ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Feb20-2021 15:53:15 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.32 0.04 0.38 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 Feb20-2021 15:53:15 Nodes: 1 Procs: 1 Feb20-2021 15:53:15 Nodes: 1 Procs: 1 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Feb20-2021 15:53:16 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.73 0.04 0.80 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 4.000 0.000 0.000 -58.387 -4.007 0.717 9.945 67.810 -34.613 -0.700 15.214 100.731 -3.028 2.850 24.886 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 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -58.3867 -34.6130 -4.0068 -3.0277 -0.6997 0.7169 2.8504 9.9454 15.2144 24.8857 67.8102 100.7305 1 Nb 0.0000 3.0000 6.0000 4.0000 0.0000 Feb20-2021 15:53:15 Nodes: 1 Procs: 1 Feb20-2021 15:53:15 Nodes: 1 Procs: 1 0 Feb20-2021 15:53:16 Nodes: 1 Procs: 1 Feb20-2021 15:53:16 Nodes: 1 Procs: 1 Niobium (TZP, 3d frozen) 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Feb20-2021 15:53:17 Hydrogen (TZP) kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 kimik2220 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 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 kimik2222 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.44 0.01 0.48 1 2 3 1 2 3 1 2.000 0.000 0.000 4.000 0.000 0.000 0.000 -24.020 24.654 804.880 -9.089 9.585 104.336 29.005 S S S P P P D S P P S D P S 1 1 2 2 1 3 3 2.00 4.00 0.00 0.00 0.00 0.00 0.00 -24.0201 -9.0888 9.5852 24.6539 29.0045 104.3364 804.8804 1 O -0.0000 2.0000 4.0000 0.0000 0.0000 Feb20-2021 15:53:15 Nodes: 1 Procs: 1 Feb20-2021 15:53:15 Nodes: 1 Procs: 1 0 Feb20-2021 15:53:16 Nodes: 1 Procs: 1 Feb20-2021 15:53:16 Nodes: 1 Procs: 1 Niobium (TZP, 3d frozen) 0 Feb20-2021 15:53:17 Nodes: 1 Procs: 1 Feb20-2021 15:53:17 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Feb20-2021 15:53:19 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 1143.23604 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123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -6.119 -6.028 -5.996 -5.972 -5.909 -5.843 -5.823 -5.803 -5.737 -5.586 -2.201 -2.114 -1.872 -1.845 -1.815 -1.652 -1.467 -1.431 -1.311 -1.290 A A A A A A A A A A A A A A A A A A A A 0.00000000044876 0.00026053132873 0.00011494489399 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 41 41 41 41 41 41 41 41 1 1 1 1 1 -6.645940 -1.536520 -3.016639 -8.023110 -0.107734 -0.908218 -4.521561 -2.335705 1.297441 -2.935523 -3.919312 -0.576421 -8.121154 -1.121414 1.654806 -5.730669 1.134118 -2.224037 0.159709 -2.812450 -1.528759 -3.115399 -0.212601 2.396884 -0.582365 -5.646009 -1.025447 -7.770911 -4.046226 -4.196834 -1.642984 -1.537310 0.074349 -7.815170 -4.995824 -1.375040 -5.596130 -0.001476 0.709727 -4.363461 -1.368929 -1.142293 -8.177243 -6.254880 1.282904 -9.028610 -2.527978 -1.932184 -6.921721 -3.658947 2.420105 -9.169669 -3.531096 0.702650 -6.033202 -1.055910 3.611540 -2.996120 1.063496 -0.149257 -10.696371 -1.043820 0.063588 -0.183666 -3.854020 1.245530 -5.580408 -4.934952 0.416160 -6.708608 -2.536177 -0.278080 -5.393788 -3.882473 -2.262353 -0.897257 -3.757029 -0.401704 -7.380955 -3.412943 -2.575305 -3.367415 -0.553031 0.443250 -6.321328 -1.689400 1.981432 -6.214072 -0.429757 -1.520514 -4.775643 -3.460824 -0.494050 -7.631179 -4.730615 0.532075 -9.037998 -1.684529 -0.115892 -0.986270 -1.051619 -0.464989 -2.763443 0.687149 2.547789 -0.525639 -5.725296 -1.997128 -5.837365 0.894494 1.017630 -7.685821 -3.620069 3.031393 1 3 -3 -6.645940 -1.536520 -3.016639 Rho 0.3190132E+03 3,-3 2 3 -3 -8.023110 -0.107734 -0.908218 Rho 0.3189972E+03 3,-3 3 3 -3 -4.521561 -2.335705 1.297441 Rho 0.3189210E+03 3,-3 4 3 -3 -2.935523 -3.919312 -0.576421 Rho 0.3189512E+03 3,-3 5 3 -3 -8.121154 -1.121414 1.654806 Rho 0.3190242E+03 3,-3 6 3 -3 -5.730669 1.134118 -2.224037 Rho 0.3192631E+03 3,-3 7 3 -3 0.159709 -2.812450 -1.528759 Rho 0.3191866E+03 3,-3 8 3 -3 -3.115399 -0.212601 2.396884 Rho 0.3187992E+03 3,-3 9 3 -3 -0.582365 -5.646009 -1.025447 Rho 0.3186992E+03 3,-3 10 3 -3 -7.770911 -4.046226 -4.196834 Rho 0.3192491E+03 3,-3 11 3 -3 -1.642984 -1.537310 0.074349 Rho 0.3186477E+03 3,-3 12 3 -3 -7.815170 -4.995824 -1.375040 Rho 0.3190057E+03 3,-3 13 3 -3 -5.596130 -0.001476 0.709727 Rho 0.3185555E+03 3,-3 14 3 -3 -4.363461 -1.368929 -1.142293 Rho 0.3188943E+03 3,-3 15 3 -3 -8.177243 -6.254880 1.282904 Rho 0.3192502E+03 3,-3 16 3 -3 -9.028610 -2.527978 -1.932184 Rho 0.3189943E+03 3,-3 17 3 -3 -6.921721 -3.658947 2.420105 Rho 0.3186677E+03 3,-3 18 3 -3 -9.169669 -3.531096 0.702650 Rho 0.3189921E+03 3,-3 19 3 -3 -6.033202 -1.055910 3.611540 Rho 0.3193013E+03 3,-3 20 3 -3 -2.996120 1.063496 -0.149257 Rho 0.3193561E+03 3,-3 21 3 -3 -10.696371 -1.043820 0.063588 Rho 0.3192371E+03 3,-3 22 3 -3 -0.183666 -3.854020 1.245530 Rho 0.3192130E+03 3,-3 23 3 -3 -5.580408 -4.934952 0.416160 Rho 0.3190337E+03 3,-3 24 3 -3 -6.708608 -2.536177 -0.278080 Rho 0.3188494E+03 3,-3 25 3 -3 -5.393788 -3.882473 -2.262353 Rho 0.3190312E+03 3,-3 26 3 -3 -0.897257 -3.757029 -0.401704 Rho 0.1107176E+06 3,-3 27 3 -3 -7.380955 -3.412943 -2.575305 Rho 0.1107180E+06 3,-3 28 3 -3 -3.367415 -0.553031 0.443250 Rho 0.1107179E+06 3,-3 29 3 -3 -6.321328 -1.689400 1.981432 Rho 0.1107177E+06 3,-3 30 3 -3 -6.214072 -0.429757 -1.520514 Rho 0.1107179E+06 3,-3 31 3 -3 -4.775643 -3.460824 -0.494050 Rho 0.1107181E+06 3,-3 32 3 -3 -7.631179 -4.730615 0.532075 Rho 0.1107179E+06 3,-3 33 3 -3 -9.037998 -1.684529 -0.115892 Rho 0.1107180E+06 3,-3 34 3 -3 -0.986270 -1.051619 -0.464989 Rho 0.4658286E+00 3,-3 35 3 -3 -2.763443 0.687149 2.547789 Rho 0.4723919E+00 3,-3 36 3 -3 -0.525639 -5.725296 -1.997128 Rho 0.4754163E+00 3,-3 37 3 -3 -5.837365 0.894494 1.017630 Rho 0.4702765E+00 3,-3 38 3 -3 -7.685821 -3.620069 3.031393 Rho 0.4694261E+00 3,-3 39 3 +1 -7.957254 -2.980015 0.158539 Rho 0.2140044E-01 |GRAD(Rho)| 0.1336295E-14 GRAD(Rho)x -0.1241383E-14 GRAD(Rho)y 0.4875344E-15 GRAD(Rho)z -0.8344215E-16 Laplacian 0.6896091E-01 (-1/4)Del**2(Rho)) -0.1724023E-01 Diamond 0.6416691E-02 Metallicity 0.1648344E+01 Ellipticity -0.3917236E+01 Gb(Abramov) 0.1622979E-01 Vb(Abramov) -0.1521935E-01 Hb(Abramov) 0.1010438E-02 Ex_ueg -0.4388155E-02 Ec_ueg -0.9092478E-03 Delta_ex -0.3999720E-02 Delta_ec 0.9636162E-03 Delta_et -0.8253774E-02 Pxc 0.4826137E+01 Qxc -0.4150739E+01 3,+1 40 3 +3 -7.653124 -1.645312 -1.610361 Rho 0.1142385E-01 |GRAD(Rho)| 0.1706920E-15 GRAD(Rho)x 0.1006827E-15 GRAD(Rho)y -0.7177918E-16 GRAD(Rho)z 0.1176711E-15 Laplacian 0.3868633E-01 (-1/4)Del**2(Rho)) -0.9671583E-02 Diamond 0.6871335E-03 Metallicity 0.1032150E+01 Ellipticity -0.8625358E+00 Gb(Abramov) 0.8111476E-02 Vb(Abramov) -0.6551369E-02 Hb(Abramov) 0.1560107E-02 Ex_ueg -0.1900209E-02 Ec_ueg -0.4330374E-03 Delta_ex -0.1642023E-02 Delta_ec 0.8238686E-04 Delta_et -0.9411476E-03 Pxc 0.4388095E+01 Qxc -0.1993065E+02 3,+3 41 3 +1 -7.839704 -2.548058 -1.109862 Rho 0.2090382E-01 |GRAD(Rho)| 0.6668363E-14 GRAD(Rho)x -0.3660571E-14 GRAD(Rho)y -0.1499367E-14 GRAD(Rho)z -0.5368350E-14 Laplacian 0.6649457E-01 (-1/4)Del**2(Rho)) -0.1662364E-01 Diamond 0.6022853E-02 Metallicity 0.1643878E+01 Ellipticity -0.4271539E+01 Gb(Abramov) 0.1563697E-01 Vb(Abramov) -0.1465030E-01 Hb(Abramov) 0.9866736E-03 Ex_ueg -0.4252907E-02 Ec_ueg -0.8847758E-03 Delta_ex -0.3836684E-02 Delta_ec 0.9372577E-03 Delta_et -0.7980676E-02 Pxc 0.4806762E+01 Qxc -0.4093520E+01 3,+1 42 3 +1 -7.720704 -1.574233 -1.703812 Rho 0.1144551E-01 |GRAD(Rho)| 0.5606139E-15 GRAD(Rho)x 0.3271433E-15 GRAD(Rho)y -0.2529599E-15 GRAD(Rho)z 0.3785189E-15 Laplacian 0.4021654E-01 (-1/4)Del**2(Rho)) -0.1005413E-01 Diamond 0.9042781E-03 Metallicity 0.9960173E+00 Ellipticity -0.1101143E+01 Gb(Abramov) 0.8371772E-02 Vb(Abramov) -0.6689409E-02 Hb(Abramov) 0.1682363E-02 Ex_ueg -0.1905015E-02 Ec_ueg -0.4340326E-03 Delta_ex -0.1765825E-02 Delta_ec 0.1889876E-03 Delta_et -0.1662945E-02 Pxc 0.4389107E+01 Qxc -0.9343606E+01 3,+1 43 3 -1 -7.835839 -2.126672 -0.203392 Rho 0.3815711E-01 |GRAD(Rho)| 0.6261899E-16 GRAD(Rho)x 0.3469023E-16 GRAD(Rho)y -0.5112776E-16 GRAD(Rho)z -0.1018224E-16 Laplacian 0.1545483E+00 (-1/4)Del**2(Rho)) -0.3863708E-01 Diamond 0.5468040E-01 Metallicity 0.1928300E+01 Ellipticity 0.7149715E-03 Gb(Abramov) 0.3817537E-01 Vb(Abramov) -0.3771366E-01 Hb(Abramov) 0.4617117E-03 Ex_ueg -0.9487513E-02 Ec_ueg -0.1771546E-02 Delta_ex -0.1191880E-01 Delta_ec 0.4660990E-02 Delta_et -0.4573914E-01 Pxc 0.5355499E+01 Qxc -0.2557139E+01 3,-1 44 3 +1 -7.578148 -1.852227 0.552045 Rho 0.2224167E-01 |GRAD(Rho)| 0.6671051E-16 GRAD(Rho)x 0.3916475E-16 GRAD(Rho)y -0.3433566E-16 GRAD(Rho)z -0.4168306E-16 Laplacian 0.7501671E-01 (-1/4)Del**2(Rho)) -0.1875418E-01 Diamond 0.6848290E-02 Metallicity 0.1615850E+01 Ellipticity -0.2542139E+01 Gb(Abramov) 0.1755344E-01 Vb(Abramov) -0.1635270E-01 Hb(Abramov) 0.1200737E-02 Ex_ueg -0.4619642E-02 Ec_ueg -0.9508653E-03 Delta_ex -0.4331694E-02 Delta_ec 0.9318710E-03 Delta_et -0.8097413E-02 Pxc 0.4858356E+01 Qxc -0.4648383E+01 3,+1 45 3 +1 -5.175770 -0.572609 -0.384409 Rho 0.2624428E-01 |GRAD(Rho)| 0.1757295E-16 GRAD(Rho)x 0.7849918E-17 GRAD(Rho)y 0.8761631E-17 GRAD(Rho)z 0.1305455E-16 Laplacian 0.9737304E-01 (-1/4)Del**2(Rho)) -0.2434326E-01 Diamond 0.1216505E-01 Metallicity 0.1640208E+01 Ellipticity -0.2847583E+01 Gb(Abramov) 0.2288351E-01 Vb(Abramov) -0.2142376E-01 Hb(Abramov) 0.1459753E-02 Ex_ueg -0.5760117E-02 Ec_ueg -0.1151564E-02 Delta_ex -0.5987564E-02 Delta_ec 0.1388613E-02 Delta_et -0.1245534E-01 Pxc 0.5001996E+01 Qxc -0.4311904E+01 3,+1 46 3 +1 -6.201690 -1.172090 0.099053 Rho 0.1504958E-01 |GRAD(Rho)| 0.3688748E-11 GRAD(Rho)x 0.1209334E-11 GRAD(Rho)y 0.2522357E-11 GRAD(Rho)z 0.2404598E-11 Laplacian 0.5040098E-01 (-1/4)Del**2(Rho)) -0.1260024E-01 Diamond 0.3151175E-02 Metallicity 0.1254242E+01 Ellipticity -0.2986057E+01 Gb(Abramov) 0.1103412E-01 Vb(Abramov) -0.9467999E-02 Hb(Abramov) 0.1566123E-02 Ex_ueg -0.2744210E-02 Ec_ueg -0.6021168E-03 Delta_ex -0.2715605E-02 Delta_ec 0.8047640E-03 Delta_et -0.6274119E-02 Pxc 0.4557605E+01 Qxc -0.3374412E+01 3,+1 47 3 +1 -6.945806 -3.229722 1.016100 Rho 0.1671214E-01 |GRAD(Rho)| 0.2446993E-16 GRAD(Rho)x -0.8136826E-17 GRAD(Rho)y -0.2021460E-16 GRAD(Rho)z -0.1113281E-16 Laplacian 0.5296848E-01 (-1/4)Del**2(Rho)) -0.1324212E-01 Diamond 0.3369313E-02 Metallicity 0.1421180E+01 Ellipticity -0.2499599E+01 Gb(Abramov) 0.1196465E-01 Vb(Abramov) -0.1068719E-01 Hb(Abramov) 0.1277467E-02 Ex_ueg -0.3155691E-02 Ec_ueg -0.6812454E-03 Delta_ex -0.2848673E-02 Delta_ec 0.6950589E-03 Delta_et -0.5638905E-02 Pxc 0.4632238E+01 Qxc -0.4098463E+01 3,+1 48 3 -1 -1.964019 -3.837984 -0.491039 Rho 0.9934422E-01 |GRAD(Rho)| 0.2501621E-15 GRAD(Rho)x -0.2450161E-15 GRAD(Rho)y -0.3988509E-16 GRAD(Rho)z -0.3094127E-16 Laplacian 0.4233146E+00 (-1/4)Del**2(Rho)) -0.1058286E+00 Diamond 0.5234390E+00 Metallicity 0.3468867E+01 Ellipticity 0.7314579E-01 Gb(Abramov) 0.1317367E+00 Vb(Abramov) -0.1576447E+00 Hb(Abramov) -0.2590803E-01 Ex_ueg -0.3398145E-01 Ec_ueg -0.5285344E-02 Delta_ex -0.4120926E-01 Delta_ec 0.1185559E-01 Delta_et -0.1471194E+00 Pxc 0.6429372E+01 Qxc -0.3475935E+01 3,-1 49 3 +1 -7.446910 -1.392540 -0.588331 Rho 0.2138144E-01 |GRAD(Rho)| 0.4752423E-16 GRAD(Rho)x -0.1286858E-16 GRAD(Rho)y 0.4282015E-16 GRAD(Rho)z -0.1610548E-16 Laplacian 0.6909464E-01 (-1/4)Del**2(Rho)) -0.1727366E-01 Diamond 0.6258139E-02 Metallicity 0.1642721E+01 Ellipticity -0.3340003E+01 Gb(Abramov) 0.1624507E-01 Vb(Abramov) -0.1521648E-01 Hb(Abramov) 0.1028587E-02 Ex_ueg -0.4382961E-02 Ec_ueg -0.9083103E-03 Delta_ex -0.3984686E-02 Delta_ec 0.9265239E-03 Delta_et -0.7950194E-02 Pxc 0.4825401E+01 Qxc -0.4300684E+01 3,+1 50 3 -1 -7.269784 -1.394212 1.795064 Rho 0.1446964E+00 |GRAD(Rho)| 0.5660517E-15 GRAD(Rho)x -0.5340780E-15 GRAD(Rho)y 0.1823899E-15 GRAD(Rho)z -0.4369335E-16 Laplacian 0.5741219E+00 (-1/4)Del**2(Rho)) -0.1435305E+00 Diamond 0.1109683E+01 Metallicity 0.4786728E+01 Ellipticity 0.4487907E-01 Gb(Abramov) 0.2101938E+00 Vb(Abramov) -0.2768572E+00 Hb(Abramov) -0.6666338E-01 Ex_ueg -0.5610421E-01 Ec_ueg -0.8104877E-02 Delta_ex -0.6106594E-01 Delta_ec 0.1461220E-01 Delta_et -0.1933387E+00 Pxc 0.6922277E+01 Qxc -0.4179107E+01 3,-1 51 3 -1 -1.287763 -2.617189 -0.157635 Rho 0.4383655E-01 |GRAD(Rho)| 0.5922073E-15 GRAD(Rho)x 0.2495512E-15 GRAD(Rho)y -0.5273034E-15 GRAD(Rho)z -0.1019059E-15 Laplacian 0.1849738E+00 (-1/4)Del**2(Rho)) -0.4624345E-01 Diamond 0.8612256E-01 Metallicity 0.2030315E+01 Ellipticity 0.3041002E-01 Gb(Abramov) 0.4647710E-01 Vb(Abramov) -0.4671075E-01 Hb(Abramov) -0.2336479E-03 Ex_ueg -0.1141564E-01 Ec_ueg -0.2077126E-02 Delta_ex -0.1512795E-01 Delta_ec 0.6223847E-02 Delta_et -0.6351809E-01 Pxc 0.5495882E+01 Qxc -0.2430643E+01 3,-1 52 3 -1 -5.251005 -0.917268 -1.312907 Rho 0.8995901E-01 |GRAD(Rho)| 0.1521468E-15 GRAD(Rho)x 0.9130338E-16 GRAD(Rho)y -0.1216441E-15 GRAD(Rho)z 0.3879411E-17 Laplacian 0.3578537E+00 (-1/4)Del**2(Rho)) -0.8946343E-01 Diamond 0.3914938E+00 Metallicity 0.3477886E+01 Ellipticity 0.2713028E-01 Gb(Abramov) 0.1114996E+00 Vb(Abramov) -0.1335357E+00 Hb(Abramov) -0.2203613E-01 Ex_ueg -0.2976994E-01 Ec_ueg -0.4720931E-02 Delta_ex -0.3402726E-01 Delta_ec 0.1020390E-01 Delta_et -0.1240279E+00 Pxc 0.6305947E+01 Qxc -0.3334730E+01 3,-1 53 3 +1 -4.753197 -1.011208 0.935035 Rho 0.2422699E-01 |GRAD(Rho)| 0.3318352E-13 GRAD(Rho)x 0.3108562E-13 GRAD(Rho)y 0.7132599E-14 GRAD(Rho)z -0.9162780E-14 Laplacian 0.8861317E-01 (-1/4)Del**2(Rho)) -0.2215329E-01 Diamond 0.8630834E-02 Metallicity 0.1577420E+01 Ellipticity -0.2021866E+01 Gb(Abramov) 0.2059304E-01 Vb(Abramov) -0.1903278E-01 Hb(Abramov) 0.1560257E-02 Ex_ueg -0.5177471E-02 Ec_ueg -0.1049874E-02 Delta_ex -0.5185717E-02 Delta_ec 0.1004589E-02 Delta_et -0.8926300E-02 Pxc 0.4931519E+01 Qxc -0.5162028E+01 3,+1 54 3 +1 -7.260693 -3.706005 -0.905518 Rho 0.2003599E-01 |GRAD(Rho)| 0.2670996E-16 GRAD(Rho)x 0.2081122E-16 GRAD(Rho)y 0.7571509E-17 GRAD(Rho)z 0.1493275E-16 Laplacian 0.6084580E-01 (-1/4)Del**2(Rho)) -0.1521145E-01 Diamond 0.4611598E-02 Metallicity 0.1673917E+01 Ellipticity -0.2772327E+01 Gb(Abramov) 0.1438475E-01 Vb(Abramov) -0.1355805E-01 Hb(Abramov) 0.8266984E-03 Ex_ueg -0.4019137E-02 Ec_ueg -0.8421880E-03 Delta_ex -0.3385098E-02 Delta_ec 0.7048614E-03 Delta_et -0.6010339E-02 Pxc 0.4772257E+01 Qxc -0.4802501E+01 3,+1 55 3 -1 -8.547769 -1.394636 0.804801 Rho 0.9853678E-01 |GRAD(Rho)| 0.9842192E-15 GRAD(Rho)x 0.9057696E-15 GRAD(Rho)y -0.5460991E-16 GRAD(Rho)z 0.3811648E-15 Laplacian 0.3882780E+00 (-1/4)Del**2(Rho)) -0.9706949E-01 Diamond 0.4834023E+00 Metallicity 0.3730792E+01 Ellipticity 0.4838222E-01 Gb(Abramov) 0.1250707E+00 Vb(Abramov) -0.1530719E+00 Hb(Abramov) -0.2800118E-01 Ex_ueg -0.3361369E-01 Ec_ueg -0.5236501E-02 Delta_ex -0.3786628E-01 Delta_ec 0.1114272E-01 Delta_et -0.1383431E+00 Pxc 0.6419113E+01 Qxc -0.3398296E+01 3,-1 56 3 -1 -8.494194 -0.866485 -0.531394 Rho 0.1071321E+00 |GRAD(Rho)| 0.3330377E-15 GRAD(Rho)x -0.1477022E-15 GRAD(Rho)y -0.2273979E-15 GRAD(Rho)z 0.1933607E-15 Laplacian 0.4270037E+00 (-1/4)Del**2(Rho)) -0.1067509E+00 Diamond 0.5835512E+00 Metallicity 0.3899845E+01 Ellipticity 0.2537930E-01 Gb(Abramov) 0.1405526E+00 Vb(Abramov) -0.1743543E+00 Hb(Abramov) -0.3380170E-01 Ex_ueg -0.3757893E-01 Ec_ueg -0.5759076E-02 Delta_ex -0.4238988E-01 Delta_ec 0.1190619E-01 Delta_et -0.1501389E+00 Pxc 0.6525166E+01 Qxc -0.3560324E+01 3,-1 57 3 -1 -5.957602 -0.804303 1.339859 Rho 0.6600185E-01 |GRAD(Rho)| 0.1521484E-15 GRAD(Rho)x 0.7305659E-16 GRAD(Rho)y -0.7108978E-16 GRAD(Rho)z -0.1129518E-15 Laplacian 0.2672467E+00 (-1/4)Del**2(Rho)) -0.6681168E-01 Diamond 0.2083475E+00 Metallicity 0.2779464E+01 Ellipticity 0.5764813E-01 Gb(Abramov) 0.7549123E-01 Vb(Abramov) -0.8417077E-01 Hb(Abramov) -0.8679546E-02 Ex_ueg -0.1969971E-01 Ec_ueg -0.3316829E-02 Delta_ex -0.2392704E-01 Delta_ec 0.8516855E-02 Delta_et -0.9671788E-01 Pxc 0.5939321E+01 Qxc -0.2809375E+01 3,-1 58 3 -1 -6.519201 -2.130149 0.815037 Rho 0.4339090E-01 |GRAD(Rho)| 0.4032053E-14 GRAD(Rho)x 0.6983817E-15 GRAD(Rho)y 0.2561914E-14 GRAD(Rho)z -0.3034191E-14 Laplacian 0.1701097E+00 (-1/4)Del**2(Rho)) -0.4252742E-01 Diamond 0.7127562E-01 Metallicity 0.2170444E+01 Ellipticity 0.5404789E-01 Gb(Abramov) 0.4373551E-01 Vb(Abramov) -0.4494360E-01 Hb(Abramov) -0.1208089E-02 Ex_ueg -0.1126116E-01 Ec_ueg -0.2052943E-02 Delta_ex -0.1352193E-01 Delta_ec 0.5088622E-02 Delta_et -0.5169026E-01 Pxc 0.5485375E+01 Qxc -0.2657286E+01 3,-1 59 3 -1 -5.905901 -0.188363 -0.376570 Rho 0.4959615E-01 |GRAD(Rho)| 0.4011938E-13 GRAD(Rho)x 0.3668142E-13 GRAD(Rho)y 0.1035938E-14 GRAD(Rho)z 0.1621619E-13 Laplacian 0.2046030E+00 (-1/4)Del**2(Rho)) -0.5115076E-01 Diamond 0.1106910E+00 Metallicity 0.2254833E+01 Ellipticity 0.4757465E-01 Gb(Abramov) 0.5332324E-01 Vb(Abramov) -0.5549573E-01 Hb(Abramov) -0.2172484E-02 Ex_ueg -0.1345806E-01 Ec_ueg -0.2392563E-02 Delta_ex -0.1716035E-01 Delta_ec 0.6727535E-02 Delta_et -0.7096549E-01 Pxc 0.5624954E+01 Qxc -0.2550763E+01 3,-1 60 3 -1 -7.034433 -2.965206 -1.394911 Rho 0.3484753E-01 |GRAD(Rho)| 0.2521463E-15 GRAD(Rho)x 0.2382460E-16 GRAD(Rho)y 0.1133415E-15 GRAD(Rho)z -0.2239729E-15 Laplacian 0.1328602E+00 (-1/4)Del**2(Rho)) -0.3321505E-01 Diamond 0.3988649E-01 Metallicity 0.1928286E+01 Ellipticity 0.3739890E-01 Gb(Abramov) 0.3281806E-01 Vb(Abramov) -0.3242106E-01 Hb(Abramov) 0.3969955E-03 Ex_ueg -0.8406484E-02 Ec_ueg -0.1596253E-02 Delta_ex -0.9904444E-02 Delta_ec 0.3801625E-02 Delta_et -0.3638654E-01 Pxc 0.5266384E+01 Qxc -0.2605319E+01 3,-1 61 3 -1 -5.957523 0.400714 -1.893638 Rho 0.2036506E+00 |GRAD(Rho)| 0.7180462E-13 GRAD(Rho)x -0.2393775E-13 GRAD(Rho)y -0.6157780E-13 GRAD(Rho)z 0.2812583E-13 Laplacian 0.7474944E+00 (-1/4)Del**2(Rho)) -0.1868736E+00 Diamond 0.2159486E+01 Metallicity 0.6498525E+01 Ellipticity 0.5824797E-02 Gb(Abramov) 0.3269829E+00 Vb(Abramov) -0.4670921E+00 Hb(Abramov) -0.1401093E+00 Ex_ueg -0.8849106E-01 Ec_ueg -0.1196269E-01 Delta_ex -0.8648765E-01 Delta_ec 0.1718488E-01 Delta_et -0.2354654E+00 Pxc 0.7397255E+01 Qxc -0.5032776E+01 3,-1 62 3 -1 -3.967649 -1.481945 0.886262 Rho 0.6056436E-01 |GRAD(Rho)| 0.4124353E-15 GRAD(Rho)x 0.2517407E-15 GRAD(Rho)y -0.3259535E-15 GRAD(Rho)z 0.2199575E-16 Laplacian 0.2387609E+00 (-1/4)Del**2(Rho)) -0.5969022E-01 Diamond 0.1577321E+00 Metallicity 0.2695743E+01 Ellipticity 0.1837176E-01 Gb(Abramov) 0.6661173E-01 Vb(Abramov) -0.7353325E-01 Hb(Abramov) -0.6921513E-02 Ex_ueg -0.1756607E-01 Ec_ueg -0.3006655E-02 Delta_ex -0.2065396E-01 Delta_ec 0.7143416E-02 Delta_et -0.7914748E-01 Pxc 0.5842396E+01 Qxc -0.2891328E+01 3,-1 63 3 +1 -4.372927 -1.852924 0.085974 Rho 0.2972297E-01 |GRAD(Rho)| 0.1702618E-14 GRAD(Rho)x 0.2166573E-15 GRAD(Rho)y 0.1030614E-14 GRAD(Rho)z -0.1337835E-14 Laplacian 0.1022583E+00 (-1/4)Del**2(Rho)) -0.2556457E-01 Diamond 0.1580768E-01 Metallicity 0.1921918E+01 Ellipticity -0.1176624E+02 Gb(Abramov) 0.2523188E-01 Vb(Abramov) -0.2489920E-01 Hb(Abramov) 0.3326883E-03 Ex_ueg -0.6799984E-02 Ec_ueg -0.1329326E-02 Delta_ex -0.6561849E-02 Delta_ec 0.1555623E-02 Delta_et -0.1433399E-01 Pxc 0.5115361E+01 Qxc -0.4218150E+01 3,+1 64 3 -1 -6.442885 -1.022260 -2.301559 Rho 0.1460833E+00 |GRAD(Rho)| 0.2626177E-14 GRAD(Rho)x -0.2061123E-14 GRAD(Rho)y -0.1984632E-15 GRAD(Rho)z -0.1615299E-14 Laplacian 0.5679495E+00 (-1/4)Del**2(Rho)) -0.1419874E+00 Diamond 0.1116267E+01 Metallicity 0.4916291E+01 Ellipticity 0.3325049E-01 Gb(Abramov) 0.2110001E+00 Vb(Abramov) -0.2800129E+00 Hb(Abramov) -0.6901275E-01 Ex_ueg -0.5682233E-01 Ec_ueg -0.8193260E-02 Delta_ex -0.6061132E-01 Delta_ec 0.1452914E-01 Delta_et -0.1927434E+00 Pxc 0.6935253E+01 Qxc -0.4171707E+01 3,-1 65 3 -1 -7.165590 -0.271257 -1.189907 Rho 0.1371905E+00 |GRAD(Rho)| 0.4302487E-15 GRAD(Rho)x -0.3941346E-15 GRAD(Rho)y 0.7108300E-16 GRAD(Rho)z 0.1572229E-15 Laplacian 0.5335128E+00 (-1/4)Del**2(Rho)) -0.1333782E+00 Diamond 0.9718541E+00 Metallicity 0.4713482E+01 Ellipticity 0.2734759E-01 Gb(Abramov) 0.1936981E+00 Vb(Abramov) -0.2540180E+00 Hb(Abramov) -0.6031989E-01 Ex_ueg -0.5225773E-01 Ec_ueg -0.7628636E-02 Delta_ex -0.5606503E-01 Delta_ec 0.1384852E-01 Delta_et -0.1819794E+00 Pxc 0.6850206E+01 Qxc -0.4048450E+01 3,-1 66 3 -1 -5.781071 -2.976355 -0.382061 Rho 0.8369063E-01 |GRAD(Rho)| 0.2765068E-15 GRAD(Rho)x 0.2081533E-15 GRAD(Rho)y -0.1777007E-15 GRAD(Rho)z -0.3937856E-16 Laplacian 0.3265486E+00 (-1/4)Del**2(Rho)) -0.8163715E-01 Diamond 0.3222999E+00 Metallicity 0.3379041E+01 Ellipticity 0.2502181E-02 Gb(Abramov) 0.1004006E+00 Vb(Abramov) -0.1191641E+00 Hb(Abramov) -0.1876349E-01 Ex_ueg -0.2703673E-01 Ec_ueg -0.4348184E-02 Delta_ex -0.3043274E-01 Delta_ec 0.9258692E-02 Delta_et -0.1106311E+00 Pxc 0.6217936E+01 Qxc -0.3286937E+01 3,-1 67 3 -1 -3.800666 -3.692563 -0.534482 Rho 0.1459771E+00 |GRAD(Rho)| 0.1272758E-13 GRAD(Rho)x -0.1248638E-13 GRAD(Rho)y 0.2466058E-14 GRAD(Rho)z 0.1453000E-16 Laplacian 0.6251258E+00 (-1/4)Del**2(Rho)) -0.1562815E+00 Diamond 0.1217260E+01 Metallicity 0.4461218E+01 Ellipticity 0.7064727E-02 Gb(Abramov) 0.2203886E+00 Vb(Abramov) -0.2844957E+00 Hb(Abramov) -0.6410713E-01 Ex_ueg -0.5676726E-01 Ec_ueg -0.8186488E-02 Delta_ex -0.6659478E-01 Delta_ec 0.1580454E-01 Delta_et -0.2092200E+00 Pxc 0.6934263E+01 Qxc -0.4213649E+01 3,-1 68 3 -1 -0.337173 -3.252480 -0.998726 Rho 0.1904177E+00 |GRAD(Rho)| 0.2871196E-14 GRAD(Rho)x 0.1263692E-14 GRAD(Rho)y -0.1229106E-14 GRAD(Rho)z 0.2266308E-14 Laplacian 0.6815851E+00 (-1/4)Del**2(Rho)) -0.1703963E+00 Diamond 0.1830343E+01 Metallicity 0.6371946E+01 Ellipticity 0.1084602E-01 Gb(Abramov) 0.2945568E+00 Vb(Abramov) -0.4187174E+00 Hb(Abramov) -0.1241606E+00 Ex_ueg -0.8090865E-01 Ec_ueg -0.1107934E-01 Delta_ex -0.7762150E-01 Delta_ec 0.1614194E-01 Delta_et -0.2205857E+00 Pxc 0.7302658E+01 Qxc -0.4808683E+01 3,-1 69 3 -1 -0.517571 -3.806760 0.472988 Rho 0.1962818E+00 |GRAD(Rho)| 0.1980949E-12 GRAD(Rho)x -0.7615528E-13 GRAD(Rho)y 0.2684966E-14 GRAD(Rho)z -0.1828517E-12 Laplacian 0.6989862E+00 (-1/4)Del**2(Rho)) -0.1747466E+00 Diamond 0.1943793E+01 Metallicity 0.6535487E+01 Ellipticity 0.1811199E-01 Gb(Abramov) 0.3068400E+00 Vb(Abramov) -0.4389335E+00 Hb(Abramov) -0.1320935E+00 Ex_ueg -0.8424778E-01 Ec_ueg -0.1146958E-01 Delta_ex -0.8019907E-01 Delta_ec 0.1638204E-01 Delta_et -0.2243405E+00 Pxc 0.7345324E+01 Qxc -0.4895547E+01 3,-1 70 3 +1 -6.481055 -3.852704 0.107760 Rho 0.2523134E-01 |GRAD(Rho)| 0.2242138E-15 GRAD(Rho)x 0.1881296E-16 GRAD(Rho)y 0.3324128E-16 GRAD(Rho)z -0.2209365E-15 Laplacian 0.8317543E-01 (-1/4)Del**2(Rho)) -0.2079386E-01 Diamond 0.6840105E-02 Metallicity 0.1798258E+01 Ellipticity -0.1740975E+01 Gb(Abramov) 0.2009469E-01 Vb(Abramov) -0.1939553E-01 Hb(Abramov) 0.6991660E-03 Ex_ueg -0.5465612E-02 Ec_ueg -0.1100369E-02 Delta_ex -0.4737684E-02 Delta_ec 0.6113402E-03 Delta_et -0.5588910E-02 Pxc 0.4967073E+01 Qxc -0.7749669E+01 3,+1 71 3 +1 -6.751459 -2.150776 -1.665431 Rho 0.1983029E-01 |GRAD(Rho)| 0.2622524E-15 GRAD(Rho)x -0.9474727E-16 GRAD(Rho)y -0.1440644E-15 GRAD(Rho)z -0.1975974E-15 Laplacian 0.6014979E-01 (-1/4)Del**2(Rho)) -0.1503745E-01 Diamond 0.4389445E-02 Metallicity 0.1664411E+01 Ellipticity -0.2511419E+01 Gb(Abramov) 0.1419638E-01 Vb(Abramov) -0.1335531E-01 Hb(Abramov) 0.8410661E-03 Ex_ueg -0.3964213E-02 Ec_ueg -0.8321264E-03 Delta_ex -0.3321327E-02 Delta_ec 0.6691443E-03 Delta_et -0.5708258E-02 Pxc 0.4763955E+01 Qxc -0.4963544E+01 3,+1 72 3 -1 -6.467750 -1.517307 -0.883355 Rho 0.3873436E-01 |GRAD(Rho)| 0.4136044E-14 GRAD(Rho)x 0.3630250E-14 GRAD(Rho)y -0.1576889E-14 GRAD(Rho)z -0.1200650E-14 Laplacian 0.1490409E+00 (-1/4)Del**2(Rho)) -0.3726022E-01 Diamond 0.5333183E-01 Metallicity 0.2050226E+01 Ellipticity 0.2668358E-01 Gb(Abramov) 0.3757213E-01 Vb(Abramov) -0.3788403E-01 Hb(Abramov) -0.3119047E-03 Ex_ueg -0.9679366E-02 Ec_ueg -0.1802338E-02 Delta_ex -0.1150713E-01 Delta_ec 0.4441753E-02 Delta_et -0.4376095E-01 Pxc 0.5370451E+01 Qxc -0.2590674E+01 3,-1 73 3 +1 -3.062254 -2.278507 -0.330924 Rho 0.8456744E-02 |GRAD(Rho)| 0.1234259E-14 GRAD(Rho)x 0.8309541E-15 GRAD(Rho)y 0.8054109E-15 GRAD(Rho)z 0.4292118E-15 Laplacian 0.3082371E-01 (-1/4)Del**2(Rho)) -0.7705926E-02 Diamond 0.6289052E-03 Metallicity 0.7847541E+00 Ellipticity -0.1252353E+01 Gb(Abramov) 0.6145160E-02 Vb(Abramov) -0.4584395E-02 Hb(Abramov) 0.1560766E-02 Ex_ueg -0.1272495E-02 Ec_ueg -0.2985750E-03 Delta_ex -0.1320475E-02 Delta_ec 0.2878684E-03 Delta_et -0.2078200E-02 Pxc 0.4261893E+01 Qxc -0.4587077E+01 3,+1 74 3 -1 -9.092998 -2.654127 0.311167 Rho 0.1103487E+00 |GRAD(Rho)| 0.2215420E-12 GRAD(Rho)x 0.1374288E-12 GRAD(Rho)y -0.1733762E-12 GRAD(Rho)z 0.1161468E-13 Laplacian 0.4395551E+00 (-1/4)Del**2(Rho)) -0.1098888E+00 Diamond 0.6213152E+00 Metallicity 0.3979959E+01 Ellipticity 0.1515912E-01 Gb(Abramov) 0.1461513E+00 Vb(Abramov) -0.1824138E+00 Hb(Abramov) -0.3626254E-01 Ex_ueg -0.3909081E-01 Ec_ueg -0.5956094E-02 Delta_ex -0.4392209E-01 Delta_ec 0.1214331E-01 Delta_et -0.1539493E+00 Pxc 0.6563162E+01 Qxc -0.3616977E+01 3,-1 75 3 -1 -3.898117 -0.980282 -0.381355 Rho 0.1080786E+00 |GRAD(Rho)| 0.2305547E-15 GRAD(Rho)x -0.1558270E-15 GRAD(Rho)y -0.7121853E-17 GRAD(Rho)z -0.1697725E-15 Laplacian 0.4140441E+00 (-1/4)Del**2(Rho)) -0.1035110E+00 Diamond 0.5695969E+00 Metallicity 0.4081307E+01 Ellipticity 0.9833837E-02 Gb(Abramov) 0.1394174E+00 Vb(Abramov) -0.1753237E+00 Hb(Abramov) -0.3590636E-01 Ex_ueg -0.3802225E-01 Ec_ueg -0.5816969E-02 Delta_ex -0.4115310E-01 Delta_ec 0.1145956E-01 Delta_et -0.1446650E+00 Pxc 0.6536437E+01 Qxc -0.3591161E+01 3,-1 76 3 -1 -4.506101 -0.245766 0.594519 Rho 0.5501585E-01 |GRAD(Rho)| 0.1108797E-15 GRAD(Rho)x -0.1093028E-15 GRAD(Rho)y 0.1047356E-16 GRAD(Rho)z 0.1541092E-16 Laplacian 0.2236862E+00 (-1/4)Del**2(Rho)) -0.5592155E-01 Diamond 0.1379851E+00 Metallicity 0.2451623E+01 Ellipticity 0.4665626E-01 Gb(Abramov) 0.6013079E-01 Vb(Abramov) -0.6434004E-01 Hb(Abramov) -0.4209244E-02 Ex_ueg -0.1545381E-01 Ec_ueg -0.2693951E-02 Delta_ex -0.1919830E-01 Delta_ec 0.7260006E-02 Delta_et -0.7869749E-01 Pxc 0.5736483E+01 Qxc -0.2644392E+01 3,-1 77 3 -1 -3.230093 -0.353896 1.461927 Rho 0.1194949E+00 |GRAD(Rho)| 0.2730626E-14 GRAD(Rho)x -0.1663844E-15 GRAD(Rho)y -0.7623093E-15 GRAD(Rho)z -0.2616776E-14 Laplacian 0.4599422E+00 (-1/4)Del**2(Rho)) -0.1149856E+00 Diamond 0.7299943E+00 Metallicity 0.4343357E+01 Ellipticity 0.1332374E+00 Gb(Abramov) 0.1598942E+00 Vb(Abramov) -0.2048029E+00 Hb(Abramov) -0.4490870E-01 Ex_ueg -0.4346946E-01 Ec_ueg -0.6520422E-02 Delta_ex -0.4702811E-01 Delta_ec 0.1282570E-01 Delta_et -0.1655460E+00 Pxc 0.6666663E+01 Qxc -0.3666708E+01 3,-1 78 3 +3 -8.283880 -3.461014 -0.761636 Rho 0.1127168E-01 |GRAD(Rho)| 0.8139429E-17 GRAD(Rho)x 0.9781186E-18 GRAD(Rho)y -0.6625239E-17 GRAD(Rho)z 0.4625992E-17 Laplacian 0.3867639E-01 (-1/4)Del**2(Rho)) -0.9669098E-02 Diamond 0.7095374E-03 Metallicity 0.1009598E+01 Ellipticity -0.9281622E+00 Gb(Abramov) 0.8073048E-02 Vb(Abramov) -0.6476999E-02 Hb(Abramov) 0.1596050E-02 Ex_ueg -0.1866537E-02 Ec_ueg -0.4260524E-03 Delta_ex -0.1646143E-02 Delta_ec 0.1022526E-03 Delta_et -0.1072126E-02 Pxc 0.4381003E+01 Qxc -0.1609879E+02 3,+3 79 3 -1 -0.539315 -5.704139 -1.772151 Rho 0.3377435E+00 |GRAD(Rho)| 0.4740593E-13 GRAD(Rho)x -0.8370638E-14 GRAD(Rho)y 0.4666007E-13 GRAD(Rho)z 0.3053901E-15 Laplacian -0.1655351E+01 (-1/4)Del**2(Rho)) 0.4138377E+00 Diamond 0.6214007E+01 Metallicity -0.6818699E+01 Ellipticity 0.1292221E-02 Gb(Abramov) 0.1944140E+00 Vb(Abramov) -0.8026657E+00 Hb(Abramov) -0.6082517E+00 Ex_ueg -0.1737138E+00 Ec_ueg -0.2145868E-01 Delta_ex 0.1682270E+00 Delta_ec 0.5801284E-01 Delta_et -0.1406904E+01 Pxc 0.8095272E+01 Qxc 0.2899825E+01 3,-1 80 3 -1 -0.735091 -4.734197 -0.754198 Rho 0.1128915E+00 |GRAD(Rho)| 0.4445685E-13 GRAD(Rho)x -0.5218191E-14 GRAD(Rho)y 0.4007581E-13 GRAD(Rho)z 0.1852326E-13 Laplacian 0.4463627E+00 (-1/4)Del**2(Rho)) -0.1115907E+00 Diamond 0.6569480E+00 Metallicity 0.4070935E+01 Ellipticity 0.9252358E-01 Gb(Abramov) 0.1501068E+00 Vb(Abramov) -0.1886230E+00 Hb(Abramov) -0.3851618E-01 Ex_ueg -0.4029646E-01 Ec_ueg -0.6112383E-02 Delta_ex -0.4496551E-01 Delta_ec 0.1248771E-01 Delta_et -0.1593140E+00 Pxc 0.6592593E+01 Qxc -0.3600782E+01 3,-1 81 3 +1 -6.391844 -3.211099 -1.455237 Rho 0.2442679E-01 |GRAD(Rho)| 0.8122784E-15 GRAD(Rho)x -0.5859386E-15 GRAD(Rho)y -0.9236137E-16 GRAD(Rho)z -0.5549248E-15 Laplacian 0.8242989E-01 (-1/4)Del**2(Rho)) -0.2060747E-01 Diamond 0.6532204E-02 Metallicity 0.1719119E+01 Ellipticity -0.1699616E+01 Gb(Abramov) 0.1964276E-01 Vb(Abramov) -0.1867805E-01 Hb(Abramov) 0.9647094E-03 Ex_ueg -0.5234481E-02 Ec_ueg -0.1059897E-02 Delta_ex -0.4657075E-02 Delta_ec 0.6168020E-03 Delta_et -0.5607773E-02 Pxc 0.4938667E+01 Qxc -0.7550357E+01 3,+1 82 3 +1 -8.351828 -3.500323 -0.779028 Rho 0.1127615E-01 |GRAD(Rho)| 0.1126111E-16 GRAD(Rho)x -0.8113475E-17 GRAD(Rho)y 0.7809205E-17 GRAD(Rho)z -0.2189683E-19 Laplacian 0.3960799E-01 (-1/4)Del**2(Rho)) -0.9901999E-02 Diamond 0.8371138E-03 Metallicity 0.9865032E+00 Ellipticity -0.1059969E+01 Gb(Abramov) 0.8229391E-02 Vb(Abramov) -0.6556784E-02 Hb(Abramov) 0.1672607E-02 Ex_ueg -0.1867524E-02 Ec_ueg -0.4262576E-03 Delta_ex -0.1720555E-02 Delta_ec 0.1664229E-03 Delta_et -0.1504722E-02 Pxc 0.4381211E+01 Qxc -0.1033845E+02 3,+1 83 3 -1 -7.152242 -3.605205 0.110657 Rho 0.3751111E-01 |GRAD(Rho)| 0.1168858E-15 GRAD(Rho)x -0.6862068E-16 GRAD(Rho)y -0.9432855E-16 GRAD(Rho)z 0.7457172E-17 Laplacian 0.1431133E+00 (-1/4)Del**2(Rho)) -0.3577833E-01 Diamond 0.4798866E-01 Metallicity 0.2023949E+01 Ellipticity 0.5768789E-01 Gb(Abramov) 0.3592114E-01 Vb(Abramov) -0.3606395E-01 Hb(Abramov) -0.1428113E-03 Ex_ueg -0.9273955E-02 Ec_ueg -0.1737162E-02 Delta_ex -0.1089682E-01 Delta_ec 0.4149046E-02 Delta_et -0.4051448E-01 Pxc 0.5338565E+01 Qxc -0.2626343E+01 3,-1 84 3 -1 -8.432196 -4.089024 0.619350 Rho 0.1303339E+00 |GRAD(Rho)| 0.8269879E-15 GRAD(Rho)x 0.4693511E-15 GRAD(Rho)y -0.2251075E-16 GRAD(Rho)z 0.6805232E-15 Laplacian 0.5077328E+00 (-1/4)Del**2(Rho)) -0.1269332E+00 Diamond 0.8702051E+00 Metallicity 0.4547161E+01 Ellipticity 0.1505688E-01 Gb(Abramov) 0.1808197E+00 Vb(Abramov) -0.2347063E+00 Hb(Abramov) -0.5388654E-01 Ex_ueg -0.4880470E-01 Ec_ueg -0.7196754E-02 Delta_ex -0.5270484E-01 Delta_ec 0.1335502E-01 Delta_et -0.1741000E+00 Pxc 0.6781487E+01 Qxc -0.3946443E+01 3,-1 85 3 -1 -6.649108 -2.705923 2.213013 Rho 0.9159654E-01 |GRAD(Rho)| 0.9154842E-14 GRAD(Rho)x -0.2458395E-14 GRAD(Rho)y -0.6992860E-14 GRAD(Rho)z -0.5372833E-14 Laplacian 0.3545298E+00 (-1/4)Del**2(Rho)) -0.8863246E-01 Diamond 0.4129925E+00 Metallicity 0.3617641E+01 Ellipticity 0.9004923E-01 Gb(Abramov) 0.1125284E+00 Vb(Abramov) -0.1364243E+00 Hb(Abramov) -0.2389592E-01 Ex_ueg -0.3049466E-01 Ec_ueg -0.4818876E-02 Delta_ex -0.3417019E-01 Delta_ec 0.1063953E-01 Delta_et -0.1304112E+00 Pxc 0.6328168E+01 Qxc -0.3211627E+01 3,-1 86 3 +1 -5.770644 -2.353209 0.685740 Rho 0.2623347E-01 |GRAD(Rho)| 0.8370396E-15 GRAD(Rho)x 0.5532747E-16 GRAD(Rho)y 0.8351567E-15 GRAD(Rho)z 0.9356121E-17 Laplacian 0.8941466E-01 (-1/4)Del**2(Rho)) -0.2235366E-01 Diamond 0.9500665E-02 Metallicity 0.1784969E+01 Ellipticity -0.2309813E+01 Gb(Abramov) 0.2155254E-01 Vb(Abramov) -0.2075142E-01 Hb(Abramov) 0.8011226E-03 Ex_ueg -0.5756953E-02 Ec_ueg -0.1151016E-02 Delta_ex -0.5328118E-02 Delta_ec 0.9725718E-03 Delta_et -0.8793722E-02 Pxc 0.5001628E+01 Qxc -0.5478380E+01 3,+1 87 3 -1 -6.994874 -2.428426 -2.791300 Rho 0.9995252E-01 |GRAD(Rho)| 0.6341004E-15 GRAD(Rho)x 0.2348111E-15 GRAD(Rho)y 0.5736785E-15 GRAD(Rho)z -0.1335669E-15 Laplacian 0.4000282E+00 (-1/4)Del**2(Rho)) -0.1000071E+00 Diamond 0.5017921E+00 Metallicity 0.3708334E+01 Ellipticity 0.3351058E-01 Gb(Abramov) 0.1284813E+00 Vb(Abramov) -0.1569555E+00 Hb(Abramov) -0.2847423E-01 Ex_ueg -0.3425916E-01 Ec_ueg -0.5322176E-02 Delta_ex -0.3905743E-01 Delta_ec 0.1129506E-01 Delta_et -0.1404642E+00 Pxc 0.6437059E+01 Qxc -0.3457923E+01 3,-1 88 3 -1 -3.174584 0.308445 0.129473 Rho 0.2142374E+00 |GRAD(Rho)| 0.3790052E-15 GRAD(Rho)x -0.1149525E-15 GRAD(Rho)y -0.3467279E-15 GRAD(Rho)z 0.1010476E-15 Laplacian 0.8015063E+00 (-1/4)Del**2(Rho)) -0.2003766E+00 Diamond 0.2471974E+01 Metallicity 0.6594750E+01 Ellipticity 0.6388555E-02 Gb(Abramov) 0.3538233E+00 Vb(Abramov) -0.5072699E+00 Hb(Abramov) -0.1534467E+00 Ex_ueg -0.9467719E-01 Ec_ueg -0.1267643E-01 Delta_ex -0.9402194E-01 Delta_ec 0.1828821E-01 Delta_et -0.2518926E+00 Pxc 0.7468761E+01 Qxc -0.5141123E+01 3,-1 89 3 -1 -8.240202 -2.944206 -2.226228 Rho 0.1240572E+00 |GRAD(Rho)| 0.1945963E-13 GRAD(Rho)x -0.1454582E-13 GRAD(Rho)y -0.1073756E-13 GRAD(Rho)z 0.7197300E-14 Laplacian 0.4865807E+00 (-1/4)Del**2(Rho)) -0.1216452E+00 Diamond 0.7881404E+00 Metallicity 0.4370137E+01 Ellipticity 0.2471932E-02 Gb(Abramov) 0.1696978E+00 Vb(Abramov) -0.2177504E+00 Hb(Abramov) -0.4805261E-01 Ex_ueg -0.4569630E-01 Ec_ueg -0.6804127E-02 Delta_ex -0.4994216E-01 Delta_ec 0.1300015E-01 Delta_et -0.1681785E+00 Pxc 0.6715969E+01 Qxc -0.3841660E+01 3,-1 90 3 +1 -5.690301 -1.753884 -0.829467 Rho 0.2276447E-01 |GRAD(Rho)| 0.3358536E-16 GRAD(Rho)x -0.3074577E-16 GRAD(Rho)y -0.9219153E-17 GRAD(Rho)z 0.9883412E-17 Laplacian 0.7577804E-01 (-1/4)Del**2(Rho)) -0.1894451E-01 Diamond 0.6675738E-02 Metallicity 0.1662771E+01 Ellipticity -0.2219185E+01 Gb(Abramov) 0.1787974E-01 Vb(Abramov) -0.1681496E-01 Hb(Abramov) 0.1064774E-02 Ex_ueg -0.4764988E-02 Ec_ueg -0.9768309E-03 Delta_ex -0.4346279E-02 Delta_ec 0.8384629E-03 Delta_et -0.7364317E-02 Pxc 0.4878007E+01 Qxc -0.5183627E+01 3,+1 91 3 -1 -2.463572 -1.055600 0.236021 Rho 0.1109467E+00 |GRAD(Rho)| 0.2435536E-15 GRAD(Rho)x 0.2311926E-15 GRAD(Rho)y -0.7579928E-16 GRAD(Rho)z 0.1108258E-16 Laplacian 0.4430249E+00 (-1/4)Del**2(Rho)) -0.1107562E+00 Diamond 0.6470989E+00 Metallicity 0.3984519E+01 Ellipticity 0.9336557E-01 Gb(Abramov) 0.1473892E+00 Vb(Abramov) -0.1840222E+00 Hb(Abramov) -0.3663297E-01 Ex_ueg -0.3937354E-01 Ec_ueg -0.5992808E-02 Delta_ex -0.4457518E-01 Delta_ec 0.1267063E-01 Delta_et -0.1614378E+00 Pxc 0.6570131E+01 Qxc -0.3517991E+01 3,-1 92 3 -1 -7.921171 -5.539398 0.930975 Rho 0.2022035E+00 |GRAD(Rho)| 0.4423134E-12 GRAD(Rho)x 0.9380344E-13 GRAD(Rho)y 0.3909438E-12 GRAD(Rho)z -0.1844046E-12 Laplacian 0.7393984E+00 (-1/4)Del**2(Rho)) -0.1848496E+00 Diamond 0.2120354E+01 Metallicity 0.6492059E+01 Ellipticity 0.2096821E-02 Gb(Abramov) 0.3232421E+00 Vb(Abramov) -0.4616347E+00 Hb(Abramov) -0.1383925E+00 Ex_ueg -0.8765363E-01 Ec_ueg -0.1186561E-01 Delta_ex -0.8541130E-01 Delta_ec 0.1706210E-01 Delta_et -0.2337670E+00 Pxc 0.7387200E+01 Qxc -0.5005909E+01 3,-1 93 3 -1 -5.381844 -2.026360 1.613044 Rho 0.1101841E+00 |GRAD(Rho)| 0.3149182E-14 GRAD(Rho)x 0.2236763E-14 GRAD(Rho)y 0.1921037E-14 GRAD(Rho)z -0.1106279E-14 Laplacian 0.4348357E+00 (-1/4)Del**2(Rho)) -0.1087089E+00 Diamond 0.6033062E+00 Metallicity 0.4013160E+01 Ellipticity 0.2189764E-01 Gb(Abramov) 0.1451837E+00 Vb(Abramov) -0.1816584E+00 Hb(Abramov) -0.3647474E-01 Ex_ueg -0.3901311E-01 Ec_ueg -0.5945997E-02 Delta_ex -0.4328144E-01 Delta_ec 0.1174236E-01 Delta_et -0.1484348E+00 Pxc 0.6561240E+01 Qxc -0.3685925E+01 3,-1 94 3 -1 -7.722664 -4.859273 -0.473634 Rho 0.1376849E+00 |GRAD(Rho)| 0.6144799E-15 GRAD(Rho)x -0.4488597E-16 GRAD(Rho)y -0.7226546E-16 GRAD(Rho)z 0.6085627E-15 Laplacian 0.5398914E+00 (-1/4)Del**2(Rho)) -0.1349729E+00 Diamond 0.9904325E+00 Metallicity 0.4685800E+01 Ellipticity 0.1996371E-01 Gb(Abramov) 0.1953912E+00 Vb(Abramov) -0.2558096E+00 Hb(Abramov) -0.6041835E-01 Ex_ueg -0.5250895E-01 Ec_ueg -0.7659891E-02 Delta_ex -0.5681508E-01 Delta_ec 0.1405571E-01 Delta_et -0.1849136E+00 Pxc 0.6855052E+01 Qxc -0.4042135E+01 3,-1 95 3 -1 -6.557490 -4.827623 0.468595 Rho 0.9968621E-01 |GRAD(Rho)| 0.6857681E-14 GRAD(Rho)x -0.6843132E-14 GRAD(Rho)y -0.2374403E-16 GRAD(Rho)z 0.4458451E-15 Laplacian 0.3994748E+00 (-1/4)Del**2(Rho)) -0.9986871E-01 Diamond 0.4952222E+00 Metallicity 0.3696995E+01 Ellipticity 0.2373575E-01 Gb(Abramov) 0.1281148E+00 Vb(Abramov) -0.1563609E+00 Hb(Abramov) -0.2824612E-01 Ex_ueg -0.3413751E-01 Ec_ueg -0.5306048E-02 Delta_ex -0.3890599E-01 Delta_ec 0.1115522E-01 Delta_et -0.1384939E+00 Pxc 0.6433698E+01 Qxc -0.3487693E+01 3,-1 96 3 -1 -7.604087 -4.234610 -1.934868 Rho 0.1073761E+00 |GRAD(Rho)| 0.3509860E-15 GRAD(Rho)x 0.1345088E-15 GRAD(Rho)y 0.3087808E-15 GRAD(Rho)z -0.9875727E-16 Laplacian 0.4314227E+00 (-1/4)Del**2(Rho)) -0.1078557E+00 Diamond 0.5888638E+00 Metallicity 0.3874566E+01 Ellipticity 0.1844793E-01 Gb(Abramov) 0.1415528E+00 Vb(Abramov) -0.1752499E+00 Hb(Abramov) -0.3369711E-01 Ex_ueg -0.3769312E-01 Ec_ueg -0.5773998E-02 Delta_ex -0.4281492E-01 Delta_ec 0.1195814E-01 Delta_et -0.1507717E+00 Pxc 0.6528080E+01 Qxc -0.3580399E+01 3,-1 97 3 -1 -7.282561 -4.172885 1.508857 Rho 0.5912462E-01 |GRAD(Rho)| 0.1575178E-14 GRAD(Rho)x 0.7083626E-15 GRAD(Rho)y 0.1383679E-14 GRAD(Rho)z 0.2546350E-15 Laplacian 0.2367461E+00 (-1/4)Del**2(Rho)) -0.5918653E-01 Diamond 0.1596214E+00 Metallicity 0.2611825E+01 Ellipticity 0.6589882E-01 Gb(Abramov) 0.6522184E-01 Vb(Abramov) -0.7125714E-01 Hb(Abramov) -0.6035305E-02 Ex_ueg -0.1701151E-01 Ec_ueg -0.2925131E-02 Delta_ex -0.2063898E-01 Delta_ec 0.7592327E-02 Delta_et -0.8383258E-01 Pxc 0.5815639E+01 Qxc -0.2718399E+01 3,-1 98 3 -1 -4.649257 -2.867847 0.435779 Rho 0.8786160E-01 |GRAD(Rho)| 0.1097660E-15 GRAD(Rho)x 0.1660015E-16 GRAD(Rho)y 0.1072174E-15 GRAD(Rho)z -0.1665606E-16 Laplacian 0.3384076E+00 (-1/4)Del**2(Rho)) -0.8460191E-01 Diamond 0.3597543E+00 Metallicity 0.3535939E+01 Ellipticity 0.5580164E-02 Gb(Abramov) 0.1062591E+00 Vb(Abramov) -0.1279164E+00 Hb(Abramov) -0.2165724E-01 Ex_ueg -0.2884810E-01 Ec_ueg -0.4595819E-02 Delta_ex -0.3200356E-01 Delta_ec 0.9696033E-02 Delta_et -0.1172642E+00 Pxc 0.6277031E+01 Qxc -0.3300685E+01 3,-1 99 3 -1 -4.562903 -2.375003 -0.824590 Rho 0.6899462E-01 |GRAD(Rho)| 0.2264877E-13 GRAD(Rho)x 0.8387064E-14 GRAD(Rho)y 0.1679592E-13 GRAD(Rho)z 0.1266969E-13 Laplacian 0.2698226E+00 (-1/4)Del**2(Rho)) -0.6745566E-01 Diamond 0.2126558E+00 Metallicity 0.2964104E+01 Ellipticity 0.5222940E-02 Gb(Abramov) 0.7829470E-01 Vb(Abramov) -0.8913375E-01 Hb(Abramov) -0.1083905E-01 Ex_ueg -0.2089963E-01 Ec_ueg -0.3489015E-02 Delta_ex -0.2412924E-01 Delta_ec 0.8057213E-02 Delta_et -0.9222433E-01 Pxc 0.5990125E+01 Qxc -0.2994737E+01 3,-1 100 3 -1 -6.342292 -3.655506 -2.402809 Rho 0.9954940E-01 |GRAD(Rho)| 0.3136586E-13 GRAD(Rho)x 0.7948435E-14 GRAD(Rho)y -0.2903629E-13 GRAD(Rho)z 0.8805306E-14 Laplacian 0.3958236E+00 (-1/4)Del**2(Rho)) -0.9895589E-01 Diamond 0.4918709E+00 Metallicity 0.3722568E+01 Ellipticity 0.3327510E-01 Gb(Abramov) 0.1273656E+00 Vb(Abramov) -0.1557753E+00 Hb(Abramov) -0.2840970E-01 Ex_ueg -0.3407506E-01 Ec_ueg -0.5297764E-02 Delta_ex -0.3857227E-01 Delta_ec 0.1111766E-01 Delta_et -0.1380639E+00 Pxc 0.6431969E+01 Qxc -0.3469458E+01 3,-1 101 3 +3 -5.483868 -1.447555 0.138988 Rho 0.1092284E-01 |GRAD(Rho)| 0.9825655E-17 GRAD(Rho)x -0.6266522E-17 GRAD(Rho)y 0.4220670E-17 GRAD(Rho)z -0.6281731E-17 Laplacian 0.4470403E-01 (-1/4)Del**2(Rho)) -0.1117601E-01 Diamond 0.7101167E-03 Metallicity 0.8288815E+00 Ellipticity -0.2296959E+00 Gb(Abramov) 0.8994602E-02 Vb(Abramov) -0.6813197E-02 Hb(Abramov) 0.2181405E-02 Ex_ueg -0.1789915E-02 Ec_ueg -0.4100747E-03 Delta_ex -0.1860536E-02 Delta_ec 0.7459752E-04 Delta_et -0.9535976E-03 Pxc 0.4364852E+01 Qxc -0.2494099E+02 3,+3 102 3 -1 -9.917807 -1.344524 -0.020462 Rho 0.2010882E+00 |GRAD(Rho)| 0.2164618E-14 GRAD(Rho)x 0.9638557E-15 GRAD(Rho)y -0.1922778E-14 GRAD(Rho)z 0.2438777E-15 Laplacian 0.7334896E+00 (-1/4)Del**2(Rho)) -0.1833724E+00 Diamond 0.2091407E+01 Metallicity 0.6484305E+01 Ellipticity 0.1563407E-03 Gb(Abramov) 0.3204220E+00 Vb(Abramov) -0.4574717E+00 Hb(Abramov) -0.1370496E+00 Ex_ueg -0.8700959E-01 Ec_ueg -0.1179087E-01 Delta_ex -0.8462187E-01 Delta_ec 0.1697490E-01 Delta_et -0.2325578E+00 Pxc 0.7379404E+01 Qxc -0.4985116E+01 3,-1 103 3 -1 -9.019797 -2.130223 -1.067032 Rho 0.1163496E+00 |GRAD(Rho)| 0.2450825E-12 GRAD(Rho)x -0.3297318E-13 GRAD(Rho)y 0.1114606E-12 GRAD(Rho)z 0.2157654E-12 Laplacian 0.4627079E+00 (-1/4)Del**2(Rho)) -0.1156770E+00 Diamond 0.6951858E+00 Metallicity 0.4129664E+01 Ellipticity 0.8531208E-02 Gb(Abramov) 0.1567358E+00 Vb(Abramov) -0.1977946E+00 Hb(Abramov) -0.4105884E-01 Ex_ueg -0.4195062E-01 Ec_ueg -0.6325681E-02 Delta_ex -0.4679056E-01 Delta_ec 0.1258208E-01 Delta_et -0.1610044E+00 Pxc 0.6631795E+01 Qxc -0.3718825E+01 3,-1 104 3 -1 -7.588119 -3.748987 -3.436004 Rho 0.2027625E+00 |GRAD(Rho)| 0.7285452E-15 GRAD(Rho)x 0.5834634E-15 GRAD(Rho)y -0.4184478E-15 GRAD(Rho)z -0.1234906E-15 Laplacian 0.7350573E+00 (-1/4)Del**2(Rho)) -0.1837643E+00 Diamond 0.2118946E+01 Metallicity 0.6560514E+01 Ellipticity 0.1058636E-02 Gb(Abramov) 0.3234410E+00 Vb(Abramov) -0.4631176E+00 Hb(Abramov) -0.1396766E+00 Ex_ueg -0.8797686E-01 Ec_ueg -0.1190309E-01 Delta_ex -0.8499681E-01 Delta_ec 0.1699700E-01 Delta_et -0.2330941E+00 Pxc 0.7391092E+01 Qxc -0.5000696E+01 3,-1 105 3 -1 -7.511743 -3.626784 2.890159 Rho 0.3367586E+00 |GRAD(Rho)| 0.2534599E-14 GRAD(Rho)x 0.2008869E-14 GRAD(Rho)y 0.5788369E-16 GRAD(Rho)z -0.1544438E-14 Laplacian -0.1701604E+01 (-1/4)Del**2(Rho)) 0.4254009E+00 Diamond 0.6257841E+01 Metallicity -0.6601143E+01 Ellipticity 0.3772412E-02 Gb(Abramov) 0.1844215E+00 Vb(Abramov) -0.7942438E+00 Hb(Abramov) -0.6098224E+00 Ex_ueg -0.1730387E+00 Ec_ueg -0.2138529E-01 Delta_ex 0.1730940E+00 Delta_ec 0.5898291E-01 Delta_et -0.1431180E+01 Pxc 0.8091483E+01 Qxc 0.2934647E+01 3,-1 106 3 -1 -1.136411 -1.159461 -0.343135 Rho 0.3356633E+00 |GRAD(Rho)| 0.2247393E-15 GRAD(Rho)x 0.3564653E-16 GRAD(Rho)y -0.2013520E-15 GRAD(Rho)z -0.9324393E-16 Laplacian -0.1733178E+01 (-1/4)Del**2(Rho)) 0.4332944E+00 Diamond 0.6402877E+01 Metallicity -0.6445796E+01 Ellipticity 0.5965307E-02 Gb(Abramov) 0.1766250E+00 Vb(Abramov) -0.7865443E+00 Hb(Abramov) -0.6099194E+00 Ex_ueg -0.1722887E+00 Ec_ueg -0.2130375E-01 Delta_ex 0.1758986E+00 Delta_ec 0.6040301E-01 Delta_et -0.1462448E+01 Pxc 0.8087251E+01 Qxc 0.2912083E+01 3,-1 107 3 -1 -5.782731 0.691073 0.947975 Rho 0.3373388E+00 |GRAD(Rho)| 0.3332027E-15 GRAD(Rho)x -0.1121935E-15 GRAD(Rho)y -0.3112600E-15 GRAD(Rho)z 0.3941837E-16 Laplacian -0.1742849E+01 (-1/4)Del**2(Rho)) 0.4357124E+00 Diamond 0.6504961E+01 Metallicity -0.6463440E+01 Ellipticity 0.1813766E-02 Gb(Abramov) 0.1788919E+00 Vb(Abramov) -0.7934962E+00 Hb(Abramov) -0.6146043E+00 Ex_ueg -0.1734363E+00 Ec_ueg -0.2142852E-01 Delta_ex 0.1771311E+00 Delta_ec 0.6090931E-01 Delta_et -0.1477068E+01 Pxc 0.8093717E+01 Qxc 0.2908112E+01 3,-1 108 3 -1 -5.210045 -4.231466 -0.013009 Rho 0.1472489E+00 |GRAD(Rho)| 0.6350616E-15 GRAD(Rho)x -0.3500482E-15 GRAD(Rho)y -0.4237062E-15 GRAD(Rho)z 0.3181862E-15 Laplacian 0.5693076E+00 (-1/4)Del**2(Rho)) -0.1423269E+00 Diamond 0.1132166E+01 Metallicity 0.4969961E+01 Ellipticity 0.3570149E-01 Gb(Abramov) 0.2127778E+00 Vb(Abramov) -0.2832287E+00 Hb(Abramov) -0.7045090E-01 Ex_ueg -0.5742767E-01 Ec_ueg -0.8267638E-02 Delta_ex -0.6090017E-01 Delta_ec 0.1458089E-01 Delta_et -0.1937524E+00 Pxc 0.6946079E+01 Qxc -0.4176712E+01 3,-1 109 3 -1 -6.168576 -1.352718 2.847278 Rho 0.2084466E+00 |GRAD(Rho)| 0.5237140E-14 GRAD(Rho)x -0.1134374E-14 GRAD(Rho)y -0.1798637E-14 GRAD(Rho)z -0.4785994E-14 Laplacian 0.7707217E+00 (-1/4)Del**2(Rho)) -0.1926804E+00 Diamond 0.2287604E+01 Metallicity 0.6551998E+01 Ellipticity 0.1075592E-01 Gb(Abramov) 0.3388606E+00 Vb(Abramov) -0.4850407E+00 Hb(Abramov) -0.1461802E+00 Ex_ueg -0.9128056E-01 Ec_ueg -0.1228526E-01 Delta_ex -0.8969588E-01 Delta_ec 0.1757942E-01 Delta_et -0.2411694E+00 Pxc 0.7430090E+01 Qxc -0.5102324E+01 3,-1 110 3 -1 -5.111455 -3.674689 -1.424654 Rho 0.1437369E+00 |GRAD(Rho)| 0.5776142E-15 GRAD(Rho)x 0.4044074E-15 GRAD(Rho)y 0.4031877E-17 GRAD(Rho)z 0.4124034E-15 Laplacian 0.5610245E+00 (-1/4)Del**2(Rho)) -0.1402561E+00 Diamond 0.1080376E+01 Metallicity 0.4844458E+01 Ellipticity 0.3748906E-01 Gb(Abramov) 0.2067482E+00 Vb(Abramov) -0.2732403E+00 Hb(Abramov) -0.6649210E-01 Ex_ueg -0.5560871E-01 Ec_ueg -0.8043799E-02 Delta_ex -0.5962465E-01 Delta_ec 0.1438963E-01 Delta_et -0.1904014E+00 Pxc 0.6913239E+01 Qxc -0.4143586E+01 3,-1 111 3 -1 -2.844590 0.480039 2.509712 Rho 0.3378506E+00 |GRAD(Rho)| 0.2625981E-15 GRAD(Rho)x 0.2087445E-15 GRAD(Rho)y 0.1530944E-15 GRAD(Rho)z 0.4410861E-16 Laplacian -0.1677225E+01 (-1/4)Del**2(Rho)) 0.4193062E+00 Diamond 0.6204142E+01 Metallicity -0.6733329E+01 Ellipticity 0.4356480E-02 Gb(Abramov) 0.1910169E+00 Vb(Abramov) -0.8013400E+00 Hb(Abramov) -0.6103231E+00 Ex_ueg -0.1737873E+00 Ec_ueg -0.2146666E-01 Delta_ex 0.1707896E+00 Delta_ec 0.5821102E-01 Delta_et -0.1414043E+01 Pxc 0.8095683E+01 Qxc 0.2933973E+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 87 64 48 68 80 51 69 65 56 104 96 89 60 100 62 93 98 67 50 55 61 77 111 79 91 106 94 76 57 59 107 75 88 85 109 58 52 99 92 72 103 97 105 84 74 108 66 110 102 95 83 43 1 1 2 2 2 2 2 3 3 4 4 4 4 4 5 5 5 6 7 7 8 10 10 11 13 13 14 15 15 15 15 16 16 17 17 17 18 18 19 20 21 24 24 25 25 26 26 26 30 32 33 34 4 20 6 9 11 13 31 20 35 12 14 21 34 36 16 17 26 26 17 35 20 16 23 29 16 22 33 16 17 20 37 18 28 24 27 34 20 26 33 34 35 33 38 33 35 32 34 36 35 33 34 35 2.063004 1.910451 2.052167 1.810983 2.014064 2.389537 1.797776 1.936807 2.035696 1.783948 2.033395 1.977759 2.549120 2.065728 2.289022 2.030939 2.130702 1.898167 1.915376 2.071974 1.781664 1.999023 0.977852 0.976559 2.019543 0.978802 1.934238 2.311361 2.234330 2.353562 0.977630 2.042484 1.761274 2.105237 1.772450 2.443852 2.109469 2.228483 1.784745 2.495038 2.002601 2.283957 0.979303 1.958288 2.024144 1.910284 2.153595 1.920101 1.786875 2.064183 2.514567 2.485491 2.063434 1.910646 2.052254 1.811047 2.015118 2.389891 1.797879 1.937144 2.036112 1.783952 2.033768 1.978100 2.549153 2.066081 2.289620 2.031323 2.131164 1.898384 1.915781 2.072376 1.781687 2.000024 0.977977 0.976660 2.020019 0.978923 1.934459 2.312632 2.235100 2.354646 0.977638 2.042842 1.761409 2.105686 1.772461 2.443875 2.109887 2.228890 1.784758 2.495103 2.002973 2.284670 0.979393 1.958644 2.024533 1.910496 2.153682 1.920404 1.786875 2.064584 2.514670 2.485516 25 23 24 23 23 27 23 23 24 21 24 23 29 25 27 24 25 23 23 25 21 23 16 17 23 18 23 27 25 27 16 24 21 25 21 27 25 25 21 29 23 27 16 23 24 23 25 23 20 25 29 29 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 O Nb O Nb O O O O O O O O O O O Nb Nb O O Nb O H H O O Nb O O H O O O Nb O Nb O H H -0.9960 2.0542 -1.0034 2.0817 -1.1029 -1.0300 -0.9894 -0.8772 -0.9455 -0.8042 -0.8628 -0.8844 -0.8892 -0.9948 -0.9656 2.3693 2.2885 -1.1132 -0.8863 2.1638 -0.9957 0.2621 0.2677 -0.8918 -1.0022 2.3421 -0.8527 -0.8243 0.2885 -0.8907 -0.9249 -0.9935 2.1084 -1.1820 2.1123 -0.9929 0.2842 0.2728 1.9449 1.9885 1.9418 1.9022 1.9370 1.9387 1.9428 1.9583 1.9526 1.8837 1.8752 1.9563 1.8746 1.9441 1.8543 1.9187 1.8765 1.9379 1.9567 1.9035 1.9411 0.6296 0.6203 1.8747 1.9410 1.8900 1.9601 1.9678 0.6024 1.9544 1.9549 1.9466 1.8972 1.9242 1.9116 1.9454 0.6179 0.6240 5.0257 6.1305 5.0370 6.1399 5.1425 5.0719 5.0220 4.8925 4.9690 4.8909 4.9599 4.9022 4.9860 5.0256 5.0798 6.0671 6.0737 5.1500 4.9037 6.0946 5.0310 0.1083 0.1120 4.9859 5.0374 6.0671 4.8648 4.8264 0.1091 4.9109 4.9454 5.0210 6.1281 5.2359 6.1234 5.0226 0.0979 0.1032 0.0254 2.8268 0.0245 2.8762 0.0234 0.0194 0.0246 0.0264 0.0240 0.0297 0.0276 0.0259 0.0285 0.0250 0.0315 2.6449 2.7613 0.0253 0.0259 2.8381 0.0236 0.0000 0.0000 0.0312 0.0238 2.7008 0.0278 0.0301 0.0000 0.0254 0.0245 0.0259 2.8664 0.0220 2.8527 0.0249 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 O Nb O Nb O O O O O O O O O O O Nb Nb O O Nb O H H O O Nb O O H O O O Nb O Nb O H H -1.286156 2.934699 -1.290079 2.972485 -1.338221 -1.309235 -1.270743 -1.167681 -1.199356 -0.748541 -0.791278 -1.181787 -0.827158 -1.291223 -0.876365 3.005629 2.974717 -1.353842 -1.178039 2.947648 -1.295693 0.069568 0.068450 -0.827644 -1.287864 3.010627 -1.133523 -1.084386 0.064126 -1.189835 -1.209134 -1.268663 2.958046 -1.470536 2.988676 -1.278394 0.090941 0.069764 -1.059900 2.220993 -1.055183 2.282659 -0.998882 -0.985191 -1.029436 -0.953217 -1.023212 -0.905588 -0.969794 -0.964068 -0.994207 -1.058346 -1.105314 2.233054 2.239572 -1.004547 -0.954625 2.236251 -1.076564 0.399460 0.380178 -0.995263 -1.060824 2.136715 -0.894575 -0.844981 0.370772 -0.980654 -0.992190 -1.023665 2.256735 -0.903440 2.281166 -1.039801 0.455726 0.380186 -1.101854 2.473016 -1.106483 2.337296 -1.122661 -1.040478 -1.094297 -0.913166 -1.089778 -0.928256 -1.016755 -0.901542 -1.260811 -1.126553 -1.126760 2.470282 2.280748 -1.142278 -0.906833 2.285877 -1.153409 0.517038 0.390201 -0.960395 -1.129905 2.248851 -0.855436 -0.863174 0.376734 -0.916582 -1.016696 -1.051045 2.299331 -0.921712 2.345894 -1.068617 0.440280 0.349924 136.29338164 65.92293698 11.02126229 151.79982780 -640.29543755 -393.90911839 -100.24533357 217.31836540 -17.34719666 422.97707215 -197.0020 295.1962 -131.9602 -254.3975 -33.7405 -321.9040 Feb20-2021 15:53:15 Nodes: 1 Procs: 1 Feb20-2021 15:53:15 Nodes: 1 Procs: 1 0 Feb20-2021 15:53:16 Nodes: 1 Procs: 1 Feb20-2021 15:53:16 Nodes: 1 Procs: 1 Niobium (TZP, 3d frozen) 0 Feb20-2021 15:53:17 Nodes: 1 Procs: 1 Feb20-2021 15:53:17 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Feb20-2021 15:53:19 Nodes: 3 Procs: 84 *** (NO TITLE) *** -5 -11.76353971 -11.79211876 -11.80400243 -11.81756828 -11.82058925 -11.82299160 -11.82446286 -11.82559467 -11.82601529 -11.82660363 -11.82688895 -11.82727646 -11.82757265 -11.82785024 -11.82817317 -11.82853663 -11.82880932 -11.82909570 -11.82925675 -11.82956167 -11.82962099 -11.82964717 -11.82972323 -11.82974537 -11.82975548 -11.82975361 -11.82975539 GEOMETRY CONVERGED