ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:21 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.52 0.06 0.89 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 Jun10-2024 15:28:21 Nodes: 1 Procs: 1 Jun10-2024 15:28:25 Nodes: 1 Procs: 1 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:31 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.00 0.05 1.48 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 15:28:21 Nodes: 1 Procs: 1 Jun10-2024 15:28:25 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:31 Nodes: 1 Procs: 1 Jun10-2024 15:28:36 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:43 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.08 0.04 1.45 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 15:28:21 Nodes: 1 Procs: 1 Jun10-2024 15:28:25 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:31 Nodes: 1 Procs: 1 Jun10-2024 15:28:36 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun10-2024 15:28:43 Nodes: 1 Procs: 1 Jun10-2024 15:28:48 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:54 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.70 0.03 1.08 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 15:28:21 Nodes: 1 Procs: 1 Jun10-2024 15:28:25 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:31 Nodes: 1 Procs: 1 Jun10-2024 15:28:36 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun10-2024 15:28:43 Nodes: 1 Procs: 1 Jun10-2024 15:28:48 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Jun10-2024 15:28:54 Nodes: 1 Procs: 1 Jun10-2024 15:28:59 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:29:06 Hydrogen (TZP) c10-13 c10-13 c10-13 c10-13 c10-13 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.81 0.05 2.21 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 15:28:21 Nodes: 1 Procs: 1 Jun10-2024 15:28:25 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:31 Nodes: 1 Procs: 1 Jun10-2024 15:28:36 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun10-2024 15:28:43 Nodes: 1 Procs: 1 Jun10-2024 15:28:48 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Jun10-2024 15:28:54 Nodes: 1 Procs: 1 Jun10-2024 15:28:59 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun10-2024 15:29:06 Nodes: 1 Procs: 1 Jun10-2024 15:29:22 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:29:30 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP 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 15:29:22 1 1 Tungsten TZP 4d t21.O ADF 2019.304 Jun10-2024 15:28:59 1 1 Oxygen TZP 1s t21.Mo ADF 2019.304 Jun10-2024 15:28:48 1 1 Molybdenum TZP 3d t21.As ADF 2019.304 Jun10-2024 15:28:36 1 1 Arsenic TZP 3p t21.H ADF 2019.304 Jun10-2024 15:28:25 1 1 Hydrogen TZP 1 1 -14.29330093 0.79238145 0.00100000 F 0.10501850 0.00066667 F 0.79238145 0.10501850 0.30094861 0.01000000 F 0.06281215 0.00666667 F Cartesian 1921.8611999999976 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-0.358030 1 3 -3 0.634939 -3.054298 -1.884186 Rho 0.4361415E+07 3,-3 2 3 -3 -0.470054 3.121123 1.714261 Rho 0.4361414E+07 3,-3 3 3 -3 -0.087835 -0.125380 3.594160 Rho 0.4361415E+07 3,-3 4 3 -3 0.415042 -3.084780 1.862535 Rho 0.4361415E+07 3,-3 5 3 -3 -0.463209 3.141432 -1.707549 Rho 0.4361414E+07 3,-3 6 3 -3 -0.075064 0.102007 -5.320802 Rho 0.3193704E+03 3,-3 7 3 -3 3.907645 3.623260 0.021403 Rho 0.3194116E+03 3,-3 8 3 -3 0.010473 0.137127 5.330065 Rho 0.3192343E+03 3,-3 9 3 -3 0.471586 -0.728753 -1.372262 Rho 0.3190400E+03 3,-3 10 3 -3 -1.995992 0.021334 -0.005874 Rho 0.3192335E+03 3,-3 11 3 -3 0.215465 1.634467 0.006838 Rho 0.3189812E+03 3,-3 12 3 -3 0.436453 -0.758123 1.382641 Rho 0.3190281E+03 3,-3 13 3 -3 -1.300641 -3.131949 1.371654 Rho 0.3191952E+03 3,-3 14 3 -3 0.068890 1.710879 -2.933751 Rho 0.3188990E+03 3,-3 15 3 -3 -1.817784 -0.230154 3.290305 Rho 0.3192772E+03 3,-3 16 3 -3 2.943181 1.344351 -1.370911 Rho 0.3190039E+03 3,-3 17 3 -3 -2.180929 2.244871 -1.594677 Rho 0.3187211E+03 3,-3 18 3 -3 3.216583 -0.872638 -0.015596 Rho 0.3189955E+03 3,-3 19 3 -3 -2.194952 2.255027 1.571359 Rho 0.3187213E+03 3,-3 20 3 -3 0.986185 -3.298706 0.011323 Rho 0.3188477E+03 3,-3 21 3 -3 0.069214 1.711400 2.909655 Rho 0.3188298E+03 3,-3 22 3 -3 -1.240768 -3.114718 -1.352291 Rho 0.3187131E+03 3,-3 23 3 -3 2.936084 1.305978 1.291922 Rho 0.3190909E+03 3,-3 24 3 -3 -1.844592 -0.255353 -3.230509 Rho 0.3194306E+03 3,-3 25 3 -3 2.048629 -0.161719 -3.431403 Rho 0.3191607E+03 3,-3 26 3 -3 -0.878188 4.424209 -2.813518 Rho 0.3192913E+03 3,-3 27 3 -3 1.373105 3.512900 -1.356524 Rho 0.3190057E+03 3,-3 28 3 -3 0.203579 -2.077935 3.517720 Rho 0.3189051E+03 3,-3 29 3 -3 2.462547 -2.416464 -2.058184 Rho 0.3189904E+03 3,-3 30 3 -3 -0.862452 4.002961 -0.004794 Rho 0.3189440E+03 3,-3 31 3 -3 2.452941 -2.449069 2.076775 Rho 0.3190968E+03 3,-3 32 3 -3 0.710226 -4.684180 2.523534 Rho 0.3192430E+03 3,-3 33 3 -3 2.061479 -0.096565 3.384370 Rho 0.3191024E+03 3,-3 34 3 -3 0.164682 -2.118639 -3.476279 Rho 0.3189949E+03 3,-3 35 3 -3 1.373652 3.531356 1.341623 Rho 0.3189960E+03 3,-3 36 3 -3 0.861040 -4.667425 -2.517884 Rho 0.3192743E+03 3,-3 37 3 -3 4.671337 -0.653264 -2.502380 Rho 0.3193994E+03 3,-3 38 3 -3 -0.885442 4.412753 2.809234 Rho 0.3192934E+03 3,-3 39 3 -3 4.666084 -0.744073 2.481491 Rho 0.3193798E+03 3,-3 40 3 -3 3.016451 -0.700317 1.920888 Rho 0.1240650E+06 3,-3 41 3 -3 -0.139914 -0.103366 -3.584456 Rho 0.1240648E+06 3,-3 42 3 -3 2.523993 2.572675 0.023968 Rho 0.1240649E+06 3,-3 43 3 -3 3.033925 -0.548803 -1.926483 Rho 0.1240650E+06 3,-3 44 3 -3 -0.313097 -0.031425 -0.000898 Rho 0.4276098E+05 3,-3 45 3 -3 -2.223719 1.375074 1.086685 Rho 0.4316001E+00 3,-3 46 3 -3 -2.214463 1.370704 -1.100964 Rho 0.4321969E+00 3,-3 47 3 -3 -1.376617 -3.093896 -0.358030 Rho 0.4366907E+00 3,-3 48 3 -1 -1.952564 0.953338 -2.371029 Rho 0.8588125E-02 |GRAD(Rho)| 0.1567842E-16 GRAD(Rho)x -0.2607824E-17 GRAD(Rho)y 0.1310986E-16 GRAD(Rho)z 0.8194120E-17 Laplacian 0.3413646E-01 (-1/4)Del**2(Rho)) -0.8534116E-02 Diamond 0.2022802E-02 Metallicity 0.7270404E+00 Ellipticity 0.2194918E+00 Gb(Abramov) 0.6723518E-02 Vb(Abramov) -0.4912921E-02 Hb(Abramov) 0.1810597E-02 Ex_ueg -0.1298921E-02 Ec_ueg -0.3044488E-03 Delta_ex -0.2060454E-02 Delta_ec 0.1375762E-02 Delta_et -0.8672163E-02 Pxc 0.4266469E+01 Qxc -0.1497682E+01 3,-1 49 3 +1 -1.863144 0.330290 -1.722835 Rho 0.5881108E-02 |GRAD(Rho)| 0.8482060E-17 GRAD(Rho)x -0.6238183E-18 GRAD(Rho)y 0.4201290E-17 GRAD(Rho)z 0.7342026E-17 Laplacian 0.2192416E-01 (-1/4)Del**2(Rho)) -0.5481041E-02 Diamond 0.4966012E-03 Metallicity 0.6022664E+00 Ellipticity -0.1974859E+01 Gb(Abramov) 0.4204202E-02 Vb(Abramov) -0.2927363E-02 Hb(Abramov) 0.1276839E-02 Ex_ueg -0.7840262E-03 Ec_ueg -0.1850253E-03 Delta_ex -0.1020897E-02 Delta_ec 0.5042344E-03 Delta_et -0.2948616E-02 Pxc 0.4237399E+01 Qxc -0.2024648E+01 3,+1 50 3 -1 -2.104916 0.935967 -0.733670 Rho 0.4270726E-01 |GRAD(Rho)| 0.1432744E-13 GRAD(Rho)x 0.3499426E-14 GRAD(Rho)y 0.1128533E-13 GRAD(Rho)z -0.8103761E-14 Laplacian 0.1155314E+00 (-1/4)Del**2(Rho)) -0.2888285E-01 Diamond 0.7054903E-01 Metallicity 0.3112308E+01 Ellipticity 0.5135713E-02 Gb(Abramov) 0.3423729E-01 Vb(Abramov) -0.3959173E-01 Hb(Abramov) -0.5354437E-02 Ex_ueg -0.1102522E-01 Ec_ueg -0.2015912E-02 Delta_ex -0.1037984E-01 Delta_ec 0.5656938E-02 Delta_et -0.5757190E-01 Pxc 0.5469099E+01 Qxc -0.1834886E+01 3,-1 51 3 -1 -2.110895 0.938988 0.719770 Rho 0.4240105E-01 |GRAD(Rho)| 0.1621377E-13 GRAD(Rho)x -0.1065782E-13 GRAD(Rho)y 0.8546853E-14 GRAD(Rho)z 0.8732045E-14 Laplacian 0.1146820E+00 (-1/4)Del**2(Rho)) -0.2867051E-01 Diamond 0.6932504E-01 Metallicity 0.3097982E+01 Ellipticity 0.4446283E-02 Gb(Abramov) 0.3391712E-01 Vb(Abramov) -0.3916374E-01 Hb(Abramov) -0.5246614E-02 Ex_ueg -0.1091995E-01 Ec_ueg -0.1999351E-02 Delta_ex -0.1028579E-01 Delta_ec 0.5612846E-02 Delta_et -0.5700243E-01 Pxc 0.5461745E+01 Qxc -0.1832545E+01 3,-1 52 3 +1 -1.833594 0.319173 1.733684 Rho 0.5386379E-02 |GRAD(Rho)| 0.3483700E-17 GRAD(Rho)x 0.2758031E-18 GRAD(Rho)y 0.3471322E-17 GRAD(Rho)z -0.1001147E-18 Laplacian 0.1975392E-01 (-1/4)Del**2(Rho)) -0.4938481E-02 Diamond 0.4025570E-03 Metallicity 0.5773705E+00 Ellipticity -0.1994194E+01 Gb(Abramov) 0.3767543E-02 Vb(Abramov) -0.2596605E-02 Hb(Abramov) 0.1170938E-02 Ex_ueg -0.6973448E-03 Ec_ueg -0.1635780E-03 Delta_ex -0.9068008E-03 Delta_ec 0.4620077E-03 Delta_et -0.2629887E-02 Pxc 0.4263073E+01 Qxc -0.1962740E+01 3,+1 53 3 -1 -1.945416 0.976947 2.391444 Rho 0.8037291E-02 |GRAD(Rho)| 0.5520632E-16 GRAD(Rho)x -0.3154960E-16 GRAD(Rho)y 0.3365437E-16 GRAD(Rho)z -0.3032727E-16 Laplacian 0.3169242E-01 (-1/4)Del**2(Rho)) -0.7923105E-02 Diamond 0.1718587E-02 Metallicity 0.7011978E+00 Ellipticity 0.1870836E+00 Gb(Abramov) 0.6208014E-02 Vb(Abramov) -0.4492923E-02 Hb(Abramov) 0.1715091E-02 Ex_ueg -0.1189044E-02 Ec_ueg -0.2798737E-03 Delta_ex -0.1889394E-02 Delta_ec 0.1278101E-02 Delta_et -0.7895235E-02 Pxc 0.4248502E+01 Qxc -0.1478282E+01 3,-1 54 3 +1 0.510485 -1.745713 -0.004512 Rho 0.8267820E-02 |GRAD(Rho)| 0.1967679E-16 GRAD(Rho)x 0.9169272E-17 GRAD(Rho)y 0.1573611E-16 GRAD(Rho)z 0.7448183E-17 Laplacian 0.3310425E-01 (-1/4)Del**2(Rho)) -0.8276062E-02 Diamond 0.8170298E-03 Metallicity 0.7036896E+00 Ellipticity -0.1373693E+01 Gb(Abramov) 0.6488005E-02 Vb(Abramov) -0.4699947E-02 Hb(Abramov) 0.1788058E-02 Ex_ueg -0.1234733E-02 Ec_ueg -0.2901421E-03 Delta_ex -0.1486625E-02 Delta_ec 0.4466787E-03 Delta_et -0.3037966E-02 Pxc 0.4255616E+01 Qxc -0.3328176E+01 3,+1 55 3 +1 -1.827788 2.434487 -0.009622 Rho 0.6874994E-02 |GRAD(Rho)| 0.4380575E-15 GRAD(Rho)x 0.4185056E-15 GRAD(Rho)y 0.1292911E-15 GRAD(Rho)z 0.5594215E-17 Laplacian 0.2939834E-01 (-1/4)Del**2(Rho)) -0.7349586E-02 Diamond 0.7443111E-03 Metallicity 0.5826542E+00 Ellipticity -0.1486080E+01 Gb(Abramov) 0.5613435E-02 Vb(Abramov) -0.3877284E-02 Hb(Abramov) 0.1736151E-02 Ex_ueg -0.9654908E-03 Ec_ueg -0.2284728E-03 Delta_ex -0.1369483E-02 Delta_ec 0.5916954E-03 Delta_et -0.3663225E-02 Pxc 0.4225845E+01 Qxc -0.2314507E+01 3,+1 56 3 +1 -1.555317 -0.040539 1.667452 Rho 0.5554862E-02 |GRAD(Rho)| 0.1775314E-16 GRAD(Rho)x -0.1848884E-17 GRAD(Rho)y -0.1563721E-17 GRAD(Rho)z 0.1758723E-16 Laplacian 0.2023722E-01 (-1/4)Del**2(Rho)) -0.5059305E-02 Diamond 0.5021803E-03 Metallicity 0.5932682E+00 Ellipticity -0.5300701E+01 Gb(Abramov) 0.3873124E-02 Vb(Abramov) -0.2686943E-02 Hb(Abramov) 0.1186181E-02 Ex_ueg -0.7265788E-03 Ec_ueg -0.1708684E-03 Delta_ex -0.9934906E-03 Delta_ec 0.5774670E-03 Delta_et -0.3260572E-02 Pxc 0.4252272E+01 Qxc -0.1720428E+01 3,+1 57 3 -1 -2.204855 1.565841 -1.210644 Rho 0.3100871E+00 |GRAD(Rho)| 0.7925877E-15 GRAD(Rho)x -0.2873582E-16 GRAD(Rho)y -0.7736130E-15 GRAD(Rho)z 0.1699779E-15 Laplacian -0.1560240E+01 (-1/4)Del**2(Rho)) 0.3900600E+00 Diamond 0.5346165E+01 Metallicity -0.6274241E+01 Ellipticity 0.9335995E-03 Gb(Abramov) 0.1478484E+00 Vb(Abramov) -0.6857568E+00 Hb(Abramov) -0.5379084E+00 Ex_ueg -0.1550113E+00 Ec_ueg -0.1941877E-01 Delta_ex 0.1531014E+00 Delta_ec 0.5508429E-01 Delta_et -0.1288463E+01 Pxc 0.7982549E+01 Qxc 0.2779402E+01 3,-1 58 3 -1 -2.215089 1.571549 1.194370 Rho 0.3094699E+00 |GRAD(Rho)| 0.1615437E-11 GRAD(Rho)x -0.1062351E-11 GRAD(Rho)y 0.1119979E-11 GRAD(Rho)z 0.4761238E-12 Laplacian -0.1555044E+01 (-1/4)Del**2(Rho)) 0.3887610E+00 Diamond 0.5321081E+01 Metallicity -0.6274338E+01 Ellipticity 0.1052015E-02 Gb(Abramov) 0.1473623E+00 Vb(Abramov) -0.6834857E+00 Hb(Abramov) -0.5361233E+00 Ex_ueg -0.1546001E+00 Ec_ueg -0.1937374E-01 Delta_ex 0.1524509E+00 Delta_ec 0.5493835E-01 Delta_et -0.1283865E+01 Pxc 0.7979878E+01 Qxc 0.2774944E+01 3,-1 59 3 +3 1.548614 -1.564802 0.018228 Rho 0.4056576E-02 |GRAD(Rho)| 0.2002633E-17 GRAD(Rho)x 0.6177750E-18 GRAD(Rho)y 0.1862607E-17 GRAD(Rho)z 0.3994886E-18 Laplacian 0.1648451E-01 (-1/4)Del**2(Rho)) -0.4121128E-02 Diamond 0.1164110E-03 Metallicity 0.4313234E+00 Ellipticity -0.2574504E+00 Gb(Abramov) 0.3043675E-02 Vb(Abramov) -0.1966223E-02 Hb(Abramov) 0.1077453E-02 Ex_ueg -0.4778203E-03 Ec_ueg -0.1065421E-03 Delta_ex -0.5743397E-03 Delta_ec 0.1381569E-03 Delta_et -0.8612904E-03 Pxc 0.4484802E+01 Qxc -0.4157154E+01 3,+3 60 3 -1 0.515313 3.323887 -1.508680 Rho 0.1570978E+00 |GRAD(Rho)| 0.7708526E-13 GRAD(Rho)x -0.5812804E-13 GRAD(Rho)y -0.5045154E-13 GRAD(Rho)z 0.4232224E-14 Laplacian 0.6207327E+00 (-1/4)Del**2(Rho)) -0.1551832E+00 Diamond 0.1330025E+01 Metallicity 0.5077600E+01 Ellipticity 0.4664440E-01 Gb(Abramov) 0.2347818E+00 Vb(Abramov) -0.3143804E+00 Hb(Abramov) -0.7959862E-01 Ex_ueg -0.6260538E-01 Ec_ueg -0.8899410E-02 Delta_ex -0.6742778E-01 Delta_ec 0.1557313E-01 Delta_et -0.2086196E+00 Pxc 0.7034779E+01 Qxc -0.4329751E+01 3,-1 61 3 -1 -1.372055 2.638544 1.618742 Rho 0.1472357E+00 |GRAD(Rho)| 0.1867773E-15 GRAD(Rho)x -0.1626303E-17 GRAD(Rho)y -0.1515173E-15 GRAD(Rho)z -0.1092046E-15 Laplacian 0.5685995E+00 (-1/4)Del**2(Rho)) -0.1421499E+00 Diamond 0.1141740E+01 Metallicity 0.4975406E+01 Ellipticity 0.9525883E-01 Gb(Abramov) 0.2126421E+00 Vb(Abramov) -0.2831344E+00 Hb(Abramov) -0.7049226E-01 Ex_ueg -0.5742079E-01 Ec_ueg -0.8266793E-02 Delta_ex -0.6093647E-01 Delta_ec 0.1476553E-01 Delta_et -0.1966556E+00 Pxc 0.6945957E+01 Qxc -0.4126942E+01 3,-1 62 3 -1 -1.360652 2.642174 -1.627986 Rho 0.1451682E+00 |GRAD(Rho)| 0.2788292E-15 GRAD(Rho)x -0.6288373E-17 GRAD(Rho)y -0.2487702E-15 GRAD(Rho)z 0.1257759E-15 Laplacian 0.5630626E+00 (-1/4)Del**2(Rho)) -0.1407656E+00 Diamond 0.1109822E+01 Metallicity 0.4907298E+01 Ellipticity 0.9216001E-01 Gb(Abramov) 0.2089736E+00 Vb(Abramov) -0.2771815E+00 Hb(Abramov) -0.6820794E-01 Ex_ueg -0.5634825E-01 Ec_ueg -0.8134931E-02 Delta_ex -0.6011692E-01 Delta_ec 0.1463972E-01 Delta_et -0.1945023E+00 Pxc 0.6926703E+01 Qxc -0.4106424E+01 3,-1 63 3 +3 -1.566376 2.066026 -0.007543 Rho 0.6522342E-02 |GRAD(Rho)| 0.2245403E-11 GRAD(Rho)x -0.1055013E-11 GRAD(Rho)y 0.1982114E-11 GRAD(Rho)z -0.2824406E-14 Laplacian 0.2783859E-01 (-1/4)Del**2(Rho)) -0.6959647E-02 Diamond 0.3993218E-03 Metallicity 0.5636011E+00 Ellipticity -0.6652427E+00 Gb(Abramov) 0.5293509E-02 Vb(Abramov) -0.3627371E-02 Hb(Abramov) 0.1666138E-02 Ex_ueg -0.9000289E-03 Ec_ueg -0.2130024E-03 Delta_ex -0.1113815E-02 Delta_ec 0.2613226E-03 Delta_et -0.1775903E-02 Pxc 0.4225441E+01 Qxc -0.4262221E+01 3,+3 64 3 +1 -1.171020 1.413182 -0.696062 Rho 0.1227527E-01 |GRAD(Rho)| 0.2992570E-16 GRAD(Rho)x -0.1256771E-16 GRAD(Rho)y -0.2671947E-16 GRAD(Rho)z 0.4865215E-17 Laplacian 0.4907355E-01 (-1/4)Del**2(Rho)) -0.1226839E-01 Diamond 0.2065007E-02 Metallicity 0.9172418E+00 Ellipticity -0.1537217E+01 Gb(Abramov) 0.1005444E-01 Vb(Abramov) -0.7840488E-02 Hb(Abramov) 0.2213949E-02 Ex_ueg -0.2091348E-02 Ec_ueg -0.4722911E-03 Delta_ex -0.2436898E-02 Delta_ec 0.6552395E-03 Delta_et -0.4926640E-02 Pxc 0.4428091E+01 Qxc -0.3719095E+01 3,+1 65 3 +1 -1.180943 1.410018 0.688097 Rho 0.1232062E-01 |GRAD(Rho)| 0.1780751E-15 GRAD(Rho)x -0.6122752E-16 GRAD(Rho)y -0.1600163E-15 GRAD(Rho)z -0.4854597E-16 Laplacian 0.4935042E-01 (-1/4)Del**2(Rho)) -0.1233760E-01 Diamond 0.2074424E-02 Metallicity 0.9177195E+00 Ellipticity -0.1528193E+01 Gb(Abramov) 0.1011215E-01 Vb(Abramov) -0.7886688E-02 Hb(Abramov) 0.2225458E-02 Ex_ueg -0.2101657E-02 Ec_ueg -0.4743901E-03 Delta_ex -0.2449466E-02 Delta_ec 0.6525797E-03 Delta_et -0.4915780E-02 Pxc 0.4430229E+01 Qxc -0.3753513E+01 3,+1 66 3 +1 -1.537562 1.132358 2.490501 Rho 0.7336348E-02 |GRAD(Rho)| 0.1109102E-16 GRAD(Rho)x -0.2720839E-17 GRAD(Rho)y 0.7838314E-17 GRAD(Rho)z -0.7359934E-17 Laplacian 0.3249967E-01 (-1/4)Del**2(Rho)) -0.8124919E-02 Diamond 0.9356333E-03 Metallicity 0.5873100E+00 Ellipticity -0.1577294E+01 Gb(Abramov) 0.6211920E-02 Vb(Abramov) -0.4298922E-02 Hb(Abramov) 0.1912999E-02 Ex_ueg -0.1052830E-02 Ec_ueg -0.2488006E-03 Delta_ex -0.1557521E-02 Delta_ec 0.6910951E-03 Delta_et -0.4335254E-02 Pxc 0.4231622E+01 Qxc -0.2253700E+01 3,+1 67 3 +3 -1.156669 0.650950 1.760498 Rho 0.4456541E-02 |GRAD(Rho)| 0.4146404E-17 GRAD(Rho)x -0.2512434E-17 GRAD(Rho)y -0.3278307E-17 GRAD(Rho)z -0.3647548E-18 Laplacian 0.1728060E-01 (-1/4)Del**2(Rho)) -0.4320149E-02 Diamond 0.1218943E-03 Metallicity 0.4812650E+00 Ellipticity -0.4945838E+00 Gb(Abramov) 0.3226622E-02 Vb(Abramov) -0.2133095E-02 Hb(Abramov) 0.1093527E-02 Ex_ueg -0.5416461E-03 Ec_ueg -0.1236010E-03 Delta_ex -0.5986826E-03 Delta_ec 0.1124536E-03 Delta_et -0.7664153E-03 Pxc 0.4382213E+01 Qxc -0.5323817E+01 3,+3 68 3 +1 0.049895 0.888348 1.542526 Rho 0.9029253E-02 |GRAD(Rho)| 0.1522139E-16 GRAD(Rho)x -0.1587161E-17 GRAD(Rho)y 0.1263111E-17 GRAD(Rho)z 0.1508563E-16 Laplacian 0.3544862E-01 (-1/4)Del**2(Rho)) -0.8862156E-02 Diamond 0.9755092E-03 Metallicity 0.7610857E+00 Ellipticity -0.1414006E+01 Gb(Abramov) 0.7032247E-02 Vb(Abramov) -0.5202338E-02 Hb(Abramov) 0.1829909E-02 Ex_ueg -0.1388633E-02 Ec_ueg -0.3242268E-03 Delta_ex -0.1623406E-02 Delta_ec 0.4699643E-03 Delta_et -0.3275681E-02 Pxc 0.4282907E+01 Qxc -0.3454317E+01 3,+1 69 3 +1 -1.513661 1.123924 -2.492733 Rho 0.7647595E-02 |GRAD(Rho)| 0.1633318E-12 GRAD(Rho)x -0.1266776E-12 GRAD(Rho)y 0.6501299E-13 GRAD(Rho)z 0.8002106E-13 Laplacian 0.3393945E-01 (-1/4)Del**2(Rho)) -0.8484864E-02 Diamond 0.9954688E-03 Metallicity 0.6027212E+00 Ellipticity -0.1540088E+01 Gb(Abramov) 0.6508910E-02 Vb(Abramov) -0.4532957E-02 Hb(Abramov) 0.1975953E-02 Ex_ueg -0.1112803E-02 Ec_ueg -0.2625705E-03 Delta_ex -0.1621977E-02 Delta_ec 0.6858339E-03 Delta_et -0.4372927E-02 Pxc 0.4238111E+01 Qxc -0.2364971E+01 3,+1 70 3 +1 0.055530 0.917233 -1.543114 Rho 0.8836107E-02 |GRAD(Rho)| 0.5183526E-13 GRAD(Rho)x 0.4335741E-14 GRAD(Rho)y 0.2407111E-13 GRAD(Rho)z 0.4570205E-13 Laplacian 0.3441128E-01 (-1/4)Del**2(Rho)) -0.8602820E-02 Diamond 0.9168551E-03 Metallicity 0.7562764E+00 Ellipticity -0.1410534E+01 Gb(Abramov) 0.6819565E-02 Vb(Abramov) -0.5036310E-02 Hb(Abramov) 0.1783255E-02 Ex_ueg -0.1349169E-02 Ec_ueg -0.3155565E-03 Delta_ex -0.1566065E-02 Delta_ec 0.4542178E-03 Delta_et -0.3150405E-02 Pxc 0.4275522E+01 Qxc -0.3447828E+01 3,+1 71 3 +1 1.559669 -0.673547 0.026062 Rho 0.6394895E-02 |GRAD(Rho)| 0.1753716E-17 GRAD(Rho)x 0.5334041E-18 GRAD(Rho)y 0.1529076E-17 GRAD(Rho)z -0.6729960E-18 Laplacian 0.2468510E-01 (-1/4)Del**2(Rho)) -0.6171276E-02 Diamond 0.4783072E-03 Metallicity 0.6150360E+00 Ellipticity -0.1425985E+01 Gb(Abramov) 0.4746777E-02 Vb(Abramov) -0.3322278E-02 Hb(Abramov) 0.1424499E-02 Ex_ueg -0.8766568E-03 Ec_ueg -0.2074260E-03 Delta_ex -0.1071916E-02 Delta_ec 0.3912917E-03 Delta_et -0.2438163E-02 Pxc 0.4226359E+01 Qxc -0.2739429E+01 3,+1 72 3 -1 -1.328483 -3.107079 0.220877 Rho 0.4192576E-01 |GRAD(Rho)| 0.1349866E-14 GRAD(Rho)x -0.1246526E-14 GRAD(Rho)y 0.5075109E-15 GRAD(Rho)z -0.1036519E-15 Laplacian 0.1183436E+00 (-1/4)Del**2(Rho)) -0.2958591E-01 Diamond 0.7152604E-01 Metallicity 0.2946252E+01 Ellipticity 0.1289054E-01 Gb(Abramov) 0.3425187E-01 Vb(Abramov) -0.3891782E-01 Hb(Abramov) -0.4665954E-02 Ex_ueg -0.1075705E-01 Ec_ueg -0.1973679E-02 Delta_ex -0.1064630E-01 Delta_ec 0.5896334E-02 Delta_et -0.5969293E-01 Pxc 0.5450252E+01 Qxc -0.1805579E+01 3,-1 73 3 -1 -1.344089 -3.098399 -0.581744 Rho 0.3118489E+00 |GRAD(Rho)| 0.3481582E-14 GRAD(Rho)x 0.2424806E-14 GRAD(Rho)y -0.1988552E-14 GRAD(Rho)z 0.1512412E-14 Laplacian -0.1549422E+01 (-1/4)Del**2(Rho)) 0.3873555E+00 Diamond 0.5319580E+01 Metallicity -0.6377988E+01 Ellipticity 0.5799472E-02 Gb(Abramov) 0.1535211E+00 Vb(Abramov) -0.6943978E+00 Hb(Abramov) -0.5408767E+00 Ex_ueg -0.1561867E+00 Ec_ueg -0.1954744E-01 Delta_ex 0.1524770E+00 Delta_ec 0.5452817E-01 Delta_et -0.1279042E+01 Pxc 0.7990135E+01 Qxc 0.2796298E+01 3,-1 74 3 -1 -1.129276 -0.006255 -0.003408 Rho 0.1929727E+00 |GRAD(Rho)| 0.9023084E-15 GRAD(Rho)x -0.9020562E-15 GRAD(Rho)y 0.2103352E-16 GRAD(Rho)z -0.3550762E-17 Laplacian 0.5072374E+00 (-1/4)Del**2(Rho)) -0.1268093E+00 Diamond 0.1359710E+01 Metallicity 0.8754439E+01 Ellipticity 0.7870482E-02 Gb(Abramov) 0.2695637E+00 Vb(Abramov) -0.4123180E+00 Hb(Abramov) -0.1427543E+00 Ex_ueg -0.8235934E-01 Ec_ueg -0.1124913E-01 Delta_ex -0.5778816E-01 Delta_ec 0.1165928E-01 Delta_et -0.1584931E+00 Pxc 0.7321397E+01 Qxc -0.4956407E+01 3,-1 75 3 -1 -1.653398 -0.014342 1.671040 Rho 0.5558420E-02 |GRAD(Rho)| 0.8496708E-17 GRAD(Rho)x -0.9641958E-19 GRAD(Rho)y -0.1333982E-17 GRAD(Rho)z -0.8390783E-17 Laplacian 0.2018241E-01 (-1/4)Del**2(Rho)) -0.5045602E-02 Diamond 0.5451184E-03 Metallicity 0.5955148E+00 Ellipticity 0.3530942E+01 Gb(Abramov) 0.3864523E-02 Vb(Abramov) -0.2683444E-02 Hb(Abramov) 0.1181079E-02 Ex_ueg -0.7271995E-03 Ec_ueg -0.1710225E-03 Delta_ex -0.1026298E-02 Delta_ec 0.6390528E-03 Delta_et -0.3581186E-02 Pxc 0.4252069E+01 Qxc -0.1605968E+01 3,-1 76 3 -1 -1.020955 -0.183075 3.427581 Rho 0.2296848E+00 |GRAD(Rho)| 0.2227510E-13 GRAD(Rho)x 0.8581785E-14 GRAD(Rho)y 0.3311980E-14 GRAD(Rho)z 0.2028704E-13 Laplacian 0.8879910E+00 (-1/4)Del**2(Rho)) -0.2219977E+00 Diamond 0.2943928E+01 Metallicity 0.6684853E+01 Ellipticity 0.1545424E-01 Gb(Abramov) 0.3953355E+00 Vb(Abramov) -0.5686733E+00 Hb(Abramov) -0.1733378E+00 Ex_ueg -0.1038871E+00 Ec_ueg -0.1372897E-01 Delta_ex -0.1058693E+00 Delta_ec 0.1951907E-01 Delta_et -0.2684308E+00 Pxc 0.7566996E+01 Qxc -0.5423892E+01 3,-1 77 3 +3 -1.116103 0.664668 -1.755882 Rho 0.4579617E-02 |GRAD(Rho)| 0.4404985E-14 GRAD(Rho)x -0.3675877E-15 GRAD(Rho)y 0.1170257E-14 GRAD(Rho)z -0.4230752E-14 Laplacian 0.1774542E-01 (-1/4)Del**2(Rho)) -0.4436355E-02 Diamond 0.1245962E-03 Metallicity 0.4904282E+00 Ellipticity -0.4811884E+00 Gb(Abramov) 0.3320189E-02 Vb(Abramov) -0.2204023E-02 Hb(Abramov) 0.1116166E-02 Ex_ueg -0.5616821E-03 Ec_ueg -0.1288671E-03 Delta_ex -0.6137226E-03 Delta_ec 0.1055851E-03 Delta_et -0.7433061E-03 Pxc 0.4358615E+01 Qxc -0.5812590E+01 3,+3 78 3 +1 -1.431578 -0.086104 -1.650550 Rho 0.5988707E-02 |GRAD(Rho)| 0.7344439E-17 GRAD(Rho)x 0.4029605E-17 GRAD(Rho)y -0.1252263E-18 GRAD(Rho)z 0.6139006E-17 Laplacian 0.2210717E-01 (-1/4)Del**2(Rho)) -0.5526792E-02 Diamond 0.5393581E-03 Metallicity 0.6156045E+00 Ellipticity -0.2349535E+01 Gb(Abramov) 0.4251581E-02 Vb(Abramov) -0.2976370E-02 Hb(Abramov) 0.1275211E-02 Ex_ueg -0.8032100E-03 Ec_ueg -0.1897059E-03 Delta_ex -0.1052631E-02 Delta_ec 0.5426049E-03 Delta_et -0.3171144E-02 Pxc 0.4233975E+01 Qxc -0.1939959E+01 3,+1 79 3 +3 0.586205 3.263206 -0.001559 Rho 0.1242299E-01 |GRAD(Rho)| 0.1915883E-13 GRAD(Rho)x -0.1828870E-13 GRAD(Rho)y 0.5700397E-14 GRAD(Rho)z -0.2999139E-15 Laplacian 0.5779830E-01 (-1/4)Del**2(Rho)) -0.1444958E-01 Diamond 0.1479576E-02 Metallicity 0.7944653E+00 Ellipticity -0.8195263E+00 Gb(Abramov) 0.1154633E-01 Vb(Abramov) -0.8643088E-02 Hb(Abramov) 0.2903244E-02 Ex_ueg -0.2124972E-02 Ec_ueg -0.4791307E-03 Delta_ex -0.2605262E-02 Delta_ec 0.2826309E-03 Delta_et -0.2489828E-02 Pxc 0.4435057E+01 Qxc -0.9217895E+01 3,+3 80 3 +1 -0.337197 2.782872 -0.003453 Rho 0.2840151E-01 |GRAD(Rho)| 0.1319182E-15 GRAD(Rho)x 0.4129817E-16 GRAD(Rho)y -0.1232221E-15 GRAD(Rho)z -0.2265388E-16 Laplacian 0.1102362E+00 (-1/4)Del**2(Rho)) -0.2755905E-01 Diamond 0.1705390E-01 Metallicity 0.1652689E+01 Ellipticity -0.4610022E+01 Gb(Abramov) 0.2596379E-01 Vb(Abramov) -0.2436853E-01 Hb(Abramov) 0.1595258E-02 Ex_ueg -0.6399906E-02 Ec_ueg -0.1261454E-02 Delta_ex -0.7082514E-02 Delta_ec 0.1848849E-02 Delta_et -0.1683471E-01 Pxc 0.5073437E+01 Qxc -0.3830769E+01 3,+1 81 3 +1 1.553750 -1.408885 1.709211 Rho 0.2086737E-01 |GRAD(Rho)| 0.7330799E-15 GRAD(Rho)x 0.4576780E-15 GRAD(Rho)y 0.1758830E-15 GRAD(Rho)z -0.5449790E-15 Laplacian 0.7892300E-01 (-1/4)Del**2(Rho)) -0.1973075E-01 Diamond 0.8341099E-02 Metallicity 0.1380986E+01 Ellipticity -0.3863247E+01 Gb(Abramov) 0.1769515E-01 Vb(Abramov) -0.1565954E-01 Hb(Abramov) 0.2035603E-02 Ex_ueg -0.4243023E-02 Ec_ueg -0.8829827E-03 Delta_ex -0.4718811E-02 Delta_ec 0.1410910E-02 Delta_et -0.1188393E-01 Pxc 0.4805330E+01 Qxc -0.3344516E+01 3,+1 82 3 +3 1.181283 1.013690 1.627717 Rho 0.3879352E-02 |GRAD(Rho)| 0.6510891E-16 GRAD(Rho)x 0.1687029E-16 GRAD(Rho)y 0.6284089E-16 GRAD(Rho)z -0.2363474E-17 Laplacian 0.1589311E-01 (-1/4)Del**2(Rho)) -0.3973277E-02 Diamond 0.1093608E-03 Metallicity 0.4152755E+00 Ellipticity -0.2969583E+00 Gb(Abramov) 0.2923852E-02 Vb(Abramov) -0.1874427E-02 Hb(Abramov) 0.1049425E-02 Ex_ueg -0.4501915E-03 Ec_ueg -0.9901017E-04 Delta_ex -0.5522953E-03 Delta_ec 0.1418568E-03 Delta_et -0.8616487E-03 Pxc 0.4546922E+01 Qxc -0.3893330E+01 3,+3 83 3 +1 -0.474899 -3.155508 0.046901 Rho 0.1471147E-01 |GRAD(Rho)| 0.1720712E-13 GRAD(Rho)x -0.1716485E-13 GRAD(Rho)y 0.1187982E-14 GRAD(Rho)z -0.2040122E-15 Laplacian 0.6782923E-01 (-1/4)Del**2(Rho)) -0.1695731E-01 Diamond 0.3635119E-02 Metallicity 0.8973388E+00 Ellipticity -0.1435289E+01 Gb(Abramov) 0.1384095E-01 Vb(Abramov) -0.1072459E-01 Hb(Abramov) 0.3116361E-02 Ex_ueg -0.2662318E-02 Ec_ueg -0.5861435E-03 Delta_ex -0.3528372E-02 Delta_ec 0.8959990E-03 Delta_et -0.7047559E-02 Pxc 0.4542092E+01 Qxc -0.3937920E+01 3,+1 84 3 -1 -0.351670 -3.080029 -1.577598 Rho 0.1431301E+00 |GRAD(Rho)| 0.5172998E-12 GRAD(Rho)x 0.2124827E-12 GRAD(Rho)y 0.3536416E-12 GRAD(Rho)z -0.3120702E-12 Laplacian 0.5384749E+00 (-1/4)Del**2(Rho)) -0.1346187E+00 Diamond 0.1050734E+01 Metallicity 0.5011867E+01 Ellipticity 0.1114212E+00 Gb(Abramov) 0.2021943E+00 Vb(Abramov) -0.2697700E+00 Hb(Abramov) -0.6757562E-01 Ex_ueg -0.5529593E-01 Ec_ueg -0.8005205E-02 Delta_ex -0.5737088E-01 Delta_ec 0.1418602E-01 Delta_et -0.1883667E+00 Pxc 0.6907498E+01 Qxc -0.4044184E+01 3,-1 85 3 -1 -1.049321 -0.187168 -3.392245 Rho 0.2209874E+00 |GRAD(Rho)| 0.2366933E-13 GRAD(Rho)x 0.1120111E-13 GRAD(Rho)y 0.3191275E-14 GRAD(Rho)z -0.2060553E-13 Laplacian 0.8464004E+00 (-1/4)Del**2(Rho)) -0.2116001E+00 Diamond 0.2685847E+01 Metallicity 0.6576321E+01 Ellipticity 0.1925331E-01 Gb(Abramov) 0.3729918E+00 Vb(Abramov) -0.5343834E+00 Hb(Abramov) -0.1613917E+00 Ex_ueg -0.9867526E-01 Ec_ueg -0.1313473E-01 Delta_ex -0.9994535E-01 Delta_ec 0.1889061E-01 Delta_et -0.2596625E+00 Pxc 0.7512544E+01 Qxc -0.5290744E+01 3,-1 86 3 +1 1.062075 2.481625 -0.496931 Rho 0.2508521E-01 |GRAD(Rho)| 0.8259590E-14 GRAD(Rho)x -0.1496793E-14 GRAD(Rho)y -0.2128843E-14 GRAD(Rho)z -0.7838907E-14 Laplacian 0.9663735E-01 (-1/4)Del**2(Rho)) -0.2415934E-01 Diamond 0.1114833E-01 Metallicity 0.1532843E+01 Ellipticity -0.2387563E+01 Gb(Abramov) 0.2227830E-01 Vb(Abramov) -0.2039727E-01 Hb(Abramov) 0.1881034E-02 Ex_ueg -0.5423447E-02 Ec_ueg -0.1093005E-02 Delta_ex -0.5848198E-02 Delta_ec 0.1340650E-02 Delta_et -0.1191269E-01 Pxc 0.4961958E+01 Qxc -0.4362211E+01 3,+1 87 3 +1 2.064090 -2.051633 0.117329 Rho 0.5099443E-02 |GRAD(Rho)| 0.5211422E-12 GRAD(Rho)x 0.1476508E-12 GRAD(Rho)y 0.9864436E-13 GRAD(Rho)z -0.4899568E-12 Laplacian 0.2082249E-01 (-1/4)Del**2(Rho)) -0.5205623E-02 Diamond 0.5399236E-03 Metallicity 0.4999788E+00 Ellipticity -0.6822172E+01 Gb(Abramov) 0.3904199E-02 Vb(Abramov) -0.2602775E-02 Hb(Abramov) 0.1301424E-02 Ex_ueg -0.6482592E-03 Ec_ueg -0.1511947E-03 Delta_ex -0.1076589E-02 Delta_ec 0.7224026E-03 Delta_et -0.3919605E-02 Pxc 0.4287578E+01 Qxc -0.1490289E+01 3,+1 88 3 -1 -0.694420 3.819170 2.304926 Rho 0.2394365E+00 |GRAD(Rho)| 0.3123553E-13 GRAD(Rho)x 0.1616285E-13 GRAD(Rho)y -0.1813090E-13 GRAD(Rho)z -0.1963902E-13 Laplacian 0.8945909E+00 (-1/4)Del**2(Rho)) -0.2236477E+00 Diamond 0.3134991E+01 Metallicity 0.7111689E+01 Ellipticity 0.4133645E-02 Gb(Abramov) 0.4141840E+00 Vb(Abramov) -0.6047202E+00 Hb(Abramov) -0.1905363E+00 Ex_ueg -0.1098093E+00 Ec_ueg -0.1440017E-01 Delta_ex -0.1079117E+00 Delta_ec 0.1958552E-01 Delta_et -0.2704330E+00 Pxc 0.7625552E+01 Qxc -0.5509770E+01 3,-1 89 3 -1 -0.669761 3.582264 -0.794657 Rho 0.1412492E+00 |GRAD(Rho)| 0.1771084E-15 GRAD(Rho)x -0.1187540E-16 GRAD(Rho)y 0.4626833E-16 GRAD(Rho)z -0.1705450E-15 Laplacian 0.5469155E+00 (-1/4)Del**2(Rho)) -0.1367289E+00 Diamond 0.1035313E+01 Metallicity 0.4826915E+01 Ellipticity 0.4114523E-01 Gb(Abramov) 0.2011490E+00 Vb(Abramov) -0.2655692E+00 Hb(Abramov) -0.6442015E-01 Ex_ueg -0.5432917E-01 Ec_ueg -0.7885712E-02 Delta_ex -0.5792075E-01 Delta_ec 0.1416420E-01 Delta_et -0.1870967E+00 Pxc 0.6889571E+01 Qxc -0.4089236E+01 3,-1 90 3 -1 -0.687345 3.834626 -2.304302 Rho 0.2392718E+00 |GRAD(Rho)| 0.1278829E-13 GRAD(Rho)x -0.8480521E-14 GRAD(Rho)y -0.8773472E-14 GRAD(Rho)z 0.3827179E-14 Laplacian 0.8912753E+00 (-1/4)Del**2(Rho)) -0.2228188E+00 Diamond 0.3123212E+01 Metallicity 0.7129963E+01 Ellipticity 0.2423525E-02 Gb(Abramov) 0.4133276E+00 Vb(Abramov) -0.6038363E+00 Hb(Abramov) -0.1905087E+00 Ex_ueg -0.1097086E+00 Ec_ueg -0.1438879E-01 Delta_ex -0.1075054E+00 Delta_ec 0.1954008E-01 Delta_et -0.2699027E+00 Pxc 0.7624584E+01 Qxc -0.5501789E+01 3,-1 91 3 -1 -0.129347 2.340195 -0.832625 Rho 0.4965644E-01 |GRAD(Rho)| 0.7962263E-16 GRAD(Rho)x -0.1918487E-16 GRAD(Rho)y 0.1282069E-16 GRAD(Rho)z -0.7620586E-16 Laplacian 0.1935810E+00 (-1/4)Del**2(Rho)) -0.4839525E-01 Diamond 0.9522193E-01 Metallicity 0.2388048E+01 Ellipticity 0.1474524E-01 Gb(Abramov) 0.5152519E-01 Vb(Abramov) -0.5465514E-01 Hb(Abramov) -0.3129946E-02 Ex_ueg -0.1347987E-01 Ec_ueg -0.2395892E-02 Delta_ex -0.1581976E-01 Delta_ec 0.5613382E-02 Delta_et -0.5904231E-01 Pxc 0.5626244E+01 Qxc -0.2818223E+01 3,-1 92 3 -1 -0.671591 3.571579 0.793816 Rho 0.1336550E+00 |GRAD(Rho)| 0.7294647E-12 GRAD(Rho)x 0.1221832E-12 GRAD(Rho)y -0.2628322E-12 GRAD(Rho)z 0.6694096E-12 Laplacian 0.5192715E+00 (-1/4)Del**2(Rho)) -0.1298179E+00 Diamond 0.9186780E+00 Metallicity 0.4636539E+01 Ellipticity 0.3795207E-01 Gb(Abramov) 0.1868629E+00 Vb(Abramov) -0.2439079E+00 Hb(Abramov) -0.5704500E-01 Ex_ueg -0.5046985E-01 Ec_ueg -0.7405558E-02 Delta_ex -0.5424717E-01 Delta_ec 0.1360504E-01 Delta_et -0.1781320E+00 Pxc 0.6815130E+01 Qxc -0.3987286E+01 3,-1 93 3 -1 -0.132566 2.330595 0.841455 Rho 0.5160463E-01 |GRAD(Rho)| 0.9894009E-16 GRAD(Rho)x -0.1328889E-16 GRAD(Rho)y 0.7608389E-16 GRAD(Rho)z 0.6183679E-16 Laplacian 0.2013886E+00 (-1/4)Del**2(Rho)) -0.5034714E-01 Diamond 0.1046753E+00 Metallicity 0.2447520E+01 Ellipticity 0.1337825E-01 Gb(Abramov) 0.5410236E-01 Vb(Abramov) -0.5785759E-01 Hb(Abramov) -0.3755222E-02 Ex_ueg -0.1418959E-01 Ec_ueg -0.2503762E-02 Delta_ex -0.1663107E-01 Delta_ec 0.5859452E-02 Delta_et -0.6225358E-01 Pxc 0.5667309E+01 Qxc -0.2838332E+01 3,-1 94 3 -1 -0.103813 0.004832 -4.511705 Rho 0.2202265E+00 |GRAD(Rho)| 0.1851172E-14 GRAD(Rho)x -0.1819759E-14 GRAD(Rho)y 0.1156031E-15 GRAD(Rho)z -0.3192975E-15 Laplacian 0.8113234E+00 (-1/4)Del**2(Rho)) -0.2028309E+00 Diamond 0.2590617E+01 Metallicity 0.6821322E+01 Ellipticity 0.1700033E-01 Gb(Abramov) 0.3658164E+00 Vb(Abramov) -0.5288018E+00 Hb(Abramov) -0.1629855E+00 Ex_ueg -0.9822256E-01 Ec_ueg -0.1308295E-01 Delta_ex -0.9587737E-01 Delta_ec 0.1841065E-01 Delta_et -0.2541636E+00 Pxc 0.7507677E+01 Qxc -0.5207712E+01 3,-1 95 3 -1 1.717147 -0.634743 -1.641267 Rho 0.2643712E-01 |GRAD(Rho)| 0.4765644E-16 GRAD(Rho)x 0.4074329E-16 GRAD(Rho)y -0.3404570E-17 GRAD(Rho)z -0.2448529E-16 Laplacian 0.1042853E+00 (-1/4)Del**2(Rho)) -0.2607132E-01 Diamond 0.2160671E-01 Metallicity 0.1550293E+01 Ellipticity 0.1215746E+00 Gb(Abramov) 0.2411724E-01 Vb(Abramov) -0.2216317E-01 Hb(Abramov) 0.1954075E-02 Ex_ueg -0.5816619E-02 Ec_ueg -0.1161340E-02 Delta_ex -0.7276871E-02 Delta_ec 0.3007219E-02 Delta_et -0.2667234E-01 Pxc 0.5008542E+01 Qxc -0.2419801E+01 3,-1 96 3 -1 -0.192020 2.358877 2.340286 Rho 0.1453088E+00 |GRAD(Rho)| 0.4316281E-12 GRAD(Rho)x -0.1064423E-12 GRAD(Rho)y 0.3480517E-12 GRAD(Rho)z -0.2320192E-12 Laplacian 0.6058011E+00 (-1/4)Del**2(Rho)) -0.1514503E+00 Diamond 0.1177690E+01 Metallicity 0.4568460E+01 Ellipticity 0.1276694E-01 Gb(Abramov) 0.2162826E+00 Vb(Abramov) -0.2811149E+00 Hb(Abramov) -0.6483233E-01 Ex_ueg -0.5642104E-01 Ec_ueg -0.8143891E-02 Delta_ex -0.6451072E-01 Delta_ec 0.1541767E-01 Delta_et -0.2041536E+00 Pxc 0.6928020E+01 Qxc -0.4184207E+01 3,-1 97 3 -1 -0.507325 -3.107196 1.593437 Rho 0.2155566E+00 |GRAD(Rho)| 0.3572488E-08 GRAD(Rho)x -0.3428946E-08 GRAD(Rho)y -0.8500403E-10 GRAD(Rho)z -0.9988865E-09 Laplacian 0.8252569E+00 (-1/4)Del**2(Rho)) -0.2063142E+00 Diamond 0.2553327E+01 Metallicity 0.6470823E+01 Ellipticity 0.1671250E-01 Gb(Abramov) 0.3600466E+00 Vb(Abramov) -0.5137790E+00 Hb(Abramov) -0.1537324E+00 Ex_ueg -0.9545532E-01 Ec_ueg -0.1276580E-01 Delta_ex -0.9689533E-01 Delta_ec 0.1867955E-01 Delta_et -0.2569269E+00 Pxc 0.7477425E+01 Qxc -0.5187241E+01 3,-1 98 3 -1 -0.007566 0.843535 3.218493 Rho 0.1306566E+00 |GRAD(Rho)| 0.1095193E-13 GRAD(Rho)x 0.9416619E-14 GRAD(Rho)y -0.5465057E-14 GRAD(Rho)z 0.1185446E-14 Laplacian 0.5412417E+00 (-1/4)Del**2(Rho)) -0.1353104E+00 Diamond 0.9362919E+00 Metallicity 0.4283255E+01 Ellipticity 0.3550513E-02 Gb(Abramov) 0.1868018E+00 Vb(Abramov) -0.2382932E+00 Hb(Abramov) -0.5149137E-01 Ex_ueg -0.4896585E-01 Ec_ueg -0.7217008E-02 Delta_ex -0.5628731E-01 Delta_ec 0.1435406E-01 Delta_et -0.1874351E+00 Pxc 0.6784786E+01 Qxc -0.3921351E+01 3,-1 99 3 -1 -0.035222 0.847805 -3.226760 Rho 0.1323648E+00 |GRAD(Rho)| 0.6255320E-14 GRAD(Rho)x 0.5532374E-14 GRAD(Rho)y -0.2830418E-14 GRAD(Rho)z -0.7145638E-15 Laplacian 0.5431779E+00 (-1/4)Del**2(Rho)) -0.1357945E+00 Diamond 0.9393005E+00 Metallicity 0.4361394E+01 Ellipticity 0.9300006E-02 Gb(Abramov) 0.1892385E+00 Vb(Abramov) -0.2426826E+00 Hb(Abramov) -0.5344405E-01 Ex_ueg -0.4982131E-01 Ec_ueg -0.7324356E-02 Delta_ex -0.5648775E-01 Delta_ec 0.1404312E-01 Delta_et -0.1831609E+00 Pxc 0.6802142E+01 Qxc -0.4022449E+01 3,-1 100 3 -1 -0.059902 0.768146 0.003613 Rho 0.1666109E+00 |GRAD(Rho)| 0.4586238E-15 GRAD(Rho)x 0.1491862E-15 GRAD(Rho)y 0.4336809E-15 GRAD(Rho)z -0.4336809E-18 Laplacian 0.4170566E+00 (-1/4)Del**2(Rho)) -0.1042642E+00 Diamond 0.9783360E+00 Metallicity 0.8335351E+01 Ellipticity 0.4368586E-02 Gb(Abramov) 0.2143558E+00 Vb(Abramov) -0.3244475E+00 Hb(Abramov) -0.1100917E+00 Ex_ueg -0.6771054E-01 Ec_ueg -0.9515197E-02 Delta_ex -0.4613682E-01 Delta_ec 0.1060714E-01 Delta_et -0.1439503E+00 Pxc 0.7116042E+01 Qxc -0.4349600E+01 3,-1 101 3 +1 1.410456 -0.466481 -2.239933 Rho 0.2223816E-01 |GRAD(Rho)| 0.2606712E-16 GRAD(Rho)x -0.2499160E-16 GRAD(Rho)y -0.2851663E-17 GRAD(Rho)z 0.6839787E-17 Laplacian 0.8643525E-01 (-1/4)Del**2(Rho)) -0.2160881E-01 Diamond 0.1082039E-01 Metallicity 0.1402019E+01 Ellipticity -0.8768205E+01 Gb(Abramov) 0.1945520E-01 Vb(Abramov) -0.1730159E-01 Hb(Abramov) 0.2153611E-02 Ex_ueg -0.4618670E-02 Ec_ueg -0.9506913E-03 Delta_ex -0.5362968E-02 Delta_ec 0.1738155E-02 Delta_et -0.1482210E-01 Pxc 0.4858223E+01 Qxc -0.3085437E+01 3,+1 102 3 +1 1.421063 0.629954 0.904395 Rho 0.5773261E-02 |GRAD(Rho)| 0.9983473E-15 GRAD(Rho)x 0.6872176E-15 GRAD(Rho)y -0.4594778E-15 GRAD(Rho)z 0.5597405E-15 Laplacian 0.2226816E-01 (-1/4)Del**2(Rho)) -0.5567041E-02 Diamond 0.3792133E-03 Metallicity 0.5749509E+00 Ellipticity -0.1397444E+01 Gb(Abramov) 0.4244823E-02 Vb(Abramov) -0.2922605E-02 Hb(Abramov) 0.1322218E-02 Ex_ueg -0.7649152E-03 Ec_ueg -0.1803397E-03 Delta_ex -0.9463256E-03 Delta_ec 0.3578468E-03 Delta_et -0.2165287E-02 Pxc 0.4241525E+01 Qxc -0.2644499E+01 3,+1 103 3 +1 1.426335 0.693114 -0.905430 Rho 0.5854176E-02 |GRAD(Rho)| 0.3468837E-16 GRAD(Rho)x -0.1449760E-16 GRAD(Rho)y -0.1275887E-16 GRAD(Rho)z 0.2881517E-16 Laplacian 0.2242633E-01 (-1/4)Del**2(Rho)) -0.5606582E-02 Diamond 0.3732745E-03 Metallicity 0.5842937E+00 Ellipticity -0.1368983E+01 Gb(Abramov) 0.4283703E-02 Vb(Abramov) -0.2960824E-02 Hb(Abramov) 0.1322879E-02 Ex_ueg -0.7792427E-03 Ec_ueg -0.1838547E-03 Delta_ex -0.9442395E-03 Delta_ec 0.3390323E-03 Delta_et -0.2075764E-02 Pxc 0.4238362E+01 Qxc -0.2785102E+01 3,+1 104 3 +1 0.281009 -1.400149 2.423230 Rho 0.3039380E-01 |GRAD(Rho)| 0.8287219E-14 GRAD(Rho)x -0.1768042E-14 GRAD(Rho)y -0.2925632E-14 GRAD(Rho)z 0.7549351E-14 Laplacian 0.1264059E+00 (-1/4)Del**2(Rho)) -0.3160147E-01 Diamond 0.2365278E-01 Metallicity 0.1613692E+01 Ellipticity -0.1136107E+02 Gb(Abramov) 0.2956682E-01 Vb(Abramov) -0.2753218E-01 Hb(Abramov) 0.2034648E-02 Ex_ueg -0.7005379E-02 Ec_ueg -0.1363937E-02 Delta_ex -0.8454165E-02 Delta_ec 0.2446041E-02 Delta_et -0.2260670E-01 Pxc 0.5136144E+01 Qxc -0.3456265E+01 3,+1 105 3 -1 0.071777 -1.157096 3.533821 Rho 0.1321649E+00 |GRAD(Rho)| 0.2609819E-15 GRAD(Rho)x 0.6951091E-16 GRAD(Rho)y -0.2418448E-15 GRAD(Rho)z -0.6921614E-16 Laplacian 0.5061360E+00 (-1/4)Del**2(Rho)) -0.1265340E+00 Diamond 0.8920897E+00 Metallicity 0.4668812E+01 Ellipticity 0.3459036E-01 Gb(Abramov) 0.1828166E+00 Vb(Abramov) -0.2390992E+00 Hb(Abramov) -0.5628258E-01 Ex_ueg -0.4972103E-01 Ec_ueg -0.7311786E-02 Delta_ex -0.5283368E-01 Delta_ec 0.1347832E-01 Delta_et -0.1765029E+00 Pxc 0.6800121E+01 Qxc -0.3919903E+01 3,-1 106 3 +1 0.243760 -1.201608 -2.523259 Rho 0.2812983E-01 |GRAD(Rho)| 0.3906775E-16 GRAD(Rho)x -0.5539691E-18 GRAD(Rho)y -0.2173745E-17 GRAD(Rho)z -0.3900330E-16 Laplacian 0.1122571E+00 (-1/4)Del**2(Rho)) -0.2806428E-01 Diamond 0.1653699E-01 Metallicity 0.1597145E+01 Ellipticity -0.3156185E+01 Gb(Abramov) 0.2617997E-01 Vb(Abramov) -0.2429567E-01 Hb(Abramov) 0.1884305E-02 Ex_ueg -0.6318410E-02 Ec_ueg -0.1247551E-02 Delta_ex -0.7137912E-02 Delta_ec 0.1783164E-02 Delta_et -0.1621387E-01 Pxc 0.5064650E+01 Qxc -0.4002947E+01 3,+1 107 3 -1 0.027806 -1.155876 -3.506654 Rho 0.1065855E+00 |GRAD(Rho)| 0.1724847E-15 GRAD(Rho)x -0.1648241E-16 GRAD(Rho)y 0.1678819E-15 GRAD(Rho)z 0.3598535E-16 Laplacian 0.4022164E+00 (-1/4)Del**2(Rho)) -0.1005541E+00 Diamond 0.5430072E+00 Metallicity 0.4105036E+01 Ellipticity 0.2645491E-01 Gb(Abramov) 0.1358324E+00 Vb(Abramov) -0.1711107E+00 Hb(Abramov) -0.3527832E-01 Ex_ueg -0.3732351E-01 Ec_ueg -0.5725676E-02 Delta_ex -0.3982969E-01 Delta_ec 0.1113554E-01 Delta_et -0.1401589E+00 Pxc 0.6518622E+01 Qxc -0.3576807E+01 3,-1 108 3 -1 -0.189075 2.369646 -2.347828 Rho 0.1341459E+00 |GRAD(Rho)| 0.2881127E-09 GRAD(Rho)x -0.7597993E-10 GRAD(Rho)y 0.2140338E-09 GRAD(Rho)z 0.1772725E-09 Laplacian 0.5532251E+00 (-1/4)Del**2(Rho)) -0.1383063E+00 Diamond 0.9802968E+00 Metallicity 0.4378653E+01 Ellipticity 0.1187349E-01 Gb(Abramov) 0.1931367E+00 Vb(Abramov) -0.2479671E+00 Hb(Abramov) -0.5483043E-01 Ex_ueg -0.5071718E-01 Ec_ueg -0.7436487E-02 Delta_ex -0.5781346E-01 Delta_ec 0.1442465E-01 Delta_et -0.1888617E+00 Pxc 0.6820046E+01 Qxc -0.4007962E+01 3,-1 109 3 +1 1.521501 1.279563 -2.242502 Rho 0.4991710E-02 |GRAD(Rho)| 0.1446505E-16 GRAD(Rho)x -0.3306797E-17 GRAD(Rho)y -0.9779398E-17 GRAD(Rho)z -0.1013243E-16 Laplacian 0.2039915E-01 (-1/4)Del**2(Rho)) -0.5099787E-02 Diamond 0.4568879E-03 Metallicity 0.4925119E+00 Ellipticity -0.2379449E+01 Gb(Abramov) 0.3818476E-02 Vb(Abramov) -0.2537164E-02 Hb(Abramov) 0.1281311E-02 Ex_ueg -0.6300633E-03 Ec_ueg -0.1465561E-03 Delta_ex -0.9973712E-03 Delta_ec 0.6128416E-03 Delta_et -0.3338520E-02 Pxc 0.4299128E+01 Qxc -0.1627453E+01 3,+1 110 3 -1 0.535859 -1.855149 -1.595201 Rho 0.4804018E-01 |GRAD(Rho)| 0.3912161E-10 GRAD(Rho)x -0.9171834E-11 GRAD(Rho)y 0.3286898E-10 GRAD(Rho)z 0.1913134E-10 Laplacian 0.1898065E+00 (-1/4)Del**2(Rho)) -0.4745164E-01 Diamond 0.9029344E-01 Metallicity 0.2304852E+01 Ellipticity 0.2456851E-01 Gb(Abramov) 0.4986259E-01 Vb(Abramov) -0.5227355E-01 Hb(Abramov) -0.2410956E-02 Ex_ueg -0.1289807E-01 Ec_ueg -0.2306832E-02 Delta_ex -0.1542925E-01 Delta_ec 0.5589467E-02 Delta_et -0.5830876E-01 Pxc 0.5591246E+01 Qxc -0.2760415E+01 3,-1 111 3 -1 0.414189 -1.883868 1.590356 Rho 0.4943333E-01 |GRAD(Rho)| 0.8698681E-14 GRAD(Rho)x 0.7207320E-14 GRAD(Rho)y -0.4179242E-14 GRAD(Rho)z 0.2501105E-14 Laplacian 0.1946171E+00 (-1/4)Del**2(Rho)) -0.4865427E-01 Diamond 0.9675371E-01 Metallicity 0.2357574E+01 Ellipticity 0.1990752E-01 Gb(Abramov) 0.5155385E-01 Vb(Abramov) -0.5445343E-01 Hb(Abramov) -0.2899581E-02 Ex_ueg -0.1339918E-01 Ec_ueg -0.2383574E-02 Delta_ex -0.1595663E-01 Delta_ec 0.5769147E-02 Delta_et -0.6064527E-01 Pxc 0.5621465E+01 Qxc -0.2765856E+01 3,-1 112 3 -1 0.157382 -0.407203 -2.432901 Rho 0.4724547E-01 |GRAD(Rho)| 0.3131389E-16 GRAD(Rho)x 0.3065740E-16 GRAD(Rho)y -0.4496263E-17 GRAD(Rho)z 0.4524003E-17 Laplacian 0.1866475E+00 (-1/4)Del**2(Rho)) -0.4666187E-01 Diamond 0.8986215E-01 Metallicity 0.2279597E+01 Ellipticity 0.1788433E-01 Gb(Abramov) 0.4883628E-01 Vb(Abramov) -0.5101070E-01 Hb(Abramov) -0.2174416E-02 Ex_ueg -0.1261436E-01 Ec_ueg -0.2263189E-02 Delta_ex -0.1525129E-01 Delta_ec 0.5751301E-02 Delta_et -0.5979625E-01 Pxc 0.5573712E+01 Qxc -0.2651799E+01 3,-1 113 3 -1 0.061340 -0.370353 -0.661444 Rho 0.1745052E+00 |GRAD(Rho)| 0.5700927E-12 GRAD(Rho)x -0.2194200E-12 GRAD(Rho)y 0.2410641E-12 GRAD(Rho)z 0.4677057E-12 Laplacian 0.4415717E+00 (-1/4)Del**2(Rho)) -0.1103929E+00 Diamond 0.1093788E+01 Metallicity 0.8504048E+01 Ellipticity 0.1186194E-01 Gb(Abramov) 0.2300598E+00 Vb(Abramov) -0.3497266E+00 Hb(Abramov) -0.1196668E+00 Ex_ueg -0.7202160E-01 Ec_ueg -0.1003024E-01 Delta_ex -0.4940376E-01 Delta_ec 0.1108036E-01 Delta_et -0.1511861E+00 Pxc 0.7180446E+01 Qxc -0.4458678E+01 3,-1 114 3 -1 0.043875 -0.383281 0.665647 Rho 0.1720854E+00 |GRAD(Rho)| 0.3816930E-13 GRAD(Rho)x 0.3392772E-13 GRAD(Rho)y 0.5495604E-14 GRAD(Rho)z -0.1660130E-13 Laplacian 0.4315669E+00 (-1/4)Del**2(Rho)) -0.1078917E+00 Diamond 0.1052613E+01 Metallicity 0.8501030E+01 Ellipticity 0.1157070E-01 Gb(Abramov) 0.2247930E+00 Vb(Abramov) -0.3416942E+00 Hb(Abramov) -0.1169012E+00 Ex_ueg -0.7069309E-01 Ec_ueg -0.9871980E-02 Delta_ex -0.4812818E-01 Delta_ec 0.1088867E-01 Delta_et -0.1483767E+00 Pxc 0.7160984E+01 Qxc -0.4420025E+01 3,-1 115 3 -1 0.165911 -0.432237 2.438263 Rho 0.5164859E-01 |GRAD(Rho)| 0.2051697E-15 GRAD(Rho)x 0.5988650E-16 GRAD(Rho)y -0.7289777E-16 GRAD(Rho)z -0.1821926E-15 Laplacian 0.2017778E+00 (-1/4)Del**2(Rho)) -0.5044445E-01 Diamond 0.1067254E+00 Metallicity 0.2446267E+01 Ellipticity 0.1412421E-01 Gb(Abramov) 0.5419640E-01 Vb(Abramov) -0.5794835E-01 Hb(Abramov) -0.3751952E-02 Ex_ueg -0.1420571E-01 Ec_ueg -0.2506203E-02 Delta_ex -0.1673806E-01 Delta_ec 0.5997948E-02 Delta_et -0.6377976E-01 Pxc 0.5668222E+01 Qxc -0.2790631E+01 3,-1 116 3 -1 1.000463 -0.137055 -3.485424 Rho 0.7294113E-01 |GRAD(Rho)| 0.8554883E-15 GRAD(Rho)x 0.6988140E-15 GRAD(Rho)y -0.1246248E-15 GRAD(Rho)z 0.4774807E-15 Laplacian 0.2943112E+00 (-1/4)Del**2(Rho)) -0.7357780E-01 Diamond 0.2479904E+00 Metallicity 0.2981448E+01 Ellipticity 0.5505668E-02 Gb(Abramov) 0.8561326E-01 Vb(Abramov) -0.9764873E-01 Hb(Abramov) -0.1203546E-01 Ex_ueg -0.2250860E-01 Ec_ueg -0.3717577E-02 Delta_ex -0.2664243E-01 Delta_ec 0.8682901E-02 Delta_et -0.1006829E+00 Pxc 0.6054642E+01 Qxc -0.3068379E+01 3,-1 117 3 +1 0.614927 3.433417 -0.002798 Rho 0.1248883E-01 |GRAD(Rho)| 0.1166773E-15 GRAD(Rho)x 0.2566537E-17 GRAD(Rho)y 0.6946126E-16 GRAD(Rho)z 0.9371307E-16 Laplacian 0.5907074E-01 (-1/4)Del**2(Rho)) -0.1476768E-01 Diamond 0.1979180E-02 Metallicity 0.7842307E+00 Ellipticity -0.1118353E+01 Gb(Abramov) 0.1177533E-01 Vb(Abramov) -0.8782985E-02 Hb(Abramov) 0.2992349E-02 Ex_ueg -0.2140002E-02 Ec_ueg -0.4821820E-03 Delta_ex -0.2791610E-02 Delta_ec 0.5118380E-03 Delta_et -0.4067143E-02 Pxc 0.4438162E+01 Qxc -0.5454089E+01 3,+1 118 3 -1 0.510809 3.323995 1.503790 Rho 0.1495347E+00 |GRAD(Rho)| 0.5463247E-13 GRAD(Rho)x 0.5881743E-14 GRAD(Rho)y 0.4165512E-13 GRAD(Rho)z -0.3485632E-13 Laplacian 0.5920612E+00 (-1/4)Del**2(Rho)) -0.1480153E+00 Diamond 0.1197395E+01 Metallicity 0.4903239E+01 Ellipticity 0.4384140E-01 Gb(Abramov) 0.2196359E+00 Vb(Abramov) -0.2912565E+00 Hb(Abramov) -0.7162062E-01 Ex_ueg -0.5861933E-01 Ec_ueg -0.8413732E-02 Delta_ex -0.6355378E-01 Delta_ec 0.1507021E-01 Delta_et -0.2006115E+00 Pxc 0.6967102E+01 Qxc -0.4217181E+01 3,-1 119 3 -1 0.712505 -3.185936 0.876499 Rho 0.1374398E+00 |GRAD(Rho)| 0.2922310E-15 GRAD(Rho)x -0.1637078E-15 GRAD(Rho)y -0.2272505E-15 GRAD(Rho)z -0.8340225E-16 Laplacian 0.5643328E+00 (-1/4)Del**2(Rho)) -0.1410832E+00 Diamond 0.1037274E+01 Metallicity 0.4469567E+01 Ellipticity 0.1261158E-01 Gb(Abramov) 0.1991523E+00 Vb(Abramov) -0.2572213E+00 Hb(Abramov) -0.5806906E-01 Ex_ueg -0.5238437E-01 Ec_ueg -0.7644395E-02 Delta_ex -0.5940868E-01 Delta_ec 0.1478263E-01 Delta_et -0.1945933E+00 Pxc 0.6852652E+01 Qxc -0.4018815E+01 3,-1 120 3 -1 0.574677 -3.947989 2.220127 Rho 0.2323967E+00 |GRAD(Rho)| 0.2879890E-15 GRAD(Rho)x 0.6545871E-17 GRAD(Rho)y 0.2039384E-15 GRAD(Rho)z -0.2032337E-15 Laplacian 0.8621804E+00 (-1/4)Del**2(Rho)) -0.2155451E+00 Diamond 0.2925317E+01 Metallicity 0.7020989E+01 Ellipticity 0.1227279E-01 Gb(Abramov) 0.3959200E+00 Vb(Abramov) -0.5762949E+00 Hb(Abramov) -0.1803749E+00 Ex_ueg -0.1055257E+00 Ec_ueg -0.1391510E-01 Delta_ex -0.1032534E+00 Delta_ec 0.1914733E-01 Delta_et -0.2645567E+00 Pxc 0.7583539E+01 Qxc -0.5392573E+01 3,-1 121 3 -1 0.807284 -3.171837 -0.872129 Rho 0.1390578E+00 |GRAD(Rho)| 0.8712262E-16 GRAD(Rho)x -0.2247348E-16 GRAD(Rho)y 0.7246536E-16 GRAD(Rho)z 0.4282599E-16 Laplacian 0.5801912E+00 (-1/4)Del**2(Rho)) -0.1450478E+00 Diamond 0.1073463E+01 Metallicity 0.4433032E+01 Ellipticity 0.1304343E-01 Gb(Abramov) 0.2038655E+00 Vb(Abramov) -0.2626831E+00 Hb(Abramov) -0.5881766E-01 Ex_ueg -0.5320823E-01 Ec_ueg -0.7746777E-02 Delta_ex -0.6116298E-01 Delta_ec 0.1499657E-01 Delta_et -0.1974443E+00 Pxc 0.6868434E+01 Qxc -0.4078464E+01 3,-1 122 3 -1 0.381465 -2.538775 -2.720882 Rho 0.1571680E+00 |GRAD(Rho)| 0.3589363E-15 GRAD(Rho)x 0.3890253E-16 GRAD(Rho)y 0.1157115E-15 GRAD(Rho)z -0.3375392E-15 Laplacian 0.6223674E+00 (-1/4)Del**2(Rho)) -0.1555918E+00 Diamond 0.1335849E+01 Metallicity 0.5068040E+01 Ellipticity 0.6575091E-01 Gb(Abramov) 0.2351522E+00 Vb(Abramov) -0.3147125E+00 Hb(Abramov) -0.7956033E-01 Ex_ueg -0.6264273E-01 Ec_ueg -0.8903939E-02 Delta_ex -0.6762785E-01 Delta_ec 0.1563921E-01 Delta_et -0.2095832E+00 Pxc 0.7035395E+01 Qxc -0.4324251E+01 3,-1 123 3 -1 0.304238 -2.532731 2.730020 Rho 0.1409679E+00 |GRAD(Rho)| 0.9611986E-14 GRAD(Rho)x -0.9263949E-14 GRAD(Rho)y 0.2556915E-14 GRAD(Rho)z 0.1781073E-15 Laplacian 0.5482486E+00 (-1/4)Del**2(Rho)) -0.1370622E+00 Diamond 0.1037553E+01 Metallicity 0.4799205E+01 Ellipticity 0.4869100E-01 Gb(Abramov) 0.2010063E+00 Vb(Abramov) -0.2649505E+00 Hb(Abramov) -0.6394419E-01 Ex_ueg -0.5418495E-01 Ec_ueg -0.7867860E-02 Delta_ex -0.5805756E-01 Delta_ec 0.1424810E-01 Delta_et -0.1882374E+00 Pxc 0.6886873E+01 Qxc -0.4074757E+01 3,-1 124 3 +3 1.164973 1.066606 -1.619449 Rho 0.3939282E-02 |GRAD(Rho)| 0.4411184E-17 GRAD(Rho)x 0.2724974E-17 GRAD(Rho)y 0.3076327E-17 GRAD(Rho)z -0.1602896E-17 Laplacian 0.1597870E-01 (-1/4)Del**2(Rho)) -0.3994676E-02 Diamond 0.1092261E-03 Metallicity 0.4237407E+00 Ellipticity -0.3096166E+00 Gb(Abramov) 0.2945235E-02 Vb(Abramov) -0.1895794E-02 Hb(Abramov) 0.1049441E-02 Ex_ueg -0.4594884E-03 Ec_ueg -0.1015553E-03 Delta_ex -0.5535599E-03 Delta_ec 0.1357143E-03 Delta_et -0.8374363E-03 Pxc 0.4524513E+01 Qxc -0.4078864E+01 3,+3 125 3 -1 2.733117 1.887604 0.687172 Rho 0.1707543E+00 |GRAD(Rho)| 0.5493761E-16 GRAD(Rho)x -0.1447410E-16 GRAD(Rho)y 0.7020209E-17 GRAD(Rho)z 0.5252960E-16 Laplacian 0.7082377E+00 (-1/4)Del**2(Rho)) -0.1770594E+00 Diamond 0.1638175E+01 Metallicity 0.5113522E+01 Ellipticity 0.4237251E-01 Gb(Abramov) 0.2689391E+00 Vb(Abramov) -0.3608189E+00 Hb(Abramov) -0.9187973E-01 Ex_ueg -0.6996495E-01 Ec_ueg -0.9785069E-02 Delta_ex -0.7821640E-01 Delta_ec 0.1680914E-01 Delta_et -0.2258826E+00 Pxc 0.7150174E+01 Qxc -0.4653208E+01 3,-1 126 3 +1 1.436246 -1.456381 -2.850946 Rho 0.1163871E-01 |GRAD(Rho)| 0.7613593E-17 GRAD(Rho)x 0.7214880E-17 GRAD(Rho)y 0.2337312E-17 GRAD(Rho)z -0.6702896E-18 Laplacian 0.5378209E-01 (-1/4)Del**2(Rho)) -0.1344552E-01 Diamond 0.1771005E-02 Metallicity 0.7658612E+00 Ellipticity -0.1184770E+01 Gb(Abramov) 0.1067992E-01 Vb(Abramov) -0.7914309E-02 Hb(Abramov) 0.2765607E-02 Ex_ueg -0.1948011E-02 Ec_ueg -0.4429163E-03 Delta_ex -0.2533447E-02 Delta_ec 0.5392379E-03 Delta_et -0.4137249E-02 Pxc 0.4398147E+01 Qxc -0.4698200E+01 3,+1 127 3 +1 1.514463 1.342958 2.153149 Rho 0.4832671E-02 |GRAD(Rho)| 0.2890639E-17 GRAD(Rho)x -0.2039403E-17 GRAD(Rho)y 0.1524720E-17 GRAD(Rho)z -0.1368158E-17 Laplacian 0.1953063E-01 (-1/4)Del**2(Rho)) -0.4882656E-02 Diamond 0.4429798E-03 Metallicity 0.4873891E+00 Ellipticity -0.3046409E+01 Gb(Abramov) 0.3651730E-02 Vb(Abramov) -0.2420803E-02 Hb(Abramov) 0.1230927E-02 Ex_ueg -0.6034409E-03 Ec_ueg -0.1397191E-03 Delta_ex -0.9723730E-03 Delta_ec 0.6286971E-03 Delta_et -0.3374061E-02 Pxc 0.4318958E+01 Qxc -0.1546648E+01 3,+1 128 3 -1 1.343557 2.072202 0.014454 Rho 0.3587066E-01 |GRAD(Rho)| 0.1325720E-15 GRAD(Rho)x -0.9484249E-16 GRAD(Rho)y -0.9262443E-16 GRAD(Rho)z 0.9805052E-18 Laplacian 0.1435161E+00 (-1/4)Del**2(Rho)) -0.3587903E-01 Diamond 0.4703658E-01 Metallicity 0.1873318E+01 Ellipticity 0.1571432E-01 Gb(Abramov) 0.3512149E-01 Vb(Abramov) -0.3436395E-01 Hb(Abramov) 0.7575384E-03 Ex_ueg -0.8737172E-02 Ec_ueg -0.1650212E-02 Delta_ex -0.1092480E-01 Delta_ec 0.4371909E-02 Delta_et -0.4218706E-01 Pxc 0.5294575E+01 Qxc -0.2498863E+01 3,-1 129 3 +3 1.318317 -1.337990 -2.643137 Rho 0.1141698E-01 |GRAD(Rho)| 0.1030951E-16 GRAD(Rho)x 0.6331080E-17 GRAD(Rho)y -0.8119920E-17 GRAD(Rho)z -0.5199747E-18 Laplacian 0.5162476E-01 (-1/4)Del**2(Rho)) -0.1290619E-01 Diamond 0.1116492E-02 Metallicity 0.7726934E+00 Ellipticity -0.6471942E+00 Gb(Abramov) 0.1026622E-01 Vb(Abramov) -0.7626240E-02 Hb(Abramov) 0.2639976E-02 Ex_ueg -0.1898687E-02 Ec_ueg -0.4327221E-03 Delta_ex -0.2252658E-02 Delta_ec 0.2203949E-03 Delta_et -0.1987022E-02 Pxc 0.4387775E+01 Qxc -0.1022101E+02 3,+3 130 3 +1 1.652053 -1.269592 -1.706123 Rho 0.2101884E-01 |GRAD(Rho)| 0.5265669E-16 GRAD(Rho)x 0.4678090E-16 GRAD(Rho)y -0.1632374E-16 GRAD(Rho)z -0.1782722E-16 Laplacian 0.7889861E-01 (-1/4)Del**2(Rho)) -0.1972465E-01 Diamond 0.7213212E-02 Metallicity 0.1398165E+01 Ellipticity -0.2301597E+01 Gb(Abramov) 0.1774616E-01 Vb(Abramov) -0.1576766E-01 Hb(Abramov) 0.1978498E-02 Ex_ueg -0.4284137E-02 Ec_ueg -0.8904373E-03 Delta_ex -0.4560884E-02 Delta_ec 0.1115158E-02 Delta_et -0.9506462E-02 Pxc 0.4811273E+01 Qxc -0.4089898E+01 3,+1 131 3 +1 1.454849 -1.469208 2.850627 Rho 0.1163299E-01 |GRAD(Rho)| 0.5874822E-14 GRAD(Rho)x -0.3210493E-14 GRAD(Rho)y 0.1949457E-14 GRAD(Rho)z -0.4517288E-14 Laplacian 0.5324233E-01 (-1/4)Del**2(Rho)) -0.1331058E-01 Diamond 0.1736086E-02 Metallicity 0.7729921E+00 Ellipticity -0.1186386E+01 Gb(Abramov) 0.1058855E-01 Vb(Abramov) -0.7866520E-02 Hb(Abramov) 0.2722032E-02 Ex_ueg -0.1946735E-02 Ec_ueg -0.4426532E-03 Delta_ex -0.2502880E-02 Delta_ec 0.5252442E-03 Delta_et -0.4038119E-02 Pxc 0.4397879E+01 Qxc -0.4765173E+01 3,+1 132 3 -1 1.690444 -0.723969 1.646375 Rho 0.2597932E-01 |GRAD(Rho)| 0.4156446E-16 GRAD(Rho)x -0.4007488E-16 GRAD(Rho)y -0.7623388E-18 GRAD(Rho)z -0.1100125E-16 Laplacian 0.1030050E+00 (-1/4)Del**2(Rho)) -0.2575124E-01 Diamond 0.2076442E-01 Metallicity 0.1524525E+01 Ellipticity 0.1190504E+00 Gb(Abramov) 0.2371056E-01 Vb(Abramov) -0.2166988E-01 Hb(Abramov) 0.2040679E-02 Ex_ueg -0.5682708E-02 Ec_ueg -0.1138147E-02 Delta_ex -0.7149451E-02 Delta_ec 0.2956515E-02 Delta_et -0.2609655E-01 Pxc 0.4992949E+01 Qxc -0.2418203E+01 3,-1 133 3 +1 1.461601 -0.507449 2.169698 Rho 0.2220600E-01 |GRAD(Rho)| 0.2167759E-15 GRAD(Rho)x 0.1316371E-15 GRAD(Rho)y -0.4853438E-16 GRAD(Rho)z -0.1652510E-15 Laplacian 0.8449612E-01 (-1/4)Del**2(Rho)) -0.2112403E-01 Diamond 0.9490782E-02 Metallicity 0.1430739E+01 Ellipticity -0.3627123E+01 Gb(Abramov) 0.1911985E-01 Vb(Abramov) -0.1711567E-01 Hb(Abramov) 0.2004181E-02 Ex_ueg -0.4609767E-02 Ec_ueg -0.9490966E-03 Delta_ex -0.5105120E-02 Delta_ec 0.1457095E-02 Delta_et -0.1248407E-01 Pxc 0.4857005E+01 Qxc -0.3503628E+01 3,+1 134 3 +1 1.052937 2.484595 0.509795 Rho 0.2544372E-01 |GRAD(Rho)| 0.1843310E-15 GRAD(Rho)x 0.9695298E-16 GRAD(Rho)y 0.1383935E-15 GRAD(Rho)z 0.7365644E-16 Laplacian 0.9847038E-01 (-1/4)Del**2(Rho)) -0.2461759E-01 Diamond 0.1173863E-01 Metallicity 0.1540311E+01 Ellipticity -0.2478110E+01 Gb(Abramov) 0.2273152E-01 Vb(Abramov) -0.2084545E-01 Hb(Abramov) 0.1886073E-02 Ex_ueg -0.5527038E-02 Ec_ueg -0.1111080E-02 Delta_ex -0.5998729E-02 Delta_ec 0.1395197E-02 Delta_et -0.1242920E-01 Pxc 0.4974471E+01 Qxc -0.4299556E+01 3,+1 135 3 -1 2.975340 0.441974 -1.617600 Rho 0.1211448E+00 |GRAD(Rho)| 0.3354056E-15 GRAD(Rho)x -0.2966140E-16 GRAD(Rho)y -0.3260874E-15 GRAD(Rho)z -0.7269237E-16 Laplacian 0.4975906E+00 (-1/4)Del**2(Rho)) -0.1243976E+00 Diamond 0.7761512E+00 Metallicity 0.4107547E+01 Ellipticity 0.1712059E-01 Gb(Abramov) 0.1680933E+00 Vb(Abramov) -0.2117890E+00 Hb(Abramov) -0.4369565E-01 Ex_ueg -0.4427157E-01 Ec_ueg -0.6622857E-02 Delta_ex -0.5068879E-01 Delta_ec 0.1319992E-01 Delta_et -0.1697855E+00 Pxc 0.6684664E+01 Qxc -0.3840083E+01 3,-1 136 3 -1 1.600107 -2.697891 -1.969784 Rho 0.1419020E+00 |GRAD(Rho)| 0.2571828E-13 GRAD(Rho)x -0.8644073E-14 GRAD(Rho)y -0.2329414E-13 GRAD(Rho)z -0.6640259E-14 Laplacian 0.5719827E+00 (-1/4)Del**2(Rho)) -0.1429957E+00 Diamond 0.1085100E+01 Metallicity 0.4650979E+01 Ellipticity 0.4192518E-01 Gb(Abramov) 0.2061754E+00 Vb(Abramov) -0.2693552E+00 Hb(Abramov) -0.6317977E-01 Ex_ueg -0.5466421E-01 Ec_ueg -0.7927157E-02 Delta_ex -0.6060411E-01 Delta_ec 0.1472630E-01 Delta_et -0.1945073E+00 Pxc 0.6895815E+01 Qxc -0.4115364E+01 3,-1 137 3 -1 1.480376 -2.733159 1.969542 Rho 0.8610555E-01 |GRAD(Rho)| 0.7440695E-13 GRAD(Rho)x 0.2835945E-13 GRAD(Rho)y 0.6628933E-13 GRAD(Rho)z -0.1838098E-13 Laplacian 0.3442395E+00 (-1/4)Del**2(Rho)) -0.8605987E-01 Diamond 0.3548046E+00 Metallicity 0.3361020E+01 Ellipticity 0.3017501E-02 Gb(Abramov) 0.1055814E+00 Vb(Abramov) -0.1251029E+00 Hb(Abramov) -0.1952153E-01 Ex_ueg -0.2808191E-01 Ec_ueg -0.4491369E-02 Delta_ex -0.3235676E-01 Delta_ec 0.9818827E-02 Delta_et -0.1181545E+00 Pxc 0.6252416E+01 Qxc -0.3295380E+01 3,-1 138 3 +3 1.328562 -1.363894 2.626967 Rho 0.1138811E-01 |GRAD(Rho)| 0.1880480E-12 GRAD(Rho)x -0.1646282E-12 GRAD(Rho)y -0.6219786E-13 GRAD(Rho)z 0.6626465E-13 Laplacian 0.5124270E-01 (-1/4)Del**2(Rho)) -0.1281068E-01 Diamond 0.1075725E-02 Metallicity 0.7751762E+00 Ellipticity -0.6528618E+00 Gb(Abramov) 0.1019554E-01 Vb(Abramov) -0.7580402E-02 Hb(Abramov) 0.2615137E-02 Ex_ueg -0.1892288E-02 Ec_ueg -0.4313961E-03 Delta_ex -0.2225475E-02 Delta_ec 0.2029475E-03 Delta_et -0.1867143E-02 Pxc 0.4386427E+01 Qxc -0.1096577E+02 3,+3 139 3 -1 1.902903 3.051462 -0.694793 Rho 0.1094237E+00 |GRAD(Rho)| 0.1843343E-15 GRAD(Rho)x 0.3200090E-16 GRAD(Rho)y -0.1547123E-15 GRAD(Rho)z 0.9496933E-16 Laplacian 0.4313171E+00 (-1/4)Del**2(Rho)) -0.1078293E+00 Diamond 0.5930129E+00 Metallicity 0.3999468E+01 Ellipticity 0.3097276E-01 Gb(Abramov) 0.1437628E+00 Vb(Abramov) -0.1796963E+00 Hb(Abramov) -0.3593353E-01 Ex_ueg -0.3865452E-01 Ec_ueg -0.5899359E-02 Delta_ex -0.4285431E-01 Delta_ec 0.1165380E-01 Delta_et -0.1471099E+00 Pxc 0.6552325E+01 Qxc -0.3677282E+01 3,-1 140 3 -1 1.901645 3.063712 0.708840 Rho 0.1187170E+00 |GRAD(Rho)| 0.7670798E-15 GRAD(Rho)x 0.6596693E-15 GRAD(Rho)y -0.1575414E-15 GRAD(Rho)z -0.3583695E-15 Laplacian 0.4658007E+00 (-1/4)Del**2(Rho)) -0.1164502E+00 Diamond 0.7075648E+00 Metallicity 0.4242296E+01 Ellipticity 0.4302342E-01 Gb(Abramov) 0.1599695E+00 Vb(Abramov) -0.2034887E+00 Hb(Abramov) -0.4351928E-01 Ex_ueg -0.4309253E-01 Ec_ueg -0.6472190E-02 Delta_ex -0.4720075E-01 Delta_ec 0.1237825E-01 Delta_et -0.1585998E+00 Pxc 0.6658107E+01 Qxc -0.3813200E+01 3,-1 141 3 +3 1.734211 0.333459 -0.005019 Rho 0.3715933E-02 |GRAD(Rho)| 0.2430338E-16 GRAD(Rho)x 0.2368763E-16 GRAD(Rho)y -0.9391262E-18 GRAD(Rho)z 0.5354276E-17 Laplacian 0.1437597E-01 (-1/4)Del**2(Rho)) -0.3593992E-02 Diamond 0.8642423E-04 Metallicity 0.4273227E+00 Ellipticity -0.5025321E+00 Gb(Abramov) 0.2651960E-02 Vb(Abramov) -0.1709929E-02 Hb(Abramov) 0.9420315E-03 Ex_ueg -0.4250849E-03 Ec_ueg -0.9207973E-04 Delta_ex -0.4846646E-03 Delta_ec 0.1113328E-03 Delta_et -0.6939993E-03 Pxc 0.4616487E+01 Qxc -0.4353296E+01 3,+3 142 3 +1 2.997264 0.595667 -0.043411 Rho 0.1247560E-01 |GRAD(Rho)| 0.1511473E-16 GRAD(Rho)x -0.1284018E-17 GRAD(Rho)y 0.6249569E-18 GRAD(Rho)z 0.1504712E-16 Laplacian 0.6143357E-01 (-1/4)Del**2(Rho)) -0.1535839E-01 Diamond 0.2569411E-02 Metallicity 0.7527368E+00 Ellipticity -0.1280939E+01 Gb(Abramov) 0.1216573E-01 Vb(Abramov) -0.8973073E-02 Hb(Abramov) 0.3192659E-02 Ex_ueg -0.2136979E-02 Ec_ueg -0.4815686E-03 Delta_ex -0.3043473E-02 Delta_ec 0.7841510E-03 Delta_et -0.5945854E-02 Pxc 0.4437538E+01 Qxc -0.3881233E+01 3,+1 143 3 -1 2.714112 -1.526521 -1.986540 Rho 0.1295604E+00 |GRAD(Rho)| 0.5260238E-13 GRAD(Rho)x -0.4719488E-13 GRAD(Rho)y -0.1934020E-13 GRAD(Rho)z 0.1286898E-13 Laplacian 0.5061737E+00 (-1/4)Del**2(Rho)) -0.1265434E+00 Diamond 0.8566528E+00 Metallicity 0.4516137E+01 Ellipticity 0.3181203E-01 Gb(Abramov) 0.1796102E+00 Vb(Abramov) -0.2326770E+00 Hb(Abramov) -0.5306678E-01 Ex_ueg -0.4841886E-01 Ec_ueg -0.7148224E-02 Delta_ex -0.5241080E-01 Delta_ec 0.1323138E-01 Delta_et -0.1721332E+00 Pxc 0.6773552E+01 Qxc -0.3961098E+01 3,-1 144 3 -1 2.701782 -1.623169 1.997154 Rho 0.1724753E+00 |GRAD(Rho)| 0.5048171E-15 GRAD(Rho)x 0.6258557E-16 GRAD(Rho)y 0.5001967E-15 GRAD(Rho)z -0.2695598E-16 Laplacian 0.6658459E+00 (-1/4)Del**2(Rho)) -0.1664615E+00 Diamond 0.1582479E+01 Metallicity 0.5530752E+01 Ellipticity 0.5735681E-01 Gb(Abramov) 0.2644172E+00 Vb(Abramov) -0.3623728E+00 Hb(Abramov) -0.9795569E-01 Ex_ueg -0.7090674E-01 Ec_ueg -0.9897458E-02 Delta_ex -0.7391657E-01 Delta_ec 0.1611119E-01 Delta_et -0.2177487E+00 Pxc 0.7164136E+01 Qxc -0.4587902E+01 3,-1 145 3 -1 2.494201 -0.343616 -2.714547 Rho 0.1751308E+00 |GRAD(Rho)| 0.2346420E-14 GRAD(Rho)x 0.1635275E-14 GRAD(Rho)y -0.3900214E-15 GRAD(Rho)z 0.1636901E-14 Laplacian 0.6781857E+00 (-1/4)Del**2(Rho)) -0.1695464E+00 Diamond 0.1635936E+01 Metallicity 0.5570173E+01 Ellipticity 0.5886979E-01 Gb(Abramov) 0.2704314E+00 Vb(Abramov) -0.3713164E+00 Hb(Abramov) -0.1008850E+00 Ex_ueg -0.7236608E-01 Ec_ueg -0.1007121E-01 Delta_ex -0.7552952E-01 Delta_ec 0.1626155E-01 Delta_et -0.2199050E+00 Pxc 0.7185438E+01 Qxc -0.4644668E+01 3,-1 146 3 -1 3.107348 -0.780101 0.897031 Rho 0.1273501E+00 |GRAD(Rho)| 0.4558500E-13 GRAD(Rho)x -0.3447304E-14 GRAD(Rho)y 0.4354965E-13 GRAD(Rho)z 0.1302063E-13 Laplacian 0.5311660E+00 (-1/4)Del**2(Rho)) -0.1327915E+00 Diamond 0.8753370E+00 Metallicity 0.4181977E+01 Ellipticity 0.1640443E-01 Gb(Abramov) 0.1810828E+00 Vb(Abramov) -0.2293742E+00 Hb(Abramov) -0.4829133E-01 Ex_ueg -0.4732065E-01 Ec_ueg -0.7009777E-02 Delta_ex -0.5470635E-01 Delta_ec 0.1382643E-01 Delta_et -0.1791614E+00 Pxc 0.6750665E+01 Qxc -0.3956649E+01 3,-1 147 3 -1 2.493950 -0.377176 2.686321 Rho 0.1711214E+00 |GRAD(Rho)| 0.1251104E-13 GRAD(Rho)x 0.4078037E-14 GRAD(Rho)y 0.7743345E-14 GRAD(Rho)z -0.8940711E-14 Laplacian 0.6540401E+00 (-1/4)Del**2(Rho)) -0.1635100E+00 Diamond 0.1540862E+01 Metallicity 0.5557114E+01 Ellipticity 0.4675887E-01 Gb(Abramov) 0.2604473E+00 Vb(Abramov) -0.3573847E+00 Hb(Abramov) -0.9693731E-01 Ex_ueg -0.7016559E-01 Ec_ueg -0.9809030E-02 Delta_ex -0.7247171E-01 Delta_ec 0.1587424E-01 Delta_et -0.2144044E+00 Pxc 0.7153163E+01 Qxc -0.4565367E+01 3,-1 148 3 -1 2.735118 1.910818 -0.704580 Rho 0.1445148E+00 |GRAD(Rho)| 0.8376860E-16 GRAD(Rho)x 0.7986843E-16 GRAD(Rho)y -0.1764539E-16 GRAD(Rho)z 0.1807907E-16 Laplacian 0.5972687E+00 (-1/4)Del**2(Rho)) -0.1493172E+00 Diamond 0.1143091E+01 Metallicity 0.4591599E+01 Ellipticity 0.2178515E-01 Gb(Abramov) 0.2138122E+00 Vb(Abramov) -0.2783073E+00 Hb(Abramov) -0.6449505E-01 Ex_ueg -0.5601034E-01 Ec_ueg -0.8093312E-02 Delta_ex -0.6340799E-01 Delta_ec 0.1502676E-01 Delta_et -0.1983942E+00 Pxc 0.6920570E+01 Qxc -0.4219670E+01 3,-1 149 3 -1 3.114735 -0.710338 -0.914869 Rho 0.1296433E+00 |GRAD(Rho)| 0.1927806E-12 GRAD(Rho)x 0.1507331E-13 GRAD(Rho)y -0.1812580E-12 GRAD(Rho)z 0.6389602E-13 Laplacian 0.5491676E+00 (-1/4)Del**2(Rho)) -0.1372919E+00 Diamond 0.9200346E+00 Metallicity 0.4167013E+01 Ellipticity 0.6883903E-02 Gb(Abramov) 0.1868775E+00 Vb(Abramov) -0.2364630E+00 Hb(Abramov) -0.4958556E-01 Ex_ueg -0.4846018E-01 Ec_ueg -0.7153424E-02 Delta_ex -0.5674914E-01 Delta_ec 0.1413494E-01 Delta_et -0.1834999E+00 Pxc 0.6774404E+01 Qxc -0.4014813E+01 3,-1 150 3 -1 3.262402 3.134799 0.022648 Rho 0.2274180E+00 |GRAD(Rho)| 0.2528460E-14 GRAD(Rho)x -0.1604782E-14 GRAD(Rho)y -0.3486252E-15 GRAD(Rho)z 0.1922562E-14 Laplacian 0.8158718E+00 (-1/4)Del**2(Rho)) -0.2039680E+00 Diamond 0.2721449E+01 Metallicity 0.7156475E+01 Ellipticity 0.4030737E-02 Gb(Abramov) 0.3792606E+00 Vb(Abramov) -0.5545532E+00 Hb(Abramov) -0.1752926E+00 Ex_ueg -0.1025222E+00 Ec_ueg -0.1357369E-01 Delta_ex -0.9729862E-01 Delta_ec 0.1848324E-01 Delta_et -0.2561735E+00 Pxc 0.7553011E+01 Qxc -0.5264153E+01 3,-1 151 3 -1 2.963194 0.344670 1.581021 Rho 0.8782566E-01 |GRAD(Rho)| 0.6401351E-13 GRAD(Rho)x 0.4978097E-16 GRAD(Rho)y -0.6133820E-13 GRAD(Rho)z 0.1831265E-13 Laplacian 0.3634678E+00 (-1/4)Del**2(Rho)) -0.9086694E-01 Diamond 0.3858595E+00 Metallicity 0.3289902E+01 Ellipticity 0.9066697E-02 Gb(Abramov) 0.1104018E+00 Vb(Abramov) -0.1299368E+00 Hb(Abramov) -0.1953491E-01 Ex_ueg -0.2883237E-01 Ec_ueg -0.4593678E-02 Delta_ex -0.3436329E-01 Delta_ec 0.1040244E-01 Delta_et -0.1257844E+00 Pxc 0.6276531E+01 Qxc -0.3303386E+01 3,-1 152 3 -1 3.908734 -0.604881 -2.234589 Rho 0.2267838E+00 |GRAD(Rho)| 0.1130932E-12 GRAD(Rho)x -0.1075317E-12 GRAD(Rho)y -0.7782471E-15 GRAD(Rho)z 0.3501997E-13 Laplacian 0.8002927E+00 (-1/4)Del**2(Rho)) -0.2000732E+00 Diamond 0.2669052E+01 Metallicity 0.7261914E+01 Ellipticity 0.9804985E-02 Gb(Abramov) 0.3755345E+00 Vb(Abramov) -0.5509958E+00 Hb(Abramov) -0.1754613E+00 Ex_ueg -0.1021413E+00 Ec_ueg -0.1353030E-01 Delta_ex -0.9542058E-01 Delta_ec 0.1823221E-01 Delta_et -0.2530125E+00 Pxc 0.7549073E+01 Qxc -0.5233627E+01 3,-1 153 3 -1 3.897632 -0.723709 2.220693 Rho 0.2244799E+00 |GRAD(Rho)| 0.9776389E-16 GRAD(Rho)x 0.2016616E-16 GRAD(Rho)y -0.3565331E-16 GRAD(Rho)z -0.8876905E-16 Laplacian 0.7941571E+00 (-1/4)Del**2(Rho)) -0.1985393E+00 Diamond 0.2612938E+01 Metallicity 0.7194531E+01 Ellipticity 0.5673506E-02 Gb(Abramov) 0.3704257E+00 Vb(Abramov) -0.5423120E+00 Hb(Abramov) -0.1718864E+00 Ex_ueg -0.1007600E+00 Ec_ueg -0.1337285E-01 Delta_ex -0.9441990E-01 Delta_ec 0.1811090E-01 Delta_et -0.2510480E+00 Pxc 0.7534669E+01 Qxc -0.5213428E+01 3,-1 154 3 -1 -1.741759 -0.016674 -1.654706 Rho 0.6111837E-02 |GRAD(Rho)| 0.2313450E-14 GRAD(Rho)x 0.2141727E-14 GRAD(Rho)y -0.6882162E-15 GRAD(Rho)z 0.5398304E-15 Laplacian 0.2249065E-01 (-1/4)Del**2(Rho)) -0.5622662E-02 Diamond 0.7415019E-03 Metallicity 0.6259853E+00 Ellipticity 0.6223642E+00 Gb(Abramov) 0.4335058E-02 Vb(Abramov) -0.3047455E-02 Hb(Abramov) 0.1287603E-02 Ex_ueg -0.8253042E-03 Ec_ueg -0.1950690E-03 Delta_ex -0.1201699E-02 Delta_ec 0.7771921E-03 Delta_et -0.4455465E-02 Pxc 0.4230831E+01 Qxc -0.1546206E+01 3,-1 155 3 -1 1.039410 -0.114167 3.464872 Rho 0.8333532E-01 |GRAD(Rho)| 0.3994025E-15 GRAD(Rho)x 0.3936874E-15 GRAD(Rho)y 0.6159941E-17 GRAD(Rho)z -0.6704223E-16 Laplacian 0.3350345E+00 (-1/4)Del**2(Rho)) -0.8375863E-01 Diamond 0.3315072E+00 Metallicity 0.3270184E+01 Ellipticity 0.5667787E-02 Gb(Abramov) 0.1014901E+00 Vb(Abramov) -0.1192216E+00 Hb(Abramov) -0.1773148E-01 Ex_ueg -0.2688379E-01 Ec_ueg -0.4327162E-02 Delta_ex -0.3124843E-01 Delta_ec 0.9606360E-02 Delta_et -0.1147686E+00 Pxc 0.6212800E+01 Qxc -0.3252890E+01 3,-1 156 3 -1 -0.033945 0.015503 4.531347 Rho 0.2306867E+00 |GRAD(Rho)| 0.1577037E-12 GRAD(Rho)x -0.8289132E-14 GRAD(Rho)y -0.2361117E-13 GRAD(Rho)z -0.1557056E-12 Laplacian 0.8580577E+00 (-1/4)Del**2(Rho)) -0.2145144E+00 Diamond 0.2886871E+01 Metallicity 0.6968419E+01 Ellipticity 0.1894964E-01 Gb(Abramov) 0.3921474E+00 Vb(Abramov) -0.5697803E+00 Hb(Abramov) -0.1776329E+00 Ex_ueg -0.1044917E+00 Ec_ueg -0.1379769E-01 Delta_ex -0.1025696E+00 Delta_ec 0.1910995E-01 Delta_et -0.2640138E+00 Pxc 0.7573131E+01 Qxc -0.5367338E+01 3,-1 157 3 -1 0.757021 -3.925394 -2.226962 Rho 0.2371746E+00 |GRAD(Rho)| 0.1781298E-12 GRAD(Rho)x -0.2267537E-13 GRAD(Rho)y 0.1647530E-12 GRAD(Rho)z 0.6381609E-13 Laplacian 0.8757630E+00 (-1/4)Del**2(Rho)) -0.2189407E+00 Diamond 0.3045485E+01 Metallicity 0.7150564E+01 Ellipticity 0.2686329E-02 Gb(Abramov) 0.4068855E+00 Vb(Abramov) -0.5948302E+00 Hb(Abramov) -0.1879447E+00 Ex_ueg -0.1084283E+00 Ec_ueg -0.1424402E-01 Delta_ex -0.1054401E+00 Delta_ec 0.1933691E-01 Delta_et -0.2674007E+00 Pxc 0.7612198E+01 Qxc -0.5452792E+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 63 64 65 66 67 68 110 121 84 136 122 157 94 93 61 96 92 118 88 132 146 151 144 147 153 112 99 85 116 107 150 128 148 125 139 140 156 115 76 98 105 155 111 97 119 123 137 120 95 135 149 145 143 152 91 108 62 90 60 89 113 75 154 74 51 50 100 114 72 53 48 57 58 73 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 14 14 14 14 15 16 17 19 21 21 23 26 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 19 28 36 45 46 36 36 47 23 28 46 45 47 2.386820 1.943209 1.950600 1.943517 1.905612 1.747820 1.749652 2.365454 1.935410 1.925382 1.971487 1.925202 1.743509 2.636179 1.954410 2.104110 1.843902 1.848855 1.742837 2.378832 1.938685 1.747657 2.194664 2.041031 1.737305 2.491953 1.905305 1.839034 2.028380 1.994635 1.758392 2.359250 1.759554 1.966461 1.975661 2.159720 2.375730 1.785148 1.949091 1.948869 2.145475 1.755600 2.627760 1.975076 1.946721 1.839953 1.957543 1.738876 2.381316 1.957851 1.940908 1.743815 1.906111 1.949616 1.727030 3.310558 3.240024 1.683729 1.754467 1.751500 1.747750 1.733233 1.731770 3.045185 3.006691 1.004513 1.005014 1.003715 2.388626 1.943764 1.951639 1.944076 1.906227 1.747828 1.749687 2.367050 1.936914 1.925876 1.972051 1.925769 1.743516 2.637685 1.955071 2.104713 1.844324 1.849421 1.742864 2.380614 1.939147 1.747738 2.195425 2.041743 1.737324 2.493460 1.905869 1.839576 2.029144 1.995455 1.758416 2.360921 1.759586 1.966772 1.976250 2.160342 2.377315 1.785211 1.949431 1.949489 2.146055 1.755620 2.629333 1.975754 1.947385 1.840500 1.958199 1.738891 2.383035 1.958351 1.942470 1.743822 1.906655 1.950145 1.727099 3.367347 3.274156 1.683829 1.760679 1.757536 1.747763 1.733291 1.735000 3.053332 3.015961 1.004598 1.005103 1.003798 27 25 26 25 25 23 24 29 27 25 26 25 23 29 27 29 24 24 24 27 25 24 27 25 26 29 27 23 25 27 26 27 24 26 24 30 27 26 25 25 27 24 29 25 27 22 25 25 28 25 28 23 27 25 22 37 35 24 25 27 24 24 25 36 34 20 21 20 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 W O W Mo Mo Mo W O O W Mo W O O O O O O O O O O O O O O O O O O O O O O O As O O O O O O O O H H H 2.4222 -0.7652 2.4449 2.2693 2.2244 2.3323 2.3522 -0.7449 -0.8430 2.3631 2.2788 2.4320 -1.0883 -0.9118 -1.1124 -1.0936 -0.8651 -0.9506 -0.8061 -0.9136 -0.7871 -0.9229 -0.7852 -0.9771 -0.9754 -0.8095 -0.8846 -0.7249 -0.8909 -0.8075 -0.9461 -1.0015 -0.9444 -0.9661 -0.9114 2.2739 -0.8375 -0.9152 -0.9529 -0.9478 -0.8152 -0.7538 -0.8065 -0.7660 0.2762 0.2796 0.2757 2.1073 1.9674 2.1025 1.9740 1.9938 1.9561 2.1307 1.9722 1.9560 2.1260 1.9555 2.1035 1.9367 1.9574 1.9298 1.9349 1.9562 1.9332 1.9594 1.9384 1.8742 1.9378 1.8744 1.9297 1.9285 1.8752 1.9464 1.9732 1.9524 1.9614 1.9421 1.9392 1.9416 1.9393 1.9497 0.8783 1.9568 1.9494 1.9438 1.9421 1.9594 1.9711 1.9619 1.9696 0.5662 0.5621 0.5644 6.1140 4.7677 6.1034 6.0857 6.0988 6.0678 6.1121 4.7407 4.8547 6.1163 6.0931 6.1055 5.1174 4.9189 5.1483 5.1243 4.8760 4.9910 4.8136 4.9486 4.8829 4.9609 4.8805 5.0177 5.0183 4.9037 4.9108 4.7203 4.9117 4.8116 4.9751 5.0315 4.9730 4.9951 4.9328 1.2936 4.8480 4.9382 4.9805 4.9765 4.8219 4.7508 4.8101 4.7652 0.1576 0.1583 0.1599 3.3272 0.0301 3.3199 3.6711 3.6830 3.6438 3.3765 0.0320 0.0324 3.3658 3.6726 3.3298 0.0342 0.0355 0.0343 0.0344 0.0329 0.0264 0.0331 0.0266 0.0301 0.0242 0.0303 0.0297 0.0286 0.0306 0.0273 0.0314 0.0267 0.0345 0.0289 0.0309 0.0298 0.0316 0.0289 10.5542 0.0327 0.0276 0.0286 0.0292 0.0339 0.0319 0.0345 0.0313 0.0000 0.0000 0.0000 14.0293 0.0000 14.0293 0.0000 0.0000 0.0000 14.0285 0.0000 0.0000 14.0289 0.0000 14.0291 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 W O W Mo Mo Mo W O O W Mo W O O O O O O O O O O O O O O O O O O O O O O O As O O O O O O O O H H H 2.511344 -1.043110 2.510408 3.157570 3.139532 3.169272 2.473776 -1.016555 -0.892169 2.478644 3.167556 2.507009 -1.153359 -0.849468 -1.131220 -1.109504 -0.834673 -1.101713 -0.864325 -1.200472 -0.638175 -1.208297 -0.635877 -0.974037 -0.980694 -0.656729 -1.167017 -1.004599 -1.156179 -0.845791 -1.056782 -0.977070 -1.077394 -0.964974 -1.100356 2.293061 -0.885931 -1.104042 -1.047571 -1.065754 -0.860769 -1.026941 -0.844094 -1.041301 0.038445 0.036992 0.033335 1.950129 -0.831752 1.948426 2.359873 2.342492 2.366950 1.934065 -0.796556 -0.797707 1.927073 2.364216 1.952030 -0.831990 -0.698265 -0.793011 -0.768593 -0.747537 -0.831692 -0.769843 -0.933713 -0.785352 -0.927325 -0.780966 -0.715885 -0.722218 -0.803387 -0.925848 -0.797049 -0.957641 -0.730266 -0.871018 -0.799217 -0.869509 -0.786782 -0.899056 1.696158 -0.789433 -0.900177 -0.856500 -0.871851 -0.751962 -0.806200 -0.730596 -0.822343 0.293880 0.295865 0.270079 2.076923 -0.809220 2.034981 2.442988 2.421504 2.458869 2.022241 -0.755604 -0.770546 2.027195 2.453305 2.035811 -0.883844 -0.698831 -0.848464 -0.821033 -0.787269 -0.914195 -0.788448 -1.004594 -0.831577 -1.026440 -0.819608 -0.812927 -0.808489 -0.813642 -0.989576 -0.813867 -0.977101 -0.706823 -0.916332 -0.866804 -0.912067 -0.826439 -0.917102 1.675532 -0.763919 -0.921188 -0.916051 -0.923466 -0.740454 -0.772797 -0.703980 -0.792620 0.351218 0.356480 0.298267 -16.77338800 0.26910446 -2.77553050 17.00360350 71.62562218 20.12027492 -0.13796533 -27.85218043 3.39913492 -43.77344174 -302.0396 359.0585 -71.2959 -334.2361 -44.5723 -393.0854 Jun10-2024 15:28:21 Nodes: 1 Procs: 1 Jun10-2024 15:28:25 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:31 Nodes: 1 Procs: 1 Jun10-2024 15:28:36 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun10-2024 15:28:43 Nodes: 1 Procs: 1 Jun10-2024 15:28:48 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Jun10-2024 15:28:54 Nodes: 1 Procs: 1 Jun10-2024 15:28:59 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun10-2024 15:29:06 Nodes: 1 Procs: 1 Jun10-2024 15:29:22 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun10-2024 15:29:30 Nodes: 1 Procs: 5 *** (NO TITLE) *** -6 -14.29330093 -14.42174454 -14.43699470 -14.44021072 -14.44157999 -14.44265266 -14.44366291 -14.44399030 -14.44460843 -14.44483104 -14.44507425 -14.44520983 -14.44528285 -14.44550463 -14.44553763 -14.44558780 -14.44560259 -14.44562383 GEOMETRY CONVERGED