ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun13-2024 06:23:46 Arsenic (TZP, 3p frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.49 0.06 3.47 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 Jun13-2024 06:23:46 Nodes: 1 Procs: 1 Jun13-2024 06:23:49 Nodes: 1 Procs: 1 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun13-2024 06:23:52 Arsenic (TZP, 3p frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.98 0.06 2.05 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 Jun13-2024 06:23:46 Nodes: 1 Procs: 1 Jun13-2024 06:23:49 Nodes: 1 Procs: 1 0 Jun13-2024 06:23:52 Nodes: 1 Procs: 1 Jun13-2024 06:23:54 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun13-2024 06:23:57 Arsenic (TZP, 3p frozen) c5-32 c5-32 c5-32 c5-32 c5-32 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 2.66 0.10 3.38 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 Jun13-2024 06:23:46 Nodes: 1 Procs: 1 Jun13-2024 06:23:49 Nodes: 1 Procs: 1 0 Jun13-2024 06:23:52 Nodes: 1 Procs: 1 Jun13-2024 06:23:54 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun13-2024 06:23:57 Nodes: 1 Procs: 1 Jun13-2024 06:24:00 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun13-2024 06:24:05 Arsenic (TZP, 3p frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 1437.0293999999988 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148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 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 -5.733 -5.715 -5.615 -5.609 -5.524 -5.515 -5.483 -5.433 -5.334 -5.322 -1.696 -1.678 -1.422 -1.294 -1.259 -1.221 -1.204 -0.891 -0.849 -0.791 A A A A A A A A A A A A A A A A A A A A 0.00000000036080 0.00031347532552 0.00019478009320 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 74 74 74 74 74 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 33 33 0.078870 1.249255 -2.622546 2.313405 -0.985332 -1.333286 1.484149 -1.216540 2.299530 -1.681423 0.027549 2.577646 -2.460732 1.707845 -0.332027 1.319240 -0.249312 -2.862599 2.341604 -1.388632 0.566321 0.058291 -0.391647 3.374367 -2.874349 0.416097 1.059395 -1.109409 2.394561 -1.548532 1.071389 -2.920679 2.532911 2.846652 -1.074550 3.410003 3.731975 0.070451 -1.373169 2.991159 -2.441388 -2.061631 1.072948 2.570854 -3.223432 -0.954654 0.873145 -4.005644 -2.962921 3.236659 0.389277 -3.822739 1.380950 -1.403511 -2.096009 1.337710 3.688681 -2.633309 -1.320529 3.188133 -0.736491 1.705633 1.204233 1.862293 0.935447 1.893078 1.115275 0.905758 -0.749135 1.464033 3.407811 0.598856 -1.409845 -0.080496 -1.353409 -2.244255 -2.664182 -0.494125 -0.504023 -1.061849 1.117704 0.438590 -2.175031 -1.209164 0.949193 1.823455 0.750235 -0.993107 -1.553812 -0.506958 1 3 -3 0.078870 1.249255 -2.622546 Rho 0.4361415E+07 3,-3 2 3 -3 2.313405 -0.985332 -1.333286 Rho 0.4361415E+07 3,-3 3 3 -3 1.484149 -1.216540 2.299530 Rho 0.4361415E+07 3,-3 4 3 -3 -1.681423 0.027549 2.577646 Rho 0.4361415E+07 3,-3 5 3 -3 -2.460732 1.707845 -0.332027 Rho 0.4361416E+07 3,-3 6 3 -3 1.319240 -0.249312 -2.862599 Rho 0.3189007E+03 3,-3 7 3 -3 2.341604 -1.388632 0.566321 Rho 0.3187961E+03 3,-3 8 3 -3 0.058291 -0.391647 3.374367 Rho 0.3189004E+03 3,-3 9 3 -3 -2.874349 0.416097 1.059395 Rho 0.3188924E+03 3,-3 10 3 -3 -1.109409 2.394561 -1.548532 Rho 0.3188919E+03 3,-3 11 3 -3 1.071389 -2.920679 2.532911 Rho 0.3192083E+03 3,-3 12 3 -3 2.846652 -1.074550 3.410003 Rho 0.3192116E+03 3,-3 13 3 -3 3.731975 0.070451 -1.373169 Rho 0.3192084E+03 3,-3 14 3 -3 2.991159 -2.441388 -2.061631 Rho 0.3192116E+03 3,-3 15 3 -3 1.072948 2.570854 -3.223432 Rho 0.3192238E+03 3,-3 16 3 -3 -0.954654 0.873145 -4.005644 Rho 0.3192079E+03 3,-3 17 3 -3 -2.962921 3.236659 0.389277 Rho 0.3192129E+03 3,-3 18 3 -3 -3.822739 1.380950 -1.403511 Rho 0.3192129E+03 3,-3 19 3 -3 -2.096009 1.337710 3.688681 Rho 0.3192078E+03 3,-3 20 3 -3 -2.633309 -1.320529 3.188133 Rho 0.3192233E+03 3,-3 21 3 -3 -0.736491 1.705633 1.204233 Rho 0.3190123E+03 3,-3 22 3 -3 1.862293 0.935447 1.893078 Rho 0.3190642E+03 3,-3 23 3 -3 1.115275 0.905758 -0.749135 Rho 0.3189105E+03 3,-3 24 3 -3 1.464033 3.407811 0.598856 Rho 0.3191739E+03 3,-3 25 3 -3 -1.409845 -0.080496 -1.353409 Rho 0.3190138E+03 3,-3 26 3 -3 -2.244255 -2.664182 -0.494125 Rho 0.3191740E+03 3,-3 27 3 -3 -0.504023 -1.061849 1.117704 Rho 0.3189113E+03 3,-3 28 3 -3 0.438590 -2.175031 -1.209164 Rho 0.3190649E+03 3,-3 29 3 -3 0.949193 1.823455 0.750235 Rho 0.4276094E+05 3,-3 30 3 -3 -0.993107 -1.553812 -0.506958 Rho 0.4276094E+05 3,-3 31 3 +1 -1.728324 0.977001 1.251643 Rho 0.3164554E-01 |GRAD(Rho)| 0.2672153E-11 GRAD(Rho)x -0.1126892E-11 GRAD(Rho)y 0.9505775E-12 GRAD(Rho)z -0.2228658E-11 Laplacian 0.1294372E+00 (-1/4)Del**2(Rho)) -0.3235929E-01 Diamond 0.2351756E-01 Metallicity 0.1685550E+01 Ellipticity -0.4943295E+01 Gb(Abramov) 0.3066339E-01 Vb(Abramov) -0.2896750E-01 Hb(Abramov) 0.1695896E-02 Ex_ueg -0.7392676E-02 Ec_ueg -0.1428794E-02 Delta_ex -0.8584774E-02 Delta_ec 0.2209538E-02 Delta_et -0.2063642E-01 Pxc 0.5174066E+01 Qxc -0.3885326E+01 3,+1 32 3 -1 -3.195268 1.529782 -0.909867 Rho 0.2274420E+00 |GRAD(Rho)| 0.3347966E-15 GRAD(Rho)x 0.2216109E-15 GRAD(Rho)y -0.1700165E-15 GRAD(Rho)z 0.1845854E-15 Laplacian 0.8599629E+00 (-1/4)Del**2(Rho)) -0.2149907E+00 Diamond 0.2838022E+01 Metallicity 0.6790750E+01 Ellipticity 0.1839625E-01 Gb(Abramov) 0.3866519E+00 Vb(Abramov) -0.5583130E+00 Hb(Abramov) -0.1716611E+00 Ex_ueg -0.1025367E+00 Ec_ueg -0.1357533E-01 Delta_ex -0.1023831E+00 Delta_ec 0.1916642E-01 Delta_et -0.2643569E+00 Pxc 0.7553160E+01 Qxc -0.5341798E+01 3,-1 33 3 -1 -2.730022 2.533105 0.057244 Rho 0.2274924E+00 |GRAD(Rho)| 0.1002022E-12 GRAD(Rho)x 0.2823365E-13 GRAD(Rho)y -0.8669194E-13 GRAD(Rho)z -0.4156734E-13 Laplacian 0.8597544E+00 (-1/4)Del**2(Rho)) -0.2149386E+00 Diamond 0.2838340E+01 Metallicity 0.6794909E+01 Ellipticity 0.1832995E-01 Gb(Abramov) 0.3867071E+00 Vb(Abramov) -0.5584756E+00 Hb(Abramov) -0.1717685E+00 Ex_ueg -0.1025670E+00 Ec_ueg -0.1357879E-01 Delta_ex -0.1023656E+00 Delta_ec 0.1916307E-01 Delta_et -0.2643239E+00 Pxc 0.7553473E+01 Qxc -0.5341817E+01 3,-1 34 3 +1 -1.787584 -0.319388 0.293146 Rho 0.1188994E-01 |GRAD(Rho)| 0.4181162E-16 GRAD(Rho)x -0.2880981E-16 GRAD(Rho)y 0.2971736E-16 GRAD(Rho)z 0.5923248E-17 Laplacian 0.4526041E-01 (-1/4)Del**2(Rho)) -0.1131510E-01 Diamond 0.1735062E-02 Metallicity 0.9430338E+00 Ellipticity -0.1494627E+01 Gb(Abramov) 0.9321823E-02 Vb(Abramov) -0.7328543E-02 Hb(Abramov) 0.1993280E-02 Ex_ueg -0.2004277E-02 Ec_ueg -0.4544905E-03 Delta_ex -0.2203038E-02 Delta_ec 0.5583557E-03 Delta_et -0.4199799E-02 Pxc 0.4409943E+01 Qxc -0.3945581E+01 3,+1 35 3 -1 -2.296951 0.243720 1.763835 Rho 0.1337716E+00 |GRAD(Rho)| 0.2641836E-15 GRAD(Rho)x -0.1800453E-15 GRAD(Rho)y 0.6525881E-16 GRAD(Rho)z -0.1819833E-15 Laplacian 0.5164633E+00 (-1/4)Del**2(Rho)) -0.1291158E+00 Diamond 0.9253756E+00 Metallicity 0.4668532E+01 Ellipticity 0.4469571E-01 Gb(Abramov) 0.1865408E+00 Vb(Abramov) -0.2439657E+00 Hb(Abramov) -0.5742494E-01 Ex_ueg -0.5052857E-01 Ec_ueg -0.7412904E-02 Delta_ex -0.5408944E-01 Delta_ec 0.1375048E-01 Delta_et -0.1804913E+00 Pxc 0.6816299E+01 Qxc -0.3933640E+01 3,-1 36 3 -1 -2.660997 1.023391 0.413209 Rho 0.1434030E+00 |GRAD(Rho)| 0.3151461E-15 GRAD(Rho)x 0.2323920E-16 GRAD(Rho)y 0.1765623E-15 GRAD(Rho)z -0.2600052E-15 Laplacian 0.5462179E+00 (-1/4)Del**2(Rho)) -0.1365545E+00 Diamond 0.1066223E+01 Metallicity 0.4956527E+01 Ellipticity 0.4706747E-01 Gb(Abramov) 0.2038423E+00 Vb(Abramov) -0.2711301E+00 Hb(Abramov) -0.6728784E-01 Ex_ueg -0.5543652E-01 Ec_ueg -0.8022556E-02 Delta_ex -0.5820098E-01 Delta_ec 0.1434445E-01 Delta_et -0.1904439E+00 Pxc 0.6910082E+01 Qxc -0.4057388E+01 3,-1 37 3 +1 0.017149 -0.813268 2.171831 Rho 0.3541641E-01 |GRAD(Rho)| 0.2875154E-10 GRAD(Rho)x 0.2756779E-10 GRAD(Rho)y -0.8164585E-11 GRAD(Rho)z -0.8749093E-13 Laplacian 0.1468310E+00 (-1/4)Del**2(Rho)) -0.3670776E-01 Diamond 0.2781538E-01 Metallicity 0.1792543E+01 Ellipticity -0.3062046E+01 Gb(Abramov) 0.3543855E-01 Vb(Abramov) -0.3416933E-01 Hb(Abramov) 0.1269214E-02 Ex_ueg -0.8589960E-02 Ec_ueg -0.1626229E-02 Delta_ex -0.9812600E-02 Delta_ec 0.2099010E-02 Delta_et -0.2009469E-01 Pxc 0.5282133E+01 Qxc -0.4674870E+01 3,+1 38 3 -1 -2.196338 -0.700167 2.906027 Rho 0.2298637E+00 |GRAD(Rho)| 0.7094754E-13 GRAD(Rho)x 0.3940912E-13 GRAD(Rho)y 0.5427494E-13 GRAD(Rho)z -0.2312367E-13 Laplacian 0.8594184E+00 (-1/4)Del**2(Rho)) -0.2148546E+00 Diamond 0.2880576E+01 Metallicity 0.6916065E+01 Ellipticity 0.1399986E-01 Gb(Abramov) 0.3908945E+00 Vb(Abramov) -0.5669343E+00 Hb(Abramov) -0.1760399E+00 Ex_ueg -0.1039949E+00 Ec_ueg -0.1374123E-01 Delta_ex -0.1026454E+00 Delta_ec 0.1917565E-01 Delta_et -0.2649451E+00 Pxc 0.7568093E+01 Qxc -0.5352905E+01 3,-1 39 3 +1 -0.239886 1.871217 -0.419685 Rho 0.1194629E-01 |GRAD(Rho)| 0.2703485E-16 GRAD(Rho)x 0.1493912E-16 GRAD(Rho)y -0.5359981E-17 GRAD(Rho)z 0.2188553E-16 Laplacian 0.4545885E-01 (-1/4)Del**2(Rho)) -0.1136471E-01 Diamond 0.1757336E-02 Metallicity 0.9463459E+00 Ellipticity -0.1500372E+01 Gb(Abramov) 0.9368967E-02 Vb(Abramov) -0.7373221E-02 Hb(Abramov) 0.1995746E-02 Ex_ueg -0.2016953E-02 Ec_ueg -0.4570902E-03 Delta_ex -0.2216443E-02 Delta_ec 0.5625273E-03 Delta_et -0.4234596E-02 Pxc 0.4412594E+01 Qxc -0.3940151E+01 3,+1 40 3 +1 0.789279 -1.424051 0.243038 Rho 0.9867253E-02 |GRAD(Rho)| 0.5166521E-14 GRAD(Rho)x 0.1200481E-14 GRAD(Rho)y -0.2515995E-14 GRAD(Rho)z -0.4349891E-14 Laplacian 0.4166803E-01 (-1/4)Del**2(Rho)) -0.1041701E-01 Diamond 0.1188526E-02 Metallicity 0.7507073E+00 Ellipticity -0.1292425E+01 Gb(Abramov) 0.8248025E-02 Vb(Abramov) -0.6079044E-02 Hb(Abramov) 0.2168982E-02 Ex_ueg -0.1563076E-02 Ec_ueg -0.3620314E-03 Delta_ex -0.1912658E-02 Delta_ec 0.4814785E-03 Delta_et -0.3489959E-02 Pxc 0.4317515E+01 Qxc -0.3972467E+01 3,+1 41 3 -1 -1.601441 -2.091967 -0.499525 Rho 0.1967847E+00 |GRAD(Rho)| 0.1012481E-15 GRAD(Rho)x 0.2775558E-16 GRAD(Rho)y 0.9714451E-16 GRAD(Rho)z 0.6613633E-17 Laplacian 0.5337110E+00 (-1/4)Del**2(Rho)) -0.1334278E+00 Diamond 0.1466362E+01 Metallicity 0.8595921E+01 Ellipticity 0.4541085E-02 Gb(Abramov) 0.2801076E+00 Vb(Abramov) -0.4267874E+00 Hb(Abramov) -0.1466798E+00 Ex_ueg -0.8453568E-01 Ec_ueg -0.1150313E-01 Delta_ex -0.6112066E-01 Delta_ec 0.1222249E-01 Delta_et -0.1664712E+00 Pxc 0.7348926E+01 Qxc -0.5000670E+01 3,-1 42 3 -1 -1.735546 2.053551 -0.979302 Rho 0.1432275E+00 |GRAD(Rho)| 0.2285741E-11 GRAD(Rho)x -0.1461410E-11 GRAD(Rho)y 0.1057067E-11 GRAD(Rho)z 0.1404102E-11 Laplacian 0.5456366E+00 (-1/4)Del**2(Rho)) -0.1364092E+00 Diamond 0.1063573E+01 Metallicity 0.4951691E+01 Ellipticity 0.4667477E-01 Gb(Abramov) 0.2035154E+00 Vb(Abramov) -0.2706217E+00 Hb(Abramov) -0.6710628E-01 Ex_ueg -0.5534607E-01 Ec_ueg -0.8011394E-02 Delta_ex -0.5812226E-01 Delta_ec 0.1433439E-01 Delta_et -0.1902769E+00 Pxc 0.6908420E+01 Qxc -0.4054744E+01 3,-1 43 3 -1 -1.541596 1.701665 0.440857 Rho 0.5873904E-01 |GRAD(Rho)| 0.3275240E-15 GRAD(Rho)x -0.2210688E-15 GRAD(Rho)y -0.1404349E-16 GRAD(Rho)z -0.2412536E-15 Laplacian 0.2267458E+00 (-1/4)Del**2(Rho)) -0.5668644E-01 Diamond 0.1415662E+00 Metallicity 0.2697441E+01 Ellipticity 0.2702699E-01 Gb(Abramov) 0.6327569E-01 Vb(Abramov) -0.6986493E-01 Hb(Abramov) -0.6589245E-02 Ex_ueg -0.1686375E-01 Ec_ueg -0.2903343E-02 Delta_ex -0.1938842E-01 Delta_ec 0.6653644E-02 Delta_et -0.7309345E-01 Pxc 0.5808391E+01 Qxc -0.2913954E+01 3,-1 44 3 +3 -0.408090 0.382907 0.050644 Rho 0.6746847E-02 |GRAD(Rho)| 0.2395896E-13 GRAD(Rho)x -0.9547630E-14 GRAD(Rho)y -0.3463528E-14 GRAD(Rho)z 0.2169973E-13 Laplacian 0.2661392E-01 (-1/4)Del**2(Rho)) -0.6653480E-02 Diamond 0.2820571E-03 Metallicity 0.6237432E+00 Ellipticity -0.4285177E+00 Gb(Abramov) 0.5127330E-02 Vb(Abramov) -0.3601181E-02 Hb(Abramov) 0.1526150E-02 Ex_ueg -0.9415706E-03 Ec_ueg -0.2228443E-03 Delta_ex -0.1001016E-02 Delta_ec 0.1189126E-03 Delta_et -0.9840119E-03 Pxc 0.4225239E+01 Qxc -0.8418084E+01 3,+3 45 3 -1 -0.761212 -1.312919 0.273290 Rho 0.1580070E+00 |GRAD(Rho)| 0.1995868E-12 GRAD(Rho)x -0.1131647E-12 GRAD(Rho)y 0.8129174E-13 GRAD(Rho)z 0.1428996E-12 Laplacian 0.3887483E+00 (-1/4)Del**2(Rho)) -0.9718707E-01 Diamond 0.8570808E+00 Metallicity 0.8186005E+01 Ellipticity 0.2965607E-01 Gb(Abramov) 0.1973870E+00 Vb(Abramov) -0.2975870E+00 Hb(Abramov) -0.1001999E+00 Ex_ueg -0.6308899E-01 Ec_ueg -0.8958033E-02 Delta_ex -0.4245889E-01 Delta_ec 0.1004299E-01 Delta_et -0.1353945E+00 Pxc 0.7042728E+01 Qxc -0.4227715E+01 3,-1 46 3 -1 -1.907984 0.764422 -0.831659 Rho 0.5837151E-01 |GRAD(Rho)| 0.4012978E-15 GRAD(Rho)x 0.2137378E-15 GRAD(Rho)y -0.3016335E-15 GRAD(Rho)z -0.1561196E-15 Laplacian 0.2250712E+00 (-1/4)Del**2(Rho)) -0.5626780E-01 Diamond 0.1393092E+00 Metallicity 0.2689231E+01 Ellipticity 0.2671479E-01 Gb(Abramov) 0.6273138E-01 Vb(Abramov) -0.6919497E-01 Hb(Abramov) -0.6463586E-02 Ex_ueg -0.1672321E-01 Ec_ueg -0.2882592E-02 Delta_ex -0.1921380E-01 Delta_ec 0.6603750E-02 Delta_et -0.7242973E-01 Pxc 0.5801448E+01 Qxc -0.2909529E+01 3,-1 47 3 -1 -1.901439 0.736315 3.175798 Rho 0.2252358E+00 |GRAD(Rho)| 0.3879479E-15 GRAD(Rho)x 0.5149960E-18 GRAD(Rho)y -0.6787106E-16 GRAD(Rho)z 0.3819644E-15 Laplacian 0.8620556E+00 (-1/4)Del**2(Rho)) -0.2155139E+00 Diamond 0.2805464E+01 Metallicity 0.6665106E+01 Ellipticity 0.2375676E-01 Gb(Abramov) 0.3830798E+00 Vb(Abramov) -0.5506456E+00 Hb(Abramov) -0.1675659E+00 Ex_ueg -0.1012127E+00 Ec_ueg -0.1342448E-01 Delta_ex -0.1023363E+00 Delta_ec 0.1920223E-01 Delta_et -0.2644638E+00 Pxc 0.7539412E+01 Qxc -0.5329396E+01 3,-1 48 3 -1 -1.190278 -0.840967 -0.909346 Rho 0.1657204E+00 |GRAD(Rho)| 0.1029350E-15 GRAD(Rho)x -0.1040834E-16 GRAD(Rho)y -0.3469447E-17 GRAD(Rho)z 0.1023487E-15 Laplacian 0.4034984E+00 (-1/4)Del**2(Rho)) -0.1008746E+00 Diamond 0.9375340E+00 Metallicity 0.8538820E+01 Ellipticity 0.2190685E-01 Gb(Abramov) 0.2108081E+00 Vb(Abramov) -0.3207415E+00 Hb(Abramov) -0.1099335E+00 Ex_ueg -0.6722842E-01 Ec_ueg -0.9457325E-02 Delta_ex -0.4455221E-01 Delta_ec 0.1023069E-01 Delta_et -0.1386280E+00 Pxc 0.7108609E+01 Qxc -0.4354763E+01 3,-1 49 3 +1 0.192830 -0.152671 -0.028448 Rho 0.8731581E-02 |GRAD(Rho)| 0.4276236E-17 GRAD(Rho)x -0.3532139E-17 GRAD(Rho)y 0.1495642E-18 GRAD(Rho)z 0.2405789E-17 Laplacian 0.3157626E-01 (-1/4)Del**2(Rho)) -0.7894065E-02 Diamond 0.1193588E-02 Metallicity 0.8079925E+00 Ellipticity -0.4230290E+01 Gb(Abramov) 0.6325767E-02 Vb(Abramov) -0.4757470E-02 Hb(Abramov) 0.1568297E-02 Ex_ueg -0.1327931E-02 Ec_ueg -0.3108713E-03 Delta_ex -0.1594193E-02 Delta_ec 0.7051908E-03 Delta_et -0.4627862E-02 Pxc 0.4271644E+01 Qxc -0.2260655E+01 3,+1 50 3 -1 -1.084527 -0.538220 1.794504 Rho 0.8144288E-01 |GRAD(Rho)| 0.2625254E-15 GRAD(Rho)x -0.1101431E-15 GRAD(Rho)y 0.2219226E-15 GRAD(Rho)z 0.8682427E-16 Laplacian 0.3272559E+00 (-1/4)Del**2(Rho)) -0.8181399E-01 Diamond 0.3158372E+00 Metallicity 0.3222163E+01 Ellipticity 0.5672400E-01 Gb(Abramov) 0.9847899E-01 Vb(Abramov) -0.1151440E+00 Hb(Abramov) -0.1666500E-01 Ex_ueg -0.2607289E-01 Ec_ueg -0.4215395E-02 Delta_ex -0.3038433E-01 Delta_ec 0.9465030E-02 Delta_et -0.1125436E+00 Pxc 0.6185160E+01 Qxc -0.3210167E+01 3,-1 51 3 -1 -0.751506 -0.200364 2.980166 Rho 0.1378278E+00 |GRAD(Rho)| 0.1947556E-15 GRAD(Rho)x -0.1611395E-15 GRAD(Rho)y 0.4167402E-16 GRAD(Rho)z -0.1011290E-15 Laplacian 0.5288016E+00 (-1/4)Del**2(Rho)) -0.1322004E+00 Diamond 0.9774936E+00 Metallicity 0.4792348E+01 Ellipticity 0.7032497E-01 Gb(Abramov) 0.1937253E+00 Vb(Abramov) -0.2552502E+00 Hb(Abramov) -0.6152492E-01 Ex_ueg -0.5258163E-01 Ec_ueg -0.7668930E-02 Delta_ex -0.5573116E-01 Delta_ec 0.1388689E-01 Delta_et -0.1829719E+00 Pxc 0.6856450E+01 Qxc -0.4013220E+01 3,-1 52 3 +1 0.199708 0.599841 2.056543 Rho 0.9420473E-02 |GRAD(Rho)| 0.8506869E-14 GRAD(Rho)x 0.7908192E-14 GRAD(Rho)y 0.2476086E-14 GRAD(Rho)z -0.1922582E-14 Laplacian 0.3728990E-01 (-1/4)Del**2(Rho)) -0.9322475E-02 Diamond 0.8589439E-03 Metallicity 0.7765030E+00 Ellipticity -0.1195173E+01 Gb(Abramov) 0.7421471E-02 Vb(Abramov) -0.5520468E-02 Hb(Abramov) 0.1901003E-02 Ex_ueg -0.1469429E-02 Ec_ueg -0.3418382E-03 Delta_ex -0.1635318E-02 Delta_ec 0.3316384E-03 Delta_et -0.2472504E-02 Pxc 0.4298610E+01 Qxc -0.4931027E+01 3,+1 53 3 +1 0.150149 -0.580086 -1.736900 Rho 0.9406518E-02 |GRAD(Rho)| 0.9017450E-17 GRAD(Rho)x -0.8903415E-17 GRAD(Rho)y 0.1429490E-17 GRAD(Rho)z -0.1312239E-19 Laplacian 0.3720447E-01 (-1/4)Del**2(Rho)) -0.9301117E-02 Diamond 0.8523929E-03 Metallicity 0.7763655E+00 Ellipticity -0.1192211E+01 Gb(Abramov) 0.7404256E-02 Vb(Abramov) -0.5507394E-02 Hb(Abramov) 0.1896861E-02 Ex_ueg -0.1466528E-02 Ec_ueg -0.3412089E-03 Delta_ex -0.1629778E-02 Delta_ec 0.3288522E-03 Delta_et -0.2453468E-02 Pxc 0.4298035E+01 Qxc -0.4955960E+01 3,+1 54 3 -1 -0.664809 0.539623 -1.953220 Rho 0.5139142E-01 |GRAD(Rho)| 0.2380068E-12 GRAD(Rho)x -0.5230397E-13 GRAD(Rho)y 0.2289487E-12 GRAD(Rho)z 0.3865210E-13 Laplacian 0.1940227E+00 (-1/4)Del**2(Rho)) -0.4850567E-01 Diamond 0.1007718E+00 Metallicity 0.2522968E+01 Ellipticity 0.2328213E-01 Gb(Abramov) 0.5273349E-01 Vb(Abramov) -0.5696130E-01 Hb(Abramov) -0.4227816E-02 Ex_ueg -0.1411148E-01 Ec_ueg -0.2491930E-02 Delta_ex -0.1602638E-01 Delta_ec 0.5681762E-02 Delta_et -0.6031276E-01 Pxc 0.5662872E+01 Qxc -0.2820671E+01 3,-1 55 3 +3 0.204343 0.363969 1.777378 Rho 0.9134158E-02 |GRAD(Rho)| 0.8093989E-17 GRAD(Rho)x 0.6897666E-17 GRAD(Rho)y 0.3962715E-17 GRAD(Rho)z 0.1493906E-17 Laplacian 0.3567452E-01 (-1/4)Del**2(Rho)) -0.8918629E-02 Diamond 0.5411478E-03 Metallicity 0.7709672E+00 Ellipticity -0.7683558E+00 Gb(Abramov) 0.7091748E-02 Vb(Abramov) -0.5264867E-02 Hb(Abramov) 0.1826881E-02 Ex_ueg -0.1410186E-02 Ec_ueg -0.3289427E-03 Delta_ex -0.1448928E-02 Delta_ec 0.1343052E-03 Delta_et -0.1225235E-02 Pxc 0.4287026E+01 Qxc -0.1078832E+02 3,+3 56 3 -1 -0.556069 1.838552 -2.041998 Rho 0.1339229E+00 |GRAD(Rho)| 0.1760950E-14 GRAD(Rho)x 0.1162671E-14 GRAD(Rho)y -0.9597358E-15 GRAD(Rho)z -0.9099709E-15 Laplacian 0.5170528E+00 (-1/4)Del**2(Rho)) -0.1292632E+00 Diamond 0.9275932E+00 Metallicity 0.4672005E+01 Ellipticity 0.4485211E-01 Gb(Abramov) 0.1868285E+00 Vb(Abramov) -0.2443938E+00 Hb(Abramov) -0.5756531E-01 Ex_ueg -0.5060480E-01 Ec_ueg -0.7422437E-02 Delta_ex -0.5416479E-01 Delta_ec 0.1376044E-01 Delta_et -0.1806512E+00 Pxc 0.6817815E+01 Qxc -0.3936270E+01 3,-1 57 3 -1 -0.479366 1.042453 -3.366936 Rho 0.2252722E+00 |GRAD(Rho)| 0.9264447E-16 GRAD(Rho)x 0.3897707E-16 GRAD(Rho)y 0.5805903E-16 GRAD(Rho)z -0.6076953E-16 Laplacian 0.8620090E+00 (-1/4)Del**2(Rho)) -0.2155023E+00 Diamond 0.2806130E+01 Metallicity 0.6667257E+01 Ellipticity 0.2367469E-01 Gb(Abramov) 0.3831363E+00 Vb(Abramov) -0.5507704E+00 Hb(Abramov) -0.1676341E+00 Ex_ueg -0.1012345E+00 Ec_ueg -0.1342696E-01 Delta_ex -0.1023366E+00 Delta_ec 0.1920313E-01 Delta_et -0.2644897E+00 Pxc 0.7539640E+01 Qxc -0.5329165E+01 3,-1 58 3 +1 -1.127774 1.105134 -1.528660 Rho 0.3163799E-01 |GRAD(Rho)| 0.8499038E-16 GRAD(Rho)x 0.3390452E-16 GRAD(Rho)y -0.7521877E-16 GRAD(Rho)z -0.2039567E-16 Laplacian 0.1295692E+00 (-1/4)Del**2(Rho)) -0.3239230E-01 Diamond 0.2362906E-01 Metallicity 0.1683163E+01 Ellipticity -0.5077849E+01 Gb(Abramov) 0.3068179E-01 Vb(Abramov) -0.2897128E-01 Hb(Abramov) 0.1710511E-02 Ex_ueg -0.7390327E-02 Ec_ueg -0.1428402E-02 Delta_ex -0.8600533E-02 Delta_ec 0.2225283E-02 Delta_et -0.2078174E-01 Pxc 0.5173841E+01 Qxc -0.3864916E+01 3,+1 59 3 -1 -1.159980 0.879298 1.865451 Rho 0.5138789E-01 |GRAD(Rho)| 0.2977417E-16 GRAD(Rho)x 0.1262714E-16 GRAD(Rho)y 0.2628089E-16 GRAD(Rho)z -0.6030875E-17 Laplacian 0.1940719E+00 (-1/4)Del**2(Rho)) -0.4851798E-01 Diamond 0.1008037E+00 Metallicity 0.2522039E+01 Ellipticity 0.2317115E-01 Gb(Abramov) 0.5273936E-01 Vb(Abramov) -0.5696074E-01 Hb(Abramov) -0.4221380E-02 Ex_ueg -0.1411019E-01 Ec_ueg -0.2491734E-02 Delta_ex -0.1603082E-01 Delta_ec 0.5684373E-02 Delta_et -0.6033977E-01 Pxc 0.5662799E+01 Qxc -0.2820157E+01 3,-1 60 3 +3 0.866850 -0.389952 0.334348 Rho 0.6791516E-02 |GRAD(Rho)| 0.3094429E-15 GRAD(Rho)x 0.1669295E-15 GRAD(Rho)y 0.1522248E-15 GRAD(Rho)z 0.2114640E-15 Laplacian 0.2618935E-01 (-1/4)Del**2(Rho)) -0.6547338E-02 Diamond 0.3781026E-03 Metallicity 0.6408647E+00 Ellipticity -0.9912494E+00 Gb(Abramov) 0.5064218E-02 Vb(Abramov) -0.3581098E-02 Hb(Abramov) 0.1483120E-02 Ex_ueg -0.9498917E-03 Ec_ueg -0.2248054E-03 Delta_ex -0.1047386E-02 Delta_ec 0.2250305E-03 Delta_et -0.1570607E-02 Pxc 0.4225394E+01 Qxc -0.4654418E+01 3,+3 61 3 +1 0.358615 0.249151 1.257860 Rho 0.9864614E-02 |GRAD(Rho)| 0.1604560E-16 GRAD(Rho)x 0.1085158E-16 GRAD(Rho)y 0.1123655E-16 GRAD(Rho)z -0.3666647E-17 Laplacian 0.3512041E-01 (-1/4)Del**2(Rho)) -0.8780104E-02 Diamond 0.1003844E-02 Metallicity 0.8902672E+00 Ellipticity -0.1412921E+01 Gb(Abramov) 0.7156175E-02 Vb(Abramov) -0.5532247E-02 Hb(Abramov) 0.1623928E-02 Ex_ueg -0.1562519E-02 Ec_ueg -0.3619119E-03 Delta_ex -0.1612912E-02 Delta_ec 0.4074598E-03 Delta_et -0.2951703E-02 Pxc 0.4317401E+01 Qxc -0.3958456E+01 3,+1 62 3 +1 0.273620 0.095171 0.376380 Rho 0.8723219E-02 |GRAD(Rho)| 0.6011153E-15 GRAD(Rho)x 0.1521189E-15 GRAD(Rho)y 0.5811264E-15 GRAD(Rho)z -0.2217121E-16 Laplacian 0.3154097E-01 (-1/4)Del**2(Rho)) -0.7885244E-02 Diamond 0.1181421E-02 Metallicity 0.8076057E+00 Ellipticity -0.3947900E+01 Gb(Abramov) 0.6318190E-02 Vb(Abramov) -0.4751137E-02 Hb(Abramov) 0.1567053E-02 Ex_ueg -0.1326236E-02 Ec_ueg -0.3104967E-03 Delta_ex -0.1587955E-02 Delta_ec 0.6970724E-03 Delta_et -0.4577080E-02 Pxc 0.4271337E+01 Qxc -0.2278034E+01 3,+1 63 3 +1 0.312478 -0.441690 -0.876968 Rho 0.9900731E-02 |GRAD(Rho)| 0.2601712E-13 GRAD(Rho)x 0.2084110E-13 GRAD(Rho)y -0.4378046E-14 GRAD(Rho)z 0.1494561E-13 Laplacian 0.3526815E-01 (-1/4)Del**2(Rho)) -0.8817039E-02 Diamond 0.1017181E-02 Metallicity 0.8919541E+00 Ellipticity -0.1420156E+01 Gb(Abramov) 0.7188758E-02 Vb(Abramov) -0.5560478E-02 Hb(Abramov) 0.1628281E-02 Ex_ueg -0.1570151E-02 Ec_ueg -0.3635479E-03 Delta_ex -0.1622775E-02 Delta_ec 0.4118777E-03 Delta_et -0.2983789E-02 Pxc 0.4318966E+01 Qxc -0.3939943E+01 3,+1 64 3 -1 0.262584 -0.054151 0.171077 Rho 0.8763744E-02 |GRAD(Rho)| 0.5061551E-14 GRAD(Rho)x 0.3159891E-14 GRAD(Rho)y 0.3782109E-14 GRAD(Rho)z 0.1153271E-14 Laplacian 0.3183334E-01 (-1/4)Del**2(Rho)) -0.7958336E-02 Diamond 0.1382468E-02 Metallicity 0.8063935E+00 Ellipticity 0.5266352E+01 Gb(Abramov) 0.6375149E-02 Vb(Abramov) -0.4791962E-02 Hb(Abramov) 0.1583187E-02 Ex_ueg -0.1334457E-02 Ec_ueg -0.3123124E-03 Delta_ex -0.1684616E-02 Delta_ec 0.8467703E-03 Delta_et -0.5493644E-02 Pxc 0.4272828E+01 Qxc -0.1989461E+01 3,-1 65 3 +3 0.285925 -0.440528 -1.438323 Rho 0.9139287E-02 |GRAD(Rho)| 0.2291575E-15 GRAD(Rho)x -0.2217777E-15 GRAD(Rho)y 0.5714412E-16 GRAD(Rho)z -0.7897452E-17 Laplacian 0.3572530E-01 (-1/4)Del**2(Rho)) -0.8931324E-02 Diamond 0.5434903E-03 Metallicity 0.7705920E+00 Ellipticity -0.7708335E+00 Gb(Abramov) 0.7101284E-02 Vb(Abramov) -0.5271244E-02 Hb(Abramov) 0.1830040E-02 Ex_ueg -0.1411242E-02 Ec_ueg -0.3291734E-03 Delta_ex -0.1451705E-02 Delta_ec 0.1353484E-03 Delta_et -0.1232293E-02 Pxc 0.4287230E+01 Qxc -0.1072569E+02 3,+3 66 3 +1 1.701966 0.059619 0.478288 Rho 0.9887728E-02 |GRAD(Rho)| 0.2915409E-14 GRAD(Rho)x -0.1004877E-14 GRAD(Rho)y 0.2731752E-14 GRAD(Rho)z 0.1654100E-15 Laplacian 0.4178787E-01 (-1/4)Del**2(Rho)) -0.1044697E-01 Diamond 0.1194899E-02 Metallicity 0.7511449E+00 Ellipticity -0.1292055E+01 Gb(Abramov) 0.8272510E-02 Vb(Abramov) -0.6098052E-02 Hb(Abramov) 0.2174458E-02 Ex_ueg -0.1567402E-02 Ec_ueg -0.3629588E-03 Delta_ex -0.1919046E-02 Delta_ec 0.4825726E-03 Delta_et -0.3499902E-02 Pxc 0.4318402E+01 Qxc -0.3976700E+01 3,+1 67 3 -1 -0.298667 -1.846104 -0.844247 Rho 0.1805820E+00 |GRAD(Rho)| 0.4934244E-15 GRAD(Rho)x 0.3677614E-15 GRAD(Rho)y -0.2237793E-15 GRAD(Rho)z -0.2411266E-15 Laplacian 0.4712091E+00 (-1/4)Del**2(Rho)) -0.1178023E+00 Diamond 0.1199586E+01 Metallicity 0.8437043E+01 Ellipticity 0.2540462E-01 Gb(Abramov) 0.2441853E+00 Vb(Abramov) -0.3705683E+00 Hb(Abramov) -0.1263830E+00 Ex_ueg -0.7538489E-01 Ec_ueg -0.1042917E-01 Delta_ex -0.5304351E-01 Delta_ec 0.1148938E-01 Delta_et -0.1567185E+00 Pxc 0.7228272E+01 Qxc -0.4616744E+01 3,-1 68 3 -1 0.739174 0.453824 -2.727972 Rho 0.1374618E+00 |GRAD(Rho)| 0.1543839E-15 GRAD(Rho)x 0.2499086E-16 GRAD(Rho)y 0.1185033E-15 GRAD(Rho)z -0.9574352E-16 Laplacian 0.5267812E+00 (-1/4)Del**2(Rho)) -0.1316953E+00 Diamond 0.9705419E+00 Metallicity 0.4789455E+01 Ellipticity 0.7039157E-01 Gb(Abramov) 0.1929216E+00 Vb(Abramov) -0.2541480E+00 Hb(Abramov) -0.6122635E-01 Ex_ueg -0.5239553E-01 Ec_ueg -0.7645783E-02 Delta_ex -0.5548122E-01 Delta_ec 0.1384048E-01 Delta_et -0.1822800E+00 Pxc 0.6852867E+01 Qxc -0.4008620E+01 3,-1 69 3 -1 0.605366 1.087996 -1.629693 Rho 0.8155990E-01 |GRAD(Rho)| 0.3962772E-15 GRAD(Rho)x 0.1867538E-16 GRAD(Rho)y -0.2027924E-16 GRAD(Rho)z 0.3953171E-15 Laplacian 0.3278734E+00 (-1/4)Del**2(Rho)) -0.8196835E-01 Diamond 0.3170831E+00 Metallicity 0.3223800E+01 Ellipticity 0.5634135E-01 Gb(Abramov) 0.9868717E-01 Vb(Abramov) -0.1154060E+00 Hb(Abramov) -0.1671881E-01 Ex_ueg -0.2612286E-01 Ec_ueg -0.4222297E-02 Delta_ex -0.3045380E-01 Delta_ec 0.9484031E-02 Delta_et -0.1128087E+00 Pxc 0.6186883E+01 Qxc -0.3211061E+01 3,-1 70 3 -1 1.313780 -1.574509 -1.248897 Rho 0.7190870E-01 |GRAD(Rho)| 0.1549216E-15 GRAD(Rho)x 0.6596184E-16 GRAD(Rho)y 0.1401746E-15 GRAD(Rho)z 0.8984902E-18 Laplacian 0.2820798E+00 (-1/4)Del**2(Rho)) -0.7051996E-01 Diamond 0.2300415E+00 Metallicity 0.3037691E+01 Ellipticity 0.1551884E-01 Gb(Abramov) 0.8271627E-01 Vb(Abramov) -0.9491259E-01 Hb(Abramov) -0.1219632E-01 Ex_ueg -0.2208481E-01 Ec_ueg -0.3657622E-02 Delta_ex -0.2535940E-01 Delta_ec 0.8177011E-02 Delta_et -0.9439107E-01 Pxc 0.6038023E+01 Qxc -0.3101304E+01 3,-1 71 3 -1 0.462981 -1.137672 1.660813 Rho 0.5582088E-01 |GRAD(Rho)| 0.4966956E-16 GRAD(Rho)x -0.2951656E-16 GRAD(Rho)y 0.1275018E-16 GRAD(Rho)z 0.3785856E-16 Laplacian 0.2249410E+00 (-1/4)Del**2(Rho)) -0.5623524E-01 Diamond 0.1318069E+00 Metallicity 0.2497693E+01 Ellipticity 0.1396870E-01 Gb(Abramov) 0.6089989E-01 Vb(Abramov) -0.6556453E-01 Hb(Abramov) -0.4664646E-02 Ex_ueg -0.1575605E-01 Ec_ueg -0.2739070E-02 Delta_ex -0.1901443E-01 Delta_ec 0.6654402E-02 Delta_et -0.7218139E-01 Pxc 0.5752335E+01 Qxc -0.2857422E+01 3,-1 72 3 -1 1.198304 2.592899 0.675236 Rho 0.1968442E+00 |GRAD(Rho)| 0.4996322E-15 GRAD(Rho)x 0.5204170E-17 GRAD(Rho)y -0.4996004E-15 GRAD(Rho)z -0.2168404E-17 Laplacian 0.5336284E+00 (-1/4)Del**2(Rho)) -0.1334071E+00 Diamond 0.1467003E+01 Metallicity 0.8601585E+01 Ellipticity 0.4735337E-02 Gb(Abramov) 0.2801901E+00 Vb(Abramov) -0.4269732E+00 Hb(Abramov) -0.1467830E+00 Ex_ueg -0.8456976E-01 Ec_ueg -0.1150710E-01 Delta_ex -0.6111825E-01 Delta_ec 0.1222374E-01 Delta_et -0.1665064E+00 Pxc 0.7349352E+01 Qxc -0.4999963E+01 3,-1 73 3 -1 1.023803 1.383428 0.028652 Rho 0.1582724E+00 |GRAD(Rho)| 0.2676482E-15 GRAD(Rho)x -0.2775558E-16 GRAD(Rho)y 0.1856154E-15 GRAD(Rho)z 0.1908196E-15 Laplacian 0.3903501E+00 (-1/4)Del**2(Rho)) -0.9758753E-01 Diamond 0.8623048E+00 Metallicity 0.8175247E+01 Ellipticity 0.2984903E-01 Gb(Abramov) 0.1980254E+00 Vb(Abramov) -0.2984632E+00 Hb(Abramov) -0.1004379E+00 Ex_ueg -0.6323032E-01 Ec_ueg -0.8975153E-02 Delta_ex -0.4265104E-01 Delta_ec 0.1007943E-01 Delta_et -0.1359155E+00 Pxc 0.7045040E+01 Qxc -0.4231491E+01 3,-1 74 3 -1 1.384907 1.388331 1.299908 Rho 0.1806148E+00 |GRAD(Rho)| 0.3785903E-12 GRAD(Rho)x -0.2206464E-12 GRAD(Rho)y 0.1994065E-12 GRAD(Rho)z -0.2342709E-12 Laplacian 0.4715948E+00 (-1/4)Del**2(Rho)) -0.1178987E+00 Diamond 0.1200721E+01 Metallicity 0.8432697E+01 Ellipticity 0.2552277E-01 Gb(Abramov) 0.2442998E+00 Vb(Abramov) -0.3707009E+00 Hb(Abramov) -0.1264011E+00 Ex_ueg -0.7540316E-01 Ec_ueg -0.1043133E-01 Delta_ex -0.5308851E-01 Delta_ec 0.1149672E-01 Delta_et -0.1568172E+00 Pxc 0.7228527E+01 Qxc -0.4617711E+01 3,-1 75 3 -1 1.259767 -2.134887 2.423980 Rho 0.2242924E+00 |GRAD(Rho)| 0.3612487E-15 GRAD(Rho)x -0.1191267E-15 GRAD(Rho)y -0.3402226E-15 GRAD(Rho)z -0.2362205E-16 Laplacian 0.8635909E+00 (-1/4)Del**2(Rho)) -0.2158977E+00 Diamond 0.2789219E+01 Metallicity 0.6606872E+01 Ellipticity 0.1729596E-01 Gb(Abramov) 0.3816666E+00 Vb(Abramov) -0.5474355E+00 Hb(Abramov) -0.1657689E+00 Ex_ueg -0.1006478E+00 Ec_ueg -0.1336005E-01 Delta_ex -0.1023656E+00 Delta_ec 0.1918611E-01 Delta_et -0.2638883E+00 Pxc 0.7533490E+01 Qxc -0.5335402E+01 3,-1 76 3 -1 1.650383 -0.091376 2.058040 Rho 0.7214818E-01 |GRAD(Rho)| 0.7587684E-16 GRAD(Rho)x 0.3409308E-17 GRAD(Rho)y 0.7012247E-16 GRAD(Rho)z 0.2878387E-16 Laplacian 0.2832731E+00 (-1/4)Del**2(Rho)) -0.7081827E-01 Diamond 0.2320366E+00 Metallicity 0.3041703E+01 Ellipticity 0.1553365E-01 Gb(Abramov) 0.8311354E-01 Vb(Abramov) -0.9540881E-01 Hb(Abramov) -0.1229527E-01 Ex_ueg -0.2218293E-01 Ec_ueg -0.3671519E-02 Delta_ex -0.2548799E-01 Delta_ec 0.8210198E-02 Delta_et -0.9484958E-01 Pxc 0.6041894E+01 Qxc -0.3104431E+01 3,-1 77 3 +1 1.365369 0.165325 -1.660048 Rho 0.3562885E-01 |GRAD(Rho)| 0.9069057E-16 GRAD(Rho)x 0.1187314E-16 GRAD(Rho)y 0.3924481E-16 GRAD(Rho)z 0.8089284E-16 Laplacian 0.1479420E+00 (-1/4)Del**2(Rho)) -0.3698551E-01 Diamond 0.2830714E-01 Metallicity 0.1796903E+01 Ellipticity -0.3090699E+01 Gb(Abramov) 0.3573357E-01 Vb(Abramov) -0.3448162E-01 Hb(Abramov) 0.1251942E-02 Ex_ueg -0.8658729E-02 Ec_ueg -0.1637440E-02 Delta_ex -0.9906612E-02 Delta_ec 0.2120719E-02 Delta_et -0.2032827E-01 Pxc 0.5287966E+01 Qxc -0.4671345E+01 3,+1 78 3 -1 1.690409 -0.008172 -1.002973 Rho 0.5636613E-01 |GRAD(Rho)| 0.6670188E-15 GRAD(Rho)x 0.6374283E-15 GRAD(Rho)y 0.1365908E-15 GRAD(Rho)z -0.1412169E-15 Laplacian 0.2277210E+00 (-1/4)Del**2(Rho)) -0.5693026E-01 Diamond 0.1352797E+00 Metallicity 0.2507497E+01 Ellipticity 0.1458627E-01 Gb(Abramov) 0.6174558E-01 Vb(Abramov) -0.6656090E-01 Hb(Abramov) -0.4815322E-02 Ex_ueg -0.1596159E-01 Ec_ueg -0.2769679E-02 Delta_ex -0.1929958E-01 Delta_ec 0.6740637E-02 Delta_et -0.7330050E-01 Pxc 0.5762974E+01 Qxc -0.2863168E+01 3,-1 79 3 -1 1.925725 -1.297754 1.370877 Rho 0.1395584E+00 |GRAD(Rho)| 0.3737977E-09 GRAD(Rho)x 0.1598310E-09 GRAD(Rho)y -0.2932365E-10 GRAD(Rho)z -0.3366288E-09 Laplacian 0.5689441E+00 (-1/4)Del**2(Rho)) -0.1422360E+00 Diamond 0.1066019E+01 Metallicity 0.4547821E+01 Ellipticity 0.2495196E-01 Gb(Abramov) 0.2026347E+00 Vb(Abramov) -0.2630334E+00 Hb(Abramov) -0.6039866E-01 Ex_ueg -0.5346377E-01 Ec_ueg -0.7778487E-02 Delta_ex -0.6012645E-01 Delta_ec 0.1486554E-01 Delta_et -0.1961836E+00 Pxc 0.6873286E+01 Qxc -0.4044685E+01 3,-1 80 3 -1 2.312047 -1.190158 -0.321970 Rho 0.1392829E+00 |GRAD(Rho)| 0.2770886E-15 GRAD(Rho)x -0.8170932E-16 GRAD(Rho)y 0.3856710E-16 GRAD(Rho)z -0.2619432E-15 Laplacian 0.5677435E+00 (-1/4)Del**2(Rho)) -0.1419359E+00 Diamond 0.1061357E+01 Metallicity 0.4542453E+01 Ellipticity 0.2468971E-01 Gb(Abramov) 0.2020801E+00 Vb(Abramov) -0.2622243E+00 Hb(Abramov) -0.6014421E-01 Ex_ueg -0.5332308E-01 Ec_ueg -0.7761032E-02 Delta_ex -0.5997198E-01 Delta_ec 0.1484342E-01 Delta_et -0.1958365E+00 Pxc 0.6870617E+01 Qxc -0.4040308E+01 3,-1 81 3 -1 2.218577 -1.138547 2.899029 Rho 0.2276910E+00 |GRAD(Rho)| 0.9491010E-15 GRAD(Rho)x 0.6724222E-15 GRAD(Rho)y 0.3589387E-16 GRAD(Rho)z 0.6688443E-15 Laplacian 0.8510247E+00 (-1/4)Del**2(Rho)) -0.2127562E+00 Diamond 0.2818295E+01 Metallicity 0.6874601E+01 Ellipticity 0.2025352E-01 Gb(Abramov) 0.3856064E+00 Vb(Abramov) -0.5584567E+00 Hb(Abramov) -0.1728503E+00 Ex_ueg -0.1026864E+00 Ec_ueg -0.1359238E-01 Delta_ex -0.1013825E+00 Delta_ec 0.1902306E-01 Delta_et -0.2626498E+00 Pxc 0.7554703E+01 Qxc -0.5329451E+01 3,-1 82 3 -1 1.776990 -0.583869 -2.130903 Rho 0.1361187E+00 |GRAD(Rho)| 0.1809493E-15 GRAD(Rho)x 0.1277597E-15 GRAD(Rho)y -0.2692887E-16 GRAD(Rho)z 0.1252796E-15 Laplacian 0.5057922E+00 (-1/4)Del**2(Rho)) -0.1264481E+00 Diamond 0.9310609E+00 Metallicity 0.4907241E+01 Ellipticity 0.3525375E-01 Gb(Abramov) 0.1877172E+00 Vb(Abramov) -0.2489864E+00 Hb(Abramov) -0.6126916E-01 Ex_ueg -0.5171408E-01 Ec_ueg -0.7560923E-02 Delta_ex -0.5325888E-01 Delta_ec 0.1352525E-01 Delta_et -0.1782571E+00 Pxc 0.6839652E+01 Qxc -0.3937739E+01 3,-1 83 3 -1 2.677640 -1.770944 -1.727015 Rho 0.2276399E+00 |GRAD(Rho)| 0.4477336E-15 GRAD(Rho)x 0.6198926E-16 GRAD(Rho)y -0.4317293E-15 GRAD(Rho)z -0.1011561E-15 Laplacian 0.8514930E+00 (-1/4)Del**2(Rho)) -0.2128733E+00 Diamond 0.2818500E+01 Metallicity 0.6868247E+01 Ellipticity 0.2037454E-01 Gb(Abramov) 0.3855932E+00 Vb(Abramov) -0.5583131E+00 Hb(Abramov) -0.1727199E+00 Ex_ueg -0.1026556E+00 Ec_ueg -0.1358888E-01 Delta_ex -0.1014290E+00 Delta_ec 0.1902882E-01 Delta_et -0.2627019E+00 Pxc 0.7554386E+01 Qxc -0.5330282E+01 3,-1 84 3 -1 3.076809 -0.414444 -1.354008 Rho 0.2243469E+00 |GRAD(Rho)| 0.7397195E-11 GRAD(Rho)x 0.5880208E-11 GRAD(Rho)y 0.4486236E-11 GRAD(Rho)z -0.1238483E-12 Laplacian 0.8636126E+00 (-1/4)Del**2(Rho)) -0.2159032E+00 Diamond 0.2790165E+01 Metallicity 0.6609385E+01 Ellipticity 0.1727309E-01 Gb(Abramov) 0.3817666E+00 Vb(Abramov) -0.5476301E+00 Hb(Abramov) -0.1658635E+00 Ex_ueg -0.1006805E+00 Ec_ueg -0.1336378E-01 Delta_ex -0.1023750E+00 Delta_ec 0.1918586E-01 Delta_et -0.2638904E+00 Pxc 0.7533833E+01 Qxc -0.5335961E+01 3,-1 85 3 -1 0.614780 1.963828 -2.946076 Rho 0.2298963E+00 |GRAD(Rho)| 0.6215038E-15 GRAD(Rho)x -0.3196770E-15 GRAD(Rho)y -0.3421200E-15 GRAD(Rho)z 0.4086900E-15 Laplacian 0.8595873E+00 (-1/4)Del**2(Rho)) -0.2148968E+00 Diamond 0.2881555E+01 Metallicity 0.6916340E+01 Ellipticity 0.1401558E-01 Gb(Abramov) 0.3909811E+00 Vb(Abramov) -0.5670655E+00 Hb(Abramov) -0.1760843E+00 Ex_ueg -0.1040146E+00 Ec_ueg -0.1374347E-01 Delta_ex -0.1026690E+00 Delta_ec 0.1917784E-01 Delta_et -0.2649737E+00 Pxc 0.7568293E+01 Qxc -0.5353520E+01 3,-1 86 3 -1 0.137131 1.761369 0.964187 Rho 0.1656443E+00 |GRAD(Rho)| 0.7444799E-16 GRAD(Rho)x -0.6938894E-16 GRAD(Rho)y -0.1604619E-16 GRAD(Rho)z 0.2168404E-16 Laplacian 0.4032191E+00 (-1/4)Del**2(Rho)) -0.1008048E+00 Diamond 0.9365186E+00 Metallicity 0.8538202E+01 Ellipticity 0.2187578E-01 Gb(Abramov) 0.2106518E+00 Vb(Abramov) -0.3204988E+00 Hb(Abramov) -0.1098470E+00 Ex_ueg -0.6718731E-01 Ec_ueg -0.9452387E-02 Delta_ex -0.4451762E-01 Delta_ec 0.1022712E-01 Delta_et -0.1385776E+00 Pxc 0.7107973E+01 Qxc -0.4352898E+01 3,-1 87 3 -1 0.718050 -0.777930 2.852535 Rho 0.1361011E+00 |GRAD(Rho)| 0.5449429E-14 GRAD(Rho)x 0.2853932E-14 GRAD(Rho)y 0.4028509E-14 GRAD(Rho)z -0.2307047E-14 Laplacian 0.5059292E+00 (-1/4)Del**2(Rho)) -0.1264823E+00 Diamond 0.9312025E+00 Metallicity 0.4904855E+01 Ellipticity 0.3476724E-01 Gb(Abramov) 0.1877178E+00 Vb(Abramov) -0.2489532E+00 Hb(Abramov) -0.6123546E-01 Ex_ueg -0.5170517E-01 Ec_ueg -0.7559812E-02 Delta_ex -0.5327203E-01 Delta_ec 0.1353002E-01 Delta_et -0.1783176E+00 Pxc 0.6839478E+01 Qxc -0.3937322E+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 68 56 85 57 69 54 82 80 84 83 78 70 79 87 75 81 76 71 51 35 47 38 59 50 36 42 33 32 43 46 86 74 73 64 72 48 41 45 67 1 1 1 1 1 1 2 3 3 3 3 3 4 5 5 5 5 5 6 7 7 7 7 7 8 9 9 9 9 9 21 22 23 23 24 26 27 28 28 2 10 15 16 23 26 3 4 13 14 23 30 5 6 11 12 22 29 7 8 19 20 21 29 9 10 17 18 21 26 25 25 25 29 25 28 28 29 30 1.960063 1.969071 1.759511 1.767085 2.168362 2.365421 1.966949 1.942152 1.768788 1.763501 2.313648 2.223898 1.941354 1.966926 1.768877 1.763442 2.222441 2.318075 1.958850 1.969551 1.767145 1.759573 2.365402 2.168984 1.943127 1.943589 1.763447 1.763520 2.309352 2.312088 1.749722 1.711257 1.765746 3.158907 1.672770 1.749517 1.672859 1.766566 1.711363 1.960762 1.969750 1.759535 1.767129 2.169931 2.367772 1.967482 1.942639 1.768796 1.763523 2.315244 2.226374 1.941881 1.967457 1.768891 1.763464 2.224912 2.319675 1.959544 1.970211 1.767182 1.759595 2.367798 2.170560 1.943711 1.944172 1.763462 1.763533 2.311187 2.313928 1.749844 1.711375 1.765828 3.163927 1.672786 1.749641 1.672870 1.766649 1.711483 28 27 23 25 28 27 23 23 23 22 27 28 24 23 25 23 27 27 25 23 23 22 29 27 23 23 21 21 27 27 23 24 23 33 23 24 22 24 25 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 W O W O W O W O W O O O O O O O O O O O O O O O As O O As O O 2.3777 -1.0051 2.3549 -1.0027 2.3541 -1.0052 2.3775 -1.0172 2.3786 -1.0174 -0.8530 -0.8531 -0.8528 -0.8532 -0.8482 -0.8594 -0.8543 -0.8542 -0.8595 -0.8484 -1.0163 -0.9735 -1.0553 -0.9705 1.8859 -1.0157 -0.9707 1.8843 -1.0540 -0.9733 2.1349 1.9350 2.1382 1.9262 2.1384 1.9350 2.1350 1.9368 2.1364 1.9368 1.9494 1.9519 1.9494 1.9518 1.9522 1.9506 1.9512 1.9512 1.9506 1.9522 1.9300 1.9388 1.9199 1.9475 0.9078 1.9301 1.9474 0.9084 1.9198 1.9388 6.0962 5.0385 6.1022 5.0474 6.1026 5.0386 6.0964 5.0480 6.0951 5.0482 4.8730 4.8697 4.8727 4.8699 4.8641 4.8780 4.8718 4.8718 4.8781 4.8643 5.0557 5.0033 5.1030 4.9945 1.6500 5.0551 4.9948 1.6510 5.1019 5.0031 3.3628 0.0316 3.3761 0.0291 3.3764 0.0317 3.3627 0.0324 3.3616 0.0324 0.0306 0.0315 0.0306 0.0315 0.0319 0.0308 0.0313 0.0313 0.0308 0.0319 0.0306 0.0314 0.0324 0.0286 10.5563 0.0306 0.0286 10.5563 0.0322 0.0314 14.0284 0.0000 14.0286 0.0000 14.0286 0.0000 14.0284 0.0000 14.0283 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 W O W O W O W O W O O O O O O O O O O O O O O O As O O As O O 2.466958 -0.989752 2.481341 -0.998536 2.481091 -0.989654 2.466973 -0.999373 2.461636 -0.999480 -0.916697 -0.904675 -0.916437 -0.904826 -0.902908 -0.918369 -0.910740 -0.910858 -0.918275 -0.903194 -1.097352 -1.089988 -1.103338 -1.112660 2.266912 -1.097426 -1.113141 2.266486 -1.103572 -1.090146 1.947402 -0.806552 1.959667 -0.742840 1.959599 -0.806004 1.947403 -0.791409 1.946526 -0.791170 -0.834593 -0.817251 -0.834206 -0.817550 -0.811039 -0.832933 -0.822779 -0.823022 -0.832819 -0.811320 -0.836969 -0.933907 -0.761892 -1.004600 1.746255 -0.837623 -1.005162 1.745958 -0.762798 -0.934373 2.028497 -0.859456 2.056074 -0.854373 2.057722 -0.858342 2.034234 -0.847262 2.028993 -0.845916 -0.830721 -0.784345 -0.831239 -0.783660 -0.797834 -0.820567 -0.807880 -0.808437 -0.820630 -0.796942 -0.921096 -0.963123 -0.843113 -0.962602 1.764708 -0.919637 -0.966699 1.769907 -0.856191 -0.960070 1.61877470 -4.50067745 -3.37419926 5.85335371 -7.09467268 22.83008852 12.05222732 20.74601777 19.60112390 -13.65134509 -208.0809 243.2878 1.2340 -245.3629 -50.1879 -259.1099 Jun13-2024 06:23:46 Nodes: 1 Procs: 1 Jun13-2024 06:23:49 Nodes: 1 Procs: 1 0 Jun13-2024 06:23:52 Nodes: 1 Procs: 1 Jun13-2024 06:23:54 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun13-2024 06:23:57 Nodes: 1 Procs: 1 Jun13-2024 06:24:00 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun13-2024 06:24:05 Nodes: 1 Procs: 5 *** (NO TITLE) *** -6 -9.31511680 -9.48986824 -9.50674805 -9.51288803 -9.51477696 -9.51508087 -9.52025999 -9.52102841 -9.52192542 -9.52213463 -9.52213315 -9.52213160 -9.52211486 GEOMETRY CONVERGED