ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:20 Arsenic (TZP, 3p frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.00 0.05 1.28 1 2 3 1 2 3 1 2 3 4 2.000 0.000 0.000 3.000 0.000 0.000 10.000 0.000 0.000 0.000 -14.453 3.868 46.848 -5.206 2.716 28.135 -40.711 6.242 57.060 417.392 S S S P P P D D D D D S P P S D P S D D 1 1 1 2 2 2 3 3 3 4 10.00 2.00 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -40.7110 -14.4532 -5.2063 2.7160 3.8682 6.2422 28.1350 46.8475 57.0600 417.3918 1 As 0.0000 2.0000 3.0000 10.0000 0.0000 Jun10-2024 15:28:20 Nodes: 1 Procs: 1 Jun10-2024 15:28:23 Nodes: 1 Procs: 1 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:29 Arsenic (TZP, 3p frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.06 0.06 3.95 1 2 3 4 5 1 2 3 4 1 2 3 2.000 1.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 5.000 0.000 0.000 -64.342 -4.108 0.830 10.873 76.897 -38.592 -0.555 16.632 109.646 -3.733 3.575 29.703 S S S S S P P P P D D D S P S D P S D S P D S P 1 1 2 1 2 3 2 4 3 3 5 4 2.00 6.00 1.00 5.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -64.3424 -38.5925 -4.1076 -3.7334 -0.5546 0.8297 3.5751 10.8726 16.6324 29.7028 76.8968 109.6456 1 Mo -0.0000 3.0000 6.0000 5.0000 0.0000 Jun10-2024 15:28:20 Nodes: 1 Procs: 1 Jun10-2024 15:28:23 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:29 Nodes: 1 Procs: 1 Jun10-2024 15:28:34 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:42 Arsenic (TZP, 3p frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.69 0.03 1.00 1 2 3 1 2 3 1 2.000 0.000 0.000 4.000 0.000 0.000 0.000 -24.020 24.654 804.880 -9.089 9.585 104.336 29.005 S S S P P P D S P P S D P S 1 1 2 2 1 3 3 2.00 4.00 0.00 0.00 0.00 0.00 0.00 -24.0201 -9.0888 9.5852 24.6539 29.0045 104.3364 804.8804 1 O -0.0000 2.0000 4.0000 0.0000 0.0000 Jun10-2024 15:28:20 Nodes: 1 Procs: 1 Jun10-2024 15:28:23 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:29 Nodes: 1 Procs: 1 Jun10-2024 15:28:34 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Jun10-2024 15:28:42 Nodes: 1 Procs: 1 Jun10-2024 15:28:47 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:52 Arsenic (TZP, 3p frozen) c10-6 c10-6 c10-6 c10-6 c10-6 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.83 0.03 2.20 1 2 3 4 5 6 1 2 3 4 1 2 3 1 2 3 2.000 2.000 0.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 4.000 0.000 0.000 14.000 0.000 0.000 -78.652 -5.688 1.231 15.256 90.545 82874.614 -43.195 -0.500 20.662 126.921 -4.498 4.055 33.318 -33.668 62.370 473.510 S S S S S S P P P P D D D F F F S P F S D P S D S P D F S P F S 1 1 1 2 1 2 3 2 4 3 3 2 5 4 3 6 2.00 6.00 14.00 2.00 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -78.6522 -43.1946 -33.6680 -5.6882 -4.4976 -0.5002 1.2309 4.0549 15.2562 20.6620 33.3183 62.3697 90.5446 126.9207 473.5096 82874.6143 1 W -0.0000 4.0000 6.0000 4.0000 14.0000 Jun10-2024 15:28:20 Nodes: 1 Procs: 1 Jun10-2024 15:28:23 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:29 Nodes: 1 Procs: 1 Jun10-2024 15:28:34 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Jun10-2024 15:28:42 Nodes: 1 Procs: 1 Jun10-2024 15:28:47 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun10-2024 15:28:52 Nodes: 1 Procs: 1 Jun10-2024 15:28:58 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:29:16 Arsenic (TZP, 3p frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 1921.8611999999976 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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 Jun10-2024 15:28:58 1 1 Tungsten TZP 4d t21.O ADF 2019.304 Jun10-2024 15:28:47 1 1 Oxygen TZP 1s t21.Mo ADF 2019.304 Jun10-2024 15:28:34 1 1 Molybdenum TZP 3d t21.As ADF 2019.304 Jun10-2024 15:28:23 1 1 Arsenic TZP 3p 1 1 -13.87313396 0.27044114 0.00100000 F 0.10112870 0.00066667 F 0.27044114 0.10112870 0.19406811 0.01000000 F 0.05928605 0.00666667 F Cartesian 1921.8611999999976 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0.4819445E+01 Qxc -0.3061865E+01 3,+1 46 3 -1 -3.919666 2.323063 0.048254 Rho 0.2087295E+00 |GRAD(Rho)| 0.4493306E-14 GRAD(Rho)x 0.3417405E-14 GRAD(Rho)y -0.2867769E-14 GRAD(Rho)z -0.5357585E-15 Laplacian 0.7751696E+00 (-1/4)Del**2(Rho)) -0.1937924E+00 Diamond 0.2321611E+01 Metallicity 0.6529144E+01 Ellipticity 0.1746824E-01 Gb(Abramov) 0.3400780E+00 Vb(Abramov) -0.4863637E+00 Hb(Abramov) -0.1462856E+00 Ex_ueg -0.9144577E-01 Ec_ueg -0.1230432E-01 Delta_ex -0.9035434E-01 Delta_ec 0.1786934E-01 Delta_et -0.2458943E+00 Pxc 0.7432003E+01 Qxc -0.5056389E+01 3,-1 47 3 -1 -3.175915 1.517818 1.061855 Rho 0.7675071E-01 |GRAD(Rho)| 0.6504725E-13 GRAD(Rho)x -0.3551056E-13 GRAD(Rho)y 0.3993973E-13 GRAD(Rho)z -0.3708050E-13 Laplacian 0.3100816E+00 (-1/4)Del**2(Rho)) -0.7752040E-01 Diamond 0.2766309E+00 Metallicity 0.3080406E+01 Ellipticity 0.2080741E-01 Gb(Abramov) 0.9147931E-01 Vb(Abramov) -0.1054382E+00 Hb(Abramov) -0.1395891E-01 Ex_ueg -0.2408953E-01 Ec_ueg -0.3939756E-02 Delta_ex -0.2836096E-01 Delta_ec 0.8997695E-02 Delta_et -0.1055136E+00 Pxc 0.6114472E+01 Qxc -0.3152025E+01 3,-1 48 3 +1 -0.914452 1.507913 0.170847 Rho 0.8722290E-02 |GRAD(Rho)| 0.5275228E-12 GRAD(Rho)x 0.4029025E-12 GRAD(Rho)y -0.3385264E-12 GRAD(Rho)z -0.3673865E-13 Laplacian 0.3520474E-01 (-1/4)Del**2(Rho)) -0.8801184E-02 Diamond 0.9422235E-03 Metallicity 0.7234296E+00 Ellipticity -0.1392434E+01 Gb(Abramov) 0.6928629E-02 Vb(Abramov) -0.5056074E-02 Hb(Abramov) 0.1872555E-02 Ex_ueg -0.1326047E-02 Ec_ueg -0.3104550E-03 Delta_ex -0.1606001E-02 Delta_ec 0.4810138E-03 Delta_et -0.3311287E-02 Pxc 0.4271303E+01 Qxc -0.3338784E+01 3,+1 49 3 -1 -3.674864 0.812529 -0.044411 Rho 0.1257384E+00 |GRAD(Rho)| 0.3874026E-12 GRAD(Rho)x 0.1413311E-12 GRAD(Rho)y 0.3602070E-12 GRAD(Rho)z -0.1889959E-13 Laplacian 0.4755883E+00 (-1/4)Del**2(Rho)) -0.1188971E+00 Diamond 0.7818719E+00 Metallicity 0.4572584E+01 Ellipticity 0.4918679E-01 Gb(Abramov) 0.1698758E+00 Vb(Abramov) -0.2208546E+00 Hb(Abramov) -0.5097878E-01 Ex_ueg -0.4652383E-01 Ec_ueg -0.6909028E-02 Delta_ex -0.4895855E-01 Delta_ec 0.1264310E-01 Delta_et -0.1638923E+00 Pxc 0.6733773E+01 Qxc -0.3872355E+01 3,-1 50 3 +1 -3.371717 0.013285 1.279889 Rho 0.1172488E-01 |GRAD(Rho)| 0.1196323E-13 GRAD(Rho)x -0.1766502E-14 GRAD(Rho)y 0.1133001E-13 GRAD(Rho)z 0.3410153E-14 Laplacian 0.5452086E-01 (-1/4)Del**2(Rho)) -0.1363021E-01 Diamond 0.1851055E-02 Metallicity 0.7648289E+00 Ellipticity -0.1205133E+01 Gb(Abramov) 0.1082427E-01 Vb(Abramov) -0.8018332E-02 Hb(Abramov) 0.2805941E-02 Ex_ueg -0.1967264E-02 Ec_ueg -0.4468833E-03 Delta_ex -0.2584560E-02 Delta_ec 0.5665438E-03 Delta_et -0.4333858E-02 Pxc 0.4402189E+01 Qxc -0.4561977E+01 3,+1 51 3 -1 -3.665452 -0.790685 -0.043333 Rho 0.1337847E+00 |GRAD(Rho)| 0.7743800E-16 GRAD(Rho)x -0.3137410E-16 GRAD(Rho)y 0.7074419E-16 GRAD(Rho)z 0.2751057E-17 Laplacian 0.5123277E+00 (-1/4)Del**2(Rho)) -0.1280819E+00 Diamond 0.9168366E+00 Metallicity 0.4706982E+01 Ellipticity 0.4269046E-01 Gb(Abramov) 0.1858678E+00 Vb(Abramov) -0.2436537E+00 Hb(Abramov) -0.5778591E-01 Ex_ueg -0.5053514E-01 Ec_ueg -0.7413725E-02 Delta_ex -0.5364323E-01 Delta_ec 0.1361444E-01 Delta_et -0.1786595E+00 Pxc 0.6816430E+01 Qxc -0.3940173E+01 3,-1 52 3 +3 -3.032963 0.021194 1.130688 Rho 0.1117898E-01 |GRAD(Rho)| 0.4492631E-12 GRAD(Rho)x -0.4071352E-13 GRAD(Rho)y 0.3699222E-12 GRAD(Rho)z -0.2516689E-12 Laplacian 0.5061924E-01 (-1/4)Del**2(Rho)) -0.1265481E-01 Diamond 0.9785719E-03 Metallicity 0.7608538E+00 Ellipticity -0.5423003E+00 Gb(Abramov) 0.1004128E-01 Vb(Abramov) -0.7427757E-02 Hb(Abramov) 0.2613527E-02 Ex_ueg -0.1846098E-02 Ec_ueg -0.4218018E-03 Delta_ex -0.2168424E-02 Delta_ec 0.1682277E-03 Delta_et -0.1628922E-02 Pxc 0.4376695E+01 Qxc -0.1288981E+02 3,+3 53 3 +1 -2.225556 -0.423007 1.440617 Rho 0.2064091E-01 |GRAD(Rho)| 0.5250534E-16 GRAD(Rho)x -0.3526237E-17 GRAD(Rho)y -0.2095172E-17 GRAD(Rho)z 0.5234489E-16 Laplacian 0.7651489E-01 (-1/4)Del**2(Rho)) -0.1912872E-01 Diamond 0.7268975E-02 Metallicity 0.1398777E+01 Ellipticity -0.2784768E+01 Gb(Abramov) 0.1721195E-01 Vb(Abramov) -0.1529518E-01 Hb(Abramov) 0.1916771E-02 Ex_ueg -0.4181737E-02 Ec_ueg -0.8718498E-03 Delta_ex -0.4464011E-02 Delta_ec 0.1193274E-02 Delta_et -0.1008152E-01 Pxc 0.4796396E+01 Qxc -0.3740978E+01 3,+1 54 3 +1 0.000037 0.003140 3.106342 Rho 0.1275742E-01 |GRAD(Rho)| 0.1480915E-16 GRAD(Rho)x -0.1032050E-16 GRAD(Rho)y 0.1058057E-16 GRAD(Rho)z 0.9218120E-18 Laplacian 0.6392676E-01 (-1/4)Del**2(Rho)) -0.1598169E-01 Diamond 0.2724244E-02 Metallicity 0.7508195E+00 Ellipticity -0.1250359E+01 Gb(Abramov) 0.1265435E-01 Vb(Abramov) -0.9327017E-02 Hb(Abramov) 0.3327336E-02 Ex_ueg -0.2201586E-02 Ec_ueg -0.4946463E-03 Delta_ex -0.3177111E-02 Delta_ec 0.8004212E-03 Delta_et -0.6113868E-02 Pxc 0.4450830E+01 Qxc -0.3969299E+01 3,+1 55 3 +1 -2.277303 0.488965 1.374771 Rho 0.1972078E-01 |GRAD(Rho)| 0.3095560E-14 GRAD(Rho)x -0.6278962E-15 GRAD(Rho)y -0.3239589E-15 GRAD(Rho)z 0.3013849E-14 Laplacian 0.7334210E-01 (-1/4)Del**2(Rho)) -0.1833553E-01 Diamond 0.7263455E-02 Metallicity 0.1352488E+01 Ellipticity -0.4157742E+01 Gb(Abramov) 0.1635678E-01 Vb(Abramov) -0.1437803E-01 Hb(Abramov) 0.1978746E-02 Ex_ueg -0.3935053E-02 Ec_ueg -0.8267757E-03 Delta_ex -0.4334429E-02 Delta_ec 0.1335266E-02 Delta_et -0.1107670E-01 Pxc 0.4759517E+01 Qxc -0.3246115E+01 3,+1 56 3 -1 -2.710620 -0.703176 2.460021 Rho 0.1607430E+00 |GRAD(Rho)| 0.3973139E-13 GRAD(Rho)x -0.3627044E-13 GRAD(Rho)y 0.4155069E-14 GRAD(Rho)z -0.1567717E-13 Laplacian 0.6157095E+00 (-1/4)Del**2(Rho)) -0.1539274E+00 Diamond 0.1346327E+01 Metallicity 0.5318521E+01 Ellipticity 0.4315814E-01 Gb(Abramov) 0.2390626E+00 Vb(Abramov) -0.3241978E+00 Hb(Abramov) -0.8513520E-01 Ex_ueg -0.6454975E-01 Ec_ueg -0.9134732E-02 Delta_ex -0.6717431E-01 Delta_ec 0.1519913E-01 Delta_et -0.2038087E+00 Pxc 0.7066409E+01 Qxc -0.4419617E+01 3,-1 57 3 +1 -0.540395 0.823077 1.465709 Rho 0.5270422E-02 |GRAD(Rho)| 0.5743291E-16 GRAD(Rho)x 0.2548264E-16 GRAD(Rho)y 0.4386578E-16 GRAD(Rho)z -0.2692521E-16 Laplacian 0.2004106E-01 (-1/4)Del**2(Rho)) -0.5010266E-02 Diamond 0.2997103E-03 Metallicity 0.5488260E+00 Ellipticity -0.1374365E+01 Gb(Abramov) 0.3798471E-02 Vb(Abramov) -0.2586677E-02 Hb(Abramov) 0.1211795E-02 Ex_ueg -0.6774006E-03 Ec_ueg -0.1585687E-03 Delta_ex -0.8318371E-03 Delta_ec 0.3189836E-03 Delta_et -0.1885356E-02 Pxc 0.4271970E+01 Qxc -0.2607774E+01 3,+1 58 3 +1 -2.846283 0.185669 0.086821 Rho 0.2906770E-01 |GRAD(Rho)| 0.5135947E-15 GRAD(Rho)x -0.5133404E-17 GRAD(Rho)y -0.3293712E-15 GRAD(Rho)z 0.3940402E-15 Laplacian 0.1152926E+00 (-1/4)Del**2(Rho)) -0.2882314E-01 Diamond 0.1783845E-01 Metallicity 0.1642466E+01 Ellipticity -0.3561816E+01 Gb(Abramov) 0.2710559E-01 Vb(Abramov) -0.2538805E-01 Hb(Abramov) 0.1717544E-02 Ex_ueg -0.6600840E-02 Ec_ueg -0.1295619E-02 Delta_ex -0.7402629E-02 Delta_ec 0.1842155E-02 Delta_et -0.1687717E-01 Pxc 0.5094739E+01 Qxc -0.4018461E+01 3,+1 59 3 -1 -2.357751 -2.322551 0.146576 Rho 0.1398135E+00 |GRAD(Rho)| 0.1183911E-15 GRAD(Rho)x 0.1181374E-15 GRAD(Rho)y 0.4567202E-17 GRAD(Rho)z 0.6257879E-17 Laplacian 0.5809907E+00 (-1/4)Del**2(Rho)) -0.1452477E+00 Diamond 0.1088249E+01 Metallicity 0.4467104E+01 Ellipticity 0.5660888E-02 Gb(Abramov) 0.2049712E+00 Vb(Abramov) -0.2646947E+00 Hb(Abramov) -0.5972352E-01 Ex_ueg -0.5359415E-01 Ec_ueg -0.7794658E-02 Delta_ex -0.6139688E-01 Delta_ec 0.1512019E-01 Delta_et -0.1994905E+00 Pxc 0.6875754E+01 Qxc -0.4060589E+01 3,-1 60 3 -1 -3.029631 -1.699880 -0.996074 Rho 0.2228101E+00 |GRAD(Rho)| 0.1129811E-15 GRAD(Rho)x 0.2139944E-16 GRAD(Rho)y -0.7604281E-16 GRAD(Rho)z -0.8077306E-16 Laplacian 0.8706439E+00 (-1/4)Del**2(Rho)) -0.2176610E+00 Diamond 0.2785230E+01 Metallicity 0.6481328E+01 Ellipticity 0.7259512E-02 Gb(Abramov) 0.3802293E+00 Vb(Abramov) -0.5427977E+00 Hb(Abramov) -0.1625684E+00 Ex_ueg -0.9976193E-01 Ec_ueg -0.1325892E-01 Delta_ex -0.1029981E+00 Delta_ec 0.1933346E-01 Delta_et -0.2656435E+00 Pxc 0.7524135E+01 Qxc -0.5327452E+01 3,-1 61 3 -1 -2.342739 -0.842925 0.121273 Rho 0.5871385E-01 |GRAD(Rho)| 0.1338467E-15 GRAD(Rho)x -0.7324633E-16 GRAD(Rho)y -0.1100779E-15 GRAD(Rho)z -0.2080313E-16 Laplacian 0.2251484E+00 (-1/4)Del**2(Rho)) -0.5628711E-01 Diamond 0.1411278E+00 Metallicity 0.2714637E+01 Ellipticity 0.2162445E-01 Gb(Abramov) 0.6299125E-01 Vb(Abramov) -0.6969540E-01 Hb(Abramov) -0.6704143E-02 Ex_ueg -0.1685411E-01 Ec_ueg -0.2901920E-02 Delta_ex -0.1927202E-01 Delta_ec 0.6646597E-02 Delta_et -0.7302565E-01 Pxc 0.5807916E+01 Qxc -0.2899531E+01 3,-1 62 3 -1 -3.154465 -1.501514 1.059600 Rho 0.8628482E-01 |GRAD(Rho)| 0.4594035E-16 GRAD(Rho)x -0.1449144E-16 GRAD(Rho)y 0.2169251E-17 GRAD(Rho)z -0.4354088E-16 Laplacian 0.3465858E+00 (-1/4)Del**2(Rho)) -0.8664644E-01 Diamond 0.3571363E+00 Metallicity 0.3349858E+01 Ellipticity 0.2114745E-01 Gb(Abramov) 0.1061398E+00 Vb(Abramov) -0.1256332E+00 Hb(Abramov) -0.1949340E-01 Ex_ueg -0.2815989E-01 Ec_ueg -0.4502019E-02 Delta_ex -0.3257226E-01 Delta_ec 0.9844720E-02 Delta_et -0.1184841E+00 Pxc 0.6254946E+01 Qxc -0.3308602E+01 3,-1 63 3 +1 -1.288746 -2.023869 1.711728 Rho 0.4788264E-02 |GRAD(Rho)| 0.1240581E-14 GRAD(Rho)x -0.1120650E-14 GRAD(Rho)y 0.4839201E-15 GRAD(Rho)z 0.2213742E-15 Laplacian 0.1937291E-01 (-1/4)Del**2(Rho)) -0.4843226E-02 Diamond 0.4549921E-03 Metallicity 0.4838549E+00 Ellipticity -0.4706650E+01 Gb(Abramov) 0.3619387E-02 Vb(Abramov) -0.2395548E-02 Hb(Abramov) 0.1223839E-02 Ex_ueg -0.5960588E-03 Ec_ueg -0.1378123E-03 Delta_ex -0.9834924E-03 Delta_ec 0.6605148E-03 Delta_et -0.3520317E-02 Pxc 0.4325149E+01 Qxc -0.1488979E+01 3,+1 64 3 +1 -0.882117 -1.525600 0.158131 Rho 0.9171198E-02 |GRAD(Rho)| 0.7751161E-13 GRAD(Rho)x 0.3813185E-13 GRAD(Rho)y 0.6662264E-13 GRAD(Rho)z -0.1074405E-13 Laplacian 0.3719972E-01 (-1/4)Del**2(Rho)) -0.9299931E-02 Diamond 0.1045681E-02 Metallicity 0.7443609E+00 Ellipticity -0.1386519E+01 Gb(Abramov) 0.7353705E-02 Vb(Abramov) -0.5407479E-02 Hb(Abramov) 0.1946226E-02 Ex_ueg -0.1417816E-02 Ec_ueg -0.3306090E-03 Delta_ex -0.1710421E-02 Delta_ec 0.4931435E-03 Delta_et -0.3450809E-02 Pxc 0.4288498E+01 Qxc -0.3468405E+01 3,+1 65 3 -1 -2.365272 0.843750 0.119534 Rho 0.4779342E-01 |GRAD(Rho)| 0.7882945E-14 GRAD(Rho)x -0.5361829E-14 GRAD(Rho)y 0.5612153E-14 GRAD(Rho)z -0.1376714E-14 Laplacian 0.1849810E+00 (-1/4)Del**2(Rho)) -0.4624525E-01 Diamond 0.8967714E-01 Metallicity 0.2344766E+01 Ellipticity 0.2159243E-01 Gb(Abramov) 0.4890256E-01 Vb(Abramov) -0.5155986E-01 Hb(Abramov) -0.2657301E-02 Ex_ueg -0.1280981E-01 Ec_ueg -0.2293270E-02 Delta_ex -0.1512249E-01 Delta_ec 0.5634992E-02 Delta_et -0.5875124E-01 Pxc 0.5585825E+01 Qxc -0.2683675E+01 3,-1 66 3 +1 -1.347367 2.006405 1.729276 Rho 0.4860205E-02 |GRAD(Rho)| 0.3940105E-13 GRAD(Rho)x 0.3853062E-13 GRAD(Rho)y -0.8206578E-14 GRAD(Rho)z 0.6973312E-15 Laplacian 0.1976599E-01 (-1/4)Del**2(Rho)) -0.4941497E-02 Diamond 0.4589536E-03 Metallicity 0.4861672E+00 Ellipticity -0.3362439E+01 Gb(Abramov) 0.3694730E-02 Vb(Abramov) -0.2447964E-02 Hb(Abramov) 0.1246767E-02 Ex_ueg -0.6080293E-03 Ec_ueg -0.1409018E-03 Delta_ex -0.9920995E-03 Delta_ec 0.6486695E-03 Delta_et -0.3482292E-02 Pxc 0.4315269E+01 Qxc -0.1529438E+01 3,+1 67 3 -1 -2.718872 0.715656 2.471079 Rho 0.1659086E+00 |GRAD(Rho)| 0.1925337E-15 GRAD(Rho)x -0.3793352E-16 GRAD(Rho)y -0.8906721E-16 GRAD(Rho)z 0.1664250E-15 Laplacian 0.6367425E+00 (-1/4)Del**2(Rho)) -0.1591856E+00 Diamond 0.1444445E+01 Metallicity 0.5421224E+01 Ellipticity 0.4596186E-01 Gb(Abramov) 0.2499539E+00 Vb(Abramov) -0.3407222E+00 Hb(Abramov) -0.9076828E-01 Ex_ueg -0.6733024E-01 Ec_ueg -0.9469551E-02 Delta_ex -0.7000294E-01 Delta_ec 0.1556384E-01 Delta_et -0.2094260E+00 Pxc 0.7110183E+01 Qxc -0.4497793E+01 3,-1 68 3 +3 -0.943621 1.502537 1.310694 Rho 0.3729514E-02 |GRAD(Rho)| 0.3508577E-17 GRAD(Rho)x 0.5344027E-18 GRAD(Rho)y -0.4494057E-19 GRAD(Rho)z 0.3467348E-17 Laplacian 0.1522043E-01 (-1/4)Del**2(Rho)) -0.3805108E-02 Diamond 0.9742676E-04 Metallicity 0.4060753E+00 Ellipticity -0.2437162E+00 Gb(Abramov) 0.2794266E-02 Vb(Abramov) -0.1783423E-02 Hb(Abramov) 0.1010843E-02 Ex_ueg -0.4271575E-03 Ec_ueg -0.9265512E-04 Delta_ex -0.5211272E-03 Delta_ec 0.1312839E-03 Delta_et -0.7965251E-03 Pxc 0.4610188E+01 Qxc -0.3969468E+01 3,+3 69 3 +3 -0.028692 -0.000393 1.733577 Rho 0.3185640E-02 |GRAD(Rho)| 0.6820211E-17 GRAD(Rho)x -0.1709362E-17 GRAD(Rho)y 0.1852763E-17 GRAD(Rho)z 0.6337242E-17 Laplacian 0.1226292E-01 (-1/4)Del**2(Rho)) -0.3065730E-02 Diamond 0.5667117E-04 Metallicity 0.3875673E+00 Ellipticity -0.1699008E+00 Gb(Abramov) 0.2241849E-02 Vb(Abramov) -0.1417969E-02 Hb(Abramov) 0.8238806E-03 Ex_ueg -0.3461896E-03 Ec_ueg -0.6968906E-04 Delta_ex -0.3921264E-03 Delta_ec 0.8537002E-04 Delta_et -0.5294816E-03 Pxc 0.4967631E+01 Qxc -0.4593256E+01 3,+3 70 3 +3 -0.919227 -1.531567 1.315951 Rho 0.3788509E-02 |GRAD(Rho)| 0.5468904E-17 GRAD(Rho)x -0.2385813E-17 GRAD(Rho)y -0.3929460E-17 GRAD(Rho)z -0.2962456E-17 Laplacian 0.1548919E-01 (-1/4)Del**2(Rho)) -0.3872298E-02 Diamond 0.1036166E-03 Metallicity 0.4096047E+00 Ellipticity -0.1830746E+00 Gb(Abramov) 0.2845884E-02 Vb(Abramov) -0.1819470E-02 Hb(Abramov) 0.1026414E-02 Ex_ueg -0.4361905E-03 Ec_ueg -0.9515584E-04 Delta_ex -0.5355867E-03 Delta_ec 0.1392158E-03 Delta_et -0.8393722E-03 Pxc 0.4583959E+01 Qxc -0.3847168E+01 3,+3 71 3 +1 1.743995 -1.719368 1.198310 Rho 0.2141544E-01 |GRAD(Rho)| 0.2598176E-16 GRAD(Rho)x 0.2370178E-16 GRAD(Rho)y -0.9689225E-17 GRAD(Rho)z 0.4404088E-17 Laplacian 0.8283975E-01 (-1/4)Del**2(Rho)) -0.2070994E-01 Diamond 0.9910388E-02 Metallicity 0.1373787E+01 Ellipticity -0.7760857E+01 Gb(Abramov) 0.1854847E-01 Vb(Abramov) -0.1638699E-01 Hb(Abramov) 0.2161472E-02 Ex_ueg -0.4392257E-02 Ec_ueg -0.9099883E-03 Delta_ex -0.5098608E-02 Delta_ec 0.1680679E-02 Delta_et -0.1418687E-01 Pxc 0.4826718E+01 Qxc -0.3033659E+01 3,+1 72 3 +1 -0.526311 -0.840796 1.461461 Rho 0.5350465E-02 |GRAD(Rho)| 0.8178399E-17 GRAD(Rho)x -0.8487094E-18 GRAD(Rho)y 0.1448282E-17 GRAD(Rho)z 0.8004272E-17 Laplacian 0.2033780E-01 (-1/4)Del**2(Rho)) -0.5084450E-02 Diamond 0.3100708E-03 Metallicity 0.5545769E+00 Ellipticity -0.1378904E+01 Gb(Abramov) 0.3859586E-02 Vb(Abramov) -0.2634723E-02 Hb(Abramov) 0.1224864E-02 Ex_ueg -0.6911524E-03 Ec_ueg -0.1620258E-03 Delta_ex -0.8468661E-03 Delta_ec 0.3231893E-03 Delta_et -0.1918462E-02 Pxc 0.4265693E+01 Qxc -0.2620341E+01 3,+1 73 3 -1 -1.925362 -0.009376 1.589950 Rho 0.2313127E-01 |GRAD(Rho)| 0.2329300E-12 GRAD(Rho)x 0.1557214E-12 GRAD(Rho)y -0.1704748E-12 GRAD(Rho)z -0.3074975E-13 Laplacian 0.8926938E-01 (-1/4)Del**2(Rho)) -0.2231735E-01 Diamond 0.1486541E-01 Metallicity 0.1449583E+01 Ellipticity 0.1181910E+00 Gb(Abramov) 0.2027004E-01 Vb(Abramov) -0.1822273E-01 Hb(Abramov) 0.2047306E-02 Ex_ueg -0.4867633E-02 Ec_ueg -0.9950948E-03 Delta_ex -0.5965206E-02 Delta_ec 0.2455507E-02 Delta_et -0.2099716E-01 Pxc 0.4891627E+01 Qxc -0.2429317E+01 3,-1 74 3 -1 -1.426173 -0.666909 3.019191 Rho 0.1218019E+00 |GRAD(Rho)| 0.1267321E-15 GRAD(Rho)x -0.9595189E-17 GRAD(Rho)y -0.9599255E-16 GRAD(Rho)z 0.8218507E-16 Laplacian 0.5077149E+00 (-1/4)Del**2(Rho)) -0.1269287E+00 Diamond 0.7934547E+00 Metallicity 0.4062092E+01 Ellipticity 0.1235196E-01 Gb(Abramov) 0.1705518E+00 Vb(Abramov) -0.2141750E+00 Hb(Abramov) -0.4362312E-01 Ex_ueg -0.4459200E-01 Ec_ueg -0.6663699E-02 Delta_ex -0.5173904E-01 Delta_ec 0.1336557E-01 Delta_et -0.1719297E+00 Pxc 0.6691778E+01 Qxc -0.3871070E+01 3,-1 75 3 -1 -1.426404 0.679072 3.021813 Rho 0.1247303E+00 |GRAD(Rho)| 0.6942483E-14 GRAD(Rho)x -0.2393552E-14 GRAD(Rho)y -0.3749551E-14 GRAD(Rho)z -0.5330089E-14 Laplacian 0.5179545E+00 (-1/4)Del**2(Rho)) -0.1294886E+00 Diamond 0.8325065E+00 Metallicity 0.4142619E+01 Ellipticity 0.1449551E-01 Gb(Abramov) 0.1757294E+00 Vb(Abramov) -0.2219702E+00 Hb(Abramov) -0.4624080E-01 Ex_ueg -0.4602719E-01 Ec_ueg -0.6846106E-02 Delta_ex -0.5307930E-01 Delta_ec 0.1354950E-01 Delta_et -0.1749751E+00 Pxc 0.6723121E+01 Qxc -0.3917436E+01 3,-1 76 3 -1 -0.830238 -3.203232 0.146686 Rho 0.1355983E+00 |GRAD(Rho)| 0.3513474E-15 GRAD(Rho)x 0.3210323E-15 GRAD(Rho)y 0.1069904E-15 GRAD(Rho)z -0.9453227E-16 Laplacian 0.5623506E+00 (-1/4)Del**2(Rho)) -0.1405876E+00 Diamond 0.1016939E+01 Metallicity 0.4385607E+01 Ellipticity 0.3260390E-02 Gb(Abramov) 0.1964855E+00 Vb(Abramov) -0.2523833E+00 Hb(Abramov) -0.5589781E-01 Ex_ueg -0.5145063E-01 Ec_ueg -0.7528072E-02 Delta_ex -0.5900606E-01 Delta_ec 0.1477708E-01 Delta_et -0.1941057E+00 Pxc 0.6834502E+01 Qxc -0.3993079E+01 3,-1 77 3 -1 -0.843135 3.200595 0.161980 Rho 0.1368941E+00 |GRAD(Rho)| 0.9781808E-14 GRAD(Rho)x 0.2125687E-14 GRAD(Rho)y 0.9547349E-14 GRAD(Rho)z -0.1155251E-15 Laplacian 0.5641786E+00 (-1/4)Del**2(Rho)) -0.1410447E+00 Diamond 0.1031331E+01 Metallicity 0.4441241E+01 Ellipticity 0.5534168E-02 Gb(Abramov) 0.1984320E+00 Vb(Abramov) -0.2558193E+00 Hb(Abramov) -0.5738734E-01 Ex_ueg -0.5210723E-01 Ec_ueg -0.7609901E-02 Delta_ex -0.5932717E-01 Delta_ec 0.1477841E-01 Delta_et -0.1943881E+00 Pxc 0.6847294E+01 Qxc -0.4014449E+01 3,-1 78 3 -1 -0.785689 -0.012406 -0.065663 Rho 0.1600054E+00 |GRAD(Rho)| 0.1822164E-12 GRAD(Rho)x 0.1627865E-12 GRAD(Rho)y -0.1634635E-13 GRAD(Rho)z -0.8022576E-13 Laplacian 0.3735702E+00 (-1/4)Del**2(Rho)) -0.9339255E-01 Diamond 0.8377068E+00 Metallicity 0.8698917E+01 Ellipticity 0.3992299E-02 Gb(Abramov) 0.1976640E+00 Vb(Abramov) -0.3019355E+00 Hb(Abramov) -0.1042715E+00 Ex_ueg -0.6415509E-01 Ec_ueg -0.9087047E-02 Delta_ex -0.4094186E-01 Delta_ec 0.9646221E-02 Delta_et -0.1303320E+00 Pxc 0.7060059E+01 Qxc -0.4244342E+01 3,-1 79 3 +1 1.688856 -2.904346 1.253472 Rho 0.1190114E-01 |GRAD(Rho)| 0.1540551E-13 GRAD(Rho)x -0.8675173E-14 GRAD(Rho)y 0.2517739E-15 GRAD(Rho)z 0.1272823E-13 Laplacian 0.5540675E-01 (-1/4)Del**2(Rho)) -0.1385169E-01 Diamond 0.1899531E-02 Metallicity 0.7715511E+00 Ellipticity -0.1198452E+01 Gb(Abramov) 0.1101567E-01 Vb(Abramov) -0.8179657E-02 Hb(Abramov) 0.2836015E-02 Ex_ueg -0.2006795E-02 Ec_ueg -0.4550071E-03 Delta_ex -0.2631187E-02 Delta_ec 0.5649836E-03 Delta_et -0.4346883E-02 Pxc 0.4410470E+01 Qxc -0.4657104E+01 3,+1 80 3 -1 -0.043261 -4.530139 0.032570 Rho 0.2190471E+00 |GRAD(Rho)| 0.4775219E-15 GRAD(Rho)x 0.6919920E-16 GRAD(Rho)y 0.4716279E-15 GRAD(Rho)z -0.2838577E-16 Laplacian 0.8220592E+00 (-1/4)Del**2(Rho)) -0.2055148E+00 Diamond 0.2604885E+01 Metallicity 0.6672254E+01 Ellipticity 0.1956634E-01 Gb(Abramov) 0.3655510E+00 Vb(Abramov) -0.5255872E+00 Hb(Abramov) -0.1600362E+00 Ex_ueg -0.9752180E-01 Ec_ueg -0.1300274E-01 Delta_ex -0.9699262E-01 Delta_ec 0.1864938E-01 Delta_et -0.2572486E+00 Pxc 0.7500098E+01 Qxc -0.5200850E+01 3,-1 81 3 -1 0.122398 1.564256 3.015107 Rho 0.1395623E+00 |GRAD(Rho)| 0.1096463E-12 GRAD(Rho)x -0.8287557E-13 GRAD(Rho)y 0.7160411E-13 GRAD(Rho)z -0.5177042E-14 Laplacian 0.5830019E+00 (-1/4)Del**2(Rho)) -0.1457505E+00 Diamond 0.1083020E+01 Metallicity 0.4438368E+01 Ellipticity 0.1405927E-01 Gb(Abramov) 0.2049827E+00 Vb(Abramov) -0.2642149E+00 Hb(Abramov) -0.5923223E-01 Ex_ueg -0.5346577E-01 Ec_ueg -0.7778736E-02 Delta_ex -0.6150968E-01 Delta_ec 0.1504917E-01 Delta_et -0.1982314E+00 Pxc 0.6873324E+01 Qxc -0.4087247E+01 3,-1 82 3 +1 0.681019 -2.227405 1.358448 Rho 0.2261105E-01 |GRAD(Rho)| 0.5769870E-12 GRAD(Rho)x -0.7871874E-13 GRAD(Rho)y -0.5689633E-12 GRAD(Rho)z 0.5475457E-13 Laplacian 0.8378644E-01 (-1/4)Del**2(Rho)) -0.2094661E-01 Diamond 0.9627948E-02 Metallicity 0.1486987E+01 Ellipticity -0.4188592E+01 Gb(Abramov) 0.1915563E-01 Vb(Abramov) -0.1736465E-01 Hb(Abramov) 0.1790979E-02 Ex_ueg -0.4722218E-02 Ec_ueg -0.9692031E-03 Delta_ex -0.5084025E-02 Delta_ec 0.1440439E-02 Delta_et -0.1239853E-01 Pxc 0.4872269E+01 Qxc -0.3529498E+01 3,+1 83 3 -1 0.278445 -3.486484 1.051434 Rho 0.9015907E-01 |GRAD(Rho)| 0.6672850E-15 GRAD(Rho)x 0.2353727E-15 GRAD(Rho)y 0.5972472E-15 GRAD(Rho)z 0.1821121E-15 Laplacian 0.3646589E+00 (-1/4)Del**2(Rho)) -0.9116471E-01 Diamond 0.3959414E+00 Metallicity 0.3425643E+01 Ellipticity 0.2038298E-01 Gb(Abramov) 0.1128261E+00 Vb(Abramov) -0.1344875E+00 Hb(Abramov) -0.2166139E-01 Ex_ueg -0.2985825E-01 Ec_ueg -0.4732885E-02 Delta_ex -0.3461211E-01 Delta_ec 0.1025031E-01 Delta_et -0.1245048E+00 Pxc 0.6308678E+01 Qxc -0.3376688E+01 3,-1 84 3 +1 1.688241 2.899550 1.247415 Rho 0.1190233E-01 |GRAD(Rho)| 0.2580356E-16 GRAD(Rho)x 0.2815195E-17 GRAD(Rho)y 0.1465819E-16 GRAD(Rho)z -0.2104841E-16 Laplacian 0.5542689E-01 (-1/4)Del**2(Rho)) -0.1385672E-01 Diamond 0.1903381E-02 Metallicity 0.7713992E+00 Ellipticity -0.1199775E+01 Gb(Abramov) 0.1101933E-01 Vb(Abramov) -0.8181929E-02 Hb(Abramov) 0.2837397E-02 Ex_ueg -0.2007063E-02 Ec_ueg -0.4550620E-03 Delta_ex -0.2633062E-02 Delta_ec 0.5667005E-03 Delta_et -0.4358706E-02 Pxc 0.4410526E+01 Qxc -0.4646303E+01 3,+1 85 3 -1 0.440850 -2.441605 0.137908 Rho 0.5572557E-01 |GRAD(Rho)| 0.1914556E-13 GRAD(Rho)x -0.1182272E-14 GRAD(Rho)y -0.1524523E-13 GRAD(Rho)z 0.1152118E-13 Laplacian 0.2120768E+00 (-1/4)Del**2(Rho)) -0.5301919E-01 Diamond 0.1237612E+00 Metallicity 0.2641664E+01 Ellipticity 0.1868921E-01 Gb(Abramov) 0.5868928E-01 Vb(Abramov) -0.6435936E-01 Hb(Abramov) -0.5670083E-02 Ex_ueg -0.1572019E-01 Ec_ueg -0.2733723E-02 Delta_ex -0.1791105E-01 Delta_ec 0.6259319E-02 Delta_et -0.6786055E-01 Pxc 0.5750467E+01 Qxc -0.2861501E+01 3,-1 86 3 +1 1.771935 -0.001494 0.190597 Rho 0.8201913E-02 |GRAD(Rho)| 0.1683421E-16 GRAD(Rho)x 0.1424140E-16 GRAD(Rho)y 0.6237013E-17 GRAD(Rho)z 0.6455455E-17 Laplacian 0.3274694E-01 (-1/4)Del**2(Rho)) -0.8186736E-02 Diamond 0.8191071E-03 Metallicity 0.7019416E+00 Ellipticity -0.1396945E+01 Gb(Abramov) 0.6415592E-02 Vb(Abramov) -0.4644449E-02 Hb(Abramov) 0.1771144E-02 Ex_ueg -0.1221627E-02 Ec_ueg -0.2872039E-03 Delta_ex -0.1477032E-02 Delta_ec 0.4587081E-03 Delta_et -0.3098941E-02 Pxc 0.4253517E+01 Qxc -0.3219982E+01 3,+1 87 3 -1 0.368631 0.661948 -0.045193 Rho 0.1601945E+00 |GRAD(Rho)| 0.1631029E-14 GRAD(Rho)x -0.6262352E-15 GRAD(Rho)y -0.1335737E-14 GRAD(Rho)z -0.6956241E-15 Laplacian 0.3714057E+00 (-1/4)Del**2(Rho)) -0.9285144E-01 Diamond 0.8364901E+00 Metallicity 0.8766858E+01 Ellipticity 0.2900550E-02 Gb(Abramov) 0.1975702E+00 Vb(Abramov) -0.3022889E+00 Hb(Abramov) -0.1047187E+00 Ex_ueg -0.6425623E-01 Ec_ueg -0.9099272E-02 Delta_ex -0.4073889E-01 Delta_ec 0.9627495E-02 Delta_et -0.1301980E+00 Pxc 0.7061690E+01 Qxc -0.4231515E+01 3,-1 88 3 -1 0.000914 -0.003511 -1.211079 Rho 0.2065940E+00 |GRAD(Rho)| 0.2246711E-12 GRAD(Rho)x -0.1076526E-13 GRAD(Rho)y 0.2029843E-14 GRAD(Rho)z 0.2244038E-12 Laplacian 0.6005881E+00 (-1/4)Del**2(Rho)) -0.1501470E+00 Diamond 0.1724302E+01 Metallicity 0.8283857E+01 Ellipticity 0.1183136E-02 Gb(Abramov) 0.3073974E+00 Vb(Abramov) -0.4646478E+00 Hb(Abramov) -0.1572504E+00 Ex_ueg -0.9020044E-01 Ec_ueg -0.1216050E-01 Delta_ex -0.6948021E-01 Delta_ec 0.1327705E-01 Delta_et -0.1803642E+00 Pxc 0.7417494E+01 Qxc -0.5233108E+01 3,-1 89 3 -1 0.374043 -0.673494 -0.048635 Rho 0.1596883E+00 |GRAD(Rho)| 0.9543149E-13 GRAD(Rho)x -0.4338890E-13 GRAD(Rho)y 0.7488801E-13 GRAD(Rho)z -0.4020395E-13 Laplacian 0.3698420E+00 (-1/4)Del**2(Rho)) -0.9246050E-01 Diamond 0.8291840E+00 Metallicity 0.8757608E+01 Ellipticity 0.2708288E-02 Gb(Abramov) 0.1965958E+00 Vb(Abramov) -0.3007311E+00 Hb(Abramov) -0.1041353E+00 Ex_ueg -0.6398565E-01 Ec_ueg -0.9066562E-02 Delta_ex -0.4053007E-01 Delta_ec 0.9584299E-02 Delta_et -0.1295325E+00 Pxc 0.7057322E+01 Qxc -0.4228798E+01 3,-1 90 3 +1 0.969544 -0.007965 1.474945 Rho 0.5368304E-02 |GRAD(Rho)| 0.6997955E-14 GRAD(Rho)x -0.5278158E-15 GRAD(Rho)y 0.6514042E-14 GRAD(Rho)z -0.2502006E-14 Laplacian 0.2037064E-01 (-1/4)Del**2(Rho)) -0.5092659E-02 Diamond 0.3043149E-03 Metallicity 0.5567630E+00 Ellipticity -0.1358286E+01 Gb(Abramov) 0.3867673E-02 Vb(Abramov) -0.2642688E-02 Hb(Abramov) 0.1224986E-02 Ex_ueg -0.6942265E-03 Ec_ueg -0.1627967E-03 Delta_ex -0.8424315E-03 Delta_ec 0.3121631E-03 Delta_et -0.1863858E-02 Pxc 0.4264377E+01 Qxc -0.2698690E+01 3,+1 91 3 +1 0.677191 2.221102 1.359436 Rho 0.2267835E-01 |GRAD(Rho)| 0.4129084E-16 GRAD(Rho)x 0.6698296E-17 GRAD(Rho)y -0.3552728E-16 GRAD(Rho)z -0.1994689E-16 Laplacian 0.8423371E-01 (-1/4)Del**2(Rho)) -0.2105843E-01 Diamond 0.9732357E-02 Metallicity 0.1486437E+01 Ellipticity -0.4195658E+01 Gb(Abramov) 0.1925595E-01 Vb(Abramov) -0.1745348E-01 Hb(Abramov) 0.1802472E-02 Ex_ueg -0.4740969E-02 Ec_ueg -0.9725485E-03 Delta_ex -0.5116842E-02 Delta_ec 0.1451081E-02 Delta_et -0.1249853E-01 Pxc 0.4874789E+01 Qxc -0.3526228E+01 3,+1 92 3 -1 0.930236 1.629871 1.600873 Rho 0.2740373E-01 |GRAD(Rho)| 0.1633157E-16 GRAD(Rho)x 0.8162115E-17 GRAD(Rho)y 0.3415171E-17 GRAD(Rho)z 0.1372723E-16 Laplacian 0.9924698E-01 (-1/4)Del**2(Rho)) -0.2481175E-01 Diamond 0.2028310E-01 Metallicity 0.1729466E+01 Ellipticity 0.6834897E-01 Gb(Abramov) 0.2369301E-01 Vb(Abramov) -0.2257427E-01 Hb(Abramov) 0.1118739E-02 Ex_ueg -0.6101893E-02 Ec_ueg -0.1210483E-02 Delta_ex -0.6859949E-02 Delta_ec 0.2636917E-02 Delta_et -0.2364506E-01 Pxc 0.5040873E+01 Qxc -0.2601504E+01 3,-1 93 3 -1 0.428469 2.432117 0.144152 Rho 0.5519144E-01 |GRAD(Rho)| 0.2221728E-14 GRAD(Rho)x -0.4423051E-15 GRAD(Rho)y 0.2175990E-14 GRAD(Rho)z 0.7425133E-16 Laplacian 0.2099236E+00 (-1/4)Del**2(Rho)) -0.5248090E-01 Diamond 0.1209455E+00 Metallicity 0.2626262E+01 Ellipticity 0.1881123E-01 Gb(Abramov) 0.5795870E-01 Vb(Abramov) -0.6343650E-01 Hb(Abramov) -0.5477800E-02 Ex_ueg -0.1551960E-01 Ec_ueg -0.2703785E-02 Delta_ex -0.1768717E-01 Delta_ec 0.6198562E-02 Delta_et -0.6703726E-01 Pxc 0.5739956E+01 Qxc -0.2853431E+01 3,-1 94 3 +3 1.538246 -2.627596 1.111446 Rho 0.1144788E-01 |GRAD(Rho)| 0.9607461E-17 GRAD(Rho)x 0.3975739E-17 GRAD(Rho)y -0.2004928E-17 GRAD(Rho)z -0.8513346E-17 Laplacian 0.5201231E-01 (-1/4)Del**2(Rho)) -0.1300308E-01 Diamond 0.1057674E-02 Metallicity 0.7703984E+00 Ellipticity -0.5715510E+00 Gb(Abramov) 0.1033831E-01 Vb(Abramov) -0.7673543E-02 Hb(Abramov) 0.2664768E-02 Ex_ueg -0.1905541E-02 Ec_ueg -0.4341415E-03 Delta_ex -0.2249374E-02 Delta_ec 0.1827927E-03 Delta_et -0.1742481E-02 Pxc 0.4389217E+01 Qxc -0.1230560E+02 3,+3 95 3 -1 1.152221 -3.565869 -0.054406 Rho 0.1360156E+00 |GRAD(Rho)| 0.3938634E-15 GRAD(Rho)x -0.3894725E-15 GRAD(Rho)y 0.5861595E-16 GRAD(Rho)z -0.1924247E-17 Laplacian 0.5208259E+00 (-1/4)Del**2(Rho)) -0.1302065E+00 Diamond 0.9497880E+00 Metallicity 0.4759577E+01 Ellipticity 0.4355746E-01 Gb(Abramov) 0.1900923E+00 Vb(Abramov) -0.2499781E+00 Hb(Abramov) -0.5988581E-01 Ex_ueg -0.5166185E-01 Ec_ueg -0.7554413E-02 Delta_ex -0.5474023E-01 Delta_ec 0.1376616E-01 Delta_et -0.1810927E+00 Pxc 0.6838633E+01 Qxc -0.3976436E+01 3,-1 96 3 +3 1.779255 -0.005092 1.308042 Rho 0.3691505E-02 |GRAD(Rho)| 0.3863272E-11 GRAD(Rho)x -0.3246838E-11 GRAD(Rho)y -0.2176439E-12 GRAD(Rho)z 0.2082196E-11 Laplacian 0.1501616E-01 (-1/4)Del**2(Rho)) -0.3754039E-02 Diamond 0.9298572E-04 Metallicity 0.4046319E+00 Ellipticity -0.2126724E+00 Gb(Abramov) 0.2755860E-02 Vb(Abramov) -0.1757681E-02 Hb(Abramov) 0.9981791E-03 Ex_ueg -0.4213629E-03 Ec_ueg -0.9104495E-04 Delta_ex -0.5102843E-03 Delta_ec 0.1250271E-03 Delta_et -0.7634840E-03 Pxc 0.4628076E+01 Qxc -0.4081388E+01 3,+3 97 3 +1 1.587055 -2.351838 0.095821 Rho 0.2793580E-01 |GRAD(Rho)| 0.1826976E-11 GRAD(Rho)x 0.2211528E-12 GRAD(Rho)y -0.2224989E-12 GRAD(Rho)z 0.1799841E-11 Laplacian 0.1093863E+00 (-1/4)Del**2(Rho)) -0.2734657E-01 Diamond 0.1593451E-01 Metallicity 0.1620263E+01 Ellipticity -0.3406997E+01 Gb(Abramov) 0.2561582E-01 Vb(Abramov) -0.2388507E-01 Hb(Abramov) 0.1730751E-02 Ex_ueg -0.6260369E-02 Ec_ueg -0.1237634E-02 Delta_ex -0.6939834E-02 Delta_ec 0.1733147E-02 Delta_et -0.1573433E-01 Pxc 0.5058338E+01 Qxc -0.4004181E+01 3,+1 98 3 -1 1.299996 0.883562 3.020887 Rho 0.1379047E+00 |GRAD(Rho)| 0.8618074E-13 GRAD(Rho)x -0.1002687E-13 GRAD(Rho)y 0.8558535E-13 GRAD(Rho)z -0.1315335E-14 Laplacian 0.5758853E+00 (-1/4)Del**2(Rho)) -0.1439713E+00 Diamond 0.1056143E+01 Metallicity 0.4404626E+01 Ellipticity 0.1379712E-01 Gb(Abramov) 0.2016708E+00 Vb(Abramov) -0.2593703E+00 Hb(Abramov) -0.5769952E-01 Ex_ueg -0.5262077E-01 Ec_ueg -0.7673795E-02 Delta_ex -0.6060020E-01 Delta_ec 0.1494031E-01 Delta_et -0.1965049E+00 Pxc 0.6857202E+01 Qxc -0.4056153E+01 3,-1 99 3 -1 1.908219 1.604127 0.142612 Rho 0.4436062E-01 |GRAD(Rho)| 0.3383470E-15 GRAD(Rho)x -0.3281291E-15 GRAD(Rho)y -0.7359478E-16 GRAD(Rho)z 0.3733367E-16 Laplacian 0.1704870E+00 (-1/4)Del**2(Rho)) -0.4262175E-01 Diamond 0.7471047E-01 Metallicity 0.2246904E+01 Ellipticity 0.2210339E-01 Gb(Abramov) 0.4437567E-01 Vb(Abramov) -0.4612958E-01 Hb(Abramov) -0.1753913E-02 Ex_ueg -0.1159797E-01 Ec_ueg -0.2105606E-02 Delta_ex -0.1368227E-01 Delta_ec 0.5198209E-02 Delta_et -0.5313396E-01 Pxc 0.5508136E+01 Qxc -0.2632113E+01 3,-1 100 3 +1 1.578962 2.339301 0.093746 Rho 0.2766790E-01 |GRAD(Rho)| 0.1077277E-15 GRAD(Rho)x 0.1009339E-15 GRAD(Rho)y -0.3139108E-16 GRAD(Rho)z -0.2078961E-16 Laplacian 0.1080923E+00 (-1/4)Del**2(Rho)) -0.2702308E-01 Diamond 0.1557273E-01 Metallicity 0.1613536E+01 Ellipticity -0.3419241E+01 Gb(Abramov) 0.2528250E-01 Vb(Abramov) -0.2354192E-01 Hb(Abramov) 0.1740575E-02 Ex_ueg -0.6180447E-02 Ec_ueg -0.1223954E-02 Delta_ex -0.6843106E-02 Delta_ec 0.1718521E-02 Delta_et -0.1556547E-01 Pxc 0.5049573E+01 Qxc -0.3981974E+01 3,+1 101 3 -1 1.281341 2.225302 3.796433 Rho 0.2233332E+00 |GRAD(Rho)| 0.8676281E-13 GRAD(Rho)x -0.1659832E-13 GRAD(Rho)y -0.2985351E-13 GRAD(Rho)z -0.7975619E-13 Laplacian 0.8051947E+00 (-1/4)Del**2(Rho)) -0.2012987E+00 Diamond 0.2629983E+01 Metallicity 0.7035599E+01 Ellipticity 0.1433119E-02 Gb(Abramov) 0.3702419E+00 Vb(Abramov) -0.5391851E+00 Hb(Abramov) -0.1689432E+00 Ex_ueg -0.1000743E+00 Ec_ueg -0.1329460E-01 Delta_ex -0.9558792E-01 Delta_ec 0.1835808E-01 Delta_et -0.2542750E+00 Pxc 0.7527444E+01 Qxc -0.5206858E+01 3,-1 102 3 +3 1.535345 2.617774 1.105087 Rho 0.1142979E-01 |GRAD(Rho)| 0.1704849E-16 GRAD(Rho)x -0.3175612E-17 GRAD(Rho)y -0.1154222E-16 GRAD(Rho)z 0.1213852E-16 Laplacian 0.5188148E-01 (-1/4)Del**2(Rho)) -0.1297037E-01 Diamond 0.1048217E-02 Metallicity 0.7703079E+00 Ellipticity -0.5633342E+00 Gb(Abramov) 0.1031211E-01 Vb(Abramov) -0.7653850E-02 Hb(Abramov) 0.2658260E-02 Ex_ueg -0.1901527E-02 Ec_ueg -0.4333104E-03 Delta_ex -0.2241294E-02 Delta_ec 0.1798774E-03 Delta_et -0.1721614E-02 Pxc 0.4388373E+01 Qxc -0.1246012E+02 3,+3 103 3 -1 1.976463 1.990534 2.451113 Rho 0.1714205E+00 |GRAD(Rho)| 0.1195631E-13 GRAD(Rho)x 0.1776899E-14 GRAD(Rho)y -0.3111464E-14 GRAD(Rho)z -0.1140678E-13 Laplacian 0.6669288E+00 (-1/4)Del**2(Rho)) -0.1667322E+00 Diamond 0.1583446E+01 Metallicity 0.5465607E+01 Ellipticity 0.3529971E-01 Gb(Abramov) 0.2630369E+00 Vb(Abramov) -0.3593416E+00 Hb(Abramov) -0.9630471E-01 Ex_ueg -0.7032917E-01 Ec_ueg -0.9828558E-02 Delta_ex -0.7400658E-01 Delta_ec 0.1631249E-01 Delta_et -0.2207411E+00 Pxc 0.7155594E+01 Qxc -0.4536805E+01 3,-1 104 3 -1 2.901569 1.984692 1.056008 Rho 0.8071779E-01 |GRAD(Rho)| 0.5039141E-14 GRAD(Rho)x 0.1282421E-14 GRAD(Rho)y -0.4077970E-15 GRAD(Rho)z -0.4856135E-14 Laplacian 0.3268794E+00 (-1/4)Del**2(Rho)) -0.8171984E-01 Diamond 0.3090157E+00 Metallicity 0.3178150E+01 Ellipticity 0.2069701E-01 Gb(Abramov) 0.9776622E-01 Vb(Abramov) -0.1138126E+00 Hb(Abramov) -0.1604638E-01 Ex_ueg -0.2576385E-01 Ec_ueg -0.4172661E-02 Delta_ex -0.3021827E-01 Delta_ec 0.9347421E-02 Delta_et -0.1108214E+00 Pxc 0.6174441E+01 Qxc -0.3232792E+01 3,-1 105 3 -1 2.546363 -2.766006 -0.048282 Rho 0.1234004E+00 |GRAD(Rho)| 0.4203209E-15 GRAD(Rho)x 0.2354616E-15 GRAD(Rho)y 0.3481238E-15 GRAD(Rho)z 0.6107108E-17 Laplacian 0.4676604E+00 (-1/4)Del**2(Rho)) -0.1169151E+00 Diamond 0.7502193E+00 Metallicity 0.4506887E+01 Ellipticity 0.4769778E-01 Gb(Abramov) 0.1657639E+00 Vb(Abramov) -0.2146127E+00 Hb(Abramov) -0.4884882E-01 Ex_ueg -0.4537399E-01 Ec_ueg -0.6763193E-02 Delta_ex -0.4790755E-01 Delta_ec 0.1245357E-01 Delta_et -0.1608646E+00 Pxc 0.6708960E+01 Qxc -0.3846892E+01 3,-1 106 3 -1 1.270739 -2.229469 3.798416 Rho 0.2232231E+00 |GRAD(Rho)| 0.1355051E-14 GRAD(Rho)x -0.6564167E-15 GRAD(Rho)y -0.2158647E-15 GRAD(Rho)z 0.1165626E-14 Laplacian 0.8046072E+00 (-1/4)Del**2(Rho)) -0.2011518E+00 Diamond 0.2626622E+01 Metallicity 0.7034955E+01 Ellipticity 0.1786474E-02 Gb(Abramov) 0.3699502E+00 Vb(Abramov) -0.5387485E+00 Hb(Abramov) -0.1687984E+00 Ex_ueg -0.1000086E+00 Ec_ueg -0.1328709E-01 Delta_ex -0.9550668E-01 Delta_ec 0.1834848E-01 Delta_et -0.2541397E+00 Pxc 0.7526748E+01 Qxc -0.5205156E+01 3,-1 107 3 -1 1.970019 -1.991942 2.454984 Rho 0.1707452E+00 |GRAD(Rho)| 0.8437018E-16 GRAD(Rho)x -0.7299391E-16 GRAD(Rho)y 0.2252091E-16 GRAD(Rho)z -0.3581933E-16 Laplacian 0.6645344E+00 (-1/4)Del**2(Rho)) -0.1661336E+00 Diamond 0.1570136E+01 Metallicity 0.5449332E+01 Ellipticity 0.3462913E-01 Gb(Abramov) 0.2616419E+00 Vb(Abramov) -0.3571502E+00 Hb(Abramov) -0.9550832E-01 Ex_ueg -0.6996000E-01 Ec_ueg -0.9784478E-02 Delta_ex -0.7366672E-01 Delta_ec 0.1626811E-01 Delta_et -0.2200345E+00 Pxc 0.7150100E+01 Qxc -0.4528289E+01 3,-1 108 3 -1 1.915442 -1.610845 0.143611 Rho 0.4539845E-01 |GRAD(Rho)| 0.1147571E-16 GRAD(Rho)x -0.1028298E-16 GRAD(Rho)y 0.4196625E-17 GRAD(Rho)z 0.2888012E-17 Laplacian 0.1751129E+00 (-1/4)Del**2(Rho)) -0.4377822E-01 Diamond 0.7924234E-01 Metallicity 0.2273509E+01 Ellipticity 0.2042728E-01 Gb(Abramov) 0.4577385E-01 Vb(Abramov) -0.4776947E-01 Hb(Abramov) -0.1995623E-02 Ex_ueg -0.1196115E-01 Ec_ueg -0.2162142E-02 Delta_ex -0.1413724E-01 Delta_ec 0.5343172E-02 Delta_et -0.5495486E-01 Pxc 0.5532086E+01 Qxc -0.2645851E+01 3,-1 109 3 -1 2.538594 2.759703 -0.058218 Rho 0.1242832E+00 |GRAD(Rho)| 0.1044999E-13 GRAD(Rho)x -0.1037932E-13 GRAD(Rho)y 0.1168404E-14 GRAD(Rho)z 0.3265529E-15 Laplacian 0.4711901E+00 (-1/4)Del**2(Rho)) -0.1177975E+00 Diamond 0.7624076E+00 Metallicity 0.4526588E+01 Ellipticity 0.4780610E-01 Gb(Abramov) 0.1674018E+00 Vb(Abramov) -0.2170061E+00 Hb(Abramov) -0.4960429E-01 Ex_ueg -0.4580732E-01 Ec_ueg -0.6818216E-02 Delta_ex -0.4835187E-01 Delta_ec 0.1252700E-01 Delta_et -0.1620100E+00 Pxc 0.6718373E+01 Qxc -0.3859812E+01 3,-1 110 3 -1 3.225050 0.887324 0.170188 Rho 0.1288682E+00 |GRAD(Rho)| 0.1473661E-12 GRAD(Rho)x -0.1642389E-13 GRAD(Rho)y 0.1413559E-12 GRAD(Rho)z -0.3828218E-13 Laplacian 0.5246591E+00 (-1/4)Del**2(Rho)) -0.1311648E+00 Diamond 0.8814316E+00 Metallicity 0.4318294E+01 Ellipticity 0.6194554E-02 Gb(Abramov) 0.1818445E+00 Vb(Abramov) -0.2325243E+00 Hb(Abramov) -0.5067976E-01 Ex_ueg -0.4807428E-01 Ec_ueg -0.7104834E-02 Delta_ex -0.5424483E-01 Delta_ec 0.1371455E-01 Delta_et -0.1782316E+00 Pxc 0.6766418E+01 Qxc -0.3955276E+01 3,-1 111 3 -1 3.982046 -2.225066 0.047580 Rho 0.2089795E+00 |GRAD(Rho)| 0.6430538E-12 GRAD(Rho)x -0.5974995E-12 GRAD(Rho)y 0.2283258E-12 GRAD(Rho)z -0.6618086E-13 Laplacian 0.7741558E+00 (-1/4)Del**2(Rho)) -0.1935390E+00 Diamond 0.2323642E+01 Metallicity 0.6550747E+01 Ellipticity 0.1676159E-01 Gb(Abramov) 0.3403301E+00 Vb(Abramov) -0.4871212E+00 Hb(Abramov) -0.1467911E+00 Ex_ueg -0.9159179E-01 Ec_ueg -0.1232117E-01 Delta_ex -0.9027498E-01 Delta_ec 0.1785978E-01 Delta_et -0.2458561E+00 Pxc 0.7433692E+01 Qxc -0.5054652E+01 3,-1 112 3 -1 3.227146 -0.888853 0.174198 Rho 0.1290208E+00 |GRAD(Rho)| 0.1184520E-13 GRAD(Rho)x 0.4204011E-14 GRAD(Rho)y 0.1014957E-13 GRAD(Rho)z -0.4429606E-14 Laplacian 0.5254470E+00 (-1/4)Del**2(Rho)) -0.1313618E+00 Diamond 0.8840097E+00 Metallicity 0.4320331E+01 Ellipticity 0.6304344E-02 Gb(Abramov) 0.1821622E+00 Vb(Abramov) -0.2329627E+00 Hb(Abramov) -0.5080046E-01 Ex_ueg -0.4815019E-01 Ec_ueg -0.7114396E-02 Delta_ex -0.5434178E-01 Delta_ec 0.1373122E-01 Delta_et -0.1784825E+00 Pxc 0.6767994E+01 Qxc -0.3957533E+01 3,-1 113 3 -1 3.977143 2.224664 0.034297 Rho 0.2091289E+00 |GRAD(Rho)| 0.8080354E-12 GRAD(Rho)x 0.7481425E-12 GRAD(Rho)y 0.2845153E-12 GRAD(Rho)z 0.1107020E-12 Laplacian 0.7735685E+00 (-1/4)Del**2(Rho)) -0.1933921E+00 Diamond 0.2324609E+01 Metallicity 0.6563536E+01 Ellipticity 0.1652196E-01 Gb(Abramov) 0.3404841E+00 Vb(Abramov) -0.4875761E+00 Hb(Abramov) -0.1470920E+00 Ex_ueg -0.9167913E-01 Ec_ueg -0.1233125E-01 Delta_ex -0.9022774E-01 Delta_ec 0.1785105E-01 Delta_et -0.2457791E+00 Pxc 0.7434700E+01 Qxc -0.5054477E+01 3,-1 114 3 -1 -3.898165 -2.303425 0.052901 Rho 0.2185636E+00 |GRAD(Rho)| 0.4011717E-14 GRAD(Rho)x -0.3862145E-14 GRAD(Rho)y 0.1001206E-14 GRAD(Rho)z -0.4186850E-15 Laplacian 0.8226509E+00 (-1/4)Del**2(Rho)) -0.2056627E+00 Diamond 0.2598774E+01 Metallicity 0.6642946E+01 Ellipticity 0.1990604E-01 Gb(Abramov) 0.3648096E+00 Vb(Abramov) -0.5239564E+00 Hb(Abramov) -0.1591468E+00 Ex_ueg -0.9723492E-01 Ec_ueg -0.1296988E-01 Delta_ex -0.9700059E-01 Delta_ec 0.1866303E-01 Delta_et -0.2573590E+00 Pxc 0.7496979E+01 Qxc -0.5197473E+01 3,-1 115 3 -1 -3.042639 1.726933 -0.981536 Rho 0.2129693E+00 |GRAD(Rho)| 0.8374761E-15 GRAD(Rho)x -0.1655577E-15 GRAD(Rho)y -0.2957797E-16 GRAD(Rho)z 0.8204158E-15 Laplacian 0.8261056E+00 (-1/4)Del**2(Rho)) -0.2065264E+00 Diamond 0.2503522E+01 Metallicity 0.6335377E+01 Ellipticity 0.1012721E-01 Gb(Abramov) 0.3557547E+00 Vb(Abramov) -0.5049830E+00 Hb(Abramov) -0.1492283E+00 Ex_ueg -0.9393071E-01 Ec_ueg -0.1259061E-01 Delta_ex -0.9659596E-01 Delta_ec 0.1858909E-01 Delta_et -0.2548348E+00 Pxc 0.7460381E+01 Qxc -0.5196380E+01 3,-1 116 3 -1 -2.384652 2.331084 0.155077 Rho 0.1294286E+00 |GRAD(Rho)| 0.8886659E-14 GRAD(Rho)x -0.1571334E-14 GRAD(Rho)y -0.8435771E-14 GRAD(Rho)z -0.2311146E-14 Laplacian 0.5323440E+00 (-1/4)Del**2(Rho)) -0.1330860E+00 Diamond 0.8984349E+00 Metallicity 0.4286849E+01 Ellipticity 0.4777209E-02 Gb(Abramov) 0.1838106E+00 Vb(Abramov) -0.2345352E+00 Hb(Abramov) -0.5072458E-01 Ex_ueg -0.4835324E-01 Ec_ueg -0.7139964E-02 Delta_ex -0.5508995E-01 Delta_ec 0.1388837E-01 Delta_et -0.1805939E+00 Pxc 0.6772196E+01 Qxc -0.3966623E+01 3,-1 117 3 -1 -2.571292 0.003537 3.808250 Rho 0.2113463E+00 |GRAD(Rho)| 0.2527489E-13 GRAD(Rho)x 0.9324220E-14 GRAD(Rho)y 0.1408946E-15 GRAD(Rho)z -0.2349168E-13 Laplacian 0.7499433E+00 (-1/4)Del**2(Rho)) -0.1874858E+00 Diamond 0.2296804E+01 Metallicity 0.6890371E+01 Ellipticity 0.7845812E-03 Gb(Abramov) 0.3402984E+00 Vb(Abramov) -0.4931109E+00 Hb(Abramov) -0.1528126E+00 Ex_ueg -0.9297754E-01 Ec_ueg -0.1248090E-01 Delta_ex -0.8780055E-01 Delta_ec 0.1741745E-01 Delta_et -0.2405898E+00 Pxc 0.7449585E+01 Qxc -0.5040954E+01 3,-1 118 3 -1 1.139957 3.557006 -0.057502 Rho 0.1347772E+00 |GRAD(Rho)| 0.1317256E-15 GRAD(Rho)x -0.9982792E-16 GRAD(Rho)y 0.8584213E-16 GRAD(Rho)z 0.4140509E-17 Laplacian 0.5165488E+00 (-1/4)Del**2(Rho)) -0.1291372E+00 Diamond 0.9313669E+00 Metallicity 0.4726383E+01 Ellipticity 0.4277081E-01 Gb(Abramov) 0.1878168E+00 Vb(Abramov) -0.2464964E+00 Hb(Abramov) -0.5867958E-01 Ex_ueg -0.5103562E-01 Ec_ueg -0.7476274E-02 Delta_ex -0.5416713E-01 Delta_ec 0.1367636E-01 Delta_et -0.1796359E+00 Pxc 0.6826344E+01 Qxc -0.3960639E+01 3,-1 119 3 -1 -0.053275 4.523374 0.033873 Rho 0.2188271E+00 |GRAD(Rho)| 0.6089762E-15 GRAD(Rho)x 0.1320829E-15 GRAD(Rho)y -0.5802650E-15 GRAD(Rho)z -0.1292233E-15 Laplacian 0.8210453E+00 (-1/4)Del**2(Rho)) -0.2052613E+00 Diamond 0.2599250E+01 Metallicity 0.6669317E+01 Ellipticity 0.1881396E-01 Gb(Abramov) 0.3649997E+00 Vb(Abramov) -0.5247381E+00 Hb(Abramov) -0.1597384E+00 Ex_ueg -0.9739126E-01 Ec_ueg -0.1298779E-01 Delta_ex -0.9685217E-01 Delta_ec 0.1863943E-01 Delta_et -0.2571269E+00 Pxc 0.7498680E+01 Qxc -0.5196090E+01 3,-1 120 3 -1 0.118433 -1.563582 3.013229 Rho 0.1422044E+00 |GRAD(Rho)| 0.1077698E-15 GRAD(Rho)x -0.3312238E-16 GRAD(Rho)y 0.4753549E-16 GRAD(Rho)z 0.9087139E-16 Laplacian 0.5935002E+00 (-1/4)Del**2(Rho)) -0.1483751E+00 Diamond 0.1126632E+01 Metallicity 0.4498289E+01 Ellipticity 0.1544253E-01 Gb(Abramov) 0.2101557E+00 Vb(Abramov) -0.2719363E+00 Hb(Abramov) -0.6178063E-01 Ex_ueg -0.5481959E-01 Ec_ueg -0.7946366E-02 Delta_ex -0.6289343E-01 Delta_ec 0.1523088E-01 Delta_et -0.2011471E+00 Pxc 0.6898699E+01 Qxc -0.4129336E+01 3,-1 121 3 -1 0.932363 -1.639540 1.597872 Rho 0.2721320E-01 |GRAD(Rho)| 0.9483451E-16 GRAD(Rho)x -0.1005054E-16 GRAD(Rho)y -0.7976189E-16 GRAD(Rho)z 0.5030518E-16 Laplacian 0.9844451E-01 (-1/4)Del**2(Rho)) -0.2461113E-01 Diamond 0.1984767E-01 Metallicity 0.1723406E+01 Ellipticity 0.7063273E-01 Gb(Abramov) 0.2347658E-01 Vb(Abramov) -0.2234203E-01 Hb(Abramov) 0.1134548E-02 Ex_ueg -0.6045393E-02 Ec_ueg -0.1200778E-02 Delta_ex -0.6784910E-02 Delta_ec 0.2601627E-02 Delta_et -0.2328559E-01 Pxc 0.5034563E+01 Qxc -0.2607949E+01 3,-1 122 3 -1 0.019091 3.436898 -0.985691 Rho 0.2219779E+00 |GRAD(Rho)| 0.2016726E-15 GRAD(Rho)x 0.4522478E-16 GRAD(Rho)y 0.1462453E-15 GRAD(Rho)z 0.1312969E-15 Laplacian 0.8700630E+00 (-1/4)Del**2(Rho)) -0.2175158E+00 Diamond 0.2768547E+01 Metallicity 0.6445332E+01 Ellipticity 0.6696060E-02 Gb(Abramov) 0.3786707E+00 Vb(Abramov) -0.5398257E+00 Hb(Abramov) -0.1611550E+00 Ex_ueg -0.9926542E-01 Ec_ueg -0.1320220E-01 Delta_ex -0.1028157E+00 Delta_ec 0.1931695E-01 Delta_et -0.2652703E+00 Pxc 0.7518855E+01 Qxc -0.5322567E+01 3,-1 123 3 -1 0.040602 -3.451836 -0.993173 Rho 0.2224934E+00 |GRAD(Rho)| 0.4436017E-15 GRAD(Rho)x -0.9879792E-17 GRAD(Rho)y -0.1081492E-15 GRAD(Rho)z 0.4301030E-15 Laplacian 0.8715709E+00 (-1/4)Del**2(Rho)) -0.2178927E+00 Diamond 0.2781077E+01 Metallicity 0.6459104E+01 Ellipticity 0.7374263E-02 Gb(Abramov) 0.3798271E+00 Vb(Abramov) -0.5417615E+00 Hb(Abramov) -0.1619344E+00 Ex_ueg -0.9957291E-01 Ec_ueg -0.1323733E-01 Delta_ex -0.1030559E+00 Delta_ec 0.1933728E-01 Delta_et -0.2655776E+00 Pxc 0.7522128E+01 Qxc -0.5329388E+01 3,-1 124 3 -1 0.273513 3.479887 1.053836 Rho 0.9138623E-01 |GRAD(Rho)| 0.5499214E-16 GRAD(Rho)x 0.6767793E-17 GRAD(Rho)y 0.4839650E-16 GRAD(Rho)z -0.2522125E-16 Laplacian 0.3700081E+00 (-1/4)Del**2(Rho)) -0.9250202E-01 Diamond 0.4085621E+00 Metallicity 0.3453053E+01 Ellipticity 0.2081714E-01 Gb(Abramov) 0.1149037E+00 Vb(Abramov) -0.1373055E+00 Hb(Abramov) -0.2240172E-01 Ex_ueg -0.3040134E-01 Ec_ueg -0.4806285E-02 Delta_ex -0.3523328E-01 Delta_ec 0.1037711E-01 Delta_et -0.1264069E+00 Pxc 0.6325331E+01 Qxc -0.3395288E+01 3,-1 125 3 -1 0.736157 2.699654 2.439914 Rho 0.1670640E+00 |GRAD(Rho)| 0.3827792E-15 GRAD(Rho)x 0.1382087E-15 GRAD(Rho)y -0.5179776E-16 GRAD(Rho)z 0.3531789E-15 Laplacian 0.6477709E+00 (-1/4)Del**2(Rho)) -0.1619427E+00 Diamond 0.1494861E+01 Metallicity 0.5390924E+01 Ellipticity 0.3205265E-01 Gb(Abramov) 0.2534653E+00 Vb(Abramov) -0.3449879E+00 Hb(Abramov) -0.9152257E-01 Ex_ueg -0.6795617E-01 Ec_ueg -0.9544660E-02 Delta_ex -0.7145196E-01 Delta_ec 0.1600688E-01 Delta_et -0.2161119E+00 Pxc 0.7119811E+01 Qxc -0.4463829E+01 3,-1 126 3 -1 1.295957 -0.886505 3.021259 Rho 0.1350553E+00 |GRAD(Rho)| 0.3515355E-15 GRAD(Rho)x -0.2664224E-15 GRAD(Rho)y 0.1282882E-15 GRAD(Rho)z -0.1901013E-15 Laplacian 0.5634153E+00 (-1/4)Del**2(Rho)) -0.1408538E+00 Diamond 0.1008631E+01 Metallicity 0.4348146E+01 Ellipticity 0.1368973E-01 Gb(Abramov) 0.1959780E+00 Vb(Abramov) -0.2511023E+00 Hb(Abramov) -0.5512423E-01 Ex_ueg -0.5117612E-01 Ec_ueg -0.7493818E-02 Delta_ex -0.5899932E-01 Delta_ec 0.1471023E-01 Delta_et -0.1928915E+00 Pxc 0.6829113E+01 Qxc -0.4010769E+01 3,-1 127 3 -1 0.730542 -2.705495 2.441188 Rho 0.1683040E+00 |GRAD(Rho)| 0.9904939E-15 GRAD(Rho)x 0.3533279E-15 GRAD(Rho)y 0.7860466E-15 GRAD(Rho)z 0.4882298E-15 Laplacian 0.6522136E+00 (-1/4)Del**2(Rho)) -0.1630534E+00 Diamond 0.1518805E+01 Metallicity 0.5420601E+01 Ellipticity 0.3278146E-01 Gb(Abramov) 0.2560102E+00 Vb(Abramov) -0.3489669E+00 Hb(Abramov) -0.9295678E-01 Ex_ueg -0.6862953E-01 Ec_ueg -0.9625354E-02 Delta_ex -0.7207707E-01 Delta_ec 0.1609011E-01 Delta_et -0.2174382E+00 Pxc 0.7130079E+01 Qxc -0.4479589E+01 3,-1 128 3 -1 3.007522 1.735776 -0.971468 Rho 0.2123702E+00 |GRAD(Rho)| 0.2561886E-13 GRAD(Rho)x 0.4019998E-14 GRAD(Rho)y 0.4644004E-14 GRAD(Rho)z 0.2487165E-13 Laplacian 0.8248808E+00 (-1/4)Del**2(Rho)) -0.2062202E+00 Diamond 0.2490145E+01 Metallicity 0.6315068E+01 Ellipticity 0.1017901E-01 Gb(Abramov) 0.3545292E+00 Vb(Abramov) -0.5028383E+00 Hb(Abramov) -0.1483090E+00 Ex_ueg -0.9357861E-01 Ec_ueg -0.1255010E-01 Delta_ex -0.9637503E-01 Delta_ec 0.1856279E-01 Delta_et -0.2543804E+00 Pxc 0.7456406E+01 Qxc -0.5191840E+01 3,-1 129 3 -1 2.901666 -1.985034 1.063439 Rho 0.8100459E-01 |GRAD(Rho)| 0.1808987E-15 GRAD(Rho)x -0.1188794E-15 GRAD(Rho)y -0.4216128E-16 GRAD(Rho)z 0.1296706E-15 Laplacian 0.3276637E+00 (-1/4)Del**2(Rho)) -0.8191593E-01 Diamond 0.3110624E+00 Metallicity 0.3189340E+01 Ellipticity 0.2110636E-01 Gb(Abramov) 0.9815358E-01 Vb(Abramov) -0.1143912E+00 Hb(Abramov) -0.1623765E-01 Ex_ueg -0.2588598E-01 Ec_ueg -0.4189558E-02 Delta_ex -0.3031458E-01 Delta_ec 0.9361763E-02 Delta_et -0.1110771E+00 Pxc 0.6178689E+01 Qxc -0.3238127E+01 3,-1 130 3 -1 3.014346 -1.744032 -0.964271 Rho 0.2120355E+00 |GRAD(Rho)| 0.2954839E-14 GRAD(Rho)x 0.9422191E-15 GRAD(Rho)y -0.1174638E-14 GRAD(Rho)z 0.2542346E-14 Laplacian 0.8238358E+00 (-1/4)Del**2(Rho)) -0.2059590E+00 Diamond 0.2481647E+01 Metallicity 0.6306478E+01 Ellipticity 0.1039875E-01 Gb(Abramov) 0.3537852E+00 Vb(Abramov) -0.5016115E+00 Hb(Abramov) -0.1478263E+00 Ex_ueg -0.9338201E-01 Ec_ueg -0.1252747E-01 Delta_ex -0.9620978E-01 Delta_ec 0.1854048E-01 Delta_et -0.2540242E+00 Pxc 0.7454180E+01 Qxc -0.5189173E+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 85 76 123 83 95 80 111 93 122 77 118 124 119 73 74 75 56 67 117 108 112 130 129 105 101 92 98 81 103 125 46 65 115 116 49 47 61 60 59 51 62 114 121 126 120 107 127 106 99 110 128 113 104 109 89 88 87 78 1 1 1 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 14 15 16 13 24 26 33 39 41 5 15 23 25 34 40 43 16 22 27 35 38 44 13 18 28 29 39 8 15 20 27 31 40 9 16 19 25 32 38 16 17 24 32 35 37 13 20 22 29 33 42 15 18 21 30 31 34 36 36 36 36 2.332745 1.952012 1.771246 2.128951 1.965115 1.778080 1.769878 2.336578 1.772188 1.948991 1.968615 2.123431 1.778472 2.692618 1.973962 1.964393 1.874609 1.862085 1.766199 2.399589 1.950033 1.763519 2.152317 1.981287 1.771020 2.638562 1.947481 1.943141 1.873606 1.883639 1.770351 2.377222 1.761620 1.947643 1.974176 2.174198 2.309505 1.770663 1.939855 1.972049 2.147256 1.778914 2.642509 1.955827 1.935940 1.875219 1.880684 1.771211 2.410123 1.950551 1.762864 1.769631 2.153555 1.978294 1.767841 1.647897 1.766448 1.766455 2.334297 1.952366 1.771288 2.129410 1.965597 1.778099 1.769911 2.338148 1.772235 1.949395 1.969091 2.123884 1.778489 2.694440 1.974688 1.965095 1.875175 1.862595 1.766232 2.401142 1.950589 1.763646 2.152953 1.981987 1.771023 2.640042 1.947952 1.943677 1.873980 1.884044 1.770386 2.378933 1.761716 1.948169 1.974866 2.174800 2.311057 1.770695 1.940232 1.972530 2.147717 1.778931 2.643966 1.956276 1.936480 1.875602 1.881079 1.771216 2.411678 1.951108 1.762990 1.769668 2.154190 1.978993 1.767864 1.647903 1.766470 1.766486 28 26 24 27 25 24 23 29 24 26 25 26 25 31 27 27 23 23 22 27 26 24 28 25 23 29 26 26 25 26 23 27 23 25 24 27 27 23 24 25 27 23 29 26 27 24 25 23 29 24 24 24 26 25 24 22 25 24 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 Mo Mo W Mo O O W W Mo 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 O O O 2.3140 -0.8268 2.3061 2.1680 2.1487 2.3603 2.1537 -0.9013 -0.8260 2.3109 2.3605 2.1481 -1.0756 -0.9318 -1.0740 -1.0798 -0.8511 -0.9425 -0.7740 -0.9832 -0.7721 -0.9516 -0.8495 -0.9927 -0.9627 -0.8512 -0.9507 -0.7729 -0.9745 -0.8269 -0.9738 -0.9815 -0.9983 -0.9808 -0.9440 2.1306 -0.9000 -0.9271 -0.9811 -0.9992 -0.9006 -0.9021 -0.9007 -0.8409 2.1415 1.9563 2.1418 1.9996 2.0125 2.1122 2.0033 1.9475 1.9561 2.1432 2.1123 2.0134 1.9336 1.9498 1.9339 1.9332 1.9499 1.9343 1.9620 1.9266 1.9622 1.9285 1.9500 1.9268 1.9310 1.9496 1.9286 1.9622 1.9360 1.9564 1.9361 1.9373 1.9356 1.9356 1.9412 0.8934 1.9463 1.9419 1.9356 1.9354 1.9465 1.9474 1.9463 1.9568 6.1187 4.8435 6.1198 6.1256 6.1246 6.1071 6.1260 4.9235 4.8430 6.1158 6.1069 6.1250 5.1105 4.9509 5.1086 5.1149 4.8706 4.9839 4.7834 5.0283 4.7815 4.9970 4.8688 5.0378 5.0056 4.8709 4.9960 4.7823 5.0118 4.8434 5.0109 5.0161 5.0345 5.0173 4.9771 1.4369 4.9244 4.9604 5.0176 5.0356 4.9247 4.9244 4.9251 4.8565 3.3964 0.0270 3.4029 3.7067 3.7142 3.3905 3.7171 0.0303 0.0269 3.4007 3.3905 3.7135 0.0315 0.0311 0.0314 0.0316 0.0306 0.0243 0.0285 0.0283 0.0285 0.0262 0.0306 0.0281 0.0261 0.0307 0.0262 0.0284 0.0267 0.0270 0.0268 0.0280 0.0282 0.0278 0.0257 10.5391 0.0293 0.0249 0.0279 0.0281 0.0293 0.0303 0.0293 0.0276 14.0294 0.0000 14.0293 0.0000 0.0000 14.0298 0.0000 0.0000 0.0000 14.0294 14.0298 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 W O W Mo Mo W Mo O O W W Mo 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 O O O 2.478105 -1.115845 2.476855 3.157866 3.144445 2.483313 3.146894 -0.963625 -1.113968 2.478718 2.482629 3.143790 -1.126494 -1.027581 -1.124943 -1.148215 -0.923212 -1.235455 -1.067525 -1.011449 -1.066268 -1.122253 -0.922447 -1.005819 -1.120909 -0.924029 -1.123845 -1.066503 -1.092886 -1.115680 -1.091966 -1.117738 -1.021407 -1.120739 -1.147457 2.273606 -0.964594 -1.215752 -1.119912 -1.021515 -0.965530 -0.964494 -0.965783 -1.130383 1.943249 -0.939932 1.945599 2.334922 2.347352 1.919625 2.349769 -0.893735 -0.935907 1.947317 1.919032 2.347553 -0.759831 -0.882196 -0.761666 -0.790760 -0.836494 -0.930583 -0.876548 -0.750971 -0.876455 -0.850145 -0.835901 -0.719586 -0.824059 -0.837990 -0.849378 -0.876963 -0.937071 -0.939551 -0.936292 -0.916860 -0.865949 -0.918911 -0.957219 1.777247 -0.891380 -1.023386 -0.920192 -0.862454 -0.896786 -0.894629 -0.895041 -0.946845 2.037353 -0.920882 2.037864 2.433560 2.445199 2.030442 2.449064 -0.856423 -0.912827 2.037195 2.029692 2.444976 -0.828982 -0.799225 -0.832668 -0.861258 -0.846891 -1.023127 -0.885462 -0.859114 -0.885473 -0.952760 -0.846858 -0.820748 -0.922364 -0.848034 -0.952538 -0.886064 -0.954300 -0.920652 -0.953296 -0.985733 -0.888587 -0.985812 -0.978069 1.734349 -0.858517 -1.035525 -0.985954 -0.883030 -0.869162 -0.857639 -0.868474 -0.913248 0.94618754 0.97298294 -28.91160835 28.94344596 -36.68255005 -3.30116143 -3.49232818 -49.46554787 -0.74030004 86.14809792 -285.5452 352.0046 -13.6319 -341.9676 -101.1181 -390.2581 Jun10-2024 15:28:20 Nodes: 1 Procs: 1 Jun10-2024 15:28:23 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:29 Nodes: 1 Procs: 1 Jun10-2024 15:28:34 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Jun10-2024 15:28:42 Nodes: 1 Procs: 1 Jun10-2024 15:28:47 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun10-2024 15:28:52 Nodes: 1 Procs: 1 Jun10-2024 15:28:58 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun10-2024 15:29:16 Nodes: 1 Procs: 5 *** (NO TITLE) *** -9 -13.87313396 -14.18906634 -14.21091752 -14.31121985 -14.32216220 -14.32850173 -14.33216154 -14.33560946 -14.33678239 -14.33876517 -14.33969369 -14.34070462 -14.34136207 -14.34155018 -14.34160491 -14.34168208 -14.34166438 -14.34172263 GEOMETRY CONVERGED