ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 21:39:01 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.54 0.04 12.87 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 21:39:01 Nodes: 1 Procs: 1 Jun19-2024 21:39:06 Nodes: 1 Procs: 1 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 21:39:20 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.01 0.06 14.98 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 21:39:01 Nodes: 1 Procs: 1 Jun19-2024 21:39:06 Nodes: 1 Procs: 1 0 Jun19-2024 21:39:20 Nodes: 1 Procs: 1 Jun19-2024 21:39:24 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 21:39:40 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 2.00 0.05 17.29 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 21:39:01 Nodes: 1 Procs: 1 Jun19-2024 21:39:06 Nodes: 1 Procs: 1 0 Jun19-2024 21:39:20 Nodes: 1 Procs: 1 Jun19-2024 21:39:24 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun19-2024 21:39:40 Nodes: 1 Procs: 1 Jun19-2024 21:39:45 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 21:40:05 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.80 0.06 15.50 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 21:39:01 Nodes: 1 Procs: 1 Jun19-2024 21:39:06 Nodes: 1 Procs: 1 0 Jun19-2024 21:39:20 Nodes: 1 Procs: 1 Jun19-2024 21:39:24 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun19-2024 21:39:40 Nodes: 1 Procs: 1 Jun19-2024 21:39:45 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun19-2024 21:40:05 Nodes: 1 Procs: 1 Jun19-2024 21:40:09 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 21:40:27 Hydrogen (TZP) c10-39 c10-39 c10-39 c10-39 c10-39 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.68 0.06 12.48 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 21:39:01 Nodes: 1 Procs: 1 Jun19-2024 21:39:06 Nodes: 1 Procs: 1 0 Jun19-2024 21:39:20 Nodes: 1 Procs: 1 Jun19-2024 21:39:24 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun19-2024 21:39:40 Nodes: 1 Procs: 1 Jun19-2024 21:39:45 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun19-2024 21:40:05 Nodes: 1 Procs: 1 Jun19-2024 21:40:09 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun19-2024 21:40:27 Nodes: 1 Procs: 1 Jun19-2024 21:40:30 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 21:40:46 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP TZP 2261.8927999999996 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PW92 == Not Default == Restricted Restricted Point Charge Nuclei Frozen Orbital(s) 3 1 1.93000 78.39000 conjugate-gradient 1000 1.0E-08 0.00000 t21.Ta ADF 2019.304 Jun19-2024 21:39:45 1 1 Tantalum TZP 4d t21.O ADF 2019.304 Jun19-2024 21:40:30 1 1 Oxygen TZP 1s t21.W ADF 2019.304 Jun19-2024 21:40:09 1 1 Tungsten TZP 4d t21.As ADF 2019.304 Jun19-2024 21:39:24 1 1 Arsenic TZP 3p t21.H ADF 2019.304 Jun19-2024 21:39:06 1 1 Hydrogen TZP 1 1 -14.80521734 0.74774238 0.00100000 F 0.11272695 0.00066667 F 0.74774238 0.11272695 0.30035309 0.01000000 F 0.07047953 0.00666667 F Cartesian 2261.8927999999996 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2 2 -14.99801017 0.13513622 0.00100000 F 0.02347246 0.00066667 F 0.13513622 0.02347246 0.15146636 0.01000000 F 0.03214549 0.00666667 F Cartesian 2261.8927999999996 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3 3 -15.01896441 0.06580893 0.00100000 F 0.01264844 0.00066667 F 0.06580893 0.01264844 0.07785033 0.01000000 F 0.01166447 0.00666667 F Cartesian 2261.8927999999996 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300.540346 214.465930 71.612853 156.761075 358.019617 119.818299 202.864305 196.870729 135.798543 95.475588 33.821009 130.808055 213.935946 183.560547 378.473564 38.092416 120.942695 63.099963 335.995701 19.431019 48.835541 46.374766 341.994386 230.089624 238.678653 2366.153608 3133.009294 2186.238386 1719.195287 2360.188500 3167.377866 533.808641 2893.000505 323.203626 799.168392 363.822771 82.691764 315.391307 1027.607748 646.433685 74.000321 590.313046 480.827828 137.023304 127.239863 650.671609 44.034554 64.912347 78.979886 243.807426 74.244130 50.923497 343.761942 192.470495 827.874911 1.000000 298.150000 61924.2263 63443.5408 87837.2753 1 NOSYM 298.15 49.016 41.064 215.333 305.413 0.889 0.889 105.915 107.693 2.981 2.981 190.253 196.214 2261.8927999999996 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231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -4.046 -4.024 -3.977 -3.934 -3.889 -3.795 -3.689 -3.653 -3.552 -3.520 -0.305 -0.120 -0.080 0.018 0.040 0.056 0.162 0.191 0.227 0.246 A A A A A A A A A A A A A A A A A A A A 0.00000000052144 0.00034654296052 0.00025745783697 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 73 73 73 73 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 74 74 74 74 74 33 1 1.867601 -2.707320 1.748553 -1.722762 2.616987 1.912465 3.673259 -0.180443 -0.007433 -0.136653 -0.031303 -3.627767 2.761597 -3.742244 -2.902756 2.812049 3.850921 -2.440017 -2.751291 3.958935 2.598412 1.291173 -1.136326 -0.002507 -1.579803 -1.158578 0.003162 -0.127342 0.858337 -1.392962 -0.102940 0.847548 1.401694 -1.486882 -1.129430 3.403537 1.258518 -1.272560 -2.902269 -3.206716 1.337748 1.362472 2.922909 1.237218 -1.291084 -1.544897 -1.186441 -3.529493 2.991343 1.236446 1.355246 -3.141320 1.353105 -1.447420 1.209700 -1.173843 2.961485 -1.649829 3.044518 -0.040198 0.254926 -3.578817 1.795032 1.569165 3.013861 0.040486 0.276980 -3.494860 -1.706135 3.562161 -1.481886 -1.431998 0.236101 -0.083076 -5.434744 1.426277 1.606582 -3.471564 -1.370203 1.561832 3.555971 3.614902 -1.445673 1.416637 -1.362145 1.635585 -3.538637 1.347557 1.575515 3.467020 0.154386 -0.084318 5.372262 0.054026 3.496891 2.138776 2.417454 -3.493162 -0.047512 0.019190 3.438555 -2.085456 2.842580 -3.738071 2.933471 5.451480 0.274652 -0.059986 -2.754191 3.905724 -2.554162 2.859141 3.809012 2.508971 -1.835443 2.517779 -1.896911 1.762633 2.541070 1.898484 1.874604 -2.694944 -1.744668 1.710637 2.549304 -1.904535 -0.126037 -0.002901 3.602511 -0.216227 -0.229263 -0.001690 -3.132368 1.169834 0.383354 1 3 -3 1.867601 -2.707320 1.748553 Rho 0.3882647E+07 3,-3 2 3 -3 -1.722762 2.616987 1.912465 Rho 0.3882647E+07 3,-3 3 3 -3 3.673259 -0.180443 -0.007433 Rho 0.3882647E+07 3,-3 4 3 -3 -0.136653 -0.031303 -3.627767 Rho 0.3882647E+07 3,-3 5 3 -3 2.761597 -3.742244 -2.902756 Rho 0.3190754E+03 3,-3 6 3 -3 2.812049 3.850921 -2.440017 Rho 0.3190967E+03 3,-3 7 3 -3 -2.751291 3.958935 2.598412 Rho 0.3190209E+03 3,-3 8 3 -3 1.291173 -1.136326 -0.002507 Rho 0.3190105E+03 3,-3 9 3 -3 -1.579803 -1.158578 0.003162 Rho 0.3191693E+03 3,-3 10 3 -3 -0.127342 0.858337 -1.392962 Rho 0.3190212E+03 3,-3 11 3 -3 -0.102940 0.847548 1.401694 Rho 0.3190128E+03 3,-3 12 3 -3 -1.486882 -1.129430 3.403537 Rho 0.3191660E+03 3,-3 13 3 -3 1.258518 -1.272560 -2.902269 Rho 0.3187918E+03 3,-3 14 3 -3 -3.206716 1.337748 1.362472 Rho 0.3186330E+03 3,-3 15 3 -3 2.922909 1.237218 -1.291084 Rho 0.3188626E+03 3,-3 16 3 -3 -1.544897 -1.186441 -3.529493 Rho 0.3190340E+03 3,-3 17 3 -3 2.991343 1.236446 1.355246 Rho 0.3188814E+03 3,-3 18 3 -3 -3.141320 1.353105 -1.447420 Rho 0.3191173E+03 3,-3 19 3 -3 1.209700 -1.173843 2.961485 Rho 0.3188225E+03 3,-3 20 3 -3 -1.649829 3.044518 -0.040198 Rho 0.3188233E+03 3,-3 21 3 -3 0.254926 -3.578817 1.795032 Rho 0.3190309E+03 3,-3 22 3 -3 1.569165 3.013861 0.040486 Rho 0.3188667E+03 3,-3 23 3 -3 0.276980 -3.494860 -1.706135 Rho 0.3191511E+03 3,-3 24 3 -3 3.562161 -1.481886 -1.431998 Rho 0.3188738E+03 3,-3 25 3 -3 0.236101 -0.083076 -5.434744 Rho 0.3189768E+03 3,-3 26 3 -3 1.426277 1.606582 -3.471564 Rho 0.3189903E+03 3,-3 27 3 -3 -1.370203 1.561832 3.555971 Rho 0.3188516E+03 3,-3 28 3 -3 3.614902 -1.445673 1.416637 Rho 0.3188915E+03 3,-3 29 3 -3 -1.362145 1.635585 -3.538637 Rho 0.3188608E+03 3,-3 30 3 -3 1.347557 1.575515 3.467020 Rho 0.3189446E+03 3,-3 31 3 -3 0.154386 -0.084318 5.372262 Rho 0.3190874E+03 3,-3 32 3 -3 0.054026 3.496891 2.138776 Rho 0.3188683E+03 3,-3 33 3 -3 2.417454 -3.493162 -0.047512 Rho 0.3188339E+03 3,-3 34 3 -3 0.019190 3.438555 -2.085456 Rho 0.3189097E+03 3,-3 35 3 -3 2.842580 -3.738071 2.933471 Rho 0.3189720E+03 3,-3 36 3 -3 5.451480 0.274652 -0.059986 Rho 0.3189922E+03 3,-3 37 3 -3 -2.754191 3.905724 -2.554162 Rho 0.3190962E+03 3,-3 38 3 -3 2.859141 3.809012 2.508971 Rho 0.3191065E+03 3,-3 39 3 -3 -1.835443 2.517779 -1.896911 Rho 0.4361415E+07 3,-3 40 3 -3 1.762633 2.541070 1.898484 Rho 0.4361415E+07 3,-3 41 3 -3 1.874604 -2.694944 -1.744668 Rho 0.4361415E+07 3,-3 42 3 -3 1.710637 2.549304 -1.904535 Rho 0.4361415E+07 3,-3 43 3 -3 -0.126037 -0.002901 3.602511 Rho 0.4361415E+07 3,-3 44 3 -3 -0.216227 -0.229263 -0.001690 Rho 0.4276106E+05 3,-3 45 3 -3 -3.132368 1.169834 0.383354 Rho 0.4469352E+00 3,-3 46 3 -1 -3.139201 1.257931 -0.244877 Rho 0.3305121E-01 |GRAD(Rho)| 0.4967335E-15 GRAD(Rho)x 0.3319212E-15 GRAD(Rho)y -0.2431980E-15 GRAD(Rho)z -0.2782574E-15 Laplacian 0.1018025E+00 (-1/4)Del**2(Rho)) -0.2545062E-01 Diamond 0.4235200E-01 Metallicity 0.2304096E+01 Ellipticity 0.6352952E-02 Gb(Abramov) 0.2674053E-01 Vb(Abramov) -0.2803043E-01 Hb(Abramov) -0.1289903E-02 Ex_ueg -0.7833724E-02 Ec_ueg -0.1502040E-02 Delta_ex -0.8532020E-02 Delta_ec 0.4773110E-02 Delta_et -0.4502977E-01 Pxc 0.5215391E+01 Qxc -0.1787518E+01 3,-1 47 3 -1 -2.329070 0.196602 0.543772 Rho 0.6655319E-02 |GRAD(Rho)| 0.1518244E-16 GRAD(Rho)x 0.1069498E-16 GRAD(Rho)y -0.9754146E-17 GRAD(Rho)z -0.4580437E-17 Laplacian 0.2345849E-01 (-1/4)Del**2(Rho)) -0.5864621E-02 Diamond 0.8985988E-03 Metallicity 0.6917163E+00 Ellipticity 0.1830569E+00 Gb(Abramov) 0.4585857E-02 Vb(Abramov) -0.3307092E-02 Hb(Abramov) 0.1278765E-02 Ex_ueg -0.9245781E-03 Ec_ueg -0.2188290E-03 Delta_ex -0.1294080E-02 Delta_ec 0.8460233E-03 Delta_et -0.4963838E-02 Pxc 0.4225117E+01 Qxc -0.1529603E+01 3,-1 48 3 +1 -2.607790 1.889293 -0.067379 Rho 0.1335557E-01 |GRAD(Rho)| 0.1480363E-16 GRAD(Rho)x -0.2954184E-17 GRAD(Rho)y 0.1185442E-16 GRAD(Rho)z -0.8360199E-17 Laplacian 0.5940381E-01 (-1/4)Del**2(Rho)) -0.1485095E-01 Diamond 0.2746886E-02 Metallicity 0.8721069E+00 Ellipticity -0.1419205E+01 Gb(Abramov) 0.1205924E-01 Vb(Abramov) -0.9267523E-02 Hb(Abramov) 0.2791714E-02 Ex_ueg -0.2340283E-02 Ec_ueg -0.5225031E-03 Delta_ex -0.3001393E-02 Delta_ec 0.7665499E-03 Delta_et -0.5902731E-02 Pxc 0.4478984E+01 Qxc -0.3915457E+01 3,+1 49 3 +1 -1.870814 0.480672 0.754006 Rho 0.5920232E-02 |GRAD(Rho)| 0.1432279E-16 GRAD(Rho)x -0.6285014E-17 GRAD(Rho)y 0.1034791E-16 GRAD(Rho)z 0.7652565E-17 Laplacian 0.2106997E-01 (-1/4)Del**2(Rho)) -0.5267493E-02 Diamond 0.4182102E-03 Metallicity 0.6336465E+00 Ellipticity -0.1697546E+01 Gb(Abramov) 0.4067950E-02 Vb(Abramov) -0.2868407E-02 Hb(Abramov) 0.1199543E-02 Ex_ueg -0.7909882E-03 Ec_ueg -0.1867266E-03 Delta_ex -0.9355938E-03 Delta_ec 0.4007693E-03 Delta_et -0.2393420E-02 Pxc 0.4236077E+01 Qxc -0.2334495E+01 3,+1 50 3 +1 -1.969731 0.391498 -0.754299 Rho 0.5805540E-02 |GRAD(Rho)| 0.2350566E-14 GRAD(Rho)x -0.1295609E-14 GRAD(Rho)y 0.1624195E-14 GRAD(Rho)z -0.1099339E-14 Laplacian 0.2051196E-01 (-1/4)Del**2(Rho)) -0.5127989E-02 Diamond 0.4616474E-03 Metallicity 0.6300046E+00 Ellipticity -0.2300263E+01 Gb(Abramov) 0.3957102E-02 Vb(Abramov) -0.2786215E-02 Hb(Abramov) 0.1170887E-02 Ex_ueg -0.7706228E-03 Ec_ueg -0.1817415E-03 Delta_ex -0.9563107E-03 Delta_ec 0.4786428E-03 Delta_et -0.2784821E-02 Pxc 0.4240214E+01 Qxc -0.1997963E+01 3,+1 51 3 +3 -1.792504 0.998953 -0.010712 Rho 0.4077557E-02 |GRAD(Rho)| 0.7099117E-17 GRAD(Rho)x 0.3310475E-17 GRAD(Rho)y -0.6162902E-17 GRAD(Rho)z 0.1207003E-17 Laplacian 0.1499089E-01 (-1/4)Del**2(Rho)) -0.3747722E-02 Diamond 0.9853545E-04 Metallicity 0.4783942E+00 Ellipticity -0.3848849E+00 Gb(Abramov) 0.2797296E-02 Vb(Abramov) -0.1846870E-02 Hb(Abramov) 0.9504260E-03 Ex_ueg -0.4811182E-03 Ec_ueg -0.1074349E-03 Delta_ex -0.5131544E-03 Delta_ec 0.1080766E-03 Delta_et -0.7017286E-03 Pxc 0.4478231E+01 Qxc -0.4748060E+01 3,+3 52 3 -1 -0.904533 1.694974 1.621004 Rho 0.4082479E-01 |GRAD(Rho)| 0.6906504E-16 GRAD(Rho)x 0.5360321E-16 GRAD(Rho)y -0.4336004E-16 GRAD(Rho)z -0.4072217E-17 Laplacian 0.1647045E+00 (-1/4)Del**2(Rho)) -0.4117614E-01 Diamond 0.6742962E-01 Metallicity 0.2025105E+01 Ellipticity 0.2845622E-01 Gb(Abramov) 0.4134842E-01 Vb(Abramov) -0.4152071E-01 Hb(Abramov) -0.1722890E-03 Ex_ueg -0.1038206E-01 Ec_ueg -0.1914362E-02 Delta_ex -0.1311616E-01 Delta_ec 0.5322990E-02 Delta_et -0.5324538E-01 Pxc 0.5423251E+01 Qxc -0.2464058E+01 3,-1 53 3 -1 -2.236937 0.238065 -0.673854 Rho 0.5925331E-02 |GRAD(Rho)| 0.5215049E-15 GRAD(Rho)x 0.5186620E-15 GRAD(Rho)y 0.4972740E-16 GRAD(Rho)z 0.2200712E-16 Laplacian 0.2044785E-01 (-1/4)Del**2(Rho)) -0.5111963E-02 Diamond 0.6377022E-03 Metallicity 0.6538626E+00 Ellipticity 0.6430257E+00 Gb(Abramov) 0.3965063E-02 Vb(Abramov) -0.2818162E-02 Hb(Abramov) 0.1146901E-02 Ex_ueg -0.7918967E-03 Ec_ueg -0.1869484E-03 Delta_ex -0.1079461E-02 Delta_ec 0.6948004E-03 Delta_et -0.3950276E-02 Pxc 0.4235912E+01 Qxc -0.1553628E+01 3,-1 54 3 +1 -2.414656 0.353320 -0.181917 Rho 0.5346041E-02 |GRAD(Rho)| 0.2419453E-17 GRAD(Rho)x 0.2043123E-18 GRAD(Rho)y -0.2380013E-17 GRAD(Rho)z -0.3841193E-18 Laplacian 0.1819232E-01 (-1/4)Del**2(Rho)) -0.4548079E-02 Diamond 0.3152379E-03 Metallicity 0.6191258E+00 Ellipticity -0.1722203E+01 Gb(Abramov) 0.3501358E-02 Vb(Abramov) -0.2454638E-02 Hb(Abramov) 0.1046721E-02 Ex_ueg -0.6903904E-03 Ec_ueg -0.1618346E-03 Delta_ex -0.7898130E-03 Delta_ec 0.3470009E-03 Delta_et -0.2013324E-02 Pxc 0.4266025E+01 Qxc -0.2276112E+01 3,+1 55 3 -1 0.802413 3.008953 -1.992359 Rho 0.1522859E+00 |GRAD(Rho)| 0.3060466E-15 GRAD(Rho)x 0.3039290E-15 GRAD(Rho)y -0.2485533E-16 GRAD(Rho)z -0.2595987E-16 Laplacian 0.5995031E+00 (-1/4)Del**2(Rho)) -0.1498758E+00 Diamond 0.1234775E+01 Metallicity 0.4991768E+01 Ellipticity 0.3526452E-01 Gb(Abramov) 0.2246081E+00 Vb(Abramov) -0.2993403E+00 Hb(Abramov) -0.7473227E-01 Ex_ueg -0.6006174E-01 Ec_ueg -0.8590003E-02 Delta_ex -0.6459771E-01 Delta_ec 0.1511199E-01 Delta_et -0.2014919E+00 Pxc 0.6992051E+01 Qxc -0.4274601E+01 3,-1 56 3 -1 -0.969616 1.655480 -1.614994 Rho 0.4378460E-01 |GRAD(Rho)| 0.2254612E-12 GRAD(Rho)x -0.1574434E-12 GRAD(Rho)y 0.1533180E-12 GRAD(Rho)z -0.5037773E-13 Laplacian 0.1627642E+00 (-1/4)Del**2(Rho)) -0.4069104E-01 Diamond 0.6752252E-01 Metallicity 0.2302802E+01 Ellipticity 0.2994915E-01 Gb(Abramov) 0.4274460E-01 Vb(Abramov) -0.4479815E-01 Hb(Abramov) -0.2053554E-02 Ex_ueg -0.1139760E-01 Ec_ueg -0.2074305E-02 Delta_ex -0.1288909E-01 Delta_ec 0.4729161E-02 Delta_et -0.4812989E-01 Pxc 0.5494661E+01 Qxc -0.2725449E+01 3,-1 57 3 +1 -0.836854 1.602687 0.021567 Rho 0.7392265E-02 |GRAD(Rho)| 0.1295438E-17 GRAD(Rho)x -0.6011403E-18 GRAD(Rho)y -0.9946367E-18 GRAD(Rho)z -0.5722649E-18 Laplacian 0.2852129E-01 (-1/4)Del**2(Rho)) -0.7130322E-02 Diamond 0.6085929E-03 Metallicity 0.6777558E+00 Ellipticity -0.1376411E+01 Gb(Abramov) 0.5558984E-02 Vb(Abramov) -0.3987646E-02 Hb(Abramov) 0.1571338E-02 Ex_ueg -0.1063543E-02 Ec_ueg -0.2512711E-03 Delta_ex -0.1247400E-02 Delta_ec 0.3889724E-03 Delta_et -0.2567130E-02 Pxc 0.4232651E+01 Qxc -0.3206912E+01 3,+1 58 3 -1 -2.497584 1.942188 1.606934 Rho 0.1148656E+00 |GRAD(Rho)| 0.5796895E-15 GRAD(Rho)x -0.4847468E-15 GRAD(Rho)y -0.2644776E-15 GRAD(Rho)z -0.1763861E-15 Laplacian 0.4532916E+00 (-1/4)Del**2(Rho)) -0.1133229E+00 Diamond 0.6930221E+00 Metallicity 0.4126217E+01 Ellipticity 0.1023716E+00 Gb(Abramov) 0.1534811E+00 Vb(Abramov) -0.1936393E+00 Hb(Abramov) -0.4015818E-01 Ex_ueg -0.4123870E-01 Ec_ueg -0.6234040E-02 Delta_ex -0.4601800E-01 Delta_ec 0.1293165E-01 Delta_et -0.1659601E+00 Pxc 0.6615085E+01 Qxc -0.3558554E+01 3,-1 59 3 +3 -0.037826 2.170568 0.001702 Rho 0.4137745E-02 |GRAD(Rho)| 0.1671029E-15 GRAD(Rho)x 0.1189233E-16 GRAD(Rho)y -0.1626176E-15 GRAD(Rho)z -0.3657133E-16 Laplacian 0.1677343E-01 (-1/4)Del**2(Rho)) -0.4193357E-02 Diamond 0.1078400E-03 Metallicity 0.4381244E+00 Ellipticity -0.2668222E+00 Gb(Abramov) 0.3101774E-02 Vb(Abramov) -0.2010190E-02 Hb(Abramov) 0.1091584E-02 Ex_ueg -0.4906103E-03 Ec_ueg -0.1099973E-03 Delta_ex -0.5708435E-03 Delta_ec 0.1110508E-03 Delta_et -0.7411401E-03 Pxc 0.4460204E+01 Qxc -0.5140383E+01 3,+3 60 3 +3 -0.028820 1.909414 2.677959 Rho 0.1144083E-01 |GRAD(Rho)| 0.1777756E-15 GRAD(Rho)x -0.1204564E-16 GRAD(Rho)y -0.1038384E-15 GRAD(Rho)z -0.1437938E-15 Laplacian 0.4948759E-01 (-1/4)Del**2(Rho)) -0.1237190E-01 Diamond 0.9846356E-03 Metallicity 0.8088711E+00 Ellipticity -0.6653816E+00 Gb(Abramov) 0.9915811E-02 Vb(Abramov) -0.7459723E-02 Hb(Abramov) 0.2456088E-02 Ex_ueg -0.1903977E-02 Ec_ueg -0.4338176E-03 Delta_ex -0.2133384E-02 Delta_ec 0.1624671E-03 Delta_et -0.1581957E-02 Pxc 0.4388888E+01 Qxc -0.1313118E+02 3,+3 61 3 +1 -0.041939 2.119985 -1.720864 Rho 0.2323759E-01 |GRAD(Rho)| 0.5955609E-11 GRAD(Rho)x -0.5745806E-11 GRAD(Rho)y 0.1446832E-11 GRAD(Rho)z -0.6013834E-12 Laplacian 0.9026325E-01 (-1/4)Del**2(Rho)) -0.2256581E-01 Diamond 0.1153158E-01 Metallicity 0.1444621E+01 Ellipticity -0.5564672E+01 Gb(Abramov) 0.2047705E-01 Vb(Abramov) -0.1838829E-01 Hb(Abramov) 0.2088763E-02 Ex_ueg -0.4897485E-02 Ec_ueg -0.1000395E-02 Delta_ex -0.5608083E-02 Delta_ec 0.1714689E-02 Delta_et -0.1481461E-01 Pxc 0.4895550E+01 Qxc -0.3270613E+01 3,+1 62 3 +1 -0.023883 2.081854 2.911964 Rho 0.1170315E-01 |GRAD(Rho)| 0.4415075E-13 GRAD(Rho)x 0.3795441E-13 GRAD(Rho)y 0.9870144E-14 GRAD(Rho)z -0.2028132E-13 Laplacian 0.5148965E-01 (-1/4)Del**2(Rho)) -0.1287241E-01 Diamond 0.1592475E-02 Metallicity 0.8073544E+00 Ellipticity -0.1172474E+01 Gb(Abramov) 0.1031371E-01 Vb(Abramov) -0.7755004E-02 Hb(Abramov) 0.2558704E-02 Ex_ueg -0.1962405E-02 Ec_ueg -0.4458826E-03 Delta_ex -0.2394457E-02 Delta_ec 0.4543809E-03 Delta_et -0.3552845E-02 Pxc 0.4401169E+01 Qxc -0.5269713E+01 3,+1 63 3 +3 1.478636 0.984842 0.037172 Rho 0.3600535E-02 |GRAD(Rho)| 0.1698013E-11 GRAD(Rho)x 0.7061196E-12 GRAD(Rho)y -0.1500647E-11 GRAD(Rho)z 0.3642800E-12 Laplacian 0.1381256E-01 (-1/4)Del**2(Rho)) -0.3453141E-02 Diamond 0.7138645E-04 Metallicity 0.4219723E+00 Ellipticity -0.2235968E+00 Gb(Abramov) 0.2544949E-02 Vb(Abramov) -0.1636757E-02 Hb(Abramov) 0.9081920E-03 Ex_ueg -0.4075752E-03 Ec_ueg -0.8719435E-04 Delta_ex -0.4501567E-03 Delta_ec 0.8597161E-04 Delta_et -0.5673168E-03 Pxc 0.4674331E+01 Qxc -0.5236109E+01 3,+3 64 3 -1 -1.571354 2.039469 -2.761867 Rho 0.1510869E+00 |GRAD(Rho)| 0.3536165E-15 GRAD(Rho)x -0.5959724E-16 GRAD(Rho)y 0.1207666E-15 GRAD(Rho)z 0.3269683E-15 Laplacian 0.5871997E+00 (-1/4)Del**2(Rho)) -0.1467999E+00 Diamond 0.1200728E+01 Metallicity 0.5029663E+01 Ellipticity 0.4057212E-01 Gb(Abramov) 0.2209256E+00 Vb(Abramov) -0.2950513E+00 Hb(Abramov) -0.7412571E-01 Ex_ueg -0.5943208E-01 Ec_ueg -0.8513130E-02 Delta_ex -0.6317576E-01 Delta_ec 0.1487900E-01 Delta_et -0.1982836E+00 Pxc 0.6981226E+01 Qxc -0.4245969E+01 3,-1 65 3 -1 -2.533656 1.889607 -1.651759 Rho 0.2035199E+00 |GRAD(Rho)| 0.1368856E-13 GRAD(Rho)x 0.3061516E-14 GRAD(Rho)y -0.1210062E-13 GRAD(Rho)z 0.5619515E-14 Laplacian 0.7928311E+00 (-1/4)Del**2(Rho)) -0.1982078E+00 Diamond 0.2283701E+01 Metallicity 0.6120364E+01 Ellipticity 0.1640231E-01 Gb(Abramov) 0.3343225E+00 Vb(Abramov) -0.4704372E+00 Hb(Abramov) -0.1361147E+00 Ex_ueg -0.8841532E-01 Ec_ueg -0.1195391E-01 Delta_ex -0.9168503E-01 Delta_ec 0.1817128E-01 Delta_et -0.2487572E+00 Pxc 0.7396350E+01 Qxc -0.5045601E+01 3,-1 66 3 +1 0.512300 1.007770 -2.583304 Rho 0.2108100E-01 |GRAD(Rho)| 0.1873204E-16 GRAD(Rho)x 0.4786716E-17 GRAD(Rho)y 0.7283729E-17 GRAD(Rho)z 0.1658084E-16 Laplacian 0.7596295E-01 (-1/4)Del**2(Rho)) -0.1899074E-01 Diamond 0.6904175E-02 Metallicity 0.1459363E+01 Ellipticity -0.2386415E+01 Gb(Abramov) 0.1727956E-01 Vb(Abramov) -0.1556837E-01 Hb(Abramov) 0.1711183E-02 Ex_ueg -0.4301038E-02 Ec_ueg -0.8934984E-03 Delta_ex -0.4385294E-02 Delta_ec 0.1056871E-02 Delta_et -0.9022720E-02 Pxc 0.4813705E+01 Qxc -0.4149317E+01 3,+1 67 3 +1 2.011318 0.055687 -2.129209 Rho 0.4358563E-02 |GRAD(Rho)| 0.5202878E-15 GRAD(Rho)x -0.1391812E-15 GRAD(Rho)y 0.4388166E-15 GRAD(Rho)z -0.2424210E-15 Laplacian 0.1710505E-01 (-1/4)Del**2(Rho)) -0.4276264E-02 Diamond 0.3474916E-03 Metallicity 0.4685194E+00 Ellipticity -0.4567768E+01 Gb(Abramov) 0.3184761E-02 Vb(Abramov) -0.2093259E-02 Hb(Abramov) 0.1091502E-02 Ex_ueg -0.5258269E-03 Ec_ueg -0.1194144E-03 Delta_ex -0.8460639E-03 Delta_ec 0.5700816E-03 Delta_et -0.2957909E-02 Pxc 0.4403378E+01 Qxc -0.1484110E+01 3,+1 68 3 +3 1.681809 -0.040375 1.589962 Rho 0.3644956E-02 |GRAD(Rho)| 0.5399664E-13 GRAD(Rho)x 0.4891751E-14 GRAD(Rho)y -0.4887665E-13 GRAD(Rho)z -0.2242278E-13 Laplacian 0.1474021E-01 (-1/4)Del**2(Rho)) -0.3685052E-02 Diamond 0.9577751E-04 Metallicity 0.4035803E+00 Ellipticity -0.2182843E+00 Gb(Abramov) 0.2704571E-02 Vb(Abramov) -0.1724089E-02 Hb(Abramov) 0.9804817E-03 Ex_ueg -0.4142935E-03 Ec_ueg -0.8907406E-04 Delta_ex -0.5078658E-03 Delta_ec 0.1380328E-03 Delta_et -0.8164239E-03 Pxc 0.4651113E+01 Qxc -0.3679311E+01 3,+3 69 3 -1 -1.529057 2.049321 2.775991 Rho 0.1274383E+00 |GRAD(Rho)| 0.2616965E-15 GRAD(Rho)x 0.5038152E-17 GRAD(Rho)y -0.1065771E-15 GRAD(Rho)z 0.2389582E-15 Laplacian 0.5192050E+00 (-1/4)Del**2(Rho)) -0.1298012E+00 Diamond 0.8876903E+00 Metallicity 0.4283258E+01 Ellipticity 0.3976978E-01 Gb(Abramov) 0.1791962E+00 Vb(Abramov) -0.2285911E+00 Hb(Abramov) -0.4939494E-01 Ex_ueg -0.4736435E-01 Ec_ueg -0.7015295E-02 Delta_ex -0.5387150E-01 Delta_ec 0.1420582E-01 Delta_et -0.1853685E+00 Pxc 0.6751584E+01 Qxc -0.3792215E+01 3,-1 70 3 +1 0.709722 -0.678347 1.529046 Rho 0.8603057E-02 |GRAD(Rho)| 0.1081010E-16 GRAD(Rho)x 0.7806401E-18 GRAD(Rho)y -0.3498208E-17 GRAD(Rho)z 0.1019859E-16 Laplacian 0.3392369E-01 (-1/4)Del**2(Rho)) -0.8480922E-02 Diamond 0.9065766E-03 Metallicity 0.7337218E+00 Ellipticity -0.1429532E+01 Gb(Abramov) 0.6691054E-02 Vb(Abramov) -0.4901187E-02 Hb(Abramov) 0.1789868E-02 Ex_ueg -0.1301933E-02 Ec_ueg -0.3051169E-03 Delta_ex -0.1549138E-02 Delta_ec 0.4759907E-03 Delta_et -0.3254787E-02 Pxc 0.4266999E+01 Qxc -0.3254555E+01 3,+1 71 3 -1 0.643170 0.826461 3.516300 Rho 0.8315243E-01 |GRAD(Rho)| 0.5472466E-14 GRAD(Rho)x 0.3764641E-14 GRAD(Rho)y 0.3949467E-14 GRAD(Rho)z -0.4208000E-15 Laplacian 0.3307624E+00 (-1/4)Del**2(Rho)) -0.8269059E-01 Diamond 0.3248617E+00 Metallicity 0.3300314E+01 Ellipticity 0.2756126E-01 Gb(Abramov) 0.1006112E+00 Vb(Abramov) -0.1185318E+00 Hb(Abramov) -0.1792062E-01 Ex_ueg -0.2680515E-01 Ec_ueg -0.4316346E-02 Delta_ex -0.3080066E-01 Delta_ec 0.9427747E-02 Delta_et -0.1125270E+00 Pxc 0.6210149E+01 Qxc -0.3267022E+01 3,-1 72 3 -1 -0.851122 2.989546 -1.990183 Rho 0.1023228E+00 |GRAD(Rho)| 0.1814733E-15 GRAD(Rho)x 0.1147154E-15 GRAD(Rho)y 0.1376090E-15 GRAD(Rho)z -0.2892618E-16 Laplacian 0.4074970E+00 (-1/4)Del**2(Rho)) -0.1018742E+00 Diamond 0.5178441E+00 Metallicity 0.3785382E+01 Ellipticity 0.1738203E-01 Gb(Abramov) 0.1321883E+00 Vb(Abramov) -0.1625024E+00 Hb(Abramov) -0.3031408E-01 Ex_ueg -0.3534667E-01 Ec_ueg -0.5465975E-02 Delta_ex -0.3987179E-01 Delta_ec 0.1121061E-01 Delta_et -0.1397698E+00 Pxc 0.6466672E+01 Qxc -0.3556613E+01 3,-1 73 3 -1 -1.731487 2.786913 -0.907533 Rho 0.1422730E+00 |GRAD(Rho)| 0.1345249E-14 GRAD(Rho)x -0.3205850E-15 GRAD(Rho)y 0.6769962E-15 GRAD(Rho)z 0.1117406E-14 Laplacian 0.5781902E+00 (-1/4)Del**2(Rho)) -0.1445475E+00 Diamond 0.1101367E+01 Metallicity 0.4621111E+01 Ellipticity 0.1463116E-01 Gb(Abramov) 0.2076934E+00 Vb(Abramov) -0.2708393E+00 Hb(Abramov) -0.6314586E-01 Ex_ueg -0.5485483E-01 Ec_ueg -0.7950722E-02 Delta_ex -0.6131203E-01 Delta_ec 0.1489658E-01 Delta_et -0.1968752E+00 Pxc 0.6899352E+01 Qxc -0.4115846E+01 3,-1 74 3 -1 -1.686173 2.830496 0.874570 Rho 0.1192329E+00 |GRAD(Rho)| 0.2641310E-09 GRAD(Rho)x 0.9298321E-11 GRAD(Rho)y 0.5293038E-10 GRAD(Rho)z -0.2586060E-09 Laplacian 0.5108846E+00 (-1/4)Del**2(Rho)) -0.1277211E+00 Diamond 0.8083049E+00 Metallicity 0.3895986E+01 Ellipticity 0.1328650E-01 Gb(Abramov) 0.1680807E+00 Vb(Abramov) -0.2084403E+00 Hb(Abramov) -0.4035958E-01 Ex_ueg -0.4334243E-01 Ec_ueg -0.6504175E-02 Delta_ex -0.5220432E-01 Delta_ec 0.1424364E-01 Delta_et -0.1837589E+00 Pxc 0.6663786E+01 Qxc -0.3665096E+01 3,-1 75 3 -1 -0.776330 3.073416 2.027796 Rho 0.1234638E+00 |GRAD(Rho)| 0.4032208E-12 GRAD(Rho)x 0.3610019E-12 GRAD(Rho)y 0.1741979E-12 GRAD(Rho)z 0.4381384E-13 Laplacian 0.5117347E+00 (-1/4)Del**2(Rho)) -0.1279337E+00 Diamond 0.8422475E+00 Metallicity 0.4122251E+01 Ellipticity 0.3171038E-01 Gb(Abramov) 0.1731849E+00 Vb(Abramov) -0.2184361E+00 Hb(Abramov) -0.4525122E-01 Ex_ueg -0.4540509E-01 Ec_ueg -0.6767145E-02 Delta_ex -0.5269784E-01 Delta_ec 0.1410557E-01 Delta_et -0.1830447E+00 Pxc 0.6709638E+01 Qxc -0.3735960E+01 3,-1 76 3 +1 0.005359 2.059958 -2.929697 Rho 0.1130819E-01 |GRAD(Rho)| 0.8146783E-17 GRAD(Rho)x 0.8080514E-17 GRAD(Rho)y -0.9439762E-18 GRAD(Rho)z 0.4292810E-18 Laplacian 0.5074828E-01 (-1/4)Del**2(Rho)) -0.1268707E-01 Diamond 0.1591495E-02 Metallicity 0.7735954E+00 Ellipticity -0.1191339E+01 Gb(Abramov) 0.1009382E-01 Vb(Abramov) -0.7500577E-02 Hb(Abramov) 0.2593247E-02 Ex_ueg -0.1874603E-02 Ec_ueg -0.4277277E-03 Delta_ex -0.2367295E-02 Delta_ec 0.5006503E-03 Delta_et -0.3824942E-02 Pxc 0.4382702E+01 Qxc -0.4728441E+01 3,+1 77 3 -1 -0.037006 3.011761 0.029715 Rho 0.6023368E-02 |GRAD(Rho)| 0.1065163E-16 GRAD(Rho)x -0.1052283E-16 GRAD(Rho)y -0.1025024E-17 GRAD(Rho)z -0.1294820E-17 Laplacian 0.2378092E-01 (-1/4)Del**2(Rho)) -0.5945231E-02 Diamond 0.8153516E-03 Metallicity 0.5778078E+00 Ellipticity 0.2395788E+01 Gb(Abramov) 0.4536021E-02 Vb(Abramov) -0.3126810E-02 Hb(Abramov) 0.1409210E-02 Ex_ueg -0.8094143E-03 Ec_ueg -0.1912149E-03 Delta_ex -0.1300797E-02 Delta_ec 0.8819698E-03 Delta_et -0.5012301E-02 Pxc 0.4233009E+01 Qxc -0.1474877E+01 3,-1 78 3 +1 1.511035 0.430323 -0.806668 Rho 0.6123248E-02 |GRAD(Rho)| 0.9428621E-17 GRAD(Rho)x 0.5283338E-17 GRAD(Rho)y 0.6816525E-17 GRAD(Rho)z -0.3810539E-17 Laplacian 0.2330496E-01 (-1/4)Del**2(Rho)) -0.5826240E-02 Diamond 0.4129739E-03 Metallicity 0.6059933E+00 Ellipticity -0.1394208E+01 Gb(Abramov) 0.4472604E-02 Vb(Abramov) -0.3118967E-02 Hb(Abramov) 0.1353636E-02 Ex_ueg -0.8273593E-03 Ec_ueg -0.1955664E-03 Delta_ex -0.9924331E-03 Delta_ec 0.3532254E-03 Delta_et -0.2188038E-02 Pxc 0.4230579E+01 Qxc -0.2809631E+01 3,+1 79 3 -1 -0.879839 -0.681661 0.000808 Rho 0.2055825E+00 |GRAD(Rho)| 0.7272739E-15 GRAD(Rho)x 0.6314393E-15 GRAD(Rho)y 0.3608225E-15 GRAD(Rho)z -0.4336809E-17 Laplacian 0.5980477E+00 (-1/4)Del**2(Rho)) -0.1495119E+00 Diamond 0.1715119E+01 Metallicity 0.8251268E+01 Ellipticity 0.1363160E-02 Gb(Abramov) 0.3052851E+00 Vb(Abramov) -0.4610584E+00 Hb(Abramov) -0.1557732E+00 Ex_ueg -0.8961206E-01 Ec_ueg -0.1209246E-01 Delta_ex -0.6915239E-01 Delta_ec 0.1333526E-01 Delta_et -0.1814667E+00 Pxc 0.7410570E+01 Qxc -0.5185681E+01 3,-1 80 3 -1 -0.861043 -0.607299 3.493935 Rho 0.2184983E+00 |GRAD(Rho)| 0.1940497E-10 GRAD(Rho)x -0.1487587E-10 GRAD(Rho)y -0.1225828E-10 GRAD(Rho)z -0.2235193E-11 Laplacian 0.8515326E+00 (-1/4)Del**2(Rho)) -0.2128832E+00 Diamond 0.2672047E+01 Metallicity 0.6414437E+01 Ellipticity 0.5172133E-02 Gb(Abramov) 0.3695097E+00 Vb(Abramov) -0.5261362E+00 Hb(Abramov) -0.1566265E+00 Ex_ueg -0.9719614E-01 Ec_ueg -0.1296544E-01 Delta_ex -0.1002958E+00 Delta_ec 0.1913683E-01 Delta_et -0.2631712E+00 Pxc 0.7496557E+01 Qxc -0.5240984E+01 3,-1 81 3 +1 -0.855953 1.375704 2.309599 Rho 0.2642810E-01 |GRAD(Rho)| 0.1974815E-12 GRAD(Rho)x -0.6678791E-13 GRAD(Rho)y 0.1308020E-12 GRAD(Rho)z -0.1320196E-12 Laplacian 0.9975310E-01 (-1/4)Del**2(Rho)) -0.2493827E-01 Diamond 0.1299290E-01 Metallicity 0.1619808E+01 Ellipticity -0.3088114E+01 Gb(Abramov) 0.2335805E-01 Vb(Abramov) -0.2177783E-01 Hb(Abramov) 0.1580224E-02 Ex_ueg -0.5813973E-02 Ec_ueg -0.1160882E-02 Delta_ex -0.6186999E-02 Delta_ec 0.1496319E-02 Delta_et -0.1342577E-01 Pxc 0.5008237E+01 Qxc -0.4134813E+01 3,+1 82 3 -1 -0.777622 0.847521 -3.569440 Rho 0.1019560E+00 |GRAD(Rho)| 0.1976203E-14 GRAD(Rho)x -0.1839708E-14 GRAD(Rho)y -0.7119414E-15 GRAD(Rho)z -0.1182898E-15 Laplacian 0.4160986E+00 (-1/4)Del**2(Rho)) -0.1040247E+00 Diamond 0.5496379E+00 Metallicity 0.3685004E+01 Ellipticity 0.2135272E-01 Gb(Abramov) 0.1332383E+00 Vb(Abramov) -0.1624520E+00 Hb(Abramov) -0.2921366E-01 Ex_ueg -0.3517780E-01 Ec_ueg -0.5443690E-02 Delta_ex -0.4106506E-01 Delta_ec 0.1214529E-01 Delta_et -0.1521946E+00 Pxc 0.6462124E+01 Qxc -0.3381151E+01 3,-1 83 3 +1 -0.637498 1.006613 -2.577649 Rho 0.2604627E-01 |GRAD(Rho)| 0.6851104E-15 GRAD(Rho)x -0.6002254E-15 GRAD(Rho)y -0.2029910E-15 GRAD(Rho)z 0.2605771E-15 Laplacian 0.9821506E-01 (-1/4)Del**2(Rho)) -0.2455377E-01 Diamond 0.1239406E-01 Metallicity 0.1605749E+01 Ellipticity -0.2873302E+01 Gb(Abramov) 0.2294037E-01 Vb(Abramov) -0.2132698E-01 Hb(Abramov) 0.1613392E-02 Ex_ueg -0.5702244E-02 Ec_ueg -0.1141535E-02 Delta_ex -0.6052671E-02 Delta_ec 0.1446812E-02 Delta_et -0.1294405E-01 Pxc 0.4995241E+01 Qxc -0.4183453E+01 3,+1 84 3 -1 -0.777774 0.828645 3.561027 Rho 0.1253493E+00 |GRAD(Rho)| 0.1349292E-15 GRAD(Rho)x 0.3754728E-16 GRAD(Rho)y 0.1251169E-15 GRAD(Rho)z 0.3379111E-16 Laplacian 0.4786459E+00 (-1/4)Del**2(Rho)) -0.1196615E+00 Diamond 0.7852143E+00 Metallicity 0.4519970E+01 Ellipticity 0.1708156E-01 Gb(Abramov) 0.1699187E+00 Vb(Abramov) -0.2201759E+00 Hb(Abramov) -0.5025723E-01 Ex_ueg -0.4633201E-01 Ec_ueg -0.6884737E-02 Delta_ex -0.4925243E-01 Delta_ec 0.1276173E-01 Delta_et -0.1653931E+00 Pxc 0.6729670E+01 Qxc -0.3859384E+01 3,-1 85 3 -1 -0.137141 0.393545 -2.461332 Rho 0.4544788E-01 |GRAD(Rho)| 0.3502815E-16 GRAD(Rho)x 0.1192443E-17 GRAD(Rho)y 0.3410790E-16 GRAD(Rho)z -0.7886724E-17 Laplacian 0.1839766E+00 (-1/4)Del**2(Rho)) -0.4599416E-01 Diamond 0.8771871E-01 Metallicity 0.2167903E+01 Ellipticity 0.1502275E-01 Gb(Abramov) 0.4728125E-01 Vb(Abramov) -0.4856835E-01 Hb(Abramov) -0.1287096E-02 Ex_ueg -0.1197852E-01 Ec_ueg -0.2164839E-02 Delta_ex -0.1506939E-01 Delta_ec 0.5993068E-02 Delta_et -0.6173368E-01 Pxc 0.5533217E+01 Qxc -0.2514471E+01 3,-1 86 3 -1 0.595066 -0.690476 -3.234308 Rho 0.1173343E+00 |GRAD(Rho)| 0.1090717E-14 GRAD(Rho)x -0.7714505E-15 GRAD(Rho)y 0.6652665E-15 GRAD(Rho)z -0.3898046E-15 Laplacian 0.5046796E+00 (-1/4)Del**2(Rho)) -0.1261699E+00 Diamond 0.7846097E+00 Metallicity 0.3839775E+01 Ellipticity 0.1085333E-01 Gb(Abramov) 0.1648573E+00 Vb(Abramov) -0.2035446E+00 Hb(Abramov) -0.3868736E-01 Ex_ueg -0.4242466E-01 Ec_ueg -0.6386572E-02 Delta_ex -0.5139460E-01 Delta_ec 0.1415665E-01 Delta_et -0.1821519E+00 Pxc 0.6642790E+01 Qxc -0.3630420E+01 3,-1 87 3 +3 -0.004286 1.873997 -2.705847 Rho 0.1105074E-01 |GRAD(Rho)| 0.1892727E-14 GRAD(Rho)x 0.1617471E-14 GRAD(Rho)y 0.6565304E-15 GRAD(Rho)z 0.7315551E-15 Laplacian 0.4883286E-01 (-1/4)Del**2(Rho)) -0.1220822E-01 Diamond 0.9961960E-03 Metallicity 0.7736654E+00 Ellipticity -0.6192163E+00 Gb(Abramov) 0.9712989E-02 Vb(Abramov) -0.7217763E-02 Hb(Abramov) 0.2495226E-02 Ex_ueg -0.1817915E-02 Ec_ueg -0.4159270E-03 Delta_ex -0.2106492E-02 Delta_ec 0.2010500E-03 Delta_et -0.1823853E-02 Pxc 0.4370754E+01 Qxc -0.1047745E+02 3,+3 88 3 +1 0.619413 1.184012 2.411781 Rho 0.2460642E-01 |GRAD(Rho)| 0.1110945E-16 GRAD(Rho)x -0.1008841E-16 GRAD(Rho)y 0.1502396E-17 GRAD(Rho)z 0.4403029E-17 Laplacian 0.9845149E-01 (-1/4)Del**2(Rho)) -0.2461287E-01 Diamond 0.1415280E-01 Metallicity 0.1457040E+01 Ellipticity -0.9378989E+01 Gb(Abramov) 0.2238557E-01 Vb(Abramov) -0.2015827E-01 Hb(Abramov) 0.2227300E-02 Ex_ueg -0.5285867E-02 Ec_ueg -0.1068918E-02 Delta_ex -0.6269720E-02 Delta_ec 0.1978549E-02 Delta_et -0.1732245E-01 Pxc 0.4945062E+01 Qxc -0.3168847E+01 3,+1 89 3 +1 0.024522 2.137444 1.743708 Rho 0.2145405E-01 |GRAD(Rho)| 0.1151741E-15 GRAD(Rho)x 0.8204275E-16 GRAD(Rho)y 0.7697078E-16 GRAD(Rho)z 0.2468905E-16 Laplacian 0.7688340E-01 (-1/4)Del**2(Rho)) -0.1922085E-01 Diamond 0.8316474E-02 Metallicity 0.1484668E+01 Ellipticity -0.4817956E+01 Gb(Abramov) 0.1757000E-01 Vb(Abramov) -0.1591915E-01 Hb(Abramov) 0.1650852E-02 Ex_ueg -0.4402819E-02 Ec_ueg -0.9118941E-03 Delta_ex -0.4613793E-02 Delta_ec 0.1344873E-02 Delta_et -0.1141724E-01 Pxc 0.4828213E+01 Qxc -0.3430653E+01 3,+1 90 3 -1 0.025711 -0.044416 4.554873 Rho 0.2105795E+00 |GRAD(Rho)| 0.3670715E-14 GRAD(Rho)x -0.2289334E-14 GRAD(Rho)y 0.2805393E-14 GRAD(Rho)z -0.6023827E-15 Laplacian 0.7817177E+00 (-1/4)Del**2(Rho)) -0.1954294E+00 Diamond 0.2374603E+01 Metallicity 0.6570371E+01 Ellipticity 0.1466186E-01 Gb(Abramov) 0.3442936E+00 Vb(Abramov) -0.4931577E+00 Hb(Abramov) -0.1488642E+00 Ex_ueg -0.9252797E-01 Ec_ueg -0.1242911E-01 Delta_ex -0.9137771E-01 Delta_ec 0.1807112E-01 Delta_et -0.2491764E+00 Pxc 0.7444455E+01 Qxc -0.5056560E+01 3,-1 91 3 -1 0.063601 -0.057150 -4.595043 Rho 0.1839401E+00 |GRAD(Rho)| 0.1901066E-15 GRAD(Rho)x -0.2783689E-16 GRAD(Rho)y -0.9978048E-18 GRAD(Rho)z 0.1880549E-15 Laplacian 0.6977104E+00 (-1/4)Del**2(Rho)) -0.1744276E+00 Diamond 0.1813940E+01 Metallicity 0.5875778E+01 Ellipticity 0.2230562E-01 Gb(Abramov) 0.2871014E+00 Vb(Abramov) -0.3997751E+00 Hb(Abramov) -0.1126738E+00 Ex_ueg -0.7725981E-01 Ec_ueg -0.1065053E-01 Delta_ex -0.7889039E-01 Delta_ec 0.1690251E-01 Delta_et -0.2309186E+00 Pxc 0.7254079E+01 Qxc -0.4667378E+01 3,-1 92 3 +1 0.674574 -0.659747 -1.544569 Rho 0.8588110E-02 |GRAD(Rho)| 0.9983217E-16 GRAD(Rho)x -0.9142926E-16 GRAD(Rho)y -0.1642696E-16 GRAD(Rho)z -0.3656922E-16 Laplacian 0.3343695E-01 (-1/4)Del**2(Rho)) -0.8359237E-02 Diamond 0.8905170E-03 Metallicity 0.7422484E+00 Ellipticity -0.1442106E+01 Gb(Abramov) 0.6606929E-02 Vb(Abramov) -0.4854622E-02 Hb(Abramov) 0.1752307E-02 Ex_ueg -0.1298918E-02 Ec_ueg -0.3044482E-03 Delta_ex -0.1525816E-02 Delta_ec 0.4684062E-03 Delta_et -0.3202109E-02 Pxc 0.4266468E+01 Qxc -0.3257463E+01 3,+1 93 3 -1 -0.172366 0.294047 -0.669926 Rho 0.1596802E+00 |GRAD(Rho)| 0.1091466E-15 GRAD(Rho)x -0.2233456E-16 GRAD(Rho)y -0.5724587E-16 GRAD(Rho)z 0.9020562E-16 Laplacian 0.3682026E+00 (-1/4)Del**2(Rho)) -0.9205064E-01 Diamond 0.8247315E+00 Metallicity 0.8795853E+01 Ellipticity 0.4122965E-02 Gb(Abramov) 0.1963111E+00 Vb(Abramov) -0.3005715E+00 Hb(Abramov) -0.1042604E+00 Ex_ueg -0.6398129E-01 Ec_ueg -0.9066036E-02 Delta_ex -0.4034325E-01 Delta_ec 0.9530052E-02 Delta_et -0.1287696E+00 Pxc 0.7057251E+01 Qxc -0.4233266E+01 3,-1 94 3 +1 0.627117 1.618899 -0.001072 Rho 0.6353992E-02 |GRAD(Rho)| 0.7895245E-17 GRAD(Rho)x 0.4452859E-17 GRAD(Rho)y -0.6461546E-17 GRAD(Rho)z 0.8691121E-18 Laplacian 0.2471869E-01 (-1/4)Del**2(Rho)) -0.6179673E-02 Diamond 0.4495298E-03 Metallicity 0.6076667E+00 Ellipticity -0.1361120E+01 Gb(Abramov) 0.4745646E-02 Vb(Abramov) -0.3311618E-02 Hb(Abramov) 0.1434027E-02 Ex_ueg -0.8691885E-03 Ec_ueg -0.2056380E-03 Delta_ex -0.1054666E-02 Delta_ec 0.3613756E-03 Delta_et -0.2271492E-02 Pxc 0.4226789E+01 Qxc -0.2918476E+01 3,+1 95 3 -1 -0.160694 0.287590 0.673080 Rho 0.1579889E+00 |GRAD(Rho)| 0.3075933E-15 GRAD(Rho)x 0.2927346E-16 GRAD(Rho)y 0.1040834E-15 GRAD(Rho)z 0.2879641E-15 Laplacian 0.3630871E+00 (-1/4)Del**2(Rho)) -0.9077178E-01 Diamond 0.8026417E+00 Metallicity 0.8762876E+01 Ellipticity 0.8559499E-02 Gb(Abramov) 0.1930848E+00 Vb(Abramov) -0.2953979E+00 Hb(Abramov) -0.1023130E+00 Ex_ueg -0.6307935E-01 Ec_ueg -0.8956865E-02 Delta_ex -0.3967596E-01 Delta_ec 0.9417608E-02 Delta_et -0.1270513E+00 Pxc 0.7042570E+01 Qxc -0.4212955E+01 3,-1 96 3 -1 -0.116253 0.410075 2.456111 Rho 0.5245784E-01 |GRAD(Rho)| 0.1530210E-15 GRAD(Rho)x -0.3474640E-16 GRAD(Rho)y -0.1446080E-15 GRAD(Rho)z -0.3600906E-16 Laplacian 0.1948208E+00 (-1/4)Del**2(Rho)) -0.4870520E-01 Diamond 0.1044542E+00 Metallicity 0.2600131E+01 Ellipticity 0.2909514E-01 Gb(Abramov) 0.5357679E-01 Vb(Abramov) -0.5844837E-01 Hb(Abramov) -0.4871581E-02 Ex_ueg -0.1450326E-01 Ec_ueg -0.2551178E-02 Delta_ex -0.1619251E-01 Delta_ec 0.5733251E-02 Delta_et -0.6119257E-01 Pxc 0.5684926E+01 Qxc -0.2824316E+01 3,-1 97 3 -1 0.681147 0.824880 -3.533733 Rho 0.6257407E-01 |GRAD(Rho)| 0.2561139E-15 GRAD(Rho)x -0.2138860E-15 GRAD(Rho)y -0.1403991E-15 GRAD(Rho)z 0.1162849E-16 Laplacian 0.2631124E+00 (-1/4)Del**2(Rho)) -0.6577811E-01 Diamond 0.1897513E+00 Metallicity 0.2583028E+01 Ellipticity 0.1305820E-01 Gb(Abramov) 0.7216985E-01 Vb(Abramov) -0.7856160E-01 Hb(Abramov) -0.6391747E-02 Ex_ueg -0.1834753E-01 Ec_ueg -0.3120883E-02 Delta_ex -0.2320806E-01 Delta_ec 0.8329005E-02 Delta_et -0.9327582E-01 Pxc 0.5878955E+01 Qxc -0.2786414E+01 3,-1 98 3 +1 1.791113 -2.311252 0.235480 Rho 0.2560135E-01 |GRAD(Rho)| 0.5410677E-16 GRAD(Rho)x 0.1288159E-16 GRAD(Rho)y -0.4825815E-16 GRAD(Rho)z 0.2080284E-16 Laplacian 0.9651376E-01 (-1/4)Del**2(Rho)) -0.2412844E-01 Diamond 0.1195300E-01 Metallicity 0.1587798E+01 Ellipticity -0.2922582E+01 Gb(Abramov) 0.2247081E-01 Vb(Abramov) -0.2081318E-01 Hb(Abramov) 0.1657631E-02 Ex_ueg -0.5572740E-02 Ec_ueg -0.1119039E-02 Delta_ex -0.5926222E-02 Delta_ec 0.1433031E-02 Delta_et -0.1276726E-01 Pxc 0.4979936E+01 Qxc -0.4135445E+01 3,+1 99 3 +3 1.639231 -0.030507 -1.610523 Rho 0.3729689E-02 |GRAD(Rho)| 0.6173821E-17 GRAD(Rho)x -0.2008825E-17 GRAD(Rho)y -0.4816295E-17 GRAD(Rho)z -0.3299089E-17 Laplacian 0.1512185E-01 (-1/4)Del**2(Rho)) -0.3780464E-02 Diamond 0.1058017E-03 Metallicity 0.4087545E+00 Ellipticity -0.1409018E+00 Gb(Abramov) 0.2777856E-02 Vb(Abramov) -0.1775248E-02 Hb(Abramov) 0.1002608E-02 Ex_ueg -0.4271843E-03 Ec_ueg -0.9266256E-04 Delta_ex -0.5301112E-03 Delta_ec 0.1524887E-03 Delta_et -0.8919170E-03 Pxc 0.4610107E+01 Qxc -0.3476395E+01 3,+3 100 3 -1 0.508916 -0.665474 -0.003081 Rho 0.1627556E+00 |GRAD(Rho)| 0.4608246E-15 GRAD(Rho)x -0.4128642E-15 GRAD(Rho)y 0.2046974E-15 GRAD(Rho)z -0.1212951E-17 Laplacian 0.3807796E+00 (-1/4)Del**2(Rho)) -0.9519490E-01 Diamond 0.8705921E+00 Metallicity 0.8780096E+01 Ellipticity 0.4311346E-02 Gb(Abramov) 0.2027667E+00 Vb(Abramov) -0.3103384E+00 Hb(Abramov) -0.1075718E+00 Ex_ueg -0.6562957E-01 Ec_ueg -0.9264993E-02 Delta_ex -0.4189931E-01 Delta_ec 0.9775635E-02 Delta_et -0.1323473E+00 Pxc 0.7083607E+01 Qxc -0.4286096E+01 3,-1 101 3 -1 0.580492 -0.628625 3.248882 Rho 0.1608994E+00 |GRAD(Rho)| 0.1434992E-15 GRAD(Rho)x -0.1066584E-15 GRAD(Rho)y 0.9573505E-16 GRAD(Rho)z 0.7128629E-17 Laplacian 0.6587851E+00 (-1/4)Del**2(Rho)) -0.1646963E+00 Diamond 0.1443165E+01 Metallicity 0.4978822E+01 Ellipticity 0.9931090E-02 Gb(Abramov) 0.2464631E+00 Vb(Abramov) -0.3282299E+00 Hb(Abramov) -0.8176682E-01 Ex_ueg -0.6463348E-01 Ec_ueg -0.9144842E-02 Delta_ex -0.7190000E-01 Delta_ec 0.1627407E-01 Delta_et -0.2182894E+00 Pxc 0.7067752E+01 Qxc -0.4418072E+01 3,-1 102 3 +1 -0.039855 3.018845 0.269848 Rho 0.5972553E-02 |GRAD(Rho)| 0.9364369E-16 GRAD(Rho)x -0.6566674E-16 GRAD(Rho)y -0.1212023E-16 GRAD(Rho)z 0.6565150E-16 Laplacian 0.2410339E-01 (-1/4)Del**2(Rho)) -0.6025848E-02 Diamond 0.6580677E-03 Metallicity 0.5620845E+00 Ellipticity -0.2661199E+01 Gb(Abramov) 0.4581738E-02 Vb(Abramov) -0.3137628E-02 Hb(Abramov) 0.1444110E-02 Ex_ueg -0.8003226E-03 Ec_ueg -0.1890028E-03 Delta_ex -0.1199874E-02 Delta_ec 0.6859714E-03 Delta_et -0.3958090E-02 Pxc 0.4234447E+01 Qxc -0.1749160E+01 3,+1 103 3 +1 -0.032387 3.028479 -0.242916 Rho 0.5950357E-02 |GRAD(Rho)| 0.5623990E-17 GRAD(Rho)x 0.5243960E-17 GRAD(Rho)y 0.4377783E-18 GRAD(Rho)z -0.1984563E-17 Laplacian 0.2436963E-01 (-1/4)Del**2(Rho)) -0.6092407E-02 Diamond 0.6565486E-03 Metallicity 0.5525047E+00 Ellipticity -0.2415607E+01 Gb(Abramov) 0.4622619E-02 Vb(Abramov) -0.3152830E-02 Hb(Abramov) 0.1469788E-02 Ex_ueg -0.7963594E-03 Ec_ueg -0.1880371E-03 Delta_ex -0.1208182E-02 Delta_ec 0.6863713E-03 Delta_et -0.3959173E-02 Pxc 0.4235120E+01 Qxc -0.1760246E+01 3,+1 104 3 -1 0.775065 1.676295 -1.626282 Rho 0.3337409E-01 |GRAD(Rho)| 0.9596639E-16 GRAD(Rho)x 0.2904338E-16 GRAD(Rho)y 0.8689266E-16 GRAD(Rho)z -0.2856036E-16 Laplacian 0.1225881E+00 (-1/4)Del**2(Rho)) -0.3064702E-01 Diamond 0.3422904E-01 Metallicity 0.1944677E+01 Ellipticity 0.2997267E-01 Gb(Abramov) 0.3036443E-01 Vb(Abramov) -0.3008185E-01 Hb(Abramov) 0.2825828E-03 Ex_ueg -0.7935927E-02 Ec_ueg -0.1518924E-02 Delta_ex -0.9006773E-02 Delta_ec 0.3446229E-02 Delta_et -0.3259912E-01 Pxc 0.5224703E+01 Qxc -0.2613516E+01 3,-1 105 3 -1 0.812560 1.666724 1.633556 Rho 0.3216694E-01 |GRAD(Rho)| 0.3756843E-16 GRAD(Rho)x -0.1046350E-16 GRAD(Rho)y -0.3566570E-16 GRAD(Rho)z -0.5464395E-17 Laplacian 0.1169951E+00 (-1/4)Del**2(Rho)) -0.2924878E-01 Diamond 0.3064427E-01 Metallicity 0.1916292E+01 Ellipticity 0.8271015E-01 Gb(Abramov) 0.2884072E-01 Vb(Abramov) -0.2843266E-01 Hb(Abramov) 0.4080610E-03 Ex_ueg -0.7555525E-02 Ec_ueg -0.1455913E-02 Delta_ex -0.8484911E-02 Delta_ec 0.3230715E-02 Delta_et -0.3025646E-01 Pxc 0.5189546E+01 Qxc -0.2626326E+01 3,-1 106 3 -1 1.014026 -3.124106 -1.720939 Rho 0.2133212E+00 |GRAD(Rho)| 0.9454810E-15 GRAD(Rho)x 0.8605313E-15 GRAD(Rho)y 0.2911354E-15 GRAD(Rho)z -0.2620313E-15 Laplacian 0.8425119E+00 (-1/4)Del**2(Rho)) -0.2106280E+00 Diamond 0.2557624E+01 Metallicity 0.6229128E+01 Ellipticity 0.2099508E-02 Gb(Abramov) 0.3590901E+00 Vb(Abramov) -0.5075522E+00 Hb(Abramov) -0.1484621E+00 Ex_ueg -0.9413775E-01 Ec_ueg -0.1261442E-01 Delta_ex -0.9855204E-01 Delta_ec 0.1894168E-01 Delta_et -0.2596636E+00 Pxc 0.7462712E+01 Qxc -0.5202920E+01 3,-1 107 3 -1 2.153024 -3.112017 0.796111 Rho 0.1114161E+00 |GRAD(Rho)| 0.3737545E-15 GRAD(Rho)x 0.8011238E-16 GRAD(Rho)y 0.8805077E-16 GRAD(Rho)z 0.3542902E-15 Laplacian 0.4498454E+00 (-1/4)Del**2(Rho)) -0.1124614E+00 Diamond 0.6591977E+00 Metallicity 0.3951810E+01 Ellipticity 0.2866479E-01 Gb(Abramov) 0.1490452E+00 Vb(Abramov) -0.1856291E+00 Hb(Abramov) -0.3658388E-01 Ex_ueg -0.3959577E-01 Ec_ueg -0.6021639E-02 Delta_ex -0.4528810E-01 Delta_ec 0.1282155E-01 Delta_et -0.1634493E+00 Pxc 0.6575580E+01 Qxc -0.3532185E+01 3,-1 108 3 -1 1.003350 -3.174586 1.772396 Rho 0.1888282E+00 |GRAD(Rho)| 0.8067618E-14 GRAD(Rho)x 0.7079461E-14 GRAD(Rho)y 0.3798882E-14 GRAD(Rho)z -0.7322481E-15 Laplacian 0.7546690E+00 (-1/4)Del**2(Rho)) -0.1886673E+00 Diamond 0.1996978E+01 Metallicity 0.5675028E+01 Ellipticity 0.8292073E-02 Gb(Abramov) 0.3042268E+00 Vb(Abramov) -0.4197864E+00 Hb(Abramov) -0.1155596E+00 Ex_ueg -0.8000936E-01 Ec_ueg -0.1097390E-01 Delta_ex -0.8569370E-01 Delta_ec 0.1779119E-01 Delta_et -0.2425443E+00 Pxc 0.7290880E+01 Qxc -0.4816638E+01 3,-1 109 3 +1 1.563709 0.423909 0.827090 Rho 0.5682869E-02 |GRAD(Rho)| 0.1175070E-14 GRAD(Rho)x -0.7350147E-16 GRAD(Rho)y -0.1026262E-14 GRAD(Rho)z -0.5676032E-15 Laplacian 0.2141822E-01 (-1/4)Del**2(Rho)) -0.5354554E-02 Diamond 0.3418508E-03 Metallicity 0.5822498E+00 Ellipticity -0.1373442E+01 Gb(Abramov) 0.4089317E-02 Vb(Abramov) -0.2824081E-02 Hb(Abramov) 0.1265237E-02 Ex_ueg -0.7489887E-03 Ec_ueg -0.1764168E-03 Delta_ex -0.8949241E-03 Delta_ec 0.3229708E-03 Delta_et -0.1962448E-02 Pxc 0.4245564E+01 Qxc -0.2770913E+01 3,+1 110 3 +1 2.170135 -0.081650 2.071022 Rho 0.4402005E-02 |GRAD(Rho)| 0.7140379E-18 GRAD(Rho)x 0.5248709E-19 GRAD(Rho)y 0.7111660E-18 GRAD(Rho)z -0.3658089E-19 Laplacian 0.1707700E-01 (-1/4)Del**2(Rho)) -0.4269250E-02 Diamond 0.3380916E-03 Metallicity 0.4771107E+00 Ellipticity -0.3226264E+01 Gb(Abramov) 0.3185651E-02 Vb(Abramov) -0.2102052E-02 Hb(Abramov) 0.1083599E-02 Ex_ueg -0.5328265E-03 Ec_ueg -0.1212701E-03 Delta_ex -0.8313933E-03 Delta_ec 0.5426601E-03 Delta_et -0.2834338E-02 Pxc 0.4393716E+01 Qxc -0.1532070E+01 3,+1 111 3 +1 2.488018 -1.144206 -0.577534 Rho 0.2216846E-01 |GRAD(Rho)| 0.1048080E-16 GRAD(Rho)x -0.2437329E-17 GRAD(Rho)y -0.1011717E-16 GRAD(Rho)z -0.1244747E-17 Laplacian 0.8054285E-01 (-1/4)Del**2(Rho)) -0.2013571E-01 Diamond 0.8897768E-02 Metallicity 0.1496736E+01 Ellipticity -0.4097946E+01 Gb(Abramov) 0.1844678E-01 Vb(Abramov) -0.1675785E-01 Hb(Abramov) 0.1688930E-02 Ex_ueg -0.4599377E-02 Ec_ueg -0.9472350E-03 Delta_ex -0.4847782E-02 Delta_ec 0.1359800E-02 Delta_et -0.1165445E-01 Pxc 0.4855581E+01 Qxc -0.3565070E+01 3,+1 112 3 -1 0.849149 3.034952 2.018139 Rho 0.1333139E+00 |GRAD(Rho)| 0.1944715E-12 GRAD(Rho)x 0.1792349E-12 GRAD(Rho)y -0.7461065E-13 GRAD(Rho)z -0.1128029E-13 Laplacian 0.5264277E+00 (-1/4)Del**2(Rho)) -0.1316069E+00 Diamond 0.9230902E+00 Metallicity 0.4554076E+01 Ellipticity 0.9359250E-02 Gb(Abramov) 0.1876293E+00 Vb(Abramov) -0.2436516E+00 Hb(Abramov) -0.5602233E-01 Ex_ueg -0.5029819E-01 Ec_ueg -0.7384080E-02 Delta_ex -0.5489792E-01 Delta_ec 0.1368874E-01 Delta_et -0.1789385E+00 Pxc 0.6811707E+01 Qxc -0.4010444E+01 3,-1 113 3 -1 1.539598 -1.934817 -2.351160 Rho 0.1432384E+00 |GRAD(Rho)| 0.4115509E-09 GRAD(Rho)x -0.1342620E-09 GRAD(Rho)y 0.3043551E-09 GRAD(Rho)z -0.2423136E-09 Laplacian 0.5824393E+00 (-1/4)Del**2(Rho)) -0.1456098E+00 Diamond 0.1117437E+01 Metallicity 0.4639399E+01 Ellipticity 0.1005131E-01 Gb(Abramov) 0.2096636E+00 Vb(Abramov) -0.2737173E+00 Hb(Abramov) -0.6405374E-01 Ex_ueg -0.5535172E-01 Ec_ueg -0.8012090E-02 Delta_ex -0.6185327E-01 Delta_ec 0.1496093E-01 Delta_et -0.1978800E+00 Pxc 0.6908524E+01 Qxc -0.4134320E+01 3,-1 114 3 -1 1.549907 -1.885720 -0.859542 Rho 0.4611248E-01 |GRAD(Rho)| 0.5851758E-12 GRAD(Rho)x -0.1293327E-12 GRAD(Rho)y -0.4388224E-12 GRAD(Rho)z -0.3648817E-12 Laplacian 0.1736236E+00 (-1/4)Del**2(Rho)) -0.4340591E-01 Diamond 0.7796242E-01 Metallicity 0.2353433E+01 Ellipticity 0.2402152E-01 Gb(Abramov) 0.4596275E-01 Vb(Abramov) -0.4851960E-01 Hb(Abramov) -0.2556843E-02 Ex_ueg -0.1221264E-01 Ec_ueg -0.2201140E-02 Delta_ex -0.1396162E-01 Delta_ec 0.5100837E-02 Delta_et -0.5263903E-01 Pxc 0.5548326E+01 Qxc -0.2737123E+01 3,-1 115 3 -1 1.537668 -1.890804 0.860250 Rho 0.4326500E-01 |GRAD(Rho)| 0.2314828E-12 GRAD(Rho)x 0.1687755E-12 GRAD(Rho)y 0.1420201E-12 GRAD(Rho)z -0.7020989E-13 Laplacian 0.1773947E+00 (-1/4)Del**2(Rho)) -0.4434867E-01 Diamond 0.7956131E-01 Metallicity 0.2071256E+01 Ellipticity 0.1530894E-01 Gb(Abramov) 0.4487535E-01 Vb(Abramov) -0.4540204E-01 Hb(Abramov) -0.5266836E-03 Ex_ueg -0.1121762E-01 Ec_ueg -0.2046117E-02 Delta_ex -0.1437967E-01 Delta_ec 0.5822391E-02 Delta_et -0.5918538E-01 Pxc 0.5482392E+01 Qxc -0.2469719E+01 3,-1 116 3 -1 1.513945 -1.897782 2.382116 Rho 0.1004421E+00 |GRAD(Rho)| 0.4579648E-15 GRAD(Rho)x -0.1681055E-15 GRAD(Rho)y 0.3150149E-15 GRAD(Rho)z 0.2867715E-15 Laplacian 0.4345083E+00 (-1/4)Del**2(Rho)) -0.1086271E+00 Diamond 0.5668738E+00 Metallicity 0.3441981E+01 Ellipticity 0.4247898E-02 Gb(Abramov) 0.1347334E+00 Vb(Abramov) -0.1608398E+00 Hb(Abramov) -0.2610636E-01 Ex_ueg -0.3448311E-01 Ec_ueg -0.5351844E-02 Delta_ex -0.4278852E-01 Delta_ec 0.1282039E-01 Delta_et -0.1602761E+00 Pxc 0.6443220E+01 Qxc -0.3337538E+01 3,-1 117 3 -1 1.550195 2.036281 -2.736720 Rho 0.1825233E+00 |GRAD(Rho)| 0.2334315E-15 GRAD(Rho)x 0.2486211E-16 GRAD(Rho)y -0.8023096E-17 GRAD(Rho)z -0.2319651E-15 Laplacian 0.6964419E+00 (-1/4)Del**2(Rho)) -0.1741105E+00 Diamond 0.1785376E+01 Metallicity 0.5811106E+01 Ellipticity 0.2836440E-01 Gb(Abramov) 0.2847027E+00 Vb(Abramov) -0.3952949E+00 Hb(Abramov) -0.1105922E+00 Ex_ueg -0.7646736E-01 Ec_ueg -0.1055706E-01 Delta_ex -0.7852829E-01 Delta_ec 0.1678950E-01 Delta_et -0.2288384E+00 Pxc 0.7243244E+01 Qxc -0.4677226E+01 3,-1 118 3 -1 1.528656 2.016435 2.726427 Rho 0.1658009E+00 |GRAD(Rho)| 0.7503453E-13 GRAD(Rho)x 0.2230800E-13 GRAD(Rho)y 0.4208896E-13 GRAD(Rho)z -0.5797459E-13 Laplacian 0.6383231E+00 (-1/4)Del**2(Rho)) -0.1595808E+00 Diamond 0.1456427E+01 Metallicity 0.5401955E+01 Ellipticity 0.3854605E-01 Gb(Abramov) 0.2500619E+00 Vb(Abramov) -0.3405430E+00 Hb(Abramov) -0.9048110E-01 Ex_ueg -0.6727201E-01 Ec_ueg -0.9462559E-02 Delta_ex -0.7024835E-01 Delta_ec 0.1575329E-01 Delta_et -0.2123583E+00 Pxc 0.7109283E+01 Qxc -0.4459282E+01 3,-1 119 3 -1 1.634938 2.779969 -0.871016 Rho 0.1198373E+00 |GRAD(Rho)| 0.4764289E-16 GRAD(Rho)x -0.2051260E-16 GRAD(Rho)y -0.4253461E-16 GRAD(Rho)z 0.6315478E-17 Laplacian 0.4967882E+00 (-1/4)Del**2(Rho)) -0.1241971E+00 Diamond 0.7687316E+00 Metallicity 0.4040438E+01 Ellipticity 0.1349770E-01 Gb(Abramov) 0.1664331E+00 Vb(Abramov) -0.2086692E+00 Hb(Abramov) -0.4223606E-01 Ex_ueg -0.4363560E-01 Ec_ueg -0.6541663E-02 Delta_ex -0.5052807E-01 Delta_ec 0.1330524E-01 Delta_et -0.1709745E+00 Pxc 0.6670414E+01 Qxc -0.3797606E+01 3,-1 120 3 +1 2.498283 1.801903 0.036854 Rho 0.1226624E-01 |GRAD(Rho)| 0.1869009E-16 GRAD(Rho)x 0.1258937E-16 GRAD(Rho)y -0.1370690E-16 GRAD(Rho)z -0.1717001E-17 Laplacian 0.6012483E-01 (-1/4)Del**2(Rho)) -0.1503121E-01 Diamond 0.2425045E-02 Metallicity 0.7477306E+00 Ellipticity -0.1266221E+01 Gb(Abramov) 0.1189402E-01 Vb(Abramov) -0.8756833E-02 Hb(Abramov) 0.3137187E-02 Ex_ueg -0.2089298E-02 Ec_ueg -0.4718735E-03 Delta_ex -0.2956355E-02 Delta_ec 0.7514657E-03 Delta_et -0.5687020E-02 Pxc 0.4427665E+01 Qxc -0.3934118E+01 3,+1 121 3 -1 2.438714 -0.646907 -0.002863 Rho 0.3089664E-01 |GRAD(Rho)| 0.4892698E-16 GRAD(Rho)x -0.4731928E-16 GRAD(Rho)y -0.1243646E-16 GRAD(Rho)z -0.2639773E-18 Laplacian 0.1235112E+00 (-1/4)Del**2(Rho)) -0.3087780E-01 Diamond 0.3430892E-01 Metallicity 0.1697301E+01 Ellipticity 0.4575733E-01 Gb(Abramov) 0.2932002E-01 Vb(Abramov) -0.2776224E-01 Hb(Abramov) 0.1557780E-02 Ex_ueg -0.7160336E-02 Ec_ueg -0.1389949E-02 Delta_ex -0.9170369E-02 Delta_ec 0.3950104E-02 Delta_et -0.3656896E-01 Pxc 0.5151509E+01 Qxc -0.2321552E+01 3,-1 122 3 +1 2.355168 -1.400332 0.776066 Rho 0.2120160E-01 |GRAD(Rho)| 0.6514362E-17 GRAD(Rho)x 0.5646668E-17 GRAD(Rho)y -0.1411202E-17 GRAD(Rho)z 0.2925845E-17 Laplacian 0.7461489E-01 (-1/4)Del**2(Rho)) -0.1865372E-01 Diamond 0.7844262E-02 Metallicity 0.1499922E+01 Ellipticity -0.4884371E+01 Gb(Abramov) 0.1709900E-01 Vb(Abramov) -0.1554428E-01 Hb(Abramov) 0.1554719E-02 Ex_ueg -0.4333877E-02 Ec_ueg -0.8994410E-03 Delta_ex -0.4450670E-02 Delta_ec 0.1281847E-02 Delta_et -0.1085736E-01 Pxc 0.4818412E+01 Qxc -0.3472076E+01 3,+1 123 3 -1 2.352607 3.223885 2.227715 Rho 0.2158342E+00 |GRAD(Rho)| 0.2898042E-13 GRAD(Rho)x 0.1023416E-13 GRAD(Rho)y -0.2497644E-13 GRAD(Rho)z -0.1055007E-13 Laplacian 0.7850282E+00 (-1/4)Del**2(Rho)) -0.1962571E+00 Diamond 0.2460143E+01 Metallicity 0.6817026E+01 Ellipticity 0.1491093E-02 Gb(Abramov) 0.3538196E+00 Vb(Abramov) -0.5113822E+00 Hb(Abramov) -0.1575626E+00 Ex_ueg -0.9561926E-01 Ec_ueg -0.1278462E-01 Delta_ex -0.9237139E-01 Delta_ec 0.1806379E-01 Delta_et -0.2496445E+00 Pxc 0.7479242E+01 Qxc -0.5113621E+01 3,-1 124 3 -1 2.303098 3.249898 -2.193426 Rho 0.2140248E+00 |GRAD(Rho)| 0.2056325E-15 GRAD(Rho)x -0.4564491E-16 GRAD(Rho)y 0.8798301E-16 GRAD(Rho)z -0.1801673E-15 Laplacian 0.7813284E+00 (-1/4)Del**2(Rho)) -0.1953321E+00 Diamond 0.2422529E+01 Metallicity 0.6753878E+01 Ellipticity 0.9928318E-03 Gb(Abramov) 0.3500963E+00 Vb(Abramov) -0.5048604E+00 Hb(Abramov) -0.1547642E+00 Ex_ueg -0.9455198E-01 Ec_ueg -0.1266204E-01 Delta_ex -0.9172862E-01 Delta_ec 0.1800619E-01 Delta_et -0.2486534E+00 Pxc 0.7467360E+01 Qxc -0.5094283E+01 3,-1 125 3 -1 1.657916 2.776745 0.905460 Rho 0.1463103E+00 |GRAD(Rho)| 0.3985430E-12 GRAD(Rho)x 0.2338870E-12 GRAD(Rho)y -0.2698112E-12 GRAD(Rho)z 0.1770179E-12 Laplacian 0.6004405E+00 (-1/4)Del**2(Rho)) -0.1501101E+00 Diamond 0.1175801E+01 Metallicity 0.4662310E+01 Ellipticity 0.1339851E-01 Gb(Abramov) 0.2167167E+00 Vb(Abramov) -0.2833233E+00 Hb(Abramov) -0.6660661E-01 Ex_ueg -0.5694008E-01 Ec_ueg -0.8207737E-02 Delta_ex -0.6403589E-01 Delta_ec 0.1523443E-01 Delta_et -0.2018784E+00 Pxc 0.6937367E+01 Qxc -0.4203366E+01 3,-1 126 3 -1 2.348137 1.844987 -1.566051 Rho 0.1612940E+00 |GRAD(Rho)| 0.6099602E-13 GRAD(Rho)x 0.2789517E-13 GRAD(Rho)y 0.2024314E-14 GRAD(Rho)z 0.5420587E-13 Laplacian 0.6630834E+00 (-1/4)Del**2(Rho)) -0.1657708E+00 Diamond 0.1461858E+01 Metallicity 0.4966787E+01 Ellipticity 0.1561202E-01 Gb(Abramov) 0.2477386E+00 Vb(Abramov) -0.3297064E+00 Hb(Abramov) -0.8196779E-01 Ex_ueg -0.6484494E-01 Ec_ueg -0.9170371E-02 Delta_ex -0.7245838E-01 Delta_ec 0.1645069E-01 Delta_et -0.2209340E+00 Pxc 0.7071136E+01 Qxc -0.4404579E+01 3,-1 127 3 -1 2.410484 1.840260 1.596912 Rho 0.1678986E+00 |GRAD(Rho)| 0.4095156E-15 GRAD(Rho)x -0.1424642E-15 GRAD(Rho)y 0.3819373E-15 GRAD(Rho)z 0.3912615E-16 Laplacian 0.6943292E+00 (-1/4)Del**2(Rho)) -0.1735823E+00 Diamond 0.1600269E+01 Metallicity 0.5071379E+01 Ellipticity 0.1965254E-01 Gb(Abramov) 0.2624385E+00 Vb(Abramov) -0.3512947E+00 Hb(Abramov) -0.8885618E-01 Ex_ueg -0.6840918E-01 Ec_ueg -0.9598960E-02 Delta_ex -0.7658289E-01 Delta_ec 0.1695709E-01 Delta_et -0.2285944E+00 Pxc 0.7126729E+01 Qxc -0.4516275E+01 3,-1 128 3 -1 2.754723 -2.047868 -1.568772 Rho 0.9727592E-01 |GRAD(Rho)| 0.7910161E-16 GRAD(Rho)x -0.1588356E-16 GRAD(Rho)y -0.3978006E-16 GRAD(Rho)z -0.6650056E-16 Laplacian 0.3869954E+00 (-1/4)Del**2(Rho)) -0.9674884E-01 Diamond 0.4582262E+00 Metallicity 0.3663669E+01 Ellipticity 0.8647596E-02 Gb(Abramov) 0.1235752E+00 Vb(Abramov) -0.1504015E+00 Hb(Abramov) -0.2682635E-01 Ex_ueg -0.3304143E-01 Ec_ueg -0.5160334E-02 Delta_ex -0.3734265E-01 Delta_ec 0.1062531E-01 Delta_et -0.1309900E+00 Pxc 0.6402963E+01 Qxc -0.3514500E+01 3,-1 129 3 +1 3.035191 -2.057037 0.010792 Rho 0.1139165E-01 |GRAD(Rho)| 0.2650152E-16 GRAD(Rho)x -0.3691307E-18 GRAD(Rho)y -0.8106331E-18 GRAD(Rho)z 0.2648655E-16 Laplacian 0.4654179E-01 (-1/4)Del**2(Rho)) -0.1163545E-01 Diamond 0.1340304E-02 Metallicity 0.8539145E+00 Ellipticity -0.1197507E+01 Gb(Abramov) 0.9412911E-02 Vb(Abramov) -0.7190375E-02 Hb(Abramov) 0.2222536E-02 Ex_ueg -0.1893072E-02 Ec_ueg -0.4315587E-03 Delta_ex -0.2133882E-02 Delta_ec 0.3849804E-03 Delta_et -0.3023046E-02 Pxc 0.4386592E+01 Qxc -0.5542832E+01 3,+1 130 3 +3 2.768343 -1.907316 0.016816 Rho 0.1110537E-01 |GRAD(Rho)| 0.1971448E-16 GRAD(Rho)x -0.7748102E-17 GRAD(Rho)y 0.1681651E-16 GRAD(Rho)z -0.6769961E-17 Laplacian 0.4495779E-01 (-1/4)Del**2(Rho)) -0.1123945E-01 Diamond 0.8092462E-03 Metallicity 0.8472855E+00 Ellipticity -0.6035119E+00 Gb(Abramov) 0.9080134E-02 Vb(Abramov) -0.6920822E-02 Hb(Abramov) 0.2159312E-02 Ex_ueg -0.1829907E-02 Ec_ueg -0.4184287E-03 Delta_ex -0.1905526E-02 Delta_ec 0.1197409E-03 Delta_et -0.1251429E-02 Pxc 0.4373282E+01 Qxc -0.1591374E+02 3,+3 131 3 -1 2.779605 -2.036905 1.567828 Rho 0.7871001E-01 |GRAD(Rho)| 0.2521276E-13 GRAD(Rho)x 0.1516270E-14 GRAD(Rho)y 0.2004811E-13 GRAD(Rho)z -0.1521372E-13 Laplacian 0.3298924E+00 (-1/4)Del**2(Rho)) -0.8247311E-01 Diamond 0.3122586E+00 Metallicity 0.3019656E+01 Ellipticity 0.5892656E-02 Gb(Abramov) 0.9648880E-01 Vb(Abramov) -0.1105045E+00 Hb(Abramov) -0.1401570E-01 Ex_ueg -0.2491294E-01 Ec_ueg -0.4054593E-02 Delta_ex -0.3055287E-01 Delta_ec 0.9893636E-02 Delta_et -0.1169766E+00 Pxc 0.6144375E+01 Qxc -0.3088134E+01 3,-1 132 3 -1 3.269726 0.570903 -0.679886 Rho 0.1034296E+00 |GRAD(Rho)| 0.1991609E-13 GRAD(Rho)x -0.1750541E-13 GRAD(Rho)y 0.9258422E-14 GRAD(Rho)z -0.2119683E-14 Laplacian 0.4541424E+00 (-1/4)Del**2(Rho)) -0.1135356E+00 Diamond 0.6119230E+00 Metallicity 0.3458034E+01 Ellipticity 0.8973525E-02 Gb(Abramov) 0.1411254E+00 Vb(Abramov) -0.1687152E+00 Hb(Abramov) -0.2758979E-01 Ex_ueg -0.3585735E-01 Ec_ueg -0.5533270E-02 Delta_ex -0.4499384E-01 Delta_ec 0.1325997E-01 Delta_et -0.1667039E+00 Pxc 0.6480319E+01 Qxc -0.3393207E+01 3,-1 133 3 -1 3.307334 0.569563 0.704872 Rho 0.9674440E-01 |GRAD(Rho)| 0.1310934E-13 GRAD(Rho)x 0.1087469E-13 GRAD(Rho)y -0.5415298E-14 GRAD(Rho)z -0.4926493E-14 Laplacian 0.4215230E+00 (-1/4)Del**2(Rho)) -0.1053807E+00 Diamond 0.5264374E+00 Metallicity 0.3332997E+01 Ellipticity 0.1368516E-01 Gb(Abramov) 0.1287928E+00 Vb(Abramov) -0.1522048E+00 Hb(Abramov) -0.2341204E-01 Ex_ueg -0.3280093E-01 Ec_ueg -0.5128265E-02 Delta_ex -0.4116976E-01 Delta_ec 0.1256450E-01 Delta_et -0.1558807E+00 Pxc 0.6396107E+01 Qxc -0.3276672E+01 3,-1 134 3 -1 4.625563 0.062071 -0.035486 Rho 0.1881411E+00 |GRAD(Rho)| 0.9839484E-13 GRAD(Rho)x -0.9667928E-13 GRAD(Rho)y -0.1417312E-13 GRAD(Rho)z 0.1156648E-13 Laplacian 0.7112407E+00 (-1/4)Del**2(Rho)) -0.1778102E+00 Diamond 0.1895945E+01 Metallicity 0.5985069E+01 Ellipticity 0.2803478E-02 Gb(Abramov) 0.2959078E+00 Vb(Abramov) -0.4140055E+00 Hb(Abramov) -0.1180976E+00 Ex_ueg -0.7962140E-01 Ec_ueg -0.1092836E-01 Delta_ex -0.8085048E-01 Delta_ec 0.1707454E-01 Delta_et -0.2336318E+00 Pxc 0.7285760E+01 Qxc -0.4735149E+01 3,-1 135 3 -1 -2.329181 3.264850 -2.251374 Rho 0.2126777E+00 |GRAD(Rho)| 0.6245828E-12 GRAD(Rho)x 0.3040990E-12 GRAD(Rho)y -0.4882737E-12 GRAD(Rho)z 0.2433438E-12 Laplacian 0.7870023E+00 (-1/4)Del**2(Rho)) -0.1967506E+00 Diamond 0.2418897E+01 Metallicity 0.6634990E+01 Ellipticity 0.9242850E-02 Gb(Abramov) 0.3487401E+00 Vb(Abramov) -0.5007296E+00 Hb(Abramov) -0.1519895E+00 Ex_ueg -0.9375927E-01 Ec_ueg -0.1257088E-01 Delta_ex -0.9222750E-01 Delta_ec 0.1813817E-01 Delta_et -0.2502537E+00 Pxc 0.7458447E+01 Qxc -0.5084720E+01 3,-1 136 3 -1 -2.273630 3.336004 2.280791 Rho 0.1939417E+00 |GRAD(Rho)| 0.5819798E-14 GRAD(Rho)x 0.5179071E-14 GRAD(Rho)y -0.2298400E-14 GRAD(Rho)z -0.1328392E-14 Laplacian 0.7383189E+00 (-1/4)Del**2(Rho)) -0.1845797E+00 Diamond 0.2035036E+01 Metallicity 0.6064866E+01 Ellipticity 0.6323316E-02 Gb(Abramov) 0.3096284E+00 Vb(Abramov) -0.4346770E+00 Hb(Abramov) -0.1250486E+00 Ex_ueg -0.8291123E-01 Ec_ueg -0.1131362E-01 Delta_ex -0.8453307E-01 Delta_ec 0.1750234E-01 Delta_et -0.2399108E+00 Pxc 0.7328443E+01 Qxc -0.4829817E+01 3,-1 137 3 -1 -0.893194 -0.649470 -3.575772 Rho 0.1937261E+00 |GRAD(Rho)| 0.4421252E-14 GRAD(Rho)x 0.2307020E-14 GRAD(Rho)y -0.3559978E-14 GRAD(Rho)z -0.1245667E-14 Laplacian 0.7577325E+00 (-1/4)Del**2(Rho)) -0.1894331E+00 Diamond 0.2078294E+01 Metallicity 0.5898533E+01 Ellipticity 0.5477759E-02 Gb(Abramov) 0.3125183E+00 Vb(Abramov) -0.4356035E+00 Hb(Abramov) -0.1230852E+00 Ex_ueg -0.8278833E-01 Ec_ueg -0.1129926E-01 Delta_ex -0.8667844E-01 Delta_ec 0.1787360E-01 Delta_et -0.2446638E+00 Pxc 0.7326878E+01 Qxc -0.4849523E+01 3,-1 138 3 -1 2.352963 -3.257984 -2.366904 Rho 0.2093810E+00 |GRAD(Rho)| 0.1956346E-15 GRAD(Rho)x 0.6071532E-17 GRAD(Rho)y -0.1257675E-15 GRAD(Rho)z -0.1497283E-15 Laplacian 0.7741262E+00 (-1/4)Del**2(Rho)) -0.1935316E+00 Diamond 0.2338746E+01 Metallicity 0.6571990E+01 Ellipticity 0.1626297E-01 Gb(Abramov) 0.3410023E+00 Vb(Abramov) -0.4884730E+00 Hb(Abramov) -0.1474707E+00 Ex_ueg -0.9182653E-01 Ec_ueg -0.1234825E-01 Delta_ex -0.9037878E-01 Delta_ec 0.1796155E-01 Delta_et -0.2477033E+00 Pxc 0.7436401E+01 Qxc -0.5031791E+01 3,-1 139 3 -1 2.157345 -3.104193 -0.835456 Rho 0.1405756E+00 |GRAD(Rho)| 0.3010795E-15 GRAD(Rho)x -0.1534688E-15 GRAD(Rho)y 0.8151167E-16 GRAD(Rho)z -0.2458699E-15 Laplacian 0.5381189E+00 (-1/4)Del**2(Rho)) -0.1345297E+00 Diamond 0.1010514E+01 Metallicity 0.4866890E+01 Ellipticity 0.2928032E-01 Gb(Abramov) 0.1988100E+00 Vb(Abramov) -0.2630903E+00 Hb(Abramov) -0.6428031E-01 Ex_ueg -0.5398399E-01 Ec_ueg -0.7842973E-02 Delta_ex -0.5689773E-01 Delta_ec 0.1390773E-01 Delta_et -0.1834830E+00 Pxc 0.6883103E+01 Qxc -0.4091086E+01 3,-1 140 3 -1 3.602680 -0.873191 -0.762811 Rho 0.1461408E+00 |GRAD(Rho)| 0.9104564E-16 GRAD(Rho)x 0.7985827E-16 GRAD(Rho)y -0.3314948E-16 GRAD(Rho)z 0.2851452E-16 Laplacian 0.5826196E+00 (-1/4)Del**2(Rho)) -0.1456549E+00 Diamond 0.1166837E+01 Metallicity 0.4795644E+01 Ellipticity 0.3405980E-01 Gb(Abramov) 0.2135215E+00 Vb(Abramov) -0.2813880E+00 Hb(Abramov) -0.6786655E-01 Ex_ueg -0.5685214E-01 Ec_ueg -0.8196926E-02 Delta_ex -0.6240151E-01 Delta_ec 0.1529329E-01 Delta_et -0.2037573E+00 Pxc 0.6935788E+01 Qxc -0.4080319E+01 3,-1 141 3 -1 3.631677 -0.854148 0.751238 Rho 0.1573267E+00 |GRAD(Rho)| 0.9280205E-14 GRAD(Rho)x 0.2398106E-14 GRAD(Rho)y -0.8782227E-14 GRAD(Rho)z -0.1801050E-14 Laplacian 0.6203579E+00 (-1/4)Del**2(Rho)) -0.1550895E+00 Diamond 0.1349991E+01 Metallicity 0.5093017E+01 Ellipticity 0.2240306E-01 Gb(Abramov) 0.2350385E+00 Vb(Abramov) -0.3149876E+00 Hb(Abramov) -0.7994906E-01 Ex_ueg -0.6272709E-01 Ec_ueg -0.8914169E-02 Delta_ex -0.6758373E-01 Delta_ec 0.1586580E-01 Delta_et -0.2133411E+00 Pxc 0.7036785E+01 Qxc -0.4259712E+01 3,-1 142 3 -1 -3.148944 1.208023 0.605711 Rho 0.3191104E+00 |GRAD(Rho)| 0.4745620E-15 GRAD(Rho)x 0.3530236E-15 GRAD(Rho)y -0.4415975E-16 GRAD(Rho)z 0.3140595E-15 Laplacian -0.1571999E+01 (-1/4)Del**2(Rho)) 0.3929997E+00 Diamond 0.5503837E+01 Metallicity -0.6532246E+01 Ellipticity 0.3593008E-02 Gb(Abramov) 0.1658620E+00 Vb(Abramov) -0.7247237E+00 Hb(Abramov) -0.5588617E+00 Ex_ueg -0.1610546E+00 Ec_ueg -0.2007960E-01 Delta_ex 0.1562701E+00 Delta_ec 0.5502954E-01 Delta_et -0.1304124E+01 Pxc 0.8020805E+01 Qxc 0.2839750E+01 3,-1 143 3 -1 2.390548 -3.258511 2.381785 Rho 0.1824825E+00 |GRAD(Rho)| 0.7025537E-15 GRAD(Rho)x 0.3728571E-15 GRAD(Rho)y -0.2642743E-15 GRAD(Rho)z 0.5335901E-15 Laplacian 0.6940742E+00 (-1/4)Del**2(Rho)) -0.1735185E+00 Diamond 0.1788415E+01 Metallicity 0.5828757E+01 Ellipticity 0.2582033E-01 Gb(Abramov) 0.2842453E+00 Vb(Abramov) -0.3949720E+00 Hb(Abramov) -0.1107267E+00 Ex_ueg -0.7644457E-01 Ec_ueg -0.1055437E-01 Delta_ex -0.7833044E-01 Delta_ec 0.1686470E-01 Delta_et -0.2302577E+00 Pxc 0.7242931E+01 Qxc -0.4644639E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 115 116 108 131 107 143 138 56 65 73 64 72 135 105 127 125 118 112 123 114 113 106 128 139 124 104 126 119 117 55 136 52 58 74 69 75 96 80 101 84 71 90 121 132 133 140 141 134 85 86 137 91 97 82 100 47 53 79 93 95 142 46 77 1 1 1 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 14 14 14 15 16 19 23 25 13 24 26 33 39 41 5 15 23 25 34 40 43 16 22 27 35 38 44 13 18 28 29 39 8 15 20 27 31 40 9 16 19 25 32 38 16 17 24 32 35 37 13 20 22 29 33 42 15 18 21 30 31 34 36 19 23 36 36 36 45 45 27 2.422086 2.062909 1.833681 2.180592 2.036107 1.848530 1.795761 2.434198 1.806606 1.938889 1.922899 2.079192 1.789544 2.568108 1.872666 1.926945 1.888092 1.972478 1.784013 2.409317 1.934627 1.787107 2.101695 1.952480 1.787193 2.549361 1.888781 2.004729 1.850720 1.919503 1.824615 2.452677 2.034960 2.000249 1.984632 1.995601 2.359532 1.777796 1.888441 1.999626 2.163616 1.793679 2.566724 2.054397 2.080740 1.932739 1.905830 1.836284 2.405390 2.003390 1.824049 1.845749 2.269321 2.070818 1.759267 3.275090 3.294096 1.650148 1.768166 1.772524 0.996190 1.839946 3.220150 2.424263 2.063072 1.833693 2.180832 2.036301 1.848540 1.795784 2.435818 1.806715 1.939182 1.923349 2.079571 1.789563 2.569497 1.872981 1.927434 1.888533 1.972885 1.784020 2.410935 1.934907 1.787176 2.102076 1.952919 1.787206 2.550808 1.889136 2.005149 1.850964 1.919992 1.824617 2.454736 2.035376 2.000599 1.984935 1.995846 2.361113 1.777841 1.888737 2.000110 2.164008 1.793697 2.568620 2.054625 2.080940 1.932980 1.906017 1.836293 2.407521 2.003690 1.824075 1.845759 2.269596 2.071037 1.759286 3.330604 3.324190 1.650149 1.768180 1.772537 0.996235 1.845135 3.221326 28 26 24 25 27 22 23 31 26 27 26 29 23 29 24 27 26 27 25 29 25 24 27 25 25 29 24 28 25 26 24 31 28 29 27 29 29 25 25 26 28 27 29 24 25 24 25 23 31 28 22 24 27 28 24 35 35 23 24 24 18 30 35 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 Ta O W W W W Ta O O W Ta Ta O O O O O O O O O O O O O O O O O O O O O O O As O O O O O O O O H 1.9587 -0.9588 2.2814 2.3360 2.2545 2.3255 2.1107 -0.9457 -1.0099 2.2916 2.0507 1.9862 -1.0809 -0.9539 -1.0779 -1.0777 -0.8903 -1.0159 -0.9218 -0.9897 -1.0069 -0.9808 -0.9295 -0.9984 -1.0092 -1.0097 -0.9825 -0.8995 -1.0590 -1.0455 -0.9858 -1.0524 -1.0534 -1.0392 -1.0125 2.1673 -0.9503 -1.0423 -1.0501 -1.0273 -1.0486 -1.0358 -0.9438 -0.9385 0.2611 2.1702 1.9376 2.1536 2.1288 2.1689 2.1330 2.1373 1.9404 1.9289 2.1598 2.1491 2.1652 1.9335 1.9441 1.9326 1.9313 1.9428 1.9223 1.8629 1.9252 1.9268 1.9270 1.9431 1.9258 1.9221 1.9253 1.9254 1.9408 1.9244 1.9247 1.9359 1.9262 1.9242 1.9278 1.9323 0.9102 1.9394 1.9258 1.9251 1.9293 1.9233 1.9268 1.9402 1.9419 0.5915 6.1106 4.9944 6.1276 6.1107 6.1291 6.1088 6.0968 4.9773 5.0584 6.1177 6.0971 6.1021 5.1168 4.9798 5.1146 5.1159 4.9183 5.0688 5.0329 5.0379 5.0575 5.0263 4.9577 5.0467 5.0610 5.0625 5.0297 4.9305 5.1108 5.1000 5.0227 5.1007 5.1062 5.0848 5.0535 1.3897 4.9838 5.0900 5.0987 5.0713 5.1048 5.0874 4.9760 4.9683 0.1474 2.7269 0.0268 3.4078 3.3945 3.4180 3.4027 2.6203 0.0280 0.0226 3.4017 2.6684 2.7133 0.0305 0.0301 0.0306 0.0305 0.0292 0.0248 0.0260 0.0267 0.0227 0.0275 0.0288 0.0259 0.0260 0.0220 0.0274 0.0282 0.0238 0.0208 0.0273 0.0255 0.0230 0.0265 0.0267 10.5328 0.0271 0.0265 0.0263 0.0267 0.0205 0.0217 0.0276 0.0284 0.0000 14.0337 0.0000 14.0296 14.0300 14.0294 14.0301 14.0349 0.0000 0.0000 14.0292 14.0347 14.0331 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Ta O W W W W Ta O O W Ta Ta O O O O O O O O O O O O O O O O O O O O O O O As O O O O O O O O H 2.322019 -1.044490 2.470199 2.478177 2.468182 2.477946 2.359747 -1.022608 -1.128786 2.469149 2.334929 2.319643 -1.090548 -1.053677 -1.088611 -1.090733 -0.970691 -1.060338 -0.766182 -1.041597 -1.113520 -1.033177 -0.939626 -1.043355 -1.045008 -1.123747 -1.028657 -0.990242 -1.111265 -1.176221 -1.047449 -1.076369 -1.127213 -1.070659 -1.052220 2.273565 -1.029498 -1.078779 -1.089311 -1.058258 -1.189610 -1.162466 -1.024002 -1.013152 0.008514 1.862469 -1.000178 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94.3001 -387.9120 -177.9219 -409.0548 Jun19-2024 21:39:01 Nodes: 1 Procs: 1 Jun19-2024 21:39:06 Nodes: 1 Procs: 1 0 Jun19-2024 21:39:20 Nodes: 1 Procs: 1 Jun19-2024 21:39:24 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun19-2024 21:39:40 Nodes: 1 Procs: 1 Jun19-2024 21:39:45 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun19-2024 21:40:05 Nodes: 1 Procs: 1 Jun19-2024 21:40:09 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun19-2024 21:40:27 Nodes: 1 Procs: 1 Jun19-2024 21:40:30 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun19-2024 21:40:46 Nodes: 1 Procs: 5 *** (NO TITLE) *** -12 -14.80521734 -14.99801017 -15.01896441 -15.02409778 -15.02640677 -15.02900897 -15.02990335 -15.02994675 -15.03228885 -15.03218733 -15.03227198 -15.03237906 -15.03252030 -15.03234536 -15.03235931 -15.03249342 -15.03248137 -15.03233299 -15.03248777 GEOMETRY CONVERGED