ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Apr02-2021 21:06:57 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.32 0.03 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 Apr02-2021 21:06:57 Nodes: 1 Procs: 1 Apr02-2021 21:06:57 Nodes: 1 Procs: 1 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Apr02-2021 21:06:58 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.22 0.03 1.29 1 2 3 4 5 6 1 2 3 4 1 2 3 1 2 3 2.000 2.000 0.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 3.000 0.000 0.000 14.000 0.000 0.000 -72.755 -5.438 1.149 14.442 84.369 82466.595 -39.462 -0.588 19.371 119.253 -3.592 3.193 26.757 -25.167 53.137 407.274 S S S S S S P P P P D D D F F F S P F S D P S D S P D F S P F S 1 1 1 2 1 2 3 2 4 3 3 2 5 4 3 6 2.00 6.00 14.00 2.00 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -72.7547 -39.4619 -25.1674 -5.4383 -3.5916 -0.5880 1.1490 3.1925 14.4417 19.3711 26.7574 53.1371 84.3692 119.2525 407.2741 82466.5953 1 Ta -0.0000 4.0000 6.0000 3.0000 14.0000 Apr02-2021 21:06:57 Nodes: 1 Procs: 1 Apr02-2021 21:06:57 Nodes: 1 Procs: 1 0 Apr02-2021 21:06:58 Nodes: 1 Procs: 1 Apr02-2021 21:06:58 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Apr02-2021 21:07:00 Hydrogen (TZP) kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.45 0.01 0.49 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 Apr02-2021 21:06:57 Nodes: 1 Procs: 1 Apr02-2021 21:06:57 Nodes: 1 Procs: 1 0 Apr02-2021 21:06:58 Nodes: 1 Procs: 1 Apr02-2021 21:06:58 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Apr02-2021 21:07:00 Nodes: 1 Procs: 1 Apr02-2021 21:07:00 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Apr02-2021 21:07:01 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 2060.514899999999 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PW92 == Not Default == Restricted Restricted Point Charge Nuclei Frozen Orbital(s) 3 1 1.93000 78.39000 conjugate-gradient 1000 1.0E-08 0.00000 t21.O ADF 2019 Apr02-2021 21:07:00 1 1 Oxygen TZP 1s t21.Ta ADF 2019 Apr02-2021 21:06:58 1 1 Tantalum TZP 4d t21.H ADF 2019 Apr02-2021 21:06:57 1 1 Hydrogen TZP 1 1 -12.74302303 0.19818930 0.00100000 F 0.04505012 0.00066667 F 0.19818930 0.04505012 0.17708886 0.01000000 F 0.02767011 0.00666667 F Cartesian 2060.514899999999 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Rho 0.3188720E+03 3,-3 25 3 -3 4.344530 4.738588 12.378984 Rho 0.3189071E+03 3,-3 26 3 -3 1.792114 3.853216 11.945644 Rho 0.3189249E+03 3,-3 27 3 -3 3.075550 2.426917 14.184036 Rho 0.3190454E+03 3,-3 28 3 -3 4.630439 6.839142 6.086247 Rho 0.3882647E+07 3,-3 29 3 -3 3.688264 4.096015 7.675548 Rho 0.3882647E+07 3,-3 30 3 -3 5.463412 8.238944 9.085890 Rho 0.3882647E+07 3,-3 31 3 -3 2.301231 7.116532 8.551011 Rho 0.3882647E+07 3,-3 32 3 -3 4.542693 5.438372 10.643702 Rho 0.3882646E+07 3,-3 33 3 -3 1.365775 4.395695 10.195406 Rho 0.3882647E+07 3,-3 34 3 -3 2.756011 1.424631 9.371582 Rho 0.3882647E+07 3,-3 35 3 -3 6.776080 5.212557 8.194518 Rho 0.3882647E+07 3,-3 36 3 -3 3.622689 2.771683 12.487175 Rho 0.3882647E+07 3,-3 37 3 -3 5.196661 1.873542 8.867829 Rho 0.4613830E+00 3,-3 38 3 +1 2.535201 4.383523 9.205762 Rho 0.2654342E-01 |GRAD(Rho)| 0.2384643E-13 GRAD(Rho)x -0.1860190E-13 GRAD(Rho)y -0.3082298E-15 GRAD(Rho)z 0.1491732E-13 Laplacian 0.8686094E-01 (-1/4)Del**2(Rho)) -0.2171524E-01 Diamond 0.8236463E-02 Metallicity 0.1873772E+01 Ellipticity -0.1972646E+01 Gb(Abramov) 0.2125839E-01 Vb(Abramov) -0.2080154E-01 Hb(Abramov) 0.4568468E-03 Ex_ueg -0.5847822E-02 Ec_ueg -0.1166732E-02 Delta_ex -0.5078403E-02 Delta_ec 0.7398359E-03 Delta_et -0.6764770E-02 Pxc 0.5012136E+01 Qxc -0.6864229E+01 3,+1 39 3 -1 0.455059 4.726626 10.258570 Rho 0.2012419E+00 |GRAD(Rho)| 0.1645692E-12 GRAD(Rho)x 0.1555143E-12 GRAD(Rho)y -0.5310227E-13 GRAD(Rho)z -0.8858454E-14 Laplacian 0.7802347E+00 (-1/4)Del**2(Rho)) -0.1950587E+00 Diamond 0.2217959E+01 Metallicity 0.6103587E+01 Ellipticity 0.7675137E-02 Gb(Abramov) 0.3284654E+00 Vb(Abramov) -0.4618721E+00 Hb(Abramov) -0.1334067E+00 Ex_ueg -0.8709827E-01 Ec_ueg -0.1180116E-01 Delta_ex -0.8997332E-01 Delta_ec 0.1794742E-01 Delta_et -0.2455239E+00 Pxc 0.7380480E+01 Qxc -0.5013162E+01 3,-1 40 3 +3 5.842563 6.889469 7.661091 Rho 0.1202564E-01 |GRAD(Rho)| 0.2041296E-16 GRAD(Rho)x 0.1819609E-16 GRAD(Rho)y 0.5522469E-17 GRAD(Rho)z 0.7422517E-17 Laplacian 0.4255184E-01 (-1/4)Del**2(Rho)) -0.1063796E-01 Diamond 0.7842596E-03 Metallicity 0.1022214E+01 Ellipticity -0.8355373E+00 Gb(Abramov) 0.8904352E-02 Vb(Abramov) -0.7170745E-02 Hb(Abramov) 0.1733607E-02 Ex_ueg -0.2034836E-02 Ec_ueg -0.4607529E-03 Delta_ex -0.1826015E-02 Delta_ec 0.7602106E-04 Delta_et -0.9359370E-03 Pxc 0.4416329E+01 Qxc -0.2401985E+02 3,+3 41 3 -1 1.422084 7.511711 8.610628 Rho 0.2077386E+00 |GRAD(Rho)| 0.5029285E-08 GRAD(Rho)x -0.4578420E-08 GRAD(Rho)y 0.2058010E-08 GRAD(Rho)z 0.3104332E-09 Laplacian 0.7918783E+00 (-1/4)Del**2(Rho)) -0.1979696E+00 Diamond 0.2344858E+01 Metallicity 0.6340886E+01 Ellipticity 0.4496876E-02 Gb(Abramov) 0.3411968E+00 Vb(Abramov) -0.4844240E+00 Hb(Abramov) -0.1432272E+00 Ex_ueg -0.9086736E-01 Ec_ueg -0.1223755E-01 Delta_ex -0.9210360E-01 Delta_ec 0.1812590E-01 Delta_et -0.2487825E+00 Pxc 0.7425289E+01 Qxc -0.5081327E+01 3,-1 42 3 -1 2.103317 6.047157 8.354675 Rho 0.9543314E-01 |GRAD(Rho)| 0.5517267E-12 GRAD(Rho)x 0.4697430E-12 GRAD(Rho)y -0.2887121E-12 GRAD(Rho)z 0.1972795E-13 Laplacian 0.3785336E+00 (-1/4)Del**2(Rho)) -0.9463341E-01 Diamond 0.4492845E+00 Metallicity 0.3628057E+01 Ellipticity 0.2728027E-01 Gb(Abramov) 0.1203115E+00 Vb(Abramov) -0.1459896E+00 Hb(Abramov) -0.2567809E-01 Ex_ueg -0.3220950E-01 Ec_ueg -0.5049248E-02 Delta_ex -0.3656963E-01 Delta_ec 0.1080433E-01 Delta_et -0.1331124E+00 Pxc 0.6379069E+01 Qxc -0.3384720E+01 3,-1 43 3 +1 2.086277 5.482760 9.394377 Rho 0.3373643E-01 |GRAD(Rho)| 0.1064123E-15 GRAD(Rho)x 0.4279664E-17 GRAD(Rho)y 0.3929426E-16 GRAD(Rho)z 0.9879888E-16 Laplacian 0.1154579E+00 (-1/4)Del**2(Rho)) -0.2886447E-01 Diamond 0.1795659E-01 Metallicity 0.2102268E+01 Ellipticity -0.3275735E+01 Gb(Abramov) 0.2935646E-01 Vb(Abramov) -0.2984844E-01 Hb(Abramov) -0.4919836E-03 Ex_ueg -0.8051012E-02 Ec_ueg -0.1537898E-02 Delta_ex -0.7430741E-02 Delta_ec 0.1326485E-02 Delta_et -0.1256314E-01 Pxc 0.5235075E+01 Qxc -0.5601829E+01 3,+1 44 3 -1 2.431167 6.606152 9.525344 Rho 0.9399084E-01 |GRAD(Rho)| 0.5888730E-15 GRAD(Rho)x -0.8047745E-16 GRAD(Rho)y 0.4464812E-15 GRAD(Rho)z -0.3754321E-15 Laplacian 0.3730065E+00 (-1/4)Del**2(Rho)) -0.9325161E-01 Diamond 0.4358611E+00 Metallicity 0.3589545E+01 Ellipticity 0.2730305E-01 Gb(Abramov) 0.1179562E+00 Vb(Abramov) -0.1426608E+00 Hb(Abramov) -0.2470460E-01 Ex_ueg -0.3156209E-01 Ec_ueg -0.4962499E-02 Delta_ex -0.3593182E-01 Delta_ec 0.1072155E-01 Delta_et -0.1317200E+00 Pxc 0.6360120E+01 Qxc -0.3351364E+01 3,-1 45 3 -1 2.760427 4.617557 7.943934 Rho 0.1002957E+00 |GRAD(Rho)| 0.6089811E-15 GRAD(Rho)x 0.4793461E-15 GRAD(Rho)y -0.2674320E-15 GRAD(Rho)z -0.2637525E-15 Laplacian 0.3994362E+00 (-1/4)Del**2(Rho)) -0.9985904E-01 Diamond 0.5025828E+00 Metallicity 0.3735107E+01 Ellipticity 0.1973220E-01 Gb(Abramov) 0.1287367E+00 Vb(Abramov) -0.1576144E+00 Hb(Abramov) -0.2887768E-01 Ex_ueg -0.3441609E-01 Ec_ueg -0.5342968E-02 Delta_ex -0.3902143E-01 Delta_ec 0.1125335E-01 Delta_et -0.1400216E+00 Pxc 0.6441380E+01 Qxc -0.3467539E+01 3,-1 46 3 +1 2.839827 4.828326 10.137238 Rho 0.2759331E-01 |GRAD(Rho)| 0.3384969E-14 GRAD(Rho)x -0.3275454E-14 GRAD(Rho)y -0.7818499E-15 GRAD(Rho)z 0.3436949E-15 Laplacian 0.8987322E-01 (-1/4)Del**2(Rho)) -0.2246830E-01 Diamond 0.9295911E-02 Metallicity 0.1931921E+01 Ellipticity -0.2145180E+01 Gb(Abramov) 0.2221337E-01 Vb(Abramov) -0.2195843E-01 Hb(Abramov) 0.2549371E-03 Ex_ueg -0.6158244E-02 Ec_ueg -0.1220149E-02 Delta_ex -0.5342387E-02 Delta_ec 0.8162169E-03 Delta_et -0.7491740E-02 Pxc 0.5047123E+01 Qxc -0.6545303E+01 3,+1 47 3 -1 4.694161 3.855892 7.714587 Rho 0.1416096E+00 |GRAD(Rho)| 0.4444975E-12 GRAD(Rho)x 0.4247294E-12 GRAD(Rho)y 0.1139527E-12 GRAD(Rho)z 0.6479032E-13 Laplacian 0.5599416E+00 (-1/4)Del**2(Rho)) -0.1399854E+00 Diamond 0.1072160E+01 Metallicity 0.4734689E+01 Ellipticity 0.2613892E-01 Gb(Abramov) 0.2037881E+00 Vb(Abramov) -0.2675909E+00 Hb(Abramov) -0.6380275E-01 Ex_ueg -0.5451406E-01 Ec_ueg -0.7908588E-02 Delta_ex -0.5943325E-01 Delta_ec 0.1466423E-01 Delta_et -0.1941377E+00 Pxc 0.6893021E+01 Qxc -0.4052939E+01 3,-1 48 3 +3 3.173002 5.271054 9.199759 Rho 0.1387832E-01 |GRAD(Rho)| 0.1501839E-16 GRAD(Rho)x 0.8552469E-17 GRAD(Rho)y 0.5618902E-17 GRAD(Rho)z -0.1099251E-16 Laplacian 0.5497769E-01 (-1/4)Del**2(Rho)) -0.1374442E-01 Diamond 0.1037785E-02 Metallicity 0.1004589E+01 Ellipticity -0.2659302E+00 Gb(Abramov) 0.1146420E-01 Vb(Abramov) -0.9183972E-02 Hb(Abramov) 0.2280225E-02 Ex_ueg -0.2463208E-02 Ec_ueg -0.5469587E-03 Delta_ex -0.2415431E-02 Delta_ec 0.1150732E-04 Delta_et -0.5834512E-03 Pxc 0.4503462E+01 Qxc -0.2099038E+03 3,+3 49 3 +1 5.697933 6.629856 8.657126 Rho 0.2258923E-01 |GRAD(Rho)| 0.4048073E-16 GRAD(Rho)x -0.3487715E-16 GRAD(Rho)y 0.1065928E-16 GRAD(Rho)z -0.1756853E-16 Laplacian 0.7157616E-01 (-1/4)Del**2(Rho)) -0.1789404E-01 Diamond 0.6798599E-02 Metallicity 0.1737857E+01 Ellipticity -0.3469383E+01 Gb(Abramov) 0.1711224E-01 Vb(Abramov) -0.1633044E-01 Hb(Abramov) 0.7818009E-03 Ex_ueg -0.4716144E-02 Ec_ueg -0.9681189E-03 Delta_ex -0.4166048E-02 Delta_ec 0.9163473E-03 Delta_et -0.7978472E-02 Pxc 0.4871451E+01 Qxc -0.4546363E+01 3,+1 50 3 +1 3.117434 5.800103 8.342001 Rho 0.2513161E-01 |GRAD(Rho)| 0.5961484E-16 GRAD(Rho)x -0.5214965E-16 GRAD(Rho)y -0.1964815E-16 GRAD(Rho)z -0.2117295E-16 Laplacian 0.8188411E-01 (-1/4)Del**2(Rho)) -0.2047103E-01 Diamond 0.7713656E-02 Metallicity 0.1814599E+01 Ellipticity -0.2167808E+01 Gb(Abramov) 0.1983847E-01 Vb(Abramov) -0.1920591E-01 Hb(Abramov) 0.6325587E-03 Ex_ueg -0.5436825E-02 Ec_ueg -0.1095343E-02 Delta_ex -0.4768418E-02 Delta_ec 0.7976877E-03 Delta_et -0.7185444E-02 Pxc 0.4963584E+01 Qxc -0.5977801E+01 3,+1 51 3 -1 3.653407 3.926956 8.782334 Rho 0.8930745E-01 |GRAD(Rho)| 0.3039459E-14 GRAD(Rho)x 0.8650138E-15 GRAD(Rho)y 0.2738132E-14 GRAD(Rho)z -0.9963411E-15 Laplacian 0.3589469E+00 (-1/4)Del**2(Rho)) -0.8973673E-01 Diamond 0.3897052E+00 Metallicity 0.3425541E+01 Ellipticity 0.9516300E-02 Gb(Abramov) 0.1110573E+00 Vb(Abramov) -0.1323778E+00 Hb(Abramov) -0.2132056E-01 Ex_ueg -0.2948280E-01 Ec_ueg -0.4682024E-02 Delta_ex -0.3408330E-01 Delta_ec 0.1026699E-01 Delta_et -0.1246192E+00 Pxc 0.6297020E+01 Qxc -0.3319698E+01 3,-1 52 3 -1 4.056789 4.559219 10.191245 Rho 0.9780717E-01 |GRAD(Rho)| 0.2158206E-15 GRAD(Rho)x -0.9143551E-16 GRAD(Rho)y -0.7935005E-16 GRAD(Rho)z -0.1786664E-15 Laplacian 0.3991964E+00 (-1/4)Del**2(Rho)) -0.9979911E-01 Diamond 0.4865577E+00 Metallicity 0.3584080E+01 Ellipticity 0.1326931E-01 Gb(Abramov) 0.1261474E+00 Vb(Abramov) -0.1524957E+00 Hb(Abramov) -0.2634829E-01 Ex_ueg -0.3328225E-01 Ec_ueg -0.5192411E-02 Delta_ex -0.3875865E-01 Delta_ec 0.1128581E-01 Delta_et -0.1396901E+00 Pxc 0.6409787E+01 Qxc -0.3434283E+01 3,-1 53 3 +1 3.762395 6.682503 7.481824 Rho 0.2246144E-01 |GRAD(Rho)| 0.7242370E-16 GRAD(Rho)x 0.4817283E-16 GRAD(Rho)y -0.2480472E-16 GRAD(Rho)z 0.4805515E-16 Laplacian 0.7092101E-01 (-1/4)Del**2(Rho)) -0.1773025E-01 Diamond 0.6386979E-02 Metallicity 0.1737404E+01 Ellipticity -0.2883841E+01 Gb(Abramov) 0.1695427E-01 Vb(Abramov) -0.1617829E-01 Hb(Abramov) 0.7759826E-03 Ex_ueg -0.4680603E-02 Ec_ueg -0.9617708E-03 Delta_ex -0.4084289E-02 Delta_ec 0.8415955E-03 Delta_et -0.7345071E-02 Pxc 0.4866651E+01 Qxc -0.4853031E+01 3,+1 54 3 +1 3.757964 3.649297 11.243567 Rho 0.1650144E-01 |GRAD(Rho)| 0.1162405E-13 GRAD(Rho)x 0.3574595E-14 GRAD(Rho)y 0.7311347E-14 GRAD(Rho)z 0.8299692E-14 Laplacian 0.5388721E-01 (-1/4)Del**2(Rho)) -0.1347180E-01 Diamond 0.2986709E-02 Metallicity 0.1367720E+01 Ellipticity -0.1909450E+01 Gb(Abramov) 0.1205215E-01 Vb(Abramov) -0.1063249E-01 Hb(Abramov) 0.1419657E-02 Ex_ueg -0.3102756E-02 Ec_ueg -0.6711649E-03 Delta_ex -0.2816059E-02 Delta_ec 0.5783454E-03 Delta_et -0.4755843E-02 Pxc 0.4622942E+01 Qxc -0.4869164E+01 3,+1 55 3 -1 3.998202 3.804748 12.420883 Rho 0.9399709E-01 |GRAD(Rho)| 0.5123152E-15 GRAD(Rho)x 0.1577853E-15 GRAD(Rho)y 0.4384785E-15 GRAD(Rho)z 0.2128551E-15 Laplacian 0.3899531E+00 (-1/4)Del**2(Rho)) -0.9748827E-01 Diamond 0.4589212E+00 Metallicity 0.3433930E+01 Ellipticity 0.4876824E-01 Gb(Abramov) 0.1207868E+00 Vb(Abramov) -0.1440854E+00 Hb(Abramov) -0.2329857E-01 Ex_ueg -0.3156489E-01 Ec_ueg -0.4962875E-02 Delta_ex -0.3762470E-01 Delta_ec 0.1131533E-01 Delta_et -0.1391322E+00 Pxc 0.6360203E+01 Qxc -0.3325108E+01 3,-1 56 3 -1 3.743823 4.556071 6.769841 Rho 0.1545497E+00 |GRAD(Rho)| 0.3896531E-15 GRAD(Rho)x -0.4655971E-16 GRAD(Rho)y 0.2112026E-15 GRAD(Rho)z -0.3241222E-15 Laplacian 0.6243554E+00 (-1/4)Del**2(Rho)) -0.1560889E+00 Diamond 0.1316793E+01 Metallicity 0.4912412E+01 Ellipticity 0.2241559E-01 Gb(Abramov) 0.2318547E+00 Vb(Abramov) -0.3076206E+00 Hb(Abramov) -0.7576585E-01 Ex_ueg -0.6125514E-01 Ec_ueg -0.8735393E-02 Delta_ex -0.6759594E-01 Delta_ec 0.1581433E-01 Delta_et -0.2115988E+00 Pxc 0.7012294E+01 Qxc -0.4274349E+01 3,-1 57 3 -1 4.097054 5.090735 8.088527 Rho 0.7507250E-01 |GRAD(Rho)| 0.1867057E-15 GRAD(Rho)x 0.6716294E-16 GRAD(Rho)y 0.1732724E-15 GRAD(Rho)z -0.1802317E-16 Laplacian 0.3067510E+00 (-1/4)Del**2(Rho)) -0.7668775E-01 Diamond 0.2651474E+00 Metallicity 0.3001203E+01 Ellipticity 0.6735647E-02 Gb(Abramov) 0.8948441E-01 Vb(Abramov) -0.1022811E+00 Hb(Abramov) -0.1279666E-01 Ex_ueg -0.2338978E-01 Ec_ueg -0.3841698E-02 Delta_ex -0.2788513E-01 Delta_ec 0.8884509E-02 Delta_et -0.1036234E+00 Pxc 0.6088398E+01 Qxc -0.3138624E+01 3,-1 58 3 +1 4.072424 4.883805 9.135873 Rho 0.2761843E-01 |GRAD(Rho)| 0.1762376E-15 GRAD(Rho)x 0.5261791E-16 GRAD(Rho)y 0.1566380E-15 GRAD(Rho)z -0.6128276E-16 Laplacian 0.8587151E-01 (-1/4)Del**2(Rho)) -0.2146788E-01 Diamond 0.1038165E-01 Metallicity 0.2025018E+01 Ellipticity -0.3784852E+01 Gb(Abramov) 0.2155739E-01 Vb(Abramov) -0.2164691E-01 Hb(Abramov) -0.8951522E-04 Ex_ueg -0.6165718E-02 Ec_ueg -0.1221430E-02 Delta_ex -0.5247392E-02 Delta_ec 0.1032580E-02 Delta_et -0.9404623E-02 Pxc 0.5047948E+01 Qxc -0.5081826E+01 3,+1 59 3 -1 4.549203 6.405021 7.310783 Rho 0.3593060E-01 |GRAD(Rho)| 0.9304641E-16 GRAD(Rho)x -0.2603210E-16 GRAD(Rho)y -0.1054958E-16 GRAD(Rho)z 0.8870553E-16 Laplacian 0.1422640E+00 (-1/4)Del**2(Rho)) -0.3556601E-01 Diamond 0.4448349E-01 Metallicity 0.1895072E+01 Ellipticity 0.4296428E-02 Gb(Abramov) 0.3494403E-01 Vb(Abramov) -0.3432204E-01 Hb(Abramov) 0.6219807E-03 Ex_ueg -0.8756645E-02 Ec_ueg -0.1653380E-02 Delta_ex -0.1068334E-01 Delta_ec 0.4064892E-02 Delta_et -0.3923011E-01 Pxc 0.5296208E+01 Qxc -0.2628198E+01 3,-1 60 3 +1 4.256893 5.753642 7.104338 Rho 0.2388771E-01 |GRAD(Rho)| 0.1796145E-15 GRAD(Rho)x 0.3258249E-16 GRAD(Rho)y 0.1145041E-15 GRAD(Rho)z -0.1344937E-15 Laplacian 0.7503226E-01 (-1/4)Del**2(Rho)) -0.1875806E-01 Diamond 0.5656624E-02 Metallicity 0.1819656E+01 Ellipticity -0.1779368E+01 Gb(Abramov) 0.1819425E-01 Vb(Abramov) -0.1763043E-01 Hb(Abramov) 0.5638175E-03 Ex_ueg -0.5081021E-02 Ec_ueg -0.1032877E-02 Delta_ex -0.4199373E-02 Delta_ec 0.5395657E-03 Delta_et -0.4903090E-02 Pxc 0.4919292E+01 Qxc -0.7782876E+01 3,+1 61 3 +1 4.455954 2.506147 8.321120 Rho 0.1048560E-01 |GRAD(Rho)| 0.8132250E-15 GRAD(Rho)x -0.6261350E-15 GRAD(Rho)y -0.3765418E-15 GRAD(Rho)z 0.3570800E-15 Laplacian 0.3802837E-01 (-1/4)Del**2(Rho)) -0.9507093E-02 Diamond 0.1022613E-02 Metallicity 0.9102507E+00 Ellipticity -0.1312927E+01 Gb(Abramov) 0.7780368E-02 Vb(Abramov) -0.6053644E-02 Hb(Abramov) 0.1726725E-02 Ex_ueg -0.1695025E-02 Ec_ueg -0.3901183E-03 Delta_ex -0.1719832E-02 Delta_ec 0.3428728E-03 Delta_et -0.2610546E-02 Pxc 0.4344901E+01 Qxc -0.5015947E+01 3,+1 62 3 +1 5.987550 6.973559 7.579816 Rho 0.1208526E-01 |GRAD(Rho)| 0.1282364E-14 GRAD(Rho)x 0.1166720E-14 GRAD(Rho)y 0.3560605E-16 GRAD(Rho)z -0.5309953E-15 Laplacian 0.4523717E-01 (-1/4)Del**2(Rho)) -0.1130929E-01 Diamond 0.1150076E-02 Metallicity 0.9694922E+00 Ellipticity -0.1108763E+01 Gb(Abramov) 0.9366907E-02 Vb(Abramov) -0.7424521E-02 Hb(Abramov) 0.1942386E-02 Ex_ueg -0.2048297E-02 Ec_ueg -0.4635063E-03 Delta_ex -0.2033028E-02 Delta_ec 0.2394944E-03 Delta_et -0.2065094E-02 Pxc 0.4419136E+01 Qxc -0.8488832E+01 3,+1 63 3 -1 6.298708 7.615641 8.942663 Rho 0.1275093E+00 |GRAD(Rho)| 0.3379585E-09 GRAD(Rho)x -0.2681905E-09 GRAD(Rho)y 0.2004230E-09 GRAD(Rho)z 0.4604783E-10 Laplacian 0.5151950E+00 (-1/4)Del**2(Rho)) -0.1287987E+00 Diamond 0.8720349E+00 Metallicity 0.4320605E+01 Ellipticity 0.1960421E-02 Gb(Abramov) 0.1786139E+00 Vb(Abramov) -0.2284291E+00 Hb(Abramov) -0.4981518E-01 Ex_ueg -0.4739955E-01 Ec_ueg -0.7019738E-02 Delta_ex -0.5334639E-01 Delta_ec 0.1388689E-01 Delta_et -0.1808624E+00 Pxc 0.6752324E+01 Qxc -0.3841493E+01 3,-1 64 3 -1 6.911978 6.203276 8.525788 Rho 0.1265149E+00 |GRAD(Rho)| 0.3585630E-15 GRAD(Rho)x -0.4587530E-17 GRAD(Rho)y 0.1284509E-15 GRAD(Rho)z -0.3347339E-15 Laplacian 0.5083791E+00 (-1/4)Del**2(Rho)) -0.1270948E+00 Diamond 0.8553408E+00 Metallicity 0.4321768E+01 Ellipticity 0.2061206E-02 Gb(Abramov) 0.1762756E+00 Vb(Abramov) -0.2254563E+00 Hb(Abramov) -0.4918077E-01 Ex_ueg -0.4690731E-01 Ec_ueg -0.6957547E-02 Delta_ex -0.5257841E-01 Delta_ec 0.1379317E-01 Delta_et -0.1795160E+00 Pxc 0.6741933E+01 Qxc -0.3811917E+01 3,-1 65 3 +1 5.541536 5.411975 9.081907 Rho 0.2666474E-01 |GRAD(Rho)| 0.9235989E-16 GRAD(Rho)x -0.3619032E-16 GRAD(Rho)y 0.3811091E-16 GRAD(Rho)z -0.7594846E-16 Laplacian 0.8694079E-01 (-1/4)Del**2(Rho)) -0.2173520E-01 Diamond 0.8380873E-02 Metallicity 0.1886334E+01 Ellipticity -0.2028493E+01 Gb(Abramov) 0.2132344E-01 Vb(Abramov) -0.2091168E-01 Hb(Abramov) 0.4117586E-03 Ex_ueg -0.5883489E-02 Ec_ueg -0.1172891E-02 Delta_ex -0.5098173E-02 Delta_ec 0.7554738E-03 Delta_et -0.6907142E-02 Pxc 0.5016227E+01 Qxc -0.6748312E+01 3,+1 66 3 +1 2.505701 2.980979 9.624502 Rho 0.2369415E-01 |GRAD(Rho)| 0.4450670E-16 GRAD(Rho)x -0.3134772E-16 GRAD(Rho)y -0.3150356E-16 GRAD(Rho)z 0.2385881E-17 Laplacian 0.7714348E-01 (-1/4)Del**2(Rho)) -0.1928587E-01 Diamond 0.7276466E-02 Metallicity 0.1746020E+01 Ellipticity -0.2549953E+01 Gb(Abramov) 0.1846950E-01 Vb(Abramov) -0.1765313E-01 Hb(Abramov) 0.8163698E-03 Ex_ueg -0.5026203E-02 Ec_ueg -0.1023194E-02 Delta_ex -0.4485378E-02 Delta_ec 0.8727303E-03 Delta_et -0.7720155E-02 Pxc 0.4912267E+01 Qxc -0.5139478E+01 3,+1 67 3 +1 4.891408 7.171788 7.803817 Rho 0.2090645E-01 |GRAD(Rho)| 0.1496519E-16 GRAD(Rho)x 0.1334172E-17 GRAD(Rho)y -0.9434799E-17 GRAD(Rho)z 0.1153956E-16 Laplacian 0.6456522E-01 (-1/4)Del**2(Rho)) -0.1614130E-01 Diamond 0.5535754E-02 Metallicity 0.1693356E+01 Ellipticity -0.3521637E+01 Gb(Abramov) 0.1531636E-01 Vb(Abramov) -0.1449143E-01 Hb(Abramov) 0.8249393E-03 Ex_ueg -0.4253620E-02 Ec_ueg -0.8849051E-03 Delta_ex -0.3682293E-02 Delta_ec 0.8329409E-03 Delta_et -0.7124817E-02 Pxc 0.4806865E+01 Qxc -0.4420833E+01 3,+1 68 3 -1 3.423838 6.543675 8.505730 Rho 0.4385305E-01 |GRAD(Rho)| 0.8814238E-16 GRAD(Rho)x 0.5617353E-16 GRAD(Rho)y -0.7237897E-17 GRAD(Rho)z -0.6753685E-16 Laplacian 0.1769934E+00 (-1/4)Del**2(Rho)) -0.4424834E-01 Diamond 0.7476201E-01 Metallicity 0.2123192E+01 Ellipticity 0.5652882E-02 Gb(Abramov) 0.4515684E-01 Vb(Abramov) -0.4606535E-01 Hb(Abramov) -0.9085050E-03 Ex_ueg -0.1142137E-01 Ec_ueg -0.2078022E-02 Delta_ex -0.1408197E-01 Delta_ec 0.5250727E-02 Delta_et -0.5348005E-01 Pxc 0.5496270E+01 Qxc -0.2681908E+01 3,-1 69 3 -1 2.532853 4.073381 9.980965 Rho 0.5159748E-01 |GRAD(Rho)| 0.4231520E-16 GRAD(Rho)x 0.1167635E-16 GRAD(Rho)y 0.1048246E-16 GRAD(Rho)z -0.3929831E-16 Laplacian 0.2073253E+00 (-1/4)Del**2(Rho)) -0.5183133E-01 Diamond 0.1096775E+00 Metallicity 0.2376886E+01 Ellipticity 0.1738836E-01 Gb(Abramov) 0.5508708E-01 Vb(Abramov) -0.5834282E-01 Hb(Abramov) -0.3255747E-02 Ex_ueg -0.1418697E-01 Ec_ueg -0.2503365E-02 Delta_ex -0.1720078E-01 Delta_ec 0.6175105E-02 Delta_et -0.6565052E-01 Pxc 0.5667160E+01 Qxc -0.2785504E+01 3,-1 70 3 -1 1.984638 5.312566 10.305101 Rho 0.9176418E-01 |GRAD(Rho)| 0.4751608E-13 GRAD(Rho)x 0.2644376E-13 GRAD(Rho)y 0.3917567E-13 GRAD(Rho)z 0.4875713E-14 Laplacian 0.3620643E+00 (-1/4)Del**2(Rho)) -0.9051608E-01 Diamond 0.4105227E+00 Metallicity 0.3553171E+01 Ellipticity 0.2339883E-01 Gb(Abramov) 0.1139472E+00 Vb(Abramov) -0.1373784E+00 Hb(Abramov) -0.2343115E-01 Ex_ueg -0.3056910E-01 Ec_ueg -0.4828917E-02 Delta_ex -0.3467724E-01 Delta_ec 0.1044436E-01 Delta_et -0.1276539E+00 Pxc 0.6330426E+01 Qxc -0.3320189E+01 3,-1 71 3 -1 3.198421 2.632754 9.579488 Rho 0.3545759E-01 |GRAD(Rho)| 0.1637754E-15 GRAD(Rho)x -0.4213057E-16 GRAD(Rho)y -0.1510302E-15 GRAD(Rho)z -0.4729991E-16 Laplacian 0.1396982E+00 (-1/4)Del**2(Rho)) -0.3492455E-01 Diamond 0.4435366E-01 Metallicity 0.1887720E+01 Ellipticity 0.1339298E-01 Gb(Abramov) 0.3427100E-01 Vb(Abramov) -0.3361744E-01 Hb(Abramov) 0.6535528E-03 Ex_ueg -0.8603278E-02 Ec_ueg -0.1628402E-02 Delta_ex -0.1055528E-01 Delta_ec 0.4168711E-02 Delta_et -0.4009525E-01 Pxc 0.5283265E+01 Qxc -0.2532025E+01 3,-1 72 3 +1 3.367082 2.804302 10.882477 Rho 0.1489847E-01 |GRAD(Rho)| 0.1502005E-13 GRAD(Rho)x -0.1953030E-14 GRAD(Rho)y -0.1004703E-13 GRAD(Rho)z 0.1099293E-13 Laplacian 0.4637134E-01 (-1/4)Del**2(Rho)) -0.1159283E-01 Diamond 0.2303574E-02 Metallicity 0.1340499E+01 Ellipticity -0.2023260E+01 Gb(Abramov) 0.1031859E-01 Vb(Abramov) -0.9044337E-02 Hb(Abramov) 0.1274248E-02 Ex_ueg -0.2707534E-02 Ec_ueg -0.5949730E-03 Delta_ex -0.2371572E-02 Delta_ec 0.5255066E-03 Delta_et -0.4203134E-02 Pxc 0.4550685E+01 Qxc -0.4512925E+01 3,+1 73 3 -1 3.222486 2.020629 11.856968 Rho 0.1204689E+00 |GRAD(Rho)| 0.7189684E-15 GRAD(Rho)x -0.2216041E-15 GRAD(Rho)y -0.5761857E-15 GRAD(Rho)z -0.3685339E-15 Laplacian 0.4868484E+00 (-1/4)Del**2(Rho)) -0.1217121E+00 Diamond 0.7784376E+00 Metallicity 0.4159212E+01 Ellipticity 0.1602173E-01 Gb(Abramov) 0.1655125E+00 Vb(Abramov) -0.2093128E+00 Hb(Abramov) -0.4380038E-01 Ex_ueg -0.4394253E-01 Ec_ueg -0.6580870E-02 Delta_ex -0.4985023E-01 Delta_ec 0.1350688E-01 Delta_et -0.1745257E+00 Pxc 0.6677313E+01 Qxc -0.3690729E+01 3,-1 74 3 -1 3.298542 3.178909 7.573496 Rho 0.1682133E+00 |GRAD(Rho)| 0.5898645E-14 GRAD(Rho)x 0.5808857E-14 GRAD(Rho)y 0.9100793E-15 GRAD(Rho)z 0.4721768E-15 Laplacian 0.6772183E+00 (-1/4)Del**2(Rho)) -0.1693046E+00 Diamond 0.1573922E+01 Metallicity 0.5215767E+01 Ellipticity 0.4002709E-01 Gb(Abramov) 0.2600453E+00 Vb(Abramov) -0.3507860E+00 Hb(Abramov) -0.9074069E-01 Ex_ueg -0.6858020E-01 Ec_ueg -0.9619445E-02 Delta_ex -0.7481244E-01 Delta_ec 0.1667737E-01 Delta_et -0.2252734E+00 Pxc 0.7129330E+01 Qxc -0.4485864E+01 3,-1 75 3 +1 3.208631 2.779224 8.874637 Rho 0.2375065E-01 |GRAD(Rho)| 0.2804554E-14 GRAD(Rho)x 0.3629808E-15 GRAD(Rho)y 0.1465426E-14 GRAD(Rho)z -0.2363534E-14 Laplacian 0.7572700E-01 (-1/4)Del**2(Rho)) -0.1893175E-01 Diamond 0.5403209E-02 Metallicity 0.1785754E+01 Ellipticity -0.1654765E+01 Gb(Abramov) 0.1825574E-01 Vb(Abramov) -0.1757973E-01 Hb(Abramov) 0.6760084E-03 Ex_ueg -0.5042189E-02 Ec_ueg -0.1026019E-02 Delta_ex -0.4200911E-02 Delta_ec 0.4906026E-03 Delta_et -0.4488672E-02 Pxc 0.4914321E+01 Qxc -0.8562757E+01 3,+1 76 3 -1 3.329624 2.585629 13.398622 Rho 0.1990999E+00 |GRAD(Rho)| 0.8017665E-15 GRAD(Rho)x -0.2422379E-15 GRAD(Rho)y -0.1993577E-16 GRAD(Rho)z 0.7640373E-15 Laplacian 0.7305231E+00 (-1/4)Del**2(Rho)) -0.1826308E+00 Diamond 0.2084589E+01 Metallicity 0.6403699E+01 Ellipticity 0.1849605E-01 Gb(Abramov) 0.3166726E+00 Vb(Abramov) -0.4507145E+00 Hb(Abramov) -0.1340418E+00 Ex_ueg -0.8586439E-01 Ec_ueg -0.1165780E-01 Delta_ex -0.8424577E-01 Delta_ec 0.1727403E-01 Delta_et -0.2375910E+00 Pxc 0.7365401E+01 Qxc -0.4877019E+01 3,-1 77 3 +1 2.160178 2.705930 10.827929 Rho 0.1138832E-01 |GRAD(Rho)| 0.2487899E-16 GRAD(Rho)x 0.1854902E-17 GRAD(Rho)y -0.1972757E-16 GRAD(Rho)z -0.1504481E-16 Laplacian 0.4173842E-01 (-1/4)Del**2(Rho)) -0.1043460E-01 Diamond 0.1101636E-02 Metallicity 0.9517212E+00 Ellipticity -0.1215284E+01 Gb(Abramov) 0.8611542E-02 Vb(Abramov) -0.6788480E-02 Hb(Abramov) 0.1823062E-02 Ex_ueg -0.1892334E-02 Ec_ueg -0.4314057E-03 Delta_ex -0.1882557E-02 Delta_ec 0.2900060E-03 Delta_et -0.2345543E-02 Pxc 0.4386437E+01 Qxc -0.6491442E+01 3,+1 78 3 -1 2.666386 3.341205 12.190332 Rho 0.7598020E-01 |GRAD(Rho)| 0.2919003E-15 GRAD(Rho)x 0.6462184E-16 GRAD(Rho)y 0.1351695E-16 GRAD(Rho)z 0.2843363E-15 Laplacian 0.3184696E+00 (-1/4)Del**2(Rho)) -0.7961740E-01 Diamond 0.2871253E+00 Metallicity 0.2949256E+01 Ellipticity 0.2670250E-01 Gb(Abramov) 0.9221362E-01 Vb(Abramov) -0.1048098E+00 Hb(Abramov) -0.1259622E-01 Ex_ueg -0.2376761E-01 Ec_ueg -0.3894699E-02 Delta_ex -0.2922153E-01 Delta_ec 0.9545059E-02 Delta_et -0.1118909E+00 Pxc 0.6102555E+01 Qxc -0.3061429E+01 3,-1 79 3 -1 4.407345 8.389900 9.124158 Rho 0.1169510E+00 |GRAD(Rho)| 0.6025743E-13 GRAD(Rho)x 0.6016902E-13 GRAD(Rho)y -0.3058209E-14 GRAD(Rho)z -0.1137873E-14 Laplacian 0.4730045E+00 (-1/4)Del**2(Rho)) -0.1182511E+00 Diamond 0.7248112E+00 Metallicity 0.4074627E+01 Ellipticity 0.2117882E-01 Gb(Abramov) 0.1591389E+00 Vb(Abramov) -0.2000268E+00 Hb(Abramov) -0.4088782E-01 Ex_ueg -0.4223997E-01 Ec_ueg -0.6362861E-02 Delta_ex -0.4802542E-01 Delta_ec 0.1308805E-01 Delta_et -0.1680123E+00 Pxc 0.6638519E+01 Qxc -0.3669411E+01 3,-1 80 3 -1 5.377225 8.307798 8.038107 Rho 0.1261462E+00 |GRAD(Rho)| 0.5812176E-15 GRAD(Rho)x -0.5815898E-16 GRAD(Rho)y -0.1728676E-15 GRAD(Rho)z 0.5518589E-15 Laplacian 0.5077861E+00 (-1/4)Del**2(Rho)) -0.1269465E+00 Diamond 0.8517077E+00 Metallicity 0.4305823E+01 Ellipticity 0.2792442E-02 Gb(Abramov) 0.1757326E+00 Vb(Abramov) -0.2245186E+00 Hb(Abramov) -0.4878604E-01 Ex_ueg -0.4672516E-01 Ec_ueg -0.6934508E-02 Delta_ex -0.5248497E-01 Delta_ec 0.1379447E-01 Delta_et -0.1794567E+00 Pxc 0.6738064E+01 Qxc -0.3804784E+01 3,-1 81 3 +1 5.275421 4.952964 8.121727 Rho 0.2692061E-01 |GRAD(Rho)| 0.1176721E-15 GRAD(Rho)x 0.6714268E-16 GRAD(Rho)y -0.9371249E-16 GRAD(Rho)z -0.2359143E-16 Laplacian 0.8814217E-01 (-1/4)Del**2(Rho)) -0.2203554E-01 Diamond 0.8435895E-02 Metallicity 0.1890475E+01 Ellipticity -0.1965791E+01 Gb(Abramov) 0.2163330E-01 Vb(Abramov) -0.2123106E-01 Hb(Abramov) 0.4022387E-03 Ex_ueg -0.5958885E-02 Ec_ueg -0.1185892E-02 Delta_ex -0.5165706E-02 Delta_ec 0.7351614E-03 Delta_et -0.6742234E-02 Pxc 0.5024813E+01 Qxc -0.7026628E+01 3,+1 82 3 +1 3.391347 6.219155 9.293999 Rho 0.2429188E-01 |GRAD(Rho)| 0.8015865E-16 GRAD(Rho)x -0.2107147E-16 GRAD(Rho)y 0.4646295E-16 GRAD(Rho)z -0.6182715E-16 Laplacian 0.7975498E-01 (-1/4)Del**2(Rho)) -0.1993875E-01 Diamond 0.7749436E-02 Metallicity 0.1760451E+01 Ellipticity -0.2475828E+01 Gb(Abramov) 0.1914269E-01 Vb(Abramov) -0.1834664E-01 Hb(Abramov) 0.7960525E-03 Ex_ueg -0.5195969E-02 Ec_ueg -0.1053128E-02 Delta_ex -0.4665474E-02 Delta_ec 0.8945906E-03 Delta_et -0.7956857E-02 Pxc 0.4933844E+01 Qxc -0.5215206E+01 3,+1 83 3 -1 5.459663 5.092048 10.353664 Rho 0.1515335E+00 |GRAD(Rho)| 0.4396074E-15 GRAD(Rho)x -0.2649790E-15 GRAD(Rho)y -0.1006953E-15 GRAD(Rho)z 0.3360078E-15 Laplacian 0.5991906E+00 (-1/4)Del**2(Rho)) -0.1497977E+00 Diamond 0.1244926E+01 Metallicity 0.4953317E+01 Ellipticity 0.2673805E-01 Gb(Abramov) 0.2235310E+00 Vb(Abramov) -0.2972643E+00 Hb(Abramov) -0.7373333E-01 Ex_ueg -0.5966644E-01 Ec_ueg -0.8541755E-02 Delta_ex -0.6466331E-01 Delta_ec 0.1544060E-01 Delta_et -0.2064807E+00 Pxc 0.6985266E+01 Qxc -0.4187874E+01 3,-1 84 3 -1 4.432282 5.056746 11.565238 Rho 0.1653435E+00 |GRAD(Rho)| 0.2406596E-14 GRAD(Rho)x -0.4379770E-15 GRAD(Rho)y -0.9314110E-15 GRAD(Rho)z 0.2175397E-14 Laplacian 0.6729276E+00 (-1/4)Del**2(Rho)) -0.1682319E+00 Diamond 0.1531152E+01 Metallicity 0.5100627E+01 Ellipticity 0.4636377E-01 Gb(Abramov) 0.2551693E+00 Vb(Abramov) -0.3421067E+00 Hb(Abramov) -0.8693740E-01 Ex_ueg -0.6702468E-01 Ec_ueg -0.9432851E-02 Delta_ex -0.7401316E-01 Delta_ec 0.1663242E-01 Delta_et -0.2241700E+00 Pxc 0.7105453E+01 Qxc -0.4449932E+01 3,-1 85 3 -1 5.588454 5.621021 8.334447 Rho 0.4333816E-01 |GRAD(Rho)| 0.8259960E-16 GRAD(Rho)x 0.6120829E-16 GRAD(Rho)y -0.4116432E-16 GRAD(Rho)z -0.3717172E-16 Laplacian 0.1743523E+00 (-1/4)Del**2(Rho)) -0.4358807E-01 Diamond 0.7131854E-01 Metallicity 0.2113341E+01 Ellipticity 0.8255316E-02 Gb(Abramov) 0.4441146E-01 Vb(Abramov) -0.4523485E-01 Hb(Abramov) -0.8233879E-03 Ex_ueg -0.1124292E-01 Ec_ueg -0.2050084E-02 Delta_ex -0.1377079E-01 Delta_ec 0.5065288E-02 Delta_et -0.5141090E-01 Pxc 0.5484126E+01 Qxc -0.2718660E+01 3,-1 86 3 -1 4.505098 5.731545 9.512939 Rho 0.6834323E-01 |GRAD(Rho)| 0.7168650E-15 GRAD(Rho)x 0.1467474E-16 GRAD(Rho)y 0.2666807E-15 GRAD(Rho)z -0.6652529E-15 Laplacian 0.2784388E+00 (-1/4)Del**2(Rho)) -0.6960969E-01 Diamond 0.2133007E+00 Metallicity 0.2827327E+01 Ellipticity 0.1051282E-01 Gb(Abramov) 0.7920802E-01 Vb(Abramov) -0.8880634E-01 Hb(Abramov) -0.9598327E-02 Ex_ueg -0.2063696E-01 Ec_ueg -0.3451453E-02 Delta_ex -0.2474432E-01 Delta_ec 0.8145995E-02 Delta_et -0.9292102E-01 Pxc 0.5979211E+01 Qxc -0.3037606E+01 3,-1 87 3 +1 4.915467 6.853159 9.477602 Rho 0.2394654E-01 |GRAD(Rho)| 0.1158079E-15 GRAD(Rho)x 0.2836806E-16 GRAD(Rho)y 0.7014615E-16 GRAD(Rho)z 0.8767120E-16 Laplacian 0.7698520E-01 (-1/4)Del**2(Rho)) -0.1924630E-01 Diamond 0.6173927E-02 Metallicity 0.1780781E+01 Ellipticity -0.1865526E+01 Gb(Abramov) 0.1854311E-01 Vb(Abramov) -0.1783992E-01 Hb(Abramov) 0.7031916E-03 Ex_ueg -0.5097714E-02 Ec_ueg -0.1035822E-02 Delta_ex -0.4352032E-02 Delta_ec 0.6254875E-03 Delta_et -0.5641398E-02 Pxc 0.4921420E+01 Qxc -0.6957825E+01 3,+1 88 3 +1 5.334911 6.026078 7.377534 Rho 0.2258989E-01 |GRAD(Rho)| 0.1217694E-15 GRAD(Rho)x 0.8392285E-16 GRAD(Rho)y -0.5373620E-17 GRAD(Rho)z -0.8806745E-16 Laplacian 0.7150008E-01 (-1/4)Del**2(Rho)) -0.1787502E-01 Diamond 0.6761052E-02 Metallicity 0.1739790E+01 Ellipticity -0.3450935E+01 Gb(Abramov) 0.1709981E-01 Vb(Abramov) -0.1632460E-01 Hb(Abramov) 0.7752113E-03 Ex_ueg -0.4716326E-02 Ec_ueg -0.9681513E-03 Delta_ex -0.4157849E-02 Delta_ec 0.9085830E-03 Delta_et -0.7913617E-02 Pxc 0.4871476E+01 Qxc -0.4576191E+01 3,+1 89 3 -1 4.866683 6.402298 10.749480 Rho 0.1504950E+00 |GRAD(Rho)| 0.2875662E-15 GRAD(Rho)x -0.3827234E-16 GRAD(Rho)y -0.7340049E-16 GRAD(Rho)z 0.2753941E-15 Laplacian 0.6059365E+00 (-1/4)Del**2(Rho)) -0.1514841E+00 Diamond 0.1242626E+01 Metallicity 0.4842348E+01 Ellipticity 0.2124590E-01 Gb(Abramov) 0.2232459E+00 Vb(Abramov) -0.2950076E+00 Hb(Abramov) -0.7176176E-01 Ex_ueg -0.5912180E-01 Ec_ueg -0.8475206E-02 Delta_ex -0.6522206E-01 Delta_ec 0.1553544E-01 Delta_et -0.2073054E+00 Pxc 0.6975854E+01 Qxc -0.4198275E+01 3,-1 90 3 -1 6.547647 5.588829 7.236979 Rho 0.1261073E+00 |GRAD(Rho)| 0.6390046E-15 GRAD(Rho)x -0.2466289E-15 GRAD(Rho)y 0.6143361E-16 GRAD(Rho)z -0.5862823E-15 Laplacian 0.5078829E+00 (-1/4)Del**2(Rho)) -0.1269707E+00 Diamond 0.8508159E+00 Metallicity 0.4302786E+01 Ellipticity 0.1167476E-02 Gb(Abramov) 0.1757018E+00 Vb(Abramov) -0.2244328E+00 Hb(Abramov) -0.4873106E-01 Ex_ueg -0.4670591E-01 Ec_ueg -0.6932072E-02 Delta_ex -0.5248183E-01 Delta_ec 0.1378156E-01 Delta_et -0.1792506E+00 Pxc 0.6737655E+01 Qxc -0.3808119E+01 3,-1 91 3 -1 5.545468 6.347527 6.252755 Rho 0.1275741E+00 |GRAD(Rho)| 0.4451257E-15 GRAD(Rho)x -0.3990948E-15 GRAD(Rho)y -0.1810618E-15 GRAD(Rho)z -0.7795414E-16 Laplacian 0.5144482E+00 (-1/4)Del**2(Rho)) -0.1286121E+00 Diamond 0.8711881E+00 Metallicity 0.4330544E+01 Ellipticity 0.2004245E-02 Gb(Abramov) 0.1785681E+00 Vb(Abramov) -0.2285241E+00 Hb(Abramov) -0.4995601E-01 Ex_ueg -0.4743168E-01 Ec_ueg -0.7023795E-02 Delta_ex -0.5327413E-01 Delta_ec 0.1386257E-01 Delta_et -0.1805566E+00 Pxc 0.6752999E+01 Qxc -0.3843021E+01 3,-1 92 3 -1 1.653316 4.752054 9.142924 Rho 0.7594579E-01 |GRAD(Rho)| 0.6316560E-15 GRAD(Rho)x 0.1736197E-15 GRAD(Rho)y 0.1211918E-15 GRAD(Rho)z -0.5951118E-15 Laplacian 0.3028807E+00 (-1/4)Del**2(Rho)) -0.7572017E-01 Diamond 0.2693217E+00 Metallicity 0.3098711E+01 Ellipticity 0.2030876E-01 Gb(Abramov) 0.8958593E-01 Vb(Abramov) -0.1034517E+00 Hb(Abramov) -0.1386576E-01 Ex_ueg -0.2375326E-01 Ec_ueg -0.3892688E-02 Delta_ex -0.2769950E-01 Delta_ec 0.8920050E-02 Delta_et -0.1044380E+00 Pxc 0.6102021E+01 Qxc -0.3105307E+01 3,-1 93 3 +3 2.450040 2.852316 10.717404 Rho 0.1106967E-01 |GRAD(Rho)| 0.1015518E-13 GRAD(Rho)x 0.6074077E-14 GRAD(Rho)y 0.4828515E-14 GRAD(Rho)z -0.6551237E-14 Laplacian 0.3793292E-01 (-1/4)Del**2(Rho)) -0.9483229E-02 Diamond 0.6051688E-03 Metallicity 0.9988220E+00 Ellipticity -0.6212256E+00 Gb(Abramov) 0.7900829E-02 Vb(Abramov) -0.6318429E-02 Hb(Abramov) 0.1582400E-02 Ex_ueg -0.1822068E-02 Ec_ueg -0.4167939E-03 Delta_ex -0.1582248E-02 Delta_ec 0.5820102E-04 Delta_et -0.7751790E-03 Pxc 0.4371629E+01 Qxc -0.2718592E+02 3,+3 94 3 -1 3.794323 1.247524 9.220938 Rho 0.1199864E+00 |GRAD(Rho)| 0.1991463E-15 GRAD(Rho)x -0.3876023E-17 GRAD(Rho)y -0.1284780E-16 GRAD(Rho)z 0.1986936E-15 Laplacian 0.4687484E+00 (-1/4)Del**2(Rho)) -0.1171871E+00 Diamond 0.7557490E+00 Metallicity 0.4291015E+01 Ellipticity 0.8572671E-01 Gb(Abramov) 0.1619333E+00 Vb(Abramov) -0.2066796E+00 Hb(Abramov) -0.4474624E-01 Ex_ueg -0.4370801E-01 Ec_ueg -0.6550917E-02 Delta_ex -0.4808364E-01 Delta_ec 0.1325290E-01 Delta_et -0.1714945E+00 Pxc 0.6672046E+01 Qxc -0.3628159E+01 3,-1 95 3 -1 1.904913 2.051243 9.425767 Rho 0.1230741E+00 |GRAD(Rho)| 0.6474849E-15 GRAD(Rho)x -0.1505279E-15 GRAD(Rho)y -0.6234027E-15 GRAD(Rho)z -0.8914683E-16 Laplacian 0.4948295E+00 (-1/4)Del**2(Rho)) -0.1237074E+00 Diamond 0.8051450E+00 Metallicity 0.4240675E+01 Ellipticity 0.7671417E-02 Gb(Abramov) 0.1699054E+00 Vb(Abramov) -0.2161034E+00 Hb(Abramov) -0.4619802E-01 Ex_ueg -0.4521408E-01 Ec_ueg -0.6742869E-02 Delta_ex -0.5083847E-01 Delta_ec 0.1350628E-01 Delta_et -0.1749329E+00 Pxc 0.6705467E+01 Qxc -0.3764062E+01 3,-1 96 3 -1 2.866181 1.933732 8.378887 Rho 0.8637735E-01 |GRAD(Rho)| 0.3947083E-15 GRAD(Rho)x -0.4418124E-17 GRAD(Rho)y 0.2173656E-15 GRAD(Rho)z -0.3294348E-15 Laplacian 0.3524093E+00 (-1/4)Del**2(Rho)) -0.8810232E-01 Diamond 0.3713383E+00 Metallicity 0.3300393E+01 Ellipticity 0.5219831E-01 Gb(Abramov) 0.1071969E+00 Vb(Abramov) -0.1262915E+00 Hb(Abramov) -0.1909460E-01 Ex_ueg -0.2820016E-01 Ec_ueg -0.4507517E-02 Delta_ex -0.3328842E-01 Delta_ec 0.1029482E-01 Delta_et -0.1242040E+00 Pxc 0.6256251E+01 Qxc -0.3233510E+01 3,-1 97 3 -1 5.275470 2.508462 8.439099 Rho 0.1819221E-01 |GRAD(Rho)| 0.2834248E-16 GRAD(Rho)x -0.1829591E-16 GRAD(Rho)y -0.2065405E-16 GRAD(Rho)z -0.6478108E-17 Laplacian 0.6171996E-01 (-1/4)Del**2(Rho)) -0.1542999E-01 Diamond 0.1099553E-01 Metallicity 0.1404957E+01 Ellipticity 0.9829852E-01 Gb(Abramov) 0.1389974E-01 Vb(Abramov) -0.1236949E-01 Hb(Abramov) 0.1530250E-02 Ex_ueg -0.3533721E-02 Ec_ueg -0.7524735E-03 Delta_ex -0.4488643E-02 Delta_ec 0.2759925E-02 Delta_et -0.2177871E-01 Pxc 0.4696140E+01 Qxc -0.1626364E+01 3,-1 98 3 -1 3.651113 7.113501 6.410725 Rho 0.1169315E+00 |GRAD(Rho)| 0.1116560E-14 GRAD(Rho)x 0.8286693E-15 GRAD(Rho)y 0.3720169E-16 GRAD(Rho)z -0.7474151E-15 Laplacian 0.4724667E+00 (-1/4)Del**2(Rho)) -0.1181167E+00 Diamond 0.7232314E+00 Metallicity 0.4078130E+01 Ellipticity 0.2081331E-01 Gb(Abramov) 0.1590270E+00 Vb(Abramov) -0.1999373E+00 Hb(Abramov) -0.4091030E-01 Ex_ueg -0.4223058E-01 Ec_ueg -0.6361654E-02 Delta_ex -0.4796046E-01 Delta_ec 0.1305854E-01 Delta_et -0.1676050E+00 Pxc 0.6638301E+01 Qxc -0.3672729E+01 3,-1 99 3 -1 6.136257 4.380416 7.954965 Rho 0.1111737E+00 |GRAD(Rho)| 0.8339771E-12 GRAD(Rho)x -0.3995720E-12 GRAD(Rho)y -0.5934003E-12 GRAD(Rho)z -0.4286444E-12 Laplacian 0.4481354E+00 (-1/4)Del**2(Rho)) -0.1120339E+00 Diamond 0.6456205E+00 Metallicity 0.3952517E+01 Ellipticity 0.1652928E-01 Gb(Abramov) 0.1484919E+00 Vb(Abramov) -0.1849499E+00 Hb(Abramov) -0.3645801E-01 Ex_ueg -0.3948095E-01 Ec_ueg -0.6006747E-02 Delta_ex -0.4495412E-01 Delta_ec 0.1253107E-01 Delta_et -0.1593340E+00 Pxc 0.6572768E+01 Qxc -0.3587414E+01 3,-1 100 3 -1 6.500378 4.991394 9.210188 Rho 0.1117656E+00 |GRAD(Rho)| 0.6159127E-13 GRAD(Rho)x 0.1453467E-13 GRAD(Rho)y 0.2397948E-13 GRAD(Rho)z -0.5483805E-13 Laplacian 0.4531941E+00 (-1/4)Del**2(Rho)) -0.1132985E+00 Diamond 0.6575549E+00 Metallicity 0.3943143E+01 Ellipticity 0.1813504E-01 Gb(Abramov) 0.1499911E+00 Vb(Abramov) -0.1866836E+00 Hb(Abramov) -0.3669254E-01 Ex_ueg -0.3976148E-01 Ec_ueg -0.6043122E-02 Delta_ex -0.4552504E-01 Delta_ec 0.1266943E-01 Delta_et -0.1612725E+00 Pxc 0.6579626E+01 Qxc -0.3593298E+01 3,-1 101 3 -1 7.672463 4.855938 8.109973 Rho 0.2044708E+00 |GRAD(Rho)| 0.2161031E-14 GRAD(Rho)x -0.1988644E-14 GRAD(Rho)y 0.8455151E-15 GRAD(Rho)z 0.2139944E-16 Laplacian 0.7783663E+00 (-1/4)Del**2(Rho)) -0.1945916E+00 Diamond 0.2263065E+01 Metallicity 0.6282724E+01 Ellipticity 0.2881330E-03 Gb(Abramov) 0.3334886E+00 Vb(Abramov) -0.4723856E+00 Hb(Abramov) -0.1388970E+00 Ex_ueg -0.8896656E-01 Ec_ueg -0.1201776E-01 Delta_ex -0.9017560E-01 Delta_ec 0.1791586E-01 Delta_et -0.2457009E+00 Pxc 0.7402923E+01 Qxc -0.5033284E+01 3,-1 102 3 -1 1.603058 4.105167 11.127459 Rho 0.1670102E+00 |GRAD(Rho)| 0.3007922E-13 GRAD(Rho)x -0.6650889E-14 GRAD(Rho)y 0.8733411E-14 GRAD(Rho)z -0.2800451E-13 Laplacian 0.6565323E+00 (-1/4)Del**2(Rho)) -0.1641331E+00 Diamond 0.1529188E+01 Metallicity 0.5316127E+01 Ellipticity 0.3080401E-01 Gb(Abramov) 0.2548474E+00 Vb(Abramov) -0.3455618E+00 Hb(Abramov) -0.9071435E-01 Ex_ueg -0.6792699E-01 Ec_ueg -0.9541160E-02 Delta_ex -0.7253941E-01 Delta_ec 0.1645119E-01 Delta_et -0.2227106E+00 Pxc 0.7119364E+01 Qxc -0.4409372E+01 3,-1 103 3 -1 2.561674 7.243616 7.557976 Rho 0.1403745E+00 |GRAD(Rho)| 0.3933495E-16 GRAD(Rho)x -0.7548758E-17 GRAD(Rho)y 0.3772007E-16 GRAD(Rho)z 0.8212831E-17 Laplacian 0.5647565E+00 (-1/4)Del**2(Rho)) -0.1411891E+00 Diamond 0.1073981E+01 Metallicity 0.4626284E+01 Ellipticity 0.1876149E-01 Gb(Abramov) 0.2029896E+00 Vb(Abramov) -0.2647900E+00 Hb(Abramov) -0.6180044E-01 Ex_ueg -0.5388104E-01 Ec_ueg -0.7830219E-02 Delta_ex -0.5985958E-01 Delta_ec 0.1489793E-01 Delta_et -0.1971232E+00 Pxc 0.6881167E+01 Qxc -0.4017980E+01 3,-1 104 3 +1 4.127720 7.308759 8.806812 Rho 0.2240739E-01 |GRAD(Rho)| 0.2772260E-16 GRAD(Rho)x 0.2169492E-16 GRAD(Rho)y -0.1723190E-16 GRAD(Rho)z -0.9665686E-18 Laplacian 0.7077524E-01 (-1/4)Del**2(Rho)) -0.1769381E-01 Diamond 0.6377602E-02 Metallicity 0.1734006E+01 Ellipticity -0.2881135E+01 Gb(Abramov) 0.1690940E-01 Vb(Abramov) -0.1612499E-01 Hb(Abramov) 0.7844080E-03 Ex_ueg -0.4665592E-02 Ec_ueg -0.9590875E-03 Delta_ex -0.4076303E-02 Delta_ec 0.8454746E-03 Delta_et -0.7372680E-02 Pxc 0.4864615E+01 Qxc -0.4821319E+01 3,+1 105 3 +1 3.948111 7.807971 7.762665 Rho 0.1219641E-01 |GRAD(Rho)| 0.3254441E-16 GRAD(Rho)x -0.2361966E-16 GRAD(Rho)y -0.1408937E-16 GRAD(Rho)z -0.1739943E-16 Laplacian 0.4498002E-01 (-1/4)Del**2(Rho)) -0.1124501E-01 Diamond 0.1152239E-02 Metallicity 0.9900264E+00 Ellipticity -0.1123880E+01 Gb(Abramov) 0.9352146E-02 Vb(Abramov) -0.7459286E-02 Hb(Abramov) 0.1892860E-02 Ex_ueg -0.2073454E-02 Ec_ueg -0.4686435E-03 Delta_ex -0.2025138E-02 Delta_ec 0.2351086E-03 Delta_et -0.2035583E-02 Pxc 0.4424373E+01 Qxc -0.8613629E+01 3,+1 106 3 +3 4.011263 7.634533 7.827317 Rho 0.1212699E-01 |GRAD(Rho)| 0.9214421E-17 GRAD(Rho)x -0.2769558E-17 GRAD(Rho)y -0.4803782E-17 GRAD(Rho)z -0.7359266E-17 Laplacian 0.4235101E-01 (-1/4)Del**2(Rho)) -0.1058775E-01 Diamond 0.7762577E-03 Metallicity 0.1041528E+01 Ellipticity -0.8078666E+00 Gb(Abramov) 0.8896408E-02 Vb(Abramov) -0.7205064E-02 Hb(Abramov) 0.1691344E-02 Ex_ueg -0.2057732E-02 Ec_ueg -0.4654343E-03 Delta_ex -0.1818129E-02 Delta_ec 0.6872523E-04 Delta_et -0.8841956E-03 Pxc 0.4421102E+01 Qxc -0.2645505E+02 3,+3 107 3 -1 4.988932 7.655052 6.638136 Rho 0.1300127E+00 |GRAD(Rho)| 0.4949030E-15 GRAD(Rho)x -0.3815036E-15 GRAD(Rho)y -0.2775287E-15 GRAD(Rho)z -0.1495386E-15 Laplacian 0.5222678E+00 (-1/4)Del**2(Rho)) -0.1305670E+00 Diamond 0.9078266E+00 Metallicity 0.4402468E+01 Ellipticity 0.2210528E-02 Gb(Abramov) 0.1828475E+00 Vb(Abramov) -0.2351279E+00 Hb(Abramov) -0.5228050E-01 Ex_ueg -0.4864439E-01 Ec_ueg -0.7176598E-02 Delta_ex -0.5436655E-01 Delta_ec 0.1407599E-01 Delta_et -0.1840403E+00 Pxc 0.6778197E+01 Qxc -0.3862359E+01 3,-1 108 3 -1 4.188771 5.840536 6.032261 Rho 0.1008293E+00 |GRAD(Rho)| 0.3041827E-12 GRAD(Rho)x 0.1301097E-12 GRAD(Rho)y 0.2748367E-12 GRAD(Rho)z 0.7960681E-14 Laplacian 0.4119582E+00 (-1/4)Del**2(Rho)) -0.1029896E+00 Diamond 0.5245464E+00 Metallicity 0.3653740E+01 Ellipticity 0.3405643E-01 Gb(Abramov) 0.1313759E+00 Vb(Abramov) -0.1597622E+00 Hb(Abramov) -0.2838632E-01 Ex_ueg -0.3466042E-01 Ec_ueg -0.5375313E-02 Delta_ex -0.4034310E-01 Delta_ec 0.1167959E-01 Delta_et -0.1455858E+00 Pxc 0.6448075E+01 Qxc -0.3454154E+01 3,-1 109 3 -1 4.669672 7.128047 5.164491 Rho 0.2069312E+00 |GRAD(Rho)| 0.3348643E-10 GRAD(Rho)x 0.1343683E-11 GRAD(Rho)y 0.9988153E-11 GRAD(Rho)z -0.3193387E-10 Laplacian 0.7769331E+00 (-1/4)Del**2(Rho)) -0.1942333E+00 Diamond 0.2297558E+01 Metallicity 0.6421052E+01 Ellipticity 0.1596453E-02 Gb(Abramov) 0.3373525E+00 Vb(Abramov) -0.4804717E+00 Hb(Abramov) -0.1431192E+00 Ex_ueg -0.9039680E-01 Ec_ueg -0.1218319E-01 Delta_ex -0.9032490E-01 Delta_ec 0.1789232E-01 Delta_et -0.2458379E+00 Pxc 0.7419795E+01 Qxc -0.5048251E+01 3,-1 110 3 -1 5.086394 1.684205 8.920568 Rho 0.3305520E+00 |GRAD(Rho)| 0.2877705E-14 GRAD(Rho)x -0.1273287E-14 GRAD(Rho)y -0.4228363E-15 GRAD(Rho)z -0.2545808E-14 Laplacian -0.1644546E+01 (-1/4)Del**2(Rho)) 0.4111365E+00 Diamond 0.5933916E+01 Metallicity -0.6621659E+01 Ellipticity 0.1607688E-02 Gb(Abramov) 0.1796433E+00 Vb(Abramov) -0.7704232E+00 Hb(Abramov) -0.5907799E+00 Ex_ueg -0.1687996E+00 Ec_ueg -0.2092410E-01 Delta_ex 0.1660107E+00 Delta_ec 0.5712023E-01 Delta_et -0.1375035E+01 Pxc 0.8067234E+01 Qxc 0.2906339E+01 3,-1 111 3 -1 5.299912 7.708210 10.017468 Rho 0.1057943E+00 |GRAD(Rho)| 0.3649323E-13 GRAD(Rho)x -0.2828546E-13 GRAD(Rho)y 0.1562003E-13 GRAD(Rho)z -0.1696181E-13 Laplacian 0.4318029E+00 (-1/4)Del**2(Rho)) -0.1079507E+00 Diamond 0.5842831E+00 Metallicity 0.3776572E+01 Ellipticity 0.2491410E-01 Gb(Abramov) 0.1399144E+00 Vb(Abramov) -0.1718781E+00 Hb(Abramov) -0.3196371E-01 Ex_ueg -0.3695455E-01 Ec_ueg -0.5677365E-02 Delta_ex -0.4278874E-01 Delta_ec 0.1216000E-01 Delta_et -0.1530818E+00 Pxc 0.6509102E+01 Qxc -0.3518811E+01 3,-1 112 3 +1 3.177248 3.496302 11.165628 Rho 0.1581670E-01 |GRAD(Rho)| 0.2861406E-13 GRAD(Rho)x 0.1499600E-15 GRAD(Rho)y -0.1627657E-13 GRAD(Rho)z 0.2353328E-13 Laplacian 0.5028477E-01 (-1/4)Del**2(Rho)) -0.1257119E-01 Diamond 0.2304201E-02 Metallicity 0.1365746E+01 Ellipticity -0.1628898E+01 Gb(Abramov) 0.1124230E-01 Vb(Abramov) -0.9913415E-02 Hb(Abramov) 0.1328889E-02 Ex_ueg -0.2932285E-02 Ec_ueg -0.6385086E-03 Delta_ex -0.2532396E-02 Delta_ec 0.4239358E-03 Delta_et -0.3543019E-02 Pxc 0.4592397E+01 Qxc -0.5973536E+01 3,+1 113 3 -1 2.930648 7.869155 8.877305 Rho 0.1408407E+00 |GRAD(Rho)| 0.1121827E-14 GRAD(Rho)x 0.6694677E-15 GRAD(Rho)y -0.8981260E-15 GRAD(Rho)z 0.6064756E-16 Laplacian 0.5664441E+00 (-1/4)Del**2(Rho)) -0.1416110E+00 Diamond 0.1081576E+01 Metallicity 0.4638061E+01 Ellipticity 0.1874057E-01 Gb(Abramov) 0.2038741E+00 Vb(Abramov) -0.2661372E+00 Hb(Abramov) -0.6226310E-01 Ex_ueg -0.5411978E-01 Ec_ueg -0.7859791E-02 Delta_ex -0.6008770E-01 Delta_ec 0.1493216E-01 Delta_et -0.1976812E+00 Pxc 0.6885651E+01 Qxc -0.4024047E+01 3,-1 114 3 -1 4.540455 2.430333 12.478971 Rho 0.1935242E+00 |GRAD(Rho)| 0.1039949E-13 GRAD(Rho)x 0.2062369E-14 GRAD(Rho)y -0.1018987E-13 GRAD(Rho)z -0.2501873E-15 Laplacian 0.7585611E+00 (-1/4)Del**2(Rho)) -0.1896403E+00 Diamond 0.2066923E+01 Metallicity 0.5881861E+01 Ellipticity 0.1205216E-01 Gb(Abramov) 0.3123331E+00 Vb(Abramov) -0.4350260E+00 Hb(Abramov) -0.1226929E+00 Ex_ueg -0.8267333E-01 Ec_ueg -0.1128583E-01 Delta_ex -0.8667192E-01 Delta_ec 0.1775840E-01 Delta_et -0.2426012E+00 Pxc 0.7325411E+01 Qxc -0.4880614E+01 3,-1 115 3 -1 4.954553 7.086844 8.768341 Rho 0.3624704E-01 |GRAD(Rho)| 0.3724232E-13 GRAD(Rho)x -0.3596547E-13 GRAD(Rho)y 0.9247550E-14 GRAD(Rho)z -0.2820938E-14 Laplacian 0.1448468E+00 (-1/4)Del**2(Rho)) -0.3621170E-01 Diamond 0.4619928E-01 Metallicity 0.1888680E+01 Ellipticity 0.7024391E-02 Gb(Abramov) 0.3553986E-01 Vb(Abramov) -0.3486801E-01 Hb(Abramov) 0.6718458E-03 Ex_ueg -0.8859620E-02 Ec_ueg -0.1670115E-02 Delta_ex -0.1092511E-01 Delta_ec 0.4181551E-02 Delta_et -0.4045407E-01 Pxc 0.5304797E+01 Qxc -0.2612694E+01 3,-1 116 3 -1 2.381345 0.564983 9.143805 Rho 0.2089917E+00 |GRAD(Rho)| 0.1505499E-14 GRAD(Rho)x -0.1459119E-14 GRAD(Rho)y 0.2418855E-15 GRAD(Rho)z -0.2810523E-15 Laplacian 0.7848856E+00 (-1/4)Del**2(Rho)) -0.1962214E+00 Diamond 0.2351672E+01 Metallicity 0.6461823E+01 Ellipticity 0.1490188E-02 Gb(Abramov) 0.3421389E+00 Vb(Abramov) -0.4880565E+00 Hb(Abramov) -0.1459175E+00 Ex_ueg -0.9159892E-01 Ec_ueg -0.1232199E-01 Delta_ex -0.9149977E-01 Delta_ec 0.1805742E-01 Delta_et -0.2483953E+00 Pxc 0.7433774E+01 Qxc -0.5067157E+01 3,-1 117 3 -1 2.819983 1.389921 10.403476 Rho 0.1394548E+00 |GRAD(Rho)| 0.1413576E-13 GRAD(Rho)x 0.9860573E-14 GRAD(Rho)y -0.6893004E-14 GRAD(Rho)z 0.7421283E-14 Laplacian 0.5685220E+00 (-1/4)Del**2(Rho)) -0.1421305E+00 Diamond 0.1072664E+01 Metallicity 0.4545572E+01 Ellipticity 0.2336295E-01 Gb(Abramov) 0.2024311E+00 Vb(Abramov) -0.2627316E+00 Hb(Abramov) -0.6030057E-01 Ex_ueg -0.5341089E-01 Ec_ueg -0.7771927E-02 Delta_ex -0.6016305E-01 Delta_ec 0.1502153E-01 Delta_et -0.1985561E+00 Pxc 0.6872284E+01 Qxc -0.4005122E+01 3,-1 118 3 -1 3.606150 3.324217 11.132591 Rho 0.1723205E-01 |GRAD(Rho)| 0.4082065E-13 GRAD(Rho)x 0.3497966E-13 GRAD(Rho)y -0.9273996E-14 GRAD(Rho)z -0.1888761E-13 Laplacian 0.5987520E-01 (-1/4)Del**2(Rho)) -0.1496880E-01 Diamond 0.5933751E-02 Metallicity 0.1323105E+01 Ellipticity 0.3875852E+00 Gb(Abramov) 0.1328008E-01 Vb(Abramov) -0.1159136E-01 Hb(Abramov) 0.1688717E-02 Ex_ueg -0.3287261E-02 Ec_ueg -0.7061836E-03 Delta_ex -0.3596639E-02 Delta_ec 0.1410155E-02 Delta_et -0.1116172E-01 Pxc 0.4654967E+01 Qxc -0.2550528E+01 3,-1 119 3 -1 5.836779 9.087966 9.359165 Rho 0.2066716E+00 |GRAD(Rho)| 0.9851018E-12 GRAD(Rho)x -0.3805006E-12 GRAD(Rho)y -0.8654244E-12 GRAD(Rho)z -0.2769213E-12 Laplacian 0.7766503E+00 (-1/4)Del**2(Rho)) -0.1941626E+00 Diamond 0.2293169E+01 Metallicity 0.6409965E+01 Ellipticity 0.1755986E-02 Gb(Abramov) 0.3368709E+00 Vb(Abramov) -0.4795793E+00 Hb(Abramov) -0.1427084E+00 Ex_ueg -0.9024562E-01 Ec_ueg -0.1216572E-01 Delta_ex -0.9026235E-01 Delta_ec 0.1789102E-01 Delta_et -0.2457945E+00 Pxc 0.7418024E+01 Qxc -0.5045120E+01 3,-1 120 3 -1 1.253644 3.436306 9.808005 Rho 0.1352566E+00 |GRAD(Rho)| 0.3353447E-15 GRAD(Rho)x 0.2740999E-16 GRAD(Rho)y 0.3317388E-15 GRAD(Rho)z 0.4067113E-16 Laplacian 0.5432311E+00 (-1/4)Del**2(Rho)) -0.1358078E+00 Diamond 0.9910452E+00 Metallicity 0.4520912E+01 Ellipticity 0.1937021E-01 Gb(Abramov) 0.1928677E+00 Vb(Abramov) -0.2499276E+00 Hb(Abramov) -0.5705992E-01 Ex_ueg -0.5127784E-01 Ec_ueg -0.7506514E-02 Delta_ex -0.5709840E-01 Delta_ec 0.1452127E-01 Delta_et -0.1911354E+00 Pxc 0.6831113E+01 Qxc -0.3932051E+01 3,-1 121 3 -1 3.495446 5.806914 10.516379 Rho 0.8983767E-01 |GRAD(Rho)| 0.1810162E-13 GRAD(Rho)x 0.1509400E-13 GRAD(Rho)y -0.8533508E-14 GRAD(Rho)z 0.5197975E-14 Laplacian 0.3579216E+00 (-1/4)Del**2(Rho)) -0.8948039E-01 Diamond 0.3925558E+00 Metallicity 0.3469414E+01 Ellipticity 0.2182977E-01 Gb(Abramov) 0.1113943E+00 Vb(Abramov) -0.1333083E+00 Hb(Abramov) -0.2191395E-01 Ex_ueg -0.2971641E-01 Ec_ueg -0.4713682E-02 Delta_ex -0.3405525E-01 Delta_ec 0.1026607E-01 Delta_et -0.1248061E+00 Pxc 0.6304288E+01 Qxc -0.3317263E+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 56 111 89 108 56 91 107 109 98 59 101 90 80 51 45 74 57 47 83 100 103 52 69 71 118 42 92 114 63 119 115 79 44 41 68 113 64 121 86 84 70 94 110 39 120 102 96 95 117 116 73 85 99 97 55 78 76 1 1 2 2 3 3 3 3 3 4 5 6 8 8 8 8 8 9 9 10 11 11 11 11 12 12 13 14 14 14 14 15 15 15 15 16 18 18 18 19 20 20 21 21 21 22 22 22 22 26 28 28 31 33 33 33 14 18 3 8 5 6 7 10 30 28 28 14 11 12 23 30 31 18 28 15 18 21 22 33 15 21 33 16 17 30 32 19 29 30 32 28 19 30 34 21 22 37 24 25 35 23 25 26 27 33 30 31 37 34 35 36 2.057726 1.921825 2.076921 1.911224 1.986183 1.977880 1.800229 2.020564 2.529205 1.804484 1.990556 1.989756 2.138059 2.089640 1.877700 2.209738 1.948520 1.920243 2.037546 1.947459 2.096226 2.376274 2.526984 2.876971 2.109300 2.203639 1.825586 1.986170 1.800662 2.521749 2.020415 2.115446 1.798155 2.442233 1.946218 1.989525 2.134411 2.248733 1.881533 2.125613 2.017351 0.984859 1.809920 1.961615 1.881324 2.138970 2.000463 1.946101 1.796195 2.003462 2.449979 2.041114 2.118406 2.097970 2.194077 1.815918 2.057931 1.922007 2.077158 1.911401 1.986438 1.978119 1.800232 2.020821 2.529234 1.804486 1.990785 1.989994 2.138186 2.089866 1.877813 2.209834 1.948773 1.920458 2.037752 1.947678 2.096355 2.376382 2.527085 2.879518 2.109438 2.203876 1.825635 1.986418 1.800666 2.521762 2.020670 2.115588 1.798157 2.442248 1.946466 1.989748 2.134656 2.248783 1.881680 2.125788 2.018171 0.984905 1.809925 1.961858 1.881461 2.139312 2.000797 1.946360 1.796203 2.003695 2.449994 2.041301 2.132646 2.098170 2.194457 1.815974 24 23 25 24 25 25 22 24 29 23 23 23 25 25 24 27 25 23 25 23 25 27 29 31 25 25 25 23 26 29 25 25 21 27 25 23 25 27 23 28 24 16 22 24 23 27 24 23 22 24 27 25 27 25 25 23 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 O O Ta O O O O Ta O O O O O Ta Ta O O Ta O O Ta Ta O O O O O Ta O O O O Ta O O O H -1.0318 -1.0291 2.0975 -0.9718 -1.0382 -1.0318 -0.9644 2.3649 -1.0141 -1.0402 -1.1645 -1.1116 -0.9958 2.1030 2.1771 -1.0366 -0.9656 2.3884 -1.1144 -0.8918 2.0958 2.1213 -1.0254 -0.9688 -1.0469 -1.0495 -0.9571 2.1293 -0.9526 -1.2124 -1.0329 -1.0404 1.9792 -1.0345 -1.0271 -0.9951 0.2878 1.9333 1.9335 2.1353 1.9370 1.9287 1.9290 1.9380 2.1060 1.9358 1.9299 1.9238 1.9263 1.9302 2.1311 2.1310 1.9287 1.9379 2.1090 1.9263 1.8703 2.1639 2.1493 1.9348 1.9347 1.9287 1.9260 1.9391 2.1204 1.9376 1.9138 1.9345 1.9300 2.1644 1.9328 1.9308 1.9340 0.5830 5.0716 5.0684 6.1050 5.0099 5.0836 5.0763 5.0010 6.0823 5.0501 5.0837 5.2135 5.1586 5.0427 6.1045 6.0788 5.0819 5.0024 6.0667 5.1605 4.9942 6.0918 6.0952 5.0622 5.0094 5.0913 5.0969 4.9922 6.0942 4.9890 5.2720 5.0709 5.0837 6.1200 5.0733 5.0711 5.0371 0.1292 0.0269 0.0271 2.6284 0.0250 0.0259 0.0265 0.0254 2.4104 0.0282 0.0266 0.0273 0.0267 0.0229 2.6275 2.5792 0.0260 0.0254 2.3997 0.0276 0.0274 2.6147 2.6010 0.0284 0.0247 0.0269 0.0266 0.0258 2.6217 0.0259 0.0266 0.0275 0.0266 2.7045 0.0285 0.0252 0.0240 0.0000 0.0000 0.0000 14.0338 0.0000 0.0000 0.0000 0.0000 14.0365 0.0000 0.0000 0.0000 0.0000 0.0000 14.0339 14.0338 0.0000 0.0000 14.0361 0.0000 0.0000 14.0338 14.0332 0.0000 0.0000 0.0000 0.0000 0.0000 14.0344 0.0000 0.0000 0.0000 0.0000 14.0318 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 O O Ta O O O O Ta O O O O O Ta Ta O O Ta O O Ta Ta O O O O O Ta O O O O Ta O O O H -1.058482 -1.058271 2.300121 -1.071450 -1.080340 -1.071983 -1.061760 2.316772 -1.042352 -1.074724 -1.123176 -1.109541 -1.103253 2.303788 2.282960 -1.078785 -1.063011 2.327796 -1.105265 -0.713151 2.264688 2.322621 -1.043113 -1.082098 -1.079594 -1.076110 -1.046712 2.304127 -1.054435 -1.183432 -1.017304 -1.073142 2.265999 -1.046255 -1.091619 -1.105249 0.025733 -0.914595 -0.919280 1.830204 -1.005050 -0.933191 -0.912627 -0.992364 1.724731 -0.861643 -0.926722 -0.594430 -0.843914 -1.050111 1.831515 1.788193 -0.923218 -0.994796 1.739791 -0.828970 -0.943078 1.769008 1.869092 -0.911601 -1.026088 -0.926000 -0.888196 -0.968001 1.810031 -0.992265 -0.547954 -0.798166 -0.928146 1.841561 -0.885647 -0.948413 -1.041066 0.301405 -0.926753 -0.913268 1.916605 -0.959702 -0.998342 -0.976645 -0.947046 1.806200 -0.907456 -0.978768 -0.702339 -0.959423 -1.057943 1.930543 1.885580 -0.988163 -0.952833 1.805295 -0.946319 -0.935238 1.861011 1.976682 -0.920143 -0.988738 -0.976980 -0.981477 -0.944158 1.904897 -0.950409 -0.662994 -0.925513 -0.966813 1.921628 -0.881423 -0.992626 -1.019270 0.352340 -149.93986848 -187.09573689 -359.58542758 432.19030375 1196.43527427 -865.38663815 -1517.50932450 729.99064374 -1831.45719204 -1926.42591801 -257.3766 297.9543 11.4300 -318.8493 -82.8990 -349.7405 Apr02-2021 21:06:57 Nodes: 1 Procs: 1 Apr02-2021 21:06:57 Nodes: 1 Procs: 1 0 Apr02-2021 21:06:58 Nodes: 1 Procs: 1 Apr02-2021 21:06:58 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Apr02-2021 21:07:00 Nodes: 1 Procs: 1 Apr02-2021 21:07:00 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr02-2021 21:07:01 Nodes: 1 Procs: 28 *** (NO TITLE) *** -8 -12.74302303 -12.79187529 -12.82828522 -12.83553067 -12.84107672 -12.84300394 -12.84471481 -12.84539731 -12.84617502 -12.84700278 -12.84759574 -12.84812103 -12.84858520 -12.85001913 -12.85041030 -12.85101995 -12.85139938 -12.85156120 -12.85176039 -12.85199950 -12.85210324 -12.85214962 -12.85218786 -12.85226203 -12.85235719 -12.85240344 -12.85245019 -12.85250092 -12.85255436 -12.85246086 -12.85268856 -12.85271740 -12.85271287 -12.85270261 -12.85270674 -12.85272739 GEOMETRY CONVERGED