ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 18:04:25 Arsenic (TZP, 3p frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.02 0.04 7.63 1 2 3 1 2 3 1 2 3 4 2.000 0.000 0.000 3.000 0.000 0.000 10.000 0.000 0.000 0.000 -14.453 3.868 46.848 -5.206 2.716 28.135 -40.711 6.242 57.060 417.392 S S S P P P D D D D D S P P S D P S D D 1 1 1 2 2 2 3 3 3 4 10.00 2.00 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -40.7110 -14.4532 -5.2063 2.7160 3.8682 6.2422 28.1350 46.8475 57.0600 417.3918 1 As 0.0000 2.0000 3.0000 10.0000 0.0000 Jun19-2024 18:04:25 Nodes: 1 Procs: 1 Jun19-2024 18:04:32 Nodes: 1 Procs: 1 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 18:04:40 Arsenic (TZP, 3p frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.81 0.05 4.49 1 2 3 4 5 6 1 2 3 4 1 2 3 1 2 3 2.000 2.000 0.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 3.000 0.000 0.000 14.000 0.000 0.000 -72.755 -5.438 1.149 14.442 84.369 82466.595 -39.462 -0.588 19.371 119.253 -3.592 3.193 26.757 -25.167 53.137 407.274 S S S S S S P P P P D D D F F F S P F S D P S D S P D F S P F S 1 1 1 2 1 2 3 2 4 3 3 2 5 4 3 6 2.00 6.00 14.00 2.00 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -72.7547 -39.4619 -25.1674 -5.4383 -3.5916 -0.5880 1.1490 3.1925 14.4417 19.3711 26.7574 53.1371 84.3692 119.2525 407.2740 82466.5951 1 Ta -0.0000 4.0000 6.0000 3.0000 14.0000 Jun19-2024 18:04:25 Nodes: 1 Procs: 1 Jun19-2024 18:04:32 Nodes: 1 Procs: 1 0 Jun19-2024 18:04:40 Nodes: 1 Procs: 1 Jun19-2024 18:04:45 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 18:04:49 Arsenic (TZP, 3p frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.80 0.05 3.74 1 2 3 4 5 6 1 2 3 4 1 2 3 1 2 3 2.000 2.000 0.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 4.000 0.000 0.000 14.000 0.000 0.000 -78.652 -5.688 1.231 15.256 90.545 82874.614 -43.195 -0.500 20.662 126.921 -4.498 4.055 33.318 -33.668 62.370 473.510 S S S S S S P P P P D D D F F F S P F S D P S D S P D F S P F S 1 1 1 2 1 2 3 2 4 3 3 2 5 4 3 6 2.00 6.00 14.00 2.00 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -78.6522 -43.1946 -33.6680 -5.6882 -4.4976 -0.5002 1.2309 4.0549 15.2562 20.6620 33.3183 62.3697 90.5446 126.9207 473.5096 82874.6143 1 W -0.0000 4.0000 6.0000 4.0000 14.0000 Jun19-2024 18:04:25 Nodes: 1 Procs: 1 Jun19-2024 18:04:32 Nodes: 1 Procs: 1 0 Jun19-2024 18:04:40 Nodes: 1 Procs: 1 Jun19-2024 18:04:45 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun19-2024 18:04:49 Nodes: 1 Procs: 1 Jun19-2024 18:04:53 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 18:04:58 Arsenic (TZP, 3p frozen) c11-6 c11-6 c11-6 c11-6 c11-6 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.69 0.04 2.23 1 2 3 1 2 3 1 2.000 0.000 0.000 4.000 0.000 0.000 0.000 -24.020 24.654 804.880 -9.089 9.585 104.336 29.005 S S S P P P D S P P S D P S 1 1 2 2 1 3 3 2.00 4.00 0.00 0.00 0.00 0.00 0.00 -24.0201 -9.0888 9.5852 24.6539 29.0045 104.3364 804.8804 1 O -0.0000 2.0000 4.0000 0.0000 0.0000 Jun19-2024 18:04:25 Nodes: 1 Procs: 1 Jun19-2024 18:04:32 Nodes: 1 Procs: 1 0 Jun19-2024 18:04:40 Nodes: 1 Procs: 1 Jun19-2024 18:04:45 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun19-2024 18:04:49 Nodes: 1 Procs: 1 Jun19-2024 18:04:53 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun19-2024 18:04:58 Nodes: 1 Procs: 1 Jun19-2024 18:05:00 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 18:05:05 Arsenic (TZP, 3p frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 2213.8945999999987 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0.072168 1.205301 -2.726112 4.616965 1.477760 -0.194869 3.177074 -2.997398 0.433309 4.592968 -1.029745 -1.169647 3.228143 0.868776 2.987439 -1.969052 -2.363294 -2.392178 0.135950 -0.910215 3.088709 0.081546 1.281971 4.982464 -0.143349 -0.546786 1.568838 3.229856 2.268792 -2.144775 -2.036318 2.250343 -2.644937 1.900110 5.323073 1.222639 0.320408 3.324131 1.390104 2.279859 -3.841069 1.264886 -0.265998 -0.395732 -3.620420 2.303796 2.970239 2.622702 -0.342725 -3.548262 -0.461033 1.871265 -5.082145 -1.473456 -0.213671 -2.880926 2.276996 2.229179 0.872173 -3.977100 -0.352510 1.322114 3.175519 1.904604 -1.665498 -5.182980 0.227651 1.026781 3.245719 -0.239851 1.276663 1.671143 3.019417 -2.682393 2.499871 0.458365 -3.434407 -0.849235 -0.147258 3.590706 1.071688 0.520095 -0.036982 -0.007662 -0.258904 1 3 -3 -0.821896 -3.618391 0.476957 Rho 0.3882648E+07 3,-3 2 3 -3 -2.180208 0.299448 3.003748 Rho 0.3882647E+07 3,-3 3 3 -3 2.400059 -2.623919 -0.289819 Rho 0.3882646E+07 3,-3 4 3 -3 0.814345 -2.082108 2.986895 Rho 0.3882647E+07 3,-3 5 3 -3 3.862831 -3.696392 -0.277638 Rho 0.3190555E+03 3,-3 6 3 -3 1.805148 2.296244 4.568115 Rho 0.3192492E+03 3,-3 7 3 -3 -3.546218 3.982975 0.116823 Rho 0.3192741E+03 3,-3 8 3 -3 0.352522 -1.544931 0.443845 Rho 0.3190052E+03 3,-3 9 3 -3 -0.071162 0.085525 -1.901854 Rho 0.3192901E+03 3,-3 10 3 -3 1.094386 1.118526 0.504969 Rho 0.3190315E+03 3,-3 11 3 -3 -1.569188 0.437851 0.517014 Rho 0.3189979E+03 3,-3 12 3 -3 -3.042588 -0.653080 -1.861443 Rho 0.3192391E+03 3,-3 13 3 -3 3.258199 -0.659271 0.072168 Rho 0.3189069E+03 3,-3 14 3 -3 1.205301 -2.726112 4.616965 Rho 0.3190994E+03 3,-3 15 3 -3 1.477760 -0.194869 3.177074 Rho 0.3188358E+03 3,-3 16 3 -3 -2.997398 0.433309 4.592968 Rho 0.3191163E+03 3,-3 17 3 -3 -1.029745 -1.169647 3.228143 Rho 0.3188470E+03 3,-3 18 3 -3 0.868776 2.987439 -1.969052 Rho 0.3192886E+03 3,-3 19 3 -3 -2.363294 -2.392178 0.135950 Rho 0.3187691E+03 3,-3 20 3 -3 -0.910215 3.088709 0.081546 Rho 0.3187692E+03 3,-3 21 3 -3 1.281971 4.982464 -0.143349 Rho 0.3192515E+03 3,-3 22 3 -3 -0.546786 1.568838 3.229856 Rho 0.3188909E+03 3,-3 23 3 -3 2.268792 -2.144775 -2.036318 Rho 0.3190749E+03 3,-3 24 3 -3 2.250343 -2.644937 1.900110 Rho 0.3189187E+03 3,-3 25 3 -3 5.323073 1.222639 0.320408 Rho 0.3192621E+03 3,-3 26 3 -3 3.324131 1.390104 2.279859 Rho 0.3190646E+03 3,-3 27 3 -3 -3.841069 1.264886 -0.265998 Rho 0.3190171E+03 3,-3 28 3 -3 -0.395732 -3.620420 2.303796 Rho 0.3189025E+03 3,-3 29 3 -3 2.970239 2.622702 -0.342725 Rho 0.3189334E+03 3,-3 30 3 -3 -3.548262 -0.461033 1.871265 Rho 0.3188892E+03 3,-3 31 3 -3 -5.082145 -1.473456 -0.213671 Rho 0.3192125E+03 3,-3 32 3 -3 -2.880926 2.276996 2.229179 Rho 0.3190967E+03 3,-3 33 3 -3 0.872173 -3.977100 -0.352510 Rho 0.3188484E+03 3,-3 34 3 -3 1.322114 3.175519 1.904604 Rho 0.3189869E+03 3,-3 35 3 -3 -1.665498 -5.182980 0.227651 Rho 0.3191141E+03 3,-3 36 3 -3 1.026781 3.245719 -0.239851 Rho 0.4361414E+07 3,-3 37 3 -3 1.276663 1.671143 3.019417 Rho 0.4361415E+07 3,-3 38 3 -3 -2.682393 2.499871 0.458365 Rho 0.4361416E+07 3,-3 39 3 -3 -3.434407 -0.849235 -0.147258 Rho 0.4361414E+07 3,-3 40 3 -3 3.590706 1.071688 0.520095 Rho 0.4361416E+07 3,-3 41 3 -3 -0.036982 -0.007662 -0.258904 Rho 0.4276108E+05 3,-3 42 3 -1 -1.574402 -0.301554 -1.704026 Rho 0.8539058E-02 |GRAD(Rho)| 0.1233100E-15 GRAD(Rho)x 0.4958811E-16 GRAD(Rho)y 0.1450849E-16 GRAD(Rho)z 0.1119637E-15 Laplacian 0.3096796E-01 (-1/4)Del**2(Rho)) -0.7741990E-02 Diamond 0.1680251E-02 Metallicity 0.7938111E+00 Ellipticity 0.7107804E+00 Gb(Abramov) 0.6185606E-02 Vb(Abramov) -0.4629223E-02 Hb(Abramov) 0.1556384E-02 Ex_ueg -0.1289036E-02 Ec_ueg -0.3022543E-03 Delta_ex -0.1803159E-02 Delta_ec 0.1133803E-02 Delta_et -0.7166995E-02 Pxc 0.4264741E+01 Qxc -0.1590363E+01 3,-1 43 3 +1 -1.608741 -0.285597 -1.243933 Rho 0.8032426E-02 |GRAD(Rho)| 0.7029211E-15 GRAD(Rho)x 0.1919807E-15 GRAD(Rho)y 0.2970339E-15 GRAD(Rho)z 0.6074638E-15 Laplacian 0.2843670E-01 (-1/4)Del**2(Rho)) -0.7109175E-02 Diamond 0.8641252E-03 Metallicity 0.7806898E+00 Ellipticity -0.2060569E+01 Gb(Abramov) 0.5664460E-02 Vb(Abramov) -0.4219745E-02 Hb(Abramov) 0.1444715E-02 Ex_ueg -0.1188085E-02 Ec_ueg -0.2796573E-03 Delta_ex -0.1361157E-02 Delta_ec 0.5505698E-03 Delta_et -0.3572829E-02 Pxc 0.4248359E+01 Qxc -0.2472270E+01 3,+1 44 3 +3 -1.430339 -1.396968 1.411001 Rho 0.3636488E-02 |GRAD(Rho)| 0.3879135E-15 GRAD(Rho)x -0.3595370E-15 GRAD(Rho)y 0.7665485E-16 GRAD(Rho)z 0.1238306E-15 Laplacian 0.1389952E-01 (-1/4)Del**2(Rho)) -0.3474881E-02 Diamond 0.1001210E-03 Metallicity 0.4263343E+00 Ellipticity -0.2505363E+00 Gb(Abramov) 0.2563497E-02 Vb(Abramov) -0.1652114E-02 Hb(Abramov) 0.9113834E-03 Ex_ueg -0.4130107E-03 Ec_ueg -0.8871567E-04 Delta_ex -0.4929469E-03 Delta_ec 0.1557353E-03 Delta_et -0.8850278E-03 Pxc 0.4655443E+01 Qxc -0.3165286E+01 3,+3 45 3 +1 -0.717446 -0.718520 1.580007 Rho 0.6049521E-02 |GRAD(Rho)| 0.7440575E-11 GRAD(Rho)x -0.3724934E-11 GRAD(Rho)y 0.4909681E-11 GRAD(Rho)z -0.4169180E-11 Laplacian 0.2227045E-01 (-1/4)Del**2(Rho)) -0.5567612E-02 Diamond 0.3674658E-03 Metallicity 0.6214686E+00 Ellipticity -0.1368716E+01 Gb(Abramov) 0.4288424E-02 Vb(Abramov) -0.3009236E-02 Hb(Abramov) 0.1279188E-02 Ex_ueg -0.8141037E-03 Ec_ueg -0.1923539E-03 Delta_ex -0.9306648E-03 Delta_ec 0.3108631E-03 Delta_et -0.1941241E-02 Pxc 0.4232323E+01 Qxc -0.2993809E+01 3,+1 46 3 -1 -2.456588 -0.197746 0.183064 Rho 0.5261832E-01 |GRAD(Rho)| 0.1760947E-11 GRAD(Rho)x 0.1578091E-11 GRAD(Rho)y 0.7348958E-12 GRAD(Rho)z 0.2655018E-12 Laplacian 0.1997267E+00 (-1/4)Del**2(Rho)) -0.4993167E-01 Diamond 0.1070605E+00 Metallicity 0.2549208E+01 Ellipticity 0.3163829E-01 Gb(Abramov) 0.5450215E-01 Vb(Abramov) -0.5907264E-01 Hb(Abramov) -0.4570482E-02 Ex_ueg -0.1456245E-01 Ec_ueg -0.2560108E-02 Delta_ex -0.1659420E-01 Delta_ec 0.5843725E-02 Delta_et -0.6240962E-01 Pxc 0.5688216E+01 Qxc -0.2839662E+01 3,-1 47 3 +3 -0.512104 1.910820 1.430078 Rho 0.3823569E-02 |GRAD(Rho)| 0.3867733E-15 GRAD(Rho)x 0.2021481E-15 GRAD(Rho)y -0.2997357E-15 GRAD(Rho)z 0.1374346E-15 Laplacian 0.1540874E-01 (-1/4)Del**2(Rho)) -0.3852184E-02 Diamond 0.1269066E-03 Metallicity 0.4181137E+00 Ellipticity -0.3808332E+00 Gb(Abramov) 0.2836564E-02 Vb(Abramov) -0.1820945E-02 Hb(Abramov) 0.1015619E-02 Ex_ueg -0.4415809E-03 Ec_ueg -0.9664286E-04 Delta_ex -0.5639657E-03 Delta_ec 0.1919155E-03 Delta_et -0.1082441E-02 Pxc 0.4569204E+01 Qxc -0.2938615E+01 3,+3 48 3 -1 -3.628738 0.258110 -0.193975 Rho 0.8373852E-01 |GRAD(Rho)| 0.1512673E-15 GRAD(Rho)x -0.7035456E-17 GRAD(Rho)y -0.1508871E-15 GRAD(Rho)z 0.8087471E-17 Laplacian 0.3206161E+00 (-1/4)Del**2(Rho)) -0.8015403E-01 Diamond 0.3214953E+00 Metallicity 0.3444847E+01 Ellipticity 0.1829408E-01 Gb(Abramov) 0.9945575E-01 Vb(Abramov) -0.1187575E+00 Hb(Abramov) -0.1930172E-01 Ex_ueg -0.2705736E-01 Ec_ueg -0.4351018E-02 Delta_ex -0.2998846E-01 Delta_ec 0.9276323E-02 Delta_et -0.1110256E+00 Pxc 0.6218627E+01 Qxc -0.3232796E+01 3,-1 49 3 -1 -3.293301 1.826072 0.072617 Rho 0.1859958E+00 |GRAD(Rho)| 0.2464291E-14 GRAD(Rho)x 0.1363493E-14 GRAD(Rho)y 0.1819942E-14 GRAD(Rho)z 0.9494358E-15 Laplacian 0.7007999E+00 (-1/4)Del**2(Rho)) -0.1752000E+00 Diamond 0.1844235E+01 Metallicity 0.5959244E+01 Ellipticity 0.7166059E-01 Gb(Abramov) 0.2908099E+00 Vb(Abramov) -0.4064198E+00 Hb(Abramov) -0.1156099E+00 Ex_ueg -0.7841323E-01 Ec_ueg -0.1078636E-01 Delta_ex -0.7944559E-01 Delta_ec 0.1689777E-01 Delta_et -0.2310224E+00 Pxc 0.7269665E+01 Qxc -0.4701544E+01 3,-1 50 3 +1 -2.320210 0.115010 1.519520 Rho 0.2620848E-01 |GRAD(Rho)| 0.8160999E-16 GRAD(Rho)x 0.4240684E-16 GRAD(Rho)y 0.2946893E-16 GRAD(Rho)z -0.6319362E-16 Laplacian 0.9788702E-01 (-1/4)Del**2(Rho)) -0.2447176E-01 Diamond 0.1150191E-01 Metallicity 0.1627887E+01 Ellipticity -0.2400882E+01 Gb(Abramov) 0.2295405E-01 Vb(Abramov) -0.2143634E-01 Hb(Abramov) 0.1517708E-02 Ex_ueg -0.5749642E-02 Ec_ueg -0.1149750E-02 Delta_ex -0.5945089E-02 Delta_ec 0.1267705E-02 Delta_et -0.1139751E-01 Pxc 0.5000777E+01 Qxc -0.4689647E+01 3,+1 51 3 +1 1.094546 -1.120303 -1.392793 Rho 0.6598805E-02 |GRAD(Rho)| 0.2495865E-16 GRAD(Rho)x -0.1444215E-16 GRAD(Rho)y 0.7481899E-17 GRAD(Rho)z 0.1893092E-16 Laplacian 0.2124389E-01 (-1/4)Del**2(Rho)) -0.5310972E-02 Diamond 0.5315244E-03 Metallicity 0.7530456E+00 Ellipticity -0.2623777E+01 Gb(Abramov) 0.4207215E-02 Vb(Abramov) -0.3103459E-02 Hb(Abramov) 0.1103757E-02 Ex_ueg -0.9141246E-03 Ec_ueg -0.2163517E-03 Delta_ex -0.9949129E-03 Delta_ec 0.4535569E-03 Delta_et -0.2760104E-02 Pxc 0.4225179E+01 Qxc -0.2193579E+01 3,+1 52 3 -1 -2.854928 -1.664629 0.005701 Rho 0.1548812E+00 |GRAD(Rho)| 0.6038281E-15 GRAD(Rho)x 0.2866359E-15 GRAD(Rho)y -0.5201189E-15 GRAD(Rho)z 0.1091995E-15 Laplacian 0.6349732E+00 (-1/4)Del**2(Rho)) -0.1587433E+00 Diamond 0.1345452E+01 Metallicity 0.4847549E+01 Ellipticity 0.2539434E-01 Gb(Abramov) 0.2340815E+00 Vb(Abramov) -0.3094197E+00 Hb(Abramov) -0.7533822E-01 Ex_ueg -0.6143039E-01 Ec_ueg -0.8756709E-02 Delta_ex -0.6880868E-01 Delta_ec 0.1612264E-01 Delta_et -0.2159018E+00 Pxc 0.7015237E+01 Qxc -0.4267830E+01 3,-1 53 3 +1 -1.695663 -1.675194 1.635882 Rho 0.3831659E-02 |GRAD(Rho)| 0.4349248E-17 GRAD(Rho)x -0.2284972E-17 GRAD(Rho)y -0.3620422E-17 GRAD(Rho)z -0.7664250E-18 Laplacian 0.1418295E-01 (-1/4)Del**2(Rho)) -0.3545738E-02 Diamond 0.2064840E-03 Metallicity 0.4558528E+00 Ellipticity -0.2047539E+01 Gb(Abramov) 0.2633215E-02 Vb(Abramov) -0.1720691E-02 Hb(Abramov) 0.9125236E-03 Ex_ueg -0.4428271E-03 Ec_ueg -0.9698609E-04 Delta_ex -0.6376580E-03 Delta_ec 0.3878521E-03 Delta_et -0.1968386E-02 Pxc 0.4565883E+01 Qxc -0.1644075E+01 3,+1 54 3 -1 -3.221777 -0.736202 -1.070779 Rho 0.2241591E+00 |GRAD(Rho)| 0.1612556E-13 GRAD(Rho)x 0.2867715E-15 GRAD(Rho)y -0.1068920E-13 GRAD(Rho)z -0.1207031E-13 Laplacian 0.8719143E+00 (-1/4)Del**2(Rho)) -0.2179786E+00 Diamond 0.2802865E+01 Metallicity 0.6537325E+01 Ellipticity 0.1432136E-01 Gb(Abramov) 0.3828185E+00 Vb(Abramov) -0.5476585E+00 Hb(Abramov) -0.1648399E+00 Ex_ueg -0.1005681E+00 Ec_ueg -0.1335096E-01 Delta_ex -0.1032708E+00 Delta_ec 0.1925752E-01 Delta_et -0.2643839E+00 Pxc 0.7532652E+01 Qxc -0.5362624E+01 3,-1 55 3 -1 -3.478025 -0.633247 0.917309 Rho 0.1078502E+00 |GRAD(Rho)| 0.1277277E-15 GRAD(Rho)x -0.4493213E-16 GRAD(Rho)y -0.2104538E-16 GRAD(Rho)z -0.1176969E-15 Laplacian 0.4339819E+00 (-1/4)Del**2(Rho)) -0.1084955E+00 Diamond 0.5828342E+00 Metallicity 0.3880101E+01 Ellipticity 0.1871970E-01 Gb(Abramov) 0.1424926E+00 Vb(Abramov) -0.1764896E+00 Hb(Abramov) -0.3399707E-01 Ex_ueg -0.3791516E-01 Ec_ueg -0.5802993E-02 Delta_ex -0.4291742E-01 Delta_ec 0.1166722E-01 Delta_et -0.1467468E+00 Pxc 0.6533725E+01 Qxc -0.3678461E+01 3,-1 56 3 +1 -2.780313 0.546917 0.094451 Rho 0.2869727E-01 |GRAD(Rho)| 0.5349020E-16 GRAD(Rho)x 0.2506674E-16 GRAD(Rho)y -0.4693792E-16 GRAD(Rho)z 0.5448918E-17 Laplacian 0.1094994E+00 (-1/4)Del**2(Rho)) -0.2737486E-01 Diamond 0.1444651E-01 Metallicity 0.1692787E+01 Ellipticity -0.2395956E+01 Gb(Abramov) 0.2597321E-01 Vb(Abramov) -0.2457156E-01 Hb(Abramov) 0.1401653E-02 Ex_ueg -0.6488922E-02 Ec_ueg -0.1276609E-02 Delta_ex -0.6807546E-02 Delta_ec 0.1394918E-02 Delta_et -0.1278944E-01 Pxc 0.5082937E+01 Qxc -0.4880248E+01 3,+1 57 3 -1 -2.541863 1.324411 2.578045 Rho 0.6576093E-01 |GRAD(Rho)| 0.1256226E-13 GRAD(Rho)x 0.4894033E-14 GRAD(Rho)y 0.9113837E-15 GRAD(Rho)z -0.1153379E-13 Laplacian 0.2833852E+00 (-1/4)Del**2(Rho)) -0.7084630E-01 Diamond 0.2191819E+00 Metallicity 0.2605249E+01 Ellipticity 0.3294233E-01 Gb(Abramov) 0.7799291E-01 Vb(Abramov) -0.8513952E-01 Hb(Abramov) -0.7146607E-02 Ex_ueg -0.1960389E-01 Ec_ueg -0.3303012E-02 Delta_ex -0.2532893E-01 Delta_ec 0.8996561E-02 Delta_et -0.1020523E+00 Pxc 0.5935156E+01 Qxc -0.2815401E+01 3,-1 58 3 +1 -2.172375 1.078341 1.634163 Rho 0.1898320E-01 |GRAD(Rho)| 0.3834789E-13 GRAD(Rho)x -0.2985205E-14 GRAD(Rho)y -0.1664420E-13 GRAD(Rho)z 0.3441830E-13 Laplacian 0.6295565E-01 (-1/4)Del**2(Rho)) -0.1573891E-01 Diamond 0.3622791E-02 Metallicity 0.1478635E+01 Ellipticity -0.1621723E+01 Gb(Abramov) 0.1437129E-01 Vb(Abramov) -0.1300367E-01 Hb(Abramov) 0.1367621E-02 Ex_ueg -0.3740052E-02 Ec_ueg -0.7908312E-03 Delta_ex -0.3324291E-02 Delta_ec 0.5039221E-03 Delta_et -0.4378632E-02 Pxc 0.4729268E+01 Qxc -0.6596835E+01 3,+1 59 3 -1 -1.846871 0.364422 1.725400 Rho 0.3180882E-01 |GRAD(Rho)| 0.9727972E-16 GRAD(Rho)x -0.2453727E-16 GRAD(Rho)y -0.4784863E-17 GRAD(Rho)z 0.9401261E-16 Laplacian 0.1259969E+00 (-1/4)Del**2(Rho)) -0.3149922E-01 Diamond 0.3539298E-01 Metallicity 0.1746489E+01 Ellipticity 0.1370455E+00 Gb(Abramov) 0.3016832E-01 Vb(Abramov) -0.2883743E-01 Hb(Abramov) 0.1330898E-02 Ex_ueg -0.7443579E-02 Ec_ueg -0.1437280E-02 Delta_ex -0.9340110E-02 Delta_ec 0.3885970E-02 Delta_et -0.3627315E-01 Pxc 0.5178934E+01 Qxc -0.2403547E+01 3,-1 60 3 -1 -2.787447 2.374221 1.411855 Rho 0.2092974E+00 |GRAD(Rho)| 0.6244873E-15 GRAD(Rho)x -0.1922900E-15 GRAD(Rho)y -0.8511665E-16 GRAD(Rho)z 0.5880170E-15 Laplacian 0.7634172E+00 (-1/4)Del**2(Rho)) -0.1908543E+00 Diamond 0.2326404E+01 Metallicity 0.6659746E+01 Ellipticity 0.4024566E-01 Gb(Abramov) 0.3390764E+00 Vb(Abramov) -0.4872985E+00 Hb(Abramov) -0.1482221E+00 Ex_ueg -0.9177763E-01 Ec_ueg -0.1234261E-01 Delta_ex -0.8925429E-01 Delta_ec 0.1795593E-01 Delta_et -0.2485009E+00 Pxc 0.7435837E+01 Qxc -0.4970741E+01 3,-1 61 3 -1 -2.620230 0.370916 3.858121 Rho 0.2117856E+00 |GRAD(Rho)| 0.7380316E-15 GRAD(Rho)x 0.5992928E-15 GRAD(Rho)y -0.6598725E-16 GRAD(Rho)z -0.4256578E-15 Laplacian 0.7848977E+00 (-1/4)Del**2(Rho)) -0.1962244E+00 Diamond 0.2390636E+01 Metallicity 0.6606339E+01 Ellipticity 0.6164978E-02 Gb(Abramov) 0.3468705E+00 Vb(Abramov) -0.4975165E+00 Hb(Abramov) -0.1506461E+00 Ex_ueg -0.9323530E-01 Ec_ueg -0.1251058E-01 Delta_ex -0.9182094E-01 Delta_ec 0.1800280E-01 Delta_et -0.2479117E+00 Pxc 0.7452515E+01 Qxc -0.5100370E+01 3,-1 62 3 +1 -0.311136 1.000350 1.604606 Rho 0.5985112E-02 |GRAD(Rho)| 0.7919073E-14 GRAD(Rho)x 0.7622120E-14 GRAD(Rho)y 0.1939151E-14 GRAD(Rho)z -0.9244985E-15 Laplacian 0.2248897E-01 (-1/4)Del**2(Rho)) -0.5622243E-02 Diamond 0.3638097E-03 Metallicity 0.6045478E+00 Ellipticity -0.1340062E+01 Gb(Abramov) 0.4314648E-02 Vb(Abramov) -0.3007053E-02 Hb(Abramov) 0.1307595E-02 Ex_ueg -0.8025672E-03 Ec_ueg -0.1895494E-03 Delta_ex -0.9359376E-03 Delta_ec 0.3114180E-03 Delta_et -0.1941473E-02 Pxc 0.4234079E+01 Qxc -0.3005406E+01 3,+1 63 3 +1 -1.297747 -1.219445 0.149322 Rho 0.9514958E-02 |GRAD(Rho)| 0.1162785E-16 GRAD(Rho)x 0.1057736E-16 GRAD(Rho)y -0.1969186E-17 GRAD(Rho)z 0.4410047E-17 Laplacian 0.3648304E-01 (-1/4)Del**2(Rho)) -0.9120759E-02 Diamond 0.1065582E-02 Metallicity 0.8069878E+00 Ellipticity -0.1444546E+01 Gb(Abramov) 0.7307230E-02 Vb(Abramov) -0.5493700E-02 Hb(Abramov) 0.1813530E-02 Ex_ueg -0.1489113E-02 Ec_ueg -0.3461015E-03 Delta_ex -0.1688399E-02 Delta_ec 0.4746382E-03 Delta_et -0.3359701E-02 Pxc 0.4302531E+01 Qxc -0.3557232E+01 3,+1 64 3 +3 -0.051113 0.012590 1.873768 Rho 0.3541855E-02 |GRAD(Rho)| 0.2023090E-17 GRAD(Rho)x 0.6744632E-18 GRAD(Rho)y -0.1853945E-17 GRAD(Rho)z 0.4481969E-18 Laplacian 0.1302745E-01 (-1/4)Del**2(Rho)) -0.3256862E-02 Diamond 0.6315219E-04 Metallicity 0.4353165E+00 Ellipticity -0.3259759E+00 Gb(Abramov) 0.2407536E-02 Vb(Abramov) -0.1558209E-02 Hb(Abramov) 0.8493264E-03 Ex_ueg -0.3987428E-03 Ec_ueg -0.8471289E-04 Delta_ex -0.4187834E-03 Delta_ec 0.7401857E-04 Delta_et -0.5015040E-03 Pxc 0.4706990E+01 Qxc -0.5657815E+01 3,+3 65 3 -1 -1.557332 -0.479973 3.117904 Rho 0.1634284E+00 |GRAD(Rho)| 0.8245521E-11 GRAD(Rho)x -0.5126188E-11 GRAD(Rho)y 0.6392312E-11 GRAD(Rho)z -0.9214973E-12 Laplacian 0.6768310E+00 (-1/4)Del**2(Rho)) -0.1692077E+00 Diamond 0.1536179E+01 Metallicity 0.4973691E+01 Ellipticity 0.1812199E-01 Gb(Abramov) 0.2530697E+00 Vb(Abramov) -0.3369316E+00 Hb(Abramov) -0.8386191E-01 Ex_ueg -0.6599156E-01 Ec_ueg -0.9308594E-02 Delta_ex -0.7438283E-01 Delta_ec 0.1705711E-01 Delta_et -0.2302938E+00 Pxc 0.7089316E+01 Qxc -0.4360811E+01 3,-1 66 3 -1 -2.899912 -0.099186 2.388780 Rho 0.1467632E+00 |GRAD(Rho)| 0.2803640E-15 GRAD(Rho)x 0.2218007E-15 GRAD(Rho)y 0.1566672E-15 GRAD(Rho)z 0.6974130E-16 Laplacian 0.5776032E+00 (-1/4)Del**2(Rho)) -0.1444008E+00 Diamond 0.1161639E+01 Metallicity 0.4871681E+01 Ellipticity 0.2989305E-01 Gb(Abramov) 0.2135130E+00 Vb(Abramov) -0.2826251E+00 Hb(Abramov) -0.6911217E-01 Ex_ueg -0.5717523E-01 Ec_ueg -0.8236635E-02 Delta_ex -0.6191732E-01 Delta_ec 0.1512629E-01 Delta_et -0.2016178E+00 Pxc 0.6941577E+01 Qxc -0.4093359E+01 3,-1 67 3 -1 0.411486 1.553364 -1.751245 Rho 0.8578786E-02 |GRAD(Rho)| 0.1051935E-14 GRAD(Rho)x 0.1647412E-15 GRAD(Rho)y -0.3187511E-15 GRAD(Rho)z 0.9888503E-15 Laplacian 0.3143678E-01 (-1/4)Del**2(Rho)) -0.7859194E-02 Diamond 0.1744657E-02 Metallicity 0.7880460E+00 Ellipticity 0.6668713E+00 Gb(Abramov) 0.6271697E-02 Vb(Abramov) -0.4684200E-02 Hb(Abramov) 0.1587497E-02 Ex_ueg -0.1297038E-02 Ec_ueg -0.3040310E-03 Delta_ex -0.1844919E-02 Delta_ec 0.1173781E-02 Delta_et -0.7422975E-02 Pxc 0.4266138E+01 Qxc -0.1571774E+01 3,-1 68 3 +1 -0.558109 2.280123 1.611766 Rho 0.3988782E-02 |GRAD(Rho)| 0.5779622E-17 GRAD(Rho)x 0.3083799E-17 GRAD(Rho)y 0.1092066E-17 GRAD(Rho)z -0.4764620E-17 Laplacian 0.1596398E-01 (-1/4)Del**2(Rho)) -0.3990994E-02 Diamond 0.2426627E-03 Metallicity 0.4330512E+00 Ellipticity -0.1707159E+01 Gb(Abramov) 0.2948713E-02 Vb(Abramov) -0.1906433E-02 Hb(Abramov) 0.1042281E-02 Ex_ueg -0.4672028E-03 Ec_ueg -0.1036589E-03 Delta_ex -0.7200686E-03 Delta_ec 0.4306353E-03 Delta_et -0.2214612E-02 Pxc 0.4507116E+01 Qxc -0.1672108E+01 3,+1 69 3 +1 0.466334 1.558087 -1.271238 Rho 0.7992756E-02 |GRAD(Rho)| 0.9980483E-17 GRAD(Rho)x 0.4307177E-17 GRAD(Rho)y 0.8521562E-17 GRAD(Rho)z 0.2905384E-17 Laplacian 0.2795658E-01 (-1/4)Del**2(Rho)) -0.6989144E-02 Diamond 0.8202665E-03 Metallicity 0.7875718E+00 Ellipticity -0.1982765E+01 Gb(Abramov) 0.5576838E-02 Vb(Abramov) -0.4164532E-02 Hb(Abramov) 0.1412306E-02 Ex_ueg -0.1180268E-02 Ec_ueg -0.2778928E-03 Delta_ex -0.1324896E-02 Delta_ec 0.5203546E-03 Delta_et -0.3384744E-02 Pxc 0.4247205E+01 Qxc -0.2546141E+01 3,+1 70 3 -1 0.002124 3.149647 -0.066455 Rho 0.1279860E+00 |GRAD(Rho)| 0.4081925E-15 GRAD(Rho)x 0.4006127E-15 GRAD(Rho)y 0.3889575E-17 GRAD(Rho)z -0.7820147E-16 Laplacian 0.5393290E+00 (-1/4)Del**2(Rho)) -0.1348322E+00 Diamond 0.9182360E+00 Metallicity 0.4153013E+01 Ellipticity 0.2367359E-01 Gb(Abramov) 0.1832148E+00 Vb(Abramov) -0.2315974E+00 Hb(Abramov) -0.4838259E-01 Ex_ueg -0.4763595E-01 Ec_ueg -0.7049573E-02 Delta_ex -0.5591064E-01 Delta_ec 0.1455208E-01 Delta_et -0.1896945E+00 Pxc 0.6757281E+01 Qxc -0.3842105E+01 3,-1 71 3 -1 -1.274825 -4.459348 0.342372 Rho 0.2097798E+00 |GRAD(Rho)| 0.8611873E-14 GRAD(Rho)x -0.8056544E-14 GRAD(Rho)y -0.1782645E-14 GRAD(Rho)z 0.2465489E-14 Laplacian 0.7968662E+00 (-1/4)Del**2(Rho)) -0.1992165E+00 Diamond 0.2387360E+01 Metallicity 0.6404726E+01 Ellipticity 0.1945877E-02 Gb(Abramov) 0.3454656E+00 Vb(Abramov) -0.4917147E+00 Hb(Abramov) -0.1462491E+00 Ex_ueg -0.9205979E-01 Ec_ueg -0.1237515E-01 Delta_ex -0.9291604E-01 Delta_ec 0.1818827E-01 Delta_et -0.2497948E+00 Pxc 0.7439086E+01 Qxc -0.5108568E+01 3,-1 72 3 -1 0.177037 -2.883217 2.610001 Rho 0.1006125E+00 |GRAD(Rho)| 0.2067564E-13 GRAD(Rho)x 0.1255825E-13 GRAD(Rho)y 0.1418027E-13 GRAD(Rho)z 0.8288099E-14 Laplacian 0.4168889E+00 (-1/4)Del**2(Rho)) -0.1042222E+00 Diamond 0.5388156E+00 Metallicity 0.3597601E+01 Ellipticity 0.3096008E-01 Gb(Abramov) 0.1319732E+00 Vb(Abramov) -0.1597241E+00 Hb(Abramov) -0.2775093E-01 Ex_ueg -0.3456113E-01 Ec_ueg -0.5362173E-02 Delta_ex -0.4096450E-01 Delta_ec 0.1210869E-01 Delta_et -0.1512134E+00 Pxc 0.6445359E+01 Qxc -0.3383067E+01 3,-1 73 3 -1 -0.589542 -3.612115 1.451882 Rho 0.1686907E+00 |GRAD(Rho)| 0.3395734E-11 GRAD(Rho)x 0.7860802E-12 GRAD(Rho)y 0.2023111E-13 GRAD(Rho)z 0.3303434E-11 Laplacian 0.6468529E+00 (-1/4)Del**2(Rho)) -0.1617132E+00 Diamond 0.1533836E+01 Metallicity 0.5486469E+01 Ellipticity 0.3789037E-01 Gb(Abramov) 0.2556812E+00 Vb(Abramov) -0.3496493E+00 Hb(Abramov) -0.9396802E-01 Ex_ueg -0.6883986E-01 Ec_ueg -0.9650536E-02 Delta_ex -0.7172454E-01 Delta_ec 0.1630362E-01 Delta_et -0.2213512E+00 Pxc 0.7133267E+01 Qxc -0.4399301E+01 3,-1 74 3 +1 -0.468419 1.627958 0.135007 Rho 0.1099053E-01 |GRAD(Rho)| 0.3787025E-16 GRAD(Rho)x 0.1836135E-16 GRAD(Rho)y 0.3276559E-16 GRAD(Rho)z -0.4840701E-17 Laplacian 0.4418593E-01 (-1/4)Del**2(Rho)) -0.1104648E-01 Diamond 0.1551441E-02 Metallicity 0.8472802E+00 Ellipticity -0.1430633E+01 Gb(Abramov) 0.8924232E-02 Vb(Abramov) -0.6801982E-02 Hb(Abramov) 0.2122250E-02 Ex_ueg -0.1804721E-02 Ec_ueg -0.4131713E-03 Delta_ex -0.2116422E-02 Delta_ec 0.5629676E-03 Delta_et -0.4139674E-02 Pxc 0.4367972E+01 Qxc -0.3759403E+01 3,+1 75 3 +1 2.023429 1.304468 1.545006 Rho 0.1830582E-01 |GRAD(Rho)| 0.3414487E-13 GRAD(Rho)x 0.3827096E-14 GRAD(Rho)y 0.3203406E-13 GRAD(Rho)z -0.1118233E-13 Laplacian 0.6240980E-01 (-1/4)Del**2(Rho)) -0.1560245E-01 Diamond 0.4093953E-02 Metallicity 0.1403920E+01 Ellipticity -0.1931560E+01 Gb(Abramov) 0.1405240E-01 Vb(Abramov) -0.1250234E-01 Hb(Abramov) 0.1550052E-02 Ex_ueg -0.3563175E-02 Ec_ueg -0.7579705E-03 Delta_ex -0.3373224E-02 Delta_ec 0.6993475E-03 Delta_et -0.5861063E-02 Pxc 0.4700942E+01 Qxc -0.4823388E+01 3,+1 76 3 +1 1.047388 -1.999237 1.461241 Rho 0.2332889E-01 |GRAD(Rho)| 0.4063739E-15 GRAD(Rho)x -0.3074934E-15 GRAD(Rho)y 0.2468507E-15 GRAD(Rho)z 0.9824613E-16 Laplacian 0.8436928E-01 (-1/4)Del**2(Rho)) -0.2109232E-01 Diamond 0.9240600E-02 Metallicity 0.1555675E+01 Ellipticity -0.3126781E+01 Gb(Abramov) 0.1953035E-01 Vb(Abramov) -0.1796837E-01 Hb(Abramov) 0.1561975E-02 Ex_ueg -0.4923158E-02 Ec_ueg -0.1004950E-02 Delta_ex -0.5057153E-02 Delta_ec 0.1263310E-02 Delta_et -0.1101033E-01 Pxc 0.4898909E+01 Qxc -0.4003097E+01 3,+1 77 3 -1 -0.157398 -1.596451 3.110594 Rho 0.9954078E-01 |GRAD(Rho)| 0.1788705E-14 GRAD(Rho)x 0.1480207E-14 GRAD(Rho)y -0.1002508E-14 GRAD(Rho)z -0.5856725E-16 Laplacian 0.4304066E+00 (-1/4)Del**2(Rho)) -0.1076016E+00 Diamond 0.5495891E+00 Metallicity 0.3422967E+01 Ellipticity 0.5637028E-01 Gb(Abramov) 0.1331206E+00 Vb(Abramov) -0.1586395E+00 Hb(Abramov) -0.2551893E-01 Ex_ueg -0.3407112E-01 Ec_ueg -0.5297243E-02 Delta_ex -0.4219616E-01 Delta_ec 0.1254397E-01 Delta_et -0.1563216E+00 Pxc 0.6431860E+01 Qxc -0.3363860E+01 3,-1 78 3 -1 -0.233496 -2.524426 0.445503 Rho 0.4736542E-01 |GRAD(Rho)| 0.2054118E-13 GRAD(Rho)x 0.2033464E-13 GRAD(Rho)y 0.5542890E-15 GRAD(Rho)z 0.2852217E-14 Laplacian 0.2001471E+00 (-1/4)Del**2(Rho)) -0.5003677E-01 Diamond 0.9931273E-01 Metallicity 0.2134845E+01 Ellipticity 0.3334919E-01 Gb(Abramov) 0.5116130E-01 Vb(Abramov) -0.5228583E-01 Hb(Abramov) -0.1124533E-02 Ex_ueg -0.1265708E-01 Ec_ueg -0.2269770E-02 Delta_ex -0.1648601E-01 Delta_ec 0.6383744E-02 Delta_et -0.6646667E-01 Pxc 0.5576372E+01 Qxc -0.2582498E+01 3,-1 79 3 +1 0.150814 -2.397342 1.547031 Rho 0.1837852E-01 |GRAD(Rho)| 0.1687244E-15 GRAD(Rho)x 0.9004600E-16 GRAD(Rho)y 0.6300230E-16 GRAD(Rho)z 0.1280248E-15 Laplacian 0.5921264E-01 (-1/4)Del**2(Rho)) -0.1480316E-01 Diamond 0.3736251E-02 Metallicity 0.1489531E+01 Ellipticity -0.1951613E+01 Gb(Abramov) 0.1354374E-01 Vb(Abramov) -0.1228431E-01 Hb(Abramov) 0.1259425E-02 Ex_ueg -0.3582057E-02 Ec_ueg -0.7614905E-03 Delta_ex -0.3176214E-02 Delta_ec 0.6140292E-03 Delta_et -0.5181674E-02 Pxc 0.4704007E+01 Qxc -0.5172741E+01 3,+1 80 3 -1 0.581565 -1.794994 1.677220 Rho 0.2673803E-01 |GRAD(Rho)| 0.1119492E-15 GRAD(Rho)x -0.1607449E-16 GRAD(Rho)y -0.6411364E-16 GRAD(Rho)z 0.9035300E-16 Laplacian 0.1042462E+00 (-1/4)Del**2(Rho)) -0.2606154E-01 Diamond 0.2248969E-01 Metallicity 0.1580406E+01 Ellipticity 0.2245220E+00 Gb(Abramov) 0.2423900E-01 Vb(Abramov) -0.2241645E-01 Hb(Abramov) 0.1822546E-02 Ex_ueg -0.5905058E-02 Ec_ueg -0.1176613E-02 Delta_ex -0.7349280E-02 Delta_ec 0.3104526E-02 Delta_et -0.2761196E-01 Pxc 0.5018692E+01 Qxc -0.2367279E+01 3,-1 81 3 +1 1.681470 -0.492604 0.126585 Rho 0.8352010E-02 |GRAD(Rho)| 0.1729184E-16 GRAD(Rho)x 0.1133019E-16 GRAD(Rho)y 0.1305731E-16 GRAD(Rho)z -0.3758146E-18 Laplacian 0.3243958E-01 (-1/4)Del**2(Rho)) -0.8109895E-02 Diamond 0.8786058E-03 Metallicity 0.7303365E+00 Ellipticity -0.1493902E+01 Gb(Abramov) 0.6393755E-02 Vb(Abramov) -0.4677615E-02 Hb(Abramov) 0.1716140E-02 Ex_ueg -0.1251526E-02 Ec_ueg -0.2938981E-03 Delta_ex -0.1491852E-02 Delta_ec 0.4936271E-03 Delta_et -0.3318159E-02 Pxc 0.4258366E+01 Qxc -0.3022224E+01 3,+1 82 3 -1 0.146626 -0.748849 0.079278 Rho 0.1709327E+00 |GRAD(Rho)| 0.8723214E-15 GRAD(Rho)x -0.1968911E-15 GRAD(Rho)y 0.7494005E-15 GRAD(Rho)z -0.4007211E-15 Laplacian 0.4310774E+00 (-1/4)Del**2(Rho)) -0.1077693E+00 Diamond 0.1037923E+01 Metallicity 0.8415886E+01 Ellipticity 0.6130679E-02 Gb(Abramov) 0.2230087E+00 Vb(Abramov) -0.3382480E+00 Hb(Abramov) -0.1152393E+00 Ex_ueg -0.7006244E-01 Ec_ueg -0.9796713E-02 Delta_ex -0.4795108E-01 Delta_ec 0.1081963E-01 Delta_et -0.1471108E+00 Pxc 0.7151627E+01 Qxc -0.4431859E+01 3,-1 83 3 +1 -0.065735 0.058215 3.169203 Rho 0.1106100E-01 |GRAD(Rho)| 0.1036575E-16 GRAD(Rho)x -0.9892655E-17 GRAD(Rho)y -0.3026775E-17 GRAD(Rho)z 0.6501678E-18 Laplacian 0.5033370E-01 (-1/4)Del**2(Rho)) -0.1258342E-01 Diamond 0.1733079E-02 Metallicity 0.7517583E+00 Ellipticity -0.1287089E+01 Gb(Abramov) 0.9965566E-02 Vb(Abramov) -0.7347706E-02 Hb(Abramov) 0.2617859E-02 Ex_ueg -0.1820165E-02 Ec_ueg -0.4163968E-03 Delta_ex -0.2398910E-02 Delta_ec 0.6126743E-03 Delta_et -0.4535580E-02 Pxc 0.4371228E+01 Qxc -0.3915474E+01 3,+1 84 3 -1 -0.053826 0.037832 -1.060004 Rho 0.2079079E+00 |GRAD(Rho)| 0.5569043E-16 GRAD(Rho)x -0.3903128E-17 GRAD(Rho)y -0.2168404E-17 GRAD(Rho)z 0.5551115E-16 Laplacian 0.5996813E+00 (-1/4)Del**2(Rho)) -0.1499203E+00 Diamond 0.1726304E+01 Metallicity 0.8384508E+01 Ellipticity 0.2597731E-02 Gb(Abramov) 0.3094482E+00 Vb(Abramov) -0.4689761E+00 Hb(Abramov) -0.1595279E+00 Ex_ueg -0.9096612E-01 Ec_ueg -0.1224896E-01 Delta_ex -0.6943387E-01 Delta_ec 0.1313452E-01 Delta_et -0.1781126E+00 Pxc 0.7426438E+01 Qxc -0.5286366E+01 3,-1 85 3 -1 0.083474 -3.796162 0.036373 Rho 0.1505169E+00 |GRAD(Rho)| 0.2739790E-14 GRAD(Rho)x 0.1423015E-15 GRAD(Rho)y -0.1664521E-15 GRAD(Rho)z -0.2731024E-14 Laplacian 0.5937907E+00 (-1/4)Del**2(Rho)) -0.1484477E+00 Diamond 0.1222222E+01 Metallicity 0.4942599E+01 Ellipticity 0.5151053E-01 Gb(Abramov) 0.2212514E+00 Vb(Abramov) -0.2940550E+00 Hb(Abramov) -0.7280368E-01 Ex_ueg -0.5913332E-01 Ec_ueg -0.8476615E-02 Delta_ex -0.6395955E-01 Delta_ec 0.1529945E-01 Delta_et -0.2043345E+00 Pxc 0.6976054E+01 Qxc -0.4180514E+01 3,-1 86 3 -1 1.271724 -2.074053 1.169058 Rho 0.2387193E-01 |GRAD(Rho)| 0.2111887E-16 GRAD(Rho)x 0.8757744E-17 GRAD(Rho)y 0.1919139E-16 GRAD(Rho)z -0.9996525E-18 Laplacian 0.9291281E-01 (-1/4)Del**2(Rho)) -0.2322820E-01 Diamond 0.1404961E-01 Metallicity 0.1467857E+01 Ellipticity 0.3838964E+01 Gb(Abramov) 0.2116808E-01 Vb(Abramov) -0.1910796E-01 Hb(Abramov) 0.2060123E-02 Ex_ueg -0.5076548E-02 Ec_ueg -0.1032087E-02 Delta_ex -0.6013556E-02 Delta_ec 0.2122287E-02 Delta_et -0.1837879E-01 Pxc 0.4918721E+01 Qxc -0.2833526E+01 3,-1 87 3 +1 0.892777 -0.290148 1.566320 Rho 0.5995780E-02 |GRAD(Rho)| 0.2918009E-11 GRAD(Rho)x -0.6661140E-12 GRAD(Rho)y -0.1933108E-11 GRAD(Rho)z -0.2081866E-11 Laplacian 0.2268142E-01 (-1/4)Del**2(Rho)) -0.5670356E-02 Diamond 0.3843156E-03 Metallicity 0.6012001E+00 Ellipticity -0.1376164E+01 Gb(Abramov) 0.4348407E-02 Vb(Abramov) -0.3026458E-02 Hb(Abramov) 0.1321949E-02 Ex_ueg -0.8044752E-03 Ec_ueg -0.1900138E-03 Delta_ex -0.9563893E-03 Delta_ec 0.3355613E-03 Delta_et -0.2073701E-02 Pxc 0.4233772E+01 Qxc -0.2850118E+01 3,+1 88 3 -1 0.299869 1.603591 3.126507 Rho 0.1827364E+00 |GRAD(Rho)| 0.9966115E-14 GRAD(Rho)x -0.4128533E-14 GRAD(Rho)y -0.7360245E-14 GRAD(Rho)z 0.5301457E-14 Laplacian 0.7373096E+00 (-1/4)Del**2(Rho)) -0.1843274E+00 Diamond 0.1890045E+01 Metallicity 0.5499695E+01 Ellipticity 0.2166676E-01 Gb(Abramov) 0.2918423E+00 Vb(Abramov) -0.3993572E+00 Hb(Abramov) -0.1075149E+00 Ex_ueg -0.7658645E-01 Ec_ueg -0.1057112E-01 Delta_ex -0.8313981E-01 Delta_ec 0.1773165E-01 Delta_et -0.2415939E+00 Pxc 0.7244879E+01 Qxc -0.4688779E+01 3,-1 89 3 -1 1.378776 0.672702 3.092959 Rho 0.1629501E+00 |GRAD(Rho)| 0.1124179E-11 GRAD(Rho)x 0.7895297E-13 GRAD(Rho)y -0.1119913E-11 GRAD(Rho)z 0.5777825E-13 Laplacian 0.6706573E+00 (-1/4)Del**2(Rho)) -0.1676643E+00 Diamond 0.1492623E+01 Metallicity 0.4995018E+01 Ellipticity 0.1046470E-01 Gb(Abramov) 0.2513573E+00 Vb(Abramov) -0.3350502E+00 Hb(Abramov) -0.8369295E-01 Ex_ueg -0.6573420E-01 Ec_ueg -0.9277599E-02 Delta_ex -0.7343501E-01 Delta_ec 0.1652871E-01 Delta_et -0.2220897E+00 Pxc 0.7085260E+01 Qxc -0.4442876E+01 3,-1 90 3 -1 2.335908 1.518179 2.610315 Rho 0.7474253E-01 |GRAD(Rho)| 0.1145944E-15 GRAD(Rho)x 0.1042935E-15 GRAD(Rho)y 0.1429453E-16 GRAD(Rho)z 0.4528153E-16 Laplacian 0.2996054E+00 (-1/4)Del**2(Rho)) -0.7490135E-01 Diamond 0.2578897E+00 Metallicity 0.3050304E+01 Ellipticity 0.4214802E-02 Gb(Abramov) 0.8801288E-01 Vb(Abramov) -0.1011244E+00 Hb(Abramov) -0.1311153E-01 Ex_ueg -0.2325281E-01 Ec_ueg -0.3822451E-02 Delta_ex -0.2721610E-01 Delta_ec 0.8698832E-02 Delta_et -0.1013661E+00 Pxc 0.6083220E+01 Qxc -0.3128708E+01 3,-1 91 3 -1 0.508145 0.532868 0.105688 Rho 0.1583653E+00 |GRAD(Rho)| 0.1371310E-15 GRAD(Rho)x -0.8500145E-16 GRAD(Rho)y 0.1006140E-15 GRAD(Rho)z -0.3816392E-16 Laplacian 0.3764822E+00 (-1/4)Del**2(Rho)) -0.9412054E-01 Diamond 0.8325213E+00 Metallicity 0.8484679E+01 Ellipticity 0.1382476E-01 Gb(Abramov) 0.1958441E+00 Vb(Abramov) -0.2975677E+00 Hb(Abramov) -0.1017236E+00 Ex_ueg -0.6327979E-01 Ec_ueg -0.8981146E-02 Delta_ex -0.4114417E-01 Delta_ec 0.9724315E-02 Delta_et -0.1311481E+00 Pxc 0.7045849E+01 Qxc -0.4231061E+01 3,-1 92 3 -1 1.103925 -1.055654 -1.733534 Rho 0.6748197E-02 |GRAD(Rho)| 0.1921189E-16 GRAD(Rho)x 0.1198972E-16 GRAD(Rho)y -0.1213337E-16 GRAD(Rho)z 0.8838832E-17 Laplacian 0.2228405E-01 (-1/4)Del**2(Rho)) -0.5571012E-02 Diamond 0.8262539E-03 Metallicity 0.7451871E+00 Ellipticity 0.1242259E+01 Gb(Abramov) 0.4405916E-02 Vb(Abramov) -0.3240819E-02 Hb(Abramov) 0.1165096E-02 Ex_ueg -0.9418217E-03 Ec_ueg -0.2229036E-03 Delta_ex -0.1205535E-02 Delta_ec 0.7553990E-03 Delta_et -0.4467020E-02 Pxc 0.4225243E+01 Qxc -0.1595892E+01 3,-1 93 3 +3 1.897695 -0.557158 1.370982 Rho 0.3289291E-02 |GRAD(Rho)| 0.5433754E-16 GRAD(Rho)x -0.3315317E-16 GRAD(Rho)y -0.4581576E-17 GRAD(Rho)z -0.4280707E-16 Laplacian 0.1312139E-01 (-1/4)Del**2(Rho)) -0.3280348E-02 Diamond 0.8032702E-04 Metallicity 0.3820648E+00 Ellipticity -0.3759405E+00 Gb(Abramov) 0.2395783E-02 Vb(Abramov) -0.1511218E-02 Hb(Abramov) 0.8845650E-03 Ex_ueg -0.3612890E-03 Ec_ueg -0.7405358E-04 Delta_ex -0.4506384E-03 Delta_ec 0.1406092E-03 Delta_et -0.7860696E-03 Pxc 0.4878752E+01 Qxc -0.3204899E+01 3,+3 94 3 -1 1.173439 1.403266 1.720554 Rho 0.3167418E-01 |GRAD(Rho)| 0.1599442E-15 GRAD(Rho)x 0.1445673E-16 GRAD(Rho)y 0.4099105E-16 GRAD(Rho)z 0.1539249E-15 Laplacian 0.1155490E+00 (-1/4)Del**2(Rho)) -0.2888725E-01 Diamond 0.2831902E-01 Metallicity 0.1890990E+01 Ellipticity 0.3903383E+00 Gb(Abramov) 0.2836242E-01 Vb(Abramov) -0.2783759E-01 Hb(Abramov) 0.5248324E-03 Ex_ueg -0.7401600E-02 Ec_ueg -0.1430282E-02 Delta_ex -0.8243726E-02 Delta_ec 0.3004770E-02 Delta_et -0.2802726E-01 Pxc 0.5174922E+01 Qxc -0.2743546E+01 3,-1 95 3 +1 1.193857 1.854302 1.529366 Rho 0.2881496E-01 |GRAD(Rho)| 0.2153210E-14 GRAD(Rho)x -0.1912214E-14 GRAD(Rho)y 0.4347498E-15 GRAD(Rho)z 0.8892364E-15 Laplacian 0.1056534E+00 (-1/4)Del**2(Rho)) -0.2641336E-01 Diamond 0.1483728E-01 Metallicity 0.1766416E+01 Ellipticity -0.3219690E+01 Gb(Abramov) 0.2538507E-01 Vb(Abramov) -0.2435678E-01 Hb(Abramov) 0.1028291E-02 Ex_ueg -0.6524428E-02 Ec_ueg -0.1282645E-02 Delta_ex -0.6649554E-02 Delta_ec 0.1477309E-02 Delta_et -0.1353477E-01 Pxc 0.5086698E+01 Qxc -0.4501125E+01 3,+1 96 3 -1 1.040760 2.134428 0.131844 Rho 0.6832702E-01 |GRAD(Rho)| 0.5972018E-16 GRAD(Rho)x 0.7784021E-17 GRAD(Rho)y -0.5654961E-16 GRAD(Rho)z 0.1755137E-16 Laplacian 0.2580737E+00 (-1/4)Del**2(Rho)) -0.6451842E-01 Diamond 0.1961127E+00 Metallicity 0.3049231E+01 Ellipticity 0.2261942E-01 Gb(Abramov) 0.7580086E-01 Vb(Abramov) -0.8708331E-01 Hb(Abramov) -0.1128245E-01 Ex_ueg -0.2063043E-01 Ec_ueg -0.3450518E-02 Delta_ex -0.2288981E-01 Delta_ec 0.7472908E-02 Delta_et -0.8519095E-01 Pxc 0.5978938E+01 Qxc -0.3063039E+01 3,-1 97 3 +1 0.889800 -2.650543 0.013056 Rho 0.2618146E-01 |GRAD(Rho)| 0.2836089E-15 GRAD(Rho)x 0.2726158E-15 GRAD(Rho)y 0.6256200E-16 GRAD(Rho)z -0.4691050E-16 Laplacian 0.9753216E-01 (-1/4)Del**2(Rho)) -0.2438304E-01 Diamond 0.1170099E-01 Metallicity 0.1631004E+01 Ellipticity -0.2549326E+01 Gb(Abramov) 0.2288350E-01 Vb(Abramov) -0.2138396E-01 Hb(Abramov) 0.1499541E-02 Ex_ueg -0.5741740E-02 Ec_ueg -0.1148381E-02 Delta_ex -0.5948099E-02 Delta_ec 0.1309993E-02 Delta_et -0.1176289E-01 Pxc 0.4999857E+01 Qxc -0.4540557E+01 3,+1 98 3 -1 1.574938 -2.377078 2.396064 Rho 0.1650345E+00 |GRAD(Rho)| 0.1675236E-15 GRAD(Rho)x -0.1594319E-15 GRAD(Rho)y -0.5135053E-16 GRAD(Rho)z -0.2954451E-17 Laplacian 0.6494942E+00 (-1/4)Del**2(Rho)) -0.1623735E+00 Diamond 0.1486121E+01 Metallicity 0.5268202E+01 Ellipticity 0.2870052E-01 Gb(Abramov) 0.2508185E+00 Vb(Abramov) -0.3392634E+00 Hb(Abramov) -0.8844493E-01 Ex_ueg -0.6685769E-01 Ec_ueg -0.9412784E-02 Delta_ex -0.7150430E-01 Delta_ec 0.1624264E-01 Delta_et -0.2193483E+00 Pxc 0.7102860E+01 Qxc -0.4402257E+01 3,-1 99 3 -1 1.025239 -2.428923 3.862856 Rho 0.2097801E+00 |GRAD(Rho)| 0.6075205E-15 GRAD(Rho)x 0.1856154E-15 GRAD(Rho)y -0.1935301E-15 GRAD(Rho)z 0.5451369E-15 Laplacian 0.7734672E+00 (-1/4)Del**2(Rho)) -0.1933668E+00 Diamond 0.2335296E+01 Metallicity 0.6598495E+01 Ellipticity 0.7824131E-02 Gb(Abramov) 0.3415662E+00 Vb(Abramov) -0.4897656E+00 Hb(Abramov) -0.1481994E+00 Ex_ueg -0.9205993E-01 Ec_ueg -0.1237517E-01 Delta_ex -0.9030257E-01 Delta_ec 0.1785927E-01 Delta_et -0.2460417E+00 Pxc 0.7439087E+01 Qxc -0.5056342E+01 3,-1 100 3 +1 1.436471 -2.139739 0.904388 Rho 0.2350448E-01 |GRAD(Rho)| 0.1028176E-15 GRAD(Rho)x -0.6869077E-16 GRAD(Rho)y -0.6347624E-16 GRAD(Rho)z 0.4270589E-16 Laplacian 0.8496255E-01 (-1/4)Del**2(Rho)) -0.2124064E-01 Diamond 0.9528514E-02 Metallicity 0.1564240E+01 Ellipticity -0.3221440E+01 Gb(Abramov) 0.1969800E-01 Vb(Abramov) -0.1815536E-01 Hb(Abramov) 0.1542638E-02 Ex_ueg -0.4972627E-02 Ec_ueg -0.1013716E-02 Delta_ex -0.5117947E-02 Delta_ec 0.1298757E-02 Delta_et -0.1133106E-01 Pxc 0.4905347E+01 Qxc -0.3940650E+01 3,+1 101 3 -1 1.347879 -2.038660 0.067553 Rho 0.4299796E-01 |GRAD(Rho)| 0.5037003E-14 GRAD(Rho)x 0.4768809E-14 GRAD(Rho)y -0.1149108E-14 GRAD(Rho)z -0.1144296E-14 Laplacian 0.1779528E+00 (-1/4)Del**2(Rho)) -0.4448821E-01 Diamond 0.7855506E-01 Metallicity 0.2043563E+01 Ellipticity 0.1528267E-01 Gb(Abramov) 0.4481122E-01 Vb(Abramov) -0.4513422E-01 Hb(Abramov) -0.3230076E-03 Ex_ueg -0.1112540E-01 Ec_ueg -0.2031649E-02 Delta_ex -0.1437213E-01 Delta_ec 0.5785560E-02 Delta_et -0.5870333E-01 Pxc 0.5476044E+01 Qxc -0.2484138E+01 3,-1 102 3 -1 1.302845 2.462769 2.406605 Rho 0.1727461E+00 |GRAD(Rho)| 0.9023513E-16 GRAD(Rho)x -0.3688744E-16 GRAD(Rho)y 0.2331035E-17 GRAD(Rho)z 0.8231805E-16 Laplacian 0.6574297E+00 (-1/4)Del**2(Rho)) -0.1643574E+00 Diamond 0.1573429E+01 Metallicity 0.5616223E+01 Ellipticity 0.3746825E-01 Gb(Abramov) 0.2634163E+00 Vb(Abramov) -0.3624751E+00 Hb(Abramov) -0.9905885E-01 Ex_ueg -0.7105524E-01 Ec_ueg -0.9915161E-02 Delta_ex -0.7307707E-01 Delta_ec 0.1601897E-01 Delta_et -0.2168762E+00 Pxc 0.7166322E+01 Qxc -0.4561908E+01 3,-1 103 3 -1 1.180854 3.190031 0.884733 Rho 0.8315010E-01 |GRAD(Rho)| 0.3578957E-16 GRAD(Rho)x 0.1167847E-16 GRAD(Rho)y -0.2418808E-16 GRAD(Rho)z 0.2365255E-16 Laplacian 0.3318431E+00 (-1/4)Del**2(Rho)) -0.8296077E-01 Diamond 0.3249382E+00 Metallicity 0.3289413E+01 Ellipticity 0.2088101E-01 Gb(Abramov) 0.1007892E+00 Vb(Abramov) -0.1186177E+00 Hb(Abramov) -0.1782845E-01 Ex_ueg -0.2680415E-01 Ec_ueg -0.4316209E-02 Delta_ex -0.3087979E-01 Delta_ec 0.9420567E-02 Delta_et -0.1124066E+00 Pxc 0.6210116E+01 Qxc -0.3277912E+01 3,-1 104 3 -1 0.943260 3.104139 -1.172939 Rho 0.2320021E+00 |GRAD(Rho)| 0.7140974E-12 GRAD(Rho)x 0.6762336E-13 GRAD(Rho)y 0.1210938E-12 GRAD(Rho)z 0.7004987E-12 Laplacian 0.9063974E+00 (-1/4)Del**2(Rho)) -0.2265994E+00 Diamond 0.3032655E+01 Metallicity 0.6659591E+01 Ellipticity 0.1306874E-01 Gb(Abramov) 0.4025761E+00 Vb(Abramov) -0.5785528E+00 Hb(Abramov) -0.1759767E+00 Ex_ueg -0.1052869E+00 Ec_ueg -0.1388799E-01 Delta_ex -0.1082980E+00 Delta_ec 0.1977734E-01 Delta_et -0.2717054E+00 Pxc 0.7581144E+01 Qxc -0.5475861E+01 3,-1 105 3 -1 1.166481 4.183370 -0.184592 Rho 0.2311923E+00 |GRAD(Rho)| 0.1618287E-14 GRAD(Rho)x -0.1567526E-14 GRAD(Rho)y -0.3248270E-15 GRAD(Rho)z 0.2370744E-15 Laplacian 0.8659618E+00 (-1/4)Del**2(Rho)) -0.2164904E+00 Diamond 0.2916003E+01 Metallicity 0.6930054E+01 Ellipticity 0.2931723E-01 Gb(Abramov) 0.3943754E+00 Vb(Abramov) -0.5722603E+00 Hb(Abramov) -0.1778849E+00 Ex_ueg -0.1047971E+00 Ec_ueg -0.1383239E-01 Delta_ex -0.1035446E+00 Delta_ec 0.1922227E-01 Delta_et -0.2653732E+00 Pxc 0.7576217E+01 Qxc -0.5386700E+01 3,-1 106 3 +1 2.314729 -0.618520 1.628410 Rho 0.3520190E-02 |GRAD(Rho)| 0.2113647E-15 GRAD(Rho)x 0.1746137E-15 GRAD(Rho)y 0.1189524E-15 GRAD(Rho)z -0.5954686E-17 Laplacian 0.1381342E-01 (-1/4)Del**2(Rho)) -0.3453355E-02 Diamond 0.1579985E-03 Metallicity 0.4063704E+00 Ellipticity -0.1432293E+01 Gb(Abramov) 0.2536127E-02 Vb(Abramov) -0.1618899E-02 Hb(Abramov) 0.9172281E-03 Ex_ueg -0.3954939E-03 Ec_ueg -0.8379716E-04 Delta_ex -0.5791202E-03 Delta_ec 0.3209287E-03 Delta_et -0.1615202E-02 Pxc 0.4719658E+01 Qxc -0.1804514E+01 3,+1 107 3 -1 1.157686 -1.078887 3.080010 Rho 0.1142487E+00 |GRAD(Rho)| 0.3326620E-13 GRAD(Rho)x -0.2187746E-13 GRAD(Rho)y -0.2504534E-13 GRAD(Rho)z -0.8648020E-15 Laplacian 0.5005365E+00 (-1/4)Del**2(Rho)) -0.1251341E+00 Diamond 0.7644199E+00 Metallicity 0.3703360E+01 Ellipticity 0.1534247E-01 Gb(Abramov) 0.1606589E+00 Vb(Abramov) -0.1961837E+00 Hb(Abramov) -0.3552476E-01 Ex_ueg -0.4094366E-01 Ec_ueg -0.6195990E-02 Delta_ex -0.5080914E-01 Delta_ec 0.1440186E-01 Delta_et -0.1847906E+00 Pxc 0.6608089E+01 Qxc -0.3527957E+01 3,-1 108 3 -1 1.586186 -3.326319 -0.313199 Rho 0.1095015E+00 |GRAD(Rho)| 0.3125921E-15 GRAD(Rho)x 0.1717376E-15 GRAD(Rho)y 0.2604796E-15 GRAD(Rho)z 0.1924544E-16 Laplacian 0.4400288E+00 (-1/4)Del**2(Rho)) -0.1100072E+00 Diamond 0.6332978E+00 Metallicity 0.3924934E+01 Ellipticity 0.9369206E-02 Gb(Abramov) 0.1453000E+00 Vb(Abramov) -0.1805927E+00 Hb(Abramov) -0.3529277E-01 Ex_ueg -0.3869118E-01 Ec_ueg -0.5904130E-02 Delta_ex -0.4414835E-01 Delta_ec 0.1263915E-01 Delta_et -0.1606507E+00 Pxc 0.6553240E+01 Qxc -0.3492985E+01 3,-1 109 3 -1 2.311724 -2.627756 0.859697 Rho 0.7606091E-01 |GRAD(Rho)| 0.5250033E-15 GRAD(Rho)x -0.2325986E-15 GRAD(Rho)y -0.4100685E-15 GRAD(Rho)z -0.2310198E-15 Laplacian 0.3170989E+00 (-1/4)Del**2(Rho)) -0.7927472E-01 Diamond 0.2875438E+00 Metallicity 0.2967251E+01 Ellipticity 0.1088108E-01 Gb(Abramov) 0.9205449E-01 Vb(Abramov) -0.1048342E+00 Hb(Abramov) -0.1277976E-01 Ex_ueg -0.2380129E-01 Ec_ueg -0.3899416E-02 Delta_ex -0.2913433E-01 Delta_ec 0.9558496E-02 Delta_et -0.1121170E+00 Pxc 0.6103808E+01 Qxc -0.3048004E+01 3,-1 110 3 -1 2.329478 -2.364110 -1.226563 Rho 0.1986160E+00 |GRAD(Rho)| 0.3608342E-12 GRAD(Rho)x 0.2827521E-13 GRAD(Rho)y -0.1069724E-12 GRAD(Rho)z 0.3434512E-12 Laplacian 0.7772435E+00 (-1/4)Del**2(Rho)) -0.1943109E+00 Diamond 0.2176913E+01 Metallicity 0.5994412E+01 Ellipticity 0.1119551E-01 Gb(Abramov) 0.3236705E+00 Vb(Abramov) -0.4530301E+00 Hb(Abramov) -0.1293596E+00 Ex_ueg -0.8558628E-01 Ec_ueg -0.1162545E-01 Delta_ex -0.8934165E-01 Delta_ec 0.1796872E-01 Delta_et -0.2456593E+00 Pxc 0.7361973E+01 Qxc -0.4972065E+01 3,-1 111 3 -1 2.043864 2.898969 -0.280381 Rho 0.1108758E+00 |GRAD(Rho)| 0.2484492E-15 GRAD(Rho)x 0.1721035E-15 GRAD(Rho)y -0.1788663E-15 GRAD(Rho)z -0.1068871E-16 Laplacian 0.4240639E+00 (-1/4)Del**2(Rho)) -0.1060160E+00 Diamond 0.6078921E+00 Metallicity 0.4158240E+01 Ellipticity 0.2340647E-01 Gb(Abramov) 0.1441506E+00 Vb(Abramov) -0.1822853E+00 Hb(Abramov) -0.3813465E-01 Ex_ueg -0.3933996E-01 Ec_ueg -0.5988450E-02 Delta_ex -0.4249657E-01 Delta_ec 0.1183643E-01 Delta_et -0.1503846E+00 Pxc 0.6569306E+01 Qxc -0.3590318E+01 3,-1 112 3 -1 2.302210 1.083187 0.490189 Rho 0.3795456E-01 |GRAD(Rho)| 0.3504334E-15 GRAD(Rho)x 0.3430189E-15 GRAD(Rho)y 0.6322990E-16 GRAD(Rho)z -0.3381700E-16 Laplacian 0.1429659E+00 (-1/4)Del**2(Rho)) -0.3574148E-01 Diamond 0.4743113E-01 Metallicity 0.2066112E+01 Ellipticity 0.9397959E-01 Gb(Abramov) 0.3613530E-01 Vb(Abramov) -0.3652913E-01 Hb(Abramov) -0.3938237E-03 Ex_ueg -0.9420421E-02 Ec_ueg -0.1760757E-02 Delta_ex -0.1083767E-01 Delta_ec 0.4002146E-02 Delta_et -0.3919230E-01 Pxc 0.5350212E+01 Qxc -0.2707966E+01 3,-1 113 3 +1 2.177983 1.683662 0.171228 Rho 0.2936160E-01 |GRAD(Rho)| 0.3849064E-16 GRAD(Rho)x 0.2933417E-16 GRAD(Rho)y 0.2253773E-16 GRAD(Rho)z -0.1063422E-16 Laplacian 0.1132403E+00 (-1/4)Del**2(Rho)) -0.2831008E-01 Diamond 0.1742769E-01 Metallicity 0.1700507E+01 Ellipticity -0.3813292E+01 Gb(Abramov) 0.2689696E-01 Vb(Abramov) -0.2548385E-01 Hb(Abramov) 0.1413113E-02 Ex_ueg -0.6689978E-02 Ec_ueg -0.1310725E-02 Delta_ex -0.7261146E-02 Delta_ec 0.1756444E-02 Delta_et -0.1613559E-01 Pxc 0.5104029E+01 Qxc -0.4134004E+01 3,+1 114 3 -1 2.844204 -1.594631 -0.096569 Rho 0.7325406E-01 |GRAD(Rho)| 0.1410198E-15 GRAD(Rho)x -0.7083906E-16 GRAD(Rho)y -0.1177240E-15 GRAD(Rho)z -0.3177221E-16 Laplacian 0.3334029E+00 (-1/4)Del**2(Rho)) -0.8335074E-01 Diamond 0.3031128E+00 Metallicity 0.2650716E+01 Ellipticity 0.2502403E-01 Gb(Abramov) 0.9239035E-01 Vb(Abramov) -0.1014300E+00 Hb(Abramov) -0.9039613E-02 Ex_ueg -0.2263744E-01 Ec_ueg -0.3735770E-02 Delta_ex -0.3074678E-01 Delta_ec 0.1078588E-01 Delta_et -0.1258556E+00 Pxc 0.6059644E+01 Qxc -0.2850650E+01 3,-1 115 3 -1 3.244209 1.895859 0.062825 Rho 0.1674572E+00 |GRAD(Rho)| 0.6226943E-13 GRAD(Rho)x 0.6071132E-13 GRAD(Rho)y -0.1332097E-13 GRAD(Rho)z 0.3764147E-14 Laplacian 0.6476349E+00 (-1/4)Del**2(Rho)) -0.1619087E+00 Diamond 0.1500170E+01 Metallicity 0.5413226E+01 Ellipticity 0.5820076E-01 Gb(Abramov) 0.2540139E+00 Vb(Abramov) -0.3461191E+00 Hb(Abramov) -0.9210517E-01 Ex_ueg -0.6816953E-01 Ec_ueg -0.9570240E-02 Delta_ex -0.7149086E-01 Delta_ec 0.1601531E-01 Delta_et -0.2163445E+00 Pxc 0.7123074E+01 Qxc -0.4463907E+01 3,-1 116 3 -1 3.184734 -3.200422 -0.282711 Rho 0.1999420E+00 |GRAD(Rho)| 0.2513064E-15 GRAD(Rho)x -0.2498002E-15 GRAD(Rho)y 0.2743031E-16 GRAD(Rho)z -0.1532283E-17 Laplacian 0.7540640E+00 (-1/4)Del**2(Rho)) -0.1885160E+00 Diamond 0.2149889E+01 Metallicity 0.6247579E+01 Ellipticity 0.2501962E-01 Gb(Abramov) 0.3219721E+00 Vb(Abramov) -0.4554282E+00 Hb(Abramov) -0.1334561E+00 Ex_ueg -0.8634897E-01 Ec_ueg -0.1171414E-01 Delta_ex -0.8696711E-01 Delta_ec 0.1765481E-01 Delta_et -0.2423822E+00 Pxc 0.7371348E+01 Qxc -0.4925973E+01 3,-1 117 3 -1 3.404889 0.142273 0.281745 Rho 0.1913757E+00 |GRAD(Rho)| 0.6007340E-15 GRAD(Rho)x 0.8802366E-16 GRAD(Rho)y 0.5448116E-15 GRAD(Rho)z 0.2373048E-15 Laplacian 0.7822207E+00 (-1/4)Del**2(Rho)) -0.1955552E+00 Diamond 0.2070759E+01 Metallicity 0.5598805E+01 Ellipticity 0.3159985E-01 Gb(Abramov) 0.3128493E+00 Vb(Abramov) -0.4301435E+00 Hb(Abramov) -0.1172942E+00 Ex_ueg -0.8145184E-01 Ec_ueg -0.1114296E-01 Delta_ex -0.8888963E-01 Delta_ec 0.1795354E-01 Delta_et -0.2436667E+00 Pxc 0.7309711E+01 Qxc -0.4951092E+01 3,-1 118 3 -1 3.438006 1.243003 1.465101 Rho 0.2017845E+00 |GRAD(Rho)| 0.2406804E-15 GRAD(Rho)x 0.1459065E-15 GRAD(Rho)y -0.2527546E-16 GRAD(Rho)z -0.1897354E-15 Laplacian 0.7541826E+00 (-1/4)Del**2(Rho)) -0.1885456E+00 Diamond 0.2191189E+01 Metallicity 0.6342828E+01 Ellipticity 0.5071588E-01 Gb(Abramov) 0.3250159E+00 Vb(Abramov) -0.4614861E+00 Hb(Abramov) -0.1364702E+00 Ex_ueg -0.8741153E-01 Ec_ueg -0.1183752E-01 Delta_ex -0.8729971E-01 Delta_ec 0.1781833E-01 Delta_et -0.2455254E+00 Pxc 0.7384276E+01 Qxc -0.4899434E+01 3,-1 119 3 -1 -4.324512 -1.184425 -0.182177 Rho 0.2279975E+00 |GRAD(Rho)| 0.5638680E-14 GRAD(Rho)x -0.5567487E-14 GRAD(Rho)y -0.3481373E-15 GRAD(Rho)z -0.8225571E-15 Laplacian 0.8443869E+00 (-1/4)Del**2(Rho)) -0.2110967E+00 Diamond 0.2804391E+01 Metallicity 0.6944196E+01 Ellipticity 0.2160215E-01 Gb(Abramov) 0.3850473E+00 Vb(Abramov) -0.5589979E+00 Hb(Abramov) -0.1739506E+00 Ex_ueg -0.1028708E+00 Ec_ueg -0.1361336E-01 Delta_ex -0.1006471E+00 Delta_ec 0.1890344E-01 Delta_et -0.2611642E+00 Pxc 0.7556600E+01 Qxc -0.5324274E+01 3,-1 120 3 -1 -1.733904 2.803757 0.256247 Rho 0.1508123E+00 |GRAD(Rho)| 0.9791193E-15 GRAD(Rho)x 0.5366530E-15 GRAD(Rho)y -0.8187285E-15 GRAD(Rho)z 0.1902097E-16 Laplacian 0.6475957E+00 (-1/4)Del**2(Rho)) -0.1618989E+00 Diamond 0.1308233E+01 Metallicity 0.4546779E+01 Ellipticity 0.3599845E-01 Gb(Abramov) 0.2306191E+00 Vb(Abramov) -0.2993392E+00 Hb(Abramov) -0.6872014E-01 Ex_ueg -0.5928809E-01 Ec_ueg -0.8495534E-02 Delta_ex -0.6951289E-01 Delta_ec 0.1618541E-01 Delta_et -0.2151014E+00 Pxc 0.6978736E+01 Qxc -0.4294788E+01 3,-1 121 3 -1 -1.313534 0.961947 3.118600 Rho 0.9567642E-01 |GRAD(Rho)| 0.1192719E-14 GRAD(Rho)x -0.8709735E-15 GRAD(Rho)y -0.8120810E-15 GRAD(Rho)z -0.6713922E-16 Laplacian 0.4211054E+00 (-1/4)Del**2(Rho)) -0.1052764E+00 Diamond 0.5181600E+00 Metallicity 0.3275145E+01 Ellipticity 0.3487606E-01 Gb(Abramov) 0.1276501E+00 Vb(Abramov) -0.1500239E+00 Hb(Abramov) -0.2237376E-01 Ex_ueg -0.3231902E-01 Ec_ueg -0.5063897E-02 Delta_ex -0.4101126E-01 Delta_ec 0.1255726E-01 Delta_et -0.1553988E+00 Pxc 0.6382243E+01 Qxc -0.3265940E+01 3,-1 122 3 -1 -2.082272 1.440719 0.467666 Rho 0.5427274E-01 |GRAD(Rho)| 0.1206091E-14 GRAD(Rho)x -0.6020494E-15 GRAD(Rho)y 0.1041353E-14 GRAD(Rho)z 0.8817950E-16 Laplacian 0.2102785E+00 (-1/4)Del**2(Rho)) -0.5256961E-01 Diamond 0.1158652E+00 Metallicity 0.2549498E+01 Ellipticity 0.3249009E-01 Gb(Abramov) 0.5738410E-01 Vb(Abramov) -0.6219858E-01 Hb(Abramov) -0.4814481E-02 Ex_ueg -0.1517612E-01 Ec_ueg -0.2652382E-02 Delta_ex -0.1754317E-01 Delta_ec 0.6033867E-02 Delta_et -0.6491213E-01 Pxc 0.5721695E+01 Qxc -0.2907450E+01 3,-1 123 3 -1 1.562938 2.009263 3.856213 Rho 0.2350924E+00 |GRAD(Rho)| 0.1165144E-12 GRAD(Rho)x -0.3623496E-13 GRAD(Rho)y -0.4290988E-13 GRAD(Rho)z -0.1020851E-12 Laplacian 0.8472673E+00 (-1/4)Del**2(Rho)) -0.2118168E+00 Diamond 0.2926765E+01 Metallicity 0.7283223E+01 Ellipticity 0.9144385E-02 Gb(Abramov) 0.3983294E+00 Vb(Abramov) -0.5848420E+00 Hb(Abramov) -0.1865126E+00 Ex_ueg -0.1071609E+00 Ec_ueg -0.1410052E-01 Delta_ex -0.1018377E+00 Delta_ec 0.1886855E-01 Delta_et -0.2613239E+00 Pxc 0.7599784E+01 Qxc -0.5397221E+01 3,-1 124 3 -1 4.526594 1.153112 0.412021 Rho 0.2353015E+00 |GRAD(Rho)| 0.1268456E-13 GRAD(Rho)x 0.7170371E-14 GRAD(Rho)y 0.1029715E-13 GRAD(Rho)z 0.1858119E-14 Laplacian 0.8669001E+00 (-1/4)Del**2(Rho)) -0.2167250E+00 Diamond 0.2979305E+01 Metallicity 0.7128837E+01 Ellipticity 0.9933790E-02 Gb(Abramov) 0.4019829E+00 Vb(Abramov) -0.5872408E+00 Hb(Abramov) -0.1852579E+00 Ex_ueg -0.1072881E+00 Ec_ueg -0.1411493E-01 Delta_ex -0.1041206E+00 Delta_ec 0.1912036E-01 Delta_et -0.2640458E+00 Pxc 0.7601036E+01 Qxc -0.5445536E+01 3,-1 125 3 -1 -3.148954 3.300517 0.272747 Rho 0.2354312E+00 |GRAD(Rho)| 0.8962449E-15 GRAD(Rho)x 0.2564680E-15 GRAD(Rho)y -0.8585797E-15 GRAD(Rho)z 0.1788934E-16 Laplacian 0.8851001E+00 (-1/4)Del**2(Rho)) -0.2212750E+00 Diamond 0.3032581E+01 Metallicity 0.6988663E+01 Ellipticity 0.5263251E-03 Gb(Abramov) 0.4052528E+00 Vb(Abramov) -0.5892306E+00 Hb(Abramov) -0.1839778E+00 Ex_ueg -0.1073669E+00 Ec_ueg -0.1412386E-01 Delta_ex -0.1062602E+00 Delta_ec 0.1940853E-01 Delta_et -0.2675527E+00 Pxc 0.7601812E+01 Qxc -0.5474923E+01 3,-1 126 3 -1 -1.633175 -2.961733 0.295061 Rho 0.1167762E+00 |GRAD(Rho)| 0.1637616E-12 GRAD(Rho)x 0.9331725E-13 GRAD(Rho)y -0.1324421E-12 GRAD(Rho)z 0.2385071E-13 Laplacian 0.5214524E+00 (-1/4)Del**2(Rho)) -0.1303631E+00 Diamond 0.7990278E+00 Metallicity 0.3686852E+01 Ellipticity 0.4363110E-01 Gb(Abramov) 0.1670136E+00 Vb(Abramov) -0.2036642E+00 Hb(Abramov) -0.3665055E-01 Ex_ueg -0.4215582E-01 Ec_ueg -0.6352051E-02 Delta_ex -0.5294544E-01 Delta_ec 0.1446865E-01 Delta_et -0.1857382E+00 Pxc 0.6636567E+01 Qxc -0.3659322E+01 3,-1 127 3 -1 -0.771573 0.211009 0.112684 Rho 0.1566981E+00 |GRAD(Rho)| 0.1402699E-14 GRAD(Rho)x -0.1228184E-14 GRAD(Rho)y 0.5438358E-15 GRAD(Rho)z 0.4041906E-15 Laplacian 0.3706029E+00 (-1/4)Del**2(Rho)) -0.9265073E-01 Diamond 0.8087124E+00 Metallicity 0.8468583E+01 Ellipticity 0.3580259E-02 Gb(Abramov) 0.1925372E+00 Vb(Abramov) -0.2924237E+00 Hb(Abramov) -0.9988649E-01 Ex_ueg -0.6239314E-01 Ec_ueg -0.8873661E-02 Delta_ex -0.4039211E-01 Delta_ec 0.9589970E-02 Delta_et -0.1291285E+00 Pxc 0.7031274E+01 Qxc -0.4211912E+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 78 126 73 85 71 116 96 104 70 105 111 103 59 61 65 121 66 57 101 114 110 109 108 123 94 89 88 90 102 125 122 120 49 60 46 54 52 48 55 119 80 99 107 77 98 72 112 117 124 118 115 86 82 42 67 92 84 91 127 1 1 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 13 13 14 14 14 14 15 16 13 24 33 39 41 5 15 23 25 26 34 40 16 21 22 27 35 38 13 18 28 29 39 8 15 20 27 31 40 9 16 25 32 38 16 17 24 32 35 37 13 19 20 22 29 33 15 18 30 31 34 29 36 17 23 28 36 36 36 2.383188 1.998947 1.875889 1.920041 1.794926 1.813849 2.254835 1.755509 1.969747 1.758044 2.043468 2.165834 2.564438 1.792022 1.879404 2.080995 1.931948 2.236438 2.427939 2.174231 1.815783 2.195142 2.041927 1.751718 2.580903 1.883427 1.838401 2.195006 1.872971 1.749983 2.344055 1.905082 1.841852 1.795793 2.361544 1.769302 1.899517 2.156150 2.058664 1.763265 2.639875 1.795750 2.009467 2.071582 1.886788 2.072996 2.496805 1.818631 1.750360 1.808099 1.880182 2.632954 1.734580 3.062114 3.051083 3.235383 1.645945 1.769688 1.774313 2.385413 1.999128 1.876016 1.920367 1.794938 1.813879 2.256008 1.755541 1.970028 1.758072 2.044201 2.166344 2.565983 1.792040 1.879594 2.081187 1.932359 2.237186 2.429796 2.174378 1.815844 2.195465 2.042289 1.751728 2.582639 1.883710 1.838663 2.195929 1.873575 1.749995 2.346025 1.905329 1.842291 1.795918 2.362594 1.769487 1.899702 2.156935 2.059211 1.763285 2.641247 1.795766 2.009743 2.071753 1.887051 2.073481 2.498407 1.818766 1.750371 1.808369 1.880664 2.635169 1.734637 3.089338 3.080127 3.280567 1.645954 1.769721 1.774384 29 25 29 27 24 23 30 24 26 27 27 28 31 26 28 25 26 27 29 26 23 27 26 25 32 26 24 28 25 23 27 26 24 27 29 24 26 28 26 23 31 28 27 25 28 28 29 25 24 23 25 33 24 33 33 35 23 25 23 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 Ta O W Ta Ta W W O O W Ta W O O O O O O O O O O O O O O O O O O O O O O O As O O O O O 2.1977 -0.9814 2.3787 2.1762 2.0310 2.4191 2.4369 -0.8396 -0.8200 2.3427 2.1566 2.4371 -1.0747 -0.8795 -1.0803 -1.0898 -0.8327 -0.9680 -0.9521 -0.9930 -0.9381 -1.0164 -0.7931 -1.0286 -1.0139 -0.8274 -0.9725 -0.9678 -1.0287 -0.8337 -0.9465 -0.9633 -1.0242 -1.0019 -1.0438 2.1029 -0.8563 -0.9225 -1.0503 -0.9944 -0.9445 2.1169 1.9346 2.1353 2.1230 2.1560 2.1134 2.0998 1.9596 1.9609 2.1396 2.1328 2.0898 1.9327 1.9569 1.9294 1.9272 1.9526 1.9357 1.9407 1.9279 1.9425 1.9259 1.9565 1.9237 1.9249 1.9571 1.9347 1.9329 1.9311 1.9613 1.9509 1.9443 1.9355 1.9405 1.9317 0.9009 1.9532 1.9554 1.9296 1.9405 1.9425 6.0804 5.0227 6.1040 6.0789 6.1070 6.1045 6.1018 4.8467 4.8250 6.1139 6.0911 6.1067 5.1106 4.8894 5.1178 5.1306 4.8485 5.0029 4.9852 5.0367 4.9688 5.0650 4.8030 5.0791 5.0610 4.8378 5.0071 5.0105 5.0734 4.8383 4.9600 4.9856 5.0584 5.0282 5.0861 1.4406 4.8716 4.9310 5.0931 5.0255 4.9753 2.5729 0.0242 3.3534 2.5890 2.6735 3.3340 3.3338 0.0334 0.0341 3.3750 2.5861 3.3390 0.0315 0.0332 0.0331 0.0319 0.0317 0.0294 0.0263 0.0284 0.0269 0.0255 0.0337 0.0258 0.0280 0.0325 0.0308 0.0244 0.0242 0.0341 0.0356 0.0333 0.0304 0.0331 0.0260 10.5556 0.0316 0.0361 0.0276 0.0284 0.0267 14.0320 0.0000 14.0285 14.0329 14.0324 14.0289 14.0277 0.0000 0.0000 14.0288 14.0334 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 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 Ta O W Ta Ta W W O O W Ta W O O O O O O O O O O O O O O O O O O O O O O O As O O O O O 2.297590 -1.087149 2.482308 2.326432 2.307623 2.475895 2.439135 -0.881484 -0.864689 2.464261 2.336414 2.424781 -1.108685 -1.017721 -1.098504 -1.107404 -0.907654 -0.987128 -1.038728 -1.009993 -1.020095 -1.045969 -0.859581 -1.031799 -0.998995 -0.878269 -0.979875 -1.070179 -1.073952 -0.876982 -0.937513 -0.960170 -1.026262 -0.973390 -1.051851 2.267294 -0.914402 -0.922112 -1.062848 -0.999748 -1.028601 1.835123 -1.029221 1.945532 1.829253 1.853847 1.925111 1.922278 -0.788273 -0.760560 1.933059 1.840999 1.911683 -0.765505 -0.878978 -0.756071 -0.757351 -0.822186 -0.749505 -0.976957 -0.752908 -0.952064 -0.814604 -0.767495 -0.769745 -0.729841 -0.786082 -0.754557 -1.016423 -0.912563 -0.772451 -0.785508 -0.795966 -0.879809 -0.795937 -0.880157 1.745652 -0.826600 -0.777405 -0.894898 -0.832613 -0.960305 1.972630 -1.015879 2.040630 1.920720 1.958659 2.020529 2.022489 -0.751761 -0.744032 2.028327 1.940079 2.011647 -0.845724 -0.830224 -0.808633 -0.821597 -0.832643 -0.843650 -0.944379 -0.855213 -0.920018 -0.914965 -0.771463 -0.881873 -0.848841 -0.764531 -0.835984 -1.032200 -0.965271 -0.750659 -0.795956 -0.831160 -0.900250 -0.844041 -0.945151 1.741218 -0.799167 -0.773543 -0.949972 -0.889461 -0.948685 -3.41958268 18.27704995 -30.60810079 35.81340440 -20.64015821 22.89909456 13.64991705 -32.22369386 10.40389454 52.86385207 -287.9823 331.4140 -18.7024 -333.4532 -61.4598 -370.1837 Jun19-2024 18:04:25 Nodes: 1 Procs: 1 Jun19-2024 18:04:32 Nodes: 1 Procs: 1 0 Jun19-2024 18:04:40 Nodes: 1 Procs: 1 Jun19-2024 18:04:45 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun19-2024 18:04:49 Nodes: 1 Procs: 1 Jun19-2024 18:04:53 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun19-2024 18:04:58 Nodes: 1 Procs: 1 Jun19-2024 18:05:00 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun19-2024 18:05:05 Nodes: 1 Procs: 5 *** (NO TITLE) *** -7 -13.06706946 -13.37855226 -13.37936548 -13.47476792 -13.52399014 -13.54371200 -13.56649653 -13.57977971 -13.58602897 -13.59353720 -13.59611649 -13.59859962 -13.60003765 -13.60089826 -13.60168996 -13.60211278 -13.60250779 -13.60279491 -13.60312203 -13.60334025 -13.60357087 -13.60366445 -13.60373998 -13.60380268 -13.60385091 -13.60389626 -13.60390877 -13.60392573 -13.60395021 -13.60395238 -13.60396147 -13.60399284 -13.60401115 -13.60401620 -13.60402073 -13.60402232 -13.60402075 -13.60402433 -13.60402078 -13.60401689 -13.60400670 -13.60400065 GEOMETRY CONVERGED