ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar11-2024 12:47:53 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.31 0.03 0.37 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 Mar11-2024 12:47:53 Nodes: 1 Procs: 1 Mar11-2024 12:47:53 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar11-2024 12:47:53 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.68 0.02 0.74 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 Mar11-2024 12:47:53 Nodes: 1 Procs: 1 Mar11-2024 12:47:53 Nodes: 1 Procs: 1 0 Mar11-2024 12:47:53 Nodes: 1 Procs: 1 Mar11-2024 12:47:54 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar11-2024 12:47:54 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.64 0.02 0.69 1 2 3 4 5 1 2 3 4 1 2 3 2.000 2.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 3.000 0.000 0.000 -70.348 -4.706 1.094 14.838 117.594 -43.980 -0.956 23.495 177.742 -5.162 7.884 88.247 S S S S S P P P P D D D S P D S P S D S P D S P 1 1 1 2 2 3 2 4 3 3 5 4 2.00 6.00 3.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -70.3477 -43.9800 -5.1622 -4.7064 -0.9562 1.0935 7.8841 14.8384 23.4949 88.2471 117.5944 177.7416 1 V -0.0000 4.0000 6.0000 3.0000 0.0000 Mar11-2024 12:47:53 Nodes: 1 Procs: 1 Mar11-2024 12:47:53 Nodes: 1 Procs: 1 0 Mar11-2024 12:47:53 Nodes: 1 Procs: 1 Mar11-2024 12:47:54 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar11-2024 12:47:54 Nodes: 1 Procs: 1 Mar11-2024 12:47:55 Nodes: 1 Procs: 1 Vanadium (TZP, 2p frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar11-2024 12:47:56 Hydrogen (TZP) kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.42 0.02 0.47 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 Mar11-2024 12:47:53 Nodes: 1 Procs: 1 Mar11-2024 12:47:53 Nodes: 1 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3,-3 2 3 -3 -0.481989 3.124182 1.719117 Rho 0.1240650E+06 3,-3 3 3 -3 3.067987 -0.716837 1.938403 Rho 0.1240651E+06 3,-3 4 3 -3 -0.039999 -0.128726 -3.625690 Rho 0.1240649E+06 3,-3 5 3 -3 2.522623 2.537042 0.000000 Rho 0.1240650E+06 3,-3 6 3 -3 -0.039999 -0.128726 3.625690 Rho 0.1240649E+06 3,-3 7 3 -3 0.360691 -3.059276 1.892544 Rho 0.1240649E+06 3,-3 8 3 -3 3.067987 -0.716837 -1.938403 Rho 0.1240651E+06 3,-3 9 3 -3 -0.481989 3.124182 -1.719117 Rho 0.1240650E+06 3,-3 10 3 -3 0.083860 0.160586 -5.356479 Rho 0.3193311E+03 3,-3 11 3 -3 3.858256 3.673722 0.000000 Rho 0.3193413E+03 3,-3 12 3 -3 0.083860 0.160586 5.356479 Rho 0.3193311E+03 3,-3 13 3 -3 0.462251 -0.804157 -1.438151 Rho 0.3190453E+03 3,-3 14 3 -3 -1.876834 -0.089932 0.000000 Rho 0.3193004E+03 3,-3 15 3 -3 0.253011 1.611039 0.000000 Rho 0.3190513E+03 3,-3 16 3 -3 0.462251 -0.804157 1.438151 Rho 0.3190452E+03 3,-3 17 3 -3 -1.371553 -3.201442 1.669345 Rho 0.3193813E+03 3,-3 18 3 -3 0.092070 1.689352 -2.915915 Rho 0.3189689E+03 3,-3 19 3 -3 -1.765592 -0.293779 3.340212 Rho 0.3193904E+03 3,-3 20 3 -3 2.924974 1.378920 -1.348255 Rho 0.3191334E+03 3,-3 21 3 -3 -2.198961 2.157940 -1.597552 Rho 0.3187717E+03 3,-3 22 3 -3 3.219422 -0.807516 0.000000 Rho 0.3189478E+03 3,-3 23 3 -3 -2.198961 2.157940 1.597552 Rho 0.3187717E+03 3,-3 24 3 -3 0.830265 -3.184936 0.000000 Rho 0.3189482E+03 3,-3 25 3 -3 0.092070 1.689352 2.915915 Rho 0.3189689E+03 3,-3 26 3 -3 -1.371553 -3.201442 -1.669345 Rho 0.3193813E+03 3,-3 27 3 -3 2.924974 1.378920 1.348255 Rho 0.3191334E+03 3,-3 28 3 -3 -1.765592 -0.293779 -3.340212 Rho 0.3193904E+03 3,-3 29 3 -3 2.149271 -0.101362 -3.413851 Rho 0.3191271E+03 3,-3 30 3 -3 -0.965646 4.381132 -2.826853 Rho 0.3193819E+03 3,-3 31 3 -3 1.308538 3.569817 -1.348130 Rho 0.3190984E+03 3,-3 32 3 -3 0.307661 -2.088799 3.596372 Rho 0.3190347E+03 3,-3 33 3 -3 2.586016 -2.458138 -2.076920 Rho 0.3191901E+03 3,-3 34 3 -3 -0.962031 3.962937 0.000000 Rho 0.3190514E+03 3,-3 35 3 -3 2.586016 -2.458138 2.076920 Rho 0.3191901E+03 3,-3 36 3 -3 0.840145 -4.650016 2.476670 Rho 0.3193253E+03 3,-3 37 3 -3 2.149271 -0.101362 3.413851 Rho 0.3191271E+03 3,-3 38 3 -3 0.307661 -2.088799 -3.596372 Rho 0.3190347E+03 3,-3 39 3 -3 1.308538 3.569817 1.348130 Rho 0.3190984E+03 3,-3 40 3 -3 0.840145 -4.650016 -2.476670 Rho 0.3193254E+03 3,-3 41 3 -3 4.747959 -0.689289 -2.448594 Rho 0.3193217E+03 3,-3 42 3 -3 -0.965646 4.381132 2.826853 Rho 0.3193819E+03 3,-3 43 3 -3 4.747959 -0.689289 2.448594 Rho 0.3193217E+03 3,-3 44 3 -3 -0.206061 -0.068561 0.000000 Rho 0.1070739E+05 3,-3 45 3 -3 -2.170998 1.283456 1.122655 Rho 0.4456669E+00 3,-3 46 3 -3 -2.170998 1.283456 -1.122655 Rho 0.4456663E+00 3,-3 47 3 +1 -1.875687 2.385261 0.000000 Rho 0.6492431E-02 |GRAD(Rho)| 0.2453178E-14 GRAD(Rho)x 0.1667381E-14 GRAD(Rho)y 0.1798881E-14 GRAD(Rho)z 0.4418124E-16 Laplacian 0.2727942E-01 (-1/4)Del**2(Rho)) -0.6819854E-02 Diamond 0.6425135E-03 Metallicity 0.5707645E+00 Ellipticity -0.1507036E+01 Gb(Abramov) 0.5195325E-02 Vb(Abramov) -0.3570795E-02 Hb(Abramov) 0.1624530E-02 Ex_ueg -0.8945298E-03 Ec_ueg -0.2116929E-03 Delta_ex -0.1256395E-02 Delta_ec 0.5529327E-03 Delta_et -0.3366286E-02 Pxc 0.4225601E+01 Qxc -0.2272238E+01 3,+1 48 3 -1 -1.929810 0.894425 -2.435222 Rho 0.8179865E-02 |GRAD(Rho)| 0.8684770E-15 GRAD(Rho)x -0.5606409E-15 GRAD(Rho)y -0.6550750E-15 GRAD(Rho)z -0.1039750E-15 Laplacian 0.3168309E-01 (-1/4)Del**2(Rho)) -0.7920773E-02 Diamond 0.1766899E-02 Metallicity 0.7222638E+00 Ellipticity 0.1575538E+00 Gb(Abramov) 0.6233996E-02 Vb(Abramov) -0.4547220E-02 Hb(Abramov) 0.1686776E-02 Ex_ueg -0.1217250E-02 Ec_ueg -0.2862215E-03 Delta_ex -0.1898844E-02 Delta_ec 0.1284318E-02 Delta_et -0.7974377E-02 Pxc 0.4252826E+01 Qxc -0.1478484E+01 3,-1 49 3 +1 -1.738274 0.159914 -1.734799 Rho 0.4975954E-02 |GRAD(Rho)| 0.1800399E-15 GRAD(Rho)x -0.1578869E-16 GRAD(Rho)y 0.1599063E-15 GRAD(Rho)z 0.8121013E-16 Laplacian 0.1779440E-01 (-1/4)Del**2(Rho)) -0.4448600E-02 Diamond 0.3415523E-03 Metallicity 0.5616387E+00 Ellipticity -0.2287972E+01 Gb(Abramov) 0.3382151E-02 Vb(Abramov) -0.2315702E-02 Hb(Abramov) 0.1066449E-02 Ex_ueg -0.6274131E-03 Ec_ueg -0.1458782E-03 Delta_ex -0.8177932E-03 Delta_ec 0.4423084E-03 Delta_et -0.2446373E-02 Pxc 0.4300939E+01 Qxc -0.1848921E+01 3,+1 50 3 +1 -1.738274 0.159914 1.734799 Rho 0.4975954E-02 |GRAD(Rho)| 0.4816554E-14 GRAD(Rho)x -0.3239592E-14 GRAD(Rho)y 0.4466557E-15 GRAD(Rho)z 0.3536204E-14 Laplacian 0.1779440E-01 (-1/4)Del**2(Rho)) -0.4448600E-02 Diamond 0.3415523E-03 Metallicity 0.5616387E+00 Ellipticity -0.2287972E+01 Gb(Abramov) 0.3382151E-02 Vb(Abramov) -0.2315702E-02 Hb(Abramov) 0.1066449E-02 Ex_ueg -0.6274131E-03 Ec_ueg -0.1458782E-03 Delta_ex -0.8177932E-03 Delta_ec 0.4423084E-03 Delta_et -0.2446373E-02 Pxc 0.4300939E+01 Qxc -0.1848921E+01 3,+1 51 3 -1 -1.929810 0.894425 2.435222 Rho 0.8179865E-02 |GRAD(Rho)| 0.1091875E-14 GRAD(Rho)x -0.6960954E-16 GRAD(Rho)y 0.6040187E-15 GRAD(Rho)z -0.9069217E-15 Laplacian 0.3168309E-01 (-1/4)Del**2(Rho)) -0.7920773E-02 Diamond 0.1766899E-02 Metallicity 0.7222638E+00 Ellipticity 0.1575538E+00 Gb(Abramov) 0.6233996E-02 Vb(Abramov) -0.4547220E-02 Hb(Abramov) 0.1686776E-02 Ex_ueg -0.1217250E-02 Ec_ueg -0.2862215E-03 Delta_ex -0.1898844E-02 Delta_ec 0.1284318E-02 Delta_et -0.7974377E-02 Pxc 0.4252826E+01 Qxc -0.1478484E+01 3,-1 52 3 +1 -1.494160 1.073104 -2.535545 Rho 0.7287040E-02 |GRAD(Rho)| 0.5385839E-11 GRAD(Rho)x 0.4729119E-11 GRAD(Rho)y 0.2236416E-11 GRAD(Rho)z -0.1281068E-11 Laplacian 0.3203797E-01 (-1/4)Del**2(Rho)) -0.8009493E-02 Diamond 0.8740747E-03 Metallicity 0.5891150E+00 Ellipticity -0.1517768E+01 Gb(Abramov) 0.6126080E-02 Vb(Abramov) -0.4242668E-02 Hb(Abramov) 0.1883412E-02 Ex_ueg -0.1043406E-02 Ec_ueg -0.2466233E-03 Delta_ex -0.1510616E-02 Delta_ec 0.6412563E-03 Delta_et -0.4037455E-02 Pxc 0.4230767E+01 Qxc -0.2355713E+01 3,+1 53 3 -1 -2.037158 0.830796 -0.734549 Rho 0.3693662E-01 |GRAD(Rho)| 0.6886779E-13 GRAD(Rho)x -0.6173984E-13 GRAD(Rho)y 0.2360569E-13 GRAD(Rho)z -0.1933222E-13 Laplacian 0.1093870E+00 (-1/4)Del**2(Rho)) -0.2734676E-01 Diamond 0.5312322E-01 Metallicity 0.2580730E+01 Ellipticity 0.2951831E-01 Gb(Abramov) 0.2999361E-01 Vb(Abramov) -0.3264045E-01 Hb(Abramov) -0.2646846E-02 Ex_ueg -0.9085062E-02 Ec_ueg -0.1706652E-02 Delta_ex -0.9407509E-02 Delta_ec 0.5154199E-02 Delta_et -0.5024993E-01 Pxc 0.5323324E+01 Qxc -0.1825212E+01 3,-1 54 3 -1 -2.037158 0.830796 0.734549 Rho 0.3693662E-01 |GRAD(Rho)| 0.1580990E-15 GRAD(Rho)x -0.4634575E-17 GRAD(Rho)y -0.1541520E-15 GRAD(Rho)z -0.3479924E-16 Laplacian 0.1093870E+00 (-1/4)Del**2(Rho)) -0.2734676E-01 Diamond 0.5312322E-01 Metallicity 0.2580730E+01 Ellipticity 0.2951831E-01 Gb(Abramov) 0.2999361E-01 Vb(Abramov) -0.3264045E-01 Hb(Abramov) -0.2646846E-02 Ex_ueg -0.9085062E-02 Ec_ueg -0.1706652E-02 Delta_ex -0.9407509E-02 Delta_ec 0.5154199E-02 Delta_et -0.5024993E-01 Pxc 0.5323324E+01 Qxc -0.1825212E+01 3,-1 55 3 +1 -1.494160 1.073104 2.535545 Rho 0.7287040E-02 |GRAD(Rho)| 0.5328282E-11 GRAD(Rho)x 0.4646165E-11 GRAD(Rho)y 0.2307899E-11 GRAD(Rho)z 0.1215460E-11 Laplacian 0.3203797E-01 (-1/4)Del**2(Rho)) -0.8009493E-02 Diamond 0.8740747E-03 Metallicity 0.5891150E+00 Ellipticity -0.1517768E+01 Gb(Abramov) 0.6126080E-02 Vb(Abramov) -0.4242668E-02 Hb(Abramov) 0.1883412E-02 Ex_ueg -0.1043406E-02 Ec_ueg -0.2466233E-03 Delta_ex -0.1510616E-02 Delta_ec 0.6412563E-03 Delta_et -0.4037455E-02 Pxc 0.4230767E+01 Qxc -0.2355713E+01 3,+1 56 3 +3 -1.544260 1.999667 0.000000 Rho 0.5999633E-02 |GRAD(Rho)| 0.1125391E-14 GRAD(Rho)x 0.8691778E-15 GRAD(Rho)y -0.3340156E-15 GRAD(Rho)z 0.6320357E-15 Laplacian 0.2536753E-01 (-1/4)Del**2(Rho)) -0.6341882E-02 Diamond 0.3182300E-03 Metallicity 0.5381163E+00 Ellipticity -0.6317663E+00 Gb(Abramov) 0.4796700E-02 Vb(Abramov) -0.3251517E-02 Hb(Abramov) 0.1545182E-02 Ex_ueg -0.8051645E-03 Ec_ueg -0.1901815E-03 Delta_ex -0.9882754E-03 Delta_ec 0.2297130E-03 Delta_et -0.1542039E-02 Pxc 0.4233663E+01 Qxc -0.4302217E+01 3,+3 57 3 +1 0.135578 0.861704 -1.531696 Rho 0.8432218E-02 |GRAD(Rho)| 0.5629257E-17 GRAD(Rho)x -0.1406736E-17 GRAD(Rho)y 0.4524622E-17 GRAD(Rho)z -0.3039313E-17 Laplacian 0.3084490E-01 (-1/4)Del**2(Rho)) -0.7711225E-02 Diamond 0.7212812E-03 Metallicity 0.7804279E+00 Ellipticity -0.1393012E+01 Gb(Abramov) 0.6143826E-02 Vb(Abramov) -0.4576427E-02 Hb(Abramov) 0.1567399E-02 Ex_ueg -0.1267576E-02 Ec_ueg -0.2974794E-03 Delta_ex -0.1364041E-02 Delta_ec 0.3660665E-03 Delta_et -0.2544950E-02 Pxc 0.4261057E+01 Qxc -0.3726210E+01 3,+1 58 3 +1 0.135578 0.861704 1.531696 Rho 0.8432218E-02 |GRAD(Rho)| 0.7955965E-17 GRAD(Rho)x -0.1351494E-17 GRAD(Rho)y 0.5636333E-17 GRAD(Rho)z 0.5450009E-17 Laplacian 0.3084490E-01 (-1/4)Del**2(Rho)) -0.7711225E-02 Diamond 0.7212812E-03 Metallicity 0.7804279E+00 Ellipticity -0.1393012E+01 Gb(Abramov) 0.6143826E-02 Vb(Abramov) -0.4576427E-02 Hb(Abramov) 0.1567399E-02 Ex_ueg -0.1267576E-02 Ec_ueg -0.2974794E-03 Delta_ex -0.1364041E-02 Delta_ec 0.3660665E-03 Delta_et -0.2544950E-02 Pxc 0.4261057E+01 Qxc -0.3726210E+01 3,+1 59 3 +1 1.492550 -0.536985 2.238556 Rho 0.2157909E-01 |GRAD(Rho)| 0.5469809E-15 GRAD(Rho)x 0.2881589E-15 GRAD(Rho)y 0.3647685E-15 GRAD(Rho)z -0.2882646E-15 Laplacian 0.8009989E-01 (-1/4)Del**2(Rho)) -0.2002497E-01 Diamond 0.8862428E-02 Metallicity 0.1438920E+01 Ellipticity -0.4580177E+01 Gb(Abramov) 0.1815237E-01 Vb(Abramov) -0.1627977E-01 Hb(Abramov) 0.1872603E-02 Ex_ueg -0.4437067E-02 Ec_ueg -0.9180691E-03 Delta_ex -0.4831161E-02 Delta_ec 0.1431472E-02 Delta_et -0.1216061E-01 Pxc 0.4833042E+01 Qxc -0.3374961E+01 3,+1 60 3 +1 1.492550 -0.536985 -2.238556 Rho 0.2157909E-01 |GRAD(Rho)| 0.5409857E-15 GRAD(Rho)x 0.2934501E-15 GRAD(Rho)y 0.3834956E-15 GRAD(Rho)z 0.2438929E-15 Laplacian 0.8009989E-01 (-1/4)Del**2(Rho)) -0.2002497E-01 Diamond 0.8862428E-02 Metallicity 0.1438920E+01 Ellipticity -0.4580177E+01 Gb(Abramov) 0.1815237E-01 Vb(Abramov) -0.1627977E-01 Hb(Abramov) 0.1872603E-02 Ex_ueg -0.4437067E-02 Ec_ueg -0.9180691E-03 Delta_ex -0.4831161E-02 Delta_ec 0.1431472E-02 Delta_et -0.1216061E-01 Pxc 0.4833042E+01 Qxc -0.3374961E+01 3,+1 61 3 -1 0.027972 0.024383 -4.549196 Rho 0.2147386E+00 |GRAD(Rho)| 0.6982583E-14 GRAD(Rho)x -0.5386520E-15 GRAD(Rho)y 0.5669510E-14 GRAD(Rho)z -0.4040171E-14 Laplacian 0.7988246E+00 (-1/4)Del**2(Rho)) -0.1997062E+00 Diamond 0.2473399E+01 Metallicity 0.6642710E+01 Ellipticity 0.1677201E-01 Gb(Abramov) 0.3542358E+00 Vb(Abramov) -0.5087654E+00 Hb(Abramov) -0.1545296E+00 Ex_ueg -0.9497266E-01 Ec_ueg -0.1271037E-01 Delta_ex -0.9378089E-01 Delta_ec 0.1824545E-01 Delta_et -0.2514569E+00 Pxc 0.7472059E+01 Qxc -0.5139959E+01 3,-1 62 3 -1 -0.960206 -0.218608 -3.470056 Rho 0.2159176E+00 |GRAD(Rho)| 0.5778993E-15 GRAD(Rho)x 0.5722961E-15 GRAD(Rho)y 0.2296476E-16 GRAD(Rho)z -0.7692414E-16 Laplacian 0.8283086E+00 (-1/4)Del**2(Rho)) -0.2070772E+00 Diamond 0.2557093E+01 Metallicity 0.6464986E+01 Ellipticity 0.1639646E-01 Gb(Abramov) 0.3611766E+00 Vb(Abramov) -0.5152760E+00 Hb(Abramov) -0.1540994E+00 Ex_ueg -0.9566851E-01 Ec_ueg -0.1279027E-01 Delta_ex -0.9722925E-01 Delta_ec 0.1862113E-01 Delta_et -0.2556885E+00 Pxc 0.7479787E+01 Qxc -0.5221447E+01 3,-1 63 3 +3 -1.093879 0.553976 -1.759247 Rho 0.4195884E-02 |GRAD(Rho)| 0.4678153E-16 GRAD(Rho)x -0.1150610E-16 GRAD(Rho)y -0.4517735E-16 GRAD(Rho)z -0.3889575E-17 Laplacian 0.1510145E-01 (-1/4)Del**2(Rho)) -0.3775362E-02 Diamond 0.9416997E-04 Metallicity 0.4980815E+00 Ellipticity -0.5516552E+00 Gb(Abramov) 0.2830315E-02 Vb(Abramov) -0.1885267E-02 Hb(Abramov) 0.9450478E-03 Ex_ueg -0.4998232E-03 Ec_ueg -0.1124743E-03 Delta_ex -0.5102318E-03 Delta_ec 0.8996891E-04 Delta_et -0.6218134E-03 Pxc 0.4443890E+01 Qxc -0.5671201E+01 3,+3 64 3 +1 1.538529 -0.690594 -0.000000 Rho 0.6279499E-02 |GRAD(Rho)| 0.1311407E-16 GRAD(Rho)x -0.7218071E-17 GRAD(Rho)y -0.1419012E-18 GRAD(Rho)z -0.1094797E-16 Laplacian 0.2172904E-01 (-1/4)Del**2(Rho)) -0.5432259E-02 Diamond 0.3743961E-03 Metallicity 0.6778201E+00 Ellipticity -0.1439899E+01 Gb(Abramov) 0.4235188E-02 Vb(Abramov) -0.3038118E-02 Hb(Abramov) 0.1197071E-02 Ex_ueg -0.8556282E-03 Ec_ueg -0.2023837E-03 Delta_ex -0.9145107E-03 Delta_ec 0.2999359E-03 Delta_et -0.1894378E-02 Pxc 0.4227752E+01 Qxc -0.3049021E+01 3,+1 65 3 +3 -1.093879 0.553976 1.759247 Rho 0.4195884E-02 |GRAD(Rho)| 0.1468846E-17 GRAD(Rho)x 0.9836170E-19 GRAD(Rho)y -0.1349959E-17 GRAD(Rho)z 0.5704767E-18 Laplacian 0.1510145E-01 (-1/4)Del**2(Rho)) -0.3775362E-02 Diamond 0.9416997E-04 Metallicity 0.4980815E+00 Ellipticity -0.5516552E+00 Gb(Abramov) 0.2830315E-02 Vb(Abramov) -0.1885267E-02 Hb(Abramov) 0.9450478E-03 Ex_ueg -0.4998232E-03 Ec_ueg -0.1124743E-03 Delta_ex -0.5102318E-03 Delta_ec 0.8996891E-04 Delta_et -0.6218134E-03 Pxc 0.4443890E+01 Qxc -0.5671201E+01 3,+3 66 3 -1 -0.960206 -0.218608 3.470056 Rho 0.2159176E+00 |GRAD(Rho)| 0.2294497E-15 GRAD(Rho)x 0.1440905E-15 GRAD(Rho)y 0.3362382E-16 GRAD(Rho)z 0.1753697E-15 Laplacian 0.8283086E+00 (-1/4)Del**2(Rho)) -0.2070772E+00 Diamond 0.2557093E+01 Metallicity 0.6464986E+01 Ellipticity 0.1639646E-01 Gb(Abramov) 0.3611766E+00 Vb(Abramov) -0.5152760E+00 Hb(Abramov) -0.1540994E+00 Ex_ueg -0.9566851E-01 Ec_ueg -0.1279027E-01 Delta_ex -0.9722925E-01 Delta_ec 0.1862113E-01 Delta_et -0.2556885E+00 Pxc 0.7479787E+01 Qxc -0.5221447E+01 3,-1 67 3 -1 0.027972 0.024383 4.549196 Rho 0.2147386E+00 |GRAD(Rho)| 0.5406985E-14 GRAD(Rho)x -0.7287329E-15 GRAD(Rho)y 0.5065149E-14 GRAD(Rho)z 0.1746053E-14 Laplacian 0.7988246E+00 (-1/4)Del**2(Rho)) -0.1997062E+00 Diamond 0.2473399E+01 Metallicity 0.6642710E+01 Ellipticity 0.1677201E-01 Gb(Abramov) 0.3542358E+00 Vb(Abramov) -0.5087654E+00 Hb(Abramov) -0.1545296E+00 Ex_ueg -0.9497266E-01 Ec_ueg -0.1271037E-01 Delta_ex -0.9378089E-01 Delta_ec 0.1824545E-01 Delta_et -0.2514569E+00 Pxc 0.7472059E+01 Qxc -0.5139959E+01 3,-1 68 3 -1 0.211792 -0.468322 -2.489329 Rho 0.5105570E-01 |GRAD(Rho)| 0.6968727E-16 GRAD(Rho)x -0.4529720E-17 GRAD(Rho)y -0.5529071E-16 GRAD(Rho)z 0.4217504E-16 Laplacian 0.2014073E+00 (-1/4)Del**2(Rho)) -0.5035182E-01 Diamond 0.1063443E+00 Metallicity 0.2404059E+01 Ellipticity 0.1755556E-01 Gb(Abramov) 0.5374266E-01 Vb(Abramov) -0.5713351E-01 Hb(Abramov) -0.3390848E-02 Ex_ueg -0.1398870E-01 Ec_ueg -0.2473312E-02 Delta_ex -0.1672049E-01 Delta_ec 0.6097768E-02 Delta_et -0.6468044E-01 Pxc 0.5655858E+01 Qxc -0.2742068E+01 3,-1 69 3 -1 0.211792 -0.468322 2.489329 Rho 0.5105570E-01 |GRAD(Rho)| 0.5690581E-16 GRAD(Rho)x 0.5320426E-18 GRAD(Rho)y -0.2737780E-16 GRAD(Rho)z -0.4988431E-16 Laplacian 0.2014073E+00 (-1/4)Del**2(Rho)) -0.5035182E-01 Diamond 0.1063443E+00 Metallicity 0.2404059E+01 Ellipticity 0.1755556E-01 Gb(Abramov) 0.5374266E-01 Vb(Abramov) -0.5713351E-01 Hb(Abramov) -0.3390848E-02 Ex_ueg -0.1398870E-01 Ec_ueg -0.2473312E-02 Delta_ex -0.1672049E-01 Delta_ec 0.6097768E-02 Delta_et -0.6468044E-01 Pxc 0.5655858E+01 Qxc -0.2742068E+01 3,-1 70 3 -1 0.598788 -3.112462 -0.891803 Rho 0.1277229E+00 |GRAD(Rho)| 0.5945333E-13 GRAD(Rho)x 0.5176855E-13 GRAD(Rho)y 0.2039043E-14 GRAD(Rho)z 0.2916433E-13 Laplacian 0.5206974E+00 (-1/4)Del**2(Rho)) -0.1301743E+00 Diamond 0.8629422E+00 Metallicity 0.4286888E+01 Ellipticity 0.4571913E-02 Gb(Abramov) 0.1797900E+00 Vb(Abramov) -0.2294057E+00 Hb(Abramov) -0.4961570E-01 Ex_ueg -0.4750543E-01 Ec_ueg -0.7033104E-02 Delta_ex -0.5368866E-01 Delta_ec 0.1358496E-01 Delta_et -0.1761904E+00 Pxc 0.6754547E+01 Qxc -0.3952066E+01 3,-1 71 3 -1 0.598788 -3.112462 0.891803 Rho 0.1277229E+00 |GRAD(Rho)| 0.1656170E-14 GRAD(Rho)x -0.1333897E-14 GRAD(Rho)y -0.3409079E-15 GRAD(Rho)z -0.9205419E-15 Laplacian 0.5206974E+00 (-1/4)Del**2(Rho)) -0.1301743E+00 Diamond 0.8629422E+00 Metallicity 0.4286888E+01 Ellipticity 0.4571913E-02 Gb(Abramov) 0.1797900E+00 Vb(Abramov) -0.2294057E+00 Hb(Abramov) -0.4961570E-01 Ex_ueg -0.4750543E-01 Ec_ueg -0.7033104E-02 Delta_ex -0.5368866E-01 Delta_ec 0.1358496E-01 Delta_et -0.1761904E+00 Pxc 0.6754547E+01 Qxc -0.3952066E+01 3,-1 72 3 -1 0.334209 -2.529931 -2.779269 Rho 0.1304360E+00 |GRAD(Rho)| 0.3682482E-14 GRAD(Rho)x -0.3239722E-14 GRAD(Rho)y 0.4027743E-15 GRAD(Rho)z -0.1703715E-14 Laplacian 0.4866975E+00 (-1/4)Del**2(Rho)) -0.1216744E+00 Diamond 0.8379649E+00 Metallicity 0.4749887E+01 Ellipticity 0.5659602E-01 Gb(Abramov) 0.1774395E+00 Vb(Abramov) -0.2332047E+00 Hb(Abramov) -0.5576514E-01 Ex_ueg -0.4885569E-01 Ec_ueg -0.7203164E-02 Delta_ex -0.5056715E-01 Delta_ec 0.1286419E-01 Delta_et -0.1678439E+00 Pxc 0.6782532E+01 Qxc -0.3930847E+01 3,-1 73 3 +1 0.479732 -1.651361 0.000000 Rho 0.9637838E-02 |GRAD(Rho)| 0.4892665E-17 GRAD(Rho)x 0.1712658E-17 GRAD(Rho)y -0.4582660E-17 GRAD(Rho)z -0.6484889E-19 Laplacian 0.3618232E-01 (-1/4)Del**2(Rho)) -0.9045580E-02 Diamond 0.9859562E-03 Metallicity 0.8312841E+00 Ellipticity -0.1385101E+01 Gb(Abramov) 0.7283628E-02 Vb(Abramov) -0.5521676E-02 Hb(Abramov) 0.1761952E-02 Ex_ueg -0.1514809E-02 Ec_ueg -0.3516518E-03 Delta_ex -0.1645395E-02 Delta_ec 0.4088466E-03 Delta_et -0.2955603E-02 Pxc 0.4307696E+01 Qxc -0.4024480E+01 3,+1 74 3 -1 0.334209 -2.529931 2.779269 Rho 0.1304360E+00 |GRAD(Rho)| 0.4141540E-13 GRAD(Rho)x 0.3015365E-13 GRAD(Rho)y 0.1479922E-13 GRAD(Rho)z 0.2422758E-13 Laplacian 0.4866975E+00 (-1/4)Del**2(Rho)) -0.1216744E+00 Diamond 0.8379649E+00 Metallicity 0.4749887E+01 Ellipticity 0.5659602E-01 Gb(Abramov) 0.1774395E+00 Vb(Abramov) -0.2332047E+00 Hb(Abramov) -0.5576514E-01 Ex_ueg -0.4885569E-01 Ec_ueg -0.7203164E-02 Delta_ex -0.5056715E-01 Delta_ec 0.1286419E-01 Delta_et -0.1678439E+00 Pxc 0.6782532E+01 Qxc -0.3930847E+01 3,-1 75 3 -1 0.408636 -1.892679 -1.645067 Rho 0.5620486E-01 |GRAD(Rho)| 0.9600884E-14 GRAD(Rho)x 0.6974237E-14 GRAD(Rho)y 0.6586870E-14 GRAD(Rho)z 0.3874625E-15 Laplacian 0.2225866E+00 (-1/4)Del**2(Rho)) -0.5564664E-01 Diamond 0.1330910E+00 Metallicity 0.2553117E+01 Ellipticity 0.1680371E-01 Gb(Abramov) 0.6077649E-01 Vb(Abramov) -0.6590634E-01 Hb(Abramov) -0.5129851E-02 Ex_ueg -0.1590073E-01 Ec_ueg -0.2760622E-02 Delta_ex -0.1890142E-01 Delta_ec 0.6679366E-02 Delta_et -0.7261670E-01 Pxc 0.5759835E+01 Qxc -0.2829822E+01 3,-1 76 3 -1 1.512229 -2.727092 -1.984104 Rho 0.5477457E-01 |GRAD(Rho)| 0.7784663E-16 GRAD(Rho)x 0.7780506E-16 GRAD(Rho)y 0.1064085E-17 GRAD(Rho)z 0.2310335E-17 Laplacian 0.2172113E+00 (-1/4)Del**2(Rho)) -0.5430281E-01 Diamond 0.1269670E+00 Metallicity 0.2506277E+01 Ellipticity 0.9208560E-02 Gb(Abramov) 0.5888486E-01 Vb(Abramov) -0.6346690E-01 Hb(Abramov) -0.4582045E-02 Ex_ueg -0.1536351E-01 Ec_ueg -0.2680446E-02 Delta_ex -0.1838454E-01 Delta_ec 0.6625784E-02 Delta_et -0.7159674E-01 Pxc 0.5731698E+01 Qxc -0.2774696E+01 3,-1 77 3 -1 1.512229 -2.727092 1.984104 Rho 0.5477457E-01 |GRAD(Rho)| 0.2088497E-16 GRAD(Rho)x -0.1982904E-17 GRAD(Rho)y -0.1872028E-16 GRAD(Rho)z -0.9044406E-17 Laplacian 0.2172113E+00 (-1/4)Del**2(Rho)) -0.5430281E-01 Diamond 0.1269670E+00 Metallicity 0.2506277E+01 Ellipticity 0.9208560E-02 Gb(Abramov) 0.5888486E-01 Vb(Abramov) -0.6346690E-01 Hb(Abramov) -0.4582045E-02 Ex_ueg -0.1536351E-01 Ec_ueg -0.2680446E-02 Delta_ex -0.1838454E-01 Delta_ec 0.6625784E-02 Delta_et -0.7159674E-01 Pxc 0.5731698E+01 Qxc -0.2774696E+01 3,-1 78 3 +1 1.980836 -1.960599 -0.117915 Rho 0.4526823E-02 |GRAD(Rho)| 0.3043074E-17 GRAD(Rho)x -0.1787494E-17 GRAD(Rho)y -0.2435147E-17 GRAD(Rho)z 0.3677237E-18 Laplacian 0.1810687E-01 (-1/4)Del**2(Rho)) -0.4526718E-02 Diamond 0.3925888E-03 Metallicity 0.4714391E+00 Ellipticity -0.7807262E+01 Gb(Abramov) 0.3373491E-02 Vb(Abramov) -0.2220263E-02 Hb(Abramov) 0.1153227E-02 Ex_ueg -0.5530653E-03 Ec_ueg -0.1266072E-03 Delta_ex -0.9078175E-03 Delta_ec 0.6139783E-03 Delta_et -0.3218353E-02 Pxc 0.4368354E+01 Qxc -0.1478582E+01 3,+1 79 3 +1 1.980836 -1.960599 0.117915 Rho 0.4526823E-02 |GRAD(Rho)| 0.1104462E-16 GRAD(Rho)x 0.6303518E-17 GRAD(Rho)y 0.4555428E-17 GRAD(Rho)z 0.7842023E-17 Laplacian 0.1810687E-01 (-1/4)Del**2(Rho)) -0.4526718E-02 Diamond 0.3925888E-03 Metallicity 0.4714391E+00 Ellipticity -0.7807262E+01 Gb(Abramov) 0.3373491E-02 Vb(Abramov) -0.2220263E-02 Hb(Abramov) 0.1153227E-02 Ex_ueg -0.5530653E-03 Ec_ueg -0.1266072E-03 Delta_ex -0.9078175E-03 Delta_ec 0.6139783E-03 Delta_et -0.3218353E-02 Pxc 0.4368354E+01 Qxc -0.1478582E+01 3,+1 80 3 +1 1.542162 -1.507672 -2.873430 Rho 0.1099734E-01 |GRAD(Rho)| 0.8032754E-17 GRAD(Rho)x 0.2918464E-18 GRAD(Rho)y 0.3652915E-17 GRAD(Rho)z 0.7148159E-17 Laplacian 0.4898742E-01 (-1/4)Del**2(Rho)) -0.1224685E-01 Diamond 0.1475551E-02 Metallicity 0.7650235E+00 Ellipticity -0.1172358E+01 Gb(Abramov) 0.9726091E-02 Vb(Abramov) -0.7205328E-02 Hb(Abramov) 0.2520763E-02 Ex_ueg -0.1806212E-02 Ec_ueg -0.4134829E-03 Delta_ex -0.2266947E-02 Delta_ec 0.4815980E-03 Delta_et -0.3658403E-02 Pxc 0.4368287E+01 Qxc -0.4707137E+01 3,+1 81 3 -1 2.984226 0.372009 -1.617335 Rho 0.7290658E-01 |GRAD(Rho)| 0.8183197E-16 GRAD(Rho)x 0.1137438E-16 GRAD(Rho)y 0.8088148E-16 GRAD(Rho)z 0.5027988E-17 Laplacian 0.2969248E+00 (-1/4)Del**2(Rho)) -0.7423121E-01 Diamond 0.2493454E+00 Metallicity 0.2952871E+01 Ellipticity 0.2941860E-02 Gb(Abramov) 0.8602001E-01 Vb(Abramov) -0.9780880E-01 Hb(Abramov) -0.1178880E-01 Ex_ueg -0.2249438E-01 Ec_ueg -0.3715568E-02 Delta_ex -0.2685785E-01 Delta_ec 0.8728108E-02 Delta_et -0.1011736E+00 Pxc 0.6054089E+01 Qxc -0.3077167E+01 3,-1 82 3 +1 1.504592 -1.613136 -1.763767 Rho 0.1977110E-01 |GRAD(Rho)| 0.2732883E-16 GRAD(Rho)x 0.1290275E-16 GRAD(Rho)y -0.2326052E-16 GRAD(Rho)z -0.6271572E-17 Laplacian 0.7313752E-01 (-1/4)Del**2(Rho)) -0.1828438E-01 Diamond 0.7677543E-02 Metallicity 0.1362044E+01 Ellipticity -0.6997021E+01 Gb(Abramov) 0.1634027E-01 Vb(Abramov) -0.1439617E-01 Hb(Abramov) 0.1944106E-02 Ex_ueg -0.3948446E-02 Ec_ueg -0.8292340E-03 Delta_ex -0.4385935E-02 Delta_ec 0.1439979E-02 Delta_et -0.1191498E-01 Pxc 0.4761558E+01 Qxc -0.3045833E+01 3,+1 83 3 +1 1.504592 -1.613136 1.763767 Rho 0.1977110E-01 |GRAD(Rho)| 0.4447205E-16 GRAD(Rho)x 0.3180848E-16 GRAD(Rho)y -0.3013169E-16 GRAD(Rho)z 0.7620047E-17 Laplacian 0.7313752E-01 (-1/4)Del**2(Rho)) -0.1828438E-01 Diamond 0.7677543E-02 Metallicity 0.1362044E+01 Ellipticity -0.6997021E+01 Gb(Abramov) 0.1634027E-01 Vb(Abramov) -0.1439617E-01 Hb(Abramov) 0.1944106E-02 Ex_ueg -0.3948446E-02 Ec_ueg -0.8292340E-03 Delta_ex -0.4385935E-02 Delta_ec 0.1439979E-02 Delta_et -0.1191498E-01 Pxc 0.4761558E+01 Qxc -0.3045833E+01 3,+1 84 3 -1 2.984226 0.372009 1.617335 Rho 0.7290658E-01 |GRAD(Rho)| 0.3351326E-15 GRAD(Rho)x -0.1989257E-16 GRAD(Rho)y 0.3258756E-15 GRAD(Rho)z -0.7565190E-16 Laplacian 0.2969248E+00 (-1/4)Del**2(Rho)) -0.7423121E-01 Diamond 0.2493454E+00 Metallicity 0.2952871E+01 Ellipticity 0.2941860E-02 Gb(Abramov) 0.8602001E-01 Vb(Abramov) -0.9780880E-01 Hb(Abramov) -0.1178880E-01 Ex_ueg -0.2249438E-01 Ec_ueg -0.3715568E-02 Delta_ex -0.2685785E-01 Delta_ec 0.8728108E-02 Delta_et -0.1011736E+00 Pxc 0.6054089E+01 Qxc -0.3077167E+01 3,-1 85 3 +1 1.542162 -1.507672 2.873430 Rho 0.1099734E-01 |GRAD(Rho)| 0.4000557E-17 GRAD(Rho)x 0.1778972E-17 GRAD(Rho)y 0.6359994E-18 GRAD(Rho)z -0.3526361E-17 Laplacian 0.4898742E-01 (-1/4)Del**2(Rho)) -0.1224685E-01 Diamond 0.1475551E-02 Metallicity 0.7650235E+00 Ellipticity -0.1172358E+01 Gb(Abramov) 0.9726091E-02 Vb(Abramov) -0.7205328E-02 Hb(Abramov) 0.2520763E-02 Ex_ueg -0.1806212E-02 Ec_ueg -0.4134829E-03 Delta_ex -0.2266947E-02 Delta_ec 0.4815980E-03 Delta_et -0.3658403E-02 Pxc 0.4368287E+01 Qxc -0.4707137E+01 3,+1 86 3 +3 1.608323 -1.580350 0.000000 Rho 0.4124098E-02 |GRAD(Rho)| 0.1505269E-16 GRAD(Rho)x -0.1066663E-16 GRAD(Rho)y 0.3997909E-17 GRAD(Rho)z 0.9839877E-17 Laplacian 0.1614078E-01 (-1/4)Del**2(Rho)) -0.4035194E-02 Diamond 0.1436138E-03 Metallicity 0.4527972E+00 Ellipticity -0.2957409E+00 Gb(Abramov) 0.2994650E-02 Vb(Abramov) -0.1954106E-02 Hb(Abramov) 0.1040544E-02 Ex_ueg -0.4884541E-03 Ec_ueg -0.1094161E-03 Delta_ex -0.5972184E-03 Delta_ec 0.1932486E-03 Delta_et -0.1119900E-02 Pxc 0.4464187E+01 Qxc -0.3090415E+01 3,+3 87 3 -1 2.728588 1.910317 0.708811 Rho 0.1796821E+00 |GRAD(Rho)| 0.1360203E-13 GRAD(Rho)x -0.7237402E-14 GRAD(Rho)y -0.1075938E-13 GRAD(Rho)z 0.4107446E-14 Laplacian 0.7232877E+00 (-1/4)Del**2(Rho)) -0.1808219E+00 Diamond 0.1786358E+01 Metallicity 0.5451010E+01 Ellipticity 0.3259141E-01 Gb(Abramov) 0.2848250E+00 Vb(Abramov) -0.3888280E+00 Hb(Abramov) -0.1040030E+00 Ex_ueg -0.7488445E-01 Ec_ueg -0.1036996E-01 Delta_ex -0.8097348E-01 Delta_ec 0.1704451E-01 Delta_et -0.2305524E+00 Pxc 0.7221283E+01 Qxc -0.4750708E+01 3,-1 88 3 -1 1.871800 3.066796 -0.697691 Rho 0.9489445E-01 |GRAD(Rho)| 0.6213483E-16 GRAD(Rho)x -0.1012035E-16 GRAD(Rho)y 0.5859435E-16 GRAD(Rho)z 0.1802825E-16 Laplacian 0.3730940E+00 (-1/4)Del**2(Rho)) -0.9327351E-01 Diamond 0.4338974E+00 Metallicity 0.3646388E+01 Ellipticity 0.2929731E-01 Gb(Abramov) 0.1188676E+00 Vb(Abramov) -0.1444616E+00 Hb(Abramov) -0.2559406E-01 Ex_ueg -0.3196731E-01 Ec_ueg -0.5016828E-02 Delta_ex -0.3588863E-01 Delta_ec 0.1046842E-01 Delta_et -0.1286098E+00 Pxc 0.6372017E+01 Qxc -0.3428276E+01 3,-1 89 3 -1 1.871800 3.066796 0.697691 Rho 0.9489445E-01 |GRAD(Rho)| 0.9045861E-16 GRAD(Rho)x -0.6158268E-16 GRAD(Rho)y -0.1999167E-16 GRAD(Rho)z -0.6317172E-16 Laplacian 0.3730940E+00 (-1/4)Del**2(Rho)) -0.9327351E-01 Diamond 0.4338974E+00 Metallicity 0.3646388E+01 Ellipticity 0.2929731E-01 Gb(Abramov) 0.1188676E+00 Vb(Abramov) -0.1444616E+00 Hb(Abramov) -0.2559406E-01 Ex_ueg -0.3196731E-01 Ec_ueg -0.5016828E-02 Delta_ex -0.3588863E-01 Delta_ec 0.1046842E-01 Delta_et -0.1286098E+00 Pxc 0.6372017E+01 Qxc -0.3428276E+01 3,-1 90 3 +3 1.721855 0.308592 0.000000 Rho 0.3925300E-02 |GRAD(Rho)| 0.3820615E-12 GRAD(Rho)x -0.2162621E-12 GRAD(Rho)y 0.3149631E-12 GRAD(Rho)z 0.5165995E-18 Laplacian 0.1348112E-01 (-1/4)Del**2(Rho)) -0.3370280E-02 Diamond 0.9007214E-04 Metallicity 0.4992774E+00 Ellipticity -0.5982006E+00 Gb(Abramov) 0.2527304E-02 Vb(Abramov) -0.1684328E-02 Hb(Abramov) 0.8429760E-03 Ex_ueg -0.4573151E-03 Ec_ueg -0.1009613E-03 Delta_ex -0.4645113E-03 Delta_ec 0.1107515E-03 Delta_et -0.6885553E-03 Pxc 0.4529606E+01 Qxc -0.4194175E+01 3,+3 91 3 +1 1.447592 0.595750 -0.959683 Rho 0.5661187E-02 |GRAD(Rho)| 0.1380484E-16 GRAD(Rho)x -0.2925885E-17 GRAD(Rho)y 0.1344392E-16 GRAD(Rho)z -0.1128628E-17 Laplacian 0.2032936E-01 (-1/4)Del**2(Rho)) -0.5082341E-02 Diamond 0.3189335E-03 Metallicity 0.6095396E+00 Ellipticity -0.1407144E+01 Gb(Abramov) 0.3904542E-02 Vb(Abramov) -0.2726743E-02 Hb(Abramov) 0.1177799E-02 Ex_ueg -0.7451809E-03 Ec_ueg -0.1754764E-03 Delta_ex -0.8456100E-03 Delta_ec 0.3011248E-03 Delta_et -0.1832345E-02 Pxc 0.4246616E+01 Qxc -0.2808171E+01 3,+1 92 3 +1 2.993598 0.643519 0.000000 Rho 0.1269802E-01 |GRAD(Rho)| 0.2902619E-16 GRAD(Rho)x 0.9558944E-18 GRAD(Rho)y -0.2888453E-16 GRAD(Rho)z -0.2700056E-17 Laplacian 0.6008614E-01 (-1/4)Del**2(Rho)) -0.1502153E-01 Diamond 0.2583132E-02 Metallicity 0.7926206E+00 Ellipticity -0.1334441E+01 Gb(Abramov) 0.1199875E-01 Vb(Abramov) -0.8975970E-02 Hb(Abramov) 0.3022782E-02 Ex_ueg -0.2187927E-02 Ec_ueg -0.4918870E-03 Delta_ex -0.2992955E-02 Delta_ec 0.7709554E-03 Delta_et -0.5867826E-02 Pxc 0.4448028E+01 Qxc -0.3882138E+01 3,+1 93 3 +1 1.447592 0.595750 0.959683 Rho 0.5661187E-02 |GRAD(Rho)| 0.1016432E-16 GRAD(Rho)x -0.7438590E-17 GRAD(Rho)y 0.3531931E-17 GRAD(Rho)z 0.5958711E-17 Laplacian 0.2032936E-01 (-1/4)Del**2(Rho)) -0.5082341E-02 Diamond 0.3189335E-03 Metallicity 0.6095396E+00 Ellipticity -0.1407144E+01 Gb(Abramov) 0.3904542E-02 Vb(Abramov) -0.2726743E-02 Hb(Abramov) 0.1177799E-02 Ex_ueg -0.7451809E-03 Ec_ueg -0.1754764E-03 Delta_ex -0.8456100E-03 Delta_ec 0.3011248E-03 Delta_et -0.1832345E-02 Pxc 0.4246616E+01 Qxc -0.2808171E+01 3,+1 94 3 -1 -0.189252 2.354194 -2.338113 Rho 0.1277872E+00 |GRAD(Rho)| 0.5736786E-12 GRAD(Rho)x 0.1627725E-12 GRAD(Rho)y -0.4293896E-12 GRAD(Rho)z -0.3438559E-12 Laplacian 0.5224941E+00 (-1/4)Del**2(Rho)) -0.1306235E+00 Diamond 0.8611636E+00 Metallicity 0.4275734E+01 Ellipticity 0.1522303E-01 Gb(Abramov) 0.1801676E+00 Vb(Abramov) -0.2297116E+00 Hb(Abramov) -0.4954407E-01 Ex_ueg -0.4753734E-01 Ec_ueg -0.7037130E-02 Delta_ex -0.5381532E-01 Delta_ec 0.1351391E-01 Delta_et -0.1750698E+00 Pxc 0.6755216E+01 Qxc -0.3982217E+01 3,-1 95 3 -1 -0.113989 2.333175 -0.835702 Rho 0.4432122E-01 |GRAD(Rho)| 0.2951134E-14 GRAD(Rho)x 0.2556992E-14 GRAD(Rho)y 0.1463073E-14 GRAD(Rho)z 0.1743681E-15 Laplacian 0.1766545E+00 (-1/4)Del**2(Rho)) -0.4416362E-01 Diamond 0.7614002E-01 Metallicity 0.2165250E+01 Ellipticity 0.1850338E-01 Gb(Abramov) 0.4537996E-01 Vb(Abramov) -0.4659630E-01 Hb(Abramov) -0.1216339E-02 Ex_ueg -0.1158423E-01 Ec_ueg -0.2103464E-02 Delta_ex -0.1411440E-01 Delta_ec 0.5279678E-02 Delta_et -0.5393431E-01 Pxc 0.5507219E+01 Qxc -0.2673344E+01 3,-1 96 3 -1 -0.113989 2.333175 0.835702 Rho 0.4432122E-01 |GRAD(Rho)| 0.2182349E-15 GRAD(Rho)x 0.1097151E-15 GRAD(Rho)y -0.1047426E-15 GRAD(Rho)z -0.1569014E-15 Laplacian 0.1766545E+00 (-1/4)Del**2(Rho)) -0.4416362E-01 Diamond 0.7614002E-01 Metallicity 0.2165250E+01 Ellipticity 0.1850338E-01 Gb(Abramov) 0.4537996E-01 Vb(Abramov) -0.4659630E-01 Hb(Abramov) -0.1216339E-02 Ex_ueg -0.1158423E-01 Ec_ueg -0.2103464E-02 Delta_ex -0.1411440E-01 Delta_ec 0.5279678E-02 Delta_et -0.5393431E-01 Pxc 0.5507219E+01 Qxc -0.2673344E+01 3,-1 97 3 -1 -0.189252 2.354194 2.338113 Rho 0.1277872E+00 |GRAD(Rho)| 0.5740081E-12 GRAD(Rho)x 0.1629248E-12 GRAD(Rho)y -0.4294244E-12 GRAD(Rho)z 0.3442898E-12 Laplacian 0.5224941E+00 (-1/4)Del**2(Rho)) -0.1306235E+00 Diamond 0.8611636E+00 Metallicity 0.4275734E+01 Ellipticity 0.1522303E-01 Gb(Abramov) 0.1801676E+00 Vb(Abramov) -0.2297116E+00 Hb(Abramov) -0.4954407E-01 Ex_ueg -0.4753734E-01 Ec_ueg -0.7037130E-02 Delta_ex -0.5381532E-01 Delta_ec 0.1351391E-01 Delta_et -0.1750698E+00 Pxc 0.6755216E+01 Qxc -0.3982217E+01 3,-1 98 3 +3 1.438518 -1.428049 -2.703515 Rho 0.1089214E-01 |GRAD(Rho)| 0.6060245E-17 GRAD(Rho)x 0.3274293E-18 GRAD(Rho)y 0.5471524E-17 GRAD(Rho)z 0.2584917E-17 Laplacian 0.4786005E-01 (-1/4)Del**2(Rho)) -0.1196501E-01 Diamond 0.1029323E-02 Metallicity 0.7706001E+00 Ellipticity -0.7214358E+00 Gb(Abramov) 0.9513381E-02 Vb(Abramov) -0.7061750E-02 Hb(Abramov) 0.2451631E-02 Ex_ueg -0.1783212E-02 Ec_ueg -0.4086711E-03 Delta_ex -0.2079664E-02 Delta_ec 0.2396010E-03 Delta_et -0.2061923E-02 Pxc 0.4363440E+01 Qxc -0.8679697E+01 3,+3 99 3 -1 0.408636 -1.892679 1.645067 Rho 0.5620486E-01 |GRAD(Rho)| 0.1269823E-14 GRAD(Rho)x -0.4152987E-16 GRAD(Rho)y -0.1241460E-14 GRAD(Rho)z 0.2636367E-15 Laplacian 0.2225866E+00 (-1/4)Del**2(Rho)) -0.5564664E-01 Diamond 0.1330910E+00 Metallicity 0.2553117E+01 Ellipticity 0.1680371E-01 Gb(Abramov) 0.6077649E-01 Vb(Abramov) -0.6590634E-01 Hb(Abramov) -0.5129851E-02 Ex_ueg -0.1590073E-01 Ec_ueg -0.2760622E-02 Delta_ex -0.1890142E-01 Delta_ec 0.6679366E-02 Delta_et -0.7261670E-01 Pxc 0.5759835E+01 Qxc -0.2829822E+01 3,-1 100 3 +3 1.438518 -1.428049 2.703515 Rho 0.1089214E-01 |GRAD(Rho)| 0.2822730E-12 GRAD(Rho)x -0.1913206E-12 GRAD(Rho)y 0.1686134E-12 GRAD(Rho)z 0.1210122E-12 Laplacian 0.4786005E-01 (-1/4)Del**2(Rho)) -0.1196501E-01 Diamond 0.1029323E-02 Metallicity 0.7706001E+00 Ellipticity -0.7214358E+00 Gb(Abramov) 0.9513381E-02 Vb(Abramov) -0.7061750E-02 Hb(Abramov) 0.2451631E-02 Ex_ueg -0.1783212E-02 Ec_ueg -0.4086711E-03 Delta_ex -0.2079664E-02 Delta_ec 0.2396010E-03 Delta_et -0.2061923E-02 Pxc 0.4363440E+01 Qxc -0.8679697E+01 3,+3 101 3 -1 1.472235 1.585122 -2.052132 Rho 0.5399076E-02 |GRAD(Rho)| 0.1886851E-12 GRAD(Rho)x 0.1338493E-12 GRAD(Rho)y -0.1261200E-12 GRAD(Rho)z 0.4219237E-13 Laplacian 0.2156272E-01 (-1/4)Del**2(Rho)) -0.5390680E-02 Diamond 0.6469301E-03 Metallicity 0.5310173E+00 Ellipticity 0.3489009E+01 Gb(Abramov) 0.4070877E-02 Vb(Abramov) -0.2751075E-02 Hb(Abramov) 0.1319802E-02 Ex_ueg -0.6995374E-03 Ec_ueg -0.1641269E-03 Delta_ex -0.1163098E-02 Delta_ec 0.8127690E-03 Delta_et -0.4463323E-02 Pxc 0.4262175E+01 Qxc -0.1431032E+01 3,-1 102 3 -1 1.729010 -0.762472 -1.695267 Rho 0.2519427E-01 |GRAD(Rho)| 0.1380865E-16 GRAD(Rho)x 0.1305002E-16 GRAD(Rho)y 0.3472488E-17 GRAD(Rho)z -0.2884021E-17 Laplacian 0.9764586E-01 (-1/4)Del**2(Rho)) -0.2441147E-01 Diamond 0.1860645E-01 Metallicity 0.1528020E+01 Ellipticity 0.1161990E+00 Gb(Abramov) 0.2249118E-01 Vb(Abramov) -0.2057089E-01 Hb(Abramov) 0.1920287E-02 Ex_ueg -0.5454909E-02 Ec_ueg -0.1098500E-02 Delta_ex -0.6698163E-02 Delta_ec 0.2750626E-02 Delta_et -0.2407863E-01 Pxc 0.4965777E+01 Qxc -0.2435142E+01 3,-1 103 3 -1 1.729010 -0.762472 1.695267 Rho 0.2519427E-01 |GRAD(Rho)| 0.1317168E-13 GRAD(Rho)x 0.1010917E-13 GRAD(Rho)y 0.2087981E-14 GRAD(Rho)z 0.8181579E-14 Laplacian 0.9764586E-01 (-1/4)Del**2(Rho)) -0.2441147E-01 Diamond 0.1860645E-01 Metallicity 0.1528020E+01 Ellipticity 0.1161990E+00 Gb(Abramov) 0.2249118E-01 Vb(Abramov) -0.2057089E-01 Hb(Abramov) 0.1920287E-02 Ex_ueg -0.5454909E-02 Ec_ueg -0.1098500E-02 Delta_ex -0.6698163E-02 Delta_ec 0.2750626E-02 Delta_et -0.2407863E-01 Pxc 0.4965777E+01 Qxc -0.2435142E+01 3,-1 104 3 -1 1.472235 1.585122 2.052132 Rho 0.5399076E-02 |GRAD(Rho)| 0.1886832E-12 GRAD(Rho)x 0.1338479E-12 GRAD(Rho)y -0.1261195E-12 GRAD(Rho)z -0.4218966E-13 Laplacian 0.2156272E-01 (-1/4)Del**2(Rho)) -0.5390680E-02 Diamond 0.6469301E-03 Metallicity 0.5310173E+00 Ellipticity 0.3489009E+01 Gb(Abramov) 0.4070877E-02 Vb(Abramov) -0.2751075E-02 Hb(Abramov) 0.1319802E-02 Ex_ueg -0.6995374E-03 Ec_ueg -0.1641269E-03 Delta_ex -0.1163098E-02 Delta_ec 0.8127690E-03 Delta_et -0.4463323E-02 Pxc 0.4262175E+01 Qxc -0.1431032E+01 3,-1 105 3 -1 3.964535 -0.702304 -2.211206 Rho 0.2169328E+00 |GRAD(Rho)| 0.6742454E-13 GRAD(Rho)x -0.6472481E-13 GRAD(Rho)y -0.1430860E-14 GRAD(Rho)z 0.1883403E-13 Laplacian 0.7739996E+00 (-1/4)Del**2(Rho)) -0.1934999E+00 Diamond 0.2440981E+01 Metallicity 0.6972916E+01 Ellipticity 0.4425132E-02 Gb(Abramov) 0.3538764E+00 Vb(Abramov) -0.5142528E+00 Hb(Abramov) -0.1603764E+00 Ex_ueg -0.9626875E-01 Ec_ueg -0.1285914E-01 Delta_ex -0.9119620E-01 Delta_ec 0.1779050E-01 Delta_et -0.2459708E+00 Pxc 0.7486408E+01 Qxc -0.5126117E+01 3,-1 106 3 -1 3.964535 -0.702304 2.211206 Rho 0.2169328E+00 |GRAD(Rho)| 0.8352091E-15 GRAD(Rho)x 0.5254586E-15 GRAD(Rho)y -0.6417765E-15 GRAD(Rho)z 0.9793056E-16 Laplacian 0.7739996E+00 (-1/4)Del**2(Rho)) -0.1934999E+00 Diamond 0.2440981E+01 Metallicity 0.6972916E+01 Ellipticity 0.4425132E-02 Gb(Abramov) 0.3538764E+00 Vb(Abramov) -0.5142528E+00 Hb(Abramov) -0.1603764E+00 Ex_ueg -0.9626875E-01 Ec_ueg -0.1285914E-01 Delta_ex -0.9119620E-01 Delta_ec 0.1779050E-01 Delta_et -0.2459708E+00 Pxc 0.7486408E+01 Qxc -0.5126117E+01 3,-1 107 3 -1 1.100734 -0.119594 -3.495780 Rho 0.7201382E-01 |GRAD(Rho)| 0.2092973E-16 GRAD(Rho)x -0.8185726E-17 GRAD(Rho)y 0.4524572E-17 GRAD(Rho)z 0.1872366E-16 Laplacian 0.2887327E+00 (-1/4)Del**2(Rho)) -0.7218318E-01 Diamond 0.2383118E+00 Metallicity 0.2974931E+01 Ellipticity 0.1445893E-01 Gb(Abramov) 0.8391212E-01 Vb(Abramov) -0.9564105E-01 Hb(Abramov) -0.1172893E-01 Ex_ueg -0.2212786E-01 Ec_ueg -0.3663721E-02 Delta_ex -0.2603032E-01 Delta_ec 0.8482198E-02 Delta_et -0.9802528E-01 Pxc 0.6039723E+01 Qxc -0.3068817E+01 3,-1 108 3 -1 -0.564366 -3.133573 1.773294 Rho 0.2184724E+00 |GRAD(Rho)| 0.3296357E-15 GRAD(Rho)x -0.3226044E-15 GRAD(Rho)y 0.3781155E-16 GRAD(Rho)z -0.5618200E-16 Laplacian 0.8238944E+00 (-1/4)Del**2(Rho)) -0.2059736E+00 Diamond 0.2593140E+01 Metallicity 0.6628307E+01 Ellipticity 0.8340307E-02 Gb(Abramov) 0.3648584E+00 Vb(Abramov) -0.5237433E+00 Hb(Abramov) -0.1588848E+00 Ex_ueg -0.9718081E-01 Ec_ueg -0.1296368E-01 Delta_ex -0.9708693E-01 Delta_ec 0.1860453E-01 Delta_et -0.2561980E+00 Pxc 0.7496390E+01 Qxc -0.5218456E+01 3,-1 109 3 -1 -0.564366 -3.133573 -1.773294 Rho 0.2184724E+00 |GRAD(Rho)| 0.7170322E-16 GRAD(Rho)x -0.5220433E-16 GRAD(Rho)y -0.4716957E-16 GRAD(Rho)z 0.1382358E-16 Laplacian 0.8238944E+00 (-1/4)Del**2(Rho)) -0.2059736E+00 Diamond 0.2593140E+01 Metallicity 0.6628307E+01 Ellipticity 0.8340307E-02 Gb(Abramov) 0.3648584E+00 Vb(Abramov) -0.5237433E+00 Hb(Abramov) -0.1588848E+00 Ex_ueg -0.9718081E-01 Ec_ueg -0.1296368E-01 Delta_ex -0.9708693E-01 Delta_ec 0.1860453E-01 Delta_et -0.2561980E+00 Pxc 0.7496390E+01 Qxc -0.5218456E+01 3,-1 110 3 +1 1.444024 1.690079 -1.983392 Rho 0.5391398E-02 |GRAD(Rho)| 0.1054160E-16 GRAD(Rho)x -0.8793949E-17 GRAD(Rho)y 0.1851065E-18 GRAD(Rho)z -0.5810117E-17 Laplacian 0.2209784E-01 (-1/4)Del**2(Rho)) -0.5524460E-02 Diamond 0.5834685E-03 Metallicity 0.5169307E+00 Ellipticity -0.4114595E+01 Gb(Abramov) 0.4158934E-02 Vb(Abramov) -0.2793408E-02 Hb(Abramov) 0.1365526E-02 Ex_ueg -0.6982114E-03 Ec_ueg -0.1637950E-03 Delta_ex -0.1125940E-02 Delta_ec 0.7156136E-03 Delta_et -0.3967358E-02 Pxc 0.4262716E+01 Qxc -0.1573390E+01 3,+1 111 3 +3 1.194595 0.963038 -1.646979 Rho 0.3968597E-02 |GRAD(Rho)| 0.1651787E-16 GRAD(Rho)x 0.1032253E-16 GRAD(Rho)y 0.9695301E-17 GRAD(Rho)z -0.8502146E-17 Laplacian 0.1583368E-01 (-1/4)Del**2(Rho)) -0.3958419E-02 Diamond 0.1074511E-03 Metallicity 0.4329386E+00 Ellipticity -0.4456895E+00 Gb(Abramov) 0.2924572E-02 Vb(Abramov) -0.1890724E-02 Hb(Abramov) 0.1033848E-02 Ex_ueg -0.4640531E-03 Ec_ueg -0.1028010E-03 Delta_ex -0.5472025E-03 Delta_ec 0.1302481E-03 Delta_et -0.8115911E-03 Pxc 0.4514093E+01 Qxc -0.4201232E+01 3,+3 112 3 +3 1.194595 0.963038 1.646979 Rho 0.3968597E-02 |GRAD(Rho)| 0.6865733E-17 GRAD(Rho)x -0.1014107E-17 GRAD(Rho)y 0.4264039E-17 GRAD(Rho)z 0.5284681E-17 Laplacian 0.1583368E-01 (-1/4)Del**2(Rho)) -0.3958419E-02 Diamond 0.1074511E-03 Metallicity 0.4329386E+00 Ellipticity -0.4456895E+00 Gb(Abramov) 0.2924572E-02 Vb(Abramov) -0.1890724E-02 Hb(Abramov) 0.1033848E-02 Ex_ueg -0.4640531E-03 Ec_ueg -0.1028010E-03 Delta_ex -0.5472025E-03 Delta_ec 0.1302481E-03 Delta_et -0.8115911E-03 Pxc 0.4514093E+01 Qxc -0.4201232E+01 3,+3 113 3 +1 1.444024 1.690079 1.983392 Rho 0.5391398E-02 |GRAD(Rho)| 0.6948991E-15 GRAD(Rho)x -0.1108894E-15 GRAD(Rho)y 0.6141926E-15 GRAD(Rho)z -0.3055418E-15 Laplacian 0.2209784E-01 (-1/4)Del**2(Rho)) -0.5524460E-02 Diamond 0.5834685E-03 Metallicity 0.5169307E+00 Ellipticity -0.4114595E+01 Gb(Abramov) 0.4158934E-02 Vb(Abramov) -0.2793408E-02 Hb(Abramov) 0.1365526E-02 Ex_ueg -0.6982114E-03 Ec_ueg -0.1637950E-03 Delta_ex -0.1125940E-02 Delta_ec 0.7156136E-03 Delta_et -0.3967358E-02 Pxc 0.4262716E+01 Qxc -0.1573390E+01 3,+1 114 3 +1 1.036793 2.518168 -0.522948 Rho 0.2507877E-01 |GRAD(Rho)| 0.7182817E-16 GRAD(Rho)x -0.3847077E-16 GRAD(Rho)y -0.4852415E-16 GRAD(Rho)z 0.3639633E-16 Laplacian 0.9470870E-01 (-1/4)Del**2(Rho)) -0.2367717E-01 Diamond 0.1110307E-01 Metallicity 0.1563389E+01 Ellipticity -0.2583967E+01 Gb(Abramov) 0.2195422E-01 Vb(Abramov) -0.2023127E-01 Hb(Abramov) 0.1722952E-02 Ex_ueg -0.5421591E-02 Ec_ueg -0.1092681E-02 Delta_ex -0.5750664E-02 Delta_ec 0.1348865E-02 Delta_et -0.1197517E-01 Pxc 0.4961732E+01 Qxc -0.4263337E+01 3,+1 115 3 +1 1.036793 2.518168 0.522948 Rho 0.2507877E-01 |GRAD(Rho)| 0.1567878E-16 GRAD(Rho)x 0.1311121E-16 GRAD(Rho)y 0.6706452E-17 GRAD(Rho)z 0.5379920E-17 Laplacian 0.9470870E-01 (-1/4)Del**2(Rho)) -0.2367717E-01 Diamond 0.1110307E-01 Metallicity 0.1563389E+01 Ellipticity -0.2583967E+01 Gb(Abramov) 0.2195422E-01 Vb(Abramov) -0.2023127E-01 Hb(Abramov) 0.1722952E-02 Ex_ueg -0.5421591E-02 Ec_ueg -0.1092681E-02 Delta_ex -0.5750664E-02 Delta_ec 0.1348865E-02 Delta_et -0.1197517E-01 Pxc 0.4961732E+01 Qxc -0.4263337E+01 3,+1 116 3 +1 1.564388 1.274212 -2.273335 Rho 0.5240601E-02 |GRAD(Rho)| 0.7310580E-17 GRAD(Rho)x 0.2393397E-18 GRAD(Rho)y -0.6907940E-17 GRAD(Rho)z -0.2380685E-17 Laplacian 0.2107763E-01 (-1/4)Del**2(Rho)) -0.5269407E-02 Diamond 0.4607895E-03 Metallicity 0.5169238E+00 Ellipticity -0.2003068E+01 Gb(Abramov) 0.3966918E-02 Vb(Abramov) -0.2664430E-02 Hb(Abramov) 0.1302489E-02 Ex_ueg -0.6722949E-03 Ec_ueg -0.1572815E-03 Delta_ex -0.1002763E-02 Delta_ec 0.5659228E-03 Delta_et -0.3156424E-02 Pxc 0.4274470E+01 Qxc -0.1771908E+01 3,+1 117 3 +1 1.564388 1.274212 2.273335 Rho 0.5240601E-02 |GRAD(Rho)| 0.1200863E-16 GRAD(Rho)x -0.1095242E-16 GRAD(Rho)y -0.2109845E-17 GRAD(Rho)z 0.4449746E-17 Laplacian 0.2107763E-01 (-1/4)Del**2(Rho)) -0.5269407E-02 Diamond 0.4607895E-03 Metallicity 0.5169238E+00 Ellipticity -0.2003068E+01 Gb(Abramov) 0.3966918E-02 Vb(Abramov) -0.2664430E-02 Hb(Abramov) 0.1302489E-02 Ex_ueg -0.6722949E-03 Ec_ueg -0.1572815E-03 Delta_ex -0.1002763E-02 Delta_ec 0.5659228E-03 Delta_et -0.3156424E-02 Pxc 0.4274470E+01 Qxc -0.1771908E+01 3,+1 118 3 +1 -0.347403 2.766180 -0.000000 Rho 0.2565284E-01 |GRAD(Rho)| 0.8843097E-16 GRAD(Rho)x 0.3795796E-16 GRAD(Rho)y -0.7091290E-16 GRAD(Rho)z -0.3675038E-16 Laplacian 0.9706995E-01 (-1/4)Del**2(Rho)) -0.2426749E-01 Diamond 0.1359585E-01 Metallicity 0.1583996E+01 Ellipticity -0.6066037E+01 Gb(Abramov) 0.2258493E-01 Vb(Abramov) -0.2090236E-01 Hb(Abramov) 0.1682563E-02 Ex_ueg -0.5587690E-02 Ec_ueg -0.1121639E-02 Delta_ex -0.6125300E-02 Delta_ec 0.1729920E-02 Delta_et -0.1534906E-01 Pxc 0.4981716E+01 Qxc -0.3540800E+01 3,+1 119 3 -1 0.028184 0.789023 -0.000000 Rho 0.1779215E+00 |GRAD(Rho)| 0.1293350E-12 GRAD(Rho)x 0.1212238E-12 GRAD(Rho)y 0.4488732E-13 GRAD(Rho)z 0.4180223E-14 Laplacian 0.7266698E+00 (-1/4)Del**2(Rho)) -0.1816674E+00 Diamond 0.2123422E+01 Metallicity 0.5337324E+01 Ellipticity 0.7510921E-02 Gb(Abramov) 0.2827146E+00 Vb(Abramov) -0.3837618E+00 Hb(Abramov) -0.1010472E+00 Ex_ueg -0.7390771E-01 Ec_ueg -0.1025426E-01 Delta_ex -0.8392513E-01 Delta_ec 0.2212410E-01 Delta_et -0.3139356E+00 Pxc 0.7207515E+01 Qxc -0.3793380E+01 3,-1 120 3 -1 0.024693 0.823465 3.237286 Rho 0.1270723E+00 |GRAD(Rho)| 0.8370605E-13 GRAD(Rho)x -0.6712152E-14 GRAD(Rho)y -0.7228868E-13 GRAD(Rho)z 0.4166529E-13 Laplacian 0.5203581E+00 (-1/4)Del**2(Rho)) -0.1300895E+00 Diamond 0.8575797E+00 Metallicity 0.4253331E+01 Ellipticity 0.8063146E-02 Gb(Abramov) 0.1789453E+00 Vb(Abramov) -0.2278011E+00 Hb(Abramov) -0.4885579E-01 Ex_ueg -0.4718309E-01 Ec_ueg -0.6992402E-02 Delta_ex -0.5359360E-01 Delta_ec 0.1360322E-01 Delta_et -0.1762996E+00 Pxc 0.6747766E+01 Qxc -0.3939773E+01 3,-1 121 3 -1 0.024693 0.823465 -3.237286 Rho 0.1270723E+00 |GRAD(Rho)| 0.7751281E-16 GRAD(Rho)x 0.3154435E-16 GRAD(Rho)y 0.7079840E-16 GRAD(Rho)z -0.8809143E-18 Laplacian 0.5203581E+00 (-1/4)Del**2(Rho)) -0.1300895E+00 Diamond 0.8575797E+00 Metallicity 0.4253331E+01 Ellipticity 0.8063146E-02 Gb(Abramov) 0.1789453E+00 Vb(Abramov) -0.2278011E+00 Hb(Abramov) -0.4885579E-01 Ex_ueg -0.4718309E-01 Ec_ueg -0.6992402E-02 Delta_ex -0.5359360E-01 Delta_ec 0.1360322E-01 Delta_et -0.1762996E+00 Pxc 0.6747766E+01 Qxc -0.3939773E+01 3,-1 122 3 +1 0.317877 -1.273433 -2.589579 Rho 0.3088315E-01 |GRAD(Rho)| 0.2753401E-14 GRAD(Rho)x -0.7602845E-15 GRAD(Rho)y 0.1438064E-14 GRAD(Rho)z -0.2221521E-14 Laplacian 0.1220509E+00 (-1/4)Del**2(Rho)) -0.3051271E-01 Diamond 0.2085027E-01 Metallicity 0.1716360E+01 Ellipticity -0.4506878E+01 Gb(Abramov) 0.2907027E-01 Vb(Abramov) -0.2762783E-01 Hb(Abramov) 0.1442440E-02 Ex_ueg -0.7156167E-02 Ec_ueg -0.1389250E-02 Delta_ex -0.7993131E-02 Delta_ec 0.1996828E-02 Delta_et -0.1854862E-01 Pxc 0.5151099E+01 Qxc -0.4002915E+01 3,+1 123 3 +1 0.317877 -1.273433 2.589579 Rho 0.3088315E-01 |GRAD(Rho)| 0.2748242E-14 GRAD(Rho)x -0.7624043E-15 GRAD(Rho)y 0.1459237E-14 GRAD(Rho)z 0.2200501E-14 Laplacian 0.1220509E+00 (-1/4)Del**2(Rho)) -0.3051271E-01 Diamond 0.2085027E-01 Metallicity 0.1716360E+01 Ellipticity -0.4506878E+01 Gb(Abramov) 0.2907027E-01 Vb(Abramov) -0.2762783E-01 Hb(Abramov) 0.1442440E-02 Ex_ueg -0.7156167E-02 Ec_ueg -0.1389250E-02 Delta_ex -0.7993131E-02 Delta_ec 0.1996828E-02 Delta_et -0.1854862E-01 Pxc 0.5151099E+01 Qxc -0.4002915E+01 3,+1 124 3 -1 2.565704 -0.386562 -2.711410 Rho 0.1739264E+00 |GRAD(Rho)| 0.1469276E-12 GRAD(Rho)x 0.8931213E-13 GRAD(Rho)y -0.5738671E-13 GRAD(Rho)z 0.1015767E-12 Laplacian 0.6549590E+00 (-1/4)Del**2(Rho)) -0.1637398E+00 Diamond 0.1579396E+01 Metallicity 0.5701751E+01 Ellipticity 0.4525958E-01 Gb(Abramov) 0.2647604E+00 Vb(Abramov) -0.3657810E+00 Hb(Abramov) -0.1010206E+00 Ex_ueg -0.7170329E-01 Ec_ueg -0.9992358E-02 Delta_ex -0.7291872E-01 Delta_ec 0.1591602E-01 Delta_et -0.2156043E+00 Pxc 0.7175813E+01 Qxc -0.4581467E+01 3,-1 125 3 -1 2.565704 -0.386562 2.711410 Rho 0.1739264E+00 |GRAD(Rho)| 0.3106598E-15 GRAD(Rho)x -0.1761422E-15 GRAD(Rho)y 0.9950265E-16 GRAD(Rho)z 0.2357598E-15 Laplacian 0.6549590E+00 (-1/4)Del**2(Rho)) -0.1637398E+00 Diamond 0.1579396E+01 Metallicity 0.5701751E+01 Ellipticity 0.4525958E-01 Gb(Abramov) 0.2647604E+00 Vb(Abramov) -0.3657810E+00 Hb(Abramov) -0.1010206E+00 Ex_ueg -0.7170329E-01 Ec_ueg -0.9992358E-02 Delta_ex -0.7291872E-01 Delta_ec 0.1591602E-01 Delta_et -0.2156043E+00 Pxc 0.7175813E+01 Qxc -0.4581467E+01 3,-1 126 3 -1 2.800181 -1.639591 -2.007505 Rho 0.1883768E+00 |GRAD(Rho)| 0.7624111E-13 GRAD(Rho)x -0.4447113E-14 GRAD(Rho)y -0.7196842E-13 GRAD(Rho)z -0.2476845E-13 Laplacian 0.7051350E+00 (-1/4)Del**2(Rho)) -0.1762837E+00 Diamond 0.1869388E+01 Metallicity 0.6049508E+01 Ellipticity 0.4882085E-01 Gb(Abramov) 0.2952608E+00 Vb(Abramov) -0.4142379E+00 Hb(Abramov) -0.1189771E+00 Ex_ueg -0.7975447E-01 Ec_ueg -0.1094398E-01 Delta_ex -0.8008542E-01 Delta_ec 0.1675020E-01 Delta_et -0.2286768E+00 Pxc 0.7287519E+01 Qxc -0.4781161E+01 3,-1 127 3 +1 -1.147781 1.353323 -0.671437 Rho 0.1132778E-01 |GRAD(Rho)| 0.1423061E-16 GRAD(Rho)x 0.9080193E-17 GRAD(Rho)y -0.6506907E-17 GRAD(Rho)z 0.8815919E-17 Laplacian 0.4288988E-01 (-1/4)Del**2(Rho)) -0.1072247E-01 Diamond 0.1690585E-02 Metallicity 0.9179800E+00 Ellipticity -0.1638540E+01 Gb(Abramov) 0.8788815E-02 Vb(Abramov) -0.6855161E-02 Hb(Abramov) 0.1933654E-02 Ex_ueg -0.1878934E-02 Ec_ueg -0.4286267E-03 Delta_ex -0.2108489E-02 Delta_ec 0.6138552E-03 Delta_et -0.4493053E-02 Pxc 0.4383615E+01 Qxc -0.3434831E+01 3,+1 128 3 +1 -1.147781 1.353323 0.671437 Rho 0.1132778E-01 |GRAD(Rho)| 0.1038548E-16 GRAD(Rho)x 0.6742382E-17 GRAD(Rho)y 0.7434408E-17 GRAD(Rho)z 0.2669848E-17 Laplacian 0.4288988E-01 (-1/4)Del**2(Rho)) -0.1072247E-01 Diamond 0.1690585E-02 Metallicity 0.9179800E+00 Ellipticity -0.1638540E+01 Gb(Abramov) 0.8788815E-02 Vb(Abramov) -0.6855161E-02 Hb(Abramov) 0.1933654E-02 Ex_ueg -0.1878934E-02 Ec_ueg -0.4286267E-03 Delta_ex -0.2108489E-02 Delta_ec 0.6138552E-03 Delta_et -0.4493053E-02 Pxc 0.4383615E+01 Qxc -0.3434831E+01 3,+1 129 3 -1 1.100734 -0.119594 3.495780 Rho 0.7201382E-01 |GRAD(Rho)| 0.4641375E-14 GRAD(Rho)x -0.2584303E-14 GRAD(Rho)y 0.3493872E-14 GRAD(Rho)z -0.1629908E-14 Laplacian 0.2887327E+00 (-1/4)Del**2(Rho)) -0.7218318E-01 Diamond 0.2383118E+00 Metallicity 0.2974931E+01 Ellipticity 0.1445893E-01 Gb(Abramov) 0.8391212E-01 Vb(Abramov) -0.9564105E-01 Hb(Abramov) -0.1172893E-01 Ex_ueg -0.2212786E-01 Ec_ueg -0.3663721E-02 Delta_ex -0.2603032E-01 Delta_ec 0.8482198E-02 Delta_et -0.9802528E-01 Pxc 0.6039723E+01 Qxc -0.3068817E+01 3,-1 130 3 -1 0.146714 -1.157358 -3.589566 Rho 0.1214744E+00 |GRAD(Rho)| 0.1279452E-15 GRAD(Rho)x -0.2955467E-16 GRAD(Rho)y 0.1132314E-15 GRAD(Rho)z -0.5172195E-16 Laplacian 0.4514821E+00 (-1/4)Del**2(Rho)) -0.1128705E+00 Diamond 0.7141933E+00 Metallicity 0.4547580E+01 Ellipticity 0.4637552E-01 Gb(Abramov) 0.1607950E+00 Vb(Abramov) -0.2087194E+00 Hb(Abramov) -0.4792444E-01 Ex_ueg -0.4443221E-01 Ec_ueg -0.6643337E-02 Delta_ex -0.4612276E-01 Delta_ec 0.1214959E-01 Delta_et -0.1566531E+00 Pxc 0.6688236E+01 Qxc -0.3796241E+01 3,-1 131 3 -1 0.146714 -1.157358 3.589566 Rho 0.1214744E+00 |GRAD(Rho)| 0.2732523E-15 GRAD(Rho)x -0.4698153E-16 GRAD(Rho)y 0.2631901E-15 GRAD(Rho)z 0.5648482E-16 Laplacian 0.4514821E+00 (-1/4)Del**2(Rho)) -0.1128705E+00 Diamond 0.7141933E+00 Metallicity 0.4547580E+01 Ellipticity 0.4637552E-01 Gb(Abramov) 0.1607950E+00 Vb(Abramov) -0.2087194E+00 Hb(Abramov) -0.4792444E-01 Ex_ueg -0.4443221E-01 Ec_ueg -0.6643337E-02 Delta_ex -0.4612276E-01 Delta_ec 0.1214959E-01 Delta_et -0.1566531E+00 Pxc 0.6688236E+01 Qxc -0.3796241E+01 3,-1 132 3 -1 1.357003 2.051441 0.000000 Rho 0.3950393E-01 |GRAD(Rho)| 0.7891097E-16 GRAD(Rho)x -0.7132250E-16 GRAD(Rho)y -0.3340211E-16 GRAD(Rho)z -0.4933715E-17 Laplacian 0.1543312E+00 (-1/4)Del**2(Rho)) -0.3858281E-01 Diamond 0.5784992E-01 Metallicity 0.2045942E+01 Ellipticity 0.4929318E-02 Gb(Abramov) 0.3887824E-01 Vb(Abramov) -0.3917366E-01 Hb(Abramov) -0.2954254E-03 Ex_ueg -0.9936624E-02 Ec_ueg -0.1843485E-02 Delta_ex -0.1204027E-01 Delta_ec 0.4717663E-02 Delta_et -0.4673972E-01 Pxc 0.5390130E+01 Qxc -0.2552167E+01 3,-1 133 3 -1 2.800181 -1.639591 2.007505 Rho 0.1883768E+00 |GRAD(Rho)| 0.1547557E-15 GRAD(Rho)x 0.4971067E-16 GRAD(Rho)y -0.1269601E-15 GRAD(Rho)z 0.7320736E-16 Laplacian 0.7051350E+00 (-1/4)Del**2(Rho)) -0.1762837E+00 Diamond 0.1869388E+01 Metallicity 0.6049508E+01 Ellipticity 0.4882085E-01 Gb(Abramov) 0.2952608E+00 Vb(Abramov) -0.4142379E+00 Hb(Abramov) -0.1189771E+00 Ex_ueg -0.7975447E-01 Ec_ueg -0.1094398E-01 Delta_ex -0.8008542E-01 Delta_ec 0.1675020E-01 Delta_et -0.2286768E+00 Pxc 0.7287519E+01 Qxc -0.4781161E+01 3,-1 134 3 -1 3.234217 3.145108 -0.000000 Rho 0.2178947E+00 |GRAD(Rho)| 0.1506861E-14 GRAD(Rho)x 0.1421877E-14 GRAD(Rho)y -0.4988956E-15 GRAD(Rho)z 0.4905394E-18 Laplacian 0.7921450E+00 (-1/4)Del**2(Rho)) -0.1980362E+00 Diamond 0.2504132E+01 Metallicity 0.6863615E+01 Ellipticity 0.1087262E-02 Gb(Abramov) 0.3585649E+00 Vb(Abramov) -0.5190936E+00 Hb(Abramov) -0.1605287E+00 Ex_ueg -0.9683833E-01 Ec_ueg -0.1292444E-01 Delta_ex -0.9339585E-01 Delta_ec 0.1810484E-01 Delta_et -0.2500784E+00 Pxc 0.7492653E+01 Qxc -0.5158611E+01 3,-1 135 3 +1 0.551543 3.451101 -0.000000 Rho 0.1198218E-01 |GRAD(Rho)| 0.2036805E-16 GRAD(Rho)x -0.1341885E-18 GRAD(Rho)y -0.6249985E-17 GRAD(Rho)z -0.1938498E-16 Laplacian 0.5577005E-01 (-1/4)Del**2(Rho)) -0.1394251E-01 Diamond 0.1762793E-02 Metallicity 0.7752446E+00 Ellipticity -0.1111439E+01 Gb(Abramov) 0.1109649E-01 Vb(Abramov) -0.8250457E-02 Hb(Abramov) 0.2846028E-02 Ex_ueg -0.2025037E-02 Ec_ueg -0.4587466E-03 Delta_ex -0.2604942E-02 Delta_ec 0.4822788E-03 Delta_et -0.3800795E-02 Pxc 0.4414283E+01 Qxc -0.5401320E+01 3,+1 136 3 -1 -1.368456 2.591835 -1.634107 Rho 0.1268342E+00 |GRAD(Rho)| 0.4870060E-15 GRAD(Rho)x 0.4396440E-15 GRAD(Rho)y 0.2093256E-15 GRAD(Rho)z -0.8413578E-17 Laplacian 0.4840009E+00 (-1/4)Del**2(Rho)) -0.1210002E+00 Diamond 0.8027431E+00 Metallicity 0.4558562E+01 Ellipticity 0.9931084E-01 Gb(Abramov) 0.1725980E+00 Vb(Abramov) -0.2241957E+00 Hb(Abramov) -0.5159776E-01 Ex_ueg -0.4706525E-01 Ec_ueg -0.6977512E-02 Delta_ex -0.4991221E-01 Delta_ec 0.1281141E-01 Delta_et -0.1662640E+00 Pxc 0.6745277E+01 Qxc -0.3895918E+01 3,-1 137 3 -1 0.619121 -3.906920 -2.205314 Rho 0.2137708E+00 |GRAD(Rho)| 0.8856898E-14 GRAD(Rho)x -0.5570089E-14 GRAD(Rho)y -0.6885009E-14 GRAD(Rho)z -0.1241140E-15 Laplacian 0.7960881E+00 (-1/4)Del**2(Rho)) -0.1990220E+00 Diamond 0.2449300E+01 Metallicity 0.6615552E+01 Ellipticity 0.1820246E-01 Gb(Abramov) 0.3521215E+00 Vb(Abramov) -0.5052209E+00 Hb(Abramov) -0.1530994E+00 Ex_ueg -0.9440239E-01 Ec_ueg -0.1264484E-01 Delta_ex -0.9333679E-01 Delta_ec 0.1818089E-01 Delta_et -0.2503996E+00 Pxc 0.7465684E+01 Qxc -0.5133784E+01 3,-1 138 3 -1 0.130959 -0.446909 0.733851 Rho 0.1742991E+00 |GRAD(Rho)| 0.1981196E-15 GRAD(Rho)x -0.6242898E-16 GRAD(Rho)y -0.1350284E-15 GRAD(Rho)z 0.1308486E-15 Laplacian 0.7190891E+00 (-1/4)Del**2(Rho)) -0.1797723E+00 Diamond 0.2041321E+01 Metallicity 0.5211816E+01 Ellipticity 0.2129181E-01 Gb(Abramov) 0.2760049E+00 Vb(Abramov) -0.3722374E+00 Hb(Abramov) -0.9623258E-01 Ex_ueg -0.7190824E-01 Ec_ueg -0.1001675E-01 Delta_ex -0.8257074E-01 Delta_ec 0.2187321E-01 Delta_et -0.3090275E+00 Pxc 0.7178798E+01 Qxc -0.3774972E+01 3,-1 139 3 -1 0.619121 -3.906920 2.205314 Rho 0.2137708E+00 |GRAD(Rho)| 0.3246328E-14 GRAD(Rho)x -0.8873111E-15 GRAD(Rho)y 0.2971798E-14 GRAD(Rho)z -0.9590310E-15 Laplacian 0.7960881E+00 (-1/4)Del**2(Rho)) -0.1990220E+00 Diamond 0.2449300E+01 Metallicity 0.6615552E+01 Ellipticity 0.1820246E-01 Gb(Abramov) 0.3521215E+00 Vb(Abramov) -0.5052209E+00 Hb(Abramov) -0.1530994E+00 Ex_ueg -0.9440239E-01 Ec_ueg -0.1264484E-01 Delta_ex -0.9333679E-01 Delta_ec 0.1818089E-01 Delta_et -0.2503996E+00 Pxc 0.7465684E+01 Qxc -0.5133784E+01 3,-1 140 3 -1 0.466336 3.343440 -1.509626 Rho 0.1573320E+00 |GRAD(Rho)| 0.6832917E-14 GRAD(Rho)x -0.1949667E-15 GRAD(Rho)y -0.5208114E-14 GRAD(Rho)z 0.4418856E-14 Laplacian 0.6135405E+00 (-1/4)Del**2(Rho)) -0.1533851E+00 Diamond 0.1303308E+01 Metallicity 0.5149896E+01 Ellipticity 0.6425591E-01 Gb(Abramov) 0.2339097E+00 Vb(Abramov) -0.3144342E+00 Hb(Abramov) -0.8052452E-01 Ex_ueg -0.6272989E-01 Ec_ueg -0.8914509E-02 Delta_ex -0.6654339E-01 Delta_ec 0.1515893E-01 Delta_et -0.2025474E+00 Pxc 0.7036831E+01 Qxc -0.4389716E+01 3,-1 141 3 -1 0.466336 3.343440 1.509626 Rho 0.1573320E+00 |GRAD(Rho)| 0.6863102E-14 GRAD(Rho)x -0.1260385E-16 GRAD(Rho)y -0.5193437E-14 GRAD(Rho)z -0.4486673E-14 Laplacian 0.6135405E+00 (-1/4)Del**2(Rho)) -0.1533851E+00 Diamond 0.1303308E+01 Metallicity 0.5149896E+01 Ellipticity 0.6425591E-01 Gb(Abramov) 0.2339097E+00 Vb(Abramov) -0.3144342E+00 Hb(Abramov) -0.8052452E-01 Ex_ueg -0.6272989E-01 Ec_ueg -0.8914509E-02 Delta_ex -0.6654339E-01 Delta_ec 0.1515893E-01 Delta_et -0.2025474E+00 Pxc 0.7036831E+01 Qxc -0.4389716E+01 3,-1 142 3 -1 3.135195 -0.754834 -0.913852 Rho 0.1290501E+00 |GRAD(Rho)| 0.1128110E-11 GRAD(Rho)x 0.8226313E-13 GRAD(Rho)y -0.4918427E-14 GRAD(Rho)z 0.1125096E-11 Laplacian 0.5456414E+00 (-1/4)Del**2(Rho)) -0.1364104E+00 Diamond 0.9129113E+00 Metallicity 0.4162012E+01 Ellipticity 0.9301569E-02 Gb(Abramov) 0.1855638E+00 Vb(Abramov) -0.2347173E+00 Hb(Abramov) -0.4915348E-01 Ex_ueg -0.4816480E-01 Ec_ueg -0.7116236E-02 Delta_ex -0.5636856E-01 Delta_ec 0.1414245E-01 Delta_et -0.1836197E+00 Pxc 0.6768296E+01 Qxc -0.3985770E+01 3,-1 143 3 -1 3.135195 -0.754834 0.913852 Rho 0.1290501E+00 |GRAD(Rho)| 0.5034778E-13 GRAD(Rho)x -0.1578364E-13 GRAD(Rho)y -0.3717650E-13 GRAD(Rho)z 0.3006132E-13 Laplacian 0.5456414E+00 (-1/4)Del**2(Rho)) -0.1364104E+00 Diamond 0.9129113E+00 Metallicity 0.4162012E+01 Ellipticity 0.9301569E-02 Gb(Abramov) 0.1855638E+00 Vb(Abramov) -0.2347173E+00 Hb(Abramov) -0.4915348E-01 Ex_ueg -0.4816480E-01 Ec_ueg -0.7116236E-02 Delta_ex -0.5636856E-01 Delta_ec 0.1414245E-01 Delta_et -0.1836197E+00 Pxc 0.6768296E+01 Qxc -0.3985770E+01 3,-1 144 3 -1 -1.368456 2.591835 1.634107 Rho 0.1268342E+00 |GRAD(Rho)| 0.4435565E-13 GRAD(Rho)x 0.3443762E-13 GRAD(Rho)y -0.1124918E-13 GRAD(Rho)z 0.2559160E-13 Laplacian 0.4840009E+00 (-1/4)Del**2(Rho)) -0.1210002E+00 Diamond 0.8027431E+00 Metallicity 0.4558562E+01 Ellipticity 0.9931084E-01 Gb(Abramov) 0.1725980E+00 Vb(Abramov) -0.2241957E+00 Hb(Abramov) -0.5159776E-01 Ex_ueg -0.4706525E-01 Ec_ueg -0.6977512E-02 Delta_ex -0.4991221E-01 Delta_ec 0.1281141E-01 Delta_et -0.1662640E+00 Pxc 0.6745277E+01 Qxc -0.3895918E+01 3,-1 145 3 -1 -0.727584 3.548052 0.804542 Rho 0.1265205E+00 |GRAD(Rho)| 0.2808606E-15 GRAD(Rho)x 0.2776913E-16 GRAD(Rho)y 0.2135878E-16 GRAD(Rho)z 0.2786671E-15 Laplacian 0.4811829E+00 (-1/4)Del**2(Rho)) -0.1202957E+00 Diamond 0.7898553E+00 Metallicity 0.4566369E+01 Ellipticity 0.5306013E-01 Gb(Abramov) 0.1717496E+00 Vb(Abramov) -0.2232035E+00 Hb(Abramov) -0.5145387E-01 Ex_ueg -0.4691008E-01 Ec_ueg -0.6957896E-02 Delta_ex -0.4951908E-01 Delta_ec 0.1261393E-01 Delta_et -0.1634009E+00 Pxc 0.6741992E+01 Qxc -0.3925747E+01 3,-1 146 3 -1 -0.740312 3.795227 2.309481 Rho 0.2229506E+00 |GRAD(Rho)| 0.8679827E-15 GRAD(Rho)x 0.1748005E-15 GRAD(Rho)y -0.7753130E-15 GRAD(Rho)z -0.3488963E-15 Laplacian 0.8225223E+00 (-1/4)Del**2(Rho)) -0.2056306E+00 Diamond 0.2661979E+01 Metallicity 0.6867729E+01 Ellipticity 0.3340315E-02 Gb(Abramov) 0.3724562E+00 Vb(Abramov) -0.5392819E+00 Hb(Abramov) -0.1668257E+00 Ex_ueg -0.9984582E-01 Ec_ueg -0.1326850E-01 Delta_ex -0.9748972E-01 Delta_ec 0.1856242E-01 Delta_et -0.2562855E+00 Pxc 0.7525025E+01 Qxc -0.5251994E+01 3,-1 147 3 -1 -0.740312 3.795227 -2.309481 Rho 0.2229506E+00 |GRAD(Rho)| 0.6239800E-13 GRAD(Rho)x 0.1713324E-13 GRAD(Rho)y -0.4467330E-13 GRAD(Rho)z 0.4005319E-13 Laplacian 0.8225223E+00 (-1/4)Del**2(Rho)) -0.2056306E+00 Diamond 0.2661979E+01 Metallicity 0.6867729E+01 Ellipticity 0.3340315E-02 Gb(Abramov) 0.3724562E+00 Vb(Abramov) -0.5392819E+00 Hb(Abramov) -0.1668257E+00 Ex_ueg -0.9984582E-01 Ec_ueg -0.1326850E-01 Delta_ex -0.9748972E-01 Delta_ec 0.1856242E-01 Delta_et -0.2562855E+00 Pxc 0.7525025E+01 Qxc -0.5251994E+01 3,-1 148 3 +3 0.532838 3.303724 0.000000 Rho 0.1194205E-01 |GRAD(Rho)| 0.2408445E-16 GRAD(Rho)x 0.5932346E-17 GRAD(Rho)y -0.1038485E-16 GRAD(Rho)z 0.2090509E-16 Laplacian 0.5470489E-01 (-1/4)Del**2(Rho)) -0.1367622E-01 Diamond 0.1369164E-02 Metallicity 0.7859318E+00 Ellipticity -0.8394109E+00 Gb(Abramov) 0.1090891E-01 Vb(Abramov) -0.8141601E-02 Hb(Abramov) 0.2767311E-02 Ex_ueg -0.2015998E-02 Ec_ueg -0.4568943E-03 Delta_ex -0.2450444E-02 Delta_ec 0.2902980E-03 Delta_et -0.2497586E-02 Pxc 0.4412394E+01 Qxc -0.8441134E+01 3,+3 149 3 -1 0.130959 -0.446909 -0.733851 Rho 0.1742991E+00 |GRAD(Rho)| 0.2351453E-15 GRAD(Rho)x 0.8366642E-16 GRAD(Rho)y -0.1971593E-15 GRAD(Rho)z -0.9706405E-16 Laplacian 0.7190891E+00 (-1/4)Del**2(Rho)) -0.1797723E+00 Diamond 0.2041321E+01 Metallicity 0.5211816E+01 Ellipticity 0.2129181E-01 Gb(Abramov) 0.2760049E+00 Vb(Abramov) -0.3722374E+00 Hb(Abramov) -0.9623258E-01 Ex_ueg -0.7190824E-01 Ec_ueg -0.1001675E-01 Delta_ex -0.8257074E-01 Delta_ec 0.2187321E-01 Delta_et -0.3090275E+00 Pxc 0.7178798E+01 Qxc -0.3774972E+01 3,-1 150 3 -1 -1.067644 -0.078187 -0.000000 Rho 0.2164454E+00 |GRAD(Rho)| 0.4468574E-13 GRAD(Rho)x 0.4468397E-13 GRAD(Rho)y 0.3952185E-15 GRAD(Rho)z 0.4481206E-16 Laplacian 0.8687090E+00 (-1/4)Del**2(Rho)) -0.2171772E+00 Diamond 0.3149078E+01 Metallicity 0.6189459E+01 Ellipticity 0.2306269E-02 Gb(Abramov) 0.3688197E+00 Vb(Abramov) -0.5204622E+00 Hb(Abramov) -0.1516425E+00 Ex_ueg -0.9598044E-01 Ec_ueg -0.1282607E-01 Delta_ex -0.1048423E+00 Delta_ec 0.2452630E-01 Delta_et -0.3564416E+00 Pxc 0.7483233E+01 Qxc -0.4274690E+01 3,-1 151 3 -1 2.728588 1.910317 -0.708811 Rho 0.1796821E+00 |GRAD(Rho)| 0.1366711E-15 GRAD(Rho)x -0.1027959E-16 GRAD(Rho)y 0.4629543E-16 GRAD(Rho)z 0.1281798E-15 Laplacian 0.7232877E+00 (-1/4)Del**2(Rho)) -0.1808219E+00 Diamond 0.1786358E+01 Metallicity 0.5451010E+01 Ellipticity 0.3259141E-01 Gb(Abramov) 0.2848250E+00 Vb(Abramov) -0.3888280E+00 Hb(Abramov) -0.1040030E+00 Ex_ueg -0.7488445E-01 Ec_ueg -0.1036996E-01 Delta_ex -0.8097348E-01 Delta_ec 0.1704451E-01 Delta_et -0.2305524E+00 Pxc 0.7221283E+01 Qxc -0.4750708E+01 3,-1 152 3 -1 -0.727584 3.548052 -0.804542 Rho 0.1265205E+00 |GRAD(Rho)| 0.3646503E-14 GRAD(Rho)x 0.7558888E-15 GRAD(Rho)y -0.9967206E-15 GRAD(Rho)z -0.3425225E-14 Laplacian 0.4811829E+00 (-1/4)Del**2(Rho)) -0.1202957E+00 Diamond 0.7898553E+00 Metallicity 0.4566369E+01 Ellipticity 0.5306013E-01 Gb(Abramov) 0.1717496E+00 Vb(Abramov) -0.2232035E+00 Hb(Abramov) -0.5145387E-01 Ex_ueg -0.4691008E-01 Ec_ueg -0.6957896E-02 Delta_ex -0.4951908E-01 Delta_ec 0.1261393E-01 Delta_et -0.1634009E+00 Pxc 0.6741992E+01 Qxc -0.3925747E+01 3,-1 153 3 -1 -2.175552 1.480177 -1.229104 Rho 0.3202371E+00 |GRAD(Rho)| 0.1725134E-14 GRAD(Rho)x -0.7028364E-15 GRAD(Rho)y 0.1531728E-14 GRAD(Rho)z -0.3686698E-15 Laplacian -0.1622251E+01 (-1/4)Del**2(Rho)) 0.4055628E+00 Diamond 0.5707629E+01 Metallicity -0.6367189E+01 Ellipticity 0.2853386E-02 Gb(Abramov) 0.1600073E+00 Vb(Abramov) -0.7255774E+00 Hb(Abramov) -0.5655701E+00 Ex_ueg -0.1618132E+00 Ec_ueg -0.2016243E-01 Delta_ex 0.1614756E+00 Delta_ec 0.5681285E-01 Delta_et -0.1348249E+01 Pxc 0.8025478E+01 Qxc 0.2842237E+01 3,-1 154 3 -1 -2.175552 1.480177 1.229104 Rho 0.3202371E+00 |GRAD(Rho)| 0.1427087E-14 GRAD(Rho)x -0.7040330E-15 GRAD(Rho)y 0.1236408E-14 GRAD(Rho)z 0.1104959E-15 Laplacian -0.1622251E+01 (-1/4)Del**2(Rho)) 0.4055628E+00 Diamond 0.5707629E+01 Metallicity -0.6367189E+01 Ellipticity 0.2853386E-02 Gb(Abramov) 0.1600073E+00 Vb(Abramov) -0.7255774E+00 Hb(Abramov) -0.5655701E+00 Ex_ueg -0.1618132E+00 Ec_ueg -0.2016243E-01 Delta_ex 0.1614756E+00 Delta_ec 0.5681285E-01 Delta_et -0.1348249E+01 Pxc 0.8025478E+01 Qxc 0.2842237E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 75 70 109 76 72 137 61 96 144 97 145 141 146 103 143 84 133 125 106 68 121 62 107 130 134 132 151 87 88 89 67 69 66 120 131 129 99 108 71 74 77 139 102 81 142 124 126 105 95 94 136 147 140 152 149 150 54 53 119 138 101 51 48 153 154 104 1 1 1 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 14 14 14 15 16 18 19 21 21 23 25 13 24 26 33 39 41 5 15 23 25 34 40 43 16 22 27 35 38 44 13 18 28 29 39 8 15 20 27 31 40 9 16 19 25 32 38 16 17 24 32 35 37 13 20 22 29 33 42 15 18 21 30 31 34 36 36 45 46 36 36 20 23 28 46 45 27 2.302683 1.953974 1.752341 2.312451 1.961547 1.761117 1.759168 2.405242 1.973928 1.954637 1.972135 1.882076 1.743825 2.654757 1.946423 2.181955 1.812074 1.843853 1.755950 2.343883 1.956178 1.756819 2.199665 1.990882 1.753841 2.451249 1.822340 1.822340 2.087602 2.087602 1.759168 2.343883 1.756819 1.956178 1.990882 2.199665 2.302683 1.752341 1.953974 1.961547 2.312451 1.761117 2.654757 2.181955 1.946423 1.843853 1.812074 1.755950 2.405242 1.954637 1.973928 1.743825 1.882076 1.972135 1.748148 1.670909 1.798077 1.798077 1.741207 1.748148 3.252579 3.039013 3.039013 0.995506 0.995506 3.252579 2.303163 1.954514 1.752362 2.313039 1.962208 1.761140 1.759189 2.405646 1.975768 1.955296 1.972775 1.882718 1.743835 2.655210 1.946966 2.182655 1.812306 1.844356 1.755996 2.344353 1.956691 1.756884 2.200378 1.991579 1.753860 2.451632 1.822813 1.822813 2.088259 2.088259 1.759202 2.344353 1.756886 1.956689 1.991579 2.200376 2.303166 1.752367 1.954506 1.962207 2.313038 1.761154 2.655210 2.182687 1.946967 1.844356 1.812305 1.755995 2.405645 1.955293 1.975768 1.743836 1.882720 1.972777 1.748195 1.670933 1.804249 1.804249 1.741218 1.748196 3.260717 3.046188 3.046188 0.995577 0.995578 3.260717 27 25 21 27 23 20 21 27 23 29 23 23 21 29 23 25 24 22 26 27 23 21 25 24 23 27 23 24 25 25 23 27 21 23 24 25 29 22 23 23 27 21 29 26 23 22 23 26 27 24 23 21 23 23 21 22 23 23 21 21 35 33 33 18 19 35 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 Mo O Mo Mo Mo Mo Mo O O Mo Mo Mo O O O O O O O O O O O O O O O O O O O O O O O V O O O O O O O O H H 2.2030 -0.7931 2.2717 2.2084 2.2072 2.2918 2.2072 -0.7908 -0.7931 2.2030 2.2084 2.2717 -1.1268 -0.8605 -1.1194 -1.1268 -0.7535 -0.9296 -0.7464 -0.8826 -0.7764 -0.9454 -0.7764 -0.9499 -0.9296 -0.7535 -0.8826 -0.7464 -0.9132 -0.7631 -0.9151 -0.9497 -0.8836 -0.9144 -0.8836 1.9676 -0.7958 -0.9132 -0.9497 -0.9151 -0.7958 -0.8041 -0.7631 -0.8041 0.3034 0.3034 1.9673 1.9627 1.9494 1.9650 1.9764 1.9359 1.9764 1.9648 1.9627 1.9673 1.9650 1.9494 1.9584 1.9846 1.9572 1.9584 1.9682 1.9356 1.9685 1.9502 1.8735 1.9340 1.8735 1.9376 1.9356 1.9682 1.9502 1.9685 1.9495 1.9676 1.9475 1.9436 1.9562 1.9410 1.9562 1.9421 1.9622 1.9495 1.9436 1.9475 1.9622 1.9630 1.9676 1.9630 0.5427 0.5427 6.1136 4.8018 6.0993 6.1148 6.1090 6.0897 6.1090 4.7965 4.8018 6.1136 6.1148 6.0993 5.1401 4.8468 5.1328 5.1401 4.7553 4.9700 4.7481 4.9049 4.8755 4.9870 4.8755 4.9884 4.9700 4.7553 4.9049 4.7481 4.9375 4.7647 4.9410 4.9795 4.8994 4.9468 4.8994 6.0885 4.8053 4.9375 4.9795 4.9410 4.8053 4.8118 4.7647 4.8118 0.1540 0.1540 3.7161 0.0287 3.6796 3.7117 3.7074 3.6826 3.7074 0.0295 0.0287 3.7161 3.7117 3.6796 0.0283 0.0290 0.0294 0.0283 0.0300 0.0240 0.0298 0.0275 0.0275 0.0244 0.0275 0.0240 0.0240 0.0300 0.0275 0.0298 0.0262 0.0308 0.0266 0.0265 0.0280 0.0266 0.0280 3.0019 0.0284 0.0262 0.0265 0.0266 0.0284 0.0293 0.0308 0.0293 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 Mo O Mo Mo Mo Mo Mo O O Mo Mo Mo O O O O O O O O O O O O O O O O O O O O O O O V O O O O O O O O H H 3.136834 -1.071852 3.163815 3.141667 3.141276 3.149780 3.141276 -1.067549 -1.071852 3.136834 3.141667 3.163815 -1.160382 -0.783132 -1.150034 -1.160382 -1.040549 -1.216628 -1.030327 -1.168602 -0.753679 -1.237587 -0.753679 -1.225838 -1.216628 -1.040549 -1.168602 -1.030327 -1.188368 -1.037409 -1.181534 -1.205618 -1.163311 -1.196052 -1.163311 2.036590 -1.074146 -1.188368 -1.205618 -1.181534 -1.074146 -1.084722 -1.037409 -1.084722 0.030444 0.030444 2.347538 -0.868367 2.353250 2.348244 2.347652 2.360538 2.347652 -0.849840 -0.868367 2.347538 2.348244 2.353250 -0.849349 -0.662936 -0.843171 -0.849349 -0.839323 -0.920471 -0.832910 -0.927651 -0.890892 -0.932265 -0.890892 -0.915597 -0.920471 -0.839323 -0.927651 -0.832910 -0.981720 -0.805186 -0.966027 -0.980692 -0.964341 -0.958351 -0.964341 1.531740 -0.874976 -0.981720 -0.980692 -0.966027 -0.874976 -0.871402 -0.805186 -0.871402 0.311563 0.311563 2.430139 -0.839349 2.438046 2.426177 2.432922 2.438813 2.432922 -0.805509 -0.839349 2.430139 2.426177 2.438046 -0.882769 -0.666959 -0.877487 -0.882769 -0.845008 -1.015833 -0.853855 -0.985101 -0.971977 -1.048159 -0.971977 -1.004804 -1.015833 -0.845008 -0.985101 -0.853855 -0.990839 -0.775000 -1.013464 -1.063195 -0.968748 -1.008829 -0.968748 1.505114 -0.855049 -0.990839 -1.063195 -1.013464 -0.855049 -0.848155 -0.775000 -0.848155 0.414966 0.414966 -24.25985798 1.74988143 0.00000000 24.32288622 66.44749102 21.47735406 0.00000000 -24.50502511 0.00000000 -41.94246592 -263.2210 359.5185 -117.3598 -309.9553 -60.8531 -391.8707 Mar11-2024 12:47:53 Nodes: 1 Procs: 1 Mar11-2024 12:47:53 Nodes: 1 Procs: 1 0 Mar11-2024 12:47:53 Nodes: 1 Procs: 1 Mar11-2024 12:47:54 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar11-2024 12:47:54 Nodes: 1 Procs: 1 Mar11-2024 12:47:55 Nodes: 1 Procs: 1 Vanadium (TZP, 2p frozen) 0 Mar11-2024 12:47:56 Nodes: 1 Procs: 1 Mar11-2024 12:47:56 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar11-2024 12:47:57 Nodes: 1 Procs: 28 *** (NO TITLE) *** -7 -14.31102886 -14.39593267 -14.39866281 -14.39992044 -14.40048154 -14.40074202 -14.40088493 -14.40095795 -14.40099646 -14.40099681 -14.40097484 -14.40095906 -14.40096257 -14.40098387 GEOMETRY CONVERGED