ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun20-2024 04:24:16 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.70 0.03 1.58 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 Jun20-2024 04:24:16 Nodes: 1 Procs: 1 Jun20-2024 04:24:18 Nodes: 1 Procs: 1 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun20-2024 04:24:20 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.34 0.07 2.13 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 Jun20-2024 04:24:16 Nodes: 1 Procs: 1 Jun20-2024 04:24:18 Nodes: 1 Procs: 1 0 Jun20-2024 04:24:20 Nodes: 1 Procs: 1 Jun20-2024 04:24:21 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun20-2024 04:24:24 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 2.46 0.07 3.08 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 Jun20-2024 04:24:16 Nodes: 1 Procs: 1 Jun20-2024 04:24:18 Nodes: 1 Procs: 1 0 Jun20-2024 04:24:20 Nodes: 1 Procs: 1 Jun20-2024 04:24:21 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun20-2024 04:24:24 Nodes: 1 Procs: 1 Jun20-2024 04:24:26 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun20-2024 04:24:30 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.91 0.04 1.21 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 Jun20-2024 04:24:16 Nodes: 1 Procs: 1 Jun20-2024 04:24:18 Nodes: 1 Procs: 1 0 Jun20-2024 04:24:20 Nodes: 1 Procs: 1 Jun20-2024 04:24:21 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun20-2024 04:24:24 Nodes: 1 Procs: 1 Jun20-2024 04:24:26 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun20-2024 04:24:30 Nodes: 1 Procs: 1 Jun20-2024 04:24:31 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun20-2024 04:24:33 Hydrogen (TZP) c1-48 c1-48 c1-48 c1-48 c1-48 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 2.47 0.05 2.78 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 Jun20-2024 04:24:16 Nodes: 1 Procs: 1 Jun20-2024 04:24:18 Nodes: 1 Procs: 1 0 Jun20-2024 04:24:20 Nodes: 1 Procs: 1 Jun20-2024 04:24:21 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun20-2024 04:24:24 Nodes: 1 Procs: 1 Jun20-2024 04:24:26 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun20-2024 04:24:30 Nodes: 1 Procs: 1 Jun20-2024 04:24:31 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun20-2024 04:24:33 Nodes: 1 Procs: 1 Jun20-2024 04:24:35 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun20-2024 04:24:40 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP TZP 2211.0024999999996 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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 Jun20-2024 04:24:35 1 1 Tungsten TZP 4d t21.O ADF 2019.304 Jun20-2024 04:24:31 1 1 Oxygen TZP 1s t21.Ta ADF 2019.304 Jun20-2024 04:24:26 1 1 Tantalum TZP 4d t21.As ADF 2019.304 Jun20-2024 04:24:21 1 1 Arsenic TZP 3p t21.H ADF 2019.304 Jun20-2024 04:24:18 1 1 Hydrogen TZP 1 1 -13.27827698 0.25483713 0.00100000 F 0.10035499 0.00066667 F 0.25483713 0.10035499 0.17173576 0.01000000 F 0.04654930 0.00666667 F Cartesian 2211.0024999999996 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-1.211484 -1.412447 4.155139 0.185974 3.623705 3.176699 1.360888 1.180512 0.235015 3.563211 4.005522 1.297186 1.131592 3.151395 -1.061161 0.851409 -3.019122 -1.181892 -1.458453 2.634795 -1.343629 2.727894 -1.188651 -0.406021 3.443177 -3.862575 1.034900 3.036766 1.283120 0.915327 -3.151783 -1.131805 3.483870 -1.589754 1.405616 4.144269 0.094076 -3.716966 3.637095 1.851503 -1.475612 -3.417420 1.544147 1.166331 1.709328 -1.446546 3.632827 1.554199 1.427594 -3.486417 -1.499039 1.402736 3.329619 -3.785602 -0.245902 3.562719 -1.468066 3.587297 1.703466 1.263377 -3.438844 1.592834 1.270118 3.414364 -1.584903 -0.024962 -3.604804 4.077959 2.455425 -2.568056 -0.037003 2.481589 2.753034 -0.039761 -2.588060 -0.032191 2.281384 2.861767 -0.066212 2.430350 2.927803 0.415882 -2.458105 0.004424 -0.084079 -0.091861 -1.072078 0.064401 -2.385345 -4.216660 -1.592799 1.124758 0.170210 -2.496979 -1.205698 1 3 -3 0.405146 -2.434241 2.858623 Rho 0.4361416E+07 3,-3 2 3 -3 0.102541 2.341135 -2.617492 Rho 0.4361414E+07 3,-3 3 3 -3 0.016265 2.375059 2.750516 Rho 0.4361415E+07 3,-3 4 3 -3 -2.392671 2.852953 0.337784 Rho 0.4361416E+07 3,-3 5 3 -3 3.557784 -3.931946 -0.336643 Rho 0.3191605E+03 3,-3 6 3 -3 3.488763 4.183901 0.262007 Rho 0.3191721E+03 3,-3 7 3 -3 -3.571101 4.064578 -0.083784 Rho 0.3193017E+03 3,-3 8 3 -3 1.032958 -0.952489 0.980660 Rho 0.3190025E+03 3,-3 9 3 -3 -0.887545 -1.047962 -1.140666 Rho 0.3192407E+03 3,-3 10 3 -3 1.049457 0.966734 -0.988565 Rho 0.3189663E+03 3,-3 11 3 -3 -0.947833 0.944062 0.921563 Rho 0.3190148E+03 3,-3 12 3 -3 -3.349653 -1.211145 0.890953 Rho 0.3186898E+03 3,-3 13 3 -3 2.916242 -1.211484 -1.412447 Rho 0.3187666E+03 3,-3 14 3 -3 4.155139 0.185974 3.623705 Rho 0.3191648E+03 3,-3 15 3 -3 3.176699 1.360888 1.180512 Rho 0.3188142E+03 3,-3 16 3 -3 0.235015 3.563211 4.005522 Rho 0.3192987E+03 3,-3 17 3 -3 1.297186 1.131592 3.151395 Rho 0.3189146E+03 3,-3 18 3 -3 -1.061161 0.851409 -3.019122 Rho 0.3187318E+03 3,-3 19 3 -3 -1.181892 -1.458453 2.634795 Rho 0.3187917E+03 3,-3 20 3 -3 -1.343629 2.727894 -1.188651 Rho 0.3188386E+03 3,-3 21 3 -3 -0.406021 3.443177 -3.862575 Rho 0.3193225E+03 3,-3 22 3 -3 1.034900 3.036766 1.283120 Rho 0.3188420E+03 3,-3 23 3 -3 0.915327 -3.151783 -1.131805 Rho 0.3186698E+03 3,-3 24 3 -3 3.483870 -1.589754 1.405616 Rho 0.3188668E+03 3,-3 25 3 -3 4.144269 0.094076 -3.716966 Rho 0.3191609E+03 3,-3 26 3 -3 3.637095 1.851503 -1.475612 Rho 0.3189205E+03 3,-3 27 3 -3 -3.417420 1.544147 1.166331 Rho 0.3189562E+03 3,-3 28 3 -3 1.709328 -1.446546 3.632827 Rho 0.3190311E+03 3,-3 29 3 -3 1.554199 1.427594 -3.486417 Rho 0.3189049E+03 3,-3 30 3 -3 -1.499039 1.402736 3.329619 Rho 0.3189407E+03 3,-3 31 3 -3 -3.785602 -0.245902 3.562719 Rho 0.3192120E+03 3,-3 32 3 -3 -1.468066 3.587297 1.703466 Rho 0.3190777E+03 3,-3 33 3 -3 1.263377 -3.438844 1.592834 Rho 0.3190102E+03 3,-3 34 3 -3 1.270118 3.414364 -1.584903 Rho 0.3189456E+03 3,-3 35 3 -3 -0.024962 -3.604804 4.077959 Rho 0.3192899E+03 3,-3 36 3 -3 2.455425 -2.568056 -0.037003 Rho 0.3882646E+07 3,-3 37 3 -3 2.481589 2.753034 -0.039761 Rho 0.3882646E+07 3,-3 38 3 -3 -2.588060 -0.032191 2.281384 Rho 0.3882646E+07 3,-3 39 3 -3 2.861767 -0.066212 2.430350 Rho 0.3882646E+07 3,-3 40 3 -3 2.927803 0.415882 -2.458105 Rho 0.3882647E+07 3,-3 41 3 -3 0.004424 -0.084079 -0.091861 Rho 0.4276091E+05 3,-3 42 3 -3 -1.072078 0.064401 -2.385345 Rho 0.4264537E+00 3,-3 43 3 -3 -4.216660 -1.592799 1.124758 Rho 0.4696037E+00 3,-3 44 3 -3 0.170210 -2.496979 -1.205698 Rho 0.4460542E+00 3,-3 45 3 -1 -2.109380 -1.098196 -0.056839 Rho 0.5664629E-02 |GRAD(Rho)| 0.1284853E-12 GRAD(Rho)x 0.1094830E-12 GRAD(Rho)y -0.3778011E-13 GRAD(Rho)z -0.5562925E-13 Laplacian 0.2183163E-01 (-1/4)Del**2(Rho)) -0.5457908E-02 Diamond 0.8340811E-03 Metallicity 0.5681715E+00 Ellipticity 0.2985826E+00 Gb(Abramov) 0.4155443E-02 Vb(Abramov) -0.2852978E-02 Hb(Abramov) 0.1302465E-02 Ex_ueg -0.7457851E-03 Ec_ueg -0.1756257E-03 Delta_ex -0.1294497E-02 Delta_ec 0.1013022E-02 Delta_et -0.5581848E-02 Pxc 0.4246447E+01 Qxc -0.1277857E+01 3,-1 46 3 +1 -2.188164 1.039058 1.219000 Rho 0.2820873E-01 |GRAD(Rho)| 0.3409740E-16 GRAD(Rho)x 0.3392537E-16 GRAD(Rho)y -0.3392427E-17 GRAD(Rho)z 0.4401560E-18 Laplacian 0.1094315E+00 (-1/4)Del**2(Rho)) -0.2735789E-01 Diamond 0.1555348E-01 Metallicity 0.1646050E+01 Ellipticity -0.3012974E+01 Gb(Abramov) 0.2574400E-01 Vb(Abramov) -0.2413011E-01 Hb(Abramov) 0.1613885E-02 Ex_ueg -0.6342051E-02 Ec_ueg -0.1251587E-02 Delta_ex -0.6905327E-02 Delta_ec 0.1634340E-02 Delta_et -0.1488600E-01 Pxc 0.5067208E+01 Qxc -0.4225148E+01 3,+1 47 3 +1 0.573911 0.533011 1.738623 Rho 0.6910596E-02 |GRAD(Rho)| 0.1928973E-15 GRAD(Rho)x 0.7397331E-16 GRAD(Rho)y -0.1570704E-15 GRAD(Rho)z -0.8406071E-16 Laplacian 0.2625834E-01 (-1/4)Del**2(Rho)) -0.6564586E-02 Diamond 0.5131891E-03 Metallicity 0.6579684E+00 Ellipticity -0.1373180E+01 Gb(Abramov) 0.5096272E-02 Vb(Abramov) -0.3627959E-02 Hb(Abramov) 0.1468314E-02 Ex_ueg -0.9721629E-03 Ec_ueg -0.2300380E-03 Delta_ex -0.1130402E-02 Delta_ec 0.3602007E-03 Delta_et -0.2334397E-02 Pxc 0.4226098E+01 Qxc -0.3138256E+01 3,+1 48 3 -1 -1.727560 0.438802 1.556287 Rho 0.5332739E-01 |GRAD(Rho)| 0.2139400E-15 GRAD(Rho)x -0.1380130E-15 GRAD(Rho)y -0.4979961E-16 GRAD(Rho)z 0.1557007E-15 Laplacian 0.2214789E+00 (-1/4)Del**2(Rho)) -0.5536973E-01 Diamond 0.1287216E+00 Metallicity 0.2350705E+01 Ellipticity 0.1413835E-01 Gb(Abramov) 0.5860613E-01 Vb(Abramov) -0.6184253E-01 Hb(Abramov) -0.3236403E-02 Ex_ueg -0.1482469E-01 Ec_ueg -0.2599609E-02 Delta_ex -0.1877340E-01 Delta_ec 0.7031743E-02 Delta_et -0.7554853E-01 Pxc 0.5702661E+01 Qxc -0.2669807E+01 3,-1 49 3 -1 -3.010811 -0.658187 1.558986 Rho 0.1323721E+00 |GRAD(Rho)| 0.1656099E-15 GRAD(Rho)x -0.7134050E-16 GRAD(Rho)y -0.1310123E-15 GRAD(Rho)z -0.7192326E-16 Laplacian 0.5263213E+00 (-1/4)Del**2(Rho)) -0.1315803E+00 Diamond 0.9583615E+00 Metallicity 0.4501489E+01 Ellipticity 0.9836692E-01 Gb(Abramov) 0.1864381E+00 Vb(Abramov) -0.2412959E+00 Hb(Abramov) -0.5485778E-01 Ex_ueg -0.4982495E-01 Ec_ueg -0.7324812E-02 Delta_ex -0.5530212E-01 Delta_ec 0.1461884E-01 Delta_et -0.1926323E+00 Pxc 0.6802215E+01 Qxc -0.3782936E+01 3,-1 50 3 +1 -0.532510 1.517960 -0.636061 Rho 0.9717730E-02 |GRAD(Rho)| 0.6165708E-16 GRAD(Rho)x 0.3148095E-16 GRAD(Rho)y -0.4306507E-16 GRAD(Rho)z 0.3091836E-16 Laplacian 0.3804372E-01 (-1/4)Del**2(Rho)) -0.9510930E-02 Diamond 0.1198010E-02 Metallicity 0.8015640E+00 Ellipticity -0.1485777E+01 Gb(Abramov) 0.7611223E-02 Vb(Abramov) -0.5711516E-02 Hb(Abramov) 0.1899707E-02 Ex_ueg -0.1531575E-02 Ec_ueg -0.3552639E-03 Delta_ex -0.1791075E-02 Delta_ec 0.5320954E-03 Delta_et -0.3754964E-02 Pxc 0.4311090E+01 Qxc -0.3366079E+01 3,+1 51 3 -1 -3.030056 3.507863 0.109798 Rho 0.2407154E+00 |GRAD(Rho)| 0.9844765E-16 GRAD(Rho)x -0.7513521E-16 GRAD(Rho)y -0.4781332E-16 GRAD(Rho)z -0.4195862E-16 Laplacian 0.8836088E+00 (-1/4)Del**2(Rho)) -0.2209022E+00 Diamond 0.3119678E+01 Metallicity 0.7264287E+01 Ellipticity 0.6420071E-02 Gb(Abramov) 0.4147176E+00 Vb(Abramov) -0.6085331E+00 Hb(Abramov) -0.1938154E+00 Ex_ueg -0.1105920E+00 Ec_ueg -0.1448858E-01 Delta_ex -0.1067529E+00 Delta_ec 0.1934520E-01 Delta_et -0.2672945E+00 Pxc 0.7633043E+01 Qxc -0.5518314E+01 3,-1 52 3 +1 -1.040153 2.208922 1.457917 Rho 0.2004613E-01 |GRAD(Rho)| 0.1557532E-14 GRAD(Rho)x 0.1483510E-14 GRAD(Rho)y 0.4724370E-15 GRAD(Rho)z 0.4366572E-16 Laplacian 0.6989438E-01 (-1/4)Del**2(Rho)) -0.1747360E-01 Diamond 0.5420936E-02 Metallicity 0.1458439E+01 Ellipticity -0.2089999E+01 Gb(Abramov) 0.1589643E-01 Vb(Abramov) -0.1431926E-01 Hb(Abramov) 0.1577169E-02 Ex_ueg -0.4021848E-02 Ec_ueg -0.8426840E-03 Delta_ex -0.3906521E-02 Delta_ec 0.8408729E-03 Delta_et -0.7153967E-02 Pxc 0.4772665E+01 Qxc -0.4645793E+01 3,+1 53 3 -1 -2.929750 2.144415 0.783170 Rho 0.1780493E+00 |GRAD(Rho)| 0.1058567E-14 GRAD(Rho)x -0.2176265E-15 GRAD(Rho)y -0.9931021E-15 GRAD(Rho)z 0.2948759E-15 Laplacian 0.6792027E+00 (-1/4)Del**2(Rho)) -0.1698007E+00 Diamond 0.1689439E+01 Metallicity 0.5717166E+01 Ellipticity 0.4389893E-01 Gb(Abramov) 0.2749969E+00 Vb(Abramov) -0.3801931E+00 Hb(Abramov) -0.1051962E+00 Ex_ueg -0.7397848E-01 Ec_ueg -0.1026265E-01 Delta_ex -0.7610261E-01 Delta_ec 0.1647271E-01 Delta_et -0.2239132E+00 Pxc 0.7208518E+01 Qxc -0.4619921E+01 3,-1 54 3 -1 -3.232864 -0.144858 2.972791 Rho 0.2262476E+00 |GRAD(Rho)| 0.7204159E-15 GRAD(Rho)x 0.5872039E-15 GRAD(Rho)y 0.7123208E-16 GRAD(Rho)z -0.4112379E-15 Laplacian 0.8516118E+00 (-1/4)Del**2(Rho)) -0.2129030E+00 Diamond 0.2802244E+01 Metallicity 0.6797431E+01 Ellipticity 0.8009077E-02 Gb(Abramov) 0.3831342E+00 Vb(Abramov) -0.5533654E+00 Hb(Abramov) -0.1702312E+00 Ex_ueg -0.1018194E+00 Ec_ueg -0.1349363E-01 Delta_ex -0.1013052E+00 Delta_ec 0.1910725E-01 Delta_et -0.2638810E+00 Pxc 0.7545734E+01 Qxc -0.5301922E+01 3,-1 55 3 +1 0.550840 1.679958 0.490796 Rho 0.7769318E-02 |GRAD(Rho)| 0.1234171E-16 GRAD(Rho)x 0.6875773E-19 GRAD(Rho)y -0.1222992E-16 GRAD(Rho)z 0.1655945E-17 Laplacian 0.3021619E-01 (-1/4)Del**2(Rho)) -0.7554048E-02 Diamond 0.6928664E-03 Metallicity 0.6950430E+00 Ellipticity -0.1392631E+01 Gb(Abramov) 0.5911096E-02 Vb(Abramov) -0.4268145E-02 Hb(Abramov) 0.1642951E-02 Ex_ueg -0.1136481E-02 Ec_ueg -0.2679678E-03 Delta_ex -0.1339688E-02 Delta_ec 0.4147957E-03 Delta_et -0.2770472E-02 Pxc 0.4241111E+01 Qxc -0.3229755E+01 3,+1 56 3 -1 -3.004896 0.801300 1.690895 Rho 0.9408241E-01 |GRAD(Rho)| 0.1912912E-12 GRAD(Rho)x -0.7181687E-13 GRAD(Rho)y 0.1444054E-12 GRAD(Rho)z -0.1028677E-12 Laplacian 0.3811176E+00 (-1/4)Del**2(Rho)) -0.9527939E-01 Diamond 0.4595532E+00 Metallicity 0.3518857E+01 Ellipticity 0.1822115E-01 Gb(Abramov) 0.1193987E+00 Vb(Abramov) -0.1435180E+00 Hb(Abramov) -0.2411929E-01 Ex_ueg -0.3160310E-01 Ec_ueg -0.4968002E-02 Delta_ex -0.3697538E-01 Delta_ec 0.1140589E-01 Delta_et -0.1406464E+00 Pxc 0.6361330E+01 Qxc -0.3241779E+01 3,-1 57 3 +1 -0.977405 1.335103 2.107631 Rho 0.2971029E-01 |GRAD(Rho)| 0.3418545E-14 GRAD(Rho)x 0.1586947E-14 GRAD(Rho)y 0.2058167E-14 GRAD(Rho)z 0.2220810E-14 Laplacian 0.1142113E+00 (-1/4)Del**2(Rho)) -0.2855282E-01 Diamond 0.1853912E-01 Metallicity 0.1719553E+01 Ellipticity -0.5077609E+01 Gb(Abramov) 0.2721823E-01 Vb(Abramov) -0.2588364E-01 Hb(Abramov) 0.1334591E-02 Ex_ueg -0.6796118E-02 Ec_ueg -0.1328673E-02 Delta_ex -0.7405147E-02 Delta_ec 0.1875185E-02 Delta_et -0.1726184E-01 Pxc 0.5114966E+01 Qxc -0.3949022E+01 3,+1 58 3 +1 -1.890453 -0.718556 0.324970 Rho 0.4968921E-02 |GRAD(Rho)| 0.6600992E-14 GRAD(Rho)x 0.6066708E-14 GRAD(Rho)y 0.1947340E-14 GRAD(Rho)z -0.1725115E-14 Laplacian 0.1925877E-01 (-1/4)Del**2(Rho)) -0.4814693E-02 Diamond 0.3424395E-03 Metallicity 0.5177118E+00 Ellipticity -0.1652873E+01 Gb(Abramov) 0.3625233E-02 Vb(Abramov) -0.2435772E-02 Hb(Abramov) 0.1189461E-02 Ex_ueg -0.6262309E-03 Ec_ueg -0.1455756E-03 Delta_ex -0.8600034E-03 Delta_ec 0.4343787E-03 Delta_et -0.2424241E-02 Pxc 0.4301758E+01 Qxc -0.1979847E+01 3,+1 59 3 -1 -1.839443 -0.782103 2.462643 Rho 0.1071856E+00 |GRAD(Rho)| 0.1214502E-15 GRAD(Rho)x 0.9699544E-16 GRAD(Rho)y 0.3304106E-16 GRAD(Rho)z -0.6519443E-16 Laplacian 0.4687864E+00 (-1/4)Del**2(Rho)) -0.1171966E+00 Diamond 0.6628021E+00 Metallicity 0.3555214E+01 Ellipticity 0.4965514E-01 Gb(Abramov) 0.1475742E+00 Vb(Abramov) -0.1779519E+00 Hb(Abramov) -0.3037763E-01 Ex_ueg -0.3760398E-01 Ec_ueg -0.5762350E-02 Delta_ex -0.4688258E-01 Delta_ec 0.1367566E-01 Delta_et -0.1732879E+00 Pxc 0.6525806E+01 Qxc -0.3428178E+01 3,-1 60 3 -1 -0.468152 1.626507 1.806867 Rho 0.3639257E-01 |GRAD(Rho)| 0.1173454E-15 GRAD(Rho)x 0.4924777E-16 GRAD(Rho)y 0.7762072E-16 GRAD(Rho)z 0.7293568E-16 Laplacian 0.1368923E+00 (-1/4)Del**2(Rho)) -0.3422308E-01 Diamond 0.4247607E-01 Metallicity 0.2011818E+01 Ellipticity 0.1941154E+00 Gb(Abramov) 0.3429048E-01 Vb(Abramov) -0.3435789E-01 Hb(Abramov) -0.6740761E-04 Ex_ueg -0.8907080E-02 Ec_ueg -0.1677818E-02 Delta_ex -0.1024160E-01 Delta_ec 0.3784361E-02 Delta_et -0.3664177E-01 Pxc 0.5308729E+01 Qxc -0.2706296E+01 3,-1 61 3 -1 -2.002822 0.725452 2.819643 Rho 0.9923139E-01 |GRAD(Rho)| 0.6674412E-15 GRAD(Rho)x -0.4048140E-15 GRAD(Rho)y -0.4406943E-15 GRAD(Rho)z -0.2956213E-15 Laplacian 0.4106400E+00 (-1/4)Del**2(Rho)) -0.1026600E+00 Diamond 0.5238233E+00 Metallicity 0.3569169E+01 Ellipticity 0.2006238E-01 Gb(Abramov) 0.1295085E+00 Vb(Abramov) -0.1563570E+00 Hb(Abramov) -0.2684847E-01 Ex_ueg -0.3393000E-01 Ec_ueg -0.5278516E-02 Delta_ex -0.4025435E-01 Delta_ec 0.1202037E-01 Delta_et -0.1497520E+00 Pxc 0.6427943E+01 Qxc -0.3348844E+01 3,-1 62 3 +1 -1.405325 0.958269 2.095494 Rho 0.2953708E-01 |GRAD(Rho)| 0.9363405E-16 GRAD(Rho)x -0.5806960E-16 GRAD(Rho)y -0.4993411E-16 GRAD(Rho)z 0.5386874E-16 Laplacian 0.1147024E+00 (-1/4)Del**2(Rho)) -0.2867560E-01 Diamond 0.1778251E-01 Metallicity 0.1695586E+01 Ellipticity -0.3561507E+01 Gb(Abramov) 0.2722073E-01 Vb(Abramov) -0.2576585E-01 Hb(Abramov) 0.1454877E-02 Ex_ueg -0.6743341E-02 Ec_ueg -0.1319754E-02 Delta_ex -0.7365490E-02 Delta_ec 0.1776630E-02 Delta_et -0.1634356E-01 Pxc 0.5109544E+01 Qxc -0.4145765E+01 3,+1 63 3 -1 -1.890283 3.239896 1.073446 Rho 0.2033860E+00 |GRAD(Rho)| 0.1593889E-13 GRAD(Rho)x -0.1050413E-13 GRAD(Rho)y -0.1139646E-13 GRAD(Rho)z 0.3719193E-14 Laplacian 0.7555799E+00 (-1/4)Del**2(Rho)) -0.1888950E+00 Diamond 0.2221461E+01 Metallicity 0.6415067E+01 Ellipticity 0.5114703E-01 Gb(Abramov) 0.3278923E+00 Vb(Abramov) -0.4668896E+00 Hb(Abramov) -0.1389973E+00 Ex_ueg -0.8833777E-01 Ec_ueg -0.1194493E-01 Delta_ex -0.8767296E-01 Delta_ec 0.1787507E-01 Delta_et -0.2466855E+00 Pxc 0.7395422E+01 Qxc -0.4904762E+01 3,-1 64 3 -1 -1.645452 1.856105 0.614553 Rho 0.4024898E-01 |GRAD(Rho)| 0.1291891E-12 GRAD(Rho)x 0.7538839E-13 GRAD(Rho)y -0.1010959E-12 GRAD(Rho)z 0.2803605E-13 Laplacian 0.1572368E+00 (-1/4)Del**2(Rho)) -0.3930919E-01 Diamond 0.5718903E-01 Metallicity 0.2071654E+01 Ellipticity 0.8250902E-01 Gb(Abramov) 0.3977864E-01 Vb(Abramov) -0.4024808E-01 Hb(Abramov) -0.4694446E-03 Ex_ueg -0.1018728E-01 Ec_ueg -0.1883425E-02 Delta_ex -0.1213555E-01 Delta_ec 0.4470293E-02 Delta_et -0.4447495E-01 Pxc 0.5408912E+01 Qxc -0.2714711E+01 3,-1 65 3 -1 -1.176216 1.167860 2.109948 Rho 0.2991103E-01 |GRAD(Rho)| 0.5912159E-16 GRAD(Rho)x 0.7654389E-17 GRAD(Rho)y -0.1013966E-17 GRAD(Rho)z -0.5861523E-16 Laplacian 0.1244707E+00 (-1/4)Del**2(Rho)) -0.3111769E-01 Diamond 0.2475151E-01 Metallicity 0.1595628E+01 Ellipticity 0.6289495E+01 Gb(Abramov) 0.2902050E-01 Vb(Abramov) -0.2692331E-01 Hb(Abramov) 0.2097188E-02 Ex_ueg -0.6857413E-02 Ec_ueg -0.1339019E-02 Delta_ex -0.8457779E-02 Delta_ec 0.2709012E-02 Delta_et -0.2491355E-01 Pxc 0.5121221E+01 Qxc -0.3122090E+01 3,-1 66 3 -1 -0.796006 1.850580 3.040558 Rho 0.1645637E+00 |GRAD(Rho)| 0.1275422E-15 GRAD(Rho)x 0.3293264E-16 GRAD(Rho)y 0.1229485E-15 GRAD(Rho)z -0.8131516E-17 Laplacian 0.6257314E+00 (-1/4)Del**2(Rho)) -0.1564328E+00 Diamond 0.1417391E+01 Metallicity 0.5442295E+01 Ellipticity 0.2818783E-01 Gb(Abramov) 0.2461808E+00 Vb(Abramov) -0.3359288E+00 Hb(Abramov) -0.8974799E-01 Ex_ueg -0.6660352E-01 Ec_ueg -0.9382229E-02 Delta_ex -0.6875610E-01 Delta_ec 0.1551115E-01 Delta_et -0.2090075E+00 Pxc 0.7098902E+01 Qxc -0.4432688E+01 3,-1 67 3 +1 -0.577335 -0.629494 1.470521 Rho 0.1012225E-01 |GRAD(Rho)| 0.2040909E-15 GRAD(Rho)x 0.5801518E-16 GRAD(Rho)y 0.1679893E-15 GRAD(Rho)z -0.1003341E-15 Laplacian 0.3879038E-01 (-1/4)Del**2(Rho)) -0.9697595E-02 Diamond 0.1291020E-02 Metallicity 0.8414290E+00 Ellipticity -0.1534185E+01 Gb(Abramov) 0.7825036E-02 Vb(Abramov) -0.5952478E-02 Hb(Abramov) 0.1872559E-02 Ex_ueg -0.1617165E-02 Ec_ueg -0.3735945E-03 Delta_ex -0.1845270E-02 Delta_ec 0.5422305E-03 Delta_et -0.3866595E-02 Pxc 0.4328665E+01 Qxc -0.3403111E+01 3,+1 68 3 -1 -0.992223 -0.273067 -1.964237 Rho 0.5018450E-01 |GRAD(Rho)| 0.5719299E-16 GRAD(Rho)x 0.7979158E-17 GRAD(Rho)y 0.4680899E-16 GRAD(Rho)z -0.3187929E-16 Laplacian 0.1282601E+00 (-1/4)Del**2(Rho)) -0.3206502E-01 Diamond 0.1016777E+00 Metallicity 0.3668351E+01 Ellipticity 0.1168733E-01 Gb(Abramov) 0.4098098E-01 Vb(Abramov) -0.4989693E-01 Hb(Abramov) -0.8915954E-02 Ex_ueg -0.1367134E-01 Ec_ueg -0.2425075E-02 Delta_ex -0.1212548E-01 Delta_ec 0.6603694E-02 Delta_et -0.7050207E-01 Pxc 0.5637493E+01 Qxc -0.1836165E+01 3,-1 69 3 +3 1.182855 1.070764 1.132938 Rho 0.4180553E-02 |GRAD(Rho)| 0.1198620E-12 GRAD(Rho)x -0.5169895E-13 GRAD(Rho)y -0.4333617E-13 GRAD(Rho)z 0.9907626E-13 Laplacian 0.1556175E-01 (-1/4)Del**2(Rho)) -0.3890437E-02 Diamond 0.8892708E-04 Metallicity 0.4804088E+00 Ellipticity -0.1963607E+00 Gb(Abramov) 0.2905125E-02 Vb(Abramov) -0.1919813E-02 Hb(Abramov) 0.9853124E-03 Ex_ueg -0.4973896E-03 Ec_ueg -0.1118209E-03 Delta_ex -0.5162743E-03 Delta_ec 0.7665023E-04 Delta_et -0.5642247E-03 Pxc 0.4448091E+01 Qxc -0.6735456E+01 3,+3 70 3 +1 0.037584 2.830124 -0.130877 Rho 0.4355592E-02 |GRAD(Rho)| 0.3169657E-16 GRAD(Rho)x 0.2484971E-16 GRAD(Rho)y 0.4961789E-17 GRAD(Rho)z -0.1904061E-16 Laplacian 0.1737907E-01 (-1/4)Del**2(Rho)) -0.4344768E-02 Diamond 0.2751524E-03 Metallicity 0.4606084E+00 Ellipticity -0.1591431E+01 Gb(Abramov) 0.3230051E-02 Vb(Abramov) -0.2115335E-02 Hb(Abramov) 0.1114717E-02 Ex_ueg -0.5253490E-03 Ec_ueg -0.1192876E-03 Delta_ex -0.7729180E-03 Delta_ec 0.4246132E-03 Delta_et -0.2262498E-02 Pxc 0.4404055E+01 Qxc -0.1820287E+01 3,+1 71 3 -1 -0.763989 2.987165 2.186593 Rho 0.7708997E-01 |GRAD(Rho)| 0.2680017E-15 GRAD(Rho)x 0.1969504E-15 GRAD(Rho)y -0.7750351E-16 GRAD(Rho)z 0.1644040E-15 Laplacian 0.3080924E+00 (-1/4)Del**2(Rho)) -0.7702309E-01 Diamond 0.2766807E+00 Metallicity 0.3123168E+01 Ellipticity 0.1436924E-01 Gb(Abramov) 0.9144141E-01 Vb(Abramov) -0.1058597E+00 Hb(Abramov) -0.1441831E-01 Ex_ueg -0.2423161E-01 Ec_ueg -0.3959613E-02 Delta_ex -0.2821556E-01 Delta_ec 0.8947023E-02 Delta_et -0.1050355E+00 Pxc 0.6119691E+01 Qxc -0.3153626E+01 3,-1 72 3 -1 -0.439233 -1.907795 2.735591 Rho 0.1639621E+00 |GRAD(Rho)| 0.5610932E-15 GRAD(Rho)x 0.2658464E-15 GRAD(Rho)y 0.2636509E-15 GRAD(Rho)z 0.4178990E-15 Laplacian 0.6825532E+00 (-1/4)Del**2(Rho)) -0.1706383E+00 Diamond 0.1520005E+01 Metallicity 0.4958869E+01 Ellipticity 0.1720661E-01 Gb(Abramov) 0.2547877E+00 Vb(Abramov) -0.3389371E+00 Hb(Abramov) -0.8414938E-01 Ex_ueg -0.6627908E-01 Ec_ueg -0.9343202E-02 Delta_ex -0.7476060E-01 Delta_ec 0.1663050E-01 Delta_et -0.2231903E+00 Pxc 0.7093829E+01 Qxc -0.4495390E+01 3,-1 73 3 -1 0.507203 0.420121 -0.523179 Rho 0.1717488E+00 |GRAD(Rho)| 0.2852394E-15 GRAD(Rho)x 0.1144917E-15 GRAD(Rho)y 0.1457168E-15 GRAD(Rho)z -0.2168404E-15 Laplacian 0.4473872E+00 (-1/4)Del**2(Rho)) -0.1118468E+00 Diamond 0.1086069E+01 Metallicity 0.8173705E+01 Ellipticity 0.6637940E-02 Gb(Abramov) 0.2269316E+00 Vb(Abramov) -0.3420165E+00 Hb(Abramov) -0.1150848E+00 Ex_ueg -0.7050878E-01 Ec_ueg -0.9849992E-02 Delta_ex -0.4984680E-01 Delta_ec 0.1125535E-01 Delta_et -0.1532329E+00 Pxc 0.7158257E+01 Qxc -0.4428722E+01 3,-1 74 3 -1 0.496753 -0.502620 0.426519 Rho 0.1762706E+00 |GRAD(Rho)| 0.8727116E-14 GRAD(Rho)x -0.5235395E-14 GRAD(Rho)y 0.4217113E-14 GRAD(Rho)z -0.5564993E-14 Laplacian 0.4613732E+00 (-1/4)Del**2(Rho)) -0.1153433E+00 Diamond 0.1152174E+01 Metallicity 0.8276768E+01 Ellipticity 0.4979353E-02 Gb(Abramov) 0.2360071E+00 Vb(Abramov) -0.3566710E+00 Hb(Abramov) -0.1206639E+00 Ex_ueg -0.7299476E-01 Ec_ueg -0.1014592E-01 Delta_ex -0.5171236E-01 Delta_ec 0.1148183E-01 Delta_et -0.1566661E+00 Pxc 0.7194493E+01 Qxc -0.4503841E+01 3,-1 75 3 -1 -0.427712 -0.551527 -0.601035 Rho 0.1945441E+00 |GRAD(Rho)| 0.1049895E-13 GRAD(Rho)x 0.5821732E-14 GRAD(Rho)y 0.5797446E-14 GRAD(Rho)z 0.6536438E-14 Laplacian 0.5130253E+00 (-1/4)Del**2(Rho)) -0.1282563E+00 Diamond 0.1386823E+01 Metallicity 0.8773461E+01 Ellipticity 0.1238302E-01 Gb(Abramov) 0.2730462E+00 Vb(Abramov) -0.4178361E+00 Hb(Abramov) -0.1447899E+00 Ex_ueg -0.8325475E-01 Ec_ueg -0.1135374E-01 Delta_ex -0.5855565E-01 Delta_ec 0.1174259E-01 Delta_et -0.1596463E+00 Pxc 0.7332807E+01 Qxc -0.4986605E+01 3,-1 76 3 +1 -0.276248 0.512003 -1.710968 Rho 0.1301470E-01 |GRAD(Rho)| 0.1395093E-16 GRAD(Rho)x -0.3741910E-17 GRAD(Rho)y -0.1242924E-16 GRAD(Rho)z 0.5112770E-17 Laplacian 0.5163905E-01 (-1/4)Del**2(Rho)) -0.1290976E-01 Diamond 0.2285191E-02 Metallicity 0.9609300E+00 Ellipticity -0.1536368E+01 Gb(Abramov) 0.1067407E-01 Vb(Abramov) -0.8438380E-02 Hb(Abramov) 0.2235691E-02 Ex_ueg -0.2260982E-02 Ec_ueg -0.5066113E-03 Delta_ex -0.2586185E-02 Delta_ec 0.6573991E-03 Delta_et -0.5037289E-02 Pxc 0.4462953E+01 Qxc -0.3933965E+01 3,+1 77 3 -1 -0.454542 0.412410 0.392789 Rho 0.1729200E+00 |GRAD(Rho)| 0.2533949E-11 GRAD(Rho)x 0.1413664E-11 GRAD(Rho)y -0.1516769E-11 GRAD(Rho)z -0.1456661E-11 Laplacian 0.4473758E+00 (-1/4)Del**2(Rho)) -0.1118439E+00 Diamond 0.1093885E+01 Metallicity 0.8267032E+01 Ellipticity 0.3446257E-02 Gb(Abramov) 0.2286655E+00 Vb(Abramov) -0.3454871E+00 Hb(Abramov) -0.1168216E+00 Ex_ueg -0.7115065E-01 Ec_ueg -0.9926532E-02 Delta_ex -0.4992127E-01 Delta_ec 0.1121993E-01 Delta_et -0.1528338E+00 Pxc 0.7167724E+01 Qxc -0.4449339E+01 3,-1 78 3 -1 -0.506627 1.534951 -2.800478 Rho 0.1481981E+00 |GRAD(Rho)| 0.2705717E-15 GRAD(Rho)x -0.2553161E-15 GRAD(Rho)y -0.7982438E-16 GRAD(Rho)z -0.4063048E-16 Laplacian 0.5742793E+00 (-1/4)Del**2(Rho)) -0.1435698E+00 Diamond 0.1159259E+01 Metallicity 0.4979979E+01 Ellipticity 0.7935207E-01 Gb(Abramov) 0.2148757E+00 Vb(Abramov) -0.2861815E+00 Hb(Abramov) -0.7130585E-01 Ex_ueg -0.5792176E-01 Ec_ueg -0.8328264E-02 Delta_ex -0.6161343E-01 Delta_ec 0.1483600E-01 Delta_et -0.1976641E+00 Pxc 0.6954842E+01 Qxc -0.4152969E+01 3,-1 79 3 +3 2.642354 0.018204 -0.013625 Rho 0.3499088E-02 |GRAD(Rho)| 0.3612968E-17 GRAD(Rho)x -0.2153315E-17 GRAD(Rho)y -0.2375675E-17 GRAD(Rho)z -0.1665215E-17 Laplacian 0.1310405E-01 (-1/4)Del**2(Rho)) -0.3276012E-02 Diamond 0.1049541E-03 Metallicity 0.4240977E+00 Ellipticity -0.5753420E+00 Gb(Abramov) 0.2415566E-02 Vb(Abramov) -0.1555120E-02 Hb(Abramov) 0.8604458E-03 Ex_ueg -0.3923361E-03 Ec_ueg -0.8290552E-04 Delta_ex -0.4833646E-03 Delta_ec 0.1877771E-03 Delta_et -0.1008895E-02 Pxc 0.4732328E+01 Qxc -0.2574140E+01 3,+3 80 3 -1 0.172822 -3.067375 3.517646 Rho 0.2393861E+00 |GRAD(Rho)| 0.2264942E-10 GRAD(Rho)x -0.5630645E-11 GRAD(Rho)y -0.1520687E-10 GRAD(Rho)z 0.1581275E-10 Laplacian 0.8787255E+00 (-1/4)Del**2(Rho)) -0.2196814E+00 Diamond 0.3081577E+01 Metallicity 0.7237547E+01 Ellipticity 0.4913579E-02 Gb(Abramov) 0.4114466E+00 Vb(Abramov) -0.6032119E+00 Hb(Abramov) -0.1917653E+00 Ex_ueg -0.1097784E+00 Ec_ueg -0.1439668E-01 Delta_ex -0.1060079E+00 Delta_ec 0.1926767E-01 Delta_et -0.2661680E+00 Pxc 0.7625256E+01 Qxc -0.5501856E+01 3,-1 81 3 +1 1.642246 -0.614296 -0.627277 Rho 0.9115972E-02 |GRAD(Rho)| 0.1804850E-16 GRAD(Rho)x -0.1392361E-16 GRAD(Rho)y 0.2073090E-17 GRAD(Rho)z 0.1129530E-16 Laplacian 0.3336253E-01 (-1/4)Del**2(Rho)) -0.8340633E-02 Diamond 0.9177813E-03 Metallicity 0.8216606E+00 Ellipticity -0.1480356E+01 Gb(Abramov) 0.6702617E-02 Vb(Abramov) -0.5064601E-02 Hb(Abramov) 0.1638016E-02 Ex_ueg -0.1406444E-02 Ec_ueg -0.3281248E-03 Delta_ex -0.1526467E-02 Delta_ec 0.4330934E-03 Delta_et -0.3033768E-02 Pxc 0.4286307E+01 Qxc -0.3524567E+01 3,+1 82 3 +3 0.041984 2.401997 -0.082073 Rho 0.4154808E-02 |GRAD(Rho)| 0.4651894E-13 GRAD(Rho)x 0.3996299E-13 GRAD(Rho)y 0.1979100E-13 GRAD(Rho)z 0.1323961E-13 Laplacian 0.1690034E-01 (-1/4)Del**2(Rho)) -0.4225086E-02 Diamond 0.1515065E-03 Metallicity 0.4378270E+00 Ellipticity -0.4459037E+00 Gb(Abramov) 0.3125033E-02 Vb(Abramov) -0.2024981E-02 Hb(Abramov) 0.1100052E-02 Ex_ueg -0.4933097E-03 Ec_ueg -0.1107240E-03 Delta_ex -0.6259957E-03 Delta_ec 0.2015322E-03 Delta_et -0.1171029E-02 Pxc 0.4455308E+01 Qxc -0.3106181E+01 3,+3 83 3 -1 1.625621 -2.852125 -0.608738 Rho 0.1314202E+00 |GRAD(Rho)| 0.1380169E-15 GRAD(Rho)x 0.5860113E-16 GRAD(Rho)y 0.6451003E-17 GRAD(Rho)z 0.1247917E-15 Laplacian 0.5224578E+00 (-1/4)Del**2(Rho)) -0.1306145E+00 Diamond 0.9351639E+00 Metallicity 0.4480559E+01 Ellipticity 0.7350337E-01 Gb(Abramov) 0.1846139E+00 Vb(Abramov) -0.2386134E+00 Hb(Abramov) -0.5399947E-01 Ex_ueg -0.4934781E-01 Ec_ueg -0.7264973E-02 Delta_ex -0.5470738E-01 Delta_ec 0.1436736E-01 Delta_et -0.1887823E+00 Pxc 0.6792567E+01 Qxc -0.3807755E+01 3,-1 84 3 +1 0.610282 -1.734683 -0.404143 Rho 0.1108011E-01 |GRAD(Rho)| 0.4388748E-15 GRAD(Rho)x 0.4066548E-15 GRAD(Rho)y -0.1465383E-15 GRAD(Rho)z 0.7595734E-16 Laplacian 0.4108776E-01 (-1/4)Del**2(Rho)) -0.1027194E-01 Diamond 0.1444176E-02 Metallicity 0.9235795E+00 Ellipticity -0.1533994E+01 Gb(Abramov) 0.8429118E-02 Vb(Abramov) -0.6586297E-02 Hb(Abramov) 0.1842821E-02 Ex_ueg -0.1824360E-02 Ec_ueg -0.4172720E-03 Delta_ex -0.1967530E-02 Delta_ec 0.5151065E-03 Delta_et -0.3802112E-02 Pxc 0.4372112E+01 Qxc -0.3819657E+01 3,+1 85 3 -1 -0.155121 -1.986244 -1.162672 Rho 0.3773006E-01 |GRAD(Rho)| 0.6083995E-16 GRAD(Rho)x -0.2737734E-16 GRAD(Rho)y 0.5401605E-16 GRAD(Rho)z -0.5852093E-17 Laplacian 0.1129465E+00 (-1/4)Del**2(Rho)) -0.2823662E-01 Diamond 0.5680304E-01 Metallicity 0.2589522E+01 Ellipticity 0.2563422E-01 Gb(Abramov) 0.3101097E-01 Vb(Abramov) -0.3378532E-01 Hb(Abramov) -0.2774351E-02 Ex_ueg -0.9346200E-02 Ec_ueg -0.1748807E-02 Delta_ex -0.9781019E-02 Delta_ec 0.5360983E-02 Delta_et -0.5259605E-01 Pxc 0.5344329E+01 Qxc -0.1824482E+01 3,-1 86 3 -1 0.565025 1.617161 -1.764441 Rho 0.5578189E-01 |GRAD(Rho)| 0.1196125E-15 GRAD(Rho)x 0.1890620E-16 GRAD(Rho)y -0.9618821E-16 GRAD(Rho)z 0.6853852E-16 Laplacian 0.2221811E+00 (-1/4)Del**2(Rho)) -0.5554527E-01 Diamond 0.1277850E+00 Metallicity 0.2525776E+01 Ellipticity 0.2334498E-01 Gb(Abramov) 0.6041267E-01 Vb(Abramov) -0.6528006E-01 Hb(Abramov) -0.4867397E-02 Ex_ueg -0.1574138E-01 Ec_ueg -0.2736883E-02 Delta_ex -0.1869283E-01 Delta_ec 0.6421089E-02 Delta_et -0.6957954E-01 Pxc 0.5751571E+01 Qxc -0.2911163E+01 3,-1 87 3 -1 0.706465 1.707617 2.952165 Rho 0.1864356E+00 |GRAD(Rho)| 0.7610915E-11 GRAD(Rho)x 0.5348452E-11 GRAD(Rho)y -0.5184157E-11 GRAD(Rho)z 0.1563523E-11 Laplacian 0.7611781E+00 (-1/4)Del**2(Rho)) -0.1902945E+00 Diamond 0.1988939E+01 Metallicity 0.5508182E+01 Ellipticity 0.2191072E-01 Gb(Abramov) 0.3015592E+00 Vb(Abramov) -0.4128238E+00 Hb(Abramov) -0.1112646E+00 Ex_ueg -0.7866053E-01 Ec_ueg -0.1081545E-01 Delta_ex -0.8619362E-01 Delta_ec 0.1807754E-01 Delta_et -0.2463854E+00 Pxc 0.7272978E+01 Qxc -0.4767994E+01 3,-1 88 3 -1 0.726316 2.898864 -2.052834 Rho 0.1631003E+00 |GRAD(Rho)| 0.1596872E-15 GRAD(Rho)x -0.1324624E-15 GRAD(Rho)y -0.5814034E-16 GRAD(Rho)z 0.6762711E-16 Laplacian 0.6380178E+00 (-1/4)Del**2(Rho)) -0.1595045E+00 Diamond 0.1423781E+01 Metallicity 0.5258619E+01 Ellipticity 0.3984025E-01 Gb(Abramov) 0.2461319E+00 Vb(Abramov) -0.3327592E+00 Hb(Abramov) -0.8662739E-01 Ex_ueg -0.6581499E-01 Ec_ueg -0.9287331E-02 Delta_ex -0.6989697E-01 Delta_ec 0.1575605E-01 Delta_et -0.2118245E+00 Pxc 0.7086535E+01 Qxc -0.4436199E+01 3,-1 89 3 -1 0.556494 2.718051 1.961781 Rho 0.1546996E+00 |GRAD(Rho)| 0.2516001E-15 GRAD(Rho)x -0.1255371E-15 GRAD(Rho)y -0.1185711E-15 GRAD(Rho)z -0.1829862E-15 Laplacian 0.6281724E+00 (-1/4)Del**2(Rho)) -0.1570431E+00 Diamond 0.1321867E+01 Metallicity 0.4890459E+01 Ellipticity 0.2167940E-01 Gb(Abramov) 0.2326976E+00 Vb(Abramov) -0.3083520E+00 Hb(Abramov) -0.7565445E-01 Ex_ueg -0.6133438E-01 Ec_ueg -0.8745032E-02 Delta_ex -0.6798224E-01 Delta_ec 0.1583001E-01 Delta_et -0.2116514E+00 Pxc 0.7013626E+01 Qxc -0.4294516E+01 3,-1 90 3 -1 0.133798 3.018312 3.429239 Rho 0.2412699E+00 |GRAD(Rho)| 0.1565200E-15 GRAD(Rho)x -0.4262270E-16 GRAD(Rho)y 0.1452831E-15 GRAD(Rho)z -0.3968180E-16 Laplacian 0.8703185E+00 (-1/4)Del**2(Rho)) -0.2175796E+00 Diamond 0.3095809E+01 Metallicity 0.7403551E+01 Ellipticity 0.5976150E-02 Gb(Abramov) 0.4135300E+00 Vb(Abramov) -0.6094805E+00 Hb(Abramov) -0.1959504E+00 Ex_ueg -0.1109317E+00 Ec_ueg -0.1452694E-01 Delta_ex -0.1052873E+00 Delta_ec 0.1917830E-01 Delta_et -0.2656211E+00 Pxc 0.7636277E+01 Qxc -0.5489919E+01 3,-1 91 3 -1 -0.171784 2.936596 -3.290328 Rho 0.2426341E+00 |GRAD(Rho)| 0.6168029E-15 GRAD(Rho)x 0.2732189E-15 GRAD(Rho)y -0.2867715E-15 GRAD(Rho)z 0.4728206E-15 Laplacian 0.9086037E+00 (-1/4)Del**2(Rho)) -0.2271509E+00 Diamond 0.3221985E+01 Metallicity 0.7158550E+01 Ellipticity 0.3313349E-02 Gb(Abramov) 0.4224458E+00 Vb(Abramov) -0.6177407E+00 Hb(Abramov) -0.1952949E+00 Ex_ueg -0.1117689E+00 Ec_ueg -0.1462139E-01 Delta_ex -0.1099131E+00 Delta_ec 0.1968846E-01 Delta_et -0.2713910E+00 Pxc 0.7644202E+01 Qxc -0.5582617E+01 3,-1 92 3 -1 0.704568 -1.667758 1.877538 Rho 0.3943932E-01 |GRAD(Rho)| 0.8268967E-16 GRAD(Rho)x -0.3536040E-16 GRAD(Rho)y -0.4635769E-16 GRAD(Rho)z 0.5863607E-16 Laplacian 0.1538720E+00 (-1/4)Del**2(Rho)) -0.3846801E-01 Diamond 0.5423112E-01 Metallicity 0.2046456E+01 Ellipticity 0.8495973E-01 Gb(Abramov) 0.3876586E-01 Vb(Abramov) -0.3906371E-01 Hb(Abramov) -0.2978465E-03 Ex_ueg -0.9914960E-02 Ec_ueg -0.1840026E-02 Delta_ex -0.1180336E-01 Delta_ec 0.4353291E-02 Delta_et -0.4307452E-01 Pxc 0.5388489E+01 Qxc -0.2711364E+01 3,-1 93 3 +1 1.442669 2.200366 -0.961724 Rho 0.2693021E-01 |GRAD(Rho)| 0.3782281E-16 GRAD(Rho)x -0.4458556E-17 GRAD(Rho)y 0.3755675E-16 GRAD(Rho)z -0.4202144E-18 Laplacian 0.1033558E+00 (-1/4)Del**2(Rho)) -0.2583895E-01 Diamond 0.1156283E-01 Metallicity 0.1613162E+01 Ellipticity -0.1960967E+01 Gb(Abramov) 0.2417303E-01 Vb(Abramov) -0.2250711E-01 Hb(Abramov) 0.1665917E-02 Ex_ueg -0.5961716E-02 Ec_ueg -0.1186380E-02 Delta_ex -0.6221798E-02 Delta_ec 0.1154590E-02 Delta_et -0.1048393E-01 Pxc 0.5025134E+01 Qxc -0.5388753E+01 3,+1 94 3 +1 1.800838 0.572894 0.538439 Rho 0.6830998E-02 |GRAD(Rho)| 0.1953491E-16 GRAD(Rho)x -0.7668175E-17 GRAD(Rho)y 0.4732188E-17 GRAD(Rho)z -0.1733257E-16 Laplacian 0.2536809E-01 (-1/4)Del**2(Rho)) -0.6342022E-02 Diamond 0.4788430E-03 Metallicity 0.6680346E+00 Ellipticity -0.1373189E+01 Gb(Abramov) 0.4934130E-02 Vb(Abramov) -0.3526238E-02 Hb(Abramov) 0.1407892E-02 Ex_ueg -0.9572614E-03 Ec_ueg -0.2265395E-03 Delta_ex -0.1083295E-02 Delta_ec 0.3379251E-03 Delta_et -0.2192362E-02 Pxc 0.4225582E+01 Qxc -0.3205725E+01 3,+1 95 3 +1 2.244026 -0.998205 1.384730 Rho 0.2713744E-01 |GRAD(Rho)| 0.1030878E-14 GRAD(Rho)x 0.4664094E-15 GRAD(Rho)y 0.6113325E-15 GRAD(Rho)z 0.6866186E-15 Laplacian 0.1027010E+00 (-1/4)Del**2(Rho)) -0.2567526E-01 Diamond 0.1339057E-01 Metallicity 0.1644321E+01 Ellipticity -0.2811248E+01 Gb(Abramov) 0.2415323E-01 Vb(Abramov) -0.2263121E-01 Hb(Abramov) 0.1522027E-02 Ex_ueg -0.6022964E-02 Ec_ueg -0.1196922E-02 Delta_ex -0.6368885E-02 Delta_ec 0.1456294E-02 Delta_et -0.1316284E-01 Pxc 0.5032045E+01 Qxc -0.4373352E+01 3,+1 96 3 -1 0.868189 -2.963153 2.172491 Rho 0.1916731E+00 |GRAD(Rho)| 0.4033818E-13 GRAD(Rho)x -0.2368020E-13 GRAD(Rho)y 0.1696126E-13 GRAD(Rho)z 0.2790579E-13 Laplacian 0.7176351E+00 (-1/4)Del**2(Rho)) -0.1794088E+00 Diamond 0.1948510E+01 Metallicity 0.6118495E+01 Ellipticity 0.4680054E-01 Gb(Abramov) 0.3025578E+00 Vb(Abramov) -0.4257068E+00 Hb(Abramov) -0.1231490E+00 Ex_ueg -0.8162061E-01 Ec_ueg -0.1116272E-01 Delta_ex -0.8190719E-01 Delta_ec 0.1704366E-01 Delta_et -0.2333020E+00 Pxc 0.7311894E+01 Qxc -0.4805727E+01 3,-1 97 3 +1 1.394424 -2.215301 1.010757 Rho 0.2574629E-01 |GRAD(Rho)| 0.1174764E-13 GRAD(Rho)x 0.1713986E-14 GRAD(Rho)y 0.1004243E-13 GRAD(Rho)z -0.5849684E-14 Laplacian 0.9732439E-01 (-1/4)Del**2(Rho)) -0.2433110E-01 Diamond 0.1074487E-01 Metallicity 0.1589458E+01 Ellipticity -0.2125510E+01 Gb(Abramov) 0.2266628E-01 Vb(Abramov) -0.2100145E-01 Hb(Abramov) 0.1664821E-02 Ex_ueg -0.5614846E-02 Ec_ueg -0.1126362E-02 Delta_ex -0.5838706E-02 Delta_ec 0.1183508E-02 Delta_et -0.1062097E-01 Pxc 0.4984941E+01 Qxc -0.4933391E+01 3,+1 98 3 +1 1.832791 1.795967 1.839964 Rho 0.1107897E-01 |GRAD(Rho)| 0.2129491E-16 GRAD(Rho)x 0.1488644E-16 GRAD(Rho)y -0.1363882E-16 GRAD(Rho)z -0.6771238E-17 Laplacian 0.5133900E-01 (-1/4)Del**2(Rho)) -0.1283475E-01 Diamond 0.1782422E-02 Metallicity 0.7390343E+00 Ellipticity -0.1273695E+01 Gb(Abramov) 0.1013739E-01 Vb(Abramov) -0.7440023E-02 Hb(Abramov) 0.2697363E-02 Ex_ueg -0.1824109E-02 Ec_ueg -0.4172196E-03 Delta_ex -0.2451342E-02 Delta_ec 0.6311038E-03 Delta_et -0.4668561E-02 Pxc 0.4372059E+01 Qxc -0.3884214E+01 3,+1 99 3 -1 1.107809 -1.898935 3.267069 Rho 0.2009097E+00 |GRAD(Rho)| 0.2357414E-15 GRAD(Rho)x -0.2123952E-15 GRAD(Rho)y 0.6694948E-16 GRAD(Rho)z -0.7733072E-16 Laplacian 0.7471250E+00 (-1/4)Del**2(Rho)) -0.1867813E+00 Diamond 0.2165507E+01 Metallicity 0.6356549E+01 Ellipticity 0.3951300E-01 Gb(Abramov) 0.3224016E+00 Vb(Abramov) -0.4580219E+00 Hb(Abramov) -0.1356203E+00 Ex_ueg -0.8690664E-01 Ec_ueg -0.1177892E-01 Delta_ex -0.8642835E-01 Delta_ec 0.1774634E-01 Delta_et -0.2446986E+00 Pxc 0.7378152E+01 Qxc -0.4870208E+01 3,-1 100 3 -1 0.878235 1.846261 -3.063132 Rho 0.1514569E+00 |GRAD(Rho)| 0.4181713E-13 GRAD(Rho)x -0.3359444E-13 GRAD(Rho)y 0.2484546E-13 GRAD(Rho)z -0.1670254E-14 Laplacian 0.5715392E+00 (-1/4)Del**2(Rho)) -0.1428848E+00 Diamond 0.1184424E+01 Metallicity 0.5188583E+01 Ellipticity 0.1891855E-01 Gb(Abramov) 0.2188182E+00 Vb(Abramov) -0.2947515E+00 Hb(Abramov) -0.7593335E-01 Ex_ueg -0.5962619E-01 Ec_ueg -0.8536841E-02 Delta_ex -0.6164867E-01 Delta_ec 0.1468898E-01 Delta_et -0.1963215E+00 Pxc 0.6984574E+01 Qxc -0.4196932E+01 3,-1 101 3 +1 1.554734 1.032543 -2.176933 Rho 0.2725693E-01 |GRAD(Rho)| 0.3671342E-16 GRAD(Rho)x -0.5909358E-17 GRAD(Rho)y 0.4790954E-17 GRAD(Rho)z -0.3591659E-16 Laplacian 0.1033709E+00 (-1/4)Del**2(Rho)) -0.2584272E-01 Diamond 0.1277076E-01 Metallicity 0.1645672E+01 Ellipticity -0.2373203E+01 Gb(Abramov) 0.2431659E-01 Vb(Abramov) -0.2279045E-01 Hb(Abramov) 0.1526134E-02 Ex_ueg -0.6058350E-02 Ec_ueg -0.1203005E-02 Delta_ex -0.6341794E-02 Delta_ec 0.1329404E-02 Delta_et -0.1205514E-01 Pxc 0.5036014E+01 Qxc -0.4770404E+01 3,+1 102 3 -1 -0.654754 2.536775 -1.859244 Rho 0.9994572E-01 |GRAD(Rho)| 0.1588183E-12 GRAD(Rho)x 0.1077476E-12 GRAD(Rho)y -0.2553450E-13 GRAD(Rho)z -0.1138494E-12 Laplacian 0.4173391E+00 (-1/4)Del**2(Rho)) -0.1043348E+00 Diamond 0.5249313E+00 Metallicity 0.3554112E+01 Ellipticity 0.4029736E-01 Gb(Abramov) 0.1313594E+00 Vb(Abramov) -0.1583841E+00 Hb(Abramov) -0.2702465E-01 Ex_ueg -0.3425605E-01 Ec_ueg -0.5321764E-02 Delta_ex -0.4077209E-01 Delta_ec 0.1182887E-01 Delta_et -0.1471547E+00 Pxc 0.6436973E+01 Qxc -0.3446830E+01 3,-1 103 3 -1 1.704840 -1.719130 0.458743 Rho 0.4870262E-01 |GRAD(Rho)| 0.1410278E-15 GRAD(Rho)x -0.9391393E-16 GRAD(Rho)y 0.9882672E-16 GRAD(Rho)z 0.3608742E-16 Laplacian 0.2036877E+00 (-1/4)Del**2(Rho)) -0.5092193E-01 Diamond 0.1052216E+00 Metallicity 0.2197365E+01 Ellipticity 0.1673806E-01 Gb(Abramov) 0.5259696E-01 Vb(Abramov) -0.5427199E-01 Hb(Abramov) -0.1675034E-02 Ex_ueg -0.1313575E-01 Ec_ueg -0.2343286E-02 Delta_ex -0.1690514E-01 Delta_ec 0.6515934E-02 Delta_et -0.6835513E-01 Pxc 0.5605696E+01 Qxc -0.2594430E+01 3,-1 104 3 +1 1.572048 -1.010751 2.243036 Rho 0.2008589E-01 |GRAD(Rho)| 0.1313179E-16 GRAD(Rho)x -0.2308072E-17 GRAD(Rho)y 0.3792466E-17 GRAD(Rho)z 0.1235856E-16 Laplacian 0.7045241E-01 (-1/4)Del**2(Rho)) -0.1761310E-01 Diamond 0.5458285E-02 Metallicity 0.1451674E+01 Ellipticity -0.2045471E+01 Gb(Abramov) 0.1600348E-01 Vb(Abramov) -0.1439386E-01 Hb(Abramov) 0.1609620E-02 Ex_ueg -0.4032489E-02 Ec_ueg -0.8446306E-03 Delta_ex -0.3936822E-02 Delta_ec 0.8421515E-03 Delta_et -0.7170814E-02 Pxc 0.4774264E+01 Qxc -0.4674719E+01 3,+1 105 3 -1 1.712120 2.890432 0.664384 Rho 0.1234861E+00 |GRAD(Rho)| 0.3013432E-13 GRAD(Rho)x 0.2306841E-13 GRAD(Rho)y -0.2200046E-14 GRAD(Rho)z -0.1926358E-13 Laplacian 0.5411261E+00 (-1/4)Del**2(Rho)) -0.1352815E+00 Diamond 0.8984027E+00 Metallicity 0.3899525E+01 Ellipticity 0.1605022E-01 Gb(Abramov) 0.1781100E+00 Vb(Abramov) -0.2209384E+00 Hb(Abramov) -0.4282843E-01 Ex_ueg -0.4541605E-01 Ec_ueg -0.6768537E-02 Delta_ex -0.5582488E-01 Delta_ec 0.1508998E-01 Delta_et -0.1961159E+00 Pxc 0.6709877E+01 Qxc -0.3699467E+01 3,-1 106 3 -1 1.836178 3.086760 -0.852329 Rho 0.1021653E+00 |GRAD(Rho)| 0.1459923E-15 GRAD(Rho)x 0.1200957E-15 GRAD(Rho)y -0.1160096E-16 GRAD(Rho)z 0.8219608E-16 Laplacian 0.4166593E+00 (-1/4)Del**2(Rho)) -0.1041648E+00 Diamond 0.5511412E+00 Metallicity 0.3692646E+01 Ellipticity 0.1054645E-01 Gb(Abramov) 0.1335505E+00 Vb(Abramov) -0.1629362E+00 Hb(Abramov) -0.2938569E-01 Ex_ueg -0.3527412E-01 Ec_ueg -0.5456403E-02 Delta_ex -0.4112987E-01 Delta_ec 0.1213842E-01 Delta_et -0.1521507E+00 Pxc 0.6464720E+01 Qxc -0.3388403E+01 3,-1 107 3 -1 2.246443 -0.795009 3.042042 Rho 0.7899593E-01 |GRAD(Rho)| 0.2247084E-15 GRAD(Rho)x -0.1428369E-15 GRAD(Rho)y -0.1154201E-15 GRAD(Rho)z 0.1294978E-15 Laplacian 0.3382536E+00 (-1/4)Del**2(Rho)) -0.8456340E-01 Diamond 0.3301517E+00 Metallicity 0.2962865E+01 Ellipticity 0.3458011E-01 Gb(Abramov) 0.9813393E-01 Vb(Abramov) -0.1117045E+00 Hb(Abramov) -0.1357053E-01 Ex_ueg -0.2503368E-01 Ec_ueg -0.4071383E-02 Delta_ex -0.3155340E-01 Delta_ec 0.1049524E-01 Delta_et -0.1244714E+00 Pxc 0.6148692E+01 Qxc -0.3006450E+01 3,-1 108 3 +1 2.883629 0.013342 -0.030760 Rho 0.3528796E-02 |GRAD(Rho)| 0.2718967E-15 GRAD(Rho)x -0.2541419E-15 GRAD(Rho)y -0.6004118E-16 GRAD(Rho)z 0.7572826E-16 Laplacian 0.1299613E-01 (-1/4)Del**2(Rho)) -0.3249032E-02 Diamond 0.1491107E-03 Metallicity 0.4336875E+00 Ellipticity -0.1451697E+01 Gb(Abramov) 0.2400865E-02 Vb(Abramov) -0.1552699E-02 Hb(Abramov) 0.8481665E-03 Ex_ueg -0.3967837E-03 Ec_ueg -0.8416091E-04 Delta_ex -0.5450839E-03 Delta_ec 0.3018661E-03 Delta_et -0.1520391E-02 Pxc 0.4714585E+01 Qxc -0.1805714E+01 3,+1 109 3 -1 1.907927 -0.497358 1.667310 Rho 0.3636272E-01 |GRAD(Rho)| 0.3303095E-16 GRAD(Rho)x -0.1508375E-16 GRAD(Rho)y -0.2827639E-16 GRAD(Rho)z 0.7998109E-17 Laplacian 0.1505328E+00 (-1/4)Del**2(Rho)) -0.3763319E-01 Diamond 0.5203135E-01 Metallicity 0.1827017E+01 Ellipticity 0.8498102E-01 Gb(Abramov) 0.3654821E-01 Vb(Abramov) -0.3546323E-01 Hb(Abramov) 0.1084982E-02 Ex_ueg -0.8897340E-02 Ec_ueg -0.1676237E-02 Delta_ex -0.1161402E-01 Delta_ec 0.4793896E-02 Delta_et -0.4644321E-01 Pxc 0.5307923E+01 Qxc -0.2422669E+01 3,-1 110 3 -1 2.035668 0.566436 2.801323 Rho 0.9151392E-01 |GRAD(Rho)| 0.1430063E-15 GRAD(Rho)x -0.7661244E-16 GRAD(Rho)y -0.1164636E-15 GRAD(Rho)z -0.3189926E-16 Laplacian 0.4022038E+00 (-1/4)Del**2(Rho)) -0.1005510E+00 Diamond 0.4706233E+00 Metallicity 0.3184043E+01 Ellipticity 0.4387337E-01 Gb(Abramov) 0.1203937E+00 Vb(Abramov) -0.1402365E+00 Hb(Abramov) -0.1984277E-01 Ex_ueg -0.3045799E-01 Ec_ueg -0.4813929E-02 Delta_ex -0.3880732E-01 Delta_ec 0.1216209E-01 Delta_et -0.1491334E+00 Pxc 0.6327054E+01 Qxc -0.3190844E+01 3,-1 111 3 -1 2.190858 0.951264 -2.989085 Rho 0.1239084E+00 |GRAD(Rho)| 0.4330563E-12 GRAD(Rho)x -0.3025518E-12 GRAD(Rho)y 0.2195487E-12 GRAD(Rho)z -0.2186287E-12 Laplacian 0.5084882E+00 (-1/4)Del**2(Rho)) -0.1271221E+00 Diamond 0.8369610E+00 Metallicity 0.4173496E+01 Ellipticity 0.3692753E-01 Gb(Abramov) 0.1731719E+00 Vb(Abramov) -0.2192218E+00 Hb(Abramov) -0.4604988E-01 Ex_ueg -0.4562322E-01 Ec_ueg -0.6794849E-02 Delta_ex -0.5236240E-01 Delta_ec 0.1392255E-01 Delta_et -0.1806479E+00 Pxc 0.6714383E+01 Qxc -0.3760977E+01 3,-1 112 3 -1 1.946079 0.675672 -1.690687 Rho 0.4097262E-01 |GRAD(Rho)| 0.2346111E-15 GRAD(Rho)x -0.1750275E-15 GRAD(Rho)y 0.5357018E-16 GRAD(Rho)z 0.1467582E-15 Laplacian 0.1721243E+00 (-1/4)Del**2(Rho)) -0.4303108E-01 Diamond 0.7008955E-01 Metallicity 0.1949517E+01 Ellipticity 0.3022298E-01 Gb(Abramov) 0.4266903E-01 Vb(Abramov) -0.4230698E-01 Hb(Abramov) 0.3620538E-03 Ex_ueg -0.1043222E-01 Ec_ueg -0.1922314E-02 Delta_ex -0.1367839E-01 Delta_ec 0.5489963E-02 Delta_et -0.5496117E-01 Pxc 0.5426908E+01 Qxc -0.2491527E+01 3,-1 113 3 -1 3.018121 0.694481 1.762745 Rho 0.1449727E+00 |GRAD(Rho)| 0.1606283E-13 GRAD(Rho)x -0.5237781E-15 GRAD(Rho)y -0.1267034E-13 GRAD(Rho)z 0.9859138E-14 Laplacian 0.6143321E+00 (-1/4)Del**2(Rho)) -0.1535830E+00 Diamond 0.1219576E+01 Metallicity 0.4487664E+01 Ellipticity 0.1015663E-01 Gb(Abramov) 0.2172602E+00 Vb(Abramov) -0.2809374E+00 Hb(Abramov) -0.6367717E-01 Ex_ueg -0.5624709E-01 Ec_ueg -0.8122475E-02 Delta_ex -0.6568040E-01 Delta_ec 0.1617637E-01 Delta_et -0.2153033E+00 Pxc 0.6924870E+01 Qxc -0.4060268E+01 3,-1 114 3 +1 2.288122 1.489774 -1.104109 Rho 0.2177221E-01 |GRAD(Rho)| 0.3150121E-16 GRAD(Rho)x 0.2685488E-16 GRAD(Rho)y 0.1623560E-16 GRAD(Rho)z 0.2747183E-17 Laplacian 0.7426742E-01 (-1/4)Del**2(Rho)) -0.1856686E-01 Diamond 0.7208897E-02 Metallicity 0.1575140E+01 Ellipticity -0.3100971E+01 Gb(Abramov) 0.1725214E-01 Vb(Abramov) -0.1593742E-01 Hb(Abramov) 0.1314720E-02 Ex_ueg -0.4490091E-02 Ec_ueg -0.9276150E-03 Delta_ex -0.4344991E-02 Delta_ec 0.1068585E-02 Delta_et -0.9177574E-02 Pxc 0.4840468E+01 Qxc -0.4066117E+01 3,+1 115 3 -1 2.694136 -1.844040 -0.762409 Rho 0.1231202E+00 |GRAD(Rho)| 0.4279104E-15 GRAD(Rho)x 0.1224064E-15 GRAD(Rho)y 0.2555329E-15 GRAD(Rho)z -0.3206663E-15 Laplacian 0.5198605E+00 (-1/4)Del**2(Rho)) -0.1299651E+00 Diamond 0.8614783E+00 Metallicity 0.4039010E+01 Ellipticity 0.4841423E-01 Gb(Abramov) 0.1741318E+00 Vb(Abramov) -0.2182986E+00 Hb(Abramov) -0.4416671E-01 Ex_ueg -0.4523667E-01 Ec_ueg -0.6745740E-02 Delta_ex -0.5361223E-01 Delta_ec 0.1454057E-01 Delta_et -0.1889301E+00 Pxc 0.6705961E+01 Qxc -0.3687078E+01 3,-1 116 3 -1 2.986701 -2.041820 0.727650 Rho 0.1153232E+00 |GRAD(Rho)| 0.9622647E-14 GRAD(Rho)x 0.2699609E-14 GRAD(Rho)y -0.8160668E-14 GRAD(Rho)z -0.4325614E-14 Laplacian 0.4735269E+00 (-1/4)Del**2(Rho)) -0.1183817E+00 Diamond 0.7160216E+00 Metallicity 0.3976150E+01 Ellipticity 0.3785890E-02 Gb(Abramov) 0.1573717E+00 Vb(Abramov) -0.1963618E+00 Hb(Abramov) -0.3899001E-01 Ex_ueg -0.4145789E-01 Ec_ueg -0.6262279E-02 Delta_ex -0.4795569E-01 Delta_ec 0.1320875E-01 Delta_et -0.1692220E+00 Pxc 0.6620256E+01 Qxc -0.3630602E+01 3,-1 117 3 -1 3.178855 -0.876898 1.879632 Rho 0.1440858E+00 |GRAD(Rho)| 0.6807084E-15 GRAD(Rho)x -0.1348070E-15 GRAD(Rho)y 0.6253949E-15 GRAD(Rho)z 0.2325343E-15 Laplacian 0.5686366E+00 (-1/4)Del**2(Rho)) -0.1421591E+00 Diamond 0.1119160E+01 Metallicity 0.4798961E+01 Ellipticity 0.2072897E-01 Gb(Abramov) 0.2084754E+00 Vb(Abramov) -0.2747918E+00 Hb(Abramov) -0.6631631E-01 Ex_ueg -0.5578877E-01 Ec_ueg -0.8066004E-02 Delta_ex -0.6068947E-01 Delta_ec 0.1496897E-01 Delta_et -0.1989912E+00 Pxc 0.6916532E+01 Qxc -0.4054353E+01 3,-1 118 3 -1 2.915106 -0.447168 -1.897503 Rho 0.1400704E+00 |GRAD(Rho)| 0.4708546E-15 GRAD(Rho)x 0.2947039E-16 GRAD(Rho)y -0.4698119E-15 GRAD(Rho)z 0.1059808E-16 Laplacian 0.6012613E+00 (-1/4)Del**2(Rho)) -0.1503153E+00 Diamond 0.1127514E+01 Metallicity 0.4329730E+01 Ellipticity 0.2509670E-01 Gb(Abramov) 0.2086810E+00 Vb(Abramov) -0.2670467E+00 Hb(Abramov) -0.5836568E-01 Ex_ueg -0.5372549E-01 Ec_ueg -0.7810942E-02 Delta_ex -0.6355437E-01 Delta_ec 0.1561757E-01 Delta_et -0.2060625E+00 Pxc 0.6878235E+01 Qxc -0.4069415E+01 3,-1 119 3 -1 3.024001 3.523483 0.122164 Rho 0.2213354E+00 |GRAD(Rho)| 0.5235953E-13 GRAD(Rho)x -0.2973446E-13 GRAD(Rho)y -0.4212223E-13 GRAD(Rho)z -0.9115891E-14 Laplacian 0.8184132E+00 (-1/4)Del**2(Rho)) -0.2046033E+00 Diamond 0.2620677E+01 Metallicity 0.6819072E+01 Ellipticity 0.1294643E-02 Gb(Abramov) 0.3689363E+00 Vb(Abramov) -0.5332694E+00 Hb(Abramov) -0.1643330E+00 Ex_ueg -0.9888252E-01 Ec_ueg -0.1315843E-01 Delta_ex -0.9679100E-01 Delta_ec 0.1845588E-01 Delta_et -0.2545064E+00 Pxc 0.7514764E+01 Qxc -0.5244453E+01 3,-1 120 3 -1 1.732327 1.818679 -0.505676 Rho 0.3839414E-01 |GRAD(Rho)| 0.1743668E-15 GRAD(Rho)x 0.1146614E-15 GRAD(Rho)y 0.9838796E-16 GRAD(Rho)z 0.8704238E-16 Laplacian 0.1580073E+00 (-1/4)Del**2(Rho)) -0.3950182E-01 Diamond 0.5905563E-01 Metallicity 0.1905655E+01 Ellipticity 0.3655630E-01 Gb(Abramov) 0.3888069E-01 Vb(Abramov) -0.3825956E-01 Hb(Abramov) 0.6211324E-03 Ex_ueg -0.9566176E-02 Ec_ueg -0.1784182E-02 Delta_ex -0.1236835E-01 Delta_ec 0.5058278E-02 Delta_et -0.4974690E-01 Pxc 0.5361659E+01 Qxc -0.2445169E+01 3,-1 121 3 -1 3.075725 2.263686 -0.800949 Rho 0.1063022E+00 |GRAD(Rho)| 0.1868672E-15 GRAD(Rho)x -0.1220608E-15 GRAD(Rho)y -0.5326143E-17 GRAD(Rho)z 0.1413935E-15 Laplacian 0.4425138E+00 (-1/4)Del**2(Rho)) -0.1106285E+00 Diamond 0.6105042E+00 Metallicity 0.3714699E+01 Ellipticity 0.2784933E-01 Gb(Abramov) 0.1422442E+00 Vb(Abramov) -0.1738599E+00 Hb(Abramov) -0.3161575E-01 Ex_ueg -0.3719132E-01 Ec_ueg -0.5708375E-02 Delta_ex -0.4402943E-01 Delta_ec 0.1268091E-01 Delta_et -0.1600965E+00 Pxc 0.6515220E+01 Qxc -0.3472102E+01 3,-1 122 3 -1 3.299782 1.181451 -1.926970 Rho 0.1673085E+00 |GRAD(Rho)| 0.2872337E-12 GRAD(Rho)x -0.1002426E-12 GRAD(Rho)y -0.2139124E-12 GRAD(Rho)z -0.1633894E-12 Laplacian 0.6450159E+00 (-1/4)Del**2(Rho)) -0.1612540E+00 Diamond 0.1518781E+01 Metallicity 0.5427160E+01 Ellipticity 0.2957789E-01 Gb(Abramov) 0.2533611E+00 Vb(Abramov) -0.3454683E+00 Hb(Abramov) -0.9210718E-01 Ex_ueg -0.6808879E-01 Ec_ueg -0.9560561E-02 Delta_ex -0.7141222E-01 Delta_ec 0.1635812E-01 Delta_et -0.2220386E+00 Pxc 0.7121840E+01 Qxc -0.4365552E+01 3,-1 123 3 -1 2.842060 2.009905 0.606782 Rho 0.1266733E+00 |GRAD(Rho)| 0.3409221E-15 GRAD(Rho)x 0.7754756E-16 GRAD(Rho)y -0.2639761E-15 GRAD(Rho)z 0.2013228E-15 Laplacian 0.5338251E+00 (-1/4)Del**2(Rho)) -0.1334563E+00 Diamond 0.9125006E+00 Metallicity 0.4124356E+01 Ellipticity 0.4122402E-01 Gb(Abramov) 0.1807077E+00 Vb(Abramov) -0.2279592E+00 Hb(Abramov) -0.4725145E-01 Ex_ueg -0.4698566E-01 Ec_ueg -0.6967452E-02 Delta_ex -0.5538881E-01 Delta_ec 0.1476885E-01 Delta_et -0.1927610E+00 Pxc 0.6743593E+01 Qxc -0.3750380E+01 3,-1 124 3 -1 1.830532 -3.003963 0.820480 Rho 0.7300351E-01 |GRAD(Rho)| 0.9605739E-16 GRAD(Rho)x 0.4029505E-16 GRAD(Rho)y 0.3679850E-16 GRAD(Rho)z -0.7905189E-16 Laplacian 0.3012405E+00 (-1/4)Del**2(Rho)) -0.7531012E-01 Diamond 0.2663782E+00 Metallicity 0.2917020E+01 Ellipticity 0.2026697E-01 Gb(Abramov) 0.8682027E-01 Vb(Abramov) -0.9833042E-01 Hb(Abramov) -0.1151015E-01 Ex_ueg -0.2253426E-01 Ec_ueg -0.3721202E-02 Delta_ex -0.2759459E-01 Delta_ec 0.9456548E-02 Delta_et -0.1100680E+00 Pxc 0.6055641E+01 Qxc -0.2918041E+01 3,-1 125 3 -1 3.048190 -3.302437 -0.196734 Rho 0.2189267E+00 |GRAD(Rho)| 0.6584496E-08 GRAD(Rho)x 0.4078478E-08 GRAD(Rho)y -0.5050637E-08 GRAD(Rho)z -0.1101214E-08 Laplacian 0.8242430E+00 (-1/4)Del**2(Rho)) -0.2060608E+00 Diamond 0.2595083E+01 Metallicity 0.6648483E+01 Ellipticity 0.2424685E-02 Gb(Abramov) 0.3657058E+00 Vb(Abramov) -0.5253508E+00 Hb(Abramov) -0.1596450E+00 Ex_ueg -0.9745037E-01 Ec_ueg -0.1299456E-01 Delta_ex -0.9714624E-01 Delta_ec 0.1854075E-01 Delta_et -0.2551101E+00 Pxc 0.7499322E+01 Qxc -0.5239608E+01 3,-1 126 3 -1 3.558272 0.068737 3.072766 Rho 0.2200215E+00 |GRAD(Rho)| 0.2142881E-14 GRAD(Rho)x -0.1635085E-14 GRAD(Rho)y -0.3900688E-15 GRAD(Rho)z -0.1329015E-14 Laplacian 0.8128126E+00 (-1/4)Del**2(Rho)) -0.2032031E+00 Diamond 0.2585347E+01 Metallicity 0.6798265E+01 Ellipticity 0.5133978E-02 Gb(Abramov) 0.3657069E+00 Vb(Abramov) -0.5282107E+00 Hb(Abramov) -0.1625038E+00 Ex_ueg -0.9810067E-01 Ec_ueg -0.1306900E-01 Delta_ex -0.9598767E-01 Delta_ec 0.1837336E-01 Delta_et -0.2533359E+00 Pxc 0.7506362E+01 Qxc -0.5224284E+01 3,-1 127 3 -1 -4.017747 -1.503908 1.073538 Rho 0.3379042E+00 |GRAD(Rho)| 0.1234371E-13 GRAD(Rho)x 0.7902176E-14 GRAD(Rho)y -0.5264418E-14 GRAD(Rho)z 0.7887252E-14 Laplacian -0.1703632E+01 (-1/4)Del**2(Rho)) 0.4259081E+00 Diamond 0.6273661E+01 Metallicity -0.6630708E+01 Ellipticity 0.7615014E-03 Gb(Abramov) 0.1867399E+00 Vb(Abramov) -0.7993880E+00 Hb(Abramov) -0.6126481E+00 Ex_ueg -0.1738240E+00 Ec_ueg -0.2147066E-01 Delta_ex 0.1735884E+00 Delta_ec 0.5895076E-01 Delta_et -0.1432780E+01 Pxc 0.8095888E+01 Qxc 0.2944634E+01 3,-1 128 3 -1 -1.825232 2.779545 -0.475442 Rho 0.1714826E+00 |GRAD(Rho)| 0.2928583E-15 GRAD(Rho)x 0.8939247E-16 GRAD(Rho)y 0.1486272E-15 GRAD(Rho)z 0.2359766E-15 Laplacian 0.7248247E+00 (-1/4)Del**2(Rho)) -0.1812062E+00 Diamond 0.1688094E+01 Metallicity 0.5032075E+01 Ellipticity 0.3962464E-01 Gb(Abramov) 0.2727780E+00 Vb(Abramov) -0.3643497E+00 Hb(Abramov) -0.9157178E-01 Ex_ueg -0.7036315E-01 Ec_ueg -0.9832613E-02 Delta_ex -0.8015871E-01 Delta_ec 0.1722760E-01 Delta_et -0.2317367E+00 Pxc 0.7156098E+01 Qxc -0.4652923E+01 3,-1 129 3 -1 -1.068036 0.241038 -2.524996 Rho 0.3044004E+00 |GRAD(Rho)| 0.5065839E-15 GRAD(Rho)x 0.8356082E-16 GRAD(Rho)y -0.4958124E-15 GRAD(Rho)z 0.6176458E-16 Laplacian -0.1509925E+01 (-1/4)Del**2(Rho)) 0.3774812E+00 Diamond 0.5123445E+01 Metallicity -0.6286369E+01 Ellipticity 0.1270489E-02 Gb(Abramov) 0.1438436E+00 Vb(Abramov) -0.6651684E+00 Hb(Abramov) -0.5213248E+00 Ex_ueg -0.1512326E+00 Ec_ueg -0.1900464E-01 Delta_ex 0.1468385E+00 Delta_ec 0.5375301E-01 Delta_et -0.1246247E+01 Pxc 0.7957669E+01 Qxc 0.2731727E+01 3,-1 130 3 -1 3.582487 0.243029 -3.135616 Rho 0.2185408E+00 |GRAD(Rho)| 0.8995017E-16 GRAD(Rho)x 0.6505213E-16 GRAD(Rho)y -0.5995638E-16 GRAD(Rho)z -0.1626303E-16 Laplacian 0.8178337E+00 (-1/4)Del**2(Rho)) -0.2044584E+00 Diamond 0.2569674E+01 Metallicity 0.6680910E+01 Ellipticity 0.6928380E-02 Gb(Abramov) 0.3639670E+00 Vb(Abramov) -0.5234756E+00 Hb(Abramov) -0.1595086E+00 Ex_ueg -0.9722136E-01 Ec_ueg -0.1296833E-01 Delta_ex -0.9634821E-01 Delta_ec 0.1840832E-01 Delta_et -0.2532733E+00 Pxc 0.7496832E+01 Qxc -0.5233951E+01 3,-1 131 3 -1 0.338792 -2.643651 -1.187631 Rho 0.3205378E+00 |GRAD(Rho)| 0.3012464E-15 GRAD(Rho)x -0.1352538E-15 GRAD(Rho)y -0.2356619E-15 GRAD(Rho)z -0.1300741E-15 Laplacian -0.1611369E+01 (-1/4)Del**2(Rho)) 0.4028422E+00 Diamond 0.5648147E+01 Metallicity -0.6420224E+01 Ellipticity 0.1509014E-02 Gb(Abramov) 0.1624947E+00 Vb(Abramov) -0.7278317E+00 Hb(Abramov) -0.5653369E+00 Ex_ueg -0.1620158E+00 Ec_ueg -0.2018455E-01 Delta_ex 0.1605514E+00 Delta_ec 0.5625345E-01 Delta_et -0.1336134E+01 Pxc 0.8026722E+01 Qxc 0.2854072E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 92 72 99 96 80 125 86 78 102 91 100 88 60 90 87 89 66 71 103 115 83 116 124 119 120 123 105 121 106 51 64 128 53 63 48 49 59 56 61 54 109 126 113 110 117 107 112 118 130 122 111 74 45 75 68 85 73 65 77 127 129 131 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 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 36 42 44 36 35 36 43 42 44 2.473153 1.876419 1.809924 1.829757 1.744131 1.779094 2.332173 1.932561 2.069438 1.738782 1.922732 1.892431 2.514420 1.742010 1.829665 1.904921 1.891275 2.183821 2.380989 1.986073 1.977683 2.023838 2.199004 1.775625 2.478325 1.977451 1.980765 2.051736 2.071831 1.741968 2.464188 1.856377 1.857303 1.805337 2.343614 1.975666 2.033822 2.101434 2.084174 1.766804 2.496323 1.777781 1.922990 2.098226 1.938626 2.163189 2.447687 1.934388 1.779910 1.878669 1.991927 1.721139 3.196260 1.680675 1.679473 1.795196 1.732160 2.512557 1.729420 0.975718 1.010531 0.994699 2.474839 1.876524 1.810127 1.830048 1.744138 1.779107 2.333715 1.934239 2.069615 1.738791 1.923241 1.893000 2.515682 1.742015 1.829921 1.905182 1.891831 2.184830 2.382906 1.986193 1.979009 2.024182 2.199685 1.775625 2.479965 1.977607 1.981057 2.052310 2.072209 1.741972 2.465915 1.856558 1.857631 1.805600 2.346049 1.976658 2.033940 2.102007 2.084603 1.766835 2.498389 1.777789 1.923203 2.098418 1.938964 2.163948 2.449443 1.934528 1.779916 1.878818 1.992410 1.721202 3.202894 1.680697 1.684049 1.802756 1.732176 2.515920 1.729493 0.975842 1.010619 0.994766 29 24 24 23 23 24 28 26 27 23 25 25 30 22 26 25 26 29 28 25 26 25 26 23 29 26 27 25 27 21 31 23 24 28 30 26 28 28 28 24 29 25 26 26 25 27 28 25 25 27 25 23 35 21 24 24 23 29 24 19 20 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 Ta W O O Ta Ta Ta 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 2.4684 -0.9057 2.4559 2.4420 2.2268 2.2616 2.4756 -0.8972 -0.8055 2.2981 2.2291 2.2713 -1.1001 -0.9074 -1.1135 -1.1063 -0.8083 -1.0465 -0.9017 -1.0142 -0.8068 -0.9548 -0.7894 -1.0213 -0.9931 -0.7839 -0.9895 -0.8517 -1.0388 -0.9120 -1.0125 -0.9839 -0.9507 -1.0016 -0.9998 2.2969 -0.8724 -0.9327 -0.9630 -0.9811 -0.8144 0.2720 0.2827 0.2793 2.0877 1.9471 2.1166 2.1138 2.1264 2.1098 2.0821 1.9483 1.9656 2.1131 2.1158 2.0968 1.9329 1.9604 1.9288 1.9317 1.8780 1.9210 1.9480 1.9252 1.9660 1.9371 1.8750 1.9267 1.9283 1.9650 1.9295 1.8684 1.9317 1.9487 1.9395 1.9429 1.9522 1.9385 1.9397 0.8744 1.9521 1.9538 1.9466 1.9409 1.9648 0.5616 0.6080 0.5663 6.0993 4.9303 6.0996 6.1029 6.0809 6.0708 6.0967 4.9200 4.8045 6.0790 6.0734 6.0608 5.1329 4.9107 5.1504 5.1402 4.9008 5.1026 4.9250 5.0633 4.8057 4.9868 4.8845 5.0690 5.0362 4.7835 5.0316 4.9553 5.0809 4.9346 5.0425 5.0092 4.9633 5.0324 5.0314 1.2674 4.8898 4.9425 4.9845 5.0114 4.8145 0.1664 0.1093 0.1544 3.3173 0.0283 3.2990 3.3125 2.5327 2.5240 3.3182 0.0289 0.0355 2.4764 2.5486 2.5395 0.0343 0.0363 0.0342 0.0344 0.0294 0.0230 0.0287 0.0257 0.0350 0.0309 0.0300 0.0256 0.0287 0.0355 0.0285 0.0280 0.0261 0.0288 0.0305 0.0318 0.0353 0.0308 0.0287 10.5613 0.0304 0.0364 0.0319 0.0288 0.0351 0.0000 0.0000 0.0000 14.0273 0.0000 14.0289 14.0287 14.0332 14.0338 14.0274 0.0000 0.0000 14.0334 14.0331 14.0317 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 Ta W O O Ta Ta Ta 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 2.437167 -0.978115 2.511554 2.485439 2.366753 2.370292 2.441150 -0.966468 -0.842748 2.391510 2.353341 2.310697 -1.110065 -0.842668 -1.115710 -1.106199 -0.624129 -1.053036 -0.972180 -1.027914 -0.840383 -0.960626 -0.641559 -1.007334 -0.982578 -0.820875 -0.997383 -0.687972 -1.037468 -0.982427 -0.997577 -0.964150 -0.931974 -0.981866 -0.990189 2.293779 -0.927929 -0.916681 -0.959521 -0.972989 -0.852687 0.030862 0.081306 0.019552 1.921603 -0.887511 1.960817 1.932539 1.875740 1.858384 1.919999 -0.887334 -0.730222 1.881806 1.852026 1.840236 -0.778114 -0.662334 -0.775494 -0.773994 -0.832672 -0.800925 -0.893498 -0.794822 -0.736799 -0.741645 -0.779340 -0.751665 -0.737570 -0.701943 -0.743852 -0.875482 -0.868447 -0.898456 -0.850470 -0.789617 -0.775349 -0.801503 -0.814430 1.683830 -0.838856 -0.766170 -0.795393 -0.806618 -0.741419 0.263545 0.361362 0.280057 2.015996 -0.871972 2.067181 2.020606 1.975835 1.965837 2.019310 -0.860909 -0.718689 2.026399 1.955631 1.979135 -0.846874 -0.691629 -0.834697 -0.841884 -0.872833 -0.912044 -0.866895 -0.883675 -0.705136 -0.809690 -0.820509 -0.864688 -0.837967 -0.688325 -0.827882 -0.927614 -0.941717 -0.897076 -0.881804 -0.831977 -0.784324 -0.848714 -0.869380 1.679144 -0.849352 -0.778056 -0.821259 -0.864334 -0.731050 0.320109 0.391609 0.366163 -28.55225393 -12.27012905 -13.23143338 33.77659101 -11.90110296 29.60529635 24.55463437 2.67229671 16.12567183 9.22880624 -298.2828 337.8267 -51.4528 -333.1185 -31.3814 -376.4087 Jun20-2024 04:24:16 Nodes: 1 Procs: 1 Jun20-2024 04:24:18 Nodes: 1 Procs: 1 0 Jun20-2024 04:24:20 Nodes: 1 Procs: 1 Jun20-2024 04:24:21 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun20-2024 04:24:24 Nodes: 1 Procs: 1 Jun20-2024 04:24:26 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun20-2024 04:24:30 Nodes: 1 Procs: 1 Jun20-2024 04:24:31 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun20-2024 04:24:33 Nodes: 1 Procs: 1 Jun20-2024 04:24:35 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun20-2024 04:24:40 Nodes: 1 Procs: 5 *** (NO TITLE) *** -5 -13.27827698 -13.59846220 -13.57159096 -13.59814270 -13.69808813 -13.74455038 -13.76824180 -13.77626060 -13.78610516 -13.78952408 -13.79170949 -13.79581410 -13.79688745 -13.79933875 -13.80088844 -13.80172538 -13.80559640 -13.80992590 -13.81208941 -13.80776677 -13.81564484 -13.80882523 -13.81472951 -13.81749008 -13.81825989 -13.81848185 -13.81841584 -13.81941736 -13.81979140 -13.82002385 -13.82024311 -13.82047469 -13.82056890 -13.82066059 -13.82071944 -13.82077385 -13.82084976 -13.82091686 -13.82099504 -13.82107360 -13.82117860 -13.82127860 -13.82138138 -13.82147517 -13.81811010 -13.82128140 -13.82195943 -13.82200272 -13.82229663 -13.82238271 -13.82219077 -13.82134935 -13.82314531 -13.82418637 -13.82604417 -13.82719090 -13.82909166 -13.83113133 -13.82860744 -13.83093688 -13.83213294 -13.83182674 -13.83231890 -13.83203802 -13.83247326 -13.83251531 -13.83258673 -13.83263515 -13.83242545 -13.83269499 -13.83270040 -13.83274667 -13.83275380 -13.83276274 -13.83276183 -13.83276414 -13.83276695 GEOMETRY CONVERGED