.6888093E-02 Metallicity 0.1495282E+01 Ellipticity -0.2478473E+01 Gb(Abramov) 0.1727710E-01 Vb(Abramov) -0.1569027E-01 Hb(Abramov) 0.1586827E-02 Ex_ueg -0.4362077E-02 Ec_ueg -0.9045384E-03 Delta_ex -0.4359037E-02 Delta_ec 0.1032833E-02 Delta_et -0.8846204E-02 Pxc 0.4822434E+01 Qxc -0.4220465E+01 3,+1 48 3 -1 -0.728546 2.969309 2.174542 Rho 0.9394371E-01 |GRAD(Rho)| 0.1799962E-13 GRAD(Rho)x -0.5649002E-14 GRAD(Rho)y -0.7911735E-14 GRAD(Rho)z -0.1514858E-13 Laplacian 0.3794619E+00 (-1/4)Del**2(Rho)) -0.9486548E-01 Diamond 0.4390032E+00 Metallicity 0.3525530E+01 Ellipticity 0.2246946E-01 Gb(Abramov) 0.1189855E+00 Vb(Abramov) -0.1431055E+00 Hb(Abramov) -0.2412003E-01 Ex_ueg -0.3154099E-01 Ec_ueg -0.4959667E-02 Delta_ex -0.3647263E-01 Delta_ec 0.1077111E-01 Delta_et -0.1321671E+00 Pxc 0.6359497E+01 Qxc -0.3386153E+01 3,-1 49 3 +1 -0.602545 1.520578 -0.533582 Rho 0.1057718E-01 |GRAD(Rho)| 0.1964090E-16 GRAD(Rho)x 0.1727031E-16 GRAD(Rho)y -0.7650147E-17 GRAD(Rho)z -0.5382982E-17 Laplacian 0.4604601E-01 (-1/4)Del**2(Rho)) -0.1151150E-01 Diamond 0.1684144E-02 Metallicity 0.7627305E+00 Ellipticity -0.1432090E+01 Gb(Abramov) 0.9137697E-02 Vb(Abramov) -0.6763892E-02 Hb(Abramov) 0.2373805E-02 Ex_ueg -0.1714793E-02 Ec_ueg -0.3942917E-03 Delta_ex -0.2234773E-02 Delta_ec 0.6782940E-03 Delta_et -0.4864758E-02 Pxc 0.4349047E+01 Qxc -0.3294697E+01 3,+1 50 3 +1 0.550866 1.753336 0.572073 Rho 0.7600124E-02 |GRAD(Rho)| 0.1563693E-16 GRAD(Rho)x -0.1231415E-16 GRAD(Rho)y -0.5780657E-17 GRAD(Rho)z 0.7710988E-17 Laplacian 0.3112606E-01 (-1/4)Del**2(Rho)) -0.7781516E-02 Diamond 0.7130469E-03 Metallicity 0.6504143E+00 Ellipticity -0.1362651E+01 Gb(Abramov) 0.6031212E-02 Vb(Abramov) -0.4280908E-02 Hb(Abramov) 0.1750304E-02 Ex_ueg -0.1103602E-02 Ec_ueg -0.2604674E-03 Delta_ex -0.1383238E-02 Delta_ec 0.4466279E-03 Delta_et -0.2949554E-02 Pxc 0.4237007E+01 Qxc -0.3097071E+01 3,+1 51 3 +3 1.133098 1.121995 1.111154 Rho 0.4301345E-02 |GRAD(Rho)| 0.4940752E-17 GRAD(Rho)x -0.2805012E-17 GRAD(Rho)y -0.4030641E-17 GRAD(Rho)z -0.5448619E-18 Laplacian 0.1755794E-01 (-1/4)Del**2(Rho)) -0.4389484E-02 Diamond 0.1094856E-03 Metallicity 0.4464918E+00 Ellipticity -0.1671397E+00 Gb(Abramov) 0.3252968E-02 Vb(Abramov) -0.2116451E-02 Hb(Abramov) 0.1136517E-02 Ex_ueg -0.5166432E-03 Ec_ueg -0.1169718E-03 Delta_ex -0.5929063E-03 Delta_ec 0.9697127E-04 Delta_et -0.6901995E-03 Pxc 0.4416817E+01 Qxc -0.6114247E+01 3,+3 52 3 +1 0.589936 0.495738 1.740830 Rho 0.7971458E-02 |GRAD(Rho)| 0.2340856E-17 GRAD(Rho)x 0.2649431E-18 GRAD(Rho)y -0.1029666E-17 GRAD(Rho)z -0.2085473E-17 Laplacian 0.3311838E-01 (-1/4)Del**2(Rho)) -0.8279596E-02 Diamond 0.8143437E-03 Metallicity 0.6618714E+00 Ellipticity -0.1371143E+01 Gb(Abramov) 0.6433069E-02 Vb(Abramov) -0.4586541E-02 Hb(Abramov) 0.1846527E-02 Ex_ueg -0.1176076E-02 Ec_ueg -0.2769457E-03 Delta_ex -0.1491814E-02 Delta_ec 0.4794709E-03 Delta_et -0.3202512E-02 Pxc 0.4246594E+01 Qxc -0.3111375E+01 3,+1 53 3 -1 -0.668270 1.490871 -3.000849 Rho 0.2458051E+00 |GRAD(Rho)| 0.5299389E-15 GRAD(Rho)x -0.3004866E-15 GRAD(Rho)y -0.2235625E-15 GRAD(Rho)z 0.3749171E-15 Laplacian 0.9337302E+00 (-1/4)Del**2(Rho)) -0.2334325E+00 Diamond 0.3359651E+01 Metallicity 0.7118306E+01 Ellipticity 0.2136698E-01 Gb(Abramov) 0.4325624E+00 Vb(Abramov) -0.6316923E+00 Hb(Abramov) -0.1991299E+00 Ex_ueg -0.1137207E+00 Ec_ueg -0.1484133E-01 Delta_ex -0.1133195E+00 Delta_ec 0.2012069E-01 Delta_et -0.2772745E+00 Pxc 0.7662436E+01 Qxc -0.5631988E+01 3,-1 54 3 -1 0.402499 1.507317 -1.705881 Rho 0.5586146E-01 |GRAD(Rho)| 0.1088423E-11 GRAD(Rho)x 0.4478611E-12 GRAD(Rho)y -0.5548796E-12 GRAD(Rho)z 0.8223103E-12 Laplacian 0.2097841E+00 (-1/4)Del**2(Rho)) -0.5244603E-01 Diamond 0.1223153E+00 Metallicity 0.2681396E+01 Ellipticity 0.2062123E-01 Gb(Abramov) 0.5840212E-01 Vb(Abramov) -0.6435821E-01 Hb(Abramov) -0.5956086E-02 Ex_ueg -0.1577132E-01 Ec_ueg -0.2741346E-02 Delta_ex -0.1770928E-01 Delta_ec 0.6157412E-02 Delta_et -0.6678405E-01 Pxc 0.5753129E+01 Qxc -0.2876092E+01 3,-1 55 3 -1 -0.411586 1.615256 1.811860 Rho 0.3966518E-01 |GRAD(Rho)| 0.6242275E-16 GRAD(Rho)x -0.2408898E-16 GRAD(Rho)y 0.3310205E-16 GRAD(Rho)z -0.4712298E-16 Laplacian 0.1492540E+00 (-1/4)Del**2(Rho)) -0.3731351E-01 Diamond 0.5311302E-01 Metallicity 0.2129951E+01 Ellipticity 0.7666790E-01 Gb(Abramov) 0.3812166E-01 Vb(Abramov) -0.3892981E-01 Hb(Abramov) -0.8081532E-03 Ex_ueg -0.9990741E-02 Ec_ueg -0.1852121E-02 Delta_ex -0.1147131E-01 Delta_ec 0.4232863E-02 Delta_et -0.4194789E-01 Pxc 0.5394217E+01 Qxc -0.2710058E+01 3,-1 56 3 -1 0.843176 -2.871918 2.170929 Rho 0.1812333E+00 |GRAD(Rho)| 0.4540494E-12 GRAD(Rho)x -0.1891112E-12 GRAD(Rho)y 0.2295866E-12 GRAD(Rho)z 0.3430565E-12 Laplacian 0.7017499E+00 (-1/4)Del**2(Rho)) -0.1754375E+00 Diamond 0.1791488E+01 Metallicity 0.5699376E+01 Ellipticity 0.5595292E-01 Gb(Abramov) 0.2836057E+00 Vb(Abramov) -0.3917739E+00 Hb(Abramov) -0.1081682E+00 Ex_ueg -0.7574761E-01 Ec_ueg -0.1047205E-01 Delta_ex -0.7904559E-01 Delta_ec 0.1705653E-01 Delta_et -0.2326321E+00 Pxc 0.7233311E+01 Qxc -0.4634329E+01 3,-1 57 3 +1 0.996455 -2.053300 1.387172 Rho 0.2785980E-01 |GRAD(Rho)| 0.6666471E-16 GRAD(Rho)x -0.8185041E-17 GRAD(Rho)y 0.6003149E-16 GRAD(Rho)z -0.2781025E-16 Laplacian 0.1104881E+00 (-1/4)Del**2(Rho)) -0.2762203E-01 Diamond 0.1732813E-01 Metallicity 0.1596839E+01 Ellipticity -0.5833030E+01 Gb(Abramov) 0.2576600E-01 Vb(Abramov) -0.2390998E-01 Hb(Abramov) 0.1856023E-02 Ex_ueg -0.6237670E-02 Ec_ueg -0.1233751E-02 Delta_ex -0.7126142E-02 Delta_ec 0.1967695E-02 Delta_et -0.1781725E-01 Pxc 0.5055858E+01 Qxc -0.3621569E+01 3,+1 58 3 +1 0.392249 -1.852847 -0.669391 Rho 0.7850758E-02 |GRAD(Rho)| 0.4562732E-16 GRAD(Rho)x 0.1965876E-16 GRAD(Rho)y 0.2044646E-16 GRAD(Rho)z 0.3573972E-16 Laplacian 0.2937021E-01 (-1/4)Del**2(Rho)) -0.7342553E-02 Diamond 0.9853023E-03 Metallicity 0.7275989E+00 Ellipticity -0.2423277E+01 Gb(Abramov) 0.5785441E-02 Vb(Abramov) -0.4228329E-02 Hb(Abramov) 0.1557112E-02 Ex_ueg -0.1152393E-02 Ec_ueg -0.2715827E-03 Delta_ex -0.1459372E-02 Delta_ec 0.6777164E-03 Delta_et -0.4304041E-02 Pxc 0.4243249E+01 Qxc -0.2153366E+01 3,+1 59 3 -1 0.184137 -2.001357 -0.887277 Rho 0.8057279E-02 |GRAD(Rho)| 0.1181128E-15 GRAD(Rho)x -0.6831795E-16 GRAD(Rho)y 0.9489031E-16 GRAD(Rho)z 0.1670690E-16 Laplacian 0.3077163E-01 (-1/4)Del**2(Rho)) -0.7692907E-02 Diamond 0.1580780E-02 Metallicity 0.7251759E+00 Ellipticity 0.1125942E+01 Gb(Abramov) 0.6058390E-02 Vb(Abramov) -0.4423872E-02 Hb(Abramov) 0.1634517E-02 Ex_ueg -0.1192988E-02 Ec_ueg -0.2807631E-03 Delta_ex -0.1789426E-02 Delta_ec 0.1158951E-02 Delta_et -0.7188326E-02 Pxc 0.4249093E+01 Qxc -0.1544005E+01 3,-1 60 3 +1 1.799798 1.814202 1.821176 Rho 0.1194527E-01 |GRAD(Rho)| 0.3463636E-16 GRAD(Rho)x -0.2173509E-16 GRAD(Rho)y 0.2668660E-16 GRAD(Rho)z -0.3884421E-17 Laplacian 0.5876785E-01 (-1/4)Del**2(Rho)) -0.1469196E-01 Diamond 0.2331774E-02 Metallicity 0.7319249E+00 Ellipticity -0.1268650E+01 Gb(Abramov) 0.1158688E-01 Vb(Abramov) -0.8481791E-02 Hb(Abramov) 0.3105085E-02 Ex_ueg -0.2016723E-02 Ec_ueg -0.4570429E-03 Delta_ex -0.2882791E-02 Delta_ec 0.7584731E-03 Delta_et -0.5684265E-02 Pxc 0.4412546E+01 Qxc -0.3800782E+01 3,+1 61 3 -1 1.620514 1.843166 -0.459183 Rho 0.3623156E-01 |GRAD(Rho)| 0.1291766E-15 GRAD(Rho)x -0.8743148E-16 GRAD(Rho)y -0.9028037E-16 GRAD(Rho)z -0.2986294E-16 Laplacian 0.1372898E+00 (-1/4)Del**2(Rho)) -0.3432246E-01 Diamond 0.4252747E-01 Metallicity 0.1991222E+01 Ellipticity 0.1584635E+00 Gb(Abramov) 0.3427225E-01 Vb(Abramov) -0.3422203E-01 Hb(Abramov) 0.5021159E-04 Ex_ueg -0.8854574E-02 Ec_ueg -0.1669295E-02 Delta_ex -0.1027218E-01 Delta_ec 0.3817263E-02 Delta_et -0.3691769E-01 Pxc 0.5304378E+01 Qxc -0.2690980E+01 3,-1 62 3 +1 0.936500 2.132206 -1.386028 Rho 0.2656823E-01 |GRAD(Rho)| 0.3920766E-16 GRAD(Rho)x -0.1969441E-16 GRAD(Rho)y -0.2682955E-16 GRAD(Rho)z 0.2072550E-16 Laplacian 0.1022075E+00 (-1/4)Del**2(Rho)) -0.2555188E-01 Diamond 0.1311616E-01 Metallicity 0.1594904E+01 Ellipticity -0.2676460E+01 Gb(Abramov) 0.2382672E-01 Vb(Abramov) -0.2210156E-01 Hb(Abramov) 0.1725161E-02 Ex_ueg -0.5855112E-02 Ec_ueg -0.1167992E-02 Delta_ex -0.6318942E-02 Delta_ec 0.1480568E-02 Delta_et -0.1331181E-01 Pxc 0.5012974E+01 Qxc -0.4267918E+01 3,+1 63 3 +1 2.184792 1.416653 -1.025155 Rho 0.2053740E-01 |GRAD(Rho)| 0.2492215E-14 GRAD(Rho)x 0.4743835E-15 GRAD(Rho)y 0.2135380E-14 GRAD(Rho)z 0.1194257E-14 Laplacian 0.7244489E-01 (-1/4)Del**2(Rho)) -0.1811122E-01 Diamond 0.6256880E-02 Metallicity 0.1465034E+01 Ellipticity -0.2411532E+01 Gb(Abramov) 0.1649641E-01 Vb(Abramov) -0.1488160E-01 Hb(Abramov) 0.1614813E-02 Ex_ueg -0.4153801E-02 Ec_ueg -0.8667666E-03 Delta_ex -0.4139303E-02 Delta_ec 0.9841331E-03 Delta_et -0.8360922E-02 Pxc 0.4792295E+01 Qxc -0.4206039E+01 3,+1 64 3 -1 2.737591 2.016345 0.580466 Rho 0.1147480E+00 |GRAD(Rho)| 0.4426329E-13 GRAD(Rho)x -0.1561336E-13 GRAD(Rho)y 0.4361752E-14 GRAD(Rho)z 0.4118783E-13 Laplacian 0.4880417E+00 (-1/4)Del**2(Rho)) -0.1220104E+00 Diamond 0.7235447E+00 Metallicity 0.3825880E+01 Ellipticity 0.3495834E-01 Gb(Abramov) 0.1591398E+00 Vb(Abramov) -0.1962692E+00 Hb(Abramov) -0.3712940E-01 Ex_ueg -0.4118242E-01 Ec_ueg -0.6226784E-02 Delta_ex -0.4922517E-01 Delta_ec 0.1337495E-01 Delta_et -0.1708146E+00 Pxc 0.6613754E+01 Qxc -0.3680401E+01 3,-1 65 3 -1 1.862249 3.095040 -0.809527 Rho 0.2026878E+00 |GRAD(Rho)| 0.4514171E-15 GRAD(Rho)x -0.4277178E-16 GRAD(Rho)y -0.1515173E-16 GRAD(Rho)z 0.4491307E-15 Laplacian 0.7717761E+00 (-1/4)Del**2(Rho)) -0.1929440E+00 Diamond 0.2234261E+01 Metallicity 0.6244549E+01 Ellipticity 0.5790816E-01 Gb(Abramov) 0.3294374E+00 Vb(Abramov) -0.4659308E+00 Hb(Abramov) -0.1364934E+00 Ex_ueg -0.8793365E-01 Ec_ueg -0.1189808E-01 Delta_ex -0.8930398E-01 Delta_ec 0.1797229E-01 Delta_et -0.2469044E+00 Pxc 0.7390573E+01 Qxc -0.4968981E+01 3,-1 66 3 -1 2.995965 2.210174 -0.733626 Rho 0.1018311E+00 |GRAD(Rho)| 0.3603595E-15 GRAD(Rho)x -0.1979923E-15 GRAD(Rho)y 0.1865912E-15 GRAD(Rho)z 0.2363086E-15 Laplacian 0.4076312E+00 (-1/4)Del**2(Rho)) -0.1019078E+00 Diamond 0.5239400E+00 Metallicity 0.3753874E+01 Ellipticity 0.2284756E-01 Gb(Abramov) 0.1316967E+00 Vb(Abramov) -0.1614856E+00 Hb(Abramov) -0.2978890E-01 Ex_ueg -0.3512035E-01 Ec_ueg -0.5436105E-02 Delta_ex -0.3998901E-01 Delta_ec 0.1149241E-01 Delta_et -0.1434871E+00 Pxc 0.6460572E+01 Qxc -0.3479603E+01 3,-1 67 3 +1 1.739559 0.573261 0.527677 Rho 0.7693603E-02 |GRAD(Rho)| 0.2821180E-14 GRAD(Rho)x 0.8645814E-15 GRAD(Rho)y 0.2461189E-14 GRAD(Rho)z -0.1074292E-14 Laplacian 0.3181921E-01 (-1/4)Del**2(Rho)) -0.7954803E-02 Diamond 0.7548617E-03 Metallicity 0.6493417E+00 Ellipticity -0.1375317E+01 Gb(Abramov) 0.6164100E-02 Vb(Abramov) -0.4373396E-02 Hb(Abramov) 0.1790704E-02 Ex_ueg -0.1121738E-02 Ec_ueg -0.2646097E-03 Delta_ex -0.1425530E-02 Delta_ec 0.4693721E-03 Delta_et -0.3099118E-02 Pxc 0.4239217E+01 Qxc -0.3037100E+01 3,+1 68 3 -1 -2.894817 -0.602725 1.628233 Rho 0.1589126E+00 |GRAD(Rho)| 0.3815634E-15 GRAD(Rho)x 0.7945847E-16 GRAD(Rho)y 0.2454092E-15 GRAD(Rho)z 0.2811607E-15 Laplacian 0.6246883E+00 (-1/4)Del**2(Rho)) -0.1561721E+00 Diamond 0.1384931E+01 Metallicity 0.5142966E+01 Ellipticity 0.1333004E+00 Gb(Abramov) 0.2379793E+00 Vb(Abramov) -0.3197866E+00 Hb(Abramov) -0.8180725E-01 Ex_ueg -0.6357155E-01 Ec_ueg -0.9016468E-02 Delta_ex -0.6830739E-01 Delta_ec 0.1608545E-01 Delta_et -0.2169536E+00 Pxc 0.7050605E+01 Qxc -0.4246533E+01 3,-1 69 3 +1 -1.803192 -0.579288 0.501487 Rho 0.6959975E-02 |GRAD(Rho)| 0.9463953E-17 GRAD(Rho)x 0.5315132E-17 GRAD(Rho)y 0.7606356E-17 GRAD(Rho)z -0.1859873E-17 Laplacian 0.2991016E-01 (-1/4)Del**2(Rho)) -0.7477540E-02 Diamond 0.7736003E-03 Metallicity 0.5845305E+00 Ellipticity -0.1539851E+01 Gb(Abramov) 0.5713502E-02 Vb(Abramov) -0.3949464E-02 Hb(Abramov) 0.1764038E-02 Ex_ueg -0.9814360E-03 Ec_ueg -0.2322097E-03 Delta_ex -0.1399441E-02 Delta_ec 0.6058763E-03 Delta_et -0.3761637E-02 Pxc 0.4226507E+01 Qxc -0.2309780E+01 3,+1 70 3 -1 -3.178532 -0.120413 2.997395 Rho 0.2609757E+00 |GRAD(Rho)| 0.4958066E-15 GRAD(Rho)x -0.3114913E-15 GRAD(Rho)y -0.1358234E-15 GRAD(Rho)z -0.3610393E-15 Laplacian 0.9708781E+00 (-1/4)Del**2(Rho)) -0.2427195E+00 Diamond 0.3783264E+01 Metallicity 0.7564530E+01 Ellipticity 0.2078052E-02 Gb(Abramov) 0.4678229E+00 Vb(Abramov) -0.6929262E+00 Hb(Abramov) -0.2251033E+00 Ex_ueg -0.1231738E+00 Ec_ueg -0.1590114E-01 Delta_ex -0.1198384E+00 Delta_ec 0.2078316E-01 Delta_et -0.2877996E+00 Pxc 0.7746226E+01 Qxc -0.5766132E+01 3,-1 71 3 -1 -2.025906 -0.996893 0.094712 Rho 0.8510758E-02 |GRAD(Rho)| 0.9598351E-16 GRAD(Rho)x 0.7783894E-16 GRAD(Rho)y 0.5212302E-16 GRAD(Rho)z 0.2090753E-16 Laplacian 0.3592822E-01 (-1/4)Del**2(Rho)) -0.8982056E-02 Diamond 0.2363376E-02 Metallicity 0.6804420E+00 Ellipticity 0.1890983E+00 Gb(Abramov) 0.7006665E-02 Vb(Abramov) -0.5031275E-02 Hb(Abramov) 0.1975390E-02 Ex_ueg -0.1283343E-02 Ec_ueg -0.3009889E-03 Delta_ex -0.2283728E-02 Delta_ec 0.1660218E-02 Delta_et -0.1037605E-01 Pxc 0.4263754E+01 Qxc -0.1375559E+01 3,-1 72 3 -1 -1.830226 2.720347 -0.469511 Rho 0.1694053E+00 |GRAD(Rho)| 0.1555342E-15 GRAD(Rho)x -0.5364090E-16 GRAD(Rho)y -0.8292114E-16 GRAD(Rho)z 0.1201567E-15 Laplacian 0.7275084E+00 (-1/4)Del**2(Rho)) -0.1818771E+00 Diamond 0.1685241E+01 Metallicity 0.4912700E+01 Ellipticity 0.2853950E-01 Gb(Abramov) 0.2701693E+00 Vb(Abramov) -0.3584616E+00 Hb(Abramov) -0.8829224E-01 Ex_ueg -0.6922896E-01 Ec_ueg -0.9697097E-02 Delta_ex -0.8034075E-01 Delta_ec 0.1758142E-01 Delta_et -0.2368532E+00 Pxc 0.7139143E+01 Qxc -0.4569640E+01 3,-1 73 3 -1 -1.585339 1.812706 0.645033 Rho 0.3740730E-01 |GRAD(Rho)| 0.3098155E-11 GRAD(Rho)x 0.2060337E-11 GRAD(Rho)y -0.2289278E-11 GRAD(Rho)z 0.3358306E-12 Laplacian 0.1409933E+00 (-1/4)Del**2(Rho)) -0.3524832E-01 Diamond 0.4596198E-01 Metallicity 0.2044915E+01 Ellipticity 0.6707231E-01 Gb(Abramov) 0.3551219E-01 Vb(Abramov) -0.3577605E-01 Hb(Abramov) -0.2638651E-03 Ex_ueg -0.9239750E-02 Ec_ueg -0.1731644E-02 Delta_ex -0.1065581E-01 Delta_ec 0.3958729E-02 Delta_et -0.3861770E-01 Pxc 0.5335824E+01 Qxc -0.2691725E+01 3,-1 74 3 -1 -1.842009 3.188397 1.078900 Rho 0.2007295E+00 |GRAD(Rho)| 0.1189366E-11 GRAD(Rho)x -0.6779555E-12 GRAD(Rho)y -0.4490351E-12 GRAD(Rho)z -0.8679496E-12 Laplacian 0.7528496E+00 (-1/4)Del**2(Rho)) -0.1882124E+00 Diamond 0.2184100E+01 Metallicity 0.6298786E+01 Ellipticity 0.5131468E-01 Gb(Abramov) 0.3230599E+00 Vb(Abramov) -0.4579073E+00 Hb(Abramov) -0.1348475E+00 Ex_ueg -0.8680270E-01 Ec_ueg -0.1176685E-01 Delta_ex -0.8710007E-01 Delta_ec 0.1793917E-01 Delta_et -0.2475183E+00 Pxc 0.7376887E+01 Qxc -0.4855300E+01 3,-1 75 3 +1 -0.499992 -0.591466 1.591431 Rho 0.9877181E-02 |GRAD(Rho)| 0.2521188E-15 GRAD(Rho)x 0.1618075E-15 GRAD(Rho)y 0.1058389E-15 GRAD(Rho)z -0.1618034E-15 Laplacian 0.4264447E-01 (-1/4)Del**2(Rho)) -0.1066112E-01 Diamond 0.1431056E-02 Metallicity 0.7347487E+00 Ellipticity -0.1425845E+01 Gb(Abramov) 0.8412951E-02 Vb(Abramov) -0.6164786E-02 Hb(Abramov) 0.2248165E-02 Ex_ueg -0.1565173E-02 Ec_ueg -0.3624811E-03 Delta_ex -0.2037794E-02 Delta_ec 0.6352285E-03 Delta_et -0.4471145E-02 Pxc 0.4317945E+01 Qxc -0.3207969E+01 3,+1 76 3 -1 -0.361024 0.333653 0.355354 Rho 0.1818866E+00 |GRAD(Rho)| 0.7994030E-11 GRAD(Rho)x 0.3949579E-11 GRAD(Rho)y -0.4881486E-11 GRAD(Rho)z -0.4947366E-11 Laplacian 0.5363655E+00 (-1/4)Del**2(Rho)) -0.1340914E+00 Diamond 0.1530540E+01 Metallicity 0.7501593E+01 Ellipticity 0.9403414E-02 Gb(Abramov) 0.2570441E+00 Vb(Abramov) -0.3799968E+00 Hb(Abramov) -0.1229527E+00 Ex_ueg -0.7611192E-01 Ec_ueg -0.1051509E-01 Delta_ex -0.6166794E-01 Delta_ec 0.1516086E-01 Delta_et -0.2132883E+00 Pxc 0.7238350E+01 Qxc -0.4067576E+01 3,-1 77 3 -1 -0.891526 0.181609 -2.006345 Rho 0.8159871E-02 |GRAD(Rho)| 0.1573612E-16 GRAD(Rho)x -0.2044653E-17 GRAD(Rho)y 0.6570564E-17 GRAD(Rho)z -0.1415177E-16 Laplacian 0.3102178E-01 (-1/4)Del**2(Rho)) -0.7755446E-02 Diamond 0.1609632E-02 Metallicity 0.7346581E+00 Ellipticity 0.1124649E+01 Gb(Abramov) 0.6119897E-02 Vb(Abramov) -0.4484349E-02 Hb(Abramov) 0.1635548E-02 Ex_ueg -0.1213285E-02 Ec_ueg -0.2853308E-03 Delta_ex -0.1802917E-02 Delta_ec 0.1158545E-02 Delta_et -0.7216428E-02 Pxc 0.4252205E+01 Qxc -0.1556191E+01 3,-1 78 3 +3 0.037908 -0.021884 2.483232 Rho 0.4143746E-02 |GRAD(Rho)| 0.1721798E-15 GRAD(Rho)x 0.1392976E-15 GRAD(Rho)y -0.9167384E-16 GRAD(Rho)z 0.4287151E-16 Laplacian 0.1706989E-01 (-1/4)Del**2(Rho)) -0.4267472E-02 Diamond 0.1706955E-03 Metallicity 0.4315566E+00 Ellipticity -0.4121645E+00 Gb(Abramov) 0.3151924E-02 Vb(Abramov) -0.2036376E-02 Hb(Abramov) 0.1115548E-02 Ex_ueg -0.4915593E-03 Ec_ueg -0.1102529E-03 Delta_ex -0.6535996E-03 Delta_ec 0.2423568E-03 Delta_et -0.1365166E-02 Pxc 0.4458472E+01 Qxc -0.2696848E+01 3,+3 79 3 -1 0.702179 1.701318 2.908688 Rho 0.1843066E+00 |GRAD(Rho)| 0.6783996E-16 GRAD(Rho)x -0.1192622E-17 GRAD(Rho)y 0.6657001E-16 GRAD(Rho)z -0.1301043E-16 Laplacian 0.7707401E+00 (-1/4)Del**2(Rho)) -0.1926850E+00 Diamond 0.1985628E+01 Metallicity 0.5336709E+01 Ellipticity 0.3095603E-01 Gb(Abramov) 0.2998407E+00 Vb(Abramov) -0.4069963E+00 Hb(Abramov) -0.1071556E+00 Ex_ueg -0.7746515E-01 Ec_ueg -0.1067473E-01 Delta_ex -0.8701775E-01 Delta_ec 0.1835139E-01 Delta_et -0.2498128E+00 Pxc 0.7256870E+01 Qxc -0.4741752E+01 3,-1 80 3 -1 0.784176 1.634673 -2.980277 Rho 0.1144625E+00 |GRAD(Rho)| 0.1152347E-13 GRAD(Rho)x 0.4818100E-14 GRAD(Rho)y -0.9550703E-14 GRAD(Rho)z 0.4284909E-14 Laplacian 0.4505981E+00 (-1/4)Del**2(Rho)) -0.1126495E+00 Diamond 0.6734338E+00 Metallicity 0.4126634E+01 Ellipticity 0.2100023E-01 Gb(Abramov) 0.1525769E+00 Vb(Abramov) -0.1925043E+00 Hb(Abramov) -0.3992739E-01 Ex_ueg -0.4104587E-01 Ec_ueg -0.6209176E-02 Delta_ex -0.4552748E-01 Delta_ec 0.1254458E-01 Delta_et -0.1604212E+00 Pxc 0.6610518E+01 Qxc -0.3629254E+01 3,-1 81 3 +1 -2.048642 1.328894 1.049889 Rho 0.2752616E-01 |GRAD(Rho)| 0.3525115E-14 GRAD(Rho)x -0.2020188E-14 GRAD(Rho)y 0.2870345E-14 GRAD(Rho)z -0.3261759E-15 Laplacian 0.1085103E+00 (-1/4)Del**2(Rho)) -0.2712758E-01 Diamond 0.1651872E-01 Metallicity 0.1593620E+01 Ellipticity -0.5153047E+01 Gb(Abramov) 0.2529023E-01 Vb(Abramov) -0.2345288E-01 Hb(Abramov) 0.1837351E-02 Ex_ueg -0.6138267E-02 Ec_ueg -0.1216724E-02 Delta_ex -0.6955160E-02 Delta_ec 0.1895060E-02 Delta_et -0.1711476E-01 Pxc 0.5044912E+01 Qxc -0.3670152E+01 3,+1 82 3 -1 0.697873 2.761491 -2.000338 Rho 0.6355751E-01 |GRAD(Rho)| 0.6306716E-13 GRAD(Rho)x 0.2253862E-13 GRAD(Rho)y -0.2821893E-13 GRAD(Rho)z 0.5170270E-13 Laplacian 0.2487505E+00 (-1/4)Del**2(Rho)) -0.6218763E-01 Diamond 0.1746721E+00 Metallicity 0.2804103E+01 Ellipticity 0.1991237E-01 Gb(Abramov) 0.7052184E-01 Vb(Abramov) -0.7885604E-01 Hb(Abramov) -0.8334208E-02 Ex_ueg -0.1873301E-01 Ec_ueg -0.3176958E-02 Delta_ex -0.2175996E-01 Delta_ec 0.7394984E-02 Delta_et -0.8291384E-01 Pxc 0.5896524E+01 Qxc -0.2942530E+01 3,-1 83 3 -1 0.608681 2.756866 1.982996 Rho 0.1397677E+00 |GRAD(Rho)| 0.4942997E-15 GRAD(Rho)x 0.5648693E-16 GRAD(Rho)y 0.8430350E-16 GRAD(Rho)z 0.4837710E-15 Laplacian 0.5854478E+00 (-1/4)Del**2(Rho)) -0.1463620E+00 Diamond 0.1101538E+01 Metallicity 0.4430673E+01 Ellipticity 0.1953161E-01 Gb(Abramov) 0.2056550E+00 Vb(Abramov) -0.2649480E+00 Hb(Abramov) -0.5929301E-01 Ex_ueg -0.5357072E-01 Ec_ueg -0.7791752E-02 Delta_ex -0.6192176E-01 Delta_ec 0.1534239E-01 Delta_et -0.2026284E+00 Pxc 0.6875311E+01 Qxc -0.4035993E+01 3,-1 84 3 -1 1.510947 -2.996568 -0.653256 Rho 0.2455011E+00 |GRAD(Rho)| 0.3857625E-15 GRAD(Rho)x -0.3684119E-15 GRAD(Rho)y -0.1029992E-15 GRAD(Rho)z 0.4976488E-16 Laplacian 0.9345949E+00 (-1/4)Del**2(Rho)) -0.2336487E+00 Diamond 0.3355227E+01 Metallicity 0.7097066E+01 Ellipticity 0.2139263E-01 Gb(Abramov) 0.4321359E+00 Vb(Abramov) -0.6306231E+00 Hb(Abramov) -0.1984872E+00 Ex_ueg -0.1135332E+00 Ec_ueg -0.1482022E-01 Delta_ex -0.1133745E+00 Delta_ec 0.2012356E-01 Delta_et -0.2771994E+00 Pxc 0.7660699E+01 Qxc -0.5633922E+01 3,-1 85 3 -1 1.662407 -2.982048 0.796763 Rho 0.1119404E+00 |GRAD(Rho)| 0.3088576E-15 GRAD(Rho)x -0.2995786E-15 GRAD(Rho)y 0.4082699E-17 GRAD(Rho)z 0.7502679E-16 Laplacian 0.4414248E+00 (-1/4)Del**2(Rho)) -0.1103562E+00 Diamond 0.6422161E+00 Metallicity 0.4058833E+01 Ellipticity 0.2017013E-01 Gb(Abramov) 0.1482237E+00 Vb(Abramov) -0.1860912E+00 Hb(Abramov) -0.3786749E-01 Ex_ueg -0.3984442E-01 Ec_ueg -0.6053869E-02 Delta_ex -0.4436687E-01 Delta_ec 0.1235002E-01 Delta_et -0.1572731E+00 Pxc 0.6581646E+01 Qxc -0.3592452E+01 3,-1 86 3 -1 2.871107 -3.231203 -0.142272 Rho 0.2460115E+00 |GRAD(Rho)| 0.2616894E-14 GRAD(Rho)x 0.5994554E-15 GRAD(Rho)y -0.1894101E-15 GRAD(Rho)z -0.2540259E-14 Laplacian 0.9044169E+00 (-1/4)Del**2(Rho)) -0.2261042E+00 Diamond 0.3281526E+01 Metallicity 0.7359306E+01 Ellipticity 0.2771776E-01 Gb(Abramov) 0.4280645E+00 Vb(Abramov) -0.6300248E+00 Hb(Abramov) -0.2019603E+00 Ex_ueg -0.1138481E+00 Ec_ueg -0.1485566E-01 Delta_ex -0.1099101E+00 Delta_ec 0.1970529E-01 Delta_et -0.2725803E+00 Pxc 0.7663614E+01 Qxc -0.5577694E+01 3,-1 87 3 -1 2.153722 0.813046 -2.868423 Rho 0.1788329E+00 |GRAD(Rho)| 0.2897777E-15 GRAD(Rho)x -0.2171115E-16 GRAD(Rho)y -0.6413056E-16 GRAD(Rho)z -0.2817570E-15 Laplacian 0.6945576E+00 (-1/4)Del**2(Rho)) -0.1736394E+00 Diamond 0.1745192E+01 Metallicity 0.5631841E+01 Ellipticity 0.5508445E-01 Gb(Abramov) 0.2787445E+00 Vb(Abramov) -0.3838497E+00 Hb(Abramov) -0.1051051E+00 Ex_ueg -0.7441289E-01 Ec_ueg -0.1031413E-01 Delta_ex -0.7797544E-01 Delta_ec 0.1694420E-01 Delta_et -0.2307809E+00 Pxc 0.7214657E+01 Qxc -0.4601895E+01 3,-1 88 3 -1 2.008537 0.562966 2.737111 Rho 0.1045160E+00 |GRAD(Rho)| 0.3041059E-14 GRAD(Rho)x 0.2476934E-14 GRAD(Rho)y -0.1714327E-14 GRAD(Rho)z 0.4170384E-15 Laplacian 0.4392819E+00 (-1/4)Del**2(Rho)) -0.1098205E+00 Diamond 0.5831900E+00 Metallicity 0.3637819E+01 Ellipticity 0.4027098E-01 Gb(Abramov) 0.1397982E+00 Vb(Abramov) -0.1697758E+00 Hb(Abramov) -0.2997768E-01 Ex_ueg -0.3636041E-01 Ec_ueg -0.5599418E-02 Delta_ex -0.4336526E-01 Delta_ec 0.1233009E-01 Delta_et -0.1547587E+00 Pxc 0.6493605E+01 Qxc -0.3517027E+01 3,-1 89 3 -1 1.845136 0.641291 -1.582702 Rho 0.3641491E-01 |GRAD(Rho)| 0.9085381E-13 GRAD(Rho)x -0.8072030E-13 GRAD(Rho)y -0.4165062E-13 GRAD(Rho)z -0.1968394E-14 Laplacian 0.1375367E+00 (-1/4)Del**2(Rho)) -0.3438417E-01 Diamond 0.4303182E-01 Metallicity 0.2004442E+01 Ellipticity 0.8849745E-01 Gb(Abramov) 0.3440962E-01 Vb(Abramov) -0.3443508E-01 Hb(Abramov) -0.2545330E-04 Ex_ueg -0.8914372E-02 Ec_ueg -0.1679001E-02 Delta_ex -0.1031245E-01 Delta_ec 0.3839755E-02 Delta_et -0.3718647E-01 Pxc 0.5309331E+01 Qxc -0.2685704E+01 3,-1 90 3 -1 3.527781 0.168409 -2.970729 Rho 0.2539081E+00 |GRAD(Rho)| 0.7353141E-14 GRAD(Rho)x -0.2473716E-14 GRAD(Rho)y -0.4309053E-14 GRAD(Rho)z 0.5420469E-14 Laplacian 0.9188108E+00 (-1/4)Del**2(Rho)) -0.2297027E+00 Diamond 0.3460963E+01 Metallicity 0.7635686E+01 Ellipticity 0.6467965E-02 Gb(Abramov) 0.4454581E+00 Vb(Abramov) -0.6612135E+00 Hb(Abramov) -0.2157554E+00 Ex_ueg -0.1187464E+00 Ec_ueg -0.1540584E-01 Delta_ex -0.1125796E+00 Delta_ec 0.1980969E-01 Delta_et -0.2741094E+00 Pxc 0.7707886E+01 Qxc -0.5683054E+01 3,-1 91 3 -1 -1.804870 -0.689328 2.566501 Rho 0.1341877E+00 |GRAD(Rho)| 0.1215135E-15 GRAD(Rho)x 0.8188437E-16 GRAD(Rho)y 0.3991219E-16 GRAD(Rho)z -0.8042070E-16 Laplacian 0.5691279E+00 (-1/4)Del**2(Rho)) -0.1422820E+00 Diamond 0.1026441E+01 Metallicity 0.4258508E+01 Ellipticity 0.3120209E-01 Gb(Abramov) 0.1958395E+00 Vb(Abramov) -0.2493970E+00 Hb(Abramov) -0.5355751E-01 Ex_ueg -0.5073821E-01 Ec_ueg -0.7439115E-02 Delta_ex -0.5968307E-01 Delta_ec 0.1520108E-01 Delta_et -0.1997469E+00 Pxc 0.6820463E+01 Qxc -0.3926239E+01 3,-1 92 3 +1 -0.959418 1.298166 2.136193 Rho 0.2969973E-01 |GRAD(Rho)| 0.2082383E-15 GRAD(Rho)x 0.6409803E-16 GRAD(Rho)y 0.1201057E-15 GRAD(Rho)z 0.1575730E-15 Laplacian 0.1181927E+00 (-1/4)Del**2(Rho)) -0.2954819E-01 Diamond 0.1901815E-01 Metallicity 0.1660644E+01 Ellipticity -0.3939293E+01 Gb(Abramov) 0.2787696E-01 Vb(Abramov) -0.2620573E-01 Hb(Abramov) 0.1671227E-02 Ex_ueg -0.6792897E-02 Ec_ueg -0.1328129E-02 Delta_ex -0.7648931E-02 Delta_ec 0.1916228E-02 Delta_et -0.1764066E-01 Pxc 0.5114636E+01 Qxc -0.3991659E+01 3,+1 93 3 -1 -0.795869 1.846827 3.038714 Rho 0.1521665E+00 |GRAD(Rho)| 0.3306913E-15 GRAD(Rho)x 0.1956443E-15 GRAD(Rho)y 0.2563325E-15 GRAD(Rho)z 0.7330562E-16 Laplacian 0.5889757E+00 (-1/4)Del**2(Rho)) -0.1472439E+00 Diamond 0.1225277E+01 Metallicity 0.5074357E+01 Ellipticity 0.2801852E-01 Gb(Abramov) 0.2226907E+00 Vb(Abramov) -0.2981374E+00 Hb(Abramov) -0.7544674E-01 Ex_ueg -0.5999899E-01 Ec_ueg -0.8582347E-02 Delta_ex -0.6358133E-01 Delta_ec 0.1508204E-01 Delta_et -0.2016204E+00 Pxc 0.6990976E+01 Qxc -0.4215698E+01 3,-1 94 3 -1 -0.149080 2.849682 -3.219273 Rho 0.2461928E+00 |GRAD(Rho)| 0.8126923E-15 GRAD(Rho)x 0.3058805E-16 GRAD(Rho)y 0.8119590E-15 GRAD(Rho)z -0.1599198E-16 Laplacian 0.9032511E+00 (-1/4)Del**2(Rho)) -0.2258128E+00 Diamond 0.3282341E+01 Metallicity 0.7377859E+01 Ellipticity 0.2799099E-01 Gb(Abramov) 0.4282110E+00 Vb(Abramov) -0.6306092E+00 Hb(Abramov) -0.2023982E+00 Ex_ueg -0.1139600E+00 Ec_ueg -0.1486826E-01 Delta_ex -0.1098006E+00 Delta_ec 0.1969515E-01 Delta_et -0.2725350E+00 Pxc 0.7664648E+01 Qxc -0.5575007E+01 3,-1 95 3 -1 0.141694 2.993290 3.441548 Rho 0.2550436E+00 |GRAD(Rho)| 0.1990123E-15 GRAD(Rho)x -0.6667843E-17 GRAD(Rho)y -0.1987343E-15 GRAD(Rho)z 0.8131516E-17 Laplacian 0.9196054E+00 (-1/4)Del**2(Rho)) -0.2299014E+00 Diamond 0.3486958E+01 Metallicity 0.7686034E+01 Ellipticity 0.1996472E-02 Gb(Abramov) 0.4477725E+00 Vb(Abramov) -0.6656437E+00 Hb(Abramov) -0.2178712E+00 Ex_ueg -0.1194550E+00 Ec_ueg -0.1548523E-01 Delta_ex -0.1128306E+00 Delta_ec 0.1983774E-01 Delta_et -0.2746975E+00 Pxc 0.7714126E+01 Qxc -0.5687675E+01 3,-1 96 3 -1 1.526111 -1.712354 0.404630 Rho 0.5591887E-01 |GRAD(Rho)| 0.1781699E-15 GRAD(Rho)x 0.1569912E-15 GRAD(Rho)y -0.6960663E-16 GRAD(Rho)z 0.4746773E-16 Laplacian 0.2111146E+00 (-1/4)Del**2(Rho)) -0.5277864E-01 Diamond 0.1234860E+00 Metallicity 0.2669063E+01 Ellipticity 0.2076689E-01 Gb(Abramov) 0.5866402E-01 Vb(Abramov) -0.6454939E-01 Hb(Abramov) -0.5885376E-02 Ex_ueg -0.1579294E-01 Ec_ueg -0.2744568E-02 Delta_ex -0.1783453E-01 Delta_ec 0.6211191E-02 Delta_et -0.6739079E-01 Pxc 0.5754253E+01 Qxc -0.2871355E+01 3,-1 97 3 +1 1.541642 -0.538503 -0.609180 Rho 0.1038150E-01 |GRAD(Rho)| 0.6442354E-13 GRAD(Rho)x 0.5089625E-13 GRAD(Rho)y -0.1952754E-13 GRAD(Rho)z -0.3433131E-13 Laplacian 0.4494349E-01 (-1/4)Del**2(Rho)) -0.1123587E-01 Diamond 0.1613565E-02 Metallicity 0.7574956E+00 Ellipticity -0.1439453E+01 Gb(Abramov) 0.8909102E-02 Vb(Abramov) -0.6582332E-02 Hb(Abramov) 0.2326770E-02 Ex_ueg -0.1672625E-02 Ec_ueg -0.3853787E-03 Delta_ex -0.2174781E-02 Delta_ec 0.6690253E-03 Delta_et -0.4770275E-02 Pxc 0.4340213E+01 Qxc -0.3250671E+01 3,+1 98 3 -1 1.121855 -1.814493 3.247798 Rho 0.2012935E+00 |GRAD(Rho)| 0.7988915E-15 GRAD(Rho)x 0.7853961E-15 GRAD(Rho)y 0.7329207E-16 GRAD(Rho)z 0.1265264E-15 Laplacian 0.7548168E+00 (-1/4)Del**2(Rho)) -0.1887042E+00 Diamond 0.2196972E+01 Metallicity 0.6311818E+01 Ellipticity 0.5528869E-01 Gb(Abramov) 0.3243139E+00 Vb(Abramov) -0.4599236E+00 Hb(Abramov) -0.1356097E+00 Ex_ueg -0.8712806E-01 Ec_ueg -0.1180462E-01 Delta_ex -0.8738853E-01 Delta_ec 0.1796956E-01 Delta_et -0.2479882E+00 Pxc 0.7380842E+01 Qxc -0.4863142E+01 3,-1 99 3 +1 1.442143 -1.030501 2.184254 Rho 0.2000403E-01 |GRAD(Rho)| 0.1164072E-14 GRAD(Rho)x 0.3339659E-16 GRAD(Rho)y 0.1065188E-14 GRAD(Rho)z 0.4683198E-15 Laplacian 0.6961300E-01 (-1/4)Del**2(Rho)) -0.1740325E-01 Diamond 0.5670992E-02 Metallicity 0.1459213E+01 Ellipticity -0.2307029E+01 Gb(Abramov) 0.1583468E-01 Vb(Abramov) -0.1426610E-01 Hb(Abramov) 0.1568575E-02 Ex_ueg -0.4010592E-02 Ec_ueg -0.8406239E-03 Delta_ex -0.3930579E-02 Delta_ec 0.9125486E-03 Delta_et -0.7720820E-02 Pxc 0.4770970E+01 Qxc -0.4307254E+01 3,+1 100 3 -1 1.857341 -0.461785 1.608052 Rho 0.3587692E-01 |GRAD(Rho)| 0.6989654E-16 GRAD(Rho)x 0.4029262E-16 GRAD(Rho)y 0.2916774E-16 GRAD(Rho)z 0.4910472E-16 Laplacian 0.1352620E+00 (-1/4)Del**2(Rho)) -0.3381549E-01 Diamond 0.4143776E-01 Metallicity 0.1988212E+01 Ellipticity 0.1459798E+00 Gb(Abramov) 0.3374905E-01 Vb(Abramov) -0.3368262E-01 Hb(Abramov) 0.6643516E-04 Ex_ueg -0.8739205E-02 Ec_ueg -0.1650543E-02 Delta_ex -0.1010207E-01 Delta_ec 0.3772577E-02 Delta_et -0.3638984E-01 Pxc 0.5294746E+01 Qxc -0.2677762E+01 3,-1 101 3 -1 -3.013543 3.451413 0.161871 Rho 0.2544089E+00 |GRAD(Rho)| 0.1842222E-13 GRAD(Rho)x 0.1266316E-13 GRAD(Rho)y -0.1274339E-13 GRAD(Rho)z 0.4077847E-14 Laplacian 0.9217397E+00 (-1/4)Del**2(Rho)) -0.2304349E+00 Diamond 0.3479467E+01 Metallicity 0.7636457E+01 Ellipticity 0.7141868E-02 Gb(Abramov) 0.4469077E+00 Vb(Abramov) -0.6633804E+00 Hb(Abramov) -0.2164728E+00 Ex_ueg -0.1190588E+00 Ec_ueg -0.1544084E-01 Delta_ex -0.1129932E+00 Delta_ec 0.1985403E-01 Delta_et -0.2746981E+00 Pxc 0.7710641E+01 Qxc -0.5691196E+01 3,-1 102 3 -1 0.661724 -1.591050 1.851316 Rho 0.3573078E-01 |GRAD(Rho)| 0.1412757E-13 GRAD(Rho)x -0.3055351E-15 GRAD(Rho)y -0.7606934E-14 GRAD(Rho)z 0.1190081E-13 Laplacian 0.1338990E+00 (-1/4)Del**2(Rho)) -0.3347476E-01 Diamond 0.4072601E-01 Metallicity 0.1994833E+01 Ellipticity 0.1030126E+00 Gb(Abramov) 0.3344593E-01 Vb(Abramov) -0.3341711E-01 Hb(Abramov) 0.2882564E-04 Ex_ueg -0.8691774E-02 Ec_ueg -0.1642823E-02 Delta_ex -0.9985591E-02 Delta_ec 0.3726596E-02 Delta_et -0.3590650E-01 Pxc 0.5290756E+01 Qxc -0.2679548E+01 3,-1 103 3 -1 0.207466 -2.975850 3.546742 Rho 0.2549875E+00 |GRAD(Rho)| 0.4689317E-13 GRAD(Rho)x 0.3250793E-13 GRAD(Rho)y 0.3377713E-13 GRAD(Rho)z 0.1144484E-14 Laplacian 0.9217849E+00 (-1/4)Del**2(Rho)) -0.2304462E+00 Diamond 0.3491268E+01 Metallicity 0.7665051E+01 Ellipticity 0.4548021E-02 Gb(Abramov) 0.4480278E+00 Vb(Abramov) -0.6656094E+00 Hb(Abramov) -0.2175816E+00 Ex_ueg -0.1194200E+00 Ec_ueg -0.1548130E-01 Delta_ex -0.1130766E+00 Delta_ec 0.1985955E-01 Delta_et -0.2748714E+00 Pxc 0.7713818E+01 Qxc -0.5693814E+01 3,-1 104 3 -1 -0.439206 -1.793599 2.820005 Rho 0.1591439E+00 |GRAD(Rho)| 0.1517041E-14 GRAD(Rho)x 0.1522220E-15 GRAD(Rho)y -0.1457412E-14 GRAD(Rho)z -0.3926760E-15 Laplacian 0.6845937E+00 (-1/4)Del**2(Rho)) -0.1711484E+00 Diamond 0.1482761E+01 Metallicity 0.4704322E+01 Ellipticity 0.1931110E-01 Gb(Abramov) 0.2482885E+00 Vb(Abramov) -0.3254286E+00 Hb(Abramov) -0.7714007E-01 Ex_ueg -0.6369497E-01 Ec_ueg -0.9031403E-02 Delta_ex -0.7453821E-01 Delta_ec 0.1700305E-01 Delta_et -0.2278664E+00 Pxc 0.7052611E+01 Qxc -0.4383814E+01 3,-1 105 3 -1 2.787705 -2.005738 0.701931 Rho 0.6571468E-01 |GRAD(Rho)| 0.1593925E-13 GRAD(Rho)x 0.1158823E-13 GRAD(Rho)y 0.1017648E-13 GRAD(Rho)z -0.4026419E-14 Laplacian 0.2588410E+00 (-1/4)Del**2(Rho)) -0.6471024E-01 Diamond 0.1895111E+00 Metallicity 0.2848946E+01 Ellipticity 0.1553593E-01 Gb(Abramov) 0.7386615E-01 Vb(Abramov) -0.8302206E-01 Hb(Abramov) -0.9155912E-02 Ex_ueg -0.1958551E-01 Ec_ueg -0.3300360E-02 Delta_ex -0.2281681E-01 Delta_ec 0.7656371E-02 Delta_et -0.8654214E-01 Pxc 0.5934355E+01 Qxc -0.2980108E+01 3,-1 106 3 -1 -2.940149 0.812417 1.784625 Rho 0.1235682E+00 |GRAD(Rho)| 0.3902916E-15 GRAD(Rho)x -0.3666636E-15 GRAD(Rho)y -0.2035590E-16 GRAD(Rho)z -0.1321778E-15 Laplacian 0.4768234E+00 (-1/4)Del**2(Rho)) -0.1192058E+00 Diamond 0.7773354E+00 Metallicity 0.4430302E+01 Ellipticity 0.1261413E-01 Gb(Abramov) 0.1674902E+00 Vb(Abramov) -0.2157746E+00 Hb(Abramov) -0.4828438E-01 Ex_ueg -0.4545628E-01 Ec_ueg -0.6773648E-02 Delta_ex -0.4900614E-01 Delta_ec 0.1295068E-01 Delta_et -0.1677672E+00 Pxc 0.6710753E+01 Qxc -0.3784059E+01 3,-1 107 3 -1 0.345551 0.348918 -0.375815 Rho 0.1826889E+00 |GRAD(Rho)| 0.1321810E-14 GRAD(Rho)x -0.7412027E-15 GRAD(Rho)y -0.8417922E-15 GRAD(Rho)z 0.6994190E-15 Laplacian 0.5375958E+00 (-1/4)Del**2(Rho)) -0.1343990E+00 Diamond 0.1540261E+01 Metallicity 0.7539527E+01 Ellipticity 0.1371169E-01 Gb(Abramov) 0.2584834E+00 Vb(Abramov) -0.3825678E+00 Hb(Abramov) -0.1240844E+00 Ex_ueg -0.7655987E-01 Ec_ueg -0.1056798E-01 Delta_ex -0.6186120E-01 Delta_ec 0.1515299E-01 Delta_et -0.2132463E+00 Pxc 0.7244514E+01 Qxc -0.4082442E+01 3,-1 108 3 +1 1.375290 0.981956 -2.050180 Rho 0.2798761E-01 |GRAD(Rho)| 0.6444309E-16 GRAD(Rho)x 0.9972403E-17 GRAD(Rho)y 0.4593127E-17 GRAD(Rho)z -0.6350091E-16 Laplacian 0.1109391E+00 (-1/4)Del**2(Rho)) -0.2773478E-01 Diamond 0.1745098E-01 Metallicity 0.1602525E+01 Ellipticity -0.5678271E+01 Gb(Abramov) 0.2589746E-01 Vb(Abramov) -0.2406015E-01 Hb(Abramov) 0.1837312E-02 Ex_ueg -0.6275854E-02 Ec_ueg -0.1240281E-02 Delta_ex -0.7158577E-02 Delta_ec 0.1966078E-02 Delta_et -0.1782389E-01 Pxc 0.5060026E+01 Qxc -0.3641043E+01 3,+1 109 3 -1 3.006566 3.498076 0.099930 Rho 0.2524533E+00 |GRAD(Rho)| 0.1496496E-14 GRAD(Rho)x -0.7293428E-15 GRAD(Rho)y -0.1184816E-14 GRAD(Rho)z -0.5511542E-15 Laplacian 0.9069963E+00 (-1/4)Del**2(Rho)) -0.2267491E+00 Diamond 0.3402039E+01 Metallicity 0.7661425E+01 Ellipticity 0.1325526E-01 Gb(Abramov) 0.4407029E+00 Vb(Abramov) -0.6546567E+00 Hb(Abramov) -0.2139538E+00 Ex_ueg -0.1178401E+00 Ec_ueg -0.1530422E-01 Delta_ex -0.1110096E+00 Delta_ec 0.1967053E-01 Delta_et -0.2725443E+00 Pxc 0.7699845E+01 Qxc -0.5643445E+01 3,-1 110 3 -1 3.517683 0.114713 2.984890 Rho 0.2514009E+00 |GRAD(Rho)| 0.1434982E-15 GRAD(Rho)x -0.1037581E-15 GRAD(Rho)y 0.2439455E-17 GRAD(Rho)z 0.9909608E-16 Laplacian 0.9033176E+00 (-1/4)Del**2(Rho)) -0.2258294E+00 Diamond 0.3371068E+01 Metallicity 0.7639251E+01 Ellipticity 0.9750247E-02 Gb(Abramov) 0.4380808E+00 Vb(Abramov) -0.6503323E+00 Hb(Abramov) -0.2122514E+00 Ex_ueg -0.1171856E+00 Ec_ueg -0.1523078E-01 Delta_ex -0.1104372E+00 Delta_ec 0.1961414E-01 Delta_et -0.2717342E+00 Pxc 0.7693996E+01 Qxc -0.5630489E+01 3,-1 111 3 -1 -1.654888 0.447112 1.611227 Rho 0.5329690E-01 |GRAD(Rho)| 0.9911924E-16 GRAD(Rho)x 0.8721009E-16 GRAD(Rho)y 0.2375567E-16 GRAD(Rho)z -0.4067791E-16 Laplacian 0.2027773E+00 (-1/4)Del**2(Rho)) -0.5069432E-01 Diamond 0.1101825E+00 Metallicity 0.2565058E+01 Ellipticity 0.2420637E-01 Gb(Abramov) 0.5546852E-01 Vb(Abramov) -0.6024272E-01 Hb(Abramov) -0.4774204E-02 Ex_ueg -0.1481339E-01 Ec_ueg -0.2597909E-02 Delta_ex -0.1688575E-01 Delta_ec 0.5902441E-02 Delta_et -0.6323445E-01 Pxc 0.5702042E+01 Qxc -0.2860808E+01 3,-1 112 3 -1 -1.973505 0.743435 2.851240 Rho 0.1309172E+00 |GRAD(Rho)| 0.1463685E-15 GRAD(Rho)x -0.2131135E-16 GRAD(Rho)y -0.1407565E-15 GRAD(Rho)z -0.3401684E-16 Laplacian 0.5283664E+00 (-1/4)Del**2(Rho)) -0.1320916E+00 Diamond 0.9129584E+00 Metallicity 0.4402228E+01 Ellipticity 0.4196018E-01 Gb(Abramov) 0.1849773E+00 Vb(Abramov) -0.2378630E+00 Hb(Abramov) -0.5288568E-01 Ex_ueg -0.4909614E-01 Ec_ueg -0.7233375E-02 Delta_ex -0.5493585E-01 Delta_ec 0.1393661E-01 Delta_et -0.1819141E+00 Pxc 0.6787446E+01 Qxc -0.3941838E+01 3,-1 113 3 -1 0.361907 -0.383150 0.336976 Rho 0.1821400E+00 |GRAD(Rho)| 0.3550613E-15 GRAD(Rho)x -0.1832169E-16 GRAD(Rho)y 0.1723443E-15 GRAD(Rho)z -0.3098875E-15 Laplacian 0.5325690E+00 (-1/4)Del**2(Rho)) -0.1331423E+00 Diamond 0.1519924E+01 Metallicity 0.7572619E+01 Ellipticity 0.1489712E-01 Gb(Abramov) 0.2568008E+00 Vb(Abramov) -0.3804593E+00 Hb(Abramov) -0.1236585E+00 Ex_ueg -0.7625333E-01 Ec_ueg -0.1053179E-01 Delta_ex -0.6123439E-01 Delta_ec 0.1501648E-01 Delta_et -0.2112175E+00 Pxc 0.7240299E+01 Qxc -0.4077811E+01 3,-1 114 3 -1 1.719818 2.948084 0.687736 Rho 0.1564521E+00 |GRAD(Rho)| 0.5347139E-15 GRAD(Rho)x -0.2622956E-15 GRAD(Rho)y -0.5189263E-16 GRAD(Rho)z 0.4630627E-15 Laplacian 0.6566891E+00 (-1/4)Del**2(Rho)) -0.1641723E+00 Diamond 0.1409526E+01 Metallicity 0.4766751E+01 Ellipticity 0.1835413E-01 Gb(Abramov) 0.2398762E+00 Vb(Abramov) -0.3155802E+00 Hb(Abramov) -0.7570396E-01 Ex_ueg -0.6226256E-01 Ec_ueg -0.8857814E-02 Delta_ex -0.7134951E-01 Delta_ec 0.1665035E-01 Delta_et -0.2233168E+00 Pxc 0.7029112E+01 Qxc -0.4285166E+01 3,-1 115 3 -1 2.238846 -0.737572 2.987684 Rho 0.9531510E-01 |GRAD(Rho)| 0.7266177E-13 GRAD(Rho)x -0.3890034E-13 GRAD(Rho)y -0.4594209E-13 GRAD(Rho)z 0.4069179E-13 Laplacian 0.3843598E+00 (-1/4)Del**2(Rho)) -0.9608994E-01 Diamond 0.4550142E+00 Metallicity 0.3565700E+01 Ellipticity 0.2852540E-01 Gb(Abramov) 0.1211646E+00 Vb(Abramov) -0.1462393E+00 Hb(Abramov) -0.2507467E-01 Ex_ueg -0.3215639E-01 Ec_ueg -0.5042142E-02 Delta_ex -0.3711269E-01 Delta_ec 0.1095715E-01 Delta_et -0.1349425E+00 Pxc 0.6377526E+01 Qxc -0.3387076E+01 3,-1 116 3 -1 2.769069 -0.474513 -1.811016 Rho 0.1688829E+00 |GRAD(Rho)| 0.1574884E-13 GRAD(Rho)x -0.1022253E-13 GRAD(Rho)y -0.1409924E-14 GRAD(Rho)z 0.1189698E-13 Laplacian 0.7247010E+00 (-1/4)Del**2(Rho)) -0.1811753E+00 Diamond 0.1673988E+01 Metallicity 0.4906407E+01 Ellipticity 0.2698297E-01 Gb(Abramov) 0.2689368E+00 Vb(Abramov) -0.3566983E+00 Hb(Abramov) -0.8776152E-01 Ex_ueg -0.6894443E-01 Ec_ueg -0.9663053E-02 Delta_ex -0.7998129E-01 Delta_ec 0.1754991E-01 Delta_et -0.2364086E+00 Pxc 0.7134850E+01 Qxc -0.4557363E+01 3,-1 117 3 -1 2.937429 0.691364 1.713046 Rho 0.1742028E+00 |GRAD(Rho)| 0.2793255E-15 GRAD(Rho)x 0.1148712E-15 GRAD(Rho)y 0.2545436E-15 GRAD(Rho)z -0.5908902E-17 Laplacian 0.7277855E+00 (-1/4)Del**2(Rho)) -0.1819464E+00 Diamond 0.1762005E+01 Metallicity 0.5144797E+01 Ellipticity 0.2230685E-01 Gb(Abramov) 0.2773105E+00 Vb(Abramov) -0.3726746E+00 Hb(Abramov) -0.9536408E-01 Ex_ueg -0.7185526E-01 Ec_ueg -0.1001045E-01 Delta_ex -0.8108874E-01 Delta_ec 0.1773149E-01 Delta_et -0.2403916E+00 Pxc 0.7178027E+01 Qxc -0.4573148E+01 3,-1 118 3 -1 3.118381 -0.812345 1.850827 Rho 0.2019885E+00 |GRAD(Rho)| 0.3509294E-14 GRAD(Rho)x -0.5394990E-15 GRAD(Rho)y 0.2783039E-14 GRAD(Rho)z 0.2068522E-14 Laplacian 0.7604979E+00 (-1/4)Del**2(Rho)) -0.1901245E+00 Diamond 0.2199487E+01 Metallicity 0.6300759E+01 Ellipticity 0.5250001E-01 Gb(Abramov) 0.3264044E+00 Vb(Abramov) -0.4626843E+00 Hb(Abramov) -0.1362799E+00 Ex_ueg -0.8752939E-01 Ec_ueg -0.1185120E-01 Delta_ex -0.8796812E-01 Delta_ec 0.1781026E-01 Delta_et -0.2449068E+00 Pxc 0.7385701E+01 Qxc -0.4939182E+01 3,-1 119 3 -1 -3.819776 -1.516134 1.124554 Rho 0.3316742E+00 |GRAD(Rho)| 0.6545088E-12 GRAD(Rho)x 0.2249436E-12 GRAD(Rho)y 0.5219329E-12 GRAD(Rho)z 0.3246047E-12 Laplacian -0.1769577E+01 (-1/4)Del**2(Rho)) 0.4423943E+00 Diamond 0.6328362E+01 Metallicity -0.6188658E+01 Ellipticity 0.3708891E-02 Gb(Abramov) 0.1613750E+00 Vb(Abramov) -0.7651442E+00 Hb(Abramov) -0.6037692E+00 Ex_ueg -0.1695641E+00 Ec_ueg -0.2100732E-01 Delta_ex 0.1791552E+00 Delta_ec 0.6095307E-01 Delta_et -0.1471257E+01 Pxc 0.8071667E+01 Qxc 0.2939231E+01 3,-1 120 3 +1 2.148745 -1.372164 0.953096 Rho 0.2641971E-01 |GRAD(Rho)| 0.1947636E-13 GRAD(Rho)x 0.2613372E-14 GRAD(Rho)y -0.1542438E-13 GRAD(Rho)z -0.1160118E-13 Laplacian 0.1020837E+00 (-1/4)Del**2(Rho)) -0.2552092E-01 Diamond 0.1340828E-01 Metallicity 0.1581989E+01 Ellipticity -0.2923004E+01 Gb(Abramov) 0.2374292E-01 Vb(Abramov) -0.2196491E-01 Hb(Abramov) 0.1778005E-02 Ex_ueg -0.5811510E-02 Ec_ueg -0.1160456E-02 Delta_ex -0.6342872E-02 Delta_ec 0.1552472E-02 Delta_et -0.1392399E-01 Pxc 0.5007952E+01 Qxc -0.4085660E+01 3,+1 121 3 -1 2.438503 -1.864873 -0.750143 Rho 0.1231680E+00 |GRAD(Rho)| 0.1900484E-12 GRAD(Rho)x -0.4872012E-13 GRAD(Rho)y -0.1363608E-12 GRAD(Rho)z 0.1230873E-12 Laplacian 0.5279865E+00 (-1/4)Del**2(Rho)) -0.1319966E+00 Diamond 0.8654504E+00 Metallicity 0.3979424E+01 Ellipticity 0.2549388E-01 Gb(Abramov) 0.1755429E+00 Vb(Abramov) -0.2190891E+00 Hb(Abramov) -0.4354622E-01 Ex_ueg -0.4526012E-01 Ec_ueg -0.6748721E-02 Delta_ex -0.5432696E-01 Delta_ec 0.1453749E-01 Delta_et -0.1885296E+00 Pxc 0.6706473E+01 Qxc -0.3737025E+01 3,-1 122 3 -1 3.233416 1.086162 -1.804430 Rho 0.1953373E+00 |GRAD(Rho)| 0.1523733E-15 GRAD(Rho)x -0.7901123E-16 GRAD(Rho)y 0.9421717E-16 GRAD(Rho)z -0.8998878E-16 Laplacian 0.7379343E+00 (-1/4)Del**2(Rho)) -0.1844836E+00 Diamond 0.2069839E+01 Metallicity 0.6140974E+01 Ellipticity 0.5485903E-01 Gb(Abramov) 0.3118072E+00 Vb(Abramov) -0.4391308E+00 Hb(Abramov) -0.1273236E+00 Ex_ueg -0.8370766E-01 Ec_ueg -0.1140659E-01 Delta_ex -0.8477114E-01 Delta_ec 0.1768774E-01 Delta_et -0.2433689E+00 Pxc 0.7338533E+01 Qxc -0.4792648E+01 3,-1 123 3 -1 -0.393963 -0.401588 -0.400419 Rho 0.2363172E+00 |GRAD(Rho)| 0.9612658E-12 GRAD(Rho)x 0.4451885E-12 GRAD(Rho)y 0.6077633E-12 GRAD(Rho)z 0.5970451E-12 Laplacian 0.1142844E+01 (-1/4)Del**2(Rho)) -0.2857110E+00 Diamond 0.4052724E+01 Metallicity 0.5446513E+01 Ellipticity 0.1858100E-02 Gb(Abramov) 0.4498288E+00 Vb(Abramov) -0.6139466E+00 Hb(Abramov) -0.1641178E+00 Ex_ueg -0.1079060E+00 Ec_ueg -0.1418491E-01 Delta_ex -0.1379865E+00 Delta_ec 0.2618994E-01 Delta_et -0.3661586E+00 Pxc 0.7607100E+01 Qxc -0.5268682E+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 59 102 104 98 56 103 86 54 53 46 94 80 82 55 95 79 83 93 48 96 121 84 105 85 109 61 64 114 66 65 101 73 72 43 74 111 68 91 106 112 70 100 110 117 88 118 115 89 116 90 122 87 113 71 77 59 123 107 76 119 1 1 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 13 14 14 14 14 15 16 17 13 24 33 39 41 5 15 23 25 26 34 40 16 21 22 27 35 38 13 18 28 29 39 8 15 20 27 31 40 9 16 25 32 38 16 17 24 32 35 37 13 19 20 22 29 33 15 18 30 31 34 36 17 23 28 36 36 36 42 2.527201 1.882406 1.807815 1.847433 1.720649 1.734737 2.337533 1.734124 1.985846 1.734508 2.025479 2.274987 2.481142 1.721164 1.831180 1.939178 1.919359 2.103446 2.336446 1.981129 1.734545 2.260094 2.033965 1.725025 2.517898 2.016253 1.892459 2.070684 1.808850 1.721537 2.507535 1.858457 1.870938 1.809061 2.358031 1.904845 1.950867 1.999911 1.978031 1.711520 2.523144 1.726615 1.851806 2.053927 1.810420 2.096577 2.518090 1.859432 1.722236 1.818889 1.852356 1.605500 2.957227 3.056365 3.060410 1.484060 1.604294 1.605281 0.980133 2.528400 1.882571 1.808162 1.847926 1.720663 1.734752 2.338584 1.734131 1.986086 1.734522 2.026370 2.275561 2.482078 1.721171 1.831622 1.939522 1.919947 2.104469 2.337455 1.981358 1.734554 2.260710 2.034857 1.725033 2.518768 2.016554 1.892896 2.071547 1.809321 1.721549 2.508604 1.858619 1.871413 1.809393 2.359426 1.905814 1.951073 2.000832 1.978845 1.711537 2.523978 1.726626 1.852181 2.054193 1.810864 2.097487 2.519187 1.859578 1.722246 1.819294 1.852841 1.605540 2.962915 3.104312 3.106184 1.484061 1.604334 1.605331 0.980382 29 26 24 25 24 22 28 22 23 21 27 27 29 22 24 26 23 25 27 23 21 27 24 20 30 25 23 25 22 23 29 23 23 23 27 23 23 24 26 21 29 22 22 24 22 25 29 22 23 23 22 21 33 33 33 21 21 21 20 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 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 P O O O O O H 2.5593 -0.7484 2.3922 2.5235 2.3934 2.4871 2.5638 -0.7340 -0.7269 2.5568 2.4803 2.5588 -1.0710 -0.8212 -1.0718 -1.0813 -0.6901 -0.9968 -0.7399 -0.9572 -0.7196 -0.9326 -0.7162 -0.9884 -0.9953 -0.7480 -0.9588 -0.7164 -0.9126 -0.7309 -0.9240 -0.9529 -0.9125 -0.9650 -0.9591 2.1303 -0.6854 -0.9110 -0.9597 -0.9041 -0.7240 0.3098 2.0669 1.9708 2.1305 2.0855 2.1294 2.0959 2.0638 1.9746 1.9783 2.1013 2.0959 2.0648 1.8963 1.9199 1.8963 1.8941 1.8870 1.9291 1.9737 1.9362 1.9776 1.9409 1.9702 1.9295 1.9295 1.9710 1.9348 1.9703 1.9549 1.9780 1.9540 1.9487 1.9565 1.9481 1.9473 2.5612 1.9819 1.9572 1.9485 1.9553 1.9791 0.5901 6.0792 4.7409 6.1008 6.0824 6.1002 6.0855 6.0758 4.7210 4.7092 6.0967 6.0846 6.0804 5.1365 4.8571 5.1370 5.1494 4.7696 5.0380 4.7281 4.9896 4.7029 4.9589 4.7085 5.0300 5.0361 4.7403 4.9917 4.7087 4.9251 4.7136 4.9314 4.9686 4.9169 4.9810 4.9794 7.4870 4.6620 4.9152 4.9751 4.9163 4.7053 0.1002 3.2675 0.0367 3.3491 3.2799 3.3496 3.3030 3.2694 0.0384 0.0394 3.2164 3.3110 3.2687 0.0381 0.0441 0.0385 0.0378 0.0334 0.0297 0.0381 0.0315 0.0391 0.0328 0.0375 0.0289 0.0296 0.0367 0.0323 0.0374 0.0326 0.0393 0.0387 0.0356 0.0392 0.0359 0.0324 0.8216 0.0415 0.0385 0.0360 0.0325 0.0396 0.0000 14.0272 0.0000 14.0273 14.0287 14.0274 14.0285 14.0273 0.0000 0.0000 14.0289 14.0283 14.0274 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 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 P O O O O O H 2.482925 -0.782586 2.481849 2.517061 2.482517 2.506053 2.483047 -0.758446 -0.746924 2.554285 2.495743 2.481217 -1.044319 -0.903921 -1.044578 -1.050723 -0.522972 -0.951550 -0.765911 -0.938044 -0.740395 -0.915817 -0.768807 -0.944383 -0.950064 -0.782064 -0.934673 -0.769477 -0.910993 -0.750978 -0.883049 -0.903392 -0.873114 -0.910086 -0.919594 1.971649 -0.696936 -0.874013 -0.906847 -0.904642 -0.742689 0.135641 1.960481 -0.664577 1.950822 1.953227 1.950631 1.948629 1.960280 -0.634096 -0.613018 1.971141 1.943268 1.958387 -0.794733 -0.805031 -0.795289 -0.795930 -0.693586 -0.704237 -0.640615 -0.708612 -0.614180 -0.697563 -0.658022 -0.689355 -0.702611 -0.664239 -0.697458 -0.658745 -0.755573 -0.617638 -0.719468 -0.714503 -0.712940 -0.726266 -0.731686 1.572633 -0.566759 -0.719087 -0.722956 -0.751341 -0.608557 0.409172 2.070766 -0.649444 2.028026 2.038904 2.026826 2.033755 2.069306 -0.607231 -0.605928 2.111044 2.025100 2.064288 -0.834643 -0.794177 -0.835780 -0.847582 -0.680838 -0.796475 -0.614821 -0.783865 -0.583569 -0.762720 -0.655400 -0.807246 -0.796666 -0.649967 -0.773165 -0.656946 -0.800549 -0.608873 -0.742105 -0.773440 -0.734372 -0.774902 -0.795419 1.564871 -0.564820 -0.741601 -0.770567 -0.794502 -0.600432 0.405160 -13.82159123 -6.75397018 0.61230477 15.39569467 18.05943145 20.96642134 -10.92639620 -13.11523296 6.48879863 -4.94419849 -319.7494 312.6203 -40.9653 -302.4661 -6.0392 -356.5996 Mar11-2024 02:12:49 Nodes: 1 Procs: 1 Mar11-2024 02:12:50 Nodes: 1 Procs: 1 0 Mar11-2024 02:12:50 Nodes: 1 Procs: 1 Mar11-2024 02:12:50 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Mar11-2024 02:12:51 Nodes: 1 Procs: 1 Mar11-2024 02:12:51 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar11-2024 02:12:52 Nodes: 1 Procs: 1 Mar11-2024 02:12:53 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar11-2024 02:12:55 Nodes: 1 Procs: 24 *** (NO TITLE) *** -2 -12.36674678 -12.83813446 -12.58262142 -13.01193285 -13.05723906 -13.07189753 -13.08048610 -13.08984268 -13.09482318 -13.09811546 -13.10005385 -13.10118932 -13.10179871 -13.10238461 -13.10291310 -13.10330883 -13.10383045 -13.10400337 -13.10428783 -13.10441736 -13.10448389 -13.10452894 -13.10459108 -13.10464162 -13.10466591 -13.10472742 -13.10475369 -13.10477238 -13.10478334 -13.10479191 -13.10479561 GEOMETRY CONVERGED