ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:09 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.75 0.06 1.93 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 Jun10-2024 15:28:09 Nodes: 1 Procs: 1 Jun10-2024 15:28:12 Nodes: 1 Procs: 1 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:16 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.46 0.08 1.85 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 Jun10-2024 15:28:09 Nodes: 1 Procs: 1 Jun10-2024 15:28:12 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:16 Nodes: 1 Procs: 1 Jun10-2024 15:28:20 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:27 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.58 0.07 2.04 1 2 3 4 5 1 2 3 4 1 2 3 2.000 1.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 5.000 0.000 0.000 -64.342 -4.108 0.830 10.873 76.897 -38.592 -0.555 16.632 109.646 -3.733 3.575 29.703 S S S S S P P P P D D D S P S D P S D S P D S P 1 1 2 1 2 3 2 4 3 3 5 4 2.00 6.00 1.00 5.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -64.3424 -38.5925 -4.1076 -3.7334 -0.5546 0.8297 3.5751 10.8726 16.6324 29.7028 76.8968 109.6456 1 Mo -0.0000 3.0000 6.0000 5.0000 0.0000 Jun10-2024 15:28:09 Nodes: 1 Procs: 1 Jun10-2024 15:28:12 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:16 Nodes: 1 Procs: 1 Jun10-2024 15:28:20 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun10-2024 15:28:27 Nodes: 1 Procs: 1 Jun10-2024 15:28:32 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:39 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 2.66 0.09 3.09 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 Jun10-2024 15:28:09 Nodes: 1 Procs: 1 Jun10-2024 15:28:12 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:16 Nodes: 1 Procs: 1 Jun10-2024 15:28:20 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun10-2024 15:28:27 Nodes: 1 Procs: 1 Jun10-2024 15:28:32 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Jun10-2024 15:28:39 Nodes: 1 Procs: 1 Jun10-2024 15:28:44 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:52 Hydrogen (TZP) c2-55 c2-55 c2-55 c2-55 c2-55 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.00 0.05 1.60 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 Jun10-2024 15:28:09 Nodes: 1 Procs: 1 Jun10-2024 15:28:12 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:16 Nodes: 1 Procs: 1 Jun10-2024 15:28:20 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun10-2024 15:28:27 Nodes: 1 Procs: 1 Jun10-2024 15:28:32 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Jun10-2024 15:28:39 Nodes: 1 Procs: 1 Jun10-2024 15:28:44 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun10-2024 15:28:52 Nodes: 1 Procs: 1 Jun10-2024 15:28:57 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:29:32 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP TZP 2049.6629999999977 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2.529476 1.431574 -1.188791 Rho 0.3189490E+03 3,-3 21 3 -3 -3.211948 -1.479985 1.357785 Rho 0.3194127E+03 3,-3 22 3 -3 -0.384059 -2.771201 -1.167968 Rho 0.3191526E+03 3,-3 23 3 -3 -3.518433 0.842159 -3.214983 Rho 0.3194365E+03 3,-3 24 3 -3 -0.733932 0.911552 -3.185832 Rho 0.3190665E+03 3,-3 25 3 -3 2.378715 2.433370 3.425669 Rho 0.3190046E+03 3,-3 26 3 -3 1.620467 -3.152472 0.675659 Rho 0.3191396E+03 3,-3 27 3 -3 -2.219234 2.815021 -1.709100 Rho 0.3190011E+03 3,-3 28 3 -3 3.548140 0.294081 2.213456 Rho 0.3190827E+03 3,-3 29 3 -3 3.083295 0.078862 4.921484 Rho 0.3194941E+03 3,-3 30 3 -3 3.523549 2.665629 0.860202 Rho 0.3191489E+03 3,-3 31 3 -3 -1.089594 -3.174336 1.574989 Rho 0.3190897E+03 3,-3 32 3 -3 0.475605 3.095189 -2.109686 Rho 0.3189989E+03 3,-3 33 3 -3 0.967416 -4.049098 3.241186 Rho 0.3195944E+03 3,-3 34 3 -3 -0.761216 3.704461 -0.659065 Rho 0.4361414E+07 3,-3 35 3 -3 -2.118614 -2.105559 0.168423 Rho 0.4361414E+07 3,-3 36 3 -3 1.145308 1.348781 -2.419891 Rho 0.4361414E+07 3,-3 37 3 -3 2.149997 3.356655 1.794641 Rho 0.4361415E+07 3,-3 38 3 -3 2.077254 0.471901 3.592667 Rho 0.4361414E+07 3,-3 39 3 -3 1.293491 -2.128680 -1.079617 Rho 0.4361414E+07 3,-3 40 3 -3 -2.201767 0.978232 -2.116257 Rho 0.4361415E+07 3,-3 41 3 -3 -0.383779 0.682715 1.099988 Rho 0.4276113E+05 3,-3 42 3 -3 -2.415765 4.536293 1.040996 Rho 0.4515017E+00 3,-3 43 3 -3 0.386476 0.753064 5.434262 Rho 0.4509057E+00 3,-3 44 3 +1 -1.245223 -0.043419 -0.175962 Rho 0.1145283E-01 |GRAD(Rho)| 0.2556784E-16 GRAD(Rho)x 0.1223883E-16 GRAD(Rho)y 0.2000329E-16 GRAD(Rho)z 0.1018793E-16 Laplacian 0.4535602E-01 (-1/4)Del**2(Rho)) -0.1133900E-01 Diamond 0.1712276E-02 Metallicity 0.8840970E+00 Ellipticity -0.1483299E+01 Gb(Abramov) 0.9230133E-02 Vb(Abramov) -0.7121261E-02 Hb(Abramov) 0.2108872E-02 Ex_ueg -0.1906641E-02 Ec_ueg -0.4343692E-03 Delta_ex -0.2204524E-02 Delta_ec 0.5928331E-03 Delta_et -0.4391460E-02 Pxc 0.4389449E+01 Qxc -0.3718625E+01 3,+1 45 3 +1 -1.344091 2.104019 -1.098483 Rho 0.3202217E-01 |GRAD(Rho)| 0.4000378E-14 GRAD(Rho)x -0.2275154E-14 GRAD(Rho)y 0.1602820E-14 GRAD(Rho)z -0.2873615E-14 Laplacian 0.1314858E+00 (-1/4)Del**2(Rho)) -0.3287145E-01 Diamond 0.2513681E-01 Metallicity 0.1692332E+01 Ellipticity -0.7796163E+01 Gb(Abramov) 0.3118587E-01 Vb(Abramov) -0.2950029E-01 Hb(Abramov) 0.1685579E-02 Ex_ueg -0.7510222E-02 Ec_ueg -0.1448377E-02 Delta_ex -0.8815323E-02 Delta_ec 0.2363569E-02 Delta_et -0.2213260E-01 Pxc 0.5185266E+01 Qxc -0.3729666E+01 3,+1 46 3 +1 1.208466 1.269403 -0.142841 Rho 0.6479297E-02 |GRAD(Rho)| 0.3948563E-16 GRAD(Rho)x 0.2752841E-17 GRAD(Rho)y 0.8253706E-17 GRAD(Rho)z -0.3851510E-16 Laplacian 0.2505162E-01 (-1/4)Del**2(Rho)) -0.6262904E-02 Diamond 0.4588869E-03 Metallicity 0.6194276E+00 Ellipticity -0.1356007E+01 Gb(Abramov) 0.4821839E-02 Vb(Abramov) -0.3380773E-02 Hb(Abramov) 0.1441065E-02 Ex_ueg -0.8921178E-03 Ec_ueg -0.2111181E-03 Delta_ex -0.1068116E-02 Delta_ec 0.3557634E-03 Delta_et -0.2256565E-02 Pxc 0.4225682E+01 Qxc -0.3002320E+01 3,+1 47 3 -1 -2.226247 -0.314179 1.582844 Rho 0.8026442E-02 |GRAD(Rho)| 0.1778039E-16 GRAD(Rho)x 0.8219506E-17 GRAD(Rho)y 0.1532754E-16 GRAD(Rho)z 0.3694357E-17 Laplacian 0.2965907E-01 (-1/4)Del**2(Rho)) -0.7414767E-02 Diamond 0.1481476E-02 Metallicity 0.7475854E+00 Ellipticity 0.1165816E+01 Gb(Abramov) 0.5867040E-02 Vb(Abramov) -0.4319313E-02 Hb(Abramov) 0.1547727E-02 Ex_ueg -0.1186905E-02 Ec_ueg -0.2793911E-03 Delta_ex -0.1706498E-02 Delta_ec 0.1086793E-02 Delta_et -0.6742314E-02 Pxc 0.4248184E+01 Qxc -0.1570214E+01 3,-1 48 3 -1 -2.709689 -1.767616 0.812930 Rho 0.2469568E+00 |GRAD(Rho)| 0.1751792E-15 GRAD(Rho)x 0.1319474E-15 GRAD(Rho)y -0.1144917E-15 GRAD(Rho)z -0.1301043E-16 Laplacian 0.9341774E+00 (-1/4)Del**2(Rho)) -0.2335444E+00 Diamond 0.3383986E+01 Metallicity 0.7170542E+01 Ellipticity 0.2092228E-01 Gb(Abramov) 0.4348028E+00 Vb(Abramov) -0.6360613E+00 Hb(Abramov) -0.2012585E+00 Ex_ueg -0.1144317E+00 Ec_ueg -0.1492134E-01 Delta_ex -0.1135323E+00 Delta_ec 0.2013618E-01 Delta_et -0.2776721E+00 Pxc 0.7668996E+01 Qxc -0.5638224E+01 3,-1 49 3 -1 -2.219956 -1.293993 -0.491716 Rho 0.1217246E+00 |GRAD(Rho)| 0.9627650E-15 GRAD(Rho)x -0.8544089E-15 GRAD(Rho)y -0.2982369E-15 GRAD(Rho)z -0.3285675E-15 Laplacian 0.5196096E+00 (-1/4)Del**2(Rho)) -0.1299024E+00 Diamond 0.8355174E+00 Metallicity 0.3964909E+01 Ellipticity 0.2606813E-01 Gb(Abramov) 0.1724435E+00 Vb(Abramov) -0.2149845E+00 Hb(Abramov) -0.4254107E-01 Ex_ueg -0.4455429E-01 Ec_ueg -0.6658895E-02 Delta_ex -0.5326020E-01 Delta_ec 0.1424684E-01 Delta_et -0.1842122E+00 Pxc 0.6690943E+01 Qxc -0.3738386E+01 3,-1 50 3 +1 0.292691 -0.095798 -0.725690 Rho 0.6637349E-02 |GRAD(Rho)| 0.6928189E-17 GRAD(Rho)x -0.2948229E-17 GRAD(Rho)y -0.1995425E-17 GRAD(Rho)z 0.5943571E-17 Laplacian 0.2587627E-01 (-1/4)Del**2(Rho)) -0.6469066E-02 Diamond 0.4866690E-03 Metallicity 0.6242654E+00 Ellipticity -0.1350392E+01 Gb(Abramov) 0.4985780E-02 Vb(Abramov) -0.3502494E-02 Hb(Abramov) 0.1483286E-02 Ex_ueg -0.9212508E-03 Ec_ueg -0.2180411E-03 Delta_ex -0.1107878E-02 Delta_ec 0.3639640E-03 Delta_et -0.2326223E-02 Pxc 0.4225125E+01 Qxc -0.3043923E+01 3,+1 51 3 +1 -1.960086 -0.424403 1.346662 Rho 0.7786999E-02 |GRAD(Rho)| 0.7365129E-17 GRAD(Rho)x 0.5367889E-17 GRAD(Rho)y 0.4725655E-17 GRAD(Rho)z -0.1760420E-17 Laplacian 0.2702891E-01 (-1/4)Del**2(Rho)) -0.6757227E-02 Diamond 0.8471042E-03 Metallicity 0.7799526E+00 Ellipticity -0.2490180E+01 Gb(Abramov) 0.5383204E-02 Vb(Abramov) -0.4009181E-02 Hb(Abramov) 0.1374023E-02 Ex_ueg -0.1139931E-02 Ec_ueg -0.2687523E-03 Delta_ex -0.1315002E-02 Delta_ec 0.5780440E-03 Delta_et -0.3685767E-02 Pxc 0.4241567E+01 Qxc -0.2274916E+01 3,+1 52 3 +1 2.044808 -0.959436 1.445496 Rho 0.4037716E-02 |GRAD(Rho)| 0.8017443E-16 GRAD(Rho)x 0.4842039E-16 GRAD(Rho)y 0.5867151E-16 GRAD(Rho)z 0.2531913E-16 Laplacian 0.1656897E-01 (-1/4)Del**2(Rho)) -0.4142242E-02 Diamond 0.2740803E-03 Metallicity 0.4258050E+00 Ellipticity -0.1900573E+01 Gb(Abramov) 0.3055459E-02 Vb(Abramov) -0.1968676E-02 Hb(Abramov) 0.1086783E-02 Ex_ueg -0.4748606E-03 Ec_ueg -0.1057398E-03 Delta_ex -0.7714548E-03 Delta_ec 0.4867721E-03 Delta_et -0.2493252E-02 Pxc 0.4490841E+01 Qxc -0.1584838E+01 3,+1 53 3 -1 -1.674045 2.367444 1.396414 Rho 0.7979448E-02 |GRAD(Rho)| 0.1992929E-16 GRAD(Rho)x -0.2164911E-17 GRAD(Rho)y 0.1804900E-16 GRAD(Rho)z -0.8168436E-17 Laplacian 0.3180306E-01 (-1/4)Del**2(Rho)) -0.7950766E-02 Diamond 0.1801706E-02 Metallicity 0.6903972E+00 Ellipticity 0.4052940E+00 Gb(Abramov) 0.6215375E-02 Vb(Abramov) -0.4479984E-02 Hb(Abramov) 0.1735391E-02 Ex_ueg -0.1177648E-02 Ec_ueg -0.2773010E-03 Delta_ex -0.1940103E-02 Delta_ec 0.1365950E-02 Delta_et -0.8395192E-02 Pxc 0.4246822E+01 Qxc -0.1420332E+01 3,-1 54 3 +1 -0.369238 1.204200 -1.822745 Rho 0.2243726E-01 |GRAD(Rho)| 0.2597336E-16 GRAD(Rho)x -0.1346936E-16 GRAD(Rho)y 0.1021489E-16 GRAD(Rho)z 0.1971922E-16 Laplacian 0.7844581E-01 (-1/4)Del**2(Rho)) -0.1961145E-01 Diamond 0.7020360E-02 Metallicity 0.1567929E+01 Ellipticity -0.2161910E+01 Gb(Abramov) 0.1819920E-01 Vb(Abramov) -0.1678694E-01 Hb(Abramov) 0.1412256E-02 Ex_ueg -0.4673887E-02 Ec_ueg -0.9605705E-03 Delta_ex -0.4512049E-02 Delta_ec 0.9233308E-03 Delta_et -0.8059850E-02 Pxc 0.4865741E+01 Qxc -0.4886709E+01 3,+1 55 3 +3 1.273421 2.174034 -0.140756 Rho 0.4189470E-02 |GRAD(Rho)| 0.2961188E-17 GRAD(Rho)x 0.9909328E-18 GRAD(Rho)y -0.9698385E-18 GRAD(Rho)z -0.2616506E-17 Laplacian 0.1698532E-01 (-1/4)Del**2(Rho)) -0.4246330E-02 Diamond 0.1471631E-03 Metallicity 0.4417107E+00 Ellipticity -0.2943613E+00 Gb(Abramov) 0.3143495E-02 Vb(Abramov) -0.2040660E-02 Hb(Abramov) 0.1102835E-02 Ex_ueg -0.4988046E-03 Ec_ueg -0.1122009E-03 Delta_ex -0.6223911E-03 Delta_ec 0.1882200E-03 Delta_et -0.1111565E-02 Pxc 0.4445639E+01 Qxc -0.3306722E+01 3,+3 56 3 -1 -1.520616 3.212231 -1.209423 Rho 0.1230774E+00 |GRAD(Rho)| 0.9721274E-16 GRAD(Rho)x -0.6770843E-16 GRAD(Rho)y 0.5795061E-16 GRAD(Rho)z -0.3882799E-16 Laplacian 0.4659879E+00 (-1/4)Del**2(Rho)) -0.1164970E+00 Diamond 0.7565948E+00 Metallicity 0.4503349E+01 Ellipticity 0.1536258E-01 Gb(Abramov) 0.1651024E+00 Vb(Abramov) -0.2137079E+00 Hb(Abramov) -0.4860544E-01 Ex_ueg -0.4521572E-01 Ec_ueg -0.6743077E-02 Delta_ex -0.4785426E-01 Delta_ec 0.1268086E-01 Delta_et -0.1641792E+00 Pxc 0.6705503E+01 Qxc -0.3773740E+01 3,-1 57 3 +1 1.404013 -0.243653 0.579111 Rho 0.6207089E-02 |GRAD(Rho)| 0.2084759E-14 GRAD(Rho)x -0.1750745E-14 GRAD(Rho)y 0.6132774E-15 GRAD(Rho)z 0.9513158E-15 Laplacian 0.2411326E-01 (-1/4)Del**2(Rho)) -0.6028314E-02 Diamond 0.4290184E-03 Metallicity 0.5991064E+00 Ellipticity -0.1364800E+01 Gb(Abramov) 0.4620809E-02 Vb(Abramov) -0.3213305E-02 Hb(Abramov) 0.1407504E-02 Ex_ueg -0.8424983E-03 Ec_ueg -0.1992230E-03 Delta_ex -0.1025900E-02 Delta_ec 0.3577362E-03 Delta_et -0.2230344E-02 Pxc 0.4228921E+01 Qxc -0.2867756E+01 3,+1 58 3 +1 -1.321489 2.296858 0.951214 Rho 0.7041196E-02 |GRAD(Rho)| 0.2415824E-16 GRAD(Rho)x -0.6494748E-17 GRAD(Rho)y 0.2261369E-16 GRAD(Rho)z -0.5482703E-17 Laplacian 0.2796523E-01 (-1/4)Del**2(Rho)) -0.6991307E-02 Diamond 0.7687590E-03 Metallicity 0.6373903E+00 Ellipticity -0.1800811E+01 Gb(Abramov) 0.5403570E-02 Vb(Abramov) -0.3815833E-02 Hb(Abramov) 0.1587737E-02 Ex_ueg -0.9967363E-03 Ec_ueg -0.2357844E-03 Delta_ex -0.1331948E-02 Delta_ec 0.6022069E-03 Delta_et -0.3729801E-02 Pxc 0.4227321E+01 Qxc -0.2211778E+01 3,+1 59 3 -1 -1.401113 3.727983 0.120266 Rho 0.1617521E+00 |GRAD(Rho)| 0.2614821E-15 GRAD(Rho)x 0.1309174E-15 GRAD(Rho)y -0.8231466E-16 GRAD(Rho)z 0.2108502E-15 Laplacian 0.6396053E+00 (-1/4)Del**2(Rho)) -0.1599013E+00 Diamond 0.1449329E+01 Metallicity 0.5173500E+01 Ellipticity 0.1279931E+00 Gb(Abramov) 0.2444758E+00 Vb(Abramov) -0.3290503E+00 Hb(Abramov) -0.8457449E-01 Ex_ueg -0.6509062E-01 Ec_ueg -0.9200016E-02 Delta_ex -0.7025215E-01 Delta_ec 0.1641037E-01 Delta_et -0.2218996E+00 Pxc 0.7075056E+01 Qxc -0.4280961E+01 3,-1 60 3 -1 -1.116402 -1.515128 0.434686 Rho 0.6151877E-01 |GRAD(Rho)| 0.4605299E-14 GRAD(Rho)x -0.3155245E-14 GRAD(Rho)y -0.3354498E-14 GRAD(Rho)z 0.2340606E-16 Laplacian 0.2333101E+00 (-1/4)Del**2(Rho)) -0.5832753E-01 Diamond 0.1539679E+00 Metallicity 0.2831559E+01 Ellipticity 0.1845886E-01 Gb(Abramov) 0.6641133E-01 Vb(Abramov) -0.7449513E-01 Hb(Abramov) -0.8083800E-02 Ex_ueg -0.1793612E-01 Ec_ueg -0.3060840E-02 Delta_ex -0.2014954E-01 Delta_ec 0.6776701E-02 Delta_et -0.7528422E-01 Pxc 0.5859870E+01 Qxc -0.2973355E+01 3,-1 61 3 +1 -0.539646 -1.894771 -0.183080 Rho 0.2661690E-01 |GRAD(Rho)| 0.1424927E-13 GRAD(Rho)x -0.1232882E-13 GRAD(Rho)y -0.6834498E-14 GRAD(Rho)z -0.2081281E-14 Laplacian 0.1020518E+00 (-1/4)Del**2(Rho)) -0.2551294E-01 Diamond 0.1367886E-01 Metallicity 0.1602219E+01 Ellipticity -0.3111096E+01 Gb(Abramov) 0.2382152E-01 Vb(Abramov) -0.2213009E-01 Hb(Abramov) 0.1691428E-02 Ex_ueg -0.5869419E-02 Ec_ueg -0.1170462E-02 Delta_ex -0.6367376E-02 Delta_ec 0.1576325E-02 Delta_et -0.1415727E-01 Pxc 0.5014615E+01 Qxc -0.4039381E+01 3,+1 62 3 -1 -2.198605 1.956263 -1.885681 Rho 0.1669376E+00 |GRAD(Rho)| 0.1908574E-13 GRAD(Rho)x 0.1167895E-13 GRAD(Rho)y -0.1481278E-13 GRAD(Rho)z -0.2906753E-14 Laplacian 0.6446656E+00 (-1/4)Del**2(Rho)) -0.1611664E+00 Diamond 0.1493806E+01 Metallicity 0.5410061E+01 Ellipticity 0.5630863E-01 Gb(Abramov) 0.2527643E+00 Vb(Abramov) -0.3443622E+00 Hb(Abramov) -0.9159789E-01 Ex_ueg -0.6788761E-01 Ec_ueg -0.9536438E-02 Delta_ex -0.7116047E-01 Delta_ec 0.1604831E-01 Delta_et -0.2169607E+00 Pxc 0.7118760E+01 Qxc -0.4434140E+01 3,-1 63 3 -1 -1.199508 -2.436906 -0.520784 Rho 0.6108266E-01 |GRAD(Rho)| 0.2753753E-12 GRAD(Rho)x -0.2261302E-12 GRAD(Rho)y 0.6178701E-13 GRAD(Rho)z 0.1444959E-12 Laplacian 0.2406696E+00 (-1/4)Del**2(Rho)) -0.6016740E-01 Diamond 0.1608068E+00 Metallicity 0.2712617E+01 Ellipticity 0.2699610E-01 Gb(Abramov) 0.6731345E-01 Vb(Abramov) -0.7445950E-01 Hb(Abramov) -0.7146054E-02 Ex_ueg -0.1776679E-01 Ec_ueg -0.3036067E-02 Delta_ex -0.2086310E-01 Delta_ec 0.7197771E-02 Delta_et -0.7992070E-01 Pxc 0.5851911E+01 Qxc -0.2898550E+01 3,-1 64 3 +1 1.467129 2.522327 -0.389546 Rho 0.4463738E-02 |GRAD(Rho)| 0.1064299E-16 GRAD(Rho)x 0.4083892E-17 GRAD(Rho)y -0.6332031E-17 GRAD(Rho)z -0.7516675E-17 Laplacian 0.1821626E-01 (-1/4)Del**2(Rho)) -0.4554065E-02 Diamond 0.3367467E-03 Metallicity 0.4577746E+00 Ellipticity -0.1976551E+01 Gb(Abramov) 0.3383500E-02 Vb(Abramov) -0.2212934E-02 Hb(Abramov) 0.1170566E-02 Ex_ueg -0.5428127E-03 Ec_ueg -0.1239088E-03 Delta_ex -0.8560198E-03 Delta_ec 0.5196356E-03 Delta_et -0.2749481E-02 Pxc 0.4380745E+01 Qxc -0.1647346E+01 3,+1 65 3 +3 1.186136 0.233675 -0.270922 Rho 0.3662335E-02 |GRAD(Rho)| 0.3014899E-12 GRAD(Rho)x -0.2130001E-12 GRAD(Rho)y 0.2084072E-12 GRAD(Rho)z 0.4575539E-13 Laplacian 0.1428703E-01 (-1/4)Del**2(Rho)) -0.3571758E-02 Diamond 0.7380220E-04 Metallicity 0.4196959E+00 Ellipticity -0.1015267E+00 Gb(Abramov) 0.2631014E-02 Vb(Abramov) -0.1690270E-02 Hb(Abramov) 0.9407439E-03 Ex_ueg -0.4169294E-03 Ec_ueg -0.8980977E-04 Delta_ex -0.4652299E-03 Delta_ec 0.8449942E-04 Delta_et -0.5689167E-03 Pxc 0.4642361E+01 Qxc -0.5505718E+01 3,+3 66 3 -1 -0.972868 0.840766 1.615556 Rho 0.2136739E+00 |GRAD(Rho)| 0.3984468E-15 GRAD(Rho)x 0.3191891E-15 GRAD(Rho)y -0.9540979E-16 GRAD(Rho)z -0.2185752E-15 Laplacian 0.6269701E+00 (-1/4)Del**2(Rho)) -0.1567425E+00 Diamond 0.1839900E+01 Metallicity 0.8393677E+01 Ellipticity 0.1743239E-02 Gb(Abramov) 0.3237694E+00 Vb(Abramov) -0.4907962E+00 Hb(Abramov) -0.1670268E+00 Ex_ueg -0.9434534E-01 Ec_ueg -0.1263828E-01 Delta_ex -0.7295298E-01 Delta_ec 0.1334366E-01 Delta_et -0.1800595E+00 Pxc 0.7465044E+01 Qxc -0.5467239E+01 3,-1 67 3 +1 0.162629 1.975588 -1.413049 Rho 0.2885652E-01 |GRAD(Rho)| 0.6521241E-16 GRAD(Rho)x 0.3451778E-16 GRAD(Rho)y 0.2624697E-16 GRAD(Rho)z -0.4870603E-16 Laplacian 0.1097636E+00 (-1/4)Del**2(Rho)) -0.2744089E-01 Diamond 0.1559469E-01 Metallicity 0.1704360E+01 Ellipticity -0.2992704E+01 Gb(Abramov) 0.2608879E-01 Vb(Abramov) -0.2473669E-01 Hb(Abramov) 0.1352102E-02 Ex_ueg -0.6536976E-02 Ec_ueg -0.1284777E-02 Delta_ex -0.6924393E-02 Delta_ec 0.1558711E-02 Delta_et -0.1428150E-01 Pxc 0.5088024E+01 Qxc -0.4442385E+01 3,+1 68 3 -1 -0.452917 0.891403 3.254105 Rho 0.7284456E-02 |GRAD(Rho)| 0.1358493E-14 GRAD(Rho)x 0.8445594E-15 GRAD(Rho)y 0.1710522E-15 GRAD(Rho)z -0.1050221E-14 Laplacian 0.2881776E-01 (-1/4)Del**2(Rho)) -0.7204439E-02 Diamond 0.1457156E-02 Metallicity 0.6545580E+00 Ellipticity 0.4612323E+00 Gb(Abramov) 0.5588913E-02 Vb(Abramov) -0.3973388E-02 Hb(Abramov) 0.1615526E-02 Ex_ueg -0.1042912E-02 Ec_ueg -0.2465092E-03 Delta_ex -0.1736097E-02 Delta_ec 0.1250667E-02 Delta_et -0.7471159E-02 Pxc 0.4230724E+01 Qxc -0.1388137E+01 3,-1 69 3 -1 -1.406497 0.944685 -2.681067 Rho 0.1963746E+00 |GRAD(Rho)| 0.1626524E-14 GRAD(Rho)x -0.1230515E-14 GRAD(Rho)y 0.3205342E-16 GRAD(Rho)z 0.1063196E-14 Laplacian 0.7362896E+00 (-1/4)Del**2(Rho)) -0.1840724E+00 Diamond 0.2084658E+01 Metallicity 0.6209262E+01 Ellipticity 0.5280102E-01 Gb(Abramov) 0.3132072E+00 Vb(Abramov) -0.4423420E+00 Hb(Abramov) -0.1291348E+00 Ex_ueg -0.8430088E-01 Ec_ueg -0.1147577E-01 Delta_ex -0.8473946E-01 Delta_ec 0.1770074E-01 Delta_et -0.2439234E+00 Pxc 0.7345989E+01 Qxc -0.4787340E+01 3,-1 70 3 -1 -0.833325 4.580529 -0.956519 Rho 0.2605325E+00 |GRAD(Rho)| 0.1588854E-14 GRAD(Rho)x 0.2054970E-15 GRAD(Rho)y -0.1484706E-14 GRAD(Rho)z 0.5271391E-15 Laplacian 0.9790679E+00 (-1/4)Del**2(Rho)) -0.2447670E+00 Diamond 0.3794575E+01 Metallicity 0.7480034E+01 Ellipticity 0.1372218E-02 Gb(Abramov) 0.4683222E+00 Vb(Abramov) -0.6918774E+00 Hb(Abramov) -0.2235552E+00 Ex_ueg -0.1228950E+00 Ec_ueg -0.1587000E-01 Delta_ex -0.1207341E+00 Delta_ec 0.2086050E-01 Delta_et -0.2883297E+00 Pxc 0.7743856E+01 Qxc -0.5787688E+01 3,-1 71 3 +1 0.372642 2.250827 0.648922 Rho 0.1030132E-01 |GRAD(Rho)| 0.4749182E-17 GRAD(Rho)x -0.2764279E-17 GRAD(Rho)y -0.3710123E-17 GRAD(Rho)z -0.1071669E-17 Laplacian 0.4223725E-01 (-1/4)Del**2(Rho)) -0.1055931E-01 Diamond 0.1357690E-02 Metallicity 0.7956810E+00 Ellipticity -0.1391023E+01 Gb(Abramov) 0.8439849E-02 Vb(Abramov) -0.6320386E-02 Hb(Abramov) 0.2119464E-02 Ex_ueg -0.1655423E-02 Ec_ueg -0.3817310E-03 Delta_ex -0.1989232E-02 Delta_ec 0.5384686E-03 Delta_et -0.3896706E-02 Pxc 0.4336621E+01 Qxc -0.3694241E+01 3,+1 72 3 +1 2.098305 -0.036013 -1.119716 Rho 0.1197842E-01 |GRAD(Rho)| 0.2746244E-14 GRAD(Rho)x 0.1014278E-14 GRAD(Rho)y 0.2552076E-14 GRAD(Rho)z 0.2091399E-17 Laplacian 0.5982635E-01 (-1/4)Del**2(Rho)) -0.1495659E-01 Diamond 0.2411307E-02 Metallicity 0.7223036E+00 Ellipticity -0.1263508E+01 Gb(Abramov) 0.1177159E-01 Vb(Abramov) -0.8586595E-02 Hb(Abramov) 0.3184996E-02 Ex_ueg -0.2024189E-02 Ec_ueg -0.4585728E-03 Delta_ex -0.2945116E-02 Delta_ec 0.7868713E-03 Delta_et -0.5889683E-02 Pxc 0.4414106E+01 Qxc -0.3742819E+01 3,+1 73 3 -1 -0.284651 -2.967853 1.838153 Rho 0.1674982E+00 |GRAD(Rho)| 0.3340974E-15 GRAD(Rho)x 0.3205444E-15 GRAD(Rho)y 0.8447290E-16 GRAD(Rho)z 0.4167402E-16 Laplacian 0.6350185E+00 (-1/4)Del**2(Rho)) -0.1587546E+00 Diamond 0.1467374E+01 Metallicity 0.5523024E+01 Ellipticity 0.6900451E-01 Gb(Abramov) 0.2519707E+00 Vb(Abramov) -0.3451867E+00 Hb(Abramov) -0.9321604E-01 Ex_ueg -0.6819174E-01 Ec_ueg -0.9572902E-02 Delta_ex -0.7006801E-01 Delta_ec 0.1564088E-01 Delta_et -0.2111270E+00 Pxc 0.7123414E+01 Qxc -0.4479800E+01 3,-1 74 3 +1 0.730546 -2.024422 0.512313 Rho 0.2102781E-01 |GRAD(Rho)| 0.5481175E-16 GRAD(Rho)x 0.3840409E-16 GRAD(Rho)y -0.3910303E-16 GRAD(Rho)z 0.6376700E-18 Laplacian 0.7385094E-01 (-1/4)Del**2(Rho)) -0.1846273E-01 Diamond 0.6576005E-02 Metallicity 0.1494791E+01 Ellipticity -0.2457219E+01 Gb(Abramov) 0.1690814E-01 Vb(Abramov) -0.1535356E-01 Hb(Abramov) 0.1554589E-02 Ex_ueg -0.4286575E-02 Ec_ueg -0.8908790E-03 Delta_ex -0.4245006E-02 Delta_ec 0.9999265E-03 Delta_et -0.8543077E-02 Pxc 0.4811624E+01 Qxc -0.4245318E+01 3,+1 75 3 +1 -0.451098 -2.092051 1.234381 Rho 0.3063072E-01 |GRAD(Rho)| 0.6282345E-14 GRAD(Rho)x -0.5319352E-14 GRAD(Rho)y -0.1158290E-15 GRAD(Rho)z -0.3340500E-14 Laplacian 0.1244390E+00 (-1/4)Del**2(Rho)) -0.3110975E-01 Diamond 0.2152257E-01 Metallicity 0.1660550E+01 Ellipticity -0.4691992E+01 Gb(Abramov) 0.2934971E-01 Vb(Abramov) -0.2758968E-01 Hb(Abramov) 0.1760032E-02 Ex_ueg -0.7078284E-02 Ec_ueg -0.1376186E-02 Delta_ex -0.8173086E-02 Delta_ec 0.2110396E-02 Delta_et -0.1956079E-01 Pxc 0.5143406E+01 Qxc -0.3872773E+01 3,+1 76 3 -1 -0.444963 1.036142 0.334810 Rho 0.1610864E+00 |GRAD(Rho)| 0.2107780E-12 GRAD(Rho)x -0.2965943E-13 GRAD(Rho)y 0.2065657E-12 GRAD(Rho)z -0.2963602E-13 Laplacian 0.3983223E+00 (-1/4)Del**2(Rho)) -0.9958057E-01 Diamond 0.8982316E+00 Metallicity 0.8250434E+01 Ellipticity 0.4010507E-02 Gb(Abramov) 0.2033175E+00 Vb(Abramov) -0.3070545E+00 Hb(Abramov) -0.1037370E+00 Ex_ueg -0.6473368E-01 Ec_ueg -0.9156941E-02 Delta_ex -0.4370685E-01 Delta_ec 0.1023199E-01 Delta_et -0.1382837E+00 Pxc 0.7069357E+01 Qxc -0.4271589E+01 3,-1 77 3 -1 -0.630054 2.519125 -0.542867 Rho 0.6051581E-01 |GRAD(Rho)| 0.3411366E-15 GRAD(Rho)x -0.6639372E-16 GRAD(Rho)y 0.3329195E-15 GRAD(Rho)z -0.3362456E-16 Laplacian 0.2349126E+00 (-1/4)Del**2(Rho)) -0.5872815E-01 Diamond 0.1515161E+00 Metallicity 0.2736245E+01 Ellipticity 0.2663046E-01 Gb(Abramov) 0.6593453E-01 Vb(Abramov) -0.7314092E-01 Hb(Abramov) -0.7206386E-02 Ex_ueg -0.1754730E-01 Ec_ueg -0.3003902E-02 Delta_ex -0.2019980E-01 Delta_ec 0.6819241E-02 Delta_et -0.7544349E-01 Pxc 0.5841501E+01 Qxc -0.2962178E+01 3,-1 78 3 -1 0.215298 -1.845674 1.415174 Rho 0.4230027E-01 |GRAD(Rho)| 0.1140376E-14 GRAD(Rho)x 0.4232088E-15 GRAD(Rho)y -0.8284689E-15 GRAD(Rho)z 0.6595386E-15 Laplacian 0.1709145E+00 (-1/4)Del**2(Rho)) -0.4272864E-01 Diamond 0.6878448E-01 Metallicity 0.2070488E+01 Ellipticity 0.6111907E-01 Gb(Abramov) 0.4323061E-01 Vb(Abramov) -0.4373258E-01 Hb(Abramov) -0.5019744E-03 Ex_ueg -0.1088535E-01 Ec_ueg -0.1993904E-02 Delta_ex -0.1347899E-01 Delta_ec 0.5075856E-02 Delta_et -0.5120510E-01 Pxc 0.5459316E+01 Qxc -0.2655512E+01 3,-1 79 3 -1 -0.276342 -0.131131 0.899969 Rho 0.1620653E+00 |GRAD(Rho)| 0.2993747E-14 GRAD(Rho)x -0.3113829E-15 GRAD(Rho)y 0.2917805E-14 GRAD(Rho)z 0.5932754E-15 Laplacian 0.3958780E+00 (-1/4)Del**2(Rho)) -0.9896951E-01 Diamond 0.8981776E+00 Metallicity 0.8385624E+01 Ellipticity 0.9276008E-02 Gb(Abramov) 0.2042999E+00 Vb(Abramov) -0.3096302E+00 Hb(Abramov) -0.1053303E+00 Ex_ueg -0.6525873E-01 Ec_ueg -0.9220291E-02 Delta_ex -0.4349410E-01 Delta_ec 0.1013675E-01 Delta_et -0.1370653E+00 Pxc 0.7077730E+01 Qxc -0.4290732E+01 3,-1 80 3 -1 0.037021 3.716883 0.001073 Rho 0.1346418E+00 |GRAD(Rho)| 0.3255271E-09 GRAD(Rho)x 0.2508480E-09 GRAD(Rho)y 0.3926339E-11 GRAD(Rho)z 0.2074314E-09 Laplacian 0.5679505E+00 (-1/4)Del**2(Rho)) -0.1419876E+00 Diamond 0.1024175E+01 Metallicity 0.4291434E+01 Ellipticity 0.3215296E-01 Gb(Abramov) 0.1962135E+00 Vb(Abramov) -0.2504394E+00 Hb(Abramov) -0.5422588E-01 Ex_ueg -0.5096729E-01 Ec_ueg -0.7467740E-02 Delta_ex -0.5955854E-01 Delta_ec 0.1506893E-01 Delta_et -0.1979492E+00 Pxc 0.6824996E+01 Qxc -0.3952408E+01 3,-1 81 3 -1 0.386984 -2.465847 -1.114253 Rho 0.2080751E+00 |GRAD(Rho)| 0.4878096E-15 GRAD(Rho)x -0.4763442E-15 GRAD(Rho)y -0.1048152E-15 GRAD(Rho)z -0.8253489E-17 Laplacian 0.7883924E+00 (-1/4)Del**2(Rho)) -0.1970981E+00 Diamond 0.2358587E+01 Metallicity 0.6386126E+01 Ellipticity 0.5656992E-01 Gb(Abramov) 0.3411810E+00 Vb(Abramov) -0.4852638E+00 Hb(Abramov) -0.1440829E+00 Ex_ueg -0.9106367E-01 Ec_ueg -0.1226022E-01 Delta_ex -0.9186191E-01 Delta_ec 0.1826216E-01 Delta_et -0.2515081E+00 Pxc 0.7427572E+01 Qxc -0.5030178E+01 3,-1 82 3 -1 0.146036 1.119777 -2.795929 Rho 0.1008286E+00 |GRAD(Rho)| 0.1161774E-15 GRAD(Rho)x 0.1099449E-15 GRAD(Rho)y 0.2524158E-17 GRAD(Rho)z 0.3745580E-16 Laplacian 0.4044114E+00 (-1/4)Del**2(Rho)) -0.1011028E+00 Diamond 0.5107861E+00 Metallicity 0.3721884E+01 Ellipticity 0.1846687E-01 Gb(Abramov) 0.1301174E+00 Vb(Abramov) -0.1591320E+00 Hb(Abramov) -0.2901457E-01 Ex_ueg -0.3466013E-01 Ec_ueg -0.5375274E-02 Delta_ex -0.3953382E-01 Delta_ec 0.1134039E-01 Delta_et -0.1412051E+00 Pxc 0.6448067E+01 Qxc -0.3486109E+01 3,-1 83 3 -1 0.299522 1.381095 -1.416761 Rho 0.3506069E-01 |GRAD(Rho)| 0.8596072E-16 GRAD(Rho)x 0.6716770E-16 GRAD(Rho)y -0.1656843E-16 GRAD(Rho)z -0.5102188E-16 Laplacian 0.1291838E+00 (-1/4)Del**2(Rho)) -0.3229595E-01 Diamond 0.3776777E-01 Metallicity 0.2003423E+01 Ellipticity 0.1276355E+00 Gb(Abramov) 0.3231437E-01 Vb(Abramov) -0.3233280E-01 Hb(Abramov) -0.1842392E-04 Ex_ueg -0.8475117E-02 Ec_ueg -0.1607478E-02 Delta_ex -0.9552337E-02 Delta_ec 0.3531002E-02 Delta_et -0.3384671E-01 Pxc 0.5272307E+01 Qxc -0.2705277E+01 3,-1 84 3 +1 0.693832 -0.368896 1.974153 Rho 0.1048455E-01 |GRAD(Rho)| 0.1229396E-16 GRAD(Rho)x 0.1091746E-17 GRAD(Rho)y 0.1080021E-16 GRAD(Rho)z -0.5771034E-17 Laplacian 0.4142717E-01 (-1/4)Del**2(Rho)) -0.1035679E-01 Diamond 0.1429073E-02 Metallicity 0.8354319E+00 Ellipticity -0.1491206E+01 Gb(Abramov) 0.8346594E-02 Vb(Abramov) -0.6336395E-02 Hb(Abramov) 0.2010198E-02 Ex_ueg -0.1694799E-02 Ec_ueg -0.3900705E-03 Delta_ex -0.1982547E-02 Delta_ec 0.5682266E-03 Delta_et -0.4096509E-02 Pxc 0.4344853E+01 Qxc -0.3489008E+01 3,+1 85 3 +1 -0.023440 0.838876 2.971651 Rho 0.6621275E-02 |GRAD(Rho)| 0.1387271E-17 GRAD(Rho)x -0.7047968E-18 GRAD(Rho)y 0.6988332E-18 GRAD(Rho)z 0.9692340E-18 Laplacian 0.2627185E-01 (-1/4)Del**2(Rho)) -0.6567963E-02 Diamond 0.6847189E-03 Metallicity 0.6123858E+00 Ellipticity -0.1829622E+01 Gb(Abramov) 0.5048997E-02 Vb(Abramov) -0.3530030E-02 Hb(Abramov) 0.1518966E-02 Ex_ueg -0.9182773E-03 Ec_ueg -0.2173365E-03 Delta_ex -0.1246889E-02 Delta_ec 0.5886832E-03 Delta_et -0.3569990E-02 Pxc 0.4225141E+01 Qxc -0.2118099E+01 3,+1 86 3 -1 0.540240 -1.539965 -0.174684 Rho 0.3438413E-01 |GRAD(Rho)| 0.9113917E-16 GRAD(Rho)x -0.4687914E-16 GRAD(Rho)y 0.4040665E-16 GRAD(Rho)z 0.6690290E-16 Laplacian 0.1281797E+00 (-1/4)Del**2(Rho)) -0.3204494E-01 Diamond 0.3646573E-01 Metallicity 0.1954597E+01 Ellipticity 0.1747138E+00 Gb(Abramov) 0.3180245E-01 Vb(Abramov) -0.3155996E-01 Hb(Abramov) 0.2424891E-03 Ex_ueg -0.8257765E-02 Ec_ueg -0.1571885E-02 Delta_ex -0.9430149E-02 Delta_ec 0.3500514E-02 Delta_et -0.3337918E-01 Pxc 0.5253416E+01 Qxc -0.2693933E+01 3,-1 87 3 -1 0.775066 2.271750 -2.239250 Rho 0.1611930E+00 |GRAD(Rho)| 0.2886266E-13 GRAD(Rho)x 0.1764772E-13 GRAD(Rho)y 0.1902704E-13 GRAD(Rho)z 0.1263262E-13 Laplacian 0.6284264E+00 (-1/4)Del**2(Rho)) -0.1571066E+00 Diamond 0.1396053E+01 Metallicity 0.5235230E+01 Ellipticity 0.3530328E-01 Gb(Abramov) 0.2418193E+00 Vb(Abramov) -0.3265320E+00 Hb(Abramov) -0.8471268E-01 Ex_ueg -0.6479081E-01 Ec_ueg -0.9163837E-02 Delta_ex -0.6876593E-01 Delta_ec 0.1578148E-01 Delta_et -0.2124131E+00 Pxc 0.7070271E+01 Qxc -0.4357382E+01 3,-1 88 3 -1 0.807996 -3.455881 2.737828 Rho 0.2444310E+00 |GRAD(Rho)| 0.5148062E-14 GRAD(Rho)x -0.7448469E-15 GRAD(Rho)y -0.5086534E-14 GRAD(Rho)z 0.2737068E-15 Laplacian 0.8807058E+00 (-1/4)Del**2(Rho)) -0.2201765E+00 Diamond 0.3184967E+01 Metallicity 0.7476691E+01 Ellipticity 0.3716580E-02 Gb(Abramov) 0.4211495E+00 Vb(Abramov) -0.6221226E+00 Hb(Abramov) -0.2009731E+00 Ex_ueg -0.1128739E+00 Ec_ueg -0.1474595E-01 Delta_ex -0.1069215E+00 Delta_ec 0.1935733E-01 Delta_et -0.2683215E+00 Pxc 0.7654566E+01 Qxc -0.5523568E+01 3,-1 89 3 -1 1.146679 -2.964555 1.362142 Rho 0.1814900E+00 |GRAD(Rho)| 0.1310110E-12 GRAD(Rho)x -0.6826001E-13 GRAD(Rho)y 0.2141780E-13 GRAD(Rho)z 0.1097531E-12 Laplacian 0.6777510E+00 (-1/4)Del**2(Rho)) -0.1694378E+00 Diamond 0.1734992E+01 Metallicity 0.5915126E+01 Ellipticity 0.5726235E-01 Gb(Abramov) 0.2799994E+00 Vb(Abramov) -0.3905611E+00 Hb(Abramov) -0.1105617E+00 Ex_ueg -0.7589069E-01 Ec_ueg -0.1048896E-01 Delta_ex -0.7638364E-01 Delta_ec 0.1649228E-01 Delta_et -0.2250455E+00 Pxc 0.7235293E+01 Qxc -0.4631479E+01 3,-1 90 3 -1 0.390673 0.929880 1.331501 Rho 0.1610058E+00 |GRAD(Rho)| 0.1406330E-15 GRAD(Rho)x 0.4510281E-16 GRAD(Rho)y 0.4857226E-16 GRAD(Rho)z -0.1240327E-15 Laplacian 0.3984955E+00 (-1/4)Del**2(Rho)) -0.9962387E-01 Diamond 0.8969041E+00 Metallicity 0.8239973E+01 Ellipticity 0.7457558E-02 Gb(Abramov) 0.2032322E+00 Vb(Abramov) -0.3068406E+00 Hb(Abramov) -0.1036084E+00 Ex_ueg -0.6469050E-01 Ec_ueg -0.9151728E-02 Delta_ex -0.4370978E-01 Delta_ec 0.1021865E-01 Delta_et -0.1380470E+00 Pxc 0.7068665E+01 Qxc -0.4277450E+01 3,-1 91 3 -1 1.219049 0.676487 4.078741 Rho 0.1628214E+00 |GRAD(Rho)| 0.4065016E-13 GRAD(Rho)x -0.4401481E-14 GRAD(Rho)y 0.3524506E-13 GRAD(Rho)z 0.1976988E-13 Laplacian 0.6437257E+00 (-1/4)Del**2(Rho)) -0.1609314E+00 Diamond 0.1471033E+01 Metallicity 0.5197145E+01 Ellipticity 0.1289640E+00 Gb(Abramov) 0.2466849E+00 Vb(Abramov) -0.3324385E+00 Hb(Abramov) -0.8575352E-01 Ex_ueg -0.6566497E-01 Ec_ueg -0.9269258E-02 Delta_ex -0.7082679E-01 Delta_ec 0.1650124E-01 Delta_et -0.2233554E+00 Pxc 0.7084167E+01 Qxc -0.4292210E+01 3,-1 92 3 -1 1.116415 0.327655 -2.252754 Rho 0.1360104E+00 |GRAD(Rho)| 0.2995858E-15 GRAD(Rho)x 0.1286304E-16 GRAD(Rho)y 0.2871509E-15 GRAD(Rho)z -0.8444241E-16 Laplacian 0.5777114E+00 (-1/4)Del**2(Rho)) -0.1444278E+00 Diamond 0.1053237E+01 Metallicity 0.4290644E+01 Ellipticity 0.2437847E-01 Gb(Abramov) 0.1995666E+00 Vb(Abramov) -0.2547054E+00 Hb(Abramov) -0.5513879E-01 Ex_ueg -0.5165923E-01 Ec_ueg -0.7554085E-02 Delta_ex -0.6071577E-01 Delta_ec 0.1526499E-01 Delta_et -0.2007990E+00 Pxc 0.6838581E+01 Qxc -0.3977452E+01 3,-1 93 3 +1 1.802430 1.789186 2.488864 Rho 0.3288909E-01 |GRAD(Rho)| 0.2914301E-16 GRAD(Rho)x -0.2252219E-16 GRAD(Rho)y -0.2322318E-17 GRAD(Rho)z 0.1834865E-16 Laplacian 0.1366778E+00 (-1/4)Del**2(Rho)) -0.3416945E-01 Diamond 0.2705821E-01 Metallicity 0.1702165E+01 Ellipticity -0.7760364E+01 Gb(Abramov) 0.3247331E-01 Vb(Abramov) -0.3077716E-01 Hb(Abramov) 0.1696145E-02 Ex_ueg -0.7782531E-02 Ec_ueg -0.1493570E-02 Delta_ex -0.9225726E-02 Delta_ec 0.2450113E-02 Delta_et -0.2308956E-01 Pxc 0.5210690E+01 Qxc -0.3765429E+01 3,+1 94 3 -1 1.192112 -1.290444 -1.626383 Rho 0.1598021E+00 |GRAD(Rho)| 0.3941456E-12 GRAD(Rho)x 0.2686540E-13 GRAD(Rho)y -0.3441100E-12 GRAD(Rho)z 0.1903085E-12 Laplacian 0.6749471E+00 (-1/4)Del**2(Rho)) -0.1687368E+00 Diamond 0.1485253E+01 Metallicity 0.4804492E+01 Ellipticity 0.1725806E-01 Gb(Abramov) 0.2476069E+00 Vb(Abramov) -0.3264771E+00 Hb(Abramov) -0.7887014E-01 Ex_ueg -0.6404643E-01 Ec_ueg -0.9073912E-02 Delta_ex -0.7371078E-01 Delta_ec 0.1700944E-01 Delta_et -0.2287414E+00 Pxc 0.7058304E+01 Qxc -0.4333521E+01 3,-1 95 3 +3 1.722612 -0.737036 1.321726 Rho 0.3860504E-02 |GRAD(Rho)| 0.1259969E-17 GRAD(Rho)x -0.6460496E-18 GRAD(Rho)y 0.9145731E-18 GRAD(Rho)z -0.5776650E-18 Laplacian 0.1582301E-01 (-1/4)Del**2(Rho)) -0.3955752E-02 Diamond 0.1361286E-03 Metallicity 0.4137432E+00 Ellipticity -0.2698289E+00 Gb(Abramov) 0.2909945E-02 Vb(Abramov) -0.1864139E-02 Hb(Abramov) 0.1045806E-02 Ex_ueg -0.4472775E-03 Ec_ueg -0.9821013E-04 Delta_ex -0.5858444E-03 Delta_ec 0.2066874E-03 Delta_et -0.1158681E-02 Pxc 0.4554291E+01 Qxc -0.2834446E+01 3,+3 96 3 -1 1.695331 -0.439708 3.286245 Rho 0.1359242E+00 |GRAD(Rho)| 0.3433227E-15 GRAD(Rho)x -0.3271580E-15 GRAD(Rho)y -0.9597900E-16 GRAD(Rho)z -0.4032554E-16 Laplacian 0.5736901E+00 (-1/4)Del**2(Rho)) -0.1434225E+00 Diamond 0.1043049E+01 Metallicity 0.4316156E+01 Ellipticity 0.3042973E-01 Gb(Abramov) 0.1987873E+00 Vb(Abramov) -0.2541522E+00 Hb(Abramov) -0.5536483E-01 Ex_ueg -0.5161558E-01 Ec_ueg -0.7548643E-02 Delta_ex -0.6026049E-01 Delta_ec 0.1511924E-01 Delta_et -0.1987798E+00 Pxc 0.6837729E+01 Qxc -0.3985682E+01 3,-1 97 3 +1 2.478786 1.600482 1.092633 Rho 0.1915991E-01 |GRAD(Rho)| 0.3296983E-16 GRAD(Rho)x 0.7046563E-17 GRAD(Rho)y 0.3192661E-16 GRAD(Rho)z 0.4248183E-17 Laplacian 0.6585004E-01 (-1/4)Del**2(Rho)) -0.1646251E-01 Diamond 0.4244145E-02 Metallicity 0.1435642E+01 Ellipticity -0.1748211E+01 Gb(Abramov) 0.1491405E-01 Vb(Abramov) -0.1336559E-01 Hb(Abramov) 0.1548458E-02 Ex_ueg -0.3786544E-02 Ec_ueg -0.7994272E-03 Delta_ex -0.3549175E-02 Delta_ec 0.6391982E-03 Delta_et -0.5469109E-02 Pxc 0.4736571E+01 Qxc -0.5552542E+01 3,+1 98 3 -1 1.396029 3.556729 1.148517 Rho 0.1529034E+00 |GRAD(Rho)| 0.4834549E-15 GRAD(Rho)x 0.4552023E-15 GRAD(Rho)y -0.2793176E-16 GRAD(Rho)z 0.1604348E-15 Laplacian 0.6569603E+00 (-1/4)Del**2(Rho)) -0.1642401E+00 Diamond 0.1356120E+01 Metallicity 0.4586020E+01 Ellipticity 0.2349211E-01 Gb(Abramov) 0.2350281E+00 Vb(Abramov) -0.3058161E+00 Hb(Abramov) -0.7078801E-01 Ex_ueg -0.6038669E-01 Ec_ueg -0.8629631E-02 Delta_ex -0.7082463E-01 Delta_ec 0.1648135E-01 Delta_et -0.2197224E+00 Pxc 0.6997598E+01 Qxc -0.4297260E+01 3,-1 99 3 -1 1.787334 -2.688145 -1.640344 Rho 0.2549940E+00 |GRAD(Rho)| 0.4958572E-15 GRAD(Rho)x -0.3812055E-15 GRAD(Rho)y 0.7882150E-16 GRAD(Rho)z 0.3071545E-15 Laplacian 0.9127516E+00 (-1/4)Del**2(Rho)) -0.2281879E+00 Diamond 0.3467543E+01 Metallicity 0.7741237E+01 Ellipticity 0.1186578E-01 Gb(Abramov) 0.4465347E+00 Vb(Abramov) -0.6648815E+00 Hb(Abramov) -0.2183468E+00 Ex_ueg -0.1194240E+00 Ec_ueg -0.1548176E-01 Delta_ex -0.1120202E+00 Delta_ec 0.1975579E-01 Delta_et -0.2738721E+00 Pxc 0.7713853E+01 Qxc -0.5670247E+01 3,-1 100 3 -1 1.452005 -2.648940 -0.143167 Rho 0.1054427E+00 |GRAD(Rho)| 0.1303875E-15 GRAD(Rho)x 0.1302398E-16 GRAD(Rho)y 0.7756450E-16 GRAD(Rho)z -0.1039953E-15 Laplacian 0.4201770E+00 (-1/4)Del**2(Rho)) -0.1050442E+00 Diamond 0.5644606E+00 Metallicity 0.3859594E+01 Ellipticity 0.2190692E-01 Gb(Abramov) 0.1376009E+00 Vb(Abramov) -0.1701575E+00 Hb(Abramov) -0.3255661E-01 Ex_ueg -0.3679089E-01 Ec_ueg -0.5655914E-02 Delta_ex -0.4157545E-01 Delta_ec 0.1178971E-01 Delta_et -0.1482563E+00 Pxc 0.6504854E+01 Qxc -0.3526417E+01 3,-1 101 3 -1 2.049083 -1.521377 -0.584603 Rho 0.1018508E+00 |GRAD(Rho)| 0.2206281E-15 GRAD(Rho)x 0.2139063E-15 GRAD(Rho)y -0.2410995E-16 GRAD(Rho)z 0.4836897E-16 Laplacian 0.4311048E+00 (-1/4)Del**2(Rho)) -0.1077762E+00 Diamond 0.5553195E+00 Metallicity 0.3550624E+01 Ellipticity 0.4218807E-01 Gb(Abramov) 0.1356296E+00 Vb(Abramov) -0.1634830E+00 Hb(Abramov) -0.2785338E-01 Ex_ueg -0.3512943E-01 Ec_ueg -0.5437305E-02 Delta_ex -0.4231171E-01 Delta_ec 0.1218582E-01 Delta_et -0.1521904E+00 Pxc 0.6460818E+01 Qxc -0.3472207E+01 3,-1 102 3 -1 1.644338 2.243066 1.680026 Rho 0.5193664E-01 |GRAD(Rho)| 0.2283945E-15 GRAD(Rho)x -0.1640224E-15 GRAD(Rho)y -0.5060937E-16 GRAD(Rho)z -0.1506631E-15 Laplacian 0.2047983E+00 (-1/4)Del**2(Rho)) -0.5119957E-01 Diamond 0.1065086E+00 Metallicity 0.2432633E+01 Ellipticity 0.3403855E-01 Gb(Abramov) 0.5489134E-01 Vb(Abramov) -0.5858311E-01 Hb(Abramov) -0.3691769E-02 Ex_ueg -0.1431144E-01 Ec_ueg -0.2522200E-02 Delta_ex -0.1690448E-01 Delta_ec 0.5894618E-02 Delta_et -0.6271010E-01 Pxc 0.5674190E+01 Qxc -0.2867781E+01 3,-1 103 3 -1 1.879510 1.377592 -1.751887 Rho 0.1731779E+00 |GRAD(Rho)| 0.5640839E-13 GRAD(Rho)x -0.3972425E-13 GRAD(Rho)y 0.2368680E-14 GRAD(Rho)z -0.3997849E-13 Laplacian 0.7257573E+00 (-1/4)Del**2(Rho)) -0.1814393E+00 Diamond 0.1742765E+01 Metallicity 0.5108685E+01 Ellipticity 0.2498682E-01 Gb(Abramov) 0.2754456E+00 Vb(Abramov) -0.3694519E+00 Hb(Abramov) -0.9400629E-01 Ex_ueg -0.7129214E-01 Ec_ueg -0.9943392E-02 Delta_ex -0.8072743E-01 Delta_ec 0.1768106E-01 Delta_et -0.2394702E+00 Pxc 0.7169801E+01 Qxc -0.4565757E+01 3,-1 104 3 -1 2.228936 1.508324 3.480892 Rho 0.1273794E+00 |GRAD(Rho)| 0.1531062E-15 GRAD(Rho)x 0.9583331E-17 GRAD(Rho)y -0.1496063E-15 GRAD(Rho)z 0.3110644E-16 Laplacian 0.4826663E+00 (-1/4)Del**2(Rho)) -0.1206666E+00 Diamond 0.8181601E+00 Metallicity 0.4603960E+01 Ellipticity 0.1889891E-01 Gb(Abramov) 0.1730351E+00 Vb(Abramov) -0.2254035E+00 Hb(Abramov) -0.5236849E-01 Ex_ueg -0.4733518E-01 Ec_ueg -0.7011611E-02 Delta_ex -0.4999304E-01 Delta_ec 0.1306152E-01 Delta_et -0.1701688E+00 Pxc 0.6750970E+01 Qxc -0.3827505E+01 3,-1 105 3 -1 3.473795 1.674617 0.630108 Rho 0.8402664E-01 |GRAD(Rho)| 0.1060190E-15 GRAD(Rho)x -0.1078011E-16 GRAD(Rho)y -0.7234339E-16 GRAD(Rho)z -0.7674796E-16 Laplacian 0.3356195E+00 (-1/4)Del**2(Rho)) -0.8390488E-01 Diamond 0.3360193E+00 Metallicity 0.3309743E+01 Ellipticity 0.2078874E-01 Gb(Abramov) 0.1022205E+00 Vb(Abramov) -0.1205362E+00 Hb(Abramov) -0.1831564E-01 Ex_ueg -0.2718156E-01 Ec_ueg -0.4368075E-02 Delta_ex -0.3137485E-01 Delta_ec 0.9629384E-02 Delta_et -0.1152713E+00 Pxc 0.6222779E+01 Qxc -0.3258240E+01 3,-1 106 3 -1 2.969628 1.032583 -0.448638 Rho 0.1135146E+00 |GRAD(Rho)| 0.1538343E-15 GRAD(Rho)x 0.9271284E-16 GRAD(Rho)y 0.5513168E-16 GRAD(Rho)z -0.1096806E-15 Laplacian 0.4714409E+00 (-1/4)Del**2(Rho)) -0.1178602E+00 Diamond 0.6843957E+00 Metallicity 0.3889902E+01 Ellipticity 0.2969420E-01 Gb(Abramov) 0.1549843E+00 Vb(Abramov) -0.1921083E+00 Hb(Abramov) -0.3712404E-01 Ex_ueg -0.4059326E-01 Ec_ueg -0.6150750E-02 Delta_ex -0.4735000E-01 Delta_ec 0.1280994E-01 Delta_et -0.1630632E+00 Pxc 0.6599725E+01 Qxc -0.3696347E+01 3,-1 107 3 +1 2.461604 0.783951 1.427244 Rho 0.2478923E-01 |GRAD(Rho)| 0.3545809E-14 GRAD(Rho)x 0.1483869E-14 GRAD(Rho)y -0.7656283E-15 GRAD(Rho)z -0.3128051E-14 Laplacian 0.9459348E-01 (-1/4)Del**2(Rho)) -0.2364837E-01 Diamond 0.1055941E-01 Metallicity 0.1535290E+01 Ellipticity -0.2357181E+01 Gb(Abramov) 0.2181676E-01 Vb(Abramov) -0.1998516E-01 Hb(Abramov) 0.1831605E-02 Ex_ueg -0.5338295E-02 Ec_ueg -0.1078108E-02 Delta_ex -0.5686595E-02 Delta_ec 0.1277874E-02 Delta_et -0.1133454E-01 Pxc 0.4951538E+01 Qxc -0.4450043E+01 3,+1 108 3 -1 4.353718 0.535239 0.081707 Rho 0.2470702E+00 |GRAD(Rho)| 0.6579558E-10 GRAD(Rho)x -0.6257359E-10 GRAD(Rho)y 0.4479884E-11 GRAD(Rho)z 0.1983770E-10 Laplacian 0.8562769E+00 (-1/4)Del**2(Rho)) -0.2140692E+00 Diamond 0.3171664E+01 Metallicity 0.7828876E+01 Ellipticity 0.2761305E-02 Gb(Abramov) 0.4220330E+00 Vb(Abramov) -0.6299969E+00 Hb(Abramov) -0.2079638E+00 Ex_ueg -0.1145017E+00 Ec_ueg -0.1492922E-01 Delta_ex -0.1044265E+00 Delta_ec 0.1907757E-01 Delta_et -0.2659772E+00 Pxc 0.7669640E+01 Qxc -0.5473783E+01 3,-1 109 3 -1 3.496603 0.447672 1.341839 Rho 0.1569651E+00 |GRAD(Rho)| 0.4633738E-12 GRAD(Rho)x 0.5151204E-13 GRAD(Rho)y 0.2223280E-13 GRAD(Rho)z -0.4599646E-12 Laplacian 0.5995215E+00 (-1/4)Del**2(Rho)) -0.1498804E+00 Diamond 0.1280220E+01 Metallicity 0.5249851E+01 Ellipticity 0.4338708E-01 Gb(Abramov) 0.2310619E+00 Vb(Abramov) -0.3122434E+00 Hb(Abramov) -0.8118149E-01 Ex_ueg -0.6253492E-01 Ec_ueg -0.8890863E-02 Delta_ex -0.6508144E-01 Delta_ec 0.1499304E-01 Delta_et -0.2007005E+00 Pxc 0.7033617E+01 Qxc -0.4340777E+01 3,-1 110 3 -1 -2.915609 0.904830 -2.710887 Rho 0.2551348E+00 |GRAD(Rho)| 0.3398395E-10 GRAD(Rho)x -0.2605991E-10 GRAD(Rho)y -0.2699248E-11 GRAD(Rho)z -0.2164496E-10 Laplacian 0.9393808E+00 (-1/4)Del**2(Rho)) -0.2348452E+00 Diamond 0.3542429E+01 Metallicity 0.7528716E+01 Ellipticity 0.7069786E-02 Gb(Abramov) 0.4512439E+00 Vb(Abramov) -0.6676427E+00 Hb(Abramov) -0.2163987E+00 Ex_ueg -0.1195119E+00 Ec_ueg -0.1549161E-01 Delta_ex -0.1151645E+00 Delta_ec 0.2007775E-01 Delta_et -0.2771381E+00 Pxc 0.7714625E+01 Qxc -0.5735928E+01 3,-1 111 3 -1 -2.264549 0.148549 -1.559557 Rho 0.1635555E+00 |GRAD(Rho)| 0.1200613E-13 GRAD(Rho)x 0.3368243E-15 GRAD(Rho)y 0.1167079E-13 GRAD(Rho)z -0.2797594E-14 Laplacian 0.7028635E+00 (-1/4)Del**2(Rho)) -0.1757159E+00 Diamond 0.1560522E+01 Metallicity 0.4795687E+01 Ellipticity 0.2899173E-01 Gb(Abramov) 0.2575903E+00 Vb(Abramov) -0.3394648E+00 Hb(Abramov) -0.8187443E-01 Ex_ueg -0.6606001E-01 Ec_ueg -0.9316835E-02 Delta_ex -0.7693707E-01 Delta_ec 0.1713549E-01 Delta_et -0.2298977E+00 Pxc 0.7090392E+01 Qxc -0.4489925E+01 3,-1 112 3 -1 -2.311152 4.352856 0.988277 Rho 0.3306576E+00 |GRAD(Rho)| 0.2114310E-13 GRAD(Rho)x 0.1140679E-13 GRAD(Rho)y -0.3535941E-14 GRAD(Rho)z 0.1744743E-13 Laplacian -0.1783425E+01 (-1/4)Del**2(Rho)) 0.4458563E+00 Diamond 0.6362454E+01 Metallicity -0.6109266E+01 Ellipticity 0.3816490E-02 Gb(Abramov) 0.1567383E+00 Vb(Abramov) -0.7593328E+00 Hb(Abramov) -0.6025946E+00 Ex_ueg -0.1688715E+00 Ec_ueg -0.2093193E-01 Delta_ex 0.1803131E+00 Delta_ec 0.6147884E-01 Delta_et -0.1481896E+01 Pxc 0.8067652E+01 Qxc 0.2932929E+01 3,-1 113 3 -1 -1.336151 1.194300 -1.255622 Rho 0.4920140E-01 |GRAD(Rho)| 0.1839386E-15 GRAD(Rho)x -0.1434107E-15 GRAD(Rho)y -0.3070357E-16 GRAD(Rho)z -0.1110138E-15 Laplacian 0.1926505E+00 (-1/4)Del**2(Rho)) -0.4816264E-01 Diamond 0.9259545E-01 Metallicity 0.2363045E+01 Ellipticity 0.3914083E-01 Gb(Abramov) 0.5107684E-01 Vb(Abramov) -0.5399104E-01 Hb(Abramov) -0.2914202E-02 Ex_ueg -0.1331542E-01 Ec_ueg -0.2370778E-02 Delta_ex -0.1566352E-01 Delta_ec 0.5508981E-02 Delta_et -0.5778427E-01 Pxc 0.5616479E+01 Qxc -0.2843270E+01 3,-1 114 3 -1 -1.556066 -2.652945 0.904013 Rho 0.1101108E+00 |GRAD(Rho)| 0.8311755E-16 GRAD(Rho)x -0.9114075E-17 GRAD(Rho)y 0.1690678E-16 GRAD(Rho)z -0.8086793E-16 Laplacian 0.4245314E+00 (-1/4)Del**2(Rho)) -0.1061329E+00 Diamond 0.6062575E+00 Metallicity 0.4106010E+01 Ellipticity 0.2505809E-01 Gb(Abramov) 0.1433857E+00 Vb(Abramov) -0.1806385E+00 Hb(Abramov) -0.3725281E-01 Ex_ueg -0.3897850E-01 Ec_ueg -0.5941498E-02 Delta_ex -0.4251571E-01 Delta_ec 0.1194175E-01 Delta_et -0.1516269E+00 Pxc 0.6560382E+01 Qxc -0.3560257E+01 3,-1 115 3 -1 -0.106915 3.359726 -1.417885 Rho 0.1234849E+00 |GRAD(Rho)| 0.1605555E-15 GRAD(Rho)x 0.1311885E-15 GRAD(Rho)y -0.5726282E-16 GRAD(Rho)z -0.7272286E-16 Laplacian 0.4957011E+00 (-1/4)Del**2(Rho)) -0.1239253E+00 Diamond 0.8017079E+00 Metallicity 0.4256801E+01 Ellipticity 0.3005746E-01 Gb(Abramov) 0.1705377E+00 Vb(Abramov) -0.2171501E+00 Hb(Abramov) -0.4661244E-01 Ex_ueg -0.4541546E-01 Ec_ueg -0.6768462E-02 Delta_ex -0.5086393E-01 Delta_ec 0.1333302E-01 Delta_et -0.1724766E+00 Pxc 0.6709864E+01 Qxc -0.3814885E+01 3,-1 116 3 -1 1.014326 -1.964379 2.612863 Rho 0.1410447E+00 |GRAD(Rho)| 0.1649305E-12 GRAD(Rho)x -0.6399721E-13 GRAD(Rho)y -0.1370057E-12 GRAD(Rho)z -0.6584723E-13 Laplacian 0.6034700E+00 (-1/4)Del**2(Rho)) -0.1508675E+00 Diamond 0.1120743E+01 Metallicity 0.4364007E+01 Ellipticity 0.1558449E-01 Gb(Abramov) 0.2103095E+00 Vb(Abramov) -0.2697515E+00 Hb(Abramov) -0.5944197E-01 Ex_ueg -0.5422432E-01 Ec_ueg -0.7872734E-02 Delta_ex -0.6367520E-01 Delta_ec 0.1525519E-01 Delta_et -0.2006692E+00 Pxc 0.6887610E+01 Qxc -0.4174003E+01 3,-1 117 3 -1 1.611043 0.833323 2.552404 Rho 0.6127151E-01 |GRAD(Rho)| 0.6756886E-13 GRAD(Rho)x -0.2025720E-14 GRAD(Rho)y -0.6346067E-13 GRAD(Rho)z 0.2311257E-13 Laplacian 0.2375888E+00 (-1/4)Del**2(Rho)) -0.5939721E-01 Diamond 0.1559631E+00 Metallicity 0.2761964E+01 Ellipticity 0.2796002E-01 Gb(Abramov) 0.6694030E-01 Vb(Abramov) -0.7448340E-01 Hb(Abramov) -0.7543094E-02 Ex_ueg -0.1784007E-01 Ec_ueg -0.3046791E-02 Delta_ex -0.2049878E-01 Delta_ec 0.6902844E-02 Delta_et -0.7660923E-01 Pxc 0.5855362E+01 Qxc -0.2969614E+01 3,-1 118 3 -1 1.588142 1.437079 -3.234236 Rho 0.2585265E+00 |GRAD(Rho)| 0.1124042E-15 GRAD(Rho)x 0.8304989E-16 GRAD(Rho)y -0.3731011E-16 GRAD(Rho)z 0.6591949E-16 Laplacian 0.9216561E+00 (-1/4)Del**2(Rho)) -0.2304140E+00 Diamond 0.3561394E+01 Metallicity 0.7844273E+01 Ellipticity 0.4108994E-02 Gb(Abramov) 0.4548478E+00 Vb(Abramov) -0.6792815E+00 Hb(Abramov) -0.2244338E+00 Ex_ueg -0.1216350E+00 Ec_ueg -0.1572919E-01 Delta_ex -0.1135308E+00 Delta_ec 0.1987751E-01 Delta_et -0.2756765E+00 Pxc 0.7733073E+01 Qxc -0.5711522E+01 3,-1 119 3 -1 2.838859 0.384135 2.846123 Rho 0.1165139E+00 |GRAD(Rho)| 0.2024802E-15 GRAD(Rho)x -0.1413596E-15 GRAD(Rho)y -0.1640872E-16 GRAD(Rho)z 0.1440363E-15 Laplacian 0.4662154E+00 (-1/4)Del**2(Rho)) -0.1165538E+00 Diamond 0.7036932E+00 Metallicity 0.4108241E+01 Ellipticity 0.2807488E-01 Gb(Abramov) 0.1575078E+00 Vb(Abramov) -0.1984617E+00 Hb(Abramov) -0.4095393E-01 Ex_ueg -0.4202960E-01 Ec_ueg -0.6335832E-02 Delta_ex -0.4718959E-01 Delta_ec 0.1272435E-01 Delta_et -0.1629457E+00 Pxc 0.6633634E+01 Qxc -0.3708605E+01 3,-1 120 3 -1 2.624462 0.259423 4.311644 Rho 0.2602961E+00 |GRAD(Rho)| 0.4364417E-15 GRAD(Rho)x -0.3415237E-16 GRAD(Rho)y 0.9318718E-16 GRAD(Rho)z -0.4250073E-15 Laplacian 0.9797663E+00 (-1/4)Del**2(Rho)) -0.2449416E+00 Diamond 0.3794002E+01 Metallicity 0.7463402E+01 Ellipticity 0.1043003E-02 Gb(Abramov) 0.4679773E+00 Vb(Abramov) -0.6910130E+00 Hb(Abramov) -0.2230357E+00 Ex_ueg -0.1227464E+00 Ec_ueg -0.1585340E-01 Delta_ex -0.1207954E+00 Delta_ec 0.2088869E-01 Delta_et -0.2887546E+00 Pxc 0.7742590E+01 Qxc -0.5782813E+01 3,-1 121 3 -1 2.329926 0.899386 0.997231 Rho 0.2731622E-01 |GRAD(Rho)| 0.5671716E-16 GRAD(Rho)x 0.4967276E-16 GRAD(Rho)y -0.4661778E-17 GRAD(Rho)z -0.2697631E-16 Laplacian 0.1044137E+00 (-1/4)Del**2(Rho)) -0.2610343E-01 Diamond 0.2206287E-01 Metallicity 0.1635147E+01 Ellipticity 0.2588233E+00 Gb(Abramov) 0.2451611E-01 Vb(Abramov) -0.2292879E-01 Hb(Abramov) 0.1587319E-02 Ex_ueg -0.6075928E-02 Ec_ueg -0.1206025E-02 Delta_ex -0.7290184E-02 Delta_ec 0.2914931E-02 Delta_et -0.2610017E-01 Pxc 0.5037979E+01 Qxc -0.2500980E+01 3,-1 122 3 -1 2.446570 4.207955 2.029995 Rho 0.2555878E+00 |GRAD(Rho)| 0.3507277E-10 GRAD(Rho)x 0.1110591E-10 GRAD(Rho)y 0.3206299E-10 GRAD(Rho)z 0.8872582E-11 Laplacian 0.9435424E+00 (-1/4)Del**2(Rho)) -0.2358856E+00 Diamond 0.3566347E+01 Metallicity 0.7517704E+01 Ellipticity 0.3414753E-02 Gb(Abramov) 0.4528101E+00 Vb(Abramov) -0.6697346E+00 Hb(Abramov) -0.2169245E+00 Ex_ueg -0.1197950E+00 Ec_ueg -0.1552330E-01 Delta_ex -0.1157318E+00 Delta_ec 0.2016103E-01 Delta_et -0.2783184E+00 Pxc 0.7717105E+01 Qxc -0.5740372E+01 3,-1 123 3 -1 3.074376 -0.237209 0.081817 Rho 0.1745270E+00 |GRAD(Rho)| 0.5955649E-15 GRAD(Rho)x 0.2649384E-15 GRAD(Rho)y 0.4874573E-15 GRAD(Rho)z 0.2165423E-15 Laplacian 0.7320719E+00 (-1/4)Del**2(Rho)) -0.1830180E+00 Diamond 0.1747408E+01 Metallicity 0.5130551E+01 Ellipticity 0.3369495E-01 Gb(Abramov) 0.2785091E+00 Vb(Abramov) -0.3740003E+00 Hb(Abramov) -0.9549117E-01 Ex_ueg -0.7203364E-01 Ec_ueg -0.1003167E-01 Delta_ex -0.8136882E-01 Delta_ec 0.1740674E-01 Delta_et -0.2348316E+00 Pxc 0.7180621E+01 Qxc -0.4674558E+01 3,-1 124 3 -1 -2.610783 -2.793657 -0.240022 Rho 0.2464165E+00 |GRAD(Rho)| 0.1413804E-14 GRAD(Rho)x 0.8360283E-15 GRAD(Rho)y 0.1093201E-14 GRAD(Rho)z 0.3237428E-15 Laplacian 0.9084423E+00 (-1/4)Del**2(Rho)) -0.2271106E+00 Diamond 0.3299046E+01 Metallicity 0.7346809E+01 Ellipticity 0.2781507E-01 Gb(Abramov) 0.4294967E+00 Vb(Abramov) -0.6318828E+00 Hb(Abramov) -0.2023861E+00 Ex_ueg -0.1140980E+00 Ec_ueg -0.1488379E-01 Delta_ex -0.1104283E+00 Delta_ec 0.1974999E-01 Delta_et -0.2730569E+00 Pxc 0.7665923E+01 Qxc -0.5591310E+01 3,-1 125 3 -1 2.261260 2.849261 2.658277 Rho 0.1642208E+00 |GRAD(Rho)| 0.7960071E-09 GRAD(Rho)x 0.8742157E-10 GRAD(Rho)y -0.4003574E-09 GRAD(Rho)z 0.6824212E-09 Laplacian 0.6338687E+00 (-1/4)Del**2(Rho)) -0.1584672E+00 Diamond 0.1442901E+01 Metallicity 0.5353783E+01 Ellipticity 0.5588077E-01 Gb(Abramov) 0.2470446E+00 Vb(Abramov) -0.3356220E+00 Hb(Abramov) -0.8857743E-01 Ex_ueg -0.6641853E-01 Ec_ueg -0.9359980E-02 Delta_ex -0.6970830E-01 Delta_ec 0.1588942E-01 Delta_et -0.2144914E+00 Pxc 0.7096012E+01 Qxc -0.4387088E+01 3,-1 126 3 -1 0.402386 0.777010 5.218767 Rho 0.3304849E+00 |GRAD(Rho)| 0.3164567E-15 GRAD(Rho)x 0.1253934E-15 GRAD(Rho)y 0.1240590E-15 GRAD(Rho)z 0.2627369E-15 Laplacian -0.1788836E+01 (-1/4)Del**2(Rho)) 0.4472090E+00 Diamond 0.6375148E+01 Metallicity -0.6085486E+01 Ellipticity 0.3643551E-02 Gb(Abramov) 0.1554414E+00 Vb(Abramov) -0.7580918E+00 Hb(Abramov) -0.6026504E+00 Ex_ueg -0.1687539E+00 Ec_ueg -0.2091912E-01 Delta_ex 0.1808323E+00 Delta_ec 0.6164902E-01 Delta_et -0.1485741E+01 Pxc 0.8066969E+01 Qxc 0.2933255E+01 3,-1 127 3 -1 2.884537 2.975944 1.291877 Rho 0.2065566E+00 |GRAD(Rho)| 0.2297095E-14 GRAD(Rho)x -0.1771424E-14 GRAD(Rho)y 0.7213468E-15 GRAD(Rho)z 0.1272149E-14 Laplacian 0.7623241E+00 (-1/4)Del**2(Rho)) -0.1905810E+00 Diamond 0.2294638E+01 Metallicity 0.6524372E+01 Ellipticity 0.5422364E-01 Gb(Abramov) 0.3342909E+00 Vb(Abramov) -0.4780009E+00 Hb(Abramov) -0.1437099E+00 Ex_ueg -0.9017868E-01 Ec_ueg -0.1215799E-01 Delta_ex -0.8887908E-01 Delta_ec 0.1808929E-01 Delta_et -0.2504209E+00 Pxc 0.7417239E+01 Qxc -0.4913353E+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 78 116 89 73 88 124 77 59 80 70 56 115 121 108 123 106 109 105 60 49 48 63 114 118 83 92 103 82 87 122 102 98 125 127 117 91 96 104 119 120 86 99 94 101 81 100 113 111 110 69 62 79 68 53 47 66 76 90 126 112 1 1 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 13 14 14 14 14 15 16 17 23 13 24 33 39 41 5 15 23 25 26 34 40 16 21 22 27 35 38 13 18 28 29 39 8 15 20 27 31 40 9 16 25 32 38 16 17 24 32 35 37 13 19 20 22 29 33 15 18 30 31 34 36 17 23 28 36 36 36 43 42 2.430644 1.906039 1.822755 1.855606 1.709358 1.734199 2.304437 1.896080 1.950736 1.712065 2.004867 2.001309 2.631453 1.706575 1.825862 1.998684 1.882112 2.128214 2.298960 1.986573 1.732427 2.288603 2.044405 1.716207 2.538339 1.948150 1.854288 2.075904 1.895962 1.719526 2.360309 1.898772 1.888127 1.799261 2.299311 1.892955 1.946570 1.991513 2.024190 1.712412 2.542516 1.721289 1.883313 2.063155 1.798558 2.058169 2.387706 1.872222 1.720269 1.817409 1.881456 1.759018 3.077313 3.032632 3.073496 1.633364 1.760470 1.760141 0.980463 0.980258 2.432412 1.906243 1.823096 1.856280 1.709394 1.734220 2.305922 1.897220 1.950984 1.712092 2.005812 2.002080 2.632846 1.706589 1.826339 1.999187 1.882859 2.129569 2.300034 1.986794 1.732439 2.289233 2.045288 1.716216 2.539583 1.948452 1.854782 2.076925 1.896599 1.719544 2.362197 1.898992 1.888697 1.799547 2.300773 1.894126 1.946788 1.992389 2.024922 1.712443 2.543865 1.721302 1.883697 2.063394 1.798956 2.059008 2.389360 1.872359 1.720284 1.817793 1.882000 1.759067 3.095689 3.049747 3.128875 1.633364 1.760531 1.760200 0.980707 0.980502 28 26 24 26 24 23 29 27 25 23 28 25 29 22 26 24 25 27 29 26 23 30 25 22 29 26 22 25 25 23 27 25 27 24 28 25 25 24 25 23 29 22 25 24 25 26 27 25 21 24 27 25 35 34 35 20 26 24 21 21 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 Mo O W Mo W W W O O W W W O O O O O O O O O O O O O O O O O O O O O O O As O O O O O H H 2.4374 -0.7419 2.5732 2.3887 2.3930 2.5392 2.5624 -0.7018 -0.7076 2.5536 2.4813 2.5771 -1.0925 -0.8066 -1.1132 -1.1088 -0.6755 -0.9989 -0.7168 -0.9567 -0.6269 -0.8860 -0.6816 -0.9553 -0.9854 -0.6819 -0.9221 -0.7053 -0.8850 -0.7138 -0.9075 -0.9396 -0.8776 -0.9415 -0.9084 2.1348 -0.6787 -0.8684 -0.9010 -0.9505 -0.6271 0.3127 0.3104 1.9286 1.9721 2.0969 1.9604 2.1315 2.0836 2.0647 1.9811 1.9798 2.1012 2.1003 2.0650 1.9300 1.9743 1.9259 1.9265 1.8847 1.9288 1.9778 1.9351 1.9935 1.9500 1.8841 1.9351 1.9294 1.9824 1.9401 1.9720 1.9599 1.9790 1.9574 1.9511 1.9628 1.9501 1.9542 0.8876 1.9828 1.9611 1.9556 1.9490 1.9922 0.5883 0.5911 6.0620 4.7329 6.0911 6.0509 6.0997 6.0763 6.0764 4.6804 4.6879 6.0978 6.0833 6.0702 5.1291 4.7952 5.1539 5.1497 4.7577 5.0414 4.6997 4.9895 4.5954 4.9058 4.7643 4.9945 5.0278 4.6580 4.9509 4.6950 4.8913 4.6951 4.9112 4.9530 4.8784 4.9562 4.9235 1.4119 4.6544 4.8690 4.9124 4.9685 4.5975 0.0990 0.0985 3.5720 0.0369 3.2099 3.6000 3.3487 3.2724 3.2693 0.0402 0.0399 3.2185 3.3070 3.2603 0.0334 0.0371 0.0334 0.0326 0.0332 0.0287 0.0393 0.0321 0.0379 0.0302 0.0332 0.0257 0.0282 0.0415 0.0310 0.0382 0.0338 0.0397 0.0389 0.0355 0.0365 0.0352 0.0307 10.5657 0.0415 0.0383 0.0330 0.0330 0.0374 0.0000 0.0000 0.0000 0.0000 14.0289 0.0000 14.0271 14.0285 14.0272 0.0000 0.0000 14.0289 14.0281 14.0274 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 Mo O W Mo W W W O O W W W O O O O O O O O O O O O O O O O O O O O O O O As O O O O O H H 3.141763 -0.775151 2.551254 3.168505 2.470992 2.520185 2.490840 -0.718575 -0.725944 2.549708 2.499540 2.490414 -1.141829 -0.931767 -1.110849 -1.130446 -0.519660 -0.958156 -0.737950 -0.929517 -0.888885 -1.055707 -0.525768 -1.084740 -0.947132 -0.693812 -1.021042 -0.761110 -0.883785 -0.733518 -0.866380 -0.892315 -1.020510 -0.895064 -1.037611 2.268397 -0.690476 -0.927175 -1.036374 -0.908432 -0.894030 0.144724 0.147387 2.360064 -0.646612 1.966354 2.371133 1.943851 1.962304 1.965424 -0.583796 -0.587332 1.976933 1.960548 1.964334 -0.866783 -0.774890 -0.808062 -0.843789 -0.701590 -0.710613 -0.596720 -0.692289 -0.623506 -0.809907 -0.710869 -0.827217 -0.692521 -0.559951 -0.790407 -0.648988 -0.726972 -0.598038 -0.709941 -0.707394 -0.792403 -0.713491 -0.818014 1.706595 -0.547980 -0.769382 -0.825866 -0.721445 -0.631047 0.428644 0.431632 2.413094 -0.620579 2.085836 2.437747 2.014485 2.045271 2.080561 -0.553835 -0.577416 2.134869 2.037597 2.089654 -0.893156 -0.753690 -0.847816 -0.868487 -0.712688 -0.809632 -0.563453 -0.783759 -0.591023 -0.880582 -0.654700 -0.968874 -0.812837 -0.542269 -0.858022 -0.660411 -0.779100 -0.593577 -0.736282 -0.785170 -0.794170 -0.787333 -0.879063 1.720274 -0.536207 -0.792087 -0.864360 -0.777655 -0.598524 0.385157 0.432211 -1.34178847 6.05716248 7.41673954 9.66941772 -20.32068904 -30.45258634 -6.41992059 -3.86012923 8.30076882 24.18081827 -306.0978 317.6698 -72.2278 -284.4625 -2.7102 -347.8284 Jun10-2024 15:28:09 Nodes: 1 Procs: 1 Jun10-2024 15:28:12 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:16 Nodes: 1 Procs: 1 Jun10-2024 15:28:20 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun10-2024 15:28:27 Nodes: 1 Procs: 1 Jun10-2024 15:28:32 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Jun10-2024 15:28:39 Nodes: 1 Procs: 1 Jun10-2024 15:28:44 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun10-2024 15:28:52 Nodes: 1 Procs: 1 Jun10-2024 15:28:57 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun10-2024 15:29:32 Nodes: 1 Procs: 5 *** (NO TITLE) *** -1 -12.35382873 -12.55402686 -12.65575038 -12.69806461 -12.71953644 -12.73198753 -12.74040106 -12.74657824 -12.76771857 -12.77055429 -12.77379008 -12.77798238 -12.77887987 -12.77985446 -12.78023439 -12.78072830 -12.78100484 -12.78132128 -12.78154293 -12.78177939 -12.78190222 -12.78198369 -12.78203816 -12.78209668 -12.78214241 -12.78217920 -12.78221716 -12.78227400 -12.78232467 -12.78236535 -12.78238707 -12.78240032 -12.78241214 -12.78242902 -12.78243078 -12.78243504 -12.78243807 -12.78244200 -12.78245062 -12.78245674 -12.78246152 -12.78246238 -12.78246482 -12.78245630 -12.78245934 -12.78246021 GEOMETRY CONVERGED