ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 13:13:00 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.76 0.05 1.31 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 Jun19-2024 13:13:00 Nodes: 1 Procs: 1 Jun19-2024 13:13:02 Nodes: 1 Procs: 1 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 13:13:04 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.48 0.07 1.83 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 13:13:00 Nodes: 1 Procs: 1 Jun19-2024 13:13:02 Nodes: 1 Procs: 1 0 Jun19-2024 13:13:04 Nodes: 1 Procs: 1 Jun19-2024 13:13:05 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 13:13:08 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 2.68 0.09 3.36 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 13:13:00 Nodes: 1 Procs: 1 Jun19-2024 13:13:02 Nodes: 1 Procs: 1 0 Jun19-2024 13:13:04 Nodes: 1 Procs: 1 Jun19-2024 13:13:05 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun19-2024 13:13:08 Nodes: 1 Procs: 1 Jun19-2024 13:13:11 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 13:13:15 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 2.67 0.09 3.37 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 13:13:00 Nodes: 1 Procs: 1 Jun19-2024 13:13:02 Nodes: 1 Procs: 1 0 Jun19-2024 13:13:04 Nodes: 1 Procs: 1 Jun19-2024 13:13:05 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun19-2024 13:13:08 Nodes: 1 Procs: 1 Jun19-2024 13:13:11 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun19-2024 13:13:15 Nodes: 1 Procs: 1 Jun19-2024 13:13:17 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 13:13:21 Hydrogen (TZP) c5-24 c5-24 c5-24 c5-24 c5-24 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.00 0.05 1.39 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 13:13:00 Nodes: 1 Procs: 1 Jun19-2024 13:13:02 Nodes: 1 Procs: 1 0 Jun19-2024 13:13:04 Nodes: 1 Procs: 1 Jun19-2024 13:13:05 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun19-2024 13:13:08 Nodes: 1 Procs: 1 Jun19-2024 13:13:11 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun19-2024 13:13:15 Nodes: 1 Procs: 1 Jun19-2024 13:13:17 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun19-2024 13:13:21 Nodes: 1 Procs: 1 Jun19-2024 13:13:23 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 13:13:27 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP TZP 2216.7866999999987 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3,-3 4 3 -3 3.612992 -3.833199 -0.193805 Rho 0.3191072E+03 3,-3 5 3 -3 3.542009 4.060747 0.205715 Rho 0.3191828E+03 3,-3 6 3 -3 -3.624359 4.148893 0.039322 Rho 0.3193246E+03 3,-3 7 3 -3 1.017447 -1.017151 1.008583 Rho 0.3190105E+03 3,-3 8 3 -3 -1.166061 -1.142433 -0.783049 Rho 0.3192615E+03 3,-3 9 3 -3 0.900201 0.909983 -0.969475 Rho 0.3190155E+03 3,-3 10 3 -3 -0.919478 0.987343 1.036380 Rho 0.3189939E+03 3,-3 11 3 -3 -3.095902 -0.984903 0.889035 Rho 0.3188012E+03 3,-3 12 3 -3 2.530818 -1.255279 -1.450322 Rho 0.3188445E+03 3,-3 13 3 -3 4.104494 0.314439 3.606779 Rho 0.3192817E+03 3,-3 14 3 -3 2.981216 1.276485 1.225027 Rho 0.3188370E+03 3,-3 15 3 -3 0.213300 3.524716 4.085995 Rho 0.3193246E+03 3,-3 16 3 -3 1.201806 1.101895 3.159369 Rho 0.3190193E+03 3,-3 17 3 -3 -1.176466 0.945189 -3.036156 Rho 0.3192977E+03 3,-3 18 3 -3 -1.261196 -1.261079 2.849822 Rho 0.3188027E+03 3,-3 19 3 -3 -1.411512 2.803008 -1.131515 Rho 0.3187991E+03 3,-3 20 3 -3 -0.368509 3.460745 -3.819055 Rho 0.3192866E+03 3,-3 21 3 -3 1.048038 3.136733 1.385574 Rho 0.3188495E+03 3,-3 22 3 -3 0.999468 -3.637029 -1.213141 Rho 0.3191361E+03 3,-3 23 3 -3 3.585209 -1.431424 1.489824 Rho 0.3191895E+03 3,-3 24 3 -3 3.937462 -0.098816 -3.597437 Rho 0.3193067E+03 3,-3 25 3 -3 3.549912 1.591087 -1.390850 Rho 0.3190119E+03 3,-3 26 3 -3 -3.409016 1.614815 1.268525 Rho 0.3189981E+03 3,-3 27 3 -3 1.829845 -1.373217 3.635381 Rho 0.3189175E+03 3,-3 28 3 -3 1.484613 1.256552 -3.407818 Rho 0.3189464E+03 3,-3 29 3 -3 -1.612609 1.450408 3.368914 Rho 0.3189496E+03 3,-3 30 3 -3 -3.873749 -0.225136 3.459122 Rho 0.3193472E+03 3,-3 31 3 -3 -1.476386 3.642778 1.769093 Rho 0.3190876E+03 3,-3 32 3 -3 1.246056 -3.510097 1.634850 Rho 0.3188638E+03 3,-3 33 3 -3 1.294147 3.337538 -1.522506 Rho 0.3189213E+03 3,-3 34 3 -3 -0.000882 -3.520420 4.234839 Rho 0.3191734E+03 3,-3 35 3 -3 -0.098160 2.258929 -2.578178 Rho 0.4361413E+07 3,-3 36 3 -3 0.006656 2.402826 2.774512 Rho 0.4361415E+07 3,-3 37 3 -3 -2.438421 2.936303 0.416938 Rho 0.4361416E+07 3,-3 38 3 -3 -2.539338 0.044874 2.382514 Rho 0.4361414E+07 3,-3 39 3 -3 2.863264 -0.122295 2.459372 Rho 0.4361415E+07 3,-3 40 3 -3 2.745602 0.305645 -2.393965 Rho 0.4361416E+07 3,-3 41 3 -3 -0.080256 -0.137478 -0.009312 Rho 0.4276098E+05 3,-3 42 3 -3 -2.389624 -1.087071 0.134666 Rho 0.4018877E+00 3,-3 43 3 +1 -0.613273 1.568902 -0.524629 Rho 0.8716552E-02 |GRAD(Rho)| 0.2551777E-13 GRAD(Rho)x 0.4960845E-14 GRAD(Rho)y -0.2224009E-13 GRAD(Rho)z 0.1148585E-13 Laplacian 0.3490665E-01 (-1/4)Del**2(Rho)) -0.8726662E-02 Diamond 0.9419369E-03 Metallicity 0.7288076E+00 Ellipticity -0.1408386E+01 Gb(Abramov) 0.6877784E-02 Vb(Abramov) -0.5028906E-02 Hb(Abramov) 0.1848878E-02 Ex_ueg -0.1324885E-02 Ec_ueg -0.3101980E-03 Delta_ex -0.1595911E-02 Delta_ec 0.4836806E-03 Delta_et -0.3323471E-02 Pxc 0.4271093E+01 Qxc -0.3299514E+01 3,+1 44 3 +1 0.574271 0.434189 1.783146 Rho 0.7276459E-02 |GRAD(Rho)| 0.2723818E-13 GRAD(Rho)x -0.1333918E-13 GRAD(Rho)y -0.2364965E-13 GRAD(Rho)z -0.2163162E-14 Laplacian 0.2852449E-01 (-1/4)Del**2(Rho)) -0.7131122E-02 Diamond 0.6138874E-03 Metallicity 0.6600784E+00 Ellipticity -0.1386691E+01 Gb(Abramov) 0.5538598E-02 Vb(Abramov) -0.3946074E-02 Hb(Abramov) 0.1592524E-02 Ex_ueg -0.1041386E-02 Ec_ueg -0.2461562E-03 Delta_ex -0.1252835E-02 Delta_ec 0.4072727E-03 Delta_et -0.2660985E-02 Pxc 0.4230591E+01 Qxc -0.3076158E+01 3,+1 45 3 -1 -3.080263 3.592451 0.212734 Rho 0.2435834E+00 |GRAD(Rho)| 0.6927164E-08 GRAD(Rho)x -0.4727866E-08 GRAD(Rho)y 0.4834065E-08 GRAD(Rho)z -0.1504896E-08 Laplacian 0.8852412E+00 (-1/4)Del**2(Rho)) -0.2213103E+00 Diamond 0.3177045E+01 Metallicity 0.7395446E+01 Ellipticity 0.6208385E-02 Gb(Abramov) 0.4203216E+00 Vb(Abramov) -0.6193329E+00 Hb(Abramov) -0.1990113E+00 Ex_ueg -0.1123523E+00 Ec_ueg -0.1468718E-01 Delta_ex -0.1073173E+00 Delta_ec 0.1937506E-01 Delta_et -0.2680800E+00 Pxc 0.7649688E+01 Qxc -0.5538940E+01 3,-1 46 3 -1 -2.972699 0.875637 1.792410 Rho 0.9359861E-01 |GRAD(Rho)| 0.5861850E-15 GRAD(Rho)x 0.2461274E-15 GRAD(Rho)y -0.3742429E-15 GRAD(Rho)z 0.3781223E-15 Laplacian 0.3583763E+00 (-1/4)Del**2(Rho)) -0.8959408E-01 Diamond 0.4124011E+00 Metallicity 0.3710134E+01 Ellipticity 0.1256746E-02 Gb(Abramov) 0.1151304E+00 Vb(Abramov) -0.1406667E+00 Hb(Abramov) -0.2553631E-01 Ex_ueg -0.3138660E-01 Ec_ueg -0.4938938E-02 Delta_ex -0.3440984E-01 Delta_ec 0.1016837E-01 Delta_et -0.1246628E+00 Pxc 0.6354929E+01 Qxc -0.3384008E+01 3,-1 47 3 +1 1.664143 0.538045 0.540264 Rho 0.7217658E-02 |GRAD(Rho)| 0.5147454E-17 GRAD(Rho)x 0.1367892E-17 GRAD(Rho)y -0.3718483E-17 GRAD(Rho)z 0.3286037E-17 Laplacian 0.2787408E-01 (-1/4)Del**2(Rho)) -0.6968519E-02 Diamond 0.5971837E-03 Metallicity 0.6664075E+00 Ellipticity -0.1405754E+01 Gb(Abramov) 0.5419658E-02 Vb(Abramov) -0.3870798E-02 Hb(Abramov) 0.1548861E-02 Ex_ueg -0.1030181E-02 Ec_ueg -0.2435615E-03 Delta_ex -0.1224007E-02 Delta_ec 0.4019232E-03 Delta_et -0.2617177E-02 Pxc 0.4229654E+01 Qxc -0.3045376E+01 3,+1 48 3 -1 -2.811829 -0.494341 1.572073 Rho 0.1623215E+00 |GRAD(Rho)| 0.9451892E-13 GRAD(Rho)x -0.6682185E-13 GRAD(Rho)y 0.2856867E-13 GRAD(Rho)z -0.6043590E-13 Laplacian 0.6210642E+00 (-1/4)Del**2(Rho)) -0.1552660E+00 Diamond 0.1402174E+01 Metallicity 0.5359245E+01 Ellipticity 0.8164249E-01 Gb(Abramov) 0.2421955E+00 Vb(Abramov) -0.3291249E+00 Hb(Abramov) -0.8692944E-01 Ex_ueg -0.6539631E-01 Ec_ueg -0.9236879E-02 Delta_ex -0.6817539E-01 Delta_ec 0.1574305E-01 Delta_et -0.2125308E+00 Pxc 0.7079914E+01 Qxc -0.4330506E+01 3,-1 49 3 -1 -3.261391 -0.099061 2.964217 Rho 0.2447022E+00 |GRAD(Rho)| 0.2828610E-12 GRAD(Rho)x 0.2135014E-12 GRAD(Rho)y 0.4707436E-13 GRAD(Rho)z -0.1794756E-12 Laplacian 0.9181774E+00 (-1/4)Del**2(Rho)) -0.2295444E+00 Diamond 0.3287826E+01 Metallicity 0.7184828E+01 Ellipticity 0.3632264E-02 Gb(Abramov) 0.4279024E+00 Vb(Abramov) -0.6262603E+00 Hb(Abramov) -0.1983580E+00 Ex_ueg -0.1130409E+00 Ec_ueg -0.1476477E-01 Delta_ex -0.1113107E+00 Delta_ec 0.1983077E-01 Delta_et -0.2733389E+00 Pxc 0.7656123E+01 Qxc -0.5613032E+01 3,-1 50 3 +1 -2.092674 1.486103 1.037262 Rho 0.2750799E-01 |GRAD(Rho)| 0.2975069E-16 GRAD(Rho)x 0.2929279E-16 GRAD(Rho)y -0.1189394E-17 GRAD(Rho)z -0.5061782E-17 Laplacian 0.1066577E+00 (-1/4)Del**2(Rho)) -0.2666444E-01 Diamond 0.1609418E-01 Metallicity 0.1619517E+01 Ellipticity -0.5469328E+01 Gb(Abramov) 0.2497354E-01 Vb(Abramov) -0.2328265E-01 Hb(Abramov) 0.1690895E-02 Ex_ueg -0.6132866E-02 Ec_ueg -0.1215798E-02 Delta_ex -0.6822993E-02 Delta_ec 0.1840896E-02 Delta_et -0.1662633E-01 Pxc 0.5044314E+01 Qxc -0.3706343E+01 3,+1 51 3 +1 -0.043152 2.892606 -0.001534 Rho 0.3880306E-02 |GRAD(Rho)| 0.1203666E-16 GRAD(Rho)x 0.6762056E-17 GRAD(Rho)y 0.1722238E-17 GRAD(Rho)z 0.9807639E-17 Laplacian 0.1524476E-01 (-1/4)Del**2(Rho)) -0.3811190E-02 Diamond 0.2113774E-03 Metallicity 0.4331143E+00 Ellipticity -0.1591222E+01 Gb(Abramov) 0.2815907E-02 Vb(Abramov) -0.1820624E-02 Hb(Abramov) 0.9952833E-03 Ex_ueg -0.4503392E-03 Ec_ueg -0.9905068E-04 Delta_ex -0.6683884E-03 Delta_ec 0.3835111E-03 Delta_et -0.1969531E-02 Pxc 0.4546553E+01 Qxc -0.1742814E+01 3,+1 52 3 -1 -1.998312 -1.088880 -0.129375 Rho 0.7193239E-01 |GRAD(Rho)| 0.1093976E-15 GRAD(Rho)x 0.1012469E-15 GRAD(Rho)y 0.1407499E-16 GRAD(Rho)z 0.3897192E-16 Laplacian 0.1347772E+00 (-1/4)Del**2(Rho)) -0.3369431E-01 Diamond 0.2153497E+00 Metallicity 0.6361176E+01 Ellipticity 0.1021948E-01 Gb(Abramov) 0.5818544E-01 Vb(Abramov) -0.8267658E-01 Hb(Abramov) -0.2449113E-01 Ex_ueg -0.2209451E-01 Ec_ueg -0.3658997E-02 Delta_ex -0.1491449E-01 Delta_ec 0.8900364E-02 Delta_et -0.1061485E+00 Pxc 0.6038406E+01 Qxc -0.1675717E+01 3,-1 53 3 +1 -1.706278 -0.309934 0.636015 Rho 0.1353316E-01 |GRAD(Rho)| 0.8741297E-15 GRAD(Rho)x 0.5638588E-15 GRAD(Rho)y -0.3749778E-15 GRAD(Rho)z 0.5527728E-15 Laplacian 0.5449627E-01 (-1/4)Del**2(Rho)) -0.1362407E-01 Diamond 0.2338105E-02 Metallicity 0.9718037E+00 Ellipticity -0.1433335E+01 Gb(Abramov) 0.1128936E-01 Vb(Abramov) -0.8954662E-02 Hb(Abramov) 0.2334703E-02 Ex_ueg -0.2381867E-02 Ec_ueg -0.5307998E-03 Delta_ex -0.2707013E-02 Delta_ec 0.6030111E-03 Delta_et -0.4730384E-02 Pxc 0.4487317E+01 Qxc -0.4489160E+01 3,+1 54 3 +1 -1.117857 2.273380 1.453511 Rho 0.2045925E-01 |GRAD(Rho)| 0.6775897E-14 GRAD(Rho)x 0.3520989E-14 GRAD(Rho)y 0.5048784E-14 GRAD(Rho)z -0.2832877E-14 Laplacian 0.7203748E-01 (-1/4)Del**2(Rho)) -0.1800937E-01 Diamond 0.6299279E-02 Metallicity 0.1463987E+01 Ellipticity -0.2511510E+01 Gb(Abramov) 0.1640050E-01 Vb(Abramov) -0.1479162E-01 Hb(Abramov) 0.1608875E-02 Ex_ueg -0.4132738E-02 Ec_ueg -0.8629306E-03 Delta_ex -0.4127396E-02 Delta_ec 0.1006525E-02 Delta_et -0.8531069E-02 Pxc 0.4789190E+01 Qxc -0.4100638E+01 3,+1 55 3 +3 -0.002984 2.460569 0.006663 Rho 0.3689645E-02 |GRAD(Rho)| 0.5762098E-17 GRAD(Rho)x -0.3876459E-17 GRAD(Rho)y 0.2846373E-17 GRAD(Rho)z 0.3173800E-17 Laplacian 0.1477000E-01 (-1/4)Del**2(Rho)) -0.3692499E-02 Diamond 0.1076299E-03 Metallicity 0.4110303E+00 Ellipticity -0.3700377E+00 Gb(Abramov) 0.2714621E-02 Vb(Abramov) -0.1736743E-02 Hb(Abramov) 0.9778783E-03 Ex_ueg -0.4210800E-03 Ec_ueg -0.9096620E-04 Delta_ex -0.5244563E-03 Delta_ec 0.1633302E-03 Delta_et -0.9341711E-03 Pxc 0.4628972E+01 Qxc -0.3211019E+01 3,+3 56 3 -1 -1.661193 1.917605 0.716480 Rho 0.3378570E-01 |GRAD(Rho)| 0.4967522E-16 GRAD(Rho)x 0.4768446E-16 GRAD(Rho)y -0.6681714E-17 GRAD(Rho)z 0.1221369E-16 Laplacian 0.1274217E+00 (-1/4)Del**2(Rho)) -0.3185543E-01 Diamond 0.3545172E-01 Metallicity 0.1909521E+01 Ellipticity 0.1316743E+00 Gb(Abramov) 0.3137505E-01 Vb(Abramov) -0.3089468E-01 Hb(Abramov) 0.4803722E-03 Ex_ueg -0.8066693E-02 Ec_ueg -0.1540480E-02 Delta_ex -0.9337633E-02 Delta_ec 0.3487707E-02 Delta_et -0.3310032E-01 Pxc 0.5236479E+01 Qxc -0.2677299E+01 3,-1 57 3 -1 -1.851264 -0.649251 2.623311 Rho 0.1606514E+00 |GRAD(Rho)| 0.8147113E-12 GRAD(Rho)x -0.5603013E-12 GRAD(Rho)y 0.5562810E-12 GRAD(Rho)z -0.2009187E-12 Laplacian 0.6618427E+00 (-1/4)Del**2(Rho)) -0.1654607E+00 Diamond 0.1458949E+01 Metallicity 0.4943097E+01 Ellipticity 0.2558167E-01 Gb(Abramov) 0.2466218E+00 Vb(Abramov) -0.3277829E+00 Hb(Abramov) -0.8116113E-01 Ex_ueg -0.6450068E-01 Ec_ueg -0.9128805E-02 Delta_ex -0.7231302E-01 Delta_ec 0.1654706E-01 Delta_et -0.2223993E+00 Pxc 0.7065621E+01 Qxc -0.4370144E+01 3,-1 58 3 +1 -0.552222 -0.661950 1.587226 Rho 0.1006150E-01 |GRAD(Rho)| 0.6797648E-17 GRAD(Rho)x 0.2961558E-17 GRAD(Rho)y -0.4816249E-17 GRAD(Rho)z -0.3773717E-17 Laplacian 0.3716750E-01 (-1/4)Del**2(Rho)) -0.9291875E-02 Diamond 0.1213624E-02 Metallicity 0.8694033E+00 Ellipticity -0.1567362E+01 Gb(Abramov) 0.7540981E-02 Vb(Abramov) -0.5790087E-02 Hb(Abramov) 0.1750894E-02 Ex_ueg -0.1604238E-02 Ec_ueg -0.3708374E-03 Delta_ex -0.1760492E-02 Delta_ec 0.5108970E-03 Delta_et -0.3644291E-02 Pxc 0.4325988E+01 Qxc -0.3445885E+01 3,+1 59 3 -1 -1.694282 0.509810 1.672826 Rho 0.6011914E-01 |GRAD(Rho)| 0.4083064E-12 GRAD(Rho)x 0.9092118E-13 GRAD(Rho)y -0.1027752E-12 GRAD(Rho)z -0.3845578E-12 Laplacian 0.2336422E+00 (-1/4)Del**2(Rho)) -0.5841055E-01 Diamond 0.1487125E+00 Metallicity 0.2721133E+01 Ellipticity 0.1369734E-01 Gb(Abramov) 0.6543084E-01 Vb(Abramov) -0.7245114E-01 Hb(Abramov) -0.7020298E-02 Ex_ueg -0.1739410E-01 Ec_ueg -0.2981417E-02 Delta_ex -0.2003506E-01 Delta_ec 0.6744053E-02 Delta_et -0.7447054E-01 Pxc 0.5834173E+01 Qxc -0.2970774E+01 3,-1 60 3 +1 -0.032075 -0.044612 2.905506 Rho 0.4564338E-02 |GRAD(Rho)| 0.5851382E-17 GRAD(Rho)x 0.4467829E-18 GRAD(Rho)y 0.5374406E-17 GRAD(Rho)z 0.2270421E-17 Laplacian 0.1754675E-01 (-1/4)Del**2(Rho)) -0.4386687E-02 Diamond 0.3582254E-03 Metallicity 0.4932261E+00 Ellipticity -0.4011295E+01 Gb(Abramov) 0.3285063E-02 Vb(Abramov) -0.2183439E-02 Hb(Abramov) 0.1101624E-02 Ex_ueg -0.5591848E-03 Ec_ueg -0.1282129E-03 Delta_ex -0.8533348E-03 Delta_ec 0.5454506E-03 Delta_et -0.2885070E-02 Pxc 0.4361377E+01 Qxc -0.1564458E+01 3,+1 61 3 -1 -1.916362 3.308638 1.145339 Rho 0.2041816E+00 |GRAD(Rho)| 0.6326849E-14 GRAD(Rho)x 0.4195375E-14 GRAD(Rho)y 0.4591298E-14 GRAD(Rho)z -0.1160964E-14 Laplacian 0.7605712E+00 (-1/4)Del**2(Rho)) -0.1901428E+00 Diamond 0.2246084E+01 Metallicity 0.6414572E+01 Ellipticity 0.4897447E-01 Gb(Abramov) 0.3300426E+00 Vb(Abramov) -0.4699425E+00 Hb(Abramov) -0.1398998E+00 Ex_ueg -0.8879883E-01 Ec_ueg -0.1199834E-01 Delta_ex -0.8833635E-01 Delta_ec 0.1796722E-01 Delta_et -0.2480132E+00 Pxc 0.7400927E+01 Qxc -0.4916530E+01 3,-1 62 3 +1 -1.007027 1.384875 2.208450 Rho 0.3176747E-01 |GRAD(Rho)| 0.3465373E-14 GRAD(Rho)x 0.2088482E-14 GRAD(Rho)y 0.1591342E-14 GRAD(Rho)z 0.2261566E-14 Laplacian 0.1247388E+00 (-1/4)Del**2(Rho)) -0.3118470E-01 Diamond 0.2037040E-01 Metallicity 0.1760284E+01 Ellipticity -0.3087231E+01 Gb(Abramov) 0.2993879E-01 Vb(Abramov) -0.2869288E-01 Hb(Abramov) 0.1245912E-02 Ex_ueg -0.7430681E-02 Ec_ueg -0.1435131E-02 Delta_ex -0.8091293E-02 Delta_ec 0.1789237E-02 Delta_et -0.1673905E-01 Pxc 0.5177703E+01 Qxc -0.4522204E+01 3,+1 63 3 +1 -0.789117 0.244281 -1.675823 Rho 0.7989817E-02 |GRAD(Rho)| 0.2937411E-14 GRAD(Rho)x 0.2223783E-14 GRAD(Rho)y 0.3869707E-15 GRAD(Rho)z 0.1879741E-14 Laplacian 0.2878009E-01 (-1/4)Del**2(Rho)) -0.7195023E-02 Diamond 0.9767945E-03 Metallicity 0.7645672E+00 Ellipticity -0.2571228E+01 Gb(Abramov) 0.5713528E-02 Vb(Abramov) -0.4232034E-02 Hb(Abramov) 0.1481494E-02 Ex_ueg -0.1179689E-02 Ec_ueg -0.2777621E-03 Delta_ex -0.1429804E-02 Delta_ec 0.6535198E-03 Delta_et -0.4176575E-02 Pxc 0.4247120E+01 Qxc -0.2187851E+01 3,+1 64 3 -1 -1.044744 0.037037 -1.819433 Rho 0.8225261E-02 |GRAD(Rho)| 0.6625868E-16 GRAD(Rho)x -0.6015439E-16 GRAD(Rho)y -0.2258677E-16 GRAD(Rho)z 0.1617097E-16 Laplacian 0.3029175E-01 (-1/4)Del**2(Rho)) -0.7572937E-02 Diamond 0.1563591E-02 Metallicity 0.7624387E+00 Ellipticity 0.1144148E+01 Gb(Abramov) 0.6010942E-02 Vb(Abramov) -0.4448946E-02 Hb(Abramov) 0.1561996E-02 Ex_ueg -0.1226266E-02 Ec_ueg -0.2882446E-03 Delta_ex -0.1751212E-02 Delta_ec 0.1109808E-02 Delta_et -0.6936232E-02 Pxc 0.4254255E+01 Qxc -0.1577941E+01 3,-1 65 3 +1 0.566163 1.737272 0.531050 Rho 0.6815492E-02 |GRAD(Rho)| 0.5240993E-12 GRAD(Rho)x -0.4186305E-12 GRAD(Rho)y -0.3122931E-12 GRAD(Rho)z 0.4360808E-13 Laplacian 0.2579370E-01 (-1/4)Del**2(Rho)) -0.6448425E-02 Diamond 0.4814814E-03 Metallicity 0.6545279E+00 Ellipticity -0.1345841E+01 Gb(Abramov) 0.5002396E-02 Vb(Abramov) -0.3556366E-02 Hb(Abramov) 0.1446029E-02 Ex_ueg -0.9543653E-03 Ec_ueg -0.2258584E-03 Delta_ex -0.1098452E-02 Delta_ec 0.3393236E-03 Delta_et -0.2204037E-02 Pxc 0.4225503E+01 Qxc -0.3237180E+01 3,+1 66 3 -1 -0.776283 3.029193 2.232173 Rho 0.7821839E-01 |GRAD(Rho)| 0.1663090E-15 GRAD(Rho)x 0.9466779E-16 GRAD(Rho)y -0.8916038E-16 GRAD(Rho)z 0.1036684E-15 Laplacian 0.3131917E+00 (-1/4)Del**2(Rho)) -0.7829794E-01 Diamond 0.2861620E+00 Metallicity 0.3147635E+01 Ellipticity 0.1674520E-01 Gb(Abramov) 0.9327417E-01 Vb(Abramov) -0.1082504E+00 Hb(Abramov) -0.1497624E-01 Ex_ueg -0.2470568E-01 Ec_ueg -0.4025743E-02 Delta_ex -0.2877453E-01 Delta_ec 0.9063825E-02 Delta_et -0.1067516E+00 Pxc 0.6136925E+01 Qxc -0.3174657E+01 3,-1 67 3 -1 -0.854680 1.892001 3.068800 Rho 0.1346054E+00 |GRAD(Rho)| 0.3911848E-15 GRAD(Rho)x 0.3508207E-15 GRAD(Rho)y 0.7584672E-16 GRAD(Rho)z -0.1555559E-15 Laplacian 0.5165136E+00 (-1/4)Del**2(Rho)) -0.1291284E+00 Diamond 0.9248643E+00 Metallicity 0.4716672E+01 Ellipticity 0.3046848E-01 Gb(Abramov) 0.1875950E+00 Vb(Abramov) -0.2460616E+00 Hb(Abramov) -0.5846658E-01 Ex_ueg -0.5094894E-01 Ec_ueg -0.7465447E-02 Delta_ex -0.5408907E-01 Delta_ec 0.1357659E-01 Delta_et -0.1780898E+00 Pxc 0.6824633E+01 Qxc -0.3983996E+01 3,-1 68 3 -1 -0.453312 1.662189 1.870257 Rho 0.4442259E-01 |GRAD(Rho)| 0.6798460E-16 GRAD(Rho)x 0.2223038E-17 GRAD(Rho)y -0.1279083E-16 GRAD(Rho)z 0.6673349E-16 Laplacian 0.1712735E+00 (-1/4)Del**2(Rho)) -0.4281838E-01 Diamond 0.7220888E-01 Metallicity 0.2241796E+01 Ellipticity 0.6679623E-01 Gb(Abramov) 0.4454393E-01 Vb(Abramov) -0.4626949E-01 Hb(Abramov) -0.1725551E-02 Ex_ueg -0.1161958E-01 Ec_ueg -0.2108977E-02 Delta_ex -0.1359934E-01 Delta_ec 0.4952861E-02 Delta_et -0.5059512E-01 Pxc 0.5509578E+01 Qxc -0.2745755E+01 3,-1 69 3 -1 -0.475568 -1.788533 2.876687 Rho 0.1130977E+00 |GRAD(Rho)| 0.2443829E-15 GRAD(Rho)x -0.1465706E-15 GRAD(Rho)y 0.1875263E-15 GRAD(Rho)z -0.5544339E-16 Laplacian 0.5065571E+00 (-1/4)Del**2(Rho)) -0.1266393E+00 Diamond 0.7492152E+00 Metallicity 0.3598111E+01 Ellipticity 0.2113864E-01 Gb(Abramov) 0.1603699E+00 Vb(Abramov) -0.1941005E+00 Hb(Abramov) -0.3373061E-01 Ex_ueg -0.4039463E-01 Ec_ueg -0.6125078E-02 Delta_ex -0.5108077E-01 Delta_ec 0.1421863E-01 Delta_et -0.1815354E+00 Pxc 0.6594957E+01 Qxc -0.3592525E+01 3,-1 70 3 -1 -0.609833 -0.624567 -0.383992 Rho 0.1988402E+00 |GRAD(Rho)| 0.2906746E-12 GRAD(Rho)x 0.1894943E-12 GRAD(Rho)y 0.1769383E-12 GRAD(Rho)z 0.1314400E-12 Laplacian 0.5363255E+00 (-1/4)Del**2(Rho)) -0.1340814E+00 Diamond 0.1484701E+01 Metallicity 0.8703459E+01 Ellipticity 0.1429285E-01 Gb(Abramov) 0.2838829E+00 Vb(Abramov) -0.4336844E+00 Hb(Abramov) -0.1498015E+00 Ex_ueg -0.8571512E-01 Ec_ueg -0.1164044E-01 Delta_ex -0.6153340E-01 Delta_ec 0.1215724E-01 Delta_et -0.1653930E+00 Pxc 0.7363562E+01 Qxc -0.5061462E+01 3,-1 71 3 +1 1.729823 1.810984 1.884237 Rho 0.1171860E-01 |GRAD(Rho)| 0.4244303E-15 GRAD(Rho)x -0.2547929E-15 GRAD(Rho)y 0.3363961E-15 GRAD(Rho)z -0.4537941E-16 Laplacian 0.5526504E-01 (-1/4)Del**2(Rho)) -0.1381626E-01 Diamond 0.2125232E-02 Metallicity 0.7538573E+00 Ellipticity -0.1306419E+01 Gb(Abramov) 0.1094675E-01 Vb(Abramov) -0.8077249E-02 Hb(Abramov) 0.2869505E-02 Ex_ueg -0.1965861E-02 Ec_ueg -0.4465944E-03 Delta_ex -0.2694111E-02 Delta_ec 0.7075644E-03 Delta_et -0.5282422E-02 Pxc 0.4401894E+01 Qxc -0.3807584E+01 3,+1 72 3 +1 1.462129 -1.132369 2.269309 Rho 0.2209911E-01 |GRAD(Rho)| 0.3620437E-16 GRAD(Rho)x 0.1699462E-16 GRAD(Rho)y -0.4329844E-17 GRAD(Rho)z 0.3167320E-16 Laplacian 0.7700100E-01 (-1/4)Del**2(Rho)) -0.1925025E-01 Diamond 0.7823451E-02 Metallicity 0.1557428E+01 Ellipticity -0.3240807E+01 Gb(Abramov) 0.1783031E-01 Vb(Abramov) -0.1641038E-01 Hb(Abramov) 0.1419937E-02 Ex_ueg -0.4580202E-02 Ec_ueg -0.9437979E-03 Delta_ex -0.4547994E-02 Delta_ec 0.1152244E-02 Delta_et -0.9914405E-02 Pxc 0.4852948E+01 Qxc -0.3947076E+01 3,+1 73 3 -1 -0.482443 0.403324 0.492780 Rho 0.1652694E+00 |GRAD(Rho)| 0.5127421E-15 GRAD(Rho)x 0.1144917E-15 GRAD(Rho)y -0.4718448E-15 GRAD(Rho)z -0.1647987E-15 Laplacian 0.4131713E+00 (-1/4)Del**2(Rho)) -0.1032928E+00 Diamond 0.9582874E+00 Metallicity 0.8301129E+01 Ellipticity 0.1108453E-01 Gb(Abramov) 0.2117697E+00 Vb(Abramov) -0.3202466E+00 Hb(Abramov) -0.1084769E+00 Ex_ueg -0.6698461E-01 Ec_ueg -0.9428037E-02 Delta_ex -0.4560183E-01 Delta_ec 0.1050528E-01 Delta_et -0.1423563E+00 Pxc 0.7104831E+01 Qxc -0.4340849E+01 3,-1 74 3 +3 0.049914 -0.061269 2.442448 Rho 0.4258606E-02 |GRAD(Rho)| 0.2114232E-17 GRAD(Rho)x 0.1035083E-17 GRAD(Rho)y -0.1548322E-18 GRAD(Rho)z -0.1837010E-17 Laplacian 0.1681084E-01 (-1/4)Del**2(Rho)) -0.4202709E-02 Diamond 0.1465790E-03 Metallicity 0.4586376E+00 Ellipticity -0.5894849E-01 Gb(Abramov) 0.3123060E-02 Vb(Abramov) -0.2043410E-02 Hb(Abramov) 0.1079650E-02 Ex_ueg -0.5098100E-03 Ec_ueg -0.1151485E-03 Delta_ex -0.6158018E-03 Delta_ec 0.1814909E-03 Delta_et -0.1081882E-02 Pxc 0.4427415E+01 Qxc -0.3393017E+01 3,+3 75 3 +3 1.081960 1.092339 1.149642 Rho 0.4198346E-02 |GRAD(Rho)| 0.9192475E-16 GRAD(Rho)x -0.7950127E-16 GRAD(Rho)y -0.4552863E-16 GRAD(Rho)z -0.7540075E-17 Laplacian 0.1603030E-01 (-1/4)Del**2(Rho)) -0.4007575E-02 Diamond 0.9979191E-04 Metallicity 0.4696798E+00 Ellipticity -0.3995360E+00 Gb(Abramov) 0.2985430E-02 Vb(Abramov) -0.1963284E-02 Hb(Abramov) 0.1022146E-02 Ex_ueg -0.5002142E-03 Ec_ueg -0.1125792E-03 Delta_ex -0.5414066E-03 Delta_ec 0.9497929E-04 Delta_et -0.6576581E-03 Pxc 0.4443222E+01 Qxc -0.5700260E+01 3,+3 76 3 -1 0.688571 -1.668932 1.922126 Rho 0.4254299E-01 |GRAD(Rho)| 0.7321947E-16 GRAD(Rho)x 0.2705794E-16 GRAD(Rho)y 0.5093590E-16 GRAD(Rho)z -0.4510535E-16 Laplacian 0.1783444E+00 (-1/4)Del**2(Rho)) -0.4458610E-01 Diamond 0.7602276E-01 Metallicity 0.2003244E+01 Ellipticity 0.5012328E-01 Gb(Abramov) 0.4461020E-01 Vb(Abramov) -0.4463431E-01 Hb(Abramov) -0.2410277E-04 Ex_ueg -0.1096872E-01 Ec_ueg -0.2007026E-02 Delta_ex -0.1428212E-01 Delta_ec 0.5648250E-02 Delta_et -0.5712231E-01 Pxc 0.5465159E+01 Qxc -0.2528592E+01 3,-1 77 3 -1 0.185277 -2.999185 3.628459 Rho 0.2196844E+00 |GRAD(Rho)| 0.2010935E-15 GRAD(Rho)x -0.2523481E-16 GRAD(Rho)y -0.2059984E-17 GRAD(Rho)z -0.1994932E-15 Laplacian 0.8244823E+00 (-1/4)Del**2(Rho)) -0.2061206E+00 Diamond 0.2604778E+01 Metallicity 0.6684934E+01 Ellipticity 0.5118183E-02 Gb(Abramov) 0.3670642E+00 Vb(Abramov) -0.5280077E+00 Hb(Abramov) -0.1609436E+00 Ex_ueg -0.9790029E-01 Ec_ueg -0.1304607E-01 Delta_ex -0.9725019E-01 Delta_ec 0.1850784E-01 Delta_et -0.2546253E+00 Pxc 0.7504198E+01 Qxc -0.5254540E+01 3,-1 78 3 -1 0.394622 1.552346 -1.732838 Rho 0.5619106E-01 |GRAD(Rho)| 0.8573174E-15 GRAD(Rho)x 0.3765553E-15 GRAD(Rho)y -0.4392001E-15 GRAD(Rho)z 0.6326946E-15 Laplacian 0.2238845E+00 (-1/4)Del**2(Rho)) -0.5597113E-01 Diamond 0.1322101E+00 Metallicity 0.2537276E+01 Ellipticity 0.3299894E-01 Gb(Abramov) 0.6098312E-01 Vb(Abramov) -0.6599512E-01 Hb(Abramov) -0.5011995E-02 Ex_ueg -0.1589552E-01 Ec_ueg -0.2759846E-02 Delta_ex -0.1895098E-01 Delta_ec 0.6612140E-02 Delta_et -0.7184010E-01 Pxc 0.5759566E+01 Qxc -0.2866088E+01 3,-1 79 3 +1 1.084041 1.166447 -2.177022 Rho 0.3020914E-01 |GRAD(Rho)| 0.3176779E-11 GRAD(Rho)x -0.2794341E-11 GRAD(Rho)y 0.1419372E-11 GRAD(Rho)z 0.5186187E-12 Laplacian 0.1229970E+00 (-1/4)Del**2(Rho)) -0.3074925E-01 Diamond 0.2148330E-01 Metallicity 0.1641658E+01 Ellipticity -0.5587478E+01 Gb(Abramov) 0.2891279E-01 Vb(Abramov) -0.2707633E-01 Hb(Abramov) 0.1836460E-02 Ex_ueg -0.6948688E-02 Ec_ueg -0.1354400E-02 Delta_ex -0.8099863E-02 Delta_ec 0.2178251E-02 Delta_et -0.2011611E-01 Pxc 0.5130456E+01 Qxc -0.3718516E+01 3,+1 80 3 -1 0.741152 1.725876 -2.992288 Rho 0.1093126E+00 |GRAD(Rho)| 0.1720414E-13 GRAD(Rho)x 0.3155991E-14 GRAD(Rho)y 0.1255087E-13 GRAD(Rho)z 0.1133569E-13 Laplacian 0.4156328E+00 (-1/4)Del**2(Rho)) -0.1039082E+00 Diamond 0.5844918E+00 Metallicity 0.4143370E+01 Ellipticity 0.2265225E-01 Gb(Abramov) 0.1410271E+00 Vb(Abramov) -0.1781461E+00 Hb(Abramov) -0.3711895E-01 Ex_ueg -0.3860219E-01 Ec_ueg -0.5892549E-02 Delta_ex -0.4149479E-01 Delta_ec 0.1160530E-01 Delta_et -0.1470046E+00 Pxc 0.6551018E+01 Qxc -0.3575504E+01 3,-1 81 3 +1 2.293018 -1.628932 0.907634 Rho 0.1879466E-01 |GRAD(Rho)| 0.3086592E-16 GRAD(Rho)x 0.3052881E-16 GRAD(Rho)y -0.1936430E-17 GRAD(Rho)z 0.4116686E-17 Laplacian 0.6605404E-01 (-1/4)Del**2(Rho)) -0.1651351E-01 Diamond 0.4070700E-02 Metallicity 0.1386026E+01 Ellipticity -0.1640590E+01 Gb(Abramov) 0.1482370E-01 Vb(Abramov) -0.1313389E-01 Hb(Abramov) 0.1689812E-02 Ex_ueg -0.3690606E-02 Ec_ueg -0.7816703E-03 Delta_ex -0.3529110E-02 Delta_ec 0.6201090E-03 Delta_et -0.5300401E-02 Pxc 0.4721436E+01 Qxc -0.5691112E+01 3,+1 82 3 -1 0.654421 1.704513 2.966554 Rho 0.1975704E+00 |GRAD(Rho)| 0.7249148E-15 GRAD(Rho)x 0.7443048E-16 GRAD(Rho)y -0.4253867E-15 GRAD(Rho)z 0.5822437E-15 Laplacian 0.8056551E+00 (-1/4)Del**2(Rho)) -0.2014138E+00 Diamond 0.2244083E+01 Metallicity 0.5732364E+01 Ellipticity 0.3101686E-01 Gb(Abramov) 0.3267053E+00 Vb(Abramov) -0.4519969E+00 Hb(Abramov) -0.1252916E+00 Ex_ueg -0.8498602E-01 Ec_ueg -0.1155559E-01 Delta_ex -0.9249543E-01 Delta_ec 0.1867554E-01 Delta_et -0.2552967E+00 Pxc 0.7354538E+01 Qxc -0.4952757E+01 3,-1 83 3 -1 0.638914 2.813875 -2.007231 Rho 0.1095723E+00 |GRAD(Rho)| 0.4415876E-15 GRAD(Rho)x 0.3242578E-15 GRAD(Rho)y 0.1973214E-15 GRAD(Rho)z 0.2256564E-15 Laplacian 0.4430212E+00 (-1/4)Del**2(Rho)) -0.1107553E+00 Diamond 0.6048561E+00 Metallicity 0.3902625E+01 Ellipticity 0.1225766E-01 Gb(Abramov) 0.1458763E+00 Vb(Abramov) -0.1809972E+00 Hb(Abramov) -0.3512096E-01 Ex_ueg -0.3872454E-01 Ec_ueg -0.5908471E-02 Delta_ex -0.4395190E-01 Delta_ec 0.1182454E-01 Delta_et -0.1490985E+00 Pxc 0.6554071E+01 Qxc -0.3717008E+01 3,-1 84 3 -1 0.560559 2.784288 2.025796 Rho 0.1626147E+00 |GRAD(Rho)| 0.2302740E-15 GRAD(Rho)x -0.7844203E-16 GRAD(Rho)y -0.7765598E-16 GRAD(Rho)z 0.2020953E-15 Laplacian 0.6589789E+00 (-1/4)Del**2(Rho)) -0.1647447E+00 Diamond 0.1475197E+01 Metallicity 0.5066110E+01 Ellipticity 0.1252054E-01 Gb(Abramov) 0.2489323E+00 Vb(Abramov) -0.3331198E+00 Hb(Abramov) -0.8418756E-01 Ex_ueg -0.6555383E-01 Ec_ueg -0.9255865E-02 Delta_ex -0.7222830E-01 Delta_ec 0.1644414E-01 Delta_et -0.2214060E+00 Pxc 0.7082409E+01 Qxc -0.4392344E+01 3,-1 85 3 -1 0.117538 3.010070 3.483900 Rho 0.2435339E+00 |GRAD(Rho)| 0.8184934E-12 GRAD(Rho)x -0.9871508E-13 GRAD(Rho)y -0.5299527E-12 GRAD(Rho)z -0.6159034E-12 Laplacian 0.8895562E+00 (-1/4)Del**2(Rho)) -0.2223890E+00 Diamond 0.3190114E+01 Metallicity 0.7357078E+01 Ellipticity 0.1759352E-02 Gb(Abramov) 0.4209483E+00 Vb(Abramov) -0.6195075E+00 Hb(Abramov) -0.1985592E+00 Ex_ueg -0.1123218E+00 Ec_ueg -0.1468374E-01 Delta_ex -0.1078261E+00 Delta_ec 0.1945544E-01 Delta_et -0.2691218E+00 Pxc 0.7649402E+01 Qxc -0.5542208E+01 3,-1 86 3 -1 0.447430 -0.558833 0.482005 Rho 0.1706913E+00 |GRAD(Rho)| 0.2181341E-15 GRAD(Rho)x -0.5898060E-16 GRAD(Rho)y 0.2081668E-15 GRAD(Rho)z 0.2775558E-16 Laplacian 0.4316195E+00 (-1/4)Del**2(Rho)) -0.1079049E+00 Diamond 0.1037949E+01 Metallicity 0.8385543E+01 Ellipticity 0.6591373E-02 Gb(Abramov) 0.2227434E+00 Vb(Abramov) -0.3375820E+00 Hb(Abramov) -0.1148386E+00 Ex_ueg -0.6993057E-01 Ec_ueg -0.9780962E-02 Delta_ex -0.4799855E-01 Delta_ec 0.1084438E-01 Delta_et -0.1474415E+00 Pxc 0.7149661E+01 Qxc -0.4426122E+01 3,-1 87 3 +1 1.404558 -0.698160 -0.602747 Rho 0.1111487E-01 |GRAD(Rho)| 0.9752731E-17 GRAD(Rho)x -0.7153193E-17 GRAD(Rho)y 0.5440374E-17 GRAD(Rho)z 0.3788130E-17 Laplacian 0.4254974E-01 (-1/4)Del**2(Rho)) -0.1063744E-01 Diamond 0.1658780E-02 Metallicity 0.8965135E+00 Ellipticity -0.1640611E+01 Gb(Abramov) 0.8681058E-02 Vb(Abramov) -0.6724680E-02 Hb(Abramov) 0.1956378E-02 Ex_ueg -0.1831995E-02 Ec_ueg -0.4188640E-03 Delta_ex -0.2089401E-02 Delta_ec 0.6230272E-03 Delta_et -0.4528142E-02 Pxc 0.4373722E+01 Qxc -0.3353628E+01 3,+1 88 3 -1 0.393019 0.362165 -0.474534 Rho 0.1741810E+00 |GRAD(Rho)| 0.7089853E-14 GRAD(Rho)x -0.3910067E-14 GRAD(Rho)y -0.4482525E-14 GRAD(Rho)z 0.3858025E-14 Laplacian 0.4502001E+00 (-1/4)Del**2(Rho)) -0.1125500E+00 Diamond 0.1117372E+01 Metallicity 0.8315253E+01 Ellipticity 0.1157811E-01 Gb(Abramov) 0.2310137E+00 Vb(Abramov) -0.3494774E+00 Hb(Abramov) -0.1184637E+00 Ex_ueg -0.7184327E-01 Ec_ueg -0.1000902E-01 Delta_ex -0.5038412E-01 Delta_ec 0.1137074E-01 Delta_et -0.1553038E+00 Pxc 0.7177853E+01 Qxc -0.4431031E+01 3,-1 89 3 +1 1.264891 -2.278713 1.080521 Rho 0.2774580E-01 |GRAD(Rho)| 0.1747029E-13 GRAD(Rho)x -0.9490162E-14 GRAD(Rho)y 0.8056820E-14 GRAD(Rho)z 0.1225705E-13 Laplacian 0.1036791E+00 (-1/4)Del**2(Rho)) -0.2591978E-01 Diamond 0.1420181E-01 Metallicity 0.1690119E+01 Ellipticity -0.3131874E+01 Gb(Abramov) 0.2458110E-01 Vb(Abramov) -0.2324243E-01 Hb(Abramov) 0.1338675E-02 Ex_ueg -0.6203660E-02 Ec_ueg -0.1227930E-02 Delta_ex -0.6493759E-02 Delta_ec 0.1514509E-02 Delta_et -0.1374868E-01 Pxc 0.5052128E+01 Qxc -0.4287698E+01 3,+1 90 3 -1 0.852296 -2.976859 2.227503 Rho 0.1566097E+00 |GRAD(Rho)| 0.3159867E-15 GRAD(Rho)x 0.3751340E-16 GRAD(Rho)y 0.2432950E-15 GRAD(Rho)z 0.1981108E-15 Laplacian 0.6149211E+00 (-1/4)Del**2(Rho)) -0.1537303E+00 Diamond 0.1326232E+01 Metallicity 0.5099074E+01 Ellipticity 0.5037767E-01 Gb(Abramov) 0.2331339E+00 Vb(Abramov) -0.3125375E+00 Hb(Abramov) -0.7940359E-01 Ex_ueg -0.6234617E-01 Ec_ueg -0.8867961E-02 Delta_ex -0.6687277E-01 Delta_ec 0.1566734E-01 Delta_et -0.2103553E+00 Pxc 0.7030497E+01 Qxc -0.4268291E+01 3,-1 91 3 +1 1.360051 2.097247 -0.909375 Rho 0.2769570E-01 |GRAD(Rho)| 0.9443423E-15 GRAD(Rho)x 0.2403771E-15 GRAD(Rho)y 0.9008302E-15 GRAD(Rho)z -0.1500203E-15 Laplacian 0.1060956E+00 (-1/4)Del**2(Rho)) -0.2652390E-01 Diamond 0.1335519E-01 Metallicity 0.1646657E+01 Ellipticity -0.2332257E+01 Gb(Abramov) 0.2496189E-01 Vb(Abramov) -0.2339988E-01 Hb(Abramov) 0.1562006E-02 Ex_ueg -0.6188730E-02 Ec_ueg -0.1225373E-02 Delta_ex -0.6533675E-02 Delta_ec 0.1356736E-02 Delta_et -0.1234625E-01 Pxc 0.5050486E+01 Qxc -0.4815732E+01 3,+1 92 3 -1 1.602371 1.791229 -0.495500 Rho 0.3377436E-01 |GRAD(Rho)| 0.2348894E-16 GRAD(Rho)x -0.9822618E-17 GRAD(Rho)y -0.2114851E-16 GRAD(Rho)z -0.2826125E-17 Laplacian 0.1377253E+00 (-1/4)Del**2(Rho)) -0.3443132E-01 Diamond 0.4210757E-01 Metallicity 0.1765678E+01 Ellipticity 0.1416108E+00 Gb(Abramov) 0.3308665E-01 Vb(Abramov) -0.3174198E-01 Hb(Abramov) 0.1344669E-02 Ex_ueg -0.8063086E-02 Ec_ueg -0.1539886E-02 Delta_ex -0.1036867E-01 Delta_ec 0.4263977E-02 Delta_et -0.4046991E-01 Pxc 0.5236156E+01 Qxc -0.2431690E+01 3,-1 93 3 +1 2.150435 1.483531 -0.965483 Rho 0.2056897E-01 |GRAD(Rho)| 0.9072582E-12 GRAD(Rho)x 0.3135146E-12 GRAD(Rho)y -0.5320832E-12 GRAD(Rho)z -0.6646154E-12 Laplacian 0.7234287E-01 (-1/4)Del**2(Rho)) -0.1808572E-01 Diamond 0.5478861E-02 Metallicity 0.1470861E+01 Ellipticity -0.1897397E+01 Gb(Abramov) 0.1649074E-01 Vb(Abramov) -0.1489576E-01 Hb(Abramov) 0.1594977E-02 Ex_ueg -0.4162316E-02 Ec_ueg -0.8683165E-03 Delta_ex -0.4024975E-02 Delta_ec 0.7859465E-03 Delta_et -0.6767073E-02 Pxc 0.4793547E+01 Qxc -0.5121182E+01 3,+1 94 3 -1 1.520828 -3.265273 -0.692081 Rho 0.2137760E+00 |GRAD(Rho)| 0.4091792E-15 GRAD(Rho)x 0.3332295E-15 GRAD(Rho)y 0.2058358E-15 GRAD(Rho)z -0.1183949E-15 Laplacian 0.7943005E+00 (-1/4)Del**2(Rho)) -0.1985751E+00 Diamond 0.2455225E+01 Metallicity 0.6630709E+01 Ellipticity 0.1612922E-01 Gb(Abramov) 0.3518324E+00 Vb(Abramov) -0.5050897E+00 Hb(Abramov) -0.1532573E+00 Ex_ueg -0.9440544E-01 Ec_ueg -0.1264519E-01 Delta_ex -0.9319830E-01 Delta_ec 0.1826585E-01 Delta_et -0.2520490E+00 Pxc 0.7465718E+01 Qxc -0.5102325E+01 3,-1 95 3 -1 1.534337 -1.885744 0.450106 Rho 0.4727828E-01 |GRAD(Rho)| 0.2326482E-16 GRAD(Rho)x 0.1376386E-16 GRAD(Rho)y -0.8885376E-17 GRAD(Rho)z -0.1651841E-16 Laplacian 0.1957536E+00 (-1/4)Del**2(Rho)) -0.4893840E-01 Diamond 0.9688368E-01 Metallicity 0.2176070E+01 Ellipticity 0.1165209E-01 Gb(Abramov) 0.5037450E-01 Vb(Abramov) -0.5181060E-01 Hb(Abramov) -0.1436098E-02 Ex_ueg -0.1262604E-01 Ec_ueg -0.2264989E-02 Delta_ex -0.1611649E-01 Delta_ec 0.6243162E-02 Delta_et -0.6497076E-01 Pxc 0.5574440E+01 Qxc -0.2581462E+01 3,-1 96 3 -1 1.164736 -1.842600 3.291447 Rho 0.1602939E+00 |GRAD(Rho)| 0.6022525E-15 GRAD(Rho)x -0.5696940E-15 GRAD(Rho)y -0.1720358E-15 GRAD(Rho)z -0.9252310E-16 Laplacian 0.6264762E+00 (-1/4)Del**2(Rho)) -0.1566190E+00 Diamond 0.1407006E+01 Metallicity 0.5202798E+01 Ellipticity 0.4588405E-01 Gb(Abramov) 0.2402222E+00 Vb(Abramov) -0.3238254E+00 Hb(Abramov) -0.8360319E-01 Ex_ueg -0.6430939E-01 Ec_ueg -0.9105696E-02 Delta_ex -0.6868195E-01 Delta_ec 0.1615528E-01 Delta_et -0.2182961E+00 Pxc 0.7062546E+01 Qxc -0.4251362E+01 3,-1 97 3 -1 1.670248 2.937847 0.719491 Rho 0.1216907E+00 |GRAD(Rho)| 0.2513401E-15 GRAD(Rho)x 0.1573991E-15 GRAD(Rho)y -0.5017823E-17 GRAD(Rho)z -0.1958882E-15 Laplacian 0.5277340E+00 (-1/4)Del**2(Rho)) -0.1319335E+00 Diamond 0.8650732E+00 Metallicity 0.3902056E+01 Ellipticity 0.1775260E-01 Gb(Abramov) 0.1737576E+00 Vb(Abramov) -0.2155818E+00 Hb(Abramov) -0.4182414E-01 Ex_ueg -0.4453772E-01 Ec_ueg -0.6656785E-02 Delta_ex -0.5431024E-01 Delta_ec 0.1486487E-01 Delta_et -0.1928395E+00 Pxc 0.6690576E+01 Qxc -0.3653596E+01 3,-1 98 3 -1 1.794610 3.045315 -0.826540 Rho 0.1463274E+00 |GRAD(Rho)| 0.1056810E-13 GRAD(Rho)x -0.2803178E-14 GRAD(Rho)y -0.9292087E-14 GRAD(Rho)z 0.4181388E-14 Laplacian 0.5818584E+00 (-1/4)Del**2(Rho)) -0.1454646E+00 Diamond 0.1163049E+01 Metallicity 0.4812145E+01 Ellipticity 0.2499679E-01 Gb(Abramov) 0.2136425E+00 Vb(Abramov) -0.2818205E+00 Hb(Abramov) -0.6817793E-01 Ex_ueg -0.5694899E-01 Ec_ueg -0.8208832E-02 Delta_ex -0.6229764E-01 Delta_ec 0.1519407E-01 Delta_et -0.2023129E+00 Pxc 0.6937526E+01 Qxc -0.4100128E+01 3,-1 99 3 -1 1.902077 -0.566994 1.706278 Rho 0.3609537E-01 |GRAD(Rho)| 0.6848575E-14 GRAD(Rho)x 0.6006049E-14 GRAD(Rho)y -0.3227156E-14 GRAD(Rho)z -0.6448412E-15 Laplacian 0.1374904E+00 (-1/4)Del**2(Rho)) -0.3437260E-01 Diamond 0.4328686E-01 Metallicity 0.1975877E+01 Ellipticity 0.5955817E-01 Gb(Abramov) 0.3423441E-01 Vb(Abramov) -0.3409621E-01 Hb(Abramov) 0.1381951E-03 Ex_ueg -0.8810226E-02 Ec_ueg -0.1662091E-02 Delta_ex -0.1033842E-01 Delta_ec 0.3931657E-02 Delta_et -0.3799139E-01 Pxc 0.5300688E+01 Qxc -0.2629533E+01 3,-1 100 3 -1 2.299317 -0.783385 3.065576 Rho 0.1222715E+00 |GRAD(Rho)| 0.2824612E-15 GRAD(Rho)x 0.1682072E-15 GRAD(Rho)y 0.1693117E-15 GRAD(Rho)z -0.1510768E-15 Laplacian 0.4792746E+00 (-1/4)Del**2(Rho)) -0.1198187E+00 Diamond 0.7633175E+00 Metallicity 0.4330824E+01 Ellipticity 0.1963521E-01 Gb(Abramov) 0.1663647E+00 Vb(Abramov) -0.2129107E+00 Hb(Abramov) -0.4654604E-01 Ex_ueg -0.4482138E-01 Ec_ueg -0.6692910E-02 Delta_ex -0.4902765E-01 Delta_ec 0.1285851E-01 Delta_et -0.1659497E+00 Pxc 0.6696844E+01 Qxc -0.3812855E+01 3,-1 101 3 -1 2.061632 0.815022 -2.921658 Rho 0.1689725E+00 |GRAD(Rho)| 0.1380651E-15 GRAD(Rho)x -0.1267703E-15 GRAD(Rho)y 0.5456247E-16 GRAD(Rho)z 0.3767603E-17 Laplacian 0.6506388E+00 (-1/4)Del**2(Rho)) -0.1626597E+00 Diamond 0.1519981E+01 Metallicity 0.5469737E+01 Ellipticity 0.6417719E-01 Gb(Abramov) 0.2567241E+00 Vb(Abramov) -0.3507885E+00 Hb(Abramov) -0.9406440E-01 Ex_ueg -0.6899320E-01 Ec_ueg -0.9668890E-02 Delta_ex -0.7195391E-01 Delta_ec 0.1599867E-01 Delta_et -0.2162049E+00 Pxc 0.7135587E+01 Qxc -0.4497495E+01 3,-1 102 3 -1 1.782226 0.594894 -1.653516 Rho 0.4582190E-01 |GRAD(Rho)| 0.1173256E-12 GRAD(Rho)x 0.9328610E-13 GRAD(Rho)y -0.2466330E-13 GRAD(Rho)z -0.6674368E-13 Laplacian 0.1826776E+00 (-1/4)Del**2(Rho)) -0.4566941E-01 Diamond 0.8020016E-01 Metallicity 0.2213347E+01 Ellipticity 0.4369196E-01 Gb(Abramov) 0.4729331E-01 Vb(Abramov) -0.4891722E-01 Hb(Abramov) -0.1623907E-02 Ex_ueg -0.1211014E-01 Ec_ueg -0.2185259E-02 Delta_ex -0.1461188E-01 Delta_ec 0.5269768E-02 Delta_et -0.5427080E-01 Pxc 0.5541740E+01 Qxc -0.2772775E+01 3,-1 103 3 -1 1.989402 0.521283 2.815947 Rho 0.7668377E-01 |GRAD(Rho)| 0.1878133E-15 GRAD(Rho)x -0.1870283E-15 GRAD(Rho)y 0.1692202E-16 GRAD(Rho)z -0.2815538E-17 Laplacian 0.3166494E+00 (-1/4)Del**2(Rho)) -0.7916235E-01 Diamond 0.2849427E+00 Metallicity 0.3012129E+01 Ellipticity 0.2515382E-01 Gb(Abramov) 0.9251610E-01 Vb(Abramov) -0.1058699E+00 Hb(Abramov) -0.1335376E-01 Ex_ueg -0.2406152E-01 Ec_ueg -0.3935839E-02 Delta_ex -0.2902302E-01 Delta_ec 0.9309623E-02 Delta_et -0.1092415E+00 Pxc 0.6113441E+01 Qxc -0.3117529E+01 3,-1 104 3 -1 2.926867 -3.369344 -0.141519 Rho 0.2094715E+00 |GRAD(Rho)| 0.1943468E-10 GRAD(Rho)x 0.1612444E-10 GRAD(Rho)y -0.1079068E-10 GRAD(Rho)z -0.1127072E-11 Laplacian 0.7745435E+00 (-1/4)Del**2(Rho)) -0.1936359E+00 Diamond 0.2335232E+01 Metallicity 0.6573181E+01 Ellipticity 0.2587365E-01 Gb(Abramov) 0.3412245E+00 Vb(Abramov) -0.4888132E+00 Hb(Abramov) -0.1475887E+00 Ex_ueg -0.9187944E-01 Ec_ueg -0.1235435E-01 Delta_ex -0.9039929E-01 Delta_ec 0.1790081E-01 Delta_et -0.2466230E+00 Pxc 0.7437010E+01 Qxc -0.5050010E+01 3,-1 105 3 -1 2.335466 -1.997456 -0.795721 Rho 0.8373550E-01 |GRAD(Rho)| 0.1263727E-15 GRAD(Rho)x -0.4157238E-17 GRAD(Rho)y 0.3831299E-16 GRAD(Rho)z -0.1203532E-15 Laplacian 0.3806587E+00 (-1/4)Del**2(Rho)) -0.9516468E-01 Diamond 0.4039978E+00 Metallicity 0.2901305E+01 Ellipticity 0.2917813E-01 Gb(Abramov) 0.1094601E+00 Vb(Abramov) -0.1237555E+00 Hb(Abramov) -0.1429541E-01 Ex_ueg -0.2705606E-01 Ec_ueg -0.4350840E-02 Delta_ex -0.3608773E-01 Delta_ec 0.1187692E-01 Delta_et -0.1429200E+00 Pxc 0.6218584E+01 Qxc -0.3038476E+01 3,-1 106 3 -1 2.867486 -2.094010 0.736035 Rho 0.3147362E-01 |GRAD(Rho)| 0.1228002E-14 GRAD(Rho)x 0.8997163E-15 GRAD(Rho)y 0.7967435E-15 GRAD(Rho)z -0.2523885E-15 Laplacian 0.1224556E+00 (-1/4)Del**2(Rho)) -0.3061389E-01 Diamond 0.3624570E-01 Metallicity 0.1765546E+01 Ellipticity 0.8342534E-01 Gb(Abramov) 0.2941763E-01 Vb(Abramov) -0.2822138E-01 Hb(Abramov) 0.1196259E-02 Ex_ueg -0.7339175E-02 Ec_ueg -0.1419866E-02 Delta_ex -0.9241293E-02 Delta_ec 0.4110613E-02 Delta_et -0.3824834E-01 Pxc 0.5168922E+01 Qxc -0.2248154E+01 3,-1 107 3 -1 3.005161 3.453419 0.093351 Rho 0.2225655E+00 |GRAD(Rho)| 0.2919147E-15 GRAD(Rho)x -0.2164068E-15 GRAD(Rho)y -0.1830133E-15 GRAD(Rho)z -0.6991749E-16 Laplacian 0.8172703E+00 (-1/4)Del**2(Rho)) -0.2043176E+00 Diamond 0.2636736E+01 Metallicity 0.6891976E+01 Ellipticity 0.8716411E-02 Gb(Abramov) 0.3709037E+00 Vb(Abramov) -0.5374898E+00 Hb(Abramov) -0.1665861E+00 Ex_ueg -0.9961592E-01 Ec_ueg -0.1324225E-01 Delta_ex -0.9680767E-01 Delta_ec 0.1842413E-01 Delta_et -0.2542369E+00 Pxc 0.7522585E+01 Qxc -0.5254396E+01 3,-1 108 3 -1 2.626205 -0.528294 -1.883355 Rho 0.1823127E+00 |GRAD(Rho)| 0.1037743E-14 GRAD(Rho)x 0.2091155E-16 GRAD(Rho)y 0.9163677E-15 GRAD(Rho)z -0.4865628E-15 Laplacian 0.7507027E+00 (-1/4)Del**2(Rho)) -0.1876757E+00 Diamond 0.1882535E+01 Metallicity 0.5380717E+01 Ellipticity 0.2584754E-01 Gb(Abramov) 0.2934221E+00 Vb(Abramov) -0.3991685E+00 Hb(Abramov) -0.1057464E+00 Ex_ueg -0.7634977E-01 Ec_ueg -0.1054318E-01 Delta_ex -0.8432029E-01 Delta_ec 0.1756459E-01 Delta_et -0.2377375E+00 Pxc 0.7241627E+01 Qxc -0.4800584E+01 3,-1 109 3 -1 3.244446 -0.829636 1.933195 Rho 0.2181505E+00 |GRAD(Rho)| 0.1068816E-13 GRAD(Rho)x 0.7664767E-14 GRAD(Rho)y -0.5494845E-14 GRAD(Rho)z -0.5029397E-14 Laplacian 0.8069683E+00 (-1/4)Del**2(Rho)) -0.2017421E+00 Diamond 0.2558803E+01 Metallicity 0.6750722E+01 Ellipticity 0.3821068E-01 Gb(Abramov) 0.3614789E+00 Vb(Abramov) -0.5212156E+00 Hb(Abramov) -0.1597368E+00 Ex_ueg -0.9698992E-01 Ec_ueg -0.1294181E-01 Delta_ex -0.9519781E-01 Delta_ec 0.1848294E-01 Delta_et -0.2554956E+00 Pxc 0.7494309E+01 Qxc -0.5150576E+01 3,-1 110 3 -1 3.534941 0.113087 3.079824 Rho 0.2387275E+00 |GRAD(Rho)| 0.2229014E-15 GRAD(Rho)x 0.1123233E-15 GRAD(Rho)y 0.1054929E-15 GRAD(Rho)z 0.1610582E-15 Laplacian 0.8663259E+00 (-1/4)Del**2(Rho)) -0.2165815E+00 Diamond 0.3043687E+01 Metallicity 0.7307508E+01 Ellipticity 0.7129945E-02 Gb(Abramov) 0.4081661E+00 Vb(Abramov) -0.5997508E+00 Hb(Abramov) -0.1915847E+00 Ex_ueg -0.1093759E+00 Ec_ueg -0.1435119E-01 Delta_ex -0.1045207E+00 Delta_ec 0.1916114E-01 Delta_et -0.2653360E+00 Pxc 0.7621380E+01 Qxc -0.5454828E+01 3,-1 111 3 -1 3.389601 0.086785 -3.044728 Rho 0.2410110E+00 |GRAD(Rho)| 0.1350609E-11 GRAD(Rho)x -0.9215247E-12 GRAD(Rho)y 0.3307129E-12 GRAD(Rho)z 0.9303576E-12 Laplacian 0.8914002E+00 (-1/4)Del**2(Rho)) -0.2228501E+00 Diamond 0.3143778E+01 Metallicity 0.7215534E+01 Ellipticity 0.8714727E-02 Gb(Abramov) 0.4165637E+00 Vb(Abramov) -0.6102774E+00 Hb(Abramov) -0.1937137E+00 Ex_ueg -0.1107731E+00 Ec_ueg -0.1450903E-01 Delta_ex -0.1076861E+00 Delta_ec 0.1943246E-01 Delta_et -0.2681690E+00 Pxc 0.7634768E+01 Qxc -0.5541558E+01 3,-1 112 3 -1 2.912341 0.626131 1.798628 Rho 0.1677733E+00 |GRAD(Rho)| 0.5727556E-16 GRAD(Rho)x -0.1722018E-16 GRAD(Rho)y -0.3474868E-16 GRAD(Rho)z 0.4214836E-16 Laplacian 0.6930032E+00 (-1/4)Del**2(Rho)) -0.1732508E+00 Diamond 0.1605801E+01 Metallicity 0.5074765E+01 Ellipticity 0.1128726E-01 Gb(Abramov) 0.2620350E+00 Vb(Abramov) -0.3508193E+00 Hb(Abramov) -0.8878424E-01 Ex_ueg -0.6834112E-01 Ec_ueg -0.9590804E-02 Delta_ex -0.7650834E-01 Delta_ec 0.1708147E-01 Delta_et -0.2306707E+00 Pxc 0.7125692E+01 Qxc -0.4479026E+01 3,-1 113 3 -1 3.169469 0.997503 -1.850168 Rho 0.1966597E+00 |GRAD(Rho)| 0.7453267E-15 GRAD(Rho)x 0.2993753E-15 GRAD(Rho)y 0.5983170E-15 GRAD(Rho)z 0.3284862E-15 Laplacian 0.7326556E+00 (-1/4)Del**2(Rho)) -0.1831639E+00 Diamond 0.2068907E+01 Metallicity 0.6255168E+01 Ellipticity 0.4037015E-01 Gb(Abramov) 0.3130627E+00 Vb(Abramov) -0.4429616E+00 Hb(Abramov) -0.1298988E+00 Ex_ueg -0.8446412E-01 Ec_ueg -0.1149479E-01 Delta_ex -0.8428923E-01 Delta_ec 0.1749393E-01 Delta_et -0.2407329E+00 Pxc 0.7348032E+01 Qxc -0.4818197E+01 3,-1 114 3 -1 -2.945464 2.220796 0.876182 Rho 0.1822175E+00 |GRAD(Rho)| 0.6468245E-14 GRAD(Rho)x -0.3944246E-14 GRAD(Rho)y -0.2623959E-14 GRAD(Rho)z -0.4404083E-14 Laplacian 0.6983987E+00 (-1/4)Del**2(Rho)) -0.1745997E+00 Diamond 0.1787707E+01 Metallicity 0.5778654E+01 Ellipticity 0.5421906E-01 Gb(Abramov) 0.2845583E+00 Vb(Abramov) -0.3945169E+00 Hb(Abramov) -0.1099586E+00 Ex_ueg -0.7629661E-01 Ec_ueg -0.1053690E-01 Delta_ex -0.7872270E-01 Delta_ec 0.1685673E-01 Delta_et -0.2297535E+00 Pxc 0.7240895E+01 Qxc -0.4670105E+01 3,-1 115 3 -1 -1.885030 2.856848 -0.408670 Rho 0.1677551E+00 |GRAD(Rho)| 0.8228282E-15 GRAD(Rho)x 0.2441894E-15 GRAD(Rho)y 0.3770991E-16 GRAD(Rho)z -0.7848540E-15 Laplacian 0.7201031E+00 (-1/4)Del**2(Rho)) -0.1800258E+00 Diamond 0.1633195E+01 Metallicity 0.4882903E+01 Ellipticity 0.3907547E-01 Gb(Abramov) 0.2665252E+00 Vb(Abramov) -0.3530247E+00 Hb(Abramov) -0.8649947E-01 Ex_ueg -0.6833126E-01 Ec_ueg -0.9589622E-02 Delta_ex -0.7919613E-01 Delta_ec 0.1721088E-01 Delta_et -0.2309555E+00 Pxc 0.7125542E+01 Qxc -0.4601516E+01 3,-1 116 3 -1 -2.035237 0.794921 2.888196 Rho 0.1402696E+00 |GRAD(Rho)| 0.1356109E-15 GRAD(Rho)x 0.4061692E-16 GRAD(Rho)y -0.5696127E-16 GRAD(Rho)z 0.1161723E-15 Laplacian 0.5548492E+00 (-1/4)Del**2(Rho)) -0.1387123E+00 Diamond 0.1039731E+01 Metallicity 0.4703026E+01 Ellipticity 0.4193046E-01 Gb(Abramov) 0.2012028E+00 Vb(Abramov) -0.2636933E+00 Hb(Abramov) -0.6249049E-01 Ex_ueg -0.5382736E-01 Ec_ueg -0.7823567E-02 Delta_ex -0.5864129E-01 Delta_ec 0.1435794E-01 Delta_et -0.1893815E+00 Pxc 0.6880156E+01 Qxc -0.4084243E+01 3,-1 117 3 -1 -0.784727 2.539556 -1.808151 Rho 0.1099165E+00 |GRAD(Rho)| 0.2840082E-15 GRAD(Rho)x 0.1742381E-15 GRAD(Rho)y -0.1298840E-15 GRAD(Rho)z -0.1828439E-15 Laplacian 0.4628693E+00 (-1/4)Del**2(Rho)) -0.1157173E+00 Diamond 0.6580579E+00 Metallicity 0.3754851E+01 Ellipticity 0.2837470E-01 Gb(Abramov) 0.1495618E+00 Vb(Abramov) -0.1834062E+00 Hb(Abramov) -0.3384444E-01 Ex_ueg -0.3888678E-01 Ec_ueg -0.5929574E-02 Delta_ex -0.4631270E-01 Delta_ec 0.1298377E-01 Delta_et -0.1647441E+00 Pxc 0.6558107E+01 Qxc -0.3566968E+01 3,-1 118 3 -1 -0.678198 1.547043 -2.821253 Rho 0.2296156E+00 |GRAD(Rho)| 0.8542188E-11 GRAD(Rho)x -0.5220553E-11 GRAD(Rho)y -0.6395023E-11 GRAD(Rho)z -0.2195103E-11 Laplacian 0.9008089E+00 (-1/4)Del**2(Rho)) -0.2252022E+00 Diamond 0.2965918E+01 Metallicity 0.6586422E+01 Ellipticity 0.2431723E-01 Gb(Abramov) 0.3973476E+00 Vb(Abramov) -0.5694930E+00 Hb(Abramov) -0.1721454E+00 Ex_ueg -0.1038453E+00 Ec_ueg -0.1372422E-01 Delta_ex -0.1072794E+00 Delta_ec 0.1960678E-01 Delta_et -0.2688022E+00 Pxc 0.7566571E+01 Qxc -0.5471547E+01 3,-1 119 3 -1 -0.242862 2.907951 -3.249141 Rho 0.2367820E+00 |GRAD(Rho)| 0.7302933E-15 GRAD(Rho)x -0.1405668E-15 GRAD(Rho)y 0.5741935E-15 GRAD(Rho)z -0.4288020E-15 Laplacian 0.8840853E+00 (-1/4)Del**2(Rho)) -0.2210213E+00 Diamond 0.3059397E+01 Metallicity 0.7063722E+01 Ellipticity 0.2652409E-01 Gb(Abramov) 0.4075531E+00 Vb(Abramov) -0.5940848E+00 Hb(Abramov) -0.1865318E+00 Ex_ueg -0.1081891E+00 Ec_ueg -0.1421695E-01 Delta_ex -0.1063478E+00 Delta_ec 0.1944404E-01 Delta_et -0.2684907E+00 Pxc 0.7609866E+01 Qxc -0.5469432E+01 3,-1 120 3 -1 1.658946 -3.169954 0.826624 Rho 0.1076127E+00 |GRAD(Rho)| 0.5405100E-15 GRAD(Rho)x 0.2877811E-15 GRAD(Rho)y -0.1647174E-15 GRAD(Rho)z -0.4268504E-15 Laplacian 0.4380583E+00 (-1/4)Del**2(Rho)) -0.1095146E+00 Diamond 0.6155170E+00 Metallicity 0.3829900E+01 Ellipticity 0.1447560E-01 Gb(Abramov) 0.1429147E+00 Vb(Abramov) -0.1763148E+00 Hb(Abramov) -0.3340012E-01 Ex_ueg -0.3780391E-01 Ec_ueg -0.5788468E-02 Delta_ex -0.4374419E-01 Delta_ec 0.1257938E-01 Delta_et -0.1592776E+00 Pxc 0.6530900E+01 Qxc -0.3477453E+01 3,-1 121 3 -1 2.688942 1.964164 0.631918 Rho 0.1100409E+00 |GRAD(Rho)| 0.7913640E-13 GRAD(Rho)x -0.5962917E-13 GRAD(Rho)y 0.4765327E-13 GRAD(Rho)z 0.2088294E-13 Laplacian 0.4857399E+00 (-1/4)Del**2(Rho)) -0.1214350E+00 Diamond 0.7039689E+00 Metallicity 0.3584811E+01 Ellipticity 0.4028167E-01 Gb(Abramov) 0.1535102E+00 Vb(Abramov) -0.1855855E+00 Hb(Abramov) -0.3207524E-01 Ex_ueg -0.3894549E-01 Ec_ueg -0.5937208E-02 Delta_ex -0.4880143E-01 Delta_ec 0.1395663E-01 Delta_et -0.1775935E+00 Pxc 0.6559564E+01 Qxc -0.3496649E+01 3,-1 122 3 -1 -2.545869 -1.061810 0.304731 Rho 0.2780484E+00 |GRAD(Rho)| 0.6649990E-13 GRAD(Rho)x 0.1029869E-13 GRAD(Rho)y -0.7963620E-14 GRAD(Rho)z 0.6521315E-13 Laplacian -0.1263211E+01 (-1/4)Del**2(Rho)) 0.3158027E+00 Diamond 0.4142624E+01 Metallicity -0.6461570E+01 Ellipticity 0.2414587E-02 Gb(Abramov) 0.1295617E+00 Vb(Abramov) -0.5749261E+00 Hb(Abramov) -0.4453644E+00 Ex_ueg -0.1340332E+00 Ec_ueg -0.1710892E-01 Delta_ex 0.1171953E+00 Delta_ec 0.4734879E-01 Delta_et -0.1049985E+01 Pxc 0.7834111E+01 Qxc 0.2475149E+01 3,-1 123 3 -1 2.974502 2.126631 -0.750987 Rho 0.8559113E-01 |GRAD(Rho)| 0.9220523E-15 GRAD(Rho)x 0.8577530E-15 GRAD(Rho)y 0.3376815E-15 GRAD(Rho)z -0.2028136E-16 Laplacian 0.3655028E+00 (-1/4)Del**2(Rho)) -0.9137571E-01 Diamond 0.3932962E+00 Metallicity 0.3134034E+01 Ellipticity 0.2589623E-01 Gb(Abramov) 0.1086462E+00 Vb(Abramov) -0.1259168E+00 Hb(Abramov) -0.1727053E-01 Ex_ueg -0.2785844E-01 Ec_ueg -0.4460824E-02 Delta_ex -0.3471453E-01 Delta_ec 0.1116370E-01 Delta_et -0.1348443E+00 Pxc 0.6245133E+01 Qxc -0.3109590E+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 76 69 96 90 77 104 78 118 117 119 80 83 68 85 82 84 67 66 95 105 94 106 120 107 92 121 97 123 98 45 56 115 114 61 59 48 57 46 116 49 99 110 112 103 109 100 102 108 111 113 101 86 64 70 52 88 73 122 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 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 23 36 42 36 36 42 2.434957 2.010767 1.893339 1.904227 1.777812 1.796985 2.324715 1.760228 2.028238 1.748493 2.048959 2.053377 2.425369 1.738197 1.808015 1.884740 1.970389 2.178936 2.388991 2.123515 1.788449 2.560772 2.047346 1.773605 2.533963 2.026700 1.986079 2.130263 1.933298 1.737647 2.547418 1.862798 1.847589 1.803590 2.307438 1.897547 1.886144 2.112351 1.951241 1.735696 2.512488 1.745833 1.869253 2.179238 1.781866 2.003935 2.408299 1.836594 1.741397 1.818108 1.876757 1.736343 3.071606 1.669604 1.530481 1.726379 1.750139 1.038431 2.437084 2.010960 1.893586 1.904537 1.777823 1.797010 2.326123 1.760339 2.028397 1.748518 2.049702 2.053903 2.426790 1.738206 1.808472 1.884992 1.971053 2.180012 2.390988 2.123655 1.788481 2.561303 2.047803 1.773613 2.535737 2.026870 1.986413 2.130959 1.933710 1.737652 2.549060 1.862955 1.848019 1.803830 2.308567 1.898743 1.886310 2.113133 1.951951 1.735718 2.513884 1.745861 1.869531 2.179620 1.781990 2.004680 2.410063 1.836686 1.741404 1.818357 1.877301 1.736379 3.107861 1.669640 1.534119 1.726454 1.750190 1.038532 27 26 27 25 25 25 27 22 25 22 26 25 27 23 23 25 25 29 28 26 26 29 24 25 29 25 24 25 25 21 31 22 22 27 28 26 26 28 25 24 29 26 23 26 24 26 28 23 22 24 25 23 33 23 24 24 24 19 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Ta O W W Ta Ta 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 As O O O O O H 2.2714 -0.9439 2.3730 2.4745 2.0520 2.2491 2.4885 -0.8896 -0.7915 2.4836 2.3953 2.4810 -1.0935 -0.8621 -1.1159 -1.0993 -0.7766 -0.9963 -0.8130 -0.9861 -0.7861 -0.9180 -0.7878 -1.0071 -1.0001 -0.8043 -0.9813 -0.9169 -0.8720 -0.8010 -0.9500 -0.9645 -1.0083 -0.9854 -0.9862 2.2538 -0.7694 -0.9273 -1.0374 -1.0238 -0.9022 0.2746 2.1001 1.9423 2.1298 2.1005 2.1565 2.1099 2.0750 1.9498 1.9683 2.1116 2.1261 2.0831 1.9332 1.9572 1.9327 1.9270 1.8842 1.9321 1.9621 1.9297 1.9674 1.9441 1.9601 1.9276 1.9278 1.9607 1.9319 1.9424 1.9602 1.9657 1.9511 1.9455 1.9403 1.9431 1.9427 0.8793 1.9681 1.9552 1.9330 1.9354 1.9499 0.5400 6.0640 4.9753 6.1088 6.0898 6.0961 6.0680 6.0947 4.9105 4.7869 6.0924 6.1015 6.0945 5.1270 4.8683 5.1472 5.1379 4.8602 5.0365 4.8165 5.0281 4.7830 4.9413 4.7942 5.0533 5.0434 4.8096 5.0195 4.9469 4.8794 4.7998 4.9636 4.9856 5.0354 5.0090 5.0124 1.3081 4.7652 4.9354 5.0760 5.0626 4.9231 0.1854 2.5330 0.0263 3.3598 3.3065 2.6652 2.5397 3.3147 0.0293 0.0363 3.2835 3.3488 3.3138 0.0333 0.0367 0.0361 0.0343 0.0322 0.0278 0.0344 0.0283 0.0358 0.0325 0.0335 0.0262 0.0289 0.0340 0.0299 0.0276 0.0324 0.0356 0.0353 0.0334 0.0327 0.0333 0.0311 10.5588 0.0361 0.0368 0.0283 0.0258 0.0291 0.0000 14.0316 0.0000 14.0286 14.0286 14.0302 14.0333 14.0272 0.0000 0.0000 14.0288 14.0283 14.0276 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 Ta O W W Ta Ta 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 As O O O O O H 2.313328 -1.027087 2.480418 2.490920 2.285124 2.361918 2.442658 -0.955851 -0.824718 2.513881 2.472050 2.445612 -1.106367 -0.875922 -1.101251 -1.106932 -0.633523 -0.993395 -0.853687 -0.990473 -0.818012 -0.930216 -0.856511 -0.994447 -0.978912 -0.852001 -0.978044 -1.000520 -0.917697 -0.838072 -0.929457 -0.941666 -0.978022 -0.952806 -0.956831 2.288343 -0.802603 -0.908180 -1.032330 -1.021745 -0.969679 0.032706 1.845860 -0.952219 1.947904 1.934635 1.843613 1.855281 1.926117 -0.872686 -0.706030 1.951848 1.932234 1.930247 -0.778321 -0.759663 -0.767181 -0.775438 -0.734653 -0.751533 -0.750944 -0.742615 -0.710373 -0.721365 -0.760398 -0.749939 -0.733530 -0.748953 -0.747142 -0.935612 -0.780010 -0.723734 -0.772437 -0.768479 -0.812250 -0.779794 -0.772181 1.703195 -0.680350 -0.758160 -0.862196 -0.855079 -0.884148 0.276478 1.977319 -0.948214 2.035629 2.025711 1.925011 1.951907 2.017490 -0.849483 -0.696595 2.050554 2.015776 2.043309 -0.831406 -0.800238 -0.835151 -0.831618 -0.827985 -0.845229 -0.724013 -0.834396 -0.674831 -0.783995 -0.761353 -0.854035 -0.826755 -0.728433 -0.821309 -0.938315 -0.795850 -0.716798 -0.787040 -0.802262 -0.846171 -0.821308 -0.848708 1.708311 -0.659472 -0.768512 -0.922015 -0.921726 -0.880715 0.432914 -22.48313963 -1.54178711 -11.77445489 25.42649137 11.69397255 37.17356906 8.44453124 -29.04451153 28.32213446 17.35053898 -298.8034 330.3462 -43.6630 -323.3004 -31.3935 -366.8142 Jun19-2024 13:13:00 Nodes: 1 Procs: 1 Jun19-2024 13:13:02 Nodes: 1 Procs: 1 0 Jun19-2024 13:13:04 Nodes: 1 Procs: 1 Jun19-2024 13:13:05 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun19-2024 13:13:08 Nodes: 1 Procs: 1 Jun19-2024 13:13:11 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun19-2024 13:13:15 Nodes: 1 Procs: 1 Jun19-2024 13:13:17 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun19-2024 13:13:21 Nodes: 1 Procs: 1 Jun19-2024 13:13:23 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun19-2024 13:13:27 Nodes: 1 Procs: 5 *** (NO TITLE) *** -5 -12.89256053 -13.23441865 -13.19622812 -13.22892426 -13.33765175 -13.39070060 -13.41710558 -13.42841718 -13.44015679 -13.44637938 -13.45044161 -13.45368663 -13.45519018 -13.45627751 -13.45688644 -13.45828106 -13.45878820 -13.45936837 -13.46317157 -13.46804323 -13.46832793 -13.45529702 -13.45399616 -13.44242766 -13.46941014 -13.47180344 -13.47457875 -13.47557070 -13.47657305 -13.47203148 -13.47693421 -13.47754593 -13.47837738 -13.47872496 -13.47929421 -13.47952158 -13.47972184 -13.47984444 -13.47993657 -13.47999678 -13.48004294 -13.48008336 -13.48011335 -13.48012994 -13.48014000 -13.48014926 -13.48015827 -13.48016431 -13.48017248 GEOMETRY CONVERGED