ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 11:49:18 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.55 0.03 1.83 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 Jun19-2024 11:49:18 Nodes: 1 Procs: 1 Jun19-2024 11:49:20 Nodes: 1 Procs: 1 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 11:49:22 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.01 0.04 2.02 1 2 3 1 2 3 1 2 3 4 2.000 0.000 0.000 3.000 0.000 0.000 10.000 0.000 0.000 0.000 -14.453 3.868 46.848 -5.206 2.716 28.135 -40.711 6.242 57.060 417.392 S S S P P P D D D D D S P P S D P S D D 1 1 1 2 2 2 3 3 3 4 10.00 2.00 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -40.7110 -14.4532 -5.2063 2.7160 3.8682 6.2422 28.1350 46.8475 57.0600 417.3918 1 As 0.0000 2.0000 3.0000 10.0000 0.0000 Jun19-2024 11:49:18 Nodes: 1 Procs: 1 Jun19-2024 11:49:20 Nodes: 1 Procs: 1 0 Jun19-2024 11:49:22 Nodes: 1 Procs: 1 Jun19-2024 11:49:24 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 11:49:27 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.82 0.06 3.14 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 407.2740 82466.5951 1 Ta -0.0000 4.0000 6.0000 3.0000 14.0000 Jun19-2024 11:49:18 Nodes: 1 Procs: 1 Jun19-2024 11:49:20 Nodes: 1 Procs: 1 0 Jun19-2024 11:49:22 Nodes: 1 Procs: 1 Jun19-2024 11:49:24 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun19-2024 11:49:27 Nodes: 1 Procs: 1 Jun19-2024 11:49:30 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 11:49:33 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.68 0.04 1.77 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 Jun19-2024 11:49:18 Nodes: 1 Procs: 1 Jun19-2024 11:49:20 Nodes: 1 Procs: 1 0 Jun19-2024 11:49:22 Nodes: 1 Procs: 1 Jun19-2024 11:49:24 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun19-2024 11:49:27 Nodes: 1 Procs: 1 Jun19-2024 11:49:30 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun19-2024 11:49:33 Nodes: 1 Procs: 1 Jun19-2024 11:49:35 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 11:49:37 Hydrogen (TZP) c10-29 c10-29 c10-29 c10-29 c10-29 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.79 0.06 2.45 1 2 3 4 5 6 1 2 3 4 1 2 3 1 2 3 2.000 2.000 0.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 4.000 0.000 0.000 14.000 0.000 0.000 -78.652 -5.688 1.231 15.256 90.545 82874.614 -43.195 -0.500 20.662 126.921 -4.498 4.055 33.318 -33.668 62.370 473.510 S S S S S S P P P P D D D F F F S P F S D P S D S P D F S P F S 1 1 1 2 1 2 3 2 4 3 3 2 5 4 3 6 2.00 6.00 14.00 2.00 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -78.6522 -43.1946 -33.6680 -5.6882 -4.4976 -0.5002 1.2309 4.0549 15.2562 20.6620 33.3183 62.3697 90.5446 126.9207 473.5096 82874.6143 1 W -0.0000 4.0000 6.0000 4.0000 14.0000 Jun19-2024 11:49:18 Nodes: 1 Procs: 1 Jun19-2024 11:49:20 Nodes: 1 Procs: 1 0 Jun19-2024 11:49:22 Nodes: 1 Procs: 1 Jun19-2024 11:49:24 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun19-2024 11:49:27 Nodes: 1 Procs: 1 Jun19-2024 11:49:30 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun19-2024 11:49:33 Nodes: 1 Procs: 1 Jun19-2024 11:49:35 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun19-2024 11:49:37 Nodes: 1 Procs: 1 Jun19-2024 11:49:39 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 11:49:44 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP TZP 2222.5708999999993 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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.W ADF 2019.304 Jun19-2024 11:49:39 1 1 Tungsten TZP 4d t21.O ADF 2019.304 Jun19-2024 11:49:35 1 1 Oxygen TZP 1s t21.Ta ADF 2019.304 Jun19-2024 11:49:30 1 1 Tantalum TZP 4d t21.As ADF 2019.304 Jun19-2024 11:49:24 1 1 Arsenic TZP 3p t21.H ADF 2019.304 Jun19-2024 11:49:20 1 1 Hydrogen TZP 1 1 -12.42878329 0.28309512 0.00100000 F 0.11033921 0.00066667 F 0.28309512 0.11033921 0.17255075 0.01000000 F 0.05338052 0.00666667 F Cartesian 2222.5708999999993 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0.4384378E+01 Qxc -0.1681828E+01 3,+1 46 3 -1 -1.833732 3.232251 1.136056 Rho 0.2007621E+00 |GRAD(Rho)| 0.1106931E-12 GRAD(Rho)x -0.4394326E-14 GRAD(Rho)y -0.1103069E-12 GRAD(Rho)z -0.8126421E-14 Laplacian 0.7466821E+00 (-1/4)Del**2(Rho)) -0.1866705E+00 Diamond 0.2173077E+01 Metallicity 0.6352532E+01 Ellipticity 0.5197892E-01 Gb(Abramov) 0.3220854E+00 Vb(Abramov) -0.4575003E+00 Hb(Abramov) -0.1354149E+00 Ex_ueg -0.8682150E-01 Ec_ueg -0.1176903E-01 Delta_ex -0.8643364E-01 Delta_ec 0.1786917E-01 Delta_et -0.2468213E+00 Pxc 0.7377116E+01 Qxc -0.4837027E+01 3,-1 47 3 -1 -2.972731 0.885553 1.862641 Rho 0.1216423E+00 |GRAD(Rho)| 0.2353376E-12 GRAD(Rho)x 0.1183000E-12 GRAD(Rho)y -0.1163099E-12 GRAD(Rho)z 0.1669159E-12 Laplacian 0.4598535E+00 (-1/4)Del**2(Rho)) -0.1149634E+00 Diamond 0.7365724E+00 Metallicity 0.4475088E+01 Ellipticity 0.1450536E-01 Gb(Abramov) 0.1623875E+00 Vb(Abramov) -0.2098115E+00 Hb(Abramov) -0.4742408E-01 Ex_ueg -0.4451415E-01 Ec_ueg -0.6653781E-02 Delta_ex -0.4709786E-01 Delta_ec 0.1255730E-01 Delta_et -0.1622599E+00 Pxc 0.6690054E+01 Qxc -0.3750638E+01 3,-1 48 3 +1 -2.170604 1.278062 1.187253 Rho 0.3234059E-01 |GRAD(Rho)| 0.9426826E-16 GRAD(Rho)x 0.8905476E-16 GRAD(Rho)y -0.2935213E-16 GRAD(Rho)z -0.9706117E-17 Laplacian 0.1344486E+00 (-1/4)Del**2(Rho)) -0.3361215E-01 Diamond 0.2635527E-01 Metallicity 0.1682559E+01 Ellipticity -0.8720379E+01 Gb(Abramov) 0.3183383E-01 Vb(Abramov) -0.3005552E-01 Hb(Abramov) 0.1778314E-02 Ex_ueg -0.7609960E-02 Ec_ueg -0.1464958E-02 Delta_ex -0.9061050E-02 Delta_ec 0.2458011E-02 Delta_et -0.2307054E-01 Pxc 0.5194662E+01 Qxc -0.3686334E+01 3,+1 49 3 -1 -2.890607 2.177868 0.954128 Rho 0.1684556E+00 |GRAD(Rho)| 0.1807387E-14 GRAD(Rho)x -0.1076965E-14 GRAD(Rho)y -0.1118029E-14 GRAD(Rho)z 0.9256376E-15 Laplacian 0.6505789E+00 (-1/4)Del**2(Rho)) -0.1626447E+00 Diamond 0.1523243E+01 Metallicity 0.5442381E+01 Ellipticity 0.5887796E-01 Gb(Abramov) 0.2559589E+00 Vb(Abramov) -0.3492731E+00 Hb(Abramov) -0.9331418E-01 Ex_ueg -0.6871196E-01 Ec_ueg -0.9635224E-02 Delta_ex -0.7196894E-01 Delta_ec 0.1614671E-01 Delta_et -0.2185001E+00 Pxc 0.7131330E+01 Qxc -0.4457190E+01 3,-1 50 3 -1 -2.996606 3.492718 0.212672 Rho 0.2561915E+00 |GRAD(Rho)| 0.2772467E-13 GRAD(Rho)x 0.1635302E-13 GRAD(Rho)y -0.1958449E-13 GRAD(Rho)z 0.1084823E-13 Laplacian 0.9416654E+00 (-1/4)Del**2(Rho)) -0.2354163E+00 Diamond 0.3571252E+01 Metallicity 0.7562369E+01 Ellipticity 0.5372851E-02 Gb(Abramov) 0.4536618E+00 Vb(Abramov) -0.6719072E+00 Hb(Abramov) -0.2182454E+00 Ex_ueg -0.1201724E+00 Ec_ueg -0.1556556E-01 Delta_ex -0.1155826E+00 Delta_ec 0.2012258E-01 Delta_et -0.2778728E+00 Pxc 0.7720403E+01 Qxc -0.5743925E+01 3,-1 51 3 +1 0.477370 0.550208 1.722703 Rho 0.7226092E-02 |GRAD(Rho)| 0.2806170E-17 GRAD(Rho)x 0.1678334E-17 GRAD(Rho)y 0.1587550E-17 GRAD(Rho)z 0.1592943E-17 Laplacian 0.2829199E-01 (-1/4)Del**2(Rho)) -0.7072999E-02 Diamond 0.5838326E-03 Metallicity 0.6578428E+00 Ellipticity -0.1353866E+01 Gb(Abramov) 0.5490819E-02 Vb(Abramov) -0.3908640E-02 Hb(Abramov) 0.1582179E-02 Ex_ueg -0.1031786E-02 Ec_ueg -0.2439336E-03 Delta_ex -0.1229496E-02 Delta_ec 0.3843415E-03 Delta_et -0.2523064E-02 Pxc 0.4229784E+01 Qxc -0.3198969E+01 3,+1 52 3 -1 -1.658973 1.851555 0.660821 Rho 0.4924452E-01 |GRAD(Rho)| 0.1923902E-12 GRAD(Rho)x 0.5063032E-14 GRAD(Rho)y 0.1120245E-12 GRAD(Rho)z -0.1563294E-12 Laplacian 0.1943050E+00 (-1/4)Del**2(Rho)) -0.4857624E-01 Diamond 0.9370786E-01 Metallicity 0.2346348E+01 Ellipticity 0.3999770E-01 Gb(Abramov) 0.5138028E-01 Vb(Abramov) -0.5418433E-01 Hb(Abramov) -0.2804047E-02 Ex_ueg -0.1333098E-01 Ec_ueg -0.2373156E-02 Delta_ex -0.1581060E-01 Delta_ec 0.5572421E-02 Delta_et -0.5846752E-01 Pxc 0.5617407E+01 Qxc -0.2837294E+01 3,-1 53 3 +1 -1.863566 -0.667416 0.417309 Rho 0.6676750E-02 |GRAD(Rho)| 0.5076961E-13 GRAD(Rho)x 0.4618140E-13 GRAD(Rho)y 0.1078888E-13 GRAD(Rho)z -0.1812267E-13 Laplacian 0.2668675E-01 (-1/4)Del**2(Rho)) -0.6671688E-02 Diamond 0.6924997E-03 Metallicity 0.6113068E+00 Ellipticity -0.1775337E+01 Gb(Abramov) 0.5127533E-02 Vb(Abramov) -0.3583379E-02 Hb(Abramov) 0.1544155E-02 Ex_ueg -0.9285497E-03 Ec_ueg -0.2197688E-03 Delta_ex -0.1262043E-02 Delta_ec 0.5856712E-03 Delta_et -0.3566892E-02 Pxc 0.4225121E+01 Qxc -0.2154867E+01 3,+1 54 3 -1 -1.829761 -0.652699 2.544703 Rho 0.1370547E+00 |GRAD(Rho)| 0.6581237E-15 GRAD(Rho)x 0.5431853E-15 GRAD(Rho)y -0.3697536E-15 GRAD(Rho)z -0.3686287E-16 Laplacian 0.5816546E+00 (-1/4)Del**2(Rho)) -0.1454137E+00 Diamond 0.1068633E+01 Metallicity 0.4316229E+01 Ellipticity 0.3250481E-01 Gb(Abramov) 0.2015489E+00 Vb(Abramov) -0.2576841E+00 Hb(Abramov) -0.5613523E-01 Ex_ueg -0.5218876E-01 Ec_ueg -0.7620051E-02 Delta_ex -0.6122561E-01 Delta_ec 0.1530925E-01 Delta_et -0.2015623E+00 Pxc 0.6848873E+01 Qxc -0.3999255E+01 3,-1 55 3 +1 -0.580298 -0.587000 1.494580 Rho 0.1101215E-01 |GRAD(Rho)| 0.7260919E-16 GRAD(Rho)x 0.3405761E-16 GRAD(Rho)y 0.4723433E-16 GRAD(Rho)z -0.4337155E-16 Laplacian 0.4324328E-01 (-1/4)Del**2(Rho)) -0.1081082E-01 Diamond 0.1578721E-02 Metallicity 0.8685902E+00 Ellipticity -0.1507262E+01 Gb(Abramov) 0.8772242E-02 Vb(Abramov) -0.6733664E-02 Hb(Abramov) 0.2038578E-02 Ex_ueg -0.1809456E-02 Ec_ueg -0.4141608E-03 Delta_ex -0.2090580E-02 Delta_ec 0.5835212E-03 Delta_et -0.4266275E-02 Pxc 0.4368971E+01 Qxc -0.3582697E+01 3,+1 56 3 -1 -1.753371 0.490999 1.617546 Rho 0.6085761E-01 |GRAD(Rho)| 0.1121250E-15 GRAD(Rho)x 0.6181138E-16 GRAD(Rho)y 0.4332108E-16 GRAD(Rho)z -0.8291351E-16 Laplacian 0.2357436E+00 (-1/4)Del**2(Rho)) -0.5893589E-01 Diamond 0.1532874E+00 Metallicity 0.2752315E+01 Ellipticity 0.2463530E-01 Gb(Abramov) 0.6632561E-01 Vb(Abramov) -0.7371534E-01 Hb(Abramov) -0.7389725E-02 Ex_ueg -0.1767956E-01 Ec_ueg -0.3023292E-02 Delta_ex -0.2030276E-01 Delta_ec 0.6846975E-02 Delta_et -0.7585914E-01 Pxc 0.5847787E+01 Qxc -0.2965216E+01 3,-1 57 3 -1 -1.983758 0.773418 2.894275 Rho 0.1205282E+00 |GRAD(Rho)| 0.3575527E-15 GRAD(Rho)x -0.1985445E-17 GRAD(Rho)y -0.3506310E-15 GRAD(Rho)z -0.6998525E-16 Laplacian 0.4844005E+00 (-1/4)Del**2(Rho)) -0.1211001E+00 Diamond 0.7599302E+00 Metallicity 0.4183660E+01 Ellipticity 0.3046903E-01 Gb(Abramov) 0.1651737E+00 Vb(Abramov) -0.2092473E+00 Hb(Abramov) -0.4407358E-01 Ex_ueg -0.4397137E-01 Ec_ueg -0.6584552E-02 Delta_ex -0.4940465E-01 Delta_ec 0.1307909E-01 Delta_et -0.1684405E+00 Pxc 0.6677959E+01 Qxc -0.3777376E+01 3,-1 58 3 -1 -2.070831 -1.044292 0.090290 Rho 0.7444580E-02 |GRAD(Rho)| 0.2375804E-16 GRAD(Rho)x -0.1720379E-16 GRAD(Rho)y 0.1423627E-16 GRAD(Rho)z -0.8111894E-17 Laplacian 0.2967931E-01 (-1/4)Del**2(Rho)) -0.7419828E-02 Diamond 0.1551689E-02 Metallicity 0.6590115E+00 Ellipticity 0.4116943E+00 Gb(Abramov) 0.5761511E-02 Vb(Abramov) -0.4103193E-02 Hb(Abramov) 0.1658317E-02 Ex_ueg -0.1073590E-02 Ec_ueg -0.2535838E-03 Delta_ex -0.1798596E-02 Delta_ec 0.1294344E-02 Delta_et -0.7782167E-02 Pxc 0.4233671E+01 Qxc -0.1389581E+01 3,-1 59 3 -1 -1.791524 2.801493 -0.412174 Rho 0.1562497E+00 |GRAD(Rho)| 0.1703288E-15 GRAD(Rho)x -0.1092063E-15 GRAD(Rho)y 0.9124747E-16 GRAD(Rho)z 0.9359375E-16 Laplacian 0.6712710E+00 (-1/4)Del**2(Rho)) -0.1678177E+00 Diamond 0.1417981E+01 Metallicity 0.4653155E+01 Ellipticity 0.2636534E-01 Gb(Abramov) 0.2420255E+00 Vb(Abramov) -0.3162332E+00 Hb(Abramov) -0.7420774E-01 Ex_ueg -0.6215520E-01 Ec_ueg -0.8844781E-02 Delta_ex -0.7271616E-01 Delta_ec 0.1667853E-01 Delta_et -0.2228151E+00 Pxc 0.7027331E+01 Qxc -0.4359866E+01 3,-1 60 3 +1 -1.014488 2.191908 1.513405 Rho 0.2160710E-01 |GRAD(Rho)| 0.2095357E-14 GRAD(Rho)x -0.8084515E-15 GRAD(Rho)y 0.1808832E-14 GRAD(Rho)z 0.6819475E-15 Laplacian 0.7361285E-01 (-1/4)Del**2(Rho)) -0.1840321E-01 Diamond 0.6007548E-02 Metallicity 0.1569111E+01 Ellipticity -0.2051936E+01 Gb(Abramov) 0.1708159E-01 Vb(Abramov) -0.1575996E-01 Hb(Abramov) 0.1321624E-02 Ex_ueg -0.4444747E-02 Ec_ueg -0.9194528E-03 Delta_ex -0.4157565E-02 Delta_ec 0.8087590E-03 Delta_et -0.7030222E-02 Pxc 0.4834122E+01 Qxc -0.5140672E+01 3,+1 61 3 +3 0.004062 2.412784 0.037089 Rho 0.4263450E-02 |GRAD(Rho)| 0.4203589E-13 GRAD(Rho)x 0.4018806E-13 GRAD(Rho)y -0.8500105E-14 GRAD(Rho)z -0.8926618E-14 Laplacian 0.1744353E-01 (-1/4)Del**2(Rho)) -0.4360882E-02 Diamond 0.1646528E-03 Metallicity 0.4428406E+00 Ellipticity -0.3655938E+00 Gb(Abramov) 0.3229118E-02 Vb(Abramov) -0.2097353E-02 Hb(Abramov) 0.1131765E-02 Ex_ueg -0.5105833E-03 Ec_ueg -0.1153551E-03 Delta_ex -0.6533096E-03 Delta_ec 0.2135878E-03 Delta_et -0.1243353E-02 Pxc 0.4426189E+01 Qxc -0.3058741E+01 3,+3 62 3 +3 1.072238 1.109192 1.100048 Rho 0.4078424E-02 |GRAD(Rho)| 0.1855854E-16 GRAD(Rho)x -0.9450803E-17 GRAD(Rho)y -0.9504067E-17 GRAD(Rho)z 0.1283645E-16 Laplacian 0.1599598E-01 (-1/4)Del**2(Rho)) -0.3998994E-02 Diamond 0.9176293E-04 Metallicity 0.4484937E+00 Ellipticity -0.1291714E+00 Gb(Abramov) 0.2964917E-02 Vb(Abramov) -0.1930839E-02 Hb(Abramov) 0.1034077E-02 Ex_ueg -0.4812546E-03 Ec_ueg -0.1074718E-03 Delta_ex -0.5312524E-03 Delta_ec 0.8615339E-04 Delta_et -0.6118180E-03 Pxc 0.4477962E+01 Qxc -0.6166355E+01 3,+3 63 3 +1 -0.640220 0.371581 -1.798631 Rho 0.6967931E-02 |GRAD(Rho)| 0.1983690E-14 GRAD(Rho)x 0.1259261E-14 GRAD(Rho)y 0.1522460E-14 GRAD(Rho)z 0.1772118E-15 Laplacian 0.2739139E-01 (-1/4)Del**2(Rho)) -0.6847848E-02 Diamond 0.7691389E-03 Metallicity 0.6394974E+00 Ellipticity -0.1929492E+01 Gb(Abramov) 0.5295096E-02 Vb(Abramov) -0.3742343E-02 Hb(Abramov) 0.1552753E-02 Ex_ueg -0.9829321E-03 Ec_ueg -0.2325597E-03 Delta_ex -0.1317475E-02 Delta_ec 0.6183194E-03 Delta_et -0.3802294E-02 Pxc 0.4226579E+01 Qxc -0.2130736E+01 3,+1 64 3 -1 -0.974972 0.013287 -2.011273 Rho 0.7674579E-02 |GRAD(Rho)| 0.2979756E-17 GRAD(Rho)x 0.6360815E-18 GRAD(Rho)y -0.2891842E-17 GRAD(Rho)z 0.3340552E-18 Laplacian 0.3020378E-01 (-1/4)Del**2(Rho)) -0.7550945E-02 Diamond 0.1598634E-02 Metallicity 0.6812547E+00 Ellipticity 0.5270321E+00 Gb(Abramov) 0.5891316E-02 Vb(Abramov) -0.4231687E-02 Hb(Abramov) 0.1659629E-02 Ex_ueg -0.1118041E-02 Ec_ueg -0.2637664E-03 Delta_ex -0.1816198E-02 Delta_ec 0.1273746E-02 Delta_et -0.7742003E-02 Pxc 0.4238755E+01 Qxc -0.1425871E+01 3,-1 65 3 +1 0.460835 1.723669 0.543453 Rho 0.7113371E-02 |GRAD(Rho)| 0.4075690E-14 GRAD(Rho)x 0.1723624E-14 GRAD(Rho)y -0.1364660E-14 GRAD(Rho)z -0.3431920E-14 Laplacian 0.2782477E-01 (-1/4)Del**2(Rho)) -0.6956192E-02 Diamond 0.5608180E-03 Metallicity 0.6515895E+00 Ellipticity -0.1346975E+01 Gb(Abramov) 0.5392891E-02 Vb(Abramov) -0.3829591E-02 Hb(Abramov) 0.1563300E-02 Ex_ueg -0.1010382E-02 Ec_ueg -0.2389636E-03 Delta_ex -0.1203729E-02 Delta_ec 0.3767243E-03 Delta_et -0.2464179E-02 Pxc 0.4228185E+01 Qxc -0.3195251E+01 3,+1 66 3 +1 1.787745 1.815931 1.805311 Rho 0.1207891E-01 |GRAD(Rho)| 0.2542456E-13 GRAD(Rho)x 0.7448089E-14 GRAD(Rho)y 0.1124296E-13 GRAD(Rho)z -0.2155296E-13 Laplacian 0.6041734E-01 (-1/4)Del**2(Rho)) -0.1510433E-01 Diamond 0.2454767E-02 Metallicity 0.7252664E+00 Ellipticity -0.1262062E+01 Gb(Abramov) 0.1189533E-01 Vb(Abramov) -0.8686334E-02 Hb(Abramov) 0.3209001E-02 Ex_ueg -0.2046862E-02 Ec_ueg -0.4632128E-03 Delta_ex -0.2978349E-02 Delta_ec 0.7903415E-03 Delta_et -0.5931058E-02 Pxc 0.4418837E+01 Qxc -0.3768433E+01 3,+1 67 3 +1 -0.037113 0.038625 2.746669 Rho 0.4232852E-02 |GRAD(Rho)| 0.2703620E-15 GRAD(Rho)x -0.5112128E-17 GRAD(Rho)y 0.2702888E-15 GRAD(Rho)z 0.3662975E-17 Laplacian 0.1723517E-01 (-1/4)Del**2(Rho)) -0.4308794E-02 Diamond 0.2753125E-03 Metallicity 0.4428458E+00 Ellipticity -0.1591998E+01 Gb(Abramov) 0.3190551E-02 Vb(Abramov) -0.2072308E-02 Hb(Abramov) 0.1118243E-02 Ex_ueg -0.5057033E-03 Ec_ueg -0.1140501E-03 Delta_ex -0.7767963E-03 Delta_ec 0.4474534E-03 Delta_et -0.2350380E-02 Pxc 0.4434044E+01 Qxc -0.1736038E+01 3,+1 68 3 +1 -0.572693 1.553179 -0.533617 Rho 0.1004149E-01 |GRAD(Rho)| 0.1769059E-16 GRAD(Rho)x 0.1671701E-16 GRAD(Rho)y -0.5750493E-17 GRAD(Rho)z -0.6558765E-18 Laplacian 0.4125816E-01 (-1/4)Del**2(Rho)) -0.1031454E-01 Diamond 0.1283024E-02 Metallicity 0.7806083E+00 Ellipticity -0.1382795E+01 Gb(Abramov) 0.8218297E-02 Vb(Abramov) -0.6122053E-02 Hb(Abramov) 0.2096244E-02 Ex_ueg -0.1599984E-02 Ec_ueg -0.3699292E-03 Delta_ex -0.1931074E-02 Delta_ec 0.5275341E-03 Delta_et -0.3792262E-02 Pxc 0.4325109E+01 Qxc -0.3660568E+01 3,+1 69 3 -1 0.148784 -2.338476 -1.044620 Rho 0.6656042E-02 |GRAD(Rho)| 0.1297233E-12 GRAD(Rho)x 0.1164445E-12 GRAD(Rho)y -0.4578797E-13 GRAD(Rho)z 0.3423843E-13 Laplacian 0.2644678E-01 (-1/4)Del**2(Rho)) -0.6611694E-02 Diamond 0.1227792E-02 Metallicity 0.6136685E+00 Ellipticity 0.3093218E+00 Gb(Abramov) 0.5084028E-02 Vb(Abramov) -0.3556361E-02 Hb(Abramov) 0.1527667E-02 Ex_ueg -0.9247119E-03 Ec_ueg -0.2188607E-03 Delta_ex -0.1595019E-02 Delta_ec 0.1196719E-02 Delta_et -0.6939589E-02 Pxc 0.4225117E+01 Qxc -0.1332827E+01 3,-1 70 3 +3 -0.018707 0.058624 2.467818 Rho 0.4171687E-02 |GRAD(Rho)| 0.5322729E-17 GRAD(Rho)x 0.4897622E-18 GRAD(Rho)y 0.4772480E-17 GRAD(Rho)z 0.2305430E-17 Laplacian 0.1704919E-01 (-1/4)Del**2(Rho)) -0.4262297E-02 Diamond 0.1746890E-03 Metallicity 0.4369472E+00 Ellipticity -0.4814017E+00 Gb(Abramov) 0.3151931E-02 Vb(Abramov) -0.2041565E-02 Hb(Abramov) 0.1110366E-02 Ex_ueg -0.4959836E-03 Ec_ueg -0.1114431E-03 Delta_ex -0.6569668E-03 Delta_ec 0.2476484E-03 Delta_et -0.1392408E-02 Pxc 0.4450554E+01 Qxc -0.2652820E+01 3,+3 71 3 -1 -0.538342 0.377819 0.399144 Rho 0.1599476E+00 |GRAD(Rho)| 0.1805953E-11 GRAD(Rho)x 0.9500074E-12 GRAD(Rho)y -0.1127610E-11 GRAD(Rho)z -0.1042808E-11 Laplacian 0.3945685E+00 (-1/4)Del**2(Rho)) -0.9864212E-01 Diamond 0.8801768E+00 Metallicity 0.8231018E+01 Ellipticity 0.8343978E-02 Gb(Abramov) 0.2010823E+00 Vb(Abramov) -0.3035224E+00 Hb(Abramov) -0.1024401E+00 Ex_ueg -0.6412420E-01 Ec_ueg -0.9083313E-02 Delta_ex -0.4320064E-01 Delta_ec 0.1012024E-01 Delta_et -0.1365607E+00 Pxc 0.7059560E+01 Qxc -0.4268739E+01 3,-1 72 3 +1 -0.959454 1.390616 2.134036 Rho 0.2818409E-01 |GRAD(Rho)| 0.2251869E-14 GRAD(Rho)x -0.4106016E-15 GRAD(Rho)y 0.2161247E-14 GRAD(Rho)z -0.4809734E-15 Laplacian 0.1056683E+00 (-1/4)Del**2(Rho)) -0.2641707E-01 Diamond 0.1443221E-01 Metallicity 0.1702192E+01 Ellipticity -0.2959979E+01 Gb(Abramov) 0.2510587E-01 Vb(Abramov) -0.2379466E-01 Hb(Abramov) 0.1311204E-02 Ex_ueg -0.6334665E-02 Ec_ueg -0.1250326E-02 Delta_ex -0.6613661E-02 Delta_ec 0.1484222E-02 Delta_et -0.1353110E-01 Pxc 0.5066409E+01 Qxc -0.4455978E+01 3,+1 73 3 +1 1.716116 0.563723 0.514012 Rho 0.7220740E-02 |GRAD(Rho)| 0.4022648E-15 GRAD(Rho)x -0.2720638E-15 GRAD(Rho)y -0.2274510E-15 GRAD(Rho)z -0.1899060E-15 Laplacian 0.2857656E-01 (-1/4)Del**2(Rho)) -0.7144140E-02 Diamond 0.5900833E-03 Metallicity 0.6504881E+00 Ellipticity -0.1344608E+01 Gb(Abramov) 0.5537290E-02 Vb(Abramov) -0.3930440E-02 Hb(Abramov) 0.1606850E-02 Ex_ueg -0.1030767E-02 Ec_ueg -0.2436975E-03 Delta_ex -0.1242185E-02 Delta_ec 0.3891948E-03 Delta_et -0.2553566E-02 Pxc 0.4229701E+01 Qxc -0.3191680E+01 3,+1 74 3 -1 -0.593385 1.653509 -2.875702 Rho 0.1613714E+00 |GRAD(Rho)| 0.4347020E-15 GRAD(Rho)x -0.5545694E-16 GRAD(Rho)y -0.4259288E-15 GRAD(Rho)z -0.6689527E-16 Laplacian 0.6355379E+00 (-1/4)Del**2(Rho)) -0.1588845E+00 Diamond 0.1436593E+01 Metallicity 0.5186200E+01 Ellipticity 0.1274652E+00 Gb(Abramov) 0.2432574E+00 Vb(Abramov) -0.3276303E+00 Hb(Abramov) -0.8437294E-01 Ex_ueg -0.6488641E-01 Ec_ueg -0.9175375E-02 Delta_ex -0.6976979E-01 Delta_ec 0.1632452E-01 Delta_et -0.2206912E+00 Pxc 0.7071799E+01 Qxc -0.4273926E+01 3,-1 75 3 -1 -0.517522 1.650744 1.832245 Rho 0.3366867E-01 |GRAD(Rho)| 0.1896395E-16 GRAD(Rho)x 0.3515187E-17 GRAD(Rho)y 0.5470880E-17 GRAD(Rho)z 0.1781416E-16 Laplacian 0.1218730E+00 (-1/4)Del**2(Rho)) -0.3046824E-01 Diamond 0.3336499E-01 Metallicity 0.1984947E+01 Ellipticity 0.1489771E+00 Gb(Abramov) 0.3039181E-01 Vb(Abramov) -0.3031537E-01 Hb(Abramov) 0.7643773E-04 Ex_ueg -0.8029460E-02 Ec_ueg -0.1534348E-02 Delta_ex -0.8895322E-02 Delta_ec 0.3285948E-02 Delta_et -0.3115584E-01 Pxc 0.5233142E+01 Qxc -0.2707079E+01 3,-1 76 3 -1 -0.801434 1.870492 3.090046 Rho 0.1641374E+00 |GRAD(Rho)| 0.2073950E-12 GRAD(Rho)x 0.1597449E-12 GRAD(Rho)y 0.1319398E-12 GRAD(Rho)z -0.9280852E-14 Laplacian 0.6339067E+00 (-1/4)Del**2(Rho)) -0.1584767E+00 Diamond 0.1440582E+01 Metallicity 0.5348934E+01 Ellipticity 0.3584879E-01 Gb(Abramov) 0.2469313E+00 Vb(Abramov) -0.3353860E+00 Hb(Abramov) -0.8845466E-01 Ex_ueg -0.6637358E-01 Ec_ueg -0.9354572E-02 Delta_ex -0.6969021E-01 Delta_ec 0.1586836E-01 Delta_et -0.2141309E+00 Pxc 0.7095309E+01 Qxc -0.4391772E+01 3,-1 77 3 -1 -0.675745 2.584762 -1.792448 Rho 0.1302755E+00 |GRAD(Rho)| 0.2259045E-15 GRAD(Rho)x -0.6937539E-16 GRAD(Rho)y -0.1604551E-15 GRAD(Rho)z -0.1430876E-15 Laplacian 0.5483786E+00 (-1/4)Del**2(Rho)) -0.1370947E+00 Diamond 0.9517092E+00 Metallicity 0.4206984E+01 Ellipticity 0.3719866E-01 Gb(Abramov) 0.1875223E+00 Vb(Abramov) -0.2379499E+00 Hb(Abramov) -0.5042761E-01 Ex_ueg -0.4877556E-01 Ec_ueg -0.7193091E-02 Delta_ex -0.5706633E-01 Delta_ec 0.1469068E-01 Delta_et -0.1919927E+00 Pxc 0.6780890E+01 Qxc -0.3884526E+01 3,-1 78 3 -1 -0.446673 -1.765389 2.772445 Rho 0.1496908E+00 |GRAD(Rho)| 0.3509349E-15 GRAD(Rho)x 0.6174531E-16 GRAD(Rho)y -0.3427705E-15 GRAD(Rho)z 0.4302589E-16 Laplacian 0.6421024E+00 (-1/4)Del**2(Rho)) -0.1605256E+00 Diamond 0.1294426E+01 Metallicity 0.4528981E+01 Ellipticity 0.1747586E-01 Gb(Abramov) 0.2281866E+00 Vb(Abramov) -0.2958477E+00 Hb(Abramov) -0.6766104E-01 Ex_ueg -0.5870094E-01 Ec_ueg -0.8423721E-02 Delta_ex -0.6888509E-01 Delta_ec 0.1623625E-01 Delta_et -0.2159279E+00 Pxc 0.6968528E+01 Qxc -0.4242673E+01 3,-1 79 3 -1 -0.131874 3.039167 -3.175096 Rho 0.2608465E+00 |GRAD(Rho)| 0.7759161E-15 GRAD(Rho)x 0.1122962E-15 GRAD(Rho)y -0.7501595E-15 GRAD(Rho)z 0.1633893E-15 Laplacian 0.9791875E+00 (-1/4)Del**2(Rho)) -0.2447969E+00 Diamond 0.3801073E+01 Metallicity 0.7494148E+01 Ellipticity 0.1676439E-02 Gb(Abramov) 0.4689553E+00 Vb(Abramov) -0.6931136E+00 Hb(Abramov) -0.2241584E+00 Ex_ueg -0.1230925E+00 Ec_ueg -0.1589206E-01 Delta_ex -0.1207897E+00 Delta_ec 0.2085969E-01 Delta_et -0.2883424E+00 Pxc 0.7745535E+01 Qxc -0.5790581E+01 3,-1 80 3 -1 -0.736431 3.004985 2.223542 Rho 0.9687758E-01 |GRAD(Rho)| 0.2131045E-14 GRAD(Rho)x 0.1161089E-14 GRAD(Rho)y -0.2644945E-15 GRAD(Rho)z 0.1767277E-14 Laplacian 0.3913289E+00 (-1/4)Del**2(Rho)) -0.9783223E-01 Diamond 0.4699610E+00 Metallicity 0.3598405E+01 Ellipticity 0.2344266E-01 Gb(Abramov) 0.1238948E+00 Vb(Abramov) -0.1499574E+00 Hb(Abramov) -0.2606259E-01 Ex_ueg -0.3286115E-01 Ec_ueg -0.5136298E-02 Delta_ex -0.3788338E-01 Delta_ec 0.1103732E-01 Delta_et -0.1362934E+00 Pxc 0.6397828E+01 Qxc -0.3432297E+01 3,-1 81 3 -1 1.703134 2.910390 0.688481 Rho 0.1683623E+00 |GRAD(Rho)| 0.3675039E-15 GRAD(Rho)x -0.3062871E-16 GRAD(Rho)y -0.1499587E-16 GRAD(Rho)z -0.3659182E-15 Laplacian 0.7120384E+00 (-1/4)Del**2(Rho)) -0.1780096E+00 Diamond 0.1655898E+01 Metallicity 0.4968032E+01 Ellipticity 0.2219922E-01 Gb(Abramov) 0.2660660E+00 Vb(Abramov) -0.3541223E+00 Hb(Abramov) -0.8805637E-01 Ex_ueg -0.6866121E-01 Ec_ueg -0.9629147E-02 Delta_ex -0.7867034E-01 Delta_ec 0.1752005E-01 Delta_et -0.2366513E+00 Pxc 0.7130560E+01 Qxc -0.4490303E+01 3,-1 82 3 -1 0.170037 -2.932739 3.533241 Rho 0.2542364E+00 |GRAD(Rho)| 0.1079417E-11 GRAD(Rho)x 0.2733431E-12 GRAD(Rho)y 0.7001322E-12 GRAD(Rho)z -0.7747510E-12 Laplacian 0.9369555E+00 (-1/4)Del**2(Rho)) -0.2342389E+00 Diamond 0.3517054E+01 Metallicity 0.7503961E+01 Ellipticity 0.5954681E-02 Gb(Abramov) 0.4491125E+00 Vb(Abramov) -0.6639861E+00 Hb(Abramov) -0.2148736E+00 Ex_ueg -0.1189512E+00 Ec_ueg -0.1542878E-01 Delta_ex -0.1147543E+00 Delta_ec 0.2003666E-01 Delta_et -0.2765077E+00 Pxc 0.7709693E+01 Qxc -0.5727217E+01 3,-1 83 3 -1 0.684948 -1.596025 1.897238 Rho 0.4827351E-01 |GRAD(Rho)| 0.3331841E-14 GRAD(Rho)x -0.2655174E-14 GRAD(Rho)y 0.2012441E-14 GRAD(Rho)z 0.3599297E-16 Laplacian 0.1892071E+00 (-1/4)Del**2(Rho)) -0.4730176E-01 Diamond 0.8840038E-01 Metallicity 0.2330901E+01 Ellipticity 0.4882758E-01 Gb(Abramov) 0.4991047E-01 Vb(Abramov) -0.5251917E-01 Hb(Abramov) -0.2608704E-02 Ex_ueg -0.1298166E-01 Ec_ueg -0.2319664E-02 Delta_ex -0.1529979E-01 Delta_ec 0.5393973E-02 Delta_et -0.5629494E-01 Pxc 0.5596352E+01 Qxc -0.2836461E+01 3,-1 84 3 -1 0.576425 2.752781 1.985005 Rho 0.1259724E+00 |GRAD(Rho)| 0.1952380E-15 GRAD(Rho)x -0.1020031E-15 GRAD(Rho)y 0.1299010E-15 GRAD(Rho)z 0.1041105E-15 Laplacian 0.5259063E+00 (-1/4)Del**2(Rho)) -0.1314766E+00 Diamond 0.8760366E+00 Metallicity 0.4147920E+01 Ellipticity 0.3340255E-01 Gb(Abramov) 0.1785434E+00 Vb(Abramov) -0.2256103E+00 Hb(Abramov) -0.4706687E-01 Ex_ueg -0.4663932E-01 Ec_ueg -0.6923646E-02 Delta_ex -0.5428211E-01 Delta_ec 0.1418801E-01 Delta_et -0.1843539E+00 Pxc 0.6736237E+01 Qxc -0.3825914E+01 3,-1 85 3 -1 0.149790 3.015392 3.477506 Rho 0.2582266E+00 |GRAD(Rho)| 0.1974082E-15 GRAD(Rho)x -0.1067939E-16 GRAD(Rho)y 0.1925543E-15 GRAD(Rho)z 0.4217546E-16 Laplacian 0.9186904E+00 (-1/4)Del**2(Rho)) -0.2296726E+00 Diamond 0.3546149E+01 Metallicity 0.7854389E+01 Ellipticity 0.3396623E-02 Gb(Abramov) 0.4537714E+00 Vb(Abramov) -0.6778702E+00 Hb(Abramov) -0.2240988E+00 Ex_ueg -0.1214469E+00 Ec_ueg -0.1570816E-01 Delta_ex -0.1131366E+00 Delta_ec 0.1983075E-01 Delta_et -0.2750730E+00 Pxc 0.7731453E+01 Qxc -0.5705110E+01 3,-1 86 3 +1 0.567863 -2.043999 -0.676557 Rho 0.5708928E-02 |GRAD(Rho)| 0.4065782E-14 GRAD(Rho)x 0.1590141E-14 GRAD(Rho)y -0.3618747E-14 GRAD(Rho)z -0.9522144E-15 Laplacian 0.2025853E-01 (-1/4)Del**2(Rho)) -0.5064633E-02 Diamond 0.3754974E-03 Metallicity 0.6202919E+00 Ellipticity -0.1634749E+01 Gb(Abramov) 0.3900014E-02 Vb(Abramov) -0.2735395E-02 Hb(Abramov) 0.1164619E-02 Ex_ueg -0.7535716E-03 Ec_ueg -0.1775473E-03 Delta_ex -0.8864170E-03 Delta_ec 0.3751476E-03 Delta_et -0.2224459E-02 Pxc 0.4244343E+01 Qxc -0.2362849E+01 3,+1 87 3 -1 0.748189 2.895927 -1.967491 Rho 0.1239804E+00 |GRAD(Rho)| 0.1225016E-14 GRAD(Rho)x -0.9153783E-15 GRAD(Rho)y -0.4511569E-15 GRAD(Rho)z -0.6776467E-15 Laplacian 0.4949752E+00 (-1/4)Del**2(Rho)) -0.1237438E+00 Diamond 0.8041692E+00 Metallicity 0.4291589E+01 Ellipticity 0.3076748E-01 Gb(Abramov) 0.1710054E+00 Vb(Abramov) -0.2182671E+00 Hb(Abramov) -0.4726165E-01 Ex_ueg -0.4565858E-01 Ec_ueg -0.6799338E-02 Delta_ex -0.5083513E-01 Delta_ec 0.1329579E-01 Delta_et -0.1721046E+00 Pxc 0.6715151E+01 Qxc -0.3823399E+01 3,-1 88 3 -1 0.398748 0.391426 -0.504278 Rho 0.1625796E+00 |GRAD(Rho)| 0.2593397E-15 GRAD(Rho)x 0.2411266E-15 GRAD(Rho)y 0.3469447E-17 GRAD(Rho)z -0.9540979E-16 Laplacian 0.4047786E+00 (-1/4)Del**2(Rho)) -0.1011946E+00 Diamond 0.9238995E+00 Metallicity 0.8244654E+01 Ellipticity 0.2969443E-02 Gb(Abramov) 0.2065156E+00 Vb(Abramov) -0.3118365E+00 Hb(Abramov) -0.1053209E+00 Ex_ueg -0.6553498E-01 Ec_ueg -0.9253594E-02 Delta_ex -0.4452493E-01 Delta_ec 0.1038881E-01 Delta_et -0.1406140E+00 Pxc 0.7082111E+01 Qxc -0.4285856E+01 3,-1 89 3 -1 0.468752 1.640673 -1.707111 Rho 0.5977647E-01 |GRAD(Rho)| 0.1698919E-15 GRAD(Rho)x 0.1065695E-15 GRAD(Rho)y -0.8517001E-16 GRAD(Rho)z 0.1012535E-15 Laplacian 0.2323176E+00 (-1/4)Del**2(Rho)) -0.5807940E-01 Diamond 0.1472793E+00 Metallicity 0.2710700E+01 Ellipticity 0.2689373E-01 Gb(Abramov) 0.6495890E-01 Vb(Abramov) -0.7183841E-01 Hb(Abramov) -0.6879507E-02 Ex_ueg -0.1726204E-01 Ec_ueg -0.2962009E-02 Delta_ex -0.1991113E-01 Delta_ec 0.6739789E-02 Delta_et -0.7433268E-01 Pxc 0.5827814E+01 Qxc -0.2954266E+01 3,-1 90 3 -1 2.472080 -1.874715 -0.750451 Rho 0.1026715E+00 |GRAD(Rho)| 0.9139404E-16 GRAD(Rho)x -0.2187886E-16 GRAD(Rho)y -0.7856400E-16 GRAD(Rho)z -0.4125389E-16 Laplacian 0.4538795E+00 (-1/4)Del**2(Rho)) -0.1134699E+00 Diamond 0.6127458E+00 Metallicity 0.3417874E+01 Ellipticity 0.5420259E-01 Gb(Abramov) 0.1402842E+00 Vb(Abramov) -0.1670986E+00 Hb(Abramov) -0.2681434E-01 Ex_ueg -0.3550737E-01 Ec_ueg -0.5487167E-02 Delta_ex -0.4500016E-01 Delta_ec 0.1346745E-01 Delta_et -0.1692944E+00 Pxc 0.6470984E+01 Qxc -0.3341402E+01 3,-1 91 3 +1 1.439214 -0.637356 -0.607933 Rho 0.1089203E-01 |GRAD(Rho)| 0.7729679E-17 GRAD(Rho)x 0.2926658E-17 GRAD(Rho)y -0.6363467E-17 GRAD(Rho)z -0.3269388E-17 Laplacian 0.4125008E-01 (-1/4)Del**2(Rho)) -0.1031252E-01 Diamond 0.1522783E-02 Metallicity 0.8940658E+00 Ellipticity -0.1591455E+01 Gb(Abramov) 0.8411692E-02 Vb(Abramov) -0.6510864E-02 Hb(Abramov) 0.1900828E-02 Ex_ueg -0.1783186E-02 Ec_ueg -0.4086657E-03 Delta_ex -0.2001445E-02 Delta_ec 0.5796783E-03 Delta_et -0.4208719E-02 Pxc 0.4363434E+01 Qxc -0.3452683E+01 3,+1 92 3 +1 1.322383 1.123490 -2.123176 Rho 0.3121284E-01 |GRAD(Rho)| 0.5304950E-11 GRAD(Rho)x 0.3640646E-11 GRAD(Rho)y -0.3597977E-11 GRAD(Rho)z 0.1393828E-11 Laplacian 0.1263052E+00 (-1/4)Del**2(Rho)) -0.3157631E-01 Diamond 0.2292368E-01 Metallicity 0.1688161E+01 Ellipticity -0.6457026E+01 Gb(Abramov) 0.2993519E-01 Vb(Abramov) -0.2829407E-01 Hb(Abramov) 0.1641119E-02 Ex_ueg -0.7258208E-02 Ec_ueg -0.1406335E-02 Delta_ex -0.8378744E-02 Delta_ec 0.2214725E-02 Delta_et -0.2061488E-01 Pxc 0.5161081E+01 Qxc -0.3783199E+01 3,+1 93 3 -1 1.668538 -3.155067 -0.644353 Rho 0.1497875E+00 |GRAD(Rho)| 0.2806953E-15 GRAD(Rho)x 0.1514088E-15 GRAD(Rho)y 0.2087902E-15 GRAD(Rho)z 0.1107784E-15 Laplacian 0.6018504E+00 (-1/4)Del**2(Rho)) -0.1504626E+00 Diamond 0.1265300E+01 Metallicity 0.4837087E+01 Ellipticity 0.1083013E+00 Gb(Abramov) 0.2216085E+00 Vb(Abramov) -0.2927544E+00 Hb(Abramov) -0.7114592E-01 Ex_ueg -0.5875153E-01 Ec_ueg -0.8429913E-02 Delta_ex -0.6508684E-01 Delta_ec 0.1612610E-01 Delta_et -0.2165854E+00 Pxc 0.6969411E+01 Qxc -0.4036118E+01 3,-1 94 3 +1 1.347128 -2.175109 1.035072 Rho 0.2800068E-01 |GRAD(Rho)| 0.6739471E-16 GRAD(Rho)x -0.1765090E-16 GRAD(Rho)y 0.6493708E-16 GRAD(Rho)z -0.3697166E-17 Laplacian 0.1062515E+00 (-1/4)Del**2(Rho)) -0.2656288E-01 Diamond 0.1314675E-01 Metallicity 0.1674527E+01 Ellipticity -0.2197895E+01 Gb(Abramov) 0.2512197E-01 Vb(Abramov) -0.2368105E-01 Hb(Abramov) 0.1440915E-02 Ex_ueg -0.6279762E-02 Ec_ueg -0.1240949E-02 Delta_ex -0.6522911E-02 Delta_ec 0.1286595E-02 Delta_et -0.1174901E-01 Pxc 0.5060452E+01 Qxc -0.5069902E+01 3,+1 95 3 +1 2.190557 -1.492940 0.925131 Rho 0.2617460E-01 |GRAD(Rho)| 0.1607415E-15 GRAD(Rho)x 0.5965418E-16 GRAD(Rho)y -0.1194611E-15 GRAD(Rho)z -0.8948891E-16 Laplacian 0.9691863E-01 (-1/4)Del**2(Rho)) -0.2422966E-01 Diamond 0.1019048E-01 Metallicity 0.1640613E+01 Ellipticity -0.1947147E+01 Gb(Abramov) 0.2277835E-01 Vb(Abramov) -0.2132705E-01 Hb(Abramov) 0.1451306E-02 Ex_ueg -0.5739735E-02 Ec_ueg -0.1148034E-02 Delta_ex -0.5763896E-02 Delta_ec 0.1040444E-02 Delta_et -0.9407572E-02 Pxc 0.4999623E+01 Qxc -0.5539844E+01 3,+1 96 3 -1 0.826482 1.845876 -2.957862 Rho 0.1268974E+00 |GRAD(Rho)| 0.1533780E-15 GRAD(Rho)x -0.1336279E-15 GRAD(Rho)y -0.4790818E-16 GRAD(Rho)z -0.5807936E-16 Laplacian 0.4838279E+00 (-1/4)Del**2(Rho)) -0.1209570E+00 Diamond 0.8144312E+00 Metallicity 0.4563977E+01 Ellipticity 0.1726605E-01 Gb(Abramov) 0.1726455E+00 Vb(Abramov) -0.2243340E+00 Hb(Abramov) -0.5168849E-01 Ex_ueg -0.4709651E-01 Ec_ueg -0.6981462E-02 Delta_ex -0.5004345E-01 Delta_ec 0.1306083E-01 Delta_et -0.1699730E+00 Pxc 0.6745938E+01 Qxc -0.3831567E+01 3,-1 97 3 +1 1.332045 2.165944 -0.983131 Rho 0.3042791E-01 |GRAD(Rho)| 0.1589983E-15 GRAD(Rho)x 0.1053266E-15 GRAD(Rho)y 0.7834595E-16 GRAD(Rho)z 0.8971442E-16 Laplacian 0.1189241E+00 (-1/4)Del**2(Rho)) -0.2973103E-01 Diamond 0.1904954E-01 Metallicity 0.1718423E+01 Ellipticity -0.3585610E+01 Gb(Abramov) 0.2833577E-01 Vb(Abramov) -0.2694051E-01 Hb(Abramov) 0.1395260E-02 Ex_ueg -0.7015866E-02 Ec_ueg -0.1365701E-02 Delta_ex -0.7685556E-02 Delta_ec 0.1818160E-02 Delta_et -0.1684110E-01 Pxc 0.5137192E+01 Qxc -0.4227106E+01 3,+1 98 3 -1 1.637003 1.832908 -0.476851 Rho 0.3943046E-01 |GRAD(Rho)| 0.9658712E-16 GRAD(Rho)x -0.2407014E-16 GRAD(Rho)y -0.8995257E-16 GRAD(Rho)z -0.2565610E-16 Laplacian 0.1484371E+00 (-1/4)Del**2(Rho)) -0.3710926E-01 Diamond 0.5184570E-01 Metallicity 0.2120593E+01 Ellipticity 0.8768061E-01 Gb(Abramov) 0.3785512E-01 Vb(Abramov) -0.3860097E-01 Hb(Abramov) -0.7458516E-03 Ex_ueg -0.9911991E-02 Ec_ueg -0.1839552E-02 Delta_ex -0.1135895E-01 Delta_ec 0.4151593E-02 Delta_et -0.4107099E-01 Pxc 0.5388263E+01 Qxc -0.2736047E+01 3,-1 99 3 +1 2.181895 1.466602 -1.028855 Rho 0.2332860E-01 |GRAD(Rho)| 0.5796171E-15 GRAD(Rho)x 0.7357845E-16 GRAD(Rho)y 0.4717480E-15 GRAD(Rho)z 0.3286275E-15 Laplacian 0.8302687E-01 (-1/4)Del**2(Rho)) -0.2075672E-01 Diamond 0.8334137E-02 Metallicity 0.1580796E+01 Ellipticity -0.2440235E+01 Gb(Abramov) 0.1930650E-01 Vb(Abramov) -0.1785628E-01 Hb(Abramov) 0.1450218E-02 Ex_ueg -0.4923078E-02 Ec_ueg -0.1004936E-02 Delta_ex -0.4886239E-02 Delta_ec 0.1081751E-02 Delta_et -0.9478976E-02 Pxc 0.4898899E+01 Qxc -0.4516973E+01 3,+1 100 3 -1 1.617377 -1.757268 0.482369 Rho 0.4606872E-01 |GRAD(Rho)| 0.2236261E-14 GRAD(Rho)x 0.1671243E-14 GRAD(Rho)y 0.8358614E-15 GRAD(Rho)z 0.1228473E-14 Laplacian 0.1832196E+00 (-1/4)Del**2(Rho)) -0.4580491E-01 Diamond 0.8594979E-01 Metallicity 0.2226647E+01 Ellipticity 0.1171978E-01 Gb(Abramov) 0.4753517E-01 Vb(Abramov) -0.4926543E-01 Hb(Abramov) -0.1730259E-02 Ex_ueg -0.1219719E-01 Ec_ueg -0.2198748E-02 Delta_ex -0.1491168E-01 Delta_ec 0.5707622E-02 Delta_et -0.5895781E-01 Pxc 0.5547336E+01 Qxc -0.2612591E+01 3,-1 101 3 +1 1.492483 -1.021615 2.252985 Rho 0.2436943E-01 |GRAD(Rho)| 0.1712493E-13 GRAD(Rho)x 0.1157438E-13 GRAD(Rho)y 0.2000229E-14 GRAD(Rho)z 0.1246178E-13 Laplacian 0.8739338E-01 (-1/4)Del**2(Rho)) -0.2184835E-01 Diamond 0.9207678E-02 Metallicity 0.1615141E+01 Ellipticity -0.2420948E+01 Gb(Abramov) 0.2044692E-01 Vb(Abramov) -0.1904550E-01 Hb(Abramov) 0.1401423E-02 Ex_ueg -0.5218099E-02 Ec_ueg -0.1057019E-02 Delta_ex -0.5193116E-02 Delta_ec 0.1116366E-02 Delta_et -0.9884420E-02 Pxc 0.4936619E+01 Qxc -0.4651803E+01 3,+1 102 3 -1 2.234363 -0.740079 3.011095 Rho 0.1038482E+00 |GRAD(Rho)| 0.1129123E-15 GRAD(Rho)x 0.9654820E-16 GRAD(Rho)y 0.5852659E-16 GRAD(Rho)z 0.1504331E-17 Laplacian 0.4115272E+00 (-1/4)Del**2(Rho)) -0.1028818E+00 Diamond 0.5420104E+00 Metallicity 0.3841902E+01 Ellipticity 0.2058094E-01 Gb(Abramov) 0.1344649E+00 Vb(Abramov) -0.1660479E+00 Hb(Abramov) -0.3158304E-01 Ex_ueg -0.3605098E-01 Ec_ueg -0.5558747E-02 Delta_ex -0.4056261E-01 Delta_ec 0.1156378E-01 Delta_et -0.1449535E+00 Pxc 0.6485451E+01 Qxc -0.3507729E+01 3,-1 103 3 -1 1.872393 -0.482980 1.680724 Rho 0.4344306E-01 |GRAD(Rho)| 0.1557667E-16 GRAD(Rho)x -0.1387440E-17 GRAD(Rho)y -0.7140700E-17 GRAD(Rho)z -0.1377381E-16 Laplacian 0.1688504E+00 (-1/4)Del**2(Rho)) -0.4221260E-01 Diamond 0.6822266E-01 Metallicity 0.2191013E+01 Ellipticity 0.8303578E-01 Gb(Abramov) 0.4355646E-01 Vb(Abramov) -0.4490033E-01 Hb(Abramov) -0.1343862E-02 Ex_ueg -0.1127922E-01 Ec_ueg -0.2055772E-02 Delta_ex -0.1328855E-01 Delta_ec 0.4805790E-02 Delta_et -0.4879066E-01 Pxc 0.5486609E+01 Qxc -0.2765113E+01 3,-1 104 3 -1 2.002310 0.572088 2.740573 Rho 0.1050428E+00 |GRAD(Rho)| 0.9413805E-16 GRAD(Rho)x -0.5664956E-17 GRAD(Rho)y -0.8633637E-16 GRAD(Rho)z -0.3709327E-16 Laplacian 0.4445844E+00 (-1/4)Del**2(Rho)) -0.1111461E+00 Diamond 0.5956725E+00 Metallicity 0.3624677E+01 Ellipticity 0.3804039E-01 Gb(Abramov) 0.1412422E+00 Vb(Abramov) -0.1713382E+00 Hb(Abramov) -0.3009607E-01 Ex_ueg -0.3660496E-01 Ec_ueg -0.5631525E-02 Delta_ex -0.4396995E-01 Delta_ec 0.1251806E-01 Delta_et -0.1573416E+00 Pxc 0.6500009E+01 Qxc -0.3512522E+01 3,-1 105 3 -1 2.109013 0.919890 -2.896782 Rho 0.1635022E+00 |GRAD(Rho)| 0.7936962E-09 GRAD(Rho)x -0.5369768E-09 GRAD(Rho)y 0.4212423E-09 GRAD(Rho)z -0.4051722E-09 Laplacian 0.6346512E+00 (-1/4)Del**2(Rho)) -0.1586628E+00 Diamond 0.1432693E+01 Metallicity 0.5308243E+01 Ellipticity 0.5076982E-01 Gb(Abramov) 0.2461453E+00 Vb(Abramov) -0.3336278E+00 Hb(Abramov) -0.8748252E-01 Ex_ueg -0.6603131E-01 Ec_ueg -0.9313380E-02 Delta_ex -0.6967935E-01 Delta_ec 0.1585699E-01 Delta_et -0.2137550E+00 Pxc 0.7089941E+01 Qxc -0.4394236E+01 3,-1 106 3 -1 1.821454 0.671275 -1.638923 Rho 0.4560971E-01 |GRAD(Rho)| 0.1837574E-15 GRAD(Rho)x -0.1320363E-15 GRAD(Rho)y 0.4950717E-16 GRAD(Rho)z 0.1178229E-15 Laplacian 0.1776068E+00 (-1/4)Del**2(Rho)) -0.4440169E-01 Diamond 0.7670598E-01 Metallicity 0.2258998E+01 Ellipticity 0.4546949E-01 Gb(Abramov) 0.4631835E-01 Vb(Abramov) -0.4823500E-01 Hb(Abramov) -0.1916656E-02 Ex_ueg -0.1203542E-01 Ec_ueg -0.2173671E-02 Delta_ex -0.1415182E-01 Delta_ec 0.5056059E-02 Delta_et -0.5199190E-01 Pxc 0.5536911E+01 Qxc -0.2798981E+01 3,-1 107 3 -1 2.738700 1.988126 0.602186 Rho 0.1352918E+00 |GRAD(Rho)| 0.9973473E-15 GRAD(Rho)x -0.2878896E-15 GRAD(Rho)y 0.6679905E-15 GRAD(Rho)z -0.6823562E-15 Laplacian 0.5715452E+00 (-1/4)Del**2(Rho)) -0.1428863E+00 Diamond 0.1034783E+01 Metallicity 0.4298810E+01 Ellipticity 0.2445955E-01 Gb(Abramov) 0.1976310E+00 Vb(Abramov) -0.2523758E+00 Hb(Abramov) -0.5474473E-01 Ex_ueg -0.5129561E-01 Ec_ueg -0.7508732E-02 Delta_ex -0.5998400E-01 Delta_ec 0.1510898E-01 Delta_et -0.1985552E+00 Pxc 0.6831462E+01 Qxc -0.3970090E+01 3,-1 108 3 -1 3.060846 -3.235076 -0.090857 Rho 0.2398377E+00 |GRAD(Rho)| 0.6475445E-15 GRAD(Rho)x 0.3736161E-15 GRAD(Rho)y -0.4620870E-15 GRAD(Rho)z 0.2572947E-15 Laplacian 0.8734158E+00 (-1/4)Del**2(Rho)) -0.2183539E+00 Diamond 0.3094748E+01 Metallicity 0.7304454E+01 Ellipticity 0.8477806E-02 Gb(Abramov) 0.4113954E+00 Vb(Abramov) -0.6044368E+00 Hb(Abramov) -0.1930414E+00 Ex_ueg -0.1100546E+00 Ec_ueg -0.1442789E-01 Delta_ex -0.1055516E+00 Delta_ec 0.1937675E-01 Delta_et -0.2687414E+00 Pxc 0.7627906E+01 Qxc -0.5447335E+01 3,-1 109 3 -1 2.929584 0.683431 1.729380 Rho 0.1600538E+00 |GRAD(Rho)| 0.3088470E-11 GRAD(Rho)x 0.3369273E-12 GRAD(Rho)y 0.2266498E-11 GRAD(Rho)z -0.2070776E-11 Laplacian 0.6752854E+00 (-1/4)Del**2(Rho)) -0.1688214E+00 Diamond 0.1487637E+01 Metallicity 0.4814701E+01 Ellipticity 0.1676042E-01 Gb(Abramov) 0.2480183E+00 Vb(Abramov) -0.3272152E+00 Hb(Abramov) -0.7919694E-01 Ex_ueg -0.6418101E-01 Ec_ueg -0.9090181E-02 Delta_ex -0.7376575E-01 Delta_ec 0.1699208E-01 Delta_et -0.2285067E+00 Pxc 0.7060477E+01 Qxc -0.4341184E+01 3,-1 110 3 -1 3.179329 1.096995 -1.837453 Rho 0.1933351E+00 |GRAD(Rho)| 0.4898339E-15 GRAD(Rho)x 0.9402743E-16 GRAD(Rho)y 0.2154310E-15 GRAD(Rho)z 0.4297506E-15 Laplacian 0.7277388E+00 (-1/4)Del**2(Rho)) -0.1819347E+00 Diamond 0.2022978E+01 Metallicity 0.6120994E+01 Ellipticity 0.5102712E-01 Gb(Abramov) 0.3068933E+00 Vb(Abramov) -0.4318520E+00 Hb(Abramov) -0.1249586E+00 Ex_ueg -0.8256561E-01 Ec_ueg -0.1127324E-01 Delta_ex -0.8343040E-01 Delta_ec 0.1757855E-01 Delta_et -0.2419170E+00 Pxc 0.7324036E+01 Qxc -0.4746147E+01 3,-1 111 3 -1 2.892591 -2.015319 0.742256 Rho 0.7097064E-01 |GRAD(Rho)| 0.1722992E-15 GRAD(Rho)x 0.1673364E-15 GRAD(Rho)y 0.3918036E-16 GRAD(Rho)z 0.1226504E-16 Laplacian 0.2960380E+00 (-1/4)Del**2(Rho)) -0.7400949E-01 Diamond 0.2529266E+00 Metallicity 0.2831806E+01 Ellipticity 0.2711592E-01 Gb(Abramov) 0.8426976E-01 Vb(Abramov) -0.9453002E-01 Hb(Abramov) -0.1026026E-01 Ex_ueg -0.2170151E-01 Ec_ueg -0.3603246E-02 Delta_ex -0.2694999E-01 Delta_ec 0.9343551E-02 Delta_et -0.1080195E+00 Pxc 0.6022767E+01 Qxc -0.2884341E+01 3,-1 112 3 -1 3.006686 3.446257 0.139506 Rho 0.2585191E+00 |GRAD(Rho)| 0.3784603E-14 GRAD(Rho)x -0.1667828E-14 GRAD(Rho)y 0.2439346E-14 GRAD(Rho)z 0.2364564E-14 Laplacian 0.9281201E+00 (-1/4)Del**2(Rho)) -0.2320300E+00 Diamond 0.3579113E+01 Metallicity 0.7789269E+01 Ellipticity 0.4404690E-02 Gb(Abramov) 0.4559107E+00 Vb(Abramov) -0.6797914E+00 Hb(Abramov) -0.2238807E+00 Ex_ueg -0.1216303E+00 Ec_ueg -0.1572867E-01 Delta_ex -0.1142918E+00 Delta_ec 0.1995569E-01 Delta_et -0.2764624E+00 Pxc 0.7733033E+01 Qxc -0.5727280E+01 3,-1 113 3 -1 3.493878 0.123731 3.020744 Rho 0.2542135E+00 |GRAD(Rho)| 0.6989687E-15 GRAD(Rho)x -0.5355959E-15 GRAD(Rho)y -0.2656295E-16 GRAD(Rho)z -0.4483176E-15 Laplacian 0.9219705E+00 (-1/4)Del**2(Rho)) -0.2304926E+00 Diamond 0.3474808E+01 Metallicity 0.7624777E+01 Ellipticity 0.1015401E-01 Gb(Abramov) 0.4465709E+00 Vb(Abramov) -0.6626492E+00 Hb(Abramov) -0.2160783E+00 Ex_ueg -0.1189369E+00 Ec_ueg -0.1542718E-01 Delta_ex -0.1129872E+00 Delta_ec 0.1984332E-01 Delta_et -0.2744495E+00 Pxc 0.7709567E+01 Qxc -0.5693968E+01 3,-1 114 3 -1 3.443636 0.192364 -3.019923 Rho 0.2547356E+00 |GRAD(Rho)| 0.3961835E-15 GRAD(Rho)x -0.3222249E-15 GRAD(Rho)y 0.8613986E-16 GRAD(Rho)z 0.2138047E-15 Laplacian 0.9332806E+00 (-1/4)Del**2(Rho)) -0.2333201E+00 Diamond 0.3517586E+01 Metallicity 0.7558174E+01 Ellipticity 0.9770631E-02 Gb(Abramov) 0.4494591E+00 Vb(Abramov) -0.6655981E+00 Hb(Abramov) -0.2161390E+00 Ex_ueg -0.1192627E+00 Ec_ueg -0.1546368E-01 Delta_ex -0.1143930E+00 Delta_ec 0.1999906E-01 Delta_et -0.2762507E+00 Pxc 0.7712436E+01 Qxc -0.5719920E+01 3,-1 115 3 -1 -3.191051 -0.088980 3.049566 Rho 0.2607507E+00 |GRAD(Rho)| 0.7720509E-15 GRAD(Rho)x 0.2385245E-17 GRAD(Rho)y -0.7952623E-16 GRAD(Rho)z -0.7679404E-15 Laplacian 0.9800808E+00 (-1/4)Del**2(Rho)) -0.2450202E+00 Diamond 0.3803370E+01 Metallicity 0.7482734E+01 Ellipticity 0.1209870E-02 Gb(Abramov) 0.4689170E+00 Vb(Abramov) -0.6928137E+00 Hb(Abramov) -0.2238968E+00 Ex_ueg -0.1230322E+00 Ec_ueg -0.1588533E-01 Delta_ex -0.1208906E+00 Delta_ec 0.2088547E-01 Delta_et -0.2887199E+00 Pxc 0.7745023E+01 Qxc -0.5788264E+01 3,-1 116 3 -1 -2.963548 -0.525375 1.649823 Rho 0.1621686E+00 |GRAD(Rho)| 0.2067610E-15 GRAD(Rho)x 0.5444050E-16 GRAD(Rho)y 0.2366271E-16 GRAD(Rho)z 0.1980566E-15 Laplacian 0.6394198E+00 (-1/4)Del**2(Rho)) -0.1598550E+00 Diamond 0.1454040E+01 Metallicity 0.5197227E+01 Ellipticity 0.1280896E+00 Gb(Abramov) 0.2450370E+00 Vb(Abramov) -0.3302191E+00 Hb(Abramov) -0.8518209E-01 Ex_ueg -0.6531417E-01 Ec_ueg -0.9226976E-02 Delta_ex -0.7028220E-01 Delta_ec 0.1640545E-01 Delta_et -0.2219353E+00 Pxc 0.7078610E+01 Qxc -0.4284077E+01 3,-1 117 3 -1 -1.567819 1.126248 -3.735600 Rho 0.3305610E+00 |GRAD(Rho)| 0.8206543E-13 GRAD(Rho)x 0.4499051E-13 GRAD(Rho)y -0.2764736E-13 GRAD(Rho)z 0.6281889E-13 Laplacian -0.1780536E+01 (-1/4)Del**2(Rho)) 0.4451340E+00 Diamond 0.6350482E+01 Metallicity -0.6116202E+01 Ellipticity 0.3619784E-02 Gb(Abramov) 0.1569989E+00 Vb(Abramov) -0.7591318E+00 Hb(Abramov) -0.6021329E+00 Ex_ueg -0.1688058E+00 Ec_ueg -0.2092477E-01 Delta_ex 0.1799985E+00 Delta_ec 0.6138263E-01 Delta_et -0.1479387E+01 Pxc 0.8067270E+01 Qxc 0.2932400E+01 3,-1 118 3 -1 -0.516031 -0.666541 -0.540163 Rho 0.2135861E+00 |GRAD(Rho)| 0.2181893E-15 GRAD(Rho)x -0.1491862E-15 GRAD(Rho)y 0.1561251E-15 GRAD(Rho)z -0.3122502E-16 Laplacian 0.6258254E+00 (-1/4)Del**2(Rho)) -0.1564563E+00 Diamond 0.1836610E+01 Metallicity 0.8403269E+01 Ellipticity 0.4055759E-02 Gb(Abramov) 0.3234284E+00 Vb(Abramov) -0.4904004E+00 Hb(Abramov) -0.1669720E+00 Ex_ueg -0.9429363E-01 Ec_ueg -0.1263234E-01 Delta_ex -0.7281806E-01 Delta_ec 0.1333175E-01 Delta_et -0.1799404E+00 Pxc 0.7464463E+01 Qxc -0.5462005E+01 3,-1 119 3 -1 0.431344 -0.518479 0.445733 Rho 0.1646549E+00 |GRAD(Rho)| 0.2266853E-15 GRAD(Rho)x -0.1734723E-15 GRAD(Rho)y 0.1283695E-15 GRAD(Rho)z -0.6938894E-16 Laplacian 0.4148079E+00 (-1/4)Del**2(Rho)) -0.1037020E+00 Diamond 0.9552486E+00 Metallicity 0.8217200E+01 Ellipticity 0.5981057E-02 Gb(Abramov) 0.2111580E+00 Vb(Abramov) -0.3186139E+00 Hb(Abramov) -0.1074560E+00 Ex_ueg -0.6665272E-01 Ec_ueg -0.9388145E-02 Delta_ex -0.4571791E-01 Delta_ec 0.1051692E-01 Delta_et -0.1423430E+00 Pxc 0.7099669E+01 Qxc -0.4347082E+01 3,-1 120 3 -1 0.689285 1.726171 2.917902 Rho 0.1837868E+00 |GRAD(Rho)| 0.1327654E-12 GRAD(Rho)x -0.9483999E-13 GRAD(Rho)y 0.9239387E-13 GRAD(Rho)z -0.9767401E-14 Laplacian 0.7740226E+00 (-1/4)Del**2(Rho)) -0.1935057E+00 Diamond 0.1984174E+01 Metallicity 0.5289119E+01 Ellipticity 0.2694062E-01 Gb(Abramov) 0.2995828E+00 Vb(Abramov) -0.4056600E+00 Hb(Abramov) -0.1060772E+00 Ex_ueg -0.7717396E-01 Ec_ueg -0.1064041E-01 Delta_ex -0.8730196E-01 Delta_ec 0.1840061E-01 Delta_et -0.2502811E+00 Pxc 0.7252910E+01 Qxc -0.4744515E+01 3,-1 121 3 -1 0.859187 -2.884163 2.188063 Rho 0.1860831E+00 |GRAD(Rho)| 0.8028125E-15 GRAD(Rho)x -0.2824618E-15 GRAD(Rho)y 0.9356665E-16 GRAD(Rho)z 0.7456329E-15 Laplacian 0.7042938E+00 (-1/4)Del**2(Rho)) -0.1760734E+00 Diamond 0.1854561E+01 Metallicity 0.5934319E+01 Ellipticity 0.4669897E-01 Gb(Abramov) 0.2915283E+00 Vb(Abramov) -0.4069831E+00 Hb(Abramov) -0.1154548E+00 Ex_ueg -0.7846229E-01 Ec_ueg -0.1079213E-01 Delta_ex -0.7985178E-01 Delta_ec 0.1698106E-01 Delta_et -0.2321756E+00 Pxc 0.7270323E+01 Qxc -0.4702403E+01 3,-1 122 3 -1 1.121461 -1.800116 3.243527 Rho 0.1944637E+00 |GRAD(Rho)| 0.4005137E-15 GRAD(Rho)x -0.3775192E-15 GRAD(Rho)y 0.1314866E-15 GRAD(Rho)z 0.2453007E-16 Laplacian 0.7255181E+00 (-1/4)Del**2(Rho)) -0.1813795E+00 Diamond 0.2033824E+01 Metallicity 0.6199583E+01 Ellipticity 0.5597361E-01 Gb(Abramov) 0.3083326E+00 Vb(Abramov) -0.4352856E+00 Hb(Abramov) -0.1269531E+00 Ex_ueg -0.8320889E-01 Ec_ueg -0.1134838E-01 Delta_ex -0.8331873E-01 Delta_ec 0.1753367E-01 Delta_et -0.2415506E+00 Pxc 0.7332225E+01 Qxc -0.4751928E+01 3,-1 123 3 -1 1.753066 -3.021351 0.846466 Rho 0.9637721E-01 |GRAD(Rho)| 0.6361546E-11 GRAD(Rho)x 0.3331491E-11 GRAD(Rho)y -0.2210605E-11 GRAD(Rho)z -0.4948097E-11 Laplacian 0.3950250E+00 (-1/4)Del**2(Rho)) -0.9875625E-01 Diamond 0.4914283E+00 Metallicity 0.3534102E+01 Ellipticity 0.2503580E-01 Gb(Abramov) 0.1240066E+00 Vb(Abramov) -0.1492570E+00 Hb(Abramov) -0.2525037E-01 Ex_ueg -0.3263504E-01 Ec_ueg -0.5106123E-02 Delta_ex -0.3855443E-01 Delta_ec 0.1179522E-01 Delta_et -0.1462310E+00 Pxc 0.6391354E+01 Qxc -0.3268648E+01 3,-1 124 3 -1 2.697587 -0.450452 -1.855055 Rho 0.1747159E+00 |GRAD(Rho)| 0.4522068E-13 GRAD(Rho)x -0.2893946E-13 GRAD(Rho)y -0.3405533E-14 GRAD(Rho)z 0.3458063E-13 Laplacian 0.7283375E+00 (-1/4)Del**2(Rho)) -0.1820844E+00 Diamond 0.1749040E+01 Metallicity 0.5166158E+01 Ellipticity 0.1860889E-01 Gb(Abramov) 0.2781690E+00 Vb(Abramov) -0.3742537E+00 Hb(Abramov) -0.9608466E-01 Ex_ueg -0.7213757E-01 Ec_ueg -0.1004404E-01 Delta_ex -0.8104316E-01 Delta_ec 0.1743326E-01 Delta_et -0.2355692E+00 Pxc 0.7182129E+01 Qxc -0.4648768E+01 3,-1 125 3 -1 3.143059 -0.809268 1.879904 Rho 0.2003374E+00 |GRAD(Rho)| 0.3237814E-15 GRAD(Rho)x -0.1856696E-16 GRAD(Rho)y -0.2635153E-15 GRAD(Rho)z -0.1872146E-15 Laplacian 0.7596870E+00 (-1/4)Del**2(Rho)) -0.1899218E+00 Diamond 0.2177945E+01 Metallicity 0.6221789E+01 Ellipticity 0.5326446E-01 Gb(Abramov) 0.3235567E+00 Vb(Abramov) -0.4571916E+00 Hb(Abramov) -0.1336349E+00 Ex_ueg -0.8657674E-01 Ec_ueg -0.1174060E-01 Delta_ex -0.8770639E-01 Delta_ec 0.1785997E-01 Delta_et -0.2455265E+00 Pxc 0.7374132E+01 Qxc -0.4910780E+01 3,-1 126 3 -1 2.975831 2.187303 -0.732690 Rho 0.1040630E+00 |GRAD(Rho)| 0.1848212E-12 GRAD(Rho)x 0.1100008E-13 GRAD(Rho)y 0.5599059E-13 GRAD(Rho)z -0.1757923E-12 Laplacian 0.4171689E+00 (-1/4)Del**2(Rho)) -0.1042922E+00 Diamond 0.5480973E+00 Metallicity 0.3803016E+01 Ellipticity 0.1540841E-01 Gb(Abramov) 0.1356323E+00 Vb(Abramov) -0.1669724E+00 Hb(Abramov) -0.3134009E-01 Ex_ueg -0.3615041E-01 Ec_ueg -0.5571822E-02 Delta_ex -0.4109448E-01 Delta_ec 0.1163836E-01 Delta_et -0.1458465E+00 Pxc 0.6488078E+01 Qxc -0.3530950E+01 3,-1 127 3 -1 1.274762 -4.196431 -1.520748 Rho 0.3354060E+00 |GRAD(Rho)| 0.3646114E-12 GRAD(Rho)x -0.4242887E-13 GRAD(Rho)y 0.1399934E-12 GRAD(Rho)z 0.3339807E-12 Laplacian -0.1765754E+01 (-1/4)Del**2(Rho)) 0.4414386E+00 Diamond 0.6423565E+01 Metallicity -0.6318796E+01 Ellipticity 0.3855148E-02 Gb(Abramov) 0.1706010E+00 Vb(Abramov) -0.7826406E+00 Hb(Abramov) -0.6120396E+00 Ex_ueg -0.1721127E+00 Ec_ueg -0.2128460E-01 Delta_ex 0.1794701E+00 Delta_ec 0.6096842E-01 Delta_et -0.1477829E+01 Pxc 0.8086253E+01 Qxc 0.2943657E+01 3,-1 128 3 -1 1.854112 3.073476 -0.798129 Rho 0.1595797E+00 |GRAD(Rho)| 0.2264677E-11 GRAD(Rho)x -0.1222521E-11 GRAD(Rho)y 0.7068905E-12 GRAD(Rho)z -0.1770455E-11 Laplacian 0.6209563E+00 (-1/4)Del**2(Rho)) -0.1552391E+00 Diamond 0.1363155E+01 Metallicity 0.5210128E+01 Ellipticity 0.3715271E-01 Gb(Abramov) 0.2382953E+00 Vb(Abramov) -0.3213515E+00 Hb(Abramov) -0.8305621E-01 Ex_ueg -0.6392765E-01 Ec_ueg -0.9059549E-02 Delta_ex -0.6778188E-01 Delta_ec 0.1563783E-01 Delta_et -0.2102167E+00 Pxc 0.7056383E+01 Qxc -0.4334481E+01 3,-1 129 3 -1 -3.927098 -1.392027 1.111524 Rho 0.3307176E+00 |GRAD(Rho)| 0.6150815E-15 GRAD(Rho)x 0.4039602E-15 GRAD(Rho)y -0.3217988E-15 GRAD(Rho)z 0.3340463E-15 Laplacian -0.1785122E+01 (-1/4)Del**2(Rho)) 0.4462804E+00 Diamond 0.6366664E+01 Metallicity -0.6105307E+01 Ellipticity 0.3615727E-02 Gb(Abramov) 0.1565929E+00 Vb(Abramov) -0.7594662E+00 Hb(Abramov) -0.6028733E+00 Ex_ueg -0.1689124E+00 Ec_ueg -0.2093638E-01 Delta_ex 0.1805086E+00 Delta_ec 0.6151736E-01 Delta_et -0.1483010E+01 Pxc 0.8067890E+01 Qxc 0.2934271E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 83 78 122 121 82 108 89 74 77 79 96 87 75 85 120 84 76 80 100 90 93 111 123 112 98 107 81 126 128 50 52 59 49 46 56 116 54 47 57 115 103 113 109 104 125 102 106 124 114 110 105 119 58 64 69 118 88 71 129 117 127 1 1 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 13 14 14 14 14 15 16 17 23 28 13 24 33 39 41 5 15 23 25 26 34 40 16 21 22 27 35 38 13 18 28 29 39 8 15 20 27 31 40 9 16 25 32 38 16 17 24 32 35 37 13 19 20 22 29 33 15 18 30 31 34 36 17 23 28 36 36 36 43 42 44 2.395017 1.906800 1.821848 1.839808 1.721551 1.745892 2.308949 1.897518 1.964005 1.711600 1.991649 2.000660 2.562255 1.716690 1.831228 1.980215 1.889063 2.091420 2.415047 2.048165 1.922273 2.215320 2.089120 1.716129 2.483938 1.951180 1.864221 2.063483 1.900420 1.718696 2.382693 1.890450 1.877965 1.809478 2.302991 1.895145 1.942796 2.009804 2.010404 1.711756 2.434659 1.722314 1.883118 2.051196 1.813302 2.065302 2.420468 1.851180 1.720921 1.823208 1.888896 1.750483 3.062239 3.060770 3.097384 1.633774 1.756328 1.763166 0.980332 0.980375 0.977067 2.396869 1.906968 1.822256 1.840158 1.721567 1.745928 2.310497 1.898619 1.964255 1.711624 1.992572 2.001429 2.563327 1.716699 1.831622 1.980487 1.889658 2.092495 2.417233 2.048267 1.923510 2.216003 2.089795 1.716137 2.485318 1.951500 1.864679 2.064492 1.901052 1.718714 2.384603 1.890664 1.878537 1.809799 2.304377 1.896284 1.943002 2.010756 2.011213 1.711782 2.436291 1.722326 1.883525 2.051438 1.813766 2.066219 2.421859 1.851254 1.720936 1.823613 1.889434 1.750565 3.078812 3.082484 3.109392 1.633811 1.756380 1.763233 0.980575 0.980618 0.977223 28 25 25 22 22 25 28 25 25 23 25 28 29 23 23 26 26 27 29 25 25 26 25 24 29 26 24 25 24 22 32 30 26 26 29 24 26 26 28 22 28 24 25 26 22 25 27 22 23 24 24 23 34 34 35 21 23 24 20 21 19 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 W O W W Ta W W O O W W W O O O O O O O O O O O O O O O O O O O O O O O As O O O O O H H H 2.5646 -0.8084 2.5701 2.5329 2.3307 2.5499 2.5767 -0.7005 -0.7076 2.5743 2.5210 2.5777 -1.1114 -0.8072 -1.1192 -1.1103 -0.6786 -0.9961 -0.7205 -0.9555 -0.7049 -0.9329 -0.6841 -0.9933 -0.9840 -0.6811 -0.9440 -0.7463 -0.9108 -0.7218 -0.9163 -0.9390 -0.9167 -0.9484 -0.9500 2.1616 -0.6806 -0.8976 -0.9491 -0.9482 -0.7197 0.3131 0.3130 0.2984 2.0707 1.9628 2.0975 2.0836 2.1099 2.0824 2.0646 1.9807 1.9795 2.0973 2.0927 2.0637 1.9261 1.9742 1.9257 1.9256 1.8848 1.9310 1.9773 1.9351 1.9806 1.9409 1.8845 1.9289 1.9295 1.9824 1.9373 1.8786 1.9549 1.9782 1.9566 1.9500 1.9567 1.9496 1.9491 0.8835 1.9825 1.9590 1.9494 1.9493 1.9782 0.5878 0.5882 0.6004 6.0743 4.8118 6.0920 6.0771 6.0637 6.0729 6.0677 4.6797 4.6882 6.0900 6.0735 6.0711 5.1519 4.7959 5.1597 5.1518 4.7605 5.0383 4.7042 4.9883 4.6842 4.9594 4.7663 5.0365 5.0262 4.6572 4.9740 4.8376 4.9229 4.7040 4.9211 4.9536 4.9209 4.9638 4.9678 1.3892 4.6566 4.8991 4.9659 4.9660 4.7021 0.0991 0.0988 0.1012 3.2631 0.0338 3.2116 3.2781 2.4637 3.2661 3.2637 0.0401 0.0400 3.2095 3.2843 3.2602 0.0334 0.0371 0.0338 0.0330 0.0332 0.0267 0.0390 0.0321 0.0400 0.0327 0.0332 0.0279 0.0282 0.0415 0.0327 0.0301 0.0330 0.0395 0.0386 0.0354 0.0391 0.0350 0.0332 10.5657 0.0415 0.0395 0.0338 0.0328 0.0394 0.0000 0.0000 0.0000 14.0273 0.0000 14.0288 14.0283 14.0321 14.0287 14.0273 0.0000 0.0000 14.0289 14.0286 14.0273 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 W O W W Ta W W O O W W W O O O O O O O O O O O O O O O O O O O O O O O As O O O O O H H H 2.485439 -0.850586 2.550927 2.510403 2.387704 2.525345 2.492663 -0.717973 -0.726904 2.550899 2.511932 2.486213 -1.116000 -0.933530 -1.112135 -1.110440 -0.522146 -0.968230 -0.742430 -0.929708 -0.722722 -0.913368 -0.527043 -0.953506 -0.946260 -0.693293 -0.920909 -0.572884 -0.900772 -0.741698 -0.872019 -0.893511 -0.871362 -0.898413 -0.909922 2.270777 -0.692784 -0.859009 -0.912980 -0.906825 -0.740485 0.144015 0.145104 0.118424 1.957743 -0.741021 1.967440 1.952273 1.882090 1.959377 1.965715 -0.586876 -0.591738 1.965130 1.953288 1.960796 -0.816301 -0.773094 -0.809016 -0.808409 -0.707414 -0.725867 -0.613994 -0.694588 -0.588811 -0.694838 -0.713595 -0.693766 -0.696048 -0.559202 -0.693648 -0.764262 -0.737890 -0.606911 -0.714985 -0.712191 -0.711526 -0.714333 -0.726096 1.709281 -0.559003 -0.706572 -0.736756 -0.725528 -0.607629 0.428686 0.427564 0.402523 2.063677 -0.753943 2.110900 2.031228 2.027014 2.043998 2.086392 -0.556754 -0.586273 2.109430 2.034764 2.078651 -0.857916 -0.763727 -0.855244 -0.859394 -0.696422 -0.848757 -0.587858 -0.774031 -0.559949 -0.766983 -0.714464 -0.814327 -0.816349 -0.558843 -0.766255 -0.750340 -0.781097 -0.601029 -0.739433 -0.769504 -0.732144 -0.771167 -0.784890 1.708453 -0.559261 -0.727212 -0.793560 -0.781518 -0.599489 0.423824 0.417626 0.392176 -14.85209336 -3.46299611 -9.37587383 17.90206774 -2.62125327 18.22342937 2.25710820 -5.52981192 1.52142233 8.15106519 -317.5326 320.2957 -55.9191 -299.4212 -2.8525 -355.4298 Jun19-2024 11:49:18 Nodes: 1 Procs: 1 Jun19-2024 11:49:20 Nodes: 1 Procs: 1 0 Jun19-2024 11:49:22 Nodes: 1 Procs: 1 Jun19-2024 11:49:24 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun19-2024 11:49:27 Nodes: 1 Procs: 1 Jun19-2024 11:49:30 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun19-2024 11:49:33 Nodes: 1 Procs: 1 Jun19-2024 11:49:35 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun19-2024 11:49:37 Nodes: 1 Procs: 1 Jun19-2024 11:49:39 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun19-2024 11:49:44 Nodes: 1 Procs: 5 *** (NO TITLE) *** -1 -12.42878329 -12.85062805 -12.66480920 -12.99435872 -13.02771572 -13.03665815 -13.04327236 -13.04914818 -13.05287665 -13.05422647 -13.05512282 -13.05793611 -13.05824136 -13.05889391 -13.05923068 -13.05980988 -13.06013470 -13.06061112 -13.06089501 -13.06100866 -13.06131651 -13.06136323 -13.06144964 -13.06148398 -13.06154806 -13.06162057 -13.06170458 -13.06174188 -13.06177157 -13.06178131 -13.06178816 -13.06179499 -13.06180005 -13.06180401 GEOMETRY CONVERGED