ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr18-2024 02:49:39 Silicon (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.54 0.04 0.62 1 2 3 4 5 1 2 3 4 5 1 2.000 2.000 0.000 0.000 0.000 6.000 2.000 0.000 0.000 0.000 0.000 -139.491 -10.820 3.478 40.665 286.501 -95.429 -4.086 1.767 16.978 215.955 10.038 S S S S S P P P P P D S P S P P S D P S P S 1 1 2 2 3 3 1 4 4 5 5 2.00 6.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -139.4907 -95.4288 -10.8205 -4.0856 1.7668 3.4780 10.0377 16.9776 40.6653 215.9554 286.5008 1 Si -0.0000 4.0000 8.0000 0.0000 0.0000 Apr18-2024 02:49:39 Nodes: 1 Procs: 1 Apr18-2024 02:49:40 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr18-2024 02:49:40 Silicon (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.69 0.02 0.74 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 Apr18-2024 02:49:39 Nodes: 1 Procs: 1 Apr18-2024 02:49:40 Nodes: 1 Procs: 1 0 Apr18-2024 02:49:40 Nodes: 1 Procs: 1 Apr18-2024 02:49:41 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr18-2024 02:49:42 Silicon (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.42 0.02 0.47 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 Apr18-2024 02:49:39 Nodes: 1 Procs: 1 Apr18-2024 02:49:40 Nodes: 1 Procs: 1 0 Apr18-2024 02:49:40 Nodes: 1 Procs: 1 Apr18-2024 02:49:41 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr18-2024 02:49:42 Nodes: 1 Procs: 1 Apr18-2024 02:49:42 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr18-2024 02:49:42 Silicon (TZP, 1s frozen) kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.19 0.03 1.28 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 Apr18-2024 02:49:39 Nodes: 1 Procs: 1 Apr18-2024 02:49:40 Nodes: 1 Procs: 1 0 Apr18-2024 02:49:40 Nodes: 1 Procs: 1 Apr18-2024 02:49:41 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr18-2024 02:49:42 Nodes: 1 Procs: 1 Apr18-2024 02:49:42 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr18-2024 02:49:42 Nodes: 1 Procs: 1 Apr18-2024 02:49:43 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr18-2024 02:49:45 Silicon (TZP, 1s frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 2138.7250999999987 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0.3188575E+03 3,-3 20 3 -3 2.938170 1.637712 -1.804767 Rho 0.3193442E+03 3,-3 21 3 -3 -0.754008 -1.305181 3.058882 Rho 0.3188585E+03 3,-3 22 3 -3 -0.029086 3.334835 -1.804415 Rho 0.3192095E+03 3,-3 23 3 -3 -1.660906 -2.877568 0.369018 Rho 0.3188158E+03 3,-3 24 3 -3 -1.665347 2.868622 0.352846 Rho 0.3188168E+03 3,-3 25 3 -3 -0.056052 -3.349590 -1.802740 Rho 0.3192071E+03 3,-3 26 3 -3 -0.751558 1.294959 3.052820 Rho 0.3188605E+03 3,-3 27 3 -3 2.916805 -1.619896 -1.806820 Rho 0.3192084E+03 3,-3 28 3 -3 2.778309 -2.108400 2.064357 Rho 0.3189596E+03 3,-3 29 3 -3 4.720195 2.496047 0.116518 Rho 0.3192515E+03 3,-3 30 3 -3 2.794305 2.119032 2.091531 Rho 0.3189977E+03 3,-3 31 3 -3 -4.148408 -0.004829 -0.084637 Rho 0.3188843E+03 3,-3 32 3 -3 0.440931 -3.466562 2.063882 Rho 0.3189579E+03 3,-3 33 3 -3 2.078025 3.583682 -0.081294 Rho 0.3189445E+03 3,-3 34 3 -3 -3.219821 -1.349867 2.069779 Rho 0.3189565E+03 3,-3 35 3 -3 -4.504129 -2.822232 0.128694 Rho 0.3191295E+03 3,-3 36 3 -3 -3.222988 1.352677 2.063352 Rho 0.3189581E+03 3,-3 37 3 -3 2.066224 -3.579405 -0.093897 Rho 0.3188848E+03 3,-3 38 3 -3 0.437176 3.464898 2.070937 Rho 0.3189627E+03 3,-3 39 3 -3 -0.188636 -5.310139 0.117357 Rho 0.3191301E+03 3,-3 40 3 -3 1.419897 -2.462768 4.520683 Rho 0.3191299E+03 3,-3 41 3 -3 -0.183670 5.289231 0.120248 Rho 0.3191290E+03 3,-3 42 3 -3 -2.842051 0.008183 4.523502 Rho 0.3191288E+03 3,-3 43 3 -3 3.061473 1.882441 -0.063634 Rho 0.1240650E+06 3,-3 44 3 -3 -0.002279 0.008556 -0.268825 Rho 0.1943421E+04 3,-3 45 3 +1 -0.870107 -1.505065 0.249024 Rho 0.8914793E-02 |GRAD(Rho)| 0.4398587E-16 GRAD(Rho)x 0.1416239E-16 GRAD(Rho)y -0.3384066E-16 GRAD(Rho)z -0.2426919E-16 Laplacian 0.3685135E-01 (-1/4)Del**2(Rho)) -0.9212838E-02 Diamond 0.9895184E-03 Metallicity 0.7167128E+00 Ellipticity -0.1352199E+01 Gb(Abramov) 0.7242385E-02 Vb(Abramov) -0.5271932E-02 Hb(Abramov) 0.1970453E-02 Ex_ueg -0.1365212E-02 Ec_ueg -0.3190867E-03 Delta_ex -0.1679084E-02 Delta_ec 0.4831268E-03 Delta_et -0.3361239E-02 Pxc 0.4278498E+01 Qxc -0.3475453E+01 3,+1 46 3 +3 -0.927302 1.551725 1.297175 Rho 0.4444282E-02 |GRAD(Rho)| 0.7312477E-17 GRAD(Rho)x 0.1368805E-17 GRAD(Rho)y 0.5949559E-17 GRAD(Rho)z -0.4025101E-17 Laplacian 0.1852642E-01 (-1/4)Del**2(Rho)) -0.4631605E-02 Diamond 0.1473439E-03 Metallicity 0.4468459E+00 Ellipticity -0.1607551E+00 Gb(Abramov) 0.3432672E-02 Vb(Abramov) -0.2233740E-02 Hb(Abramov) 0.1198933E-02 Ex_ueg -0.5396605E-03 Ec_ueg -0.1230770E-03 Delta_ex -0.6600085E-03 Delta_ec 0.1538317E-03 Delta_et -0.9819838E-03 Pxc 0.4384740E+01 Qxc -0.4290457E+01 3,+3 47 3 -1 -3.872752 -2.298225 0.051707 Rho 0.2149558E+00 |GRAD(Rho)| 0.4663297E-15 GRAD(Rho)x 0.4512449E-15 GRAD(Rho)y 0.7730361E-16 GRAD(Rho)z -0.8868774E-16 Laplacian 0.8091915E+00 (-1/4)Del**2(Rho)) -0.2022979E+00 Diamond 0.2509811E+01 Metallicity 0.6568663E+01 Ellipticity 0.2244671E-01 Gb(Abramov) 0.3563364E+00 Vb(Abramov) -0.5103749E+00 Hb(Abramov) -0.1540385E+00 Ex_ueg -0.9510073E-01 Ec_ueg -0.1272508E-01 Delta_ex -0.9503051E-01 Delta_ec 0.1849090E-01 Delta_et -0.2549092E+00 Pxc 0.7473486E+01 Qxc -0.5139311E+01 3,-1 48 3 -1 -2.325266 -0.828638 0.178295 Rho 0.5845863E-01 |GRAD(Rho)| 0.7372772E-14 GRAD(Rho)x -0.3810322E-14 GRAD(Rho)y -0.5769122E-14 GRAD(Rho)z -0.2560555E-14 Laplacian 0.2109008E+00 (-1/4)Del**2(Rho)) -0.5272521E-01 Diamond 0.1288254E+00 Metallicity 0.2877062E+01 Ellipticity 0.1981173E-01 Gb(Abramov) 0.6043242E-01 Vb(Abramov) -0.6813964E-01 Hb(Abramov) -0.7707213E-02 Ex_ueg -0.1675650E-01 Ec_ueg -0.2887510E-02 Delta_ex -0.1794175E-01 Delta_ec 0.6064334E-02 Delta_et -0.6648463E-01 Pxc 0.5803097E+01 Qxc -0.2958569E+01 3,-1 49 3 -1 -3.167017 -1.500680 1.065433 Rho 0.8776483E-01 |GRAD(Rho)| 0.4538812E-15 GRAD(Rho)x -0.3541646E-16 GRAD(Rho)y -0.9365050E-16 GRAD(Rho)z -0.4427001E-15 Laplacian 0.3526724E+00 (-1/4)Del**2(Rho)) -0.8816810E-01 Diamond 0.3702859E+00 Metallicity 0.3386693E+01 Ellipticity 0.2342546E-01 Gb(Abramov) 0.1085451E+00 Vb(Abramov) -0.1289221E+00 Hb(Abramov) -0.2037702E-01 Ex_ueg -0.2880574E-01 Ec_ueg -0.4590056E-02 Delta_ex -0.3326004E-01 Delta_ec 0.9956879E-02 Delta_et -0.1202445E+00 Pxc 0.6275685E+01 Qxc -0.3340408E+01 3,-1 50 3 -1 -2.541792 0.007699 3.759194 Rho 0.2182136E+00 |GRAD(Rho)| 0.4794667E-15 GRAD(Rho)x -0.6377819E-16 GRAD(Rho)y -0.2315576E-18 GRAD(Rho)z 0.4752058E-15 Laplacian 0.8014500E+00 (-1/4)Del**2(Rho)) -0.2003625E+00 Diamond 0.2538355E+01 Metallicity 0.6800485E+01 Ellipticity 0.4379747E-03 Gb(Abramov) 0.3606687E+00 Vb(Abramov) -0.5209749E+00 Hb(Abramov) -0.1603062E+00 Ex_ueg -0.9702737E-01 Ec_ueg -0.1294610E-01 Delta_ex -0.9453070E-01 Delta_ec 0.1831367E-01 Delta_et -0.2530000E+00 Pxc 0.7494717E+01 Qxc -0.5161756E+01 3,-1 51 3 -1 -1.872863 0.001234 1.608583 Rho 0.3599648E-01 |GRAD(Rho)| 0.3665083E-14 GRAD(Rho)x -0.1749482E-14 GRAD(Rho)y 0.2499628E-14 GRAD(Rho)z -0.2030765E-14 Laplacian 0.1272855E+00 (-1/4)Del**2(Rho)) -0.3182137E-01 Diamond 0.3872613E-01 Metallicity 0.2124554E+01 Ellipticity 0.2336176E-01 Gb(Abramov) 0.3248194E-01 Vb(Abramov) -0.3314252E-01 Hb(Abramov) -0.6605787E-03 Ex_ueg -0.8778058E-02 Ec_ueg -0.1656862E-02 Delta_ex -0.9484502E-02 Delta_ec 0.3496961E-02 Delta_et -0.3375874E-01 Pxc 0.5298001E+01 Qxc -0.2712213E+01 3,-1 52 3 +1 -1.004095 2.175629 1.684480 Rho 0.5504061E-02 |GRAD(Rho)| 0.3320699E-17 GRAD(Rho)x 0.1246832E-17 GRAD(Rho)y -0.1834038E-17 GRAD(Rho)z 0.2471589E-17 Laplacian 0.2265219E-01 (-1/4)Del**2(Rho)) -0.5663047E-02 Diamond 0.5828033E-03 Metallicity 0.5219654E+00 Ellipticity -0.2943408E+01 Gb(Abramov) 0.4268017E-02 Vb(Abramov) -0.2872987E-02 Hb(Abramov) 0.1395030E-02 Ex_ueg -0.7177327E-03 Ec_ueg -0.1686687E-03 Delta_ex -0.1132532E-02 Delta_ec 0.6866427E-03 Delta_et -0.3848715E-02 Pxc 0.4255281E+01 Qxc -0.1649376E+01 3,+1 53 3 -1 -2.327892 0.820311 0.172592 Rho 0.5787924E-01 |GRAD(Rho)| 0.4638301E-16 GRAD(Rho)x 0.6304466E-17 GRAD(Rho)y -0.4568980E-16 GRAD(Rho)z 0.4907074E-17 Laplacian 0.2081536E+00 (-1/4)Del**2(Rho)) -0.5203840E-01 Diamond 0.1252946E+00 Metallicity 0.2867041E+01 Ellipticity 0.1924243E-01 Gb(Abramov) 0.5955830E-01 Vb(Abramov) -0.6707821E-01 Hb(Abramov) -0.7519905E-02 Ex_ueg -0.1653543E-01 Ec_ueg -0.2854826E-02 Delta_ex -0.1765788E-01 Delta_ec 0.5976842E-02 Delta_et -0.6535751E-01 Pxc 0.5792097E+01 Qxc -0.2954382E+01 3,-1 54 3 +1 -2.390249 0.660284 1.228733 Rho 0.2455041E-01 |GRAD(Rho)| 0.1325144E-16 GRAD(Rho)x -0.2813930E-17 GRAD(Rho)y -0.1224175E-16 GRAD(Rho)z 0.4221623E-17 Laplacian 0.9133715E-01 (-1/4)Del**2(Rho)) -0.2283429E-01 Diamond 0.1152438E-01 Metallicity 0.1564577E+01 Ellipticity -0.4148734E+01 Gb(Abramov) 0.2117719E-01 Vb(Abramov) -0.1952010E-01 Hb(Abramov) 0.1657095E-02 Ex_ueg -0.5269831E-02 Ec_ueg -0.1066105E-02 Delta_ex -0.5639117E-02 Delta_ec 0.1524735E-02 Delta_et -0.1340559E-01 Pxc 0.4943071E+01 Qxc -0.3698425E+01 3,+1 55 3 -1 -2.732510 0.723952 2.424643 Rho 0.1701408E+00 |GRAD(Rho)| 0.3547414E-15 GRAD(Rho)x -0.5125566E-16 GRAD(Rho)y -0.3509833E-15 GRAD(Rho)z 0.5000883E-17 Laplacian 0.6570318E+00 (-1/4)Del**2(Rho)) -0.1642579E+00 Diamond 0.1553044E+01 Metallicity 0.5479077E+01 Ellipticity 0.3881618E-01 Gb(Abramov) 0.2595023E+00 Vb(Abramov) -0.3547466E+00 Hb(Abramov) -0.9524433E-01 Ex_ueg -0.6962997E-01 Ec_ueg -0.9745045E-02 Delta_ex -0.7283135E-01 Delta_ec 0.1620795E-01 Delta_et -0.2194324E+00 Pxc 0.7145167E+01 Qxc -0.4493557E+01 3,-1 56 3 +1 -2.385064 -0.656396 1.239882 Rho 0.2466767E-01 |GRAD(Rho)| 0.1151002E-14 GRAD(Rho)x -0.5258585E-15 GRAD(Rho)y 0.9985448E-15 GRAD(Rho)z 0.2262467E-15 Laplacian 0.9197347E-01 (-1/4)Del**2(Rho)) -0.2299337E-01 Diamond 0.1170063E-01 Metallicity 0.1566141E+01 Ellipticity -0.4197811E+01 Gb(Abramov) 0.2133072E-01 Vb(Abramov) -0.1966807E-01 Hb(Abramov) 0.1662648E-02 Ex_ueg -0.5303418E-02 Ec_ueg -0.1071996E-02 Delta_ex -0.5687809E-02 Delta_ec 0.1539222E-02 Delta_et -0.1354774E-01 Pxc 0.4947235E+01 Qxc -0.3695251E+01 3,+1 57 3 -1 -1.203383 2.056912 1.683146 Rho 0.5536307E-02 |GRAD(Rho)| 0.1584883E-16 GRAD(Rho)x 0.3442130E-17 GRAD(Rho)y -0.8152798E-17 GRAD(Rho)z 0.1314796E-16 Laplacian 0.2234497E-01 (-1/4)Del**2(Rho)) -0.5586241E-02 Diamond 0.6846645E-03 Metallicity 0.5343188E+00 Ellipticity 0.3709388E+01 Gb(Abramov) 0.4221633E-02 Vb(Abramov) -0.2857025E-02 Hb(Abramov) 0.1364608E-02 Ex_ueg -0.7233447E-03 Ec_ueg -0.1700648E-03 Delta_ex -0.1203767E-02 Delta_ec 0.8296249E-03 Delta_et -0.4595104E-02 Pxc 0.4253348E+01 Qxc -0.1450978E+01 3,-1 58 3 +1 -1.379203 1.961736 1.685454 Rho 0.5514528E-02 |GRAD(Rho)| 0.1108080E-16 GRAD(Rho)x -0.4713738E-18 GRAD(Rho)y -0.7969098E-17 GRAD(Rho)z 0.7684759E-17 Laplacian 0.2269573E-01 (-1/4)Del**2(Rho)) -0.5673934E-02 Diamond 0.5989607E-03 Metallicity 0.5226161E+00 Ellipticity -0.3328802E+01 Gb(Abramov) 0.4276837E-02 Vb(Abramov) -0.2879741E-02 Hb(Abramov) 0.1397096E-02 Ex_ueg -0.7195531E-03 Ec_ueg -0.1691218E-03 Delta_ex -0.1146173E-02 Delta_ec 0.7076656E-03 Delta_et -0.3960626E-02 Pxc 0.4254644E+01 Qxc -0.1619653E+01 3,+1 59 3 +1 -0.887810 1.496864 0.243338 Rho 0.9191266E-02 |GRAD(Rho)| 0.2629573E-16 GRAD(Rho)x -0.2517213E-16 GRAD(Rho)y -0.7602968E-17 GRAD(Rho)z 0.1558541E-18 Laplacian 0.3794245E-01 (-1/4)Del**2(Rho)) -0.9485614E-02 Diamond 0.1053471E-02 Metallicity 0.7324533E+00 Ellipticity -0.1356230E+01 Gb(Abramov) 0.7481704E-02 Vb(Abramov) -0.5477794E-02 Hb(Abramov) 0.2003910E-02 Ex_ueg -0.1421954E-02 Ec_ueg -0.3315120E-03 Delta_ex -0.1738841E-02 Delta_ec 0.4910063E-03 Delta_et -0.3447859E-02 Pxc 0.4289298E+01 Qxc -0.3541381E+01 3,+1 60 3 +1 1.880050 1.749473 1.111418 Rho 0.2263224E-01 |GRAD(Rho)| 0.7224552E-14 GRAD(Rho)x 0.5633769E-14 GRAD(Rho)y 0.1095148E-14 GRAD(Rho)z -0.4388104E-14 Laplacian 0.8238362E-01 (-1/4)Del**2(Rho)) -0.2059591E-01 Diamond 0.8609855E-02 Metallicity 0.1514671E+01 Ellipticity -0.2797891E+01 Gb(Abramov) 0.1892994E-01 Vb(Abramov) -0.1726397E-01 Hb(Abramov) 0.1665966E-02 Ex_ueg -0.4728120E-02 Ec_ueg -0.9702563E-03 Delta_ex -0.4892365E-02 Delta_ec 0.1223891E-02 Delta_et -0.1059376E-01 Pxc 0.4873063E+01 Qxc -0.3997386E+01 3,+1 61 3 +1 -0.510334 0.841726 1.461993 Rho 0.6685741E-02 |GRAD(Rho)| 0.7737477E-15 GRAD(Rho)x 0.6446531E-15 GRAD(Rho)y 0.4151952E-15 GRAD(Rho)z 0.1035413E-15 Laplacian 0.2632545E-01 (-1/4)Del**2(Rho)) -0.6581364E-02 Diamond 0.5058432E-03 Metallicity 0.6210881E+00 Ellipticity -0.1354456E+01 Gb(Abramov) 0.5068844E-02 Vb(Abramov) -0.3556323E-02 Hb(Abramov) 0.1512520E-02 Ex_ueg -0.9302174E-03 Ec_ueg -0.2201632E-03 Delta_ex -0.1132802E-02 Delta_ec 0.3768288E-03 Delta_et -0.2407354E-02 Pxc 0.4225127E+01 Qxc -0.3006146E+01 3,+1 62 3 -1 -1.414942 0.682610 2.956065 Rho 0.1409786E+00 |GRAD(Rho)| 0.1481626E-15 GRAD(Rho)x 0.7040538E-16 GRAD(Rho)y 0.8616697E-16 GRAD(Rho)z 0.9782892E-16 Laplacian 0.5903878E+00 (-1/4)Del**2(Rho)) -0.1475970E+00 Diamond 0.1112869E+01 Metallicity 0.4457222E+01 Ellipticity 0.1368931E-01 Gb(Abramov) 0.2080434E+00 Vb(Abramov) -0.2684898E+00 Hb(Abramov) -0.6044642E-01 Ex_ueg -0.5419042E-01 Ec_ueg -0.7868537E-02 Delta_ex -0.6247205E-01 Delta_ec 0.1525538E-01 Delta_et -0.2013645E+00 Pxc 0.6886975E+01 Qxc -0.4095083E+01 3,-1 63 3 +1 2.395746 0.256992 1.697120 Rho 0.5483134E-02 |GRAD(Rho)| 0.1416155E-15 GRAD(Rho)x -0.7456992E-16 GRAD(Rho)y 0.9641243E-16 GRAD(Rho)z 0.7210347E-16 Laplacian 0.2270645E-01 (-1/4)Del**2(Rho)) -0.5676612E-02 Diamond 0.5670636E-03 Metallicity 0.5174225E+00 Ellipticity -0.2471804E+01 Gb(Abramov) 0.4273943E-02 Vb(Abramov) -0.2871273E-02 Hb(Abramov) 0.1402670E-02 Ex_ueg -0.7140964E-03 Ec_ueg -0.1677629E-03 Delta_ex -0.1122770E-02 Delta_ec 0.6675447E-03 Delta_et -0.3746030E-02 Pxc 0.4256581E+01 Qxc -0.1681940E+01 3,+1 64 3 +1 -1.401142 -1.961705 1.698776 Rho 0.5594843E-02 |GRAD(Rho)| 0.1124314E-16 GRAD(Rho)x -0.6763876E-17 GRAD(Rho)y -0.3646053E-17 GRAD(Rho)z -0.8207590E-17 Laplacian 0.2307700E-01 (-1/4)Del**2(Rho)) -0.5769250E-02 Diamond 0.6037057E-03 Metallicity 0.5265185E+00 Ellipticity -0.2818444E+01 Gb(Abramov) 0.4352436E-02 Vb(Abramov) -0.2935622E-02 Hb(Abramov) 0.1416814E-02 Ex_ueg -0.7335599E-03 Ec_ueg -0.1726005E-03 Delta_ex -0.1154934E-02 Delta_ec 0.6948934E-03 Delta_et -0.3915941E-02 Pxc 0.4250046E+01 Qxc -0.1662030E+01 3,+1 65 3 +1 -0.002174 -0.004483 3.044300 Rho 0.1273231E-01 |GRAD(Rho)| 0.5529912E-14 GRAD(Rho)x 0.2857598E-14 GRAD(Rho)y 0.4713961E-14 GRAD(Rho)z -0.4389011E-15 Laplacian 0.6394367E-01 (-1/4)Del**2(Rho)) -0.1598592E-01 Diamond 0.2721134E-02 Metallicity 0.7481594E+00 Ellipticity -0.1243595E+01 Gb(Abramov) 0.1265061E-01 Vb(Abramov) -0.9315310E-02 Hb(Abramov) 0.3335303E-02 Ex_ueg -0.2195809E-02 Ec_ueg -0.4934795E-03 Delta_ex -0.3177228E-02 Delta_ec 0.8023186E-03 Delta_et -0.6124162E-02 Pxc 0.4449645E+01 Qxc -0.3960058E+01 3,+1 66 3 -1 -0.053054 -4.501130 0.042017 Rho 0.2153026E+00 |GRAD(Rho)| 0.4975927E-15 GRAD(Rho)x -0.1565317E-16 GRAD(Rho)y -0.4973235E-15 GRAD(Rho)z -0.4770490E-17 Laplacian 0.8086014E+00 (-1/4)Del**2(Rho)) -0.2021504E+00 Diamond 0.2513656E+01 Metallicity 0.6591144E+01 Ellipticity 0.2213036E-01 Gb(Abramov) 0.3568339E+00 Vb(Abramov) -0.5115175E+00 Hb(Abramov) -0.1546836E+00 Ex_ueg -0.9530538E-01 Ec_ueg -0.1274859E-01 Delta_ex -0.9500565E-01 Delta_ec 0.1847789E-01 Delta_et -0.2547895E+00 Pxc 0.7475761E+01 Qxc -0.5141586E+01 3,-1 67 3 +1 0.614862 -2.401757 1.222515 Rho 0.2449407E-01 |GRAD(Rho)| 0.2524542E-16 GRAD(Rho)x 0.2965331E-17 GRAD(Rho)y 0.6598452E-17 GRAD(Rho)z -0.2418675E-16 Laplacian 0.9102501E-01 (-1/4)Del**2(Rho)) -0.2275625E-01 Diamond 0.1140494E-01 Metallicity 0.1563942E+01 Ellipticity -0.4051548E+01 Gb(Abramov) 0.2110241E-01 Vb(Abramov) -0.1944857E-01 Hb(Abramov) 0.1653841E-02 Ex_ueg -0.5253713E-02 Ec_ueg -0.1063275E-02 Delta_ex -0.5611508E-02 Delta_ec 0.1510800E-02 Delta_et -0.1327781E-01 Pxc 0.4941066E+01 Qxc -0.3714263E+01 3,+1 68 3 +3 -0.005220 -0.007531 1.747263 Rho 0.3756207E-02 |GRAD(Rho)| 0.1241728E-14 GRAD(Rho)x -0.1096861E-14 GRAD(Rho)y 0.7134813E-16 GRAD(Rho)z 0.5776629E-15 Laplacian 0.1485288E-01 (-1/4)Del**2(Rho)) -0.3713220E-02 Diamond 0.7876782E-04 Metallicity 0.4210997E+00 Ellipticity -0.3845500E-01 Gb(Abramov) 0.2736086E-02 Vb(Abramov) -0.1758952E-02 Hb(Abramov) 0.9771341E-03 Ex_ueg -0.4312387E-03 Ec_ueg -0.9378637E-04 Delta_ex -0.4860360E-03 Delta_ec 0.8628820E-04 Delta_et -0.5875034E-03 Pxc 0.4598096E+01 Qxc -0.5632705E+01 3,+3 69 3 -1 0.321444 -0.554482 0.012633 Rho 0.1158579E+00 |GRAD(Rho)| 0.1672934E-15 GRAD(Rho)x 0.2776173E-16 GRAD(Rho)y 0.1593885E-15 GRAD(Rho)z 0.4256380E-16 Laplacian 0.5243540E+00 (-1/4)Del**2(Rho)) -0.1310885E+00 Diamond 0.9073858E+00 Metallicity 0.3618525E+01 Ellipticity 0.1009503E-01 Gb(Abramov) 0.1664502E+00 Vb(Abramov) -0.2018118E+00 Hb(Abramov) -0.3536167E-01 Ex_ueg -0.4171441E-01 Ec_ueg -0.6295301E-02 Delta_ex -0.5470837E-01 Delta_ec 0.1737380E-01 Delta_et -0.2269388E+00 Pxc 0.6626278E+01 Qxc -0.3148900E+01 3,-1 70 3 +1 0.970560 0.001431 1.465789 Rho 0.6549033E-02 |GRAD(Rho)| 0.5807037E-15 GRAD(Rho)x -0.1743668E-15 GRAD(Rho)y -0.4972297E-15 GRAD(Rho)z 0.2440810E-15 Laplacian 0.2576149E-01 (-1/4)Del**2(Rho)) -0.6440374E-02 Diamond 0.4827833E-03 Metallicity 0.6132027E+00 Ellipticity -0.1351168E+01 Gb(Abramov) 0.4951791E-02 Vb(Abramov) -0.3463209E-02 Hb(Abramov) 0.1488582E-02 Ex_ueg -0.9049431E-03 Ec_ueg -0.2141712E-03 Delta_ex -0.1103863E-02 Delta_ec 0.3704546E-03 Delta_et -0.2352385E-02 Pxc 0.4225326E+01 Qxc -0.2979751E+01 3,+1 71 3 +1 1.495499 0.876268 -1.503376 Rho 0.5268610E-02 |GRAD(Rho)| 0.4052786E-15 GRAD(Rho)x -0.1350187E-15 GRAD(Rho)y 0.4959293E-16 GRAD(Rho)z 0.3788948E-15 Laplacian 0.1814616E-01 (-1/4)Del**2(Rho)) -0.4536540E-02 Diamond 0.4435203E-03 Metallicity 0.6057897E+00 Ellipticity -0.1382872E+02 Gb(Abramov) 0.3482392E-02 Vb(Abramov) -0.2428243E-02 Hb(Abramov) 0.1054149E-02 Ex_ueg -0.6770902E-03 Ec_ueg -0.1584905E-03 Delta_ex -0.9023118E-03 Delta_ec 0.5551829E-03 Delta_et -0.3069360E-02 Pxc 0.4272120E+01 Qxc -0.1625251E+01 3,+1 72 3 -1 0.313567 0.570370 0.019976 Rho 0.1172942E+00 |GRAD(Rho)| 0.1650115E-12 GRAD(Rho)x -0.7283543E-13 GRAD(Rho)y -0.1306735E-12 GRAD(Rho)z -0.6962925E-13 Laplacian 0.5349691E+00 (-1/4)Del**2(Rho)) -0.1337423E+00 Diamond 0.9399760E+00 Metallicity 0.3620309E+01 Ellipticity 0.7431444E-02 Gb(Abramov) 0.1698596E+00 Vb(Abramov) -0.2059769E+00 Hb(Abramov) -0.3611729E-01 Ex_ueg -0.4240535E-01 Ec_ueg -0.6384094E-02 Delta_ex -0.5597667E-01 Delta_ec 0.1768895E-01 Delta_et -0.2316715E+00 Pxc 0.6642344E+01 Qxc -0.3164500E+01 3,-1 73 3 +1 -0.495988 -0.846544 1.462298 Rho 0.6501077E-02 |GRAD(Rho)| 0.6898414E-15 GRAD(Rho)x 0.2131813E-15 GRAD(Rho)y 0.5225854E-16 GRAD(Rho)z -0.6539908E-15 Laplacian 0.2550863E-01 (-1/4)Del**2(Rho)) -0.6377158E-02 Diamond 0.4730884E-03 Metallicity 0.6117419E+00 Ellipticity -0.1350546E+01 Gb(Abramov) 0.4901634E-02 Vb(Abramov) -0.3426111E-02 Hb(Abramov) 0.1475523E-02 Ex_ueg -0.8961186E-03 Ec_ueg -0.2120714E-03 Delta_ex -0.1090918E-02 Delta_ec 0.3665721E-03 Delta_et -0.2323447E-02 Pxc 0.4225551E+01 Qxc -0.2975999E+01 3,+1 74 3 -1 0.931248 -1.616207 1.610229 Rho 0.3633288E-01 |GRAD(Rho)| 0.1178621E-12 GRAD(Rho)x 0.1031330E-12 GRAD(Rho)y -0.3119683E-13 GRAD(Rho)z 0.4776838E-13 Laplacian 0.1285750E+00 (-1/4)Del**2(Rho)) -0.3214376E-01 Diamond 0.3970597E-01 Metallicity 0.2136107E+01 Ellipticity 0.2274559E-01 Gb(Abramov) 0.3287292E-01 Vb(Abramov) -0.3360209E-01 Hb(Abramov) -0.7291651E-03 Ex_ueg -0.8887608E-02 Ec_ueg -0.1674658E-02 Delta_ex -0.9608781E-02 Delta_ec 0.3542654E-02 Delta_et -0.3428571E-01 Pxc 0.5307118E+01 Qxc -0.2712311E+01 3,-1 75 3 -1 1.294678 -0.886535 2.958494 Rho 0.1380271E+00 |GRAD(Rho)| 0.1976523E-12 GRAD(Rho)x -0.1402809E-12 GRAD(Rho)y 0.1121585E-12 GRAD(Rho)z 0.8251176E-13 Laplacian 0.5787474E+00 (-1/4)Del**2(Rho)) -0.1446869E+00 Diamond 0.1065604E+01 Metallicity 0.4389327E+01 Ellipticity 0.1213059E-01 Gb(Abramov) 0.2023042E+00 Vb(Abramov) -0.2599216E+00 Hb(Abramov) -0.5761736E-01 Ex_ueg -0.5268303E-01 Ec_ueg -0.7681537E-02 Delta_ex -0.6094879E-01 Delta_ec 0.1507254E-01 Delta_et -0.1983956E+00 Pxc 0.6858398E+01 Qxc -0.4043698E+01 3,-1 76 3 +1 1.684417 2.883459 1.232535 Rho 0.1193625E-01 |GRAD(Rho)| 0.1576948E-15 GRAD(Rho)x -0.1194088E-15 GRAD(Rho)y 0.3630765E-16 GRAD(Rho)z -0.9638955E-16 Laplacian 0.5380019E-01 (-1/4)Del**2(Rho)) -0.1345005E-01 Diamond 0.1720396E-02 Metallicity 0.7985020E+00 Ellipticity -0.1151216E+01 Gb(Abramov) 0.1075668E-01 Vb(Abramov) -0.8063313E-02 Hb(Abramov) 0.2693368E-02 Ex_ueg -0.2014694E-02 Ec_ueg -0.4566270E-03 Delta_ex -0.2518657E-02 Delta_ec 0.4802428E-03 Delta_et -0.3764396E-02 Pxc 0.4412122E+01 Qxc -0.5244550E+01 3,+1 77 3 +1 1.733496 0.021366 0.248669 Rho 0.8796716E-02 |GRAD(Rho)| 0.1046046E-15 GRAD(Rho)x 0.1175682E-17 GRAD(Rho)y 0.1044428E-15 GRAD(Rho)z 0.5695450E-17 Laplacian 0.3602624E-01 (-1/4)Del**2(Rho)) -0.9006559E-02 Diamond 0.9612146E-03 Metallicity 0.7170155E+00 Ellipticity -0.1367605E+01 Gb(Abramov) 0.7080680E-02 Vb(Abramov) -0.5154801E-02 Hb(Abramov) 0.1925879E-02 Ex_ueg -0.1341156E-02 Ec_ueg -0.3137903E-03 Delta_ex -0.1640817E-02 Delta_ec 0.4811276E-03 Delta_et -0.3328480E-02 Pxc 0.4274050E+01 Qxc -0.3410357E+01 3,+1 78 3 +1 0.611266 2.401869 1.242550 Rho 0.2535415E-01 |GRAD(Rho)| 0.2099848E-15 GRAD(Rho)x -0.2737312E-16 GRAD(Rho)y 0.2077264E-15 GRAD(Rho)z -0.1393030E-16 Laplacian 0.9496432E-01 (-1/4)Del**2(Rho)) -0.2374108E-01 Diamond 0.1242087E-01 Metallicity 0.1587819E+01 Ellipticity -0.4068180E+01 Gb(Abramov) 0.2211014E-01 Vb(Abramov) -0.2047921E-01 Hb(Abramov) 0.1630935E-02 Ex_ueg -0.5501112E-02 Ec_ueg -0.1106562E-02 Delta_ex -0.5902684E-02 Delta_ec 0.1565365E-02 Delta_et -0.1387557E-01 Pxc 0.4971356E+01 Qxc -0.3770803E+01 3,+1 79 3 +3 1.790922 0.015388 1.291690 Rho 0.4347473E-02 |GRAD(Rho)| 0.1383236E-14 GRAD(Rho)x -0.6568097E-15 GRAD(Rho)y 0.9951309E-15 GRAD(Rho)z -0.7011823E-15 Laplacian 0.1807927E-01 (-1/4)Del**2(Rho)) -0.4519818E-02 Diamond 0.1376529E-03 Metallicity 0.4413947E+00 Ellipticity -0.1986371E+00 Gb(Abramov) 0.3345716E-02 Vb(Abramov) -0.2171614E-02 Hb(Abramov) 0.1174102E-02 Ex_ueg -0.5240438E-03 Ec_ueg -0.1189409E-03 Delta_ex -0.6383019E-03 Delta_ec 0.1463274E-03 Delta_et -0.9351865E-03 Pxc 0.4405918E+01 Qxc -0.4362148E+01 3,+3 80 3 +1 2.388347 -0.201185 1.694286 Rho 0.5533803E-02 |GRAD(Rho)| 0.1658026E-16 GRAD(Rho)x 0.1900424E-17 GRAD(Rho)y -0.1638634E-16 GRAD(Rho)z -0.1667702E-17 Laplacian 0.2276340E-01 (-1/4)Del**2(Rho)) -0.5690850E-02 Diamond 0.6118808E-03 Metallicity 0.5241017E+00 Ellipticity -0.3698747E+01 Gb(Abramov) 0.4290997E-02 Vb(Abramov) -0.2891145E-02 Hb(Abramov) 0.1399853E-02 Ex_ueg -0.7229085E-03 Ec_ueg -0.1699564E-03 Delta_ex -0.1157117E-02 Delta_ec 0.7218063E-03 Delta_et -0.4039140E-02 Pxc 0.4253495E+01 Qxc -0.1603085E+01 3,+1 81 3 -1 2.384910 -0.036173 1.692895 Rho 0.5547733E-02 |GRAD(Rho)| 0.2235846E-14 GRAD(Rho)x 0.6100538E-15 GRAD(Rho)y -0.2099246E-14 GRAD(Rho)z 0.4690519E-15 Laplacian 0.2242327E-01 (-1/4)Del**2(Rho)) -0.5605818E-02 Diamond 0.6939075E-03 Metallicity 0.5342855E+00 Ellipticity 0.3583843E+01 Gb(Abramov) 0.4236396E-02 Vb(Abramov) -0.2866975E-02 Hb(Abramov) 0.1369421E-02 Ex_ueg -0.7253358E-03 Ec_ueg -0.1705596E-03 Delta_ex -0.1212437E-02 Delta_ec 0.8396588E-03 Delta_et -0.4651188E-02 Pxc 0.4252682E+01 Qxc -0.1443964E+01 3,-1 82 3 -1 3.914082 -2.195709 0.038426 Rho 0.2148431E+00 |GRAD(Rho)| 0.1013442E-11 GRAD(Rho)x -0.9428831E-12 GRAD(Rho)y 0.3534814E-12 GRAD(Rho)z -0.1143992E-12 Laplacian 0.8083842E+00 (-1/4)Del**2(Rho)) -0.2020960E+00 Diamond 0.2506325E+01 Metallicity 0.6569480E+01 Ellipticity 0.2192115E-01 Gb(Abramov) 0.3560083E+00 Vb(Abramov) -0.5099206E+00 Hb(Abramov) -0.1539123E+00 Ex_ueg -0.9503426E-01 Ec_ueg -0.1271745E-01 Delta_ex -0.9492656E-01 Delta_ec 0.1848178E-01 Delta_et -0.2548002E+00 Pxc 0.7472745E+01 Qxc -0.5136223E+01 3,-1 83 3 -1 3.944729 2.210517 0.034892 Rho 0.2048946E+00 |GRAD(Rho)| 0.3401211E-14 GRAD(Rho)x 0.2155936E-14 GRAD(Rho)y 0.3766789E-15 GRAD(Rho)z -0.2603515E-14 Laplacian 0.7636783E+00 (-1/4)Del**2(Rho)) -0.1909196E+00 Diamond 0.2238446E+01 Metallicity 0.6425698E+01 Ellipticity 0.1976895E-01 Gb(Abramov) 0.3317450E+00 Vb(Abramov) -0.4725703E+00 Hb(Abramov) -0.1408254E+00 Ex_ueg -0.8921251E-01 Ec_ueg -0.1204623E-01 Delta_ex -0.8860347E-01 Delta_ec 0.1771498E-01 Delta_et -0.2435144E+00 Pxc 0.7405843E+01 Qxc -0.5001613E+01 3,-1 84 3 +1 -3.330955 -0.000344 1.226092 Rho 0.1217260E-01 |GRAD(Rho)| 0.2271670E-16 GRAD(Rho)x 0.5487582E-17 GRAD(Rho)y -0.1536146E-17 GRAD(Rho)z 0.2199034E-16 Laplacian 0.5544844E-01 (-1/4)Del**2(Rho)) -0.1386211E-01 Diamond 0.1783563E-02 Metallicity 0.8005024E+00 Ellipticity -0.1134100E+01 Gb(Abramov) 0.1109085E-01 Vb(Abramov) -0.8319587E-02 Hb(Abramov) 0.2771261E-02 Ex_ueg -0.2068058E-02 Ec_ueg -0.4675426E-03 Delta_ex -0.2599107E-02 Delta_ec 0.4756184E-03 Delta_et -0.3764962E-02 Pxc 0.4423251E+01 Qxc -0.5464690E+01 3,+1 85 3 -1 -3.659391 0.778653 -0.066259 Rho 0.1361761E+00 |GRAD(Rho)| 0.3503572E-15 GRAD(Rho)x -0.1261740E-16 GRAD(Rho)y -0.3500753E-15 GRAD(Rho)z -0.6181646E-17 Laplacian 0.5248310E+00 (-1/4)Del**2(Rho)) -0.1312077E+00 Diamond 0.9597077E+00 Metallicity 0.4732548E+01 Ellipticity 0.4474008E-01 Gb(Abramov) 0.1909630E+00 Vb(Abramov) -0.2507182E+00 Hb(Abramov) -0.5975524E-01 Ex_ueg -0.5174314E-01 Ec_ueg -0.7564545E-02 Delta_ex -0.5519117E-01 Delta_ec 0.1389357E-01 Delta_et -0.1828531E+00 Pxc 0.6840218E+01 Qxc -0.3972426E+01 3,-1 86 3 -1 -3.171000 1.497781 1.056263 Rho 0.8692274E-01 |GRAD(Rho)| 0.3308493E-15 GRAD(Rho)x 0.3806852E-16 GRAD(Rho)y 0.5616421E-16 GRAD(Rho)z -0.3238173E-15 Laplacian 0.3496155E+00 (-1/4)Del**2(Rho)) -0.8740389E-01 Diamond 0.3628300E+00 Metallicity 0.3361848E+01 Ellipticity 0.2283863E-01 Gb(Abramov) 0.1072424E+00 Vb(Abramov) -0.1270808E+00 Hb(Abramov) -0.1983847E-01 Ex_ueg -0.2843782E-01 Ec_ueg -0.4539941E-02 Delta_ex -0.3289905E-01 Delta_ec 0.9891221E-02 Delta_et -0.1192078E+00 Pxc 0.6263918E+01 Qxc -0.3326085E+01 3,-1 87 3 -1 -3.003069 1.692073 -0.999982 Rho 0.2221617E+00 |GRAD(Rho)| 0.8326336E-16 GRAD(Rho)x -0.1828236E-16 GRAD(Rho)y 0.8116185E-16 GRAD(Rho)z 0.3361027E-17 Laplacian 0.8749118E+00 (-1/4)Del**2(Rho)) -0.2187279E+00 Diamond 0.2786849E+01 Metallicity 0.6418463E+01 Ellipticity 0.5790276E-02 Gb(Abramov) 0.3798015E+00 Vb(Abramov) -0.5408750E+00 Hb(Abramov) -0.1610735E+00 Ex_ueg -0.9937506E-01 Ec_ueg -0.1321473E-01 Delta_ex -0.1034115E+00 Delta_ec 0.1942100E-01 Delta_et -0.2667138E+00 Pxc 0.7520023E+01 Qxc -0.5324727E+01 3,-1 88 3 +1 1.403306 -2.455622 0.111225 Rho 0.2982834E-01 |GRAD(Rho)| 0.1479752E-16 GRAD(Rho)x 0.1226330E-16 GRAD(Rho)y 0.7660277E-17 GRAD(Rho)z -0.3146157E-17 Laplacian 0.1131289E+00 (-1/4)Del**2(Rho)) -0.2828222E-01 Diamond 0.1754544E-01 Metallicity 0.1747517E+01 Ellipticity -0.3851075E+01 Gb(Abramov) 0.2709209E-01 Vb(Abramov) -0.2590196E-01 Hb(Abramov) 0.1190132E-02 Ex_ueg -0.6832145E-02 Ec_ueg -0.1334756E-02 Delta_ex -0.7264018E-02 Delta_ec 0.1716642E-02 Delta_et -0.1583079E-01 Pxc 0.5118648E+01 Qxc -0.4231527E+01 3,+1 89 3 -1 0.436966 2.414047 0.186375 Rho 0.6197358E-01 |GRAD(Rho)| 0.5334501E-13 GRAD(Rho)x 0.2164668E-13 GRAD(Rho)y -0.4871374E-13 GRAD(Rho)z 0.2020821E-14 Laplacian 0.2239433E+00 (-1/4)Del**2(Rho)) -0.5598583E-01 Diamond 0.1479892E+00 Metallicity 0.2986433E+01 Ellipticity 0.2192408E-01 Gb(Abramov) 0.6519020E-01 Vb(Abramov) -0.7439458E-01 Hb(Abramov) -0.9204376E-02 Ex_ueg -0.1811314E-01 Ec_ueg -0.3086701E-02 Delta_ex -0.1933560E-01 Delta_ec 0.6429977E-02 Delta_et -0.7152649E-01 Pxc 0.5868125E+01 Qxc -0.3007103E+01 3,-1 90 3 -1 0.036367 3.425647 -0.995433 Rho 0.2221985E+00 |GRAD(Rho)| 0.7369075E-15 GRAD(Rho)x 0.5989539E-16 GRAD(Rho)y 0.2611572E-16 GRAD(Rho)z 0.7340049E-15 Laplacian 0.8757171E+00 (-1/4)Del**2(Rho)) -0.2189293E+00 Diamond 0.2790843E+01 Metallicity 0.6414326E+01 Ellipticity 0.5573284E-02 Gb(Abramov) 0.3800002E+00 Vb(Abramov) -0.5410710E+00 Hb(Abramov) -0.1610709E+00 Ex_ueg -0.9939696E-01 Ec_ueg -0.1321723E-01 Delta_ex -0.1035163E+00 Delta_ec 0.1944716E-01 Delta_et -0.2671126E+00 Pxc 0.7520256E+01 Qxc -0.5322953E+01 3,-1 91 3 -1 0.284343 3.482318 1.062724 Rho 0.8657801E-01 |GRAD(Rho)| 0.2330831E-15 GRAD(Rho)x 0.7077214E-16 GRAD(Rho)y 0.1764137E-16 GRAD(Rho)z 0.2213771E-15 Laplacian 0.3479500E+00 (-1/4)Del**2(Rho)) -0.8698749E-01 Diamond 0.3594433E+00 Metallicity 0.3355642E+01 Ellipticity 0.2413665E-01 Gb(Abramov) 0.1066415E+00 Vb(Abramov) -0.1262955E+00 Hb(Abramov) -0.1965399E-01 Ex_ueg -0.2828754E-01 Ec_ueg -0.4519443E-02 Delta_ex -0.3271401E-01 Delta_ec 0.9855145E-02 Delta_et -0.1186752E+00 Pxc 0.6259076E+01 Qxc -0.3319486E+01 3,-1 92 3 -1 -0.047189 4.479190 0.044525 Rho 0.2141240E+00 |GRAD(Rho)| 0.5575378E-13 GRAD(Rho)x 0.8773134E-14 GRAD(Rho)y -0.5472847E-13 GRAD(Rho)z -0.6025887E-14 Laplacian 0.8088016E+00 (-1/4)Del**2(Rho)) -0.2022004E+00 Diamond 0.2495829E+01 Metallicity 0.6529504E+01 Ellipticity 0.2309648E-01 Gb(Abramov) 0.3548450E+00 Vb(Abramov) -0.5074895E+00 Hb(Abramov) -0.1526446E+00 Ex_ueg -0.9461041E-01 Ec_ueg -0.1266875E-01 Delta_ex -0.9488302E-01 Delta_ec 0.1848997E-01 Delta_et -0.2547871E+00 Pxc 0.7468014E+01 Qxc -0.5131594E+01 3,-1 93 3 -1 0.928021 1.621103 1.615626 Rho 0.3786939E-01 |GRAD(Rho)| 0.4490679E-15 GRAD(Rho)x 0.8501746E-16 GRAD(Rho)y 0.9780658E-16 GRAD(Rho)z 0.4299626E-15 Laplacian 0.1345398E+00 (-1/4)Del**2(Rho)) -0.3363495E-01 Diamond 0.4436222E-01 Metallicity 0.2187306E+01 Ellipticity 0.2341135E-01 Gb(Abramov) 0.3468496E-01 Vb(Abramov) -0.3573496E-01 Hb(Abramov) -0.1050007E-02 Ex_ueg -0.9392247E-02 Ec_ueg -0.1756222E-02 Delta_ex -0.1018463E-01 Delta_ec 0.3751036E-02 Delta_et -0.3670989E-01 Pxc 0.5347983E+01 Qxc -0.2715152E+01 3,-1 94 3 -1 1.272641 2.199147 3.755707 Rho 0.2176281E+00 |GRAD(Rho)| 0.1351887E-15 GRAD(Rho)x 0.1180561E-15 GRAD(Rho)y 0.5068645E-16 GRAD(Rho)z 0.4206704E-16 Laplacian 0.8025489E+00 (-1/4)Del**2(Rho)) -0.2006372E+00 Diamond 0.2532946E+01 Metallicity 0.6760826E+01 Ellipticity 0.9203380E-03 Gb(Abramov) 0.3598371E+00 Vb(Abramov) -0.5190369E+00 Hb(Abramov) -0.1591998E+00 Ex_ueg -0.9668035E-01 Ec_ueg -0.1290633E-01 Delta_ex -0.9459054E-01 Delta_ec 0.1834528E-01 Delta_et -0.2533661E+00 Pxc 0.7490925E+01 Qxc -0.5156124E+01 3,-1 95 3 -1 0.746118 2.726502 2.425447 Rho 0.1703759E+00 |GRAD(Rho)| 0.5299531E-14 GRAD(Rho)x 0.1880467E-14 GRAD(Rho)y -0.4344371E-14 GRAD(Rho)z 0.2382290E-14 Laplacian 0.6558713E+00 (-1/4)Del**2(Rho)) -0.1639678E+00 Diamond 0.1554851E+01 Metallicity 0.5501418E+01 Ellipticity 0.3895273E-01 Gb(Abramov) 0.2596545E+00 Vb(Abramov) -0.3553411E+00 Hb(Abramov) -0.9568666E-01 Ex_ueg -0.6975829E-01 Ec_ueg -0.9760380E-02 Delta_ex -0.7274441E-01 Delta_ec 0.1620323E-01 Delta_et -0.2194856E+00 Pxc 0.7147087E+01 Qxc -0.4489501E+01 3,-1 96 3 +1 1.549486 2.373533 0.121428 Rho 0.2833340E-01 |GRAD(Rho)| 0.2567150E-15 GRAD(Rho)x 0.2500995E-15 GRAD(Rho)y -0.5763974E-16 GRAD(Rho)z -0.5520467E-17 Laplacian 0.1070893E+00 (-1/4)Del**2(Rho)) -0.2677233E-01 Diamond 0.1502043E-01 Metallicity 0.1694460E+01 Ellipticity -0.3121484E+01 Gb(Abramov) 0.2540900E-01 Vb(Abramov) -0.2404566E-01 Hb(Abramov) 0.1363334E-02 Ex_ueg -0.6379451E-02 Ec_ueg -0.1257967E-02 Delta_ex -0.6738754E-02 Delta_ec 0.1551248E-02 Delta_et -0.1415082E-01 Pxc 0.5071240E+01 Qxc -0.4344086E+01 3,+1 97 3 -1 2.498733 -2.762800 -0.070714 Rho 0.1356573E+00 |GRAD(Rho)| 0.3734201E-15 GRAD(Rho)x -0.6319543E-16 GRAD(Rho)y -0.3641157E-15 GRAD(Rho)z -0.5355959E-16 Laplacian 0.5234179E+00 (-1/4)Del**2(Rho)) -0.1308545E+00 Diamond 0.9528240E+00 Metallicity 0.4715236E+01 Ellipticity 0.4457348E-01 Gb(Abramov) 0.1900713E+00 Vb(Abramov) -0.2492881E+00 Hb(Abramov) -0.5921680E-01 Ex_ueg -0.5148051E-01 Ec_ueg -0.7531799E-02 Delta_ex -0.5499274E-01 Delta_ec 0.1387044E-01 Delta_et -0.1824407E+00 Pxc 0.6835087E+01 Qxc -0.3964744E+01 3,-1 98 3 -1 -2.346673 2.302278 0.155868 Rho 0.1408418E+00 |GRAD(Rho)| 0.4940170E-15 GRAD(Rho)x -0.4621412E-15 GRAD(Rho)y -0.1231383E-15 GRAD(Rho)z -0.1237549E-15 Laplacian 0.5863525E+00 (-1/4)Del**2(Rho)) -0.1465881E+00 Diamond 0.1114070E+01 Metallicity 0.4480645E+01 Ellipticity 0.6218588E-02 Gb(Abramov) 0.2071936E+00 Vb(Abramov) -0.2677991E+00 Hb(Abramov) -0.6060551E-01 Ex_ueg -0.5412035E-01 Ec_ueg -0.7859862E-02 Delta_ex -0.6213975E-01 Delta_ec 0.1534997E-01 Delta_et -0.2029928E+00 Pxc 0.6885662E+01 Qxc -0.4048201E+01 3,-1 99 3 -1 1.498098 0.869673 -1.541431 Rho 0.5268811E-02 |GRAD(Rho)| 0.8194184E-17 GRAD(Rho)x 0.6827086E-17 GRAD(Rho)y 0.4448617E-17 GRAD(Rho)z 0.8633383E-18 Laplacian 0.1806103E-01 (-1/4)Del**2(Rho)) -0.4515257E-02 Diamond 0.4603875E-03 Metallicity 0.6086837E+00 Ellipticity 0.1247683E+02 Gb(Abramov) 0.3468232E-02 Vb(Abramov) -0.2421207E-02 Hb(Abramov) 0.1047025E-02 Ex_ueg -0.6771245E-03 Ec_ueg -0.1584991E-03 Delta_ex -0.9144735E-03 Delta_ec 0.5818379E-03 Delta_et -0.3204659E-02 Pxc 0.4272103E+01 Qxc -0.1571698E+01 3,-1 100 3 -1 -0.830660 3.167765 0.158118 Rho 0.1406383E+00 |GRAD(Rho)| 0.1814184E-15 GRAD(Rho)x -0.1096128E-15 GRAD(Rho)y -0.3399651E-16 GRAD(Rho)z -0.1405058E-15 Laplacian 0.5866223E+00 (-1/4)Del**2(Rho)) -0.1466556E+00 Diamond 0.1113276E+01 Metallicity 0.4467802E+01 Ellipticity 0.8605709E-02 Gb(Abramov) 0.2069751E+00 Vb(Abramov) -0.2672946E+00 Hb(Abramov) -0.6031949E-01 Ex_ueg -0.5401610E-01 Ec_ueg -0.7846950E-02 Delta_ex -0.6215334E-01 Delta_ec 0.1537458E-01 Delta_et -0.2032983E+00 Pxc 0.6883706E+01 Qxc -0.4042603E+01 3,-1 101 3 +1 1.661446 -2.877018 1.220912 Rho 0.1215563E-01 |GRAD(Rho)| 0.1848689E-16 GRAD(Rho)x -0.1815072E-16 GRAD(Rho)y -0.1531549E-17 GRAD(Rho)z -0.3157695E-17 Laplacian 0.5532172E-01 (-1/4)Del**2(Rho)) -0.1383043E-01 Diamond 0.1776680E-02 Metallicity 0.8004725E+00 Ellipticity -0.1134170E+01 Gb(Abramov) 0.1106543E-01 Vb(Abramov) -0.8300437E-02 Hb(Abramov) 0.2764997E-02 Ex_ueg -0.2064215E-02 Ec_ueg -0.4667581E-03 Delta_ex -0.2592338E-02 Delta_ec 0.4748466E-03 Delta_et -0.3757413E-02 Pxc 0.4422451E+01 Qxc -0.5459317E+01 3,+1 102 3 -1 0.741079 -2.726578 2.423944 Rho 0.1697144E+00 |GRAD(Rho)| 0.5698117E-15 GRAD(Rho)x 0.2089664E-15 GRAD(Rho)y 0.5293617E-15 GRAD(Rho)z 0.2818926E-16 Laplacian 0.6563408E+00 (-1/4)Del**2(Rho)) -0.1640852E+00 Diamond 0.1546094E+01 Metallicity 0.5461958E+01 Ellipticity 0.3887043E-01 Gb(Abramov) 0.2587612E+00 Vb(Abramov) -0.3534372E+00 Hb(Abramov) -0.9467601E-01 Ex_ueg -0.6939743E-01 Ec_ueg -0.9717245E-02 Delta_ex -0.7270372E-01 Delta_ec 0.1619158E-01 Delta_et -0.2191193E+00 Pxc 0.7141677E+01 Qxc -0.4490217E+01 3,-1 103 3 -1 0.442168 -2.421003 0.177078 Rho 0.5690491E-01 |GRAD(Rho)| 0.3952553E-14 GRAD(Rho)x -0.1571322E-14 GRAD(Rho)y 0.3626765E-14 GRAD(Rho)z -0.1408108E-16 Laplacian 0.2041849E+00 (-1/4)Del**2(Rho)) -0.5104622E-01 Diamond 0.1200965E+00 Metallicity 0.2841226E+01 Ellipticity 0.1904639E-01 Gb(Abramov) 0.5820312E-01 Vb(Abramov) -0.6536003E-01 Hb(Abramov) -0.7156904E-02 Ex_ueg -0.1616534E-01 Ec_ueg -0.2799963E-02 Delta_ex -0.1724594E-01 Delta_ec 0.5863456E-02 Delta_et -0.6384364E-01 Pxc 0.5773410E+01 Qxc -0.2941259E+01 3,-1 104 3 -1 1.888478 1.610372 0.179516 Rho 0.4806438E-01 |GRAD(Rho)| 0.1823845E-14 GRAD(Rho)x 0.1584912E-14 GRAD(Rho)y 0.7246618E-15 GRAD(Rho)z -0.5378951E-15 Laplacian 0.1729965E+00 (-1/4)Del**2(Rho)) -0.4324911E-01 Diamond 0.8254834E-01 Metallicity 0.2530938E+01 Ellipticity 0.1970660E-01 Gb(Abramov) 0.4707621E-01 Vb(Abramov) -0.5090331E-01 Hb(Abramov) -0.3827100E-02 Ex_ueg -0.1290673E-01 Ec_ueg -0.2308162E-02 Delta_ex -0.1407343E-01 Delta_ec 0.5110264E-02 Delta_et -0.5332082E-01 Pxc 0.5591776E+01 Qxc -0.2753953E+01 3,-1 105 3 -1 2.004212 2.009890 2.436647 Rho 0.1754424E+00 |GRAD(Rho)| 0.8317953E-16 GRAD(Rho)x 0.3084555E-16 GRAD(Rho)y 0.1411496E-16 GRAD(Rho)z -0.7594836E-16 Laplacian 0.6778850E+00 (-1/4)Del**2(Rho)) -0.1694712E+00 Diamond 0.1659678E+01 Metallicity 0.5589178E+01 Ellipticity 0.4128192E-01 Gb(Abramov) 0.2708483E+00 Vb(Abramov) -0.3722254E+00 Hb(Abramov) -0.1013771E+00 Ex_ueg -0.7253779E-01 Ec_ueg -0.1009163E-01 Delta_ex -0.7569934E-01 Delta_ec 0.1654943E-01 Delta_et -0.2247268E+00 Pxc 0.7187919E+01 Qxc -0.4574136E+01 3,-1 106 3 +3 1.591496 2.710119 1.143756 Rho 0.1182582E-01 |GRAD(Rho)| 0.1699169E-16 GRAD(Rho)x 0.4718452E-17 GRAD(Rho)y 0.7344365E-17 GRAD(Rho)z -0.1457786E-16 Laplacian 0.5240349E-01 (-1/4)Del**2(Rho)) -0.1310087E-01 Diamond 0.1216675E-02 Metallicity 0.8071828E+00 Ellipticity -0.7548447E+00 Gb(Abramov) 0.1049638E-01 Vb(Abramov) -0.7891890E-02 Hb(Abramov) 0.2604491E-02 Ex_ueg -0.1989880E-02 Ec_ueg -0.4515343E-03 Delta_ex -0.2318003E-02 Delta_ec 0.2375045E-03 Delta_et -0.2117350E-02 Pxc 0.4406929E+01 Qxc -0.9759828E+01 3,+3 107 3 -1 1.868835 -1.589837 0.175757 Rho 0.5842199E-01 |GRAD(Rho)| 0.1977453E-15 GRAD(Rho)x 0.1965472E-15 GRAD(Rho)y -0.1962469E-16 GRAD(Rho)z -0.9341926E-17 Laplacian 0.2101875E+00 (-1/4)Del**2(Rho)) -0.5254687E-01 Diamond 0.1281761E+00 Metallicity 0.2883812E+01 Ellipticity 0.1977280E-01 Gb(Abramov) 0.6028712E-01 Vb(Abramov) -0.6802738E-01 Hb(Abramov) -0.7740257E-02 Ex_ueg -0.1674250E-01 Ec_ueg -0.2885441E-02 Delta_ex -0.1787455E-01 Delta_ec 0.6037342E-02 Delta_et -0.6617539E-01 Pxc 0.5802403E+01 Qxc -0.2960665E+01 3,-1 108 3 +1 1.763866 -1.730923 1.230342 Rho 0.2464994E-01 |GRAD(Rho)| 0.9120610E-15 GRAD(Rho)x -0.5949044E-15 GRAD(Rho)y 0.4627865E-15 GRAD(Rho)z -0.5135881E-15 Laplacian 0.9174850E-01 (-1/4)Del**2(Rho)) -0.2293713E-01 Diamond 0.1161066E-01 Metallicity 0.1568101E+01 Ellipticity -0.4106170E+01 Gb(Abramov) 0.2128604E-01 Vb(Abramov) -0.1963495E-01 Hb(Abramov) 0.1651088E-02 Ex_ueg -0.5298337E-02 Ec_ueg -0.1071105E-02 Delta_ex -0.5667295E-02 Delta_ec 0.1525616E-02 Delta_et -0.1342804E-01 Pxc 0.4946606E+01 Qxc -0.3714759E+01 3,+1 109 3 +3 -3.147101 -0.000257 1.145100 Rho 0.1208181E-01 |GRAD(Rho)| 0.7603671E-13 GRAD(Rho)x -0.1391720E-14 GRAD(Rho)y 0.6159032E-13 GRAD(Rho)z -0.4456766E-13 Laplacian 0.5414023E-01 (-1/4)Del**2(Rho)) -0.1353506E-01 Diamond 0.1292762E-02 Metallicity 0.8096794E+00 Ellipticity -0.7921249E+00 Gb(Abramov) 0.1084988E-01 Vb(Abramov) -0.8164705E-02 Hb(Abramov) 0.2685176E-02 Ex_ueg -0.2047518E-02 Ec_ueg -0.4633470E-03 Delta_ex -0.2409144E-02 Delta_ec 0.2441352E-03 Delta_et -0.2184795E-02 Pxc 0.4418974E+01 Qxc -0.9868074E+01 3,+3 110 3 +1 -2.842597 -0.002159 0.112804 Rho 0.2992785E-01 |GRAD(Rho)| 0.7536855E-10 GRAD(Rho)x -0.1548091E-10 GRAD(Rho)y 0.7336653E-10 GRAD(Rho)z -0.7623163E-11 Laplacian 0.1133488E+00 (-1/4)Del**2(Rho)) -0.2833720E-01 Diamond 0.1759338E-01 Metallicity 0.1753835E+01 Ellipticity -0.3814351E+01 Gb(Abramov) 0.2717460E-01 Vb(Abramov) -0.2601199E-01 Hb(Abramov) 0.1162607E-02 Ex_ueg -0.6862552E-02 Ec_ueg -0.1339886E-02 Delta_ex -0.7279046E-02 Delta_ec 0.1709719E-02 Delta_et -0.1577984E-01 Pxc 0.5121744E+01 Qxc -0.4257451E+01 3,+1 111 3 -1 -1.192348 -2.074982 1.695667 Rho 0.5633648E-02 |GRAD(Rho)| 0.7033174E-17 GRAD(Rho)x 0.1882531E-18 GRAD(Rho)y -0.4654658E-17 GRAD(Rho)z -0.5269180E-17 Laplacian 0.2271412E-01 (-1/4)Del**2(Rho)) -0.5678531E-02 Diamond 0.7181708E-03 Metallicity 0.5411280E+00 Ellipticity 0.3165054E+01 Gb(Abramov) 0.4297823E-02 Vb(Abramov) -0.2917114E-02 Hb(Abramov) 0.1380708E-02 Ex_ueg -0.7403516E-03 Ec_ueg -0.1742824E-03 Delta_ex -0.1232116E-02 Delta_ec 0.8513942E-03 Delta_et -0.4738045E-02 Pxc 0.4248001E+01 Qxc -0.1447174E+01 3,-1 112 3 +1 -1.001036 -2.191299 1.697563 Rho 0.5600538E-02 |GRAD(Rho)| 0.1081448E-16 GRAD(Rho)x 0.1160965E-18 GRAD(Rho)y -0.7782539E-17 GRAD(Rho)z -0.7508100E-17 Laplacian 0.2309262E-01 (-1/4)Del**2(Rho)) -0.5773155E-02 Diamond 0.6090865E-03 Metallicity 0.5270554E+00 Ellipticity -0.2937582E+01 Gb(Abramov) 0.4355899E-02 Vb(Abramov) -0.2938643E-02 Hb(Abramov) 0.1417256E-02 Ex_ueg -0.7345558E-03 Ec_ueg -0.1728473E-03 Delta_ex -0.1159258E-02 Delta_ec 0.7012703E-03 Delta_et -0.3950614E-02 Pxc 0.4249739E+01 Qxc -0.1653083E+01 3,+1 113 3 +3 -0.898922 -1.549249 1.291391 Rho 0.4384980E-02 |GRAD(Rho)| 0.2343253E-17 GRAD(Rho)x 0.2202286E-19 GRAD(Rho)y -0.1521271E-17 GRAD(Rho)z -0.1782157E-17 Laplacian 0.1825965E-01 (-1/4)Del**2(Rho)) -0.4564913E-02 Diamond 0.1388706E-03 Metallicity 0.4433364E+00 Ellipticity -0.1664193E+00 Gb(Abramov) 0.3380574E-02 Vb(Abramov) -0.2196235E-02 Hb(Abramov) 0.1184339E-02 Ex_ueg -0.5300805E-03 Ec_ueg -0.1205427E-03 Delta_ex -0.6441290E-03 Delta_ec 0.1442574E-03 Delta_et -0.9294119E-03 Pxc 0.4397449E+01 Qxc -0.4465136E+01 3,+3 114 3 -1 0.114125 -1.569290 2.958383 Rho 0.1377624E+00 |GRAD(Rho)| 0.1740003E-15 GRAD(Rho)x 0.1548783E-15 GRAD(Rho)y -0.5692061E-17 GRAD(Rho)z -0.7909763E-16 Laplacian 0.5765216E+00 (-1/4)Del**2(Rho)) -0.1441304E+00 Diamond 0.1058044E+01 Metallicity 0.4392197E+01 Ellipticity 0.1324954E-01 Gb(Abramov) 0.2015951E+00 Vb(Abramov) -0.2590598E+00 Hb(Abramov) -0.5746472E-01 Ex_ueg -0.5254836E-01 Ec_ueg -0.7664792E-02 Delta_ex -0.6067475E-01 Delta_ec 0.1500129E-01 Delta_et -0.1973584E+00 Pxc 0.6855810E+01 Qxc -0.4044635E+01 3,-1 115 3 -1 2.526586 2.767872 -0.067799 Rho 0.1285263E+00 |GRAD(Rho)| 0.2838577E-15 GRAD(Rho)x 0.8735281E-16 GRAD(Rho)y -0.2700206E-15 GRAD(Rho)z 0.5792700E-17 Laplacian 0.4879605E+00 (-1/4)Del**2(Rho)) -0.1219901E+00 Diamond 0.8258069E+00 Metallicity 0.4622550E+01 Ellipticity 0.5095078E-01 Gb(Abramov) 0.1753110E+00 Vb(Abramov) -0.2286319E+00 Hb(Abramov) -0.5332086E-01 Ex_ueg -0.4790427E-01 Ec_ueg -0.7083409E-02 Delta_ex -0.5052401E-01 Delta_ec 0.1295222E-01 Delta_et -0.1686003E+00 Pxc 0.6762883E+01 Qxc -0.3900799E+01 3,-1 116 3 -1 0.002596 0.010834 -0.925485 Rho 0.1697061E+00 |GRAD(Rho)| 0.1737811E-15 GRAD(Rho)x 0.1330306E-17 GRAD(Rho)y 0.1707032E-17 GRAD(Rho)z -0.1737677E-15 Laplacian 0.1082763E+01 (-1/4)Del**2(Rho)) -0.2706908E+00 Diamond 0.2948717E+01 Metallicity 0.3310615E+01 Ellipticity 0.1146392E-02 Gb(Abramov) 0.3298193E+00 Vb(Abramov) -0.3889479E+00 Hb(Abramov) -0.5912856E-01 Ex_ueg -0.6939288E-01 Ec_ueg -0.9716701E-02 Delta_ex -0.1233030E+00 Delta_ec 0.3272010E-01 Delta_et -0.4592700E+00 Pxc 0.7141609E+01 Qxc -0.3768416E+01 3,-1 117 3 -1 1.151932 3.544128 -0.061981 Rho 0.1342899E+00 |GRAD(Rho)| 0.2018012E-15 GRAD(Rho)x -0.1940451E-15 GRAD(Rho)y -0.5522951E-16 GRAD(Rho)z 0.4464287E-17 Laplacian 0.5180327E+00 (-1/4)Del**2(Rho)) -0.1295082E+00 Diamond 0.9334575E+00 Metallicity 0.4684484E+01 Ellipticity 0.4436002E-01 Gb(Abramov) 0.1874519E+00 Vb(Abramov) -0.2453957E+00 Hb(Abramov) -0.5794377E-01 Ex_ueg -0.5078978E-01 Ec_ueg -0.7445561E-02 Delta_ex -0.5431533E-01 Delta_ec 0.1379907E-01 Delta_et -0.1812800E+00 Pxc 0.6821485E+01 Qxc -0.3936159E+01 3,-1 118 3 -1 2.876712 -1.985034 1.057161 Rho 0.8674368E-01 |GRAD(Rho)| 0.1162375E-15 GRAD(Rho)x 0.2950724E-16 GRAD(Rho)y 0.1117008E-15 GRAD(Rho)z -0.1278342E-16 Laplacian 0.3484216E+00 (-1/4)Del**2(Rho)) -0.8710540E-01 Diamond 0.3604735E+00 Metallicity 0.3361795E+01 Ellipticity 0.2334747E-01 Gb(Abramov) 0.1068753E+00 Vb(Abramov) -0.1266453E+00 Hb(Abramov) -0.1976994E-01 Ex_ueg -0.2835974E-01 Ec_ueg -0.4529293E-02 Delta_ex -0.3276672E-01 Delta_ec 0.9853773E-02 Delta_et -0.1186967E+00 Pxc 0.6261405E+01 Qxc -0.3325296E+01 3,-1 119 3 -1 2.961257 -1.731373 -0.998694 Rho 0.2218885E+00 |GRAD(Rho)| 0.1318983E-15 GRAD(Rho)x 0.2018649E-16 GRAD(Rho)y -0.6425253E-16 GRAD(Rho)z 0.1134075E-15 Laplacian 0.8740541E+00 (-1/4)Del**2(Rho)) -0.2185135E+00 Diamond 0.2780358E+01 Metallicity 0.6411598E+01 Ellipticity 0.5003502E-02 Gb(Abramov) 0.3791791E+00 Vb(Abramov) -0.5398448E+00 Hb(Abramov) -0.1606656E+00 Ex_ueg -0.9921215E-01 Ec_ueg -0.1319611E-01 Delta_ex -0.1032793E+00 Delta_ec 0.1941265E-01 Delta_et -0.2665992E+00 Pxc 0.7518287E+01 Qxc -0.5320204E+01 3,-1 120 3 -1 -0.652797 0.003064 0.010143 Rho 0.1158339E+00 |GRAD(Rho)| 0.3035566E-15 GRAD(Rho)x -0.2611120E-15 GRAD(Rho)y -0.2596125E-17 GRAD(Rho)z 0.1547915E-15 Laplacian 0.5247078E+00 (-1/4)Del**2(Rho)) -0.1311770E+00 Diamond 0.9075688E+00 Metallicity 0.3614834E+01 Ellipticity 0.1000696E-01 Gb(Abramov) 0.1664818E+00 Vb(Abramov) -0.2017866E+00 Hb(Abramov) -0.3530483E-01 Ex_ueg -0.4170286E-01 Ec_ueg -0.6293815E-02 Delta_ex -0.5473988E-01 Delta_ec 0.1738121E-01 Delta_et -0.2270191E+00 Pxc 0.6626007E+01 Qxc -0.3149371E+01 3,-1 121 3 -1 0.124133 1.565522 2.952498 Rho 0.1320399E+00 |GRAD(Rho)| 0.4597614E-15 GRAD(Rho)x 0.4008024E-15 GRAD(Rho)y 0.2063101E-15 GRAD(Rho)z -0.9041060E-16 Laplacian 0.5537714E+00 (-1/4)Del**2(Rho)) -0.1384429E+00 Diamond 0.9676847E+00 Metallicity 0.4260474E+01 Ellipticity 0.1145278E-01 Gb(Abramov) 0.1906006E+00 Vb(Abramov) -0.2427584E+00 Hb(Abramov) -0.5215776E-01 Ex_ueg -0.4965832E-01 Ec_ueg -0.7303924E-02 Delta_ex -0.5770733E-01 Delta_ec 0.1459721E-01 Delta_et -0.1908388E+00 Pxc 0.6798855E+01 Qxc -0.3953313E+01 3,-1 122 3 -1 1.302023 0.884858 2.956162 Rho 0.1365969E+00 |GRAD(Rho)| 0.4526118E-14 GRAD(Rho)x -0.2535542E-15 GRAD(Rho)y 0.4499954E-14 GRAD(Rho)z -0.4145718E-15 Laplacian 0.5723815E+00 (-1/4)Del**2(Rho)) -0.1430954E+00 Diamond 0.1041837E+01 Metallicity 0.4361765E+01 Ellipticity 0.1332464E-01 Gb(Abramov) 0.1994216E+00 Vb(Abramov) -0.2557479E+00 Hb(Abramov) -0.5632626E-01 Ex_ueg -0.5195644E-01 Ec_ueg -0.7591123E-02 Delta_ex -0.6013820E-01 Delta_ec 0.1496567E-01 Delta_et -0.1967137E+00 Pxc 0.6844369E+01 Qxc -0.4018411E+01 3,-1 123 3 -1 -3.657086 -0.788232 -0.060679 Rho 0.1353955E+00 |GRAD(Rho)| 0.1378660E-13 GRAD(Rho)x 0.5742599E-14 GRAD(Rho)y 0.1246750E-13 GRAD(Rho)z -0.1286275E-14 Laplacian 0.5218641E+00 (-1/4)Del**2(Rho)) -0.1304660E+00 Diamond 0.9478387E+00 Metallicity 0.4714070E+01 Ellipticity 0.4435263E-01 Gb(Abramov) 0.1894817E+00 Vb(Abramov) -0.2484973E+00 Hb(Abramov) -0.5901565E-01 Ex_ueg -0.5134805E-01 Ec_ueg -0.7515275E-02 Delta_ex -0.5480444E-01 Delta_ec 0.1383660E-01 Delta_et -0.1819412E+00 Pxc 0.6832491E+01 Qxc -0.3960832E+01 3,-1 124 3 -1 -1.417376 -0.680869 2.959272 Rho 0.1356901E+00 |GRAD(Rho)| 0.3523483E-13 GRAD(Rho)x -0.2160217E-13 GRAD(Rho)y 0.9556077E-14 GRAD(Rho)z 0.2614422E-13 Laplacian 0.5672927E+00 (-1/4)Del**2(Rho)) -0.1418232E+00 Diamond 0.1023325E+01 Metallicity 0.4352308E+01 Ellipticity 0.1287507E-01 Gb(Abramov) 0.1974252E+00 Vb(Abramov) -0.2530271E+00 Hb(Abramov) -0.5560197E-01 Ex_ueg -0.5149709E-01 Ec_ueg -0.7533867E-02 Delta_ex -0.5949584E-01 Delta_ec 0.1483571E-01 Delta_et -0.1947612E+00 Pxc 0.6835412E+01 Qxc -0.4010313E+01 3,-1 125 3 -1 1.143132 -3.551792 -0.069049 Rho 0.1360719E+00 |GRAD(Rho)| 0.1356881E-15 GRAD(Rho)x 0.1176630E-15 GRAD(Rho)y -0.6561435E-16 GRAD(Rho)z 0.1616901E-16 Laplacian 0.5246779E+00 (-1/4)Del**2(Rho)) -0.1311695E+00 Diamond 0.9588164E+00 Metallicity 0.4727896E+01 Ellipticity 0.4393705E-01 Gb(Abramov) 0.1908056E+00 Vb(Abramov) -0.2504417E+00 Hb(Abramov) -0.5963612E-01 Ex_ueg -0.5169038E-01 Ec_ueg -0.7557969E-02 Delta_ex -0.5516794E-01 Delta_ec 0.1389753E-01 Delta_et -0.1828938E+00 Pxc 0.6839189E+01 Qxc -0.3969621E+01 3,-1 126 3 +3 1.569269 -2.718929 1.141213 Rho 0.1206668E-01 |GRAD(Rho)| 0.6627601E-16 GRAD(Rho)x -0.2404494E-16 GRAD(Rho)y 0.5811977E-16 GRAD(Rho)z -0.2089121E-16 Laplacian 0.5401453E-01 (-1/4)Del**2(Rho)) -0.1350363E-01 Diamond 0.1289772E-02 Metallicity 0.8098701E+00 Ellipticity -0.7923001E+00 Gb(Abramov) 0.1082512E-01 Vb(Abramov) -0.8146607E-02 Hb(Abramov) 0.2678513E-02 Ex_ueg -0.2044099E-02 Ec_ueg -0.4626479E-03 Delta_ex -0.2403322E-02 Delta_ec 0.2447306E-03 Delta_et -0.2187235E-02 Pxc 0.4418261E+01 Qxc -0.9820276E+01 3,+3 127 3 -1 2.904848 1.999987 1.059582 Rho 0.7520674E-01 |GRAD(Rho)| 0.3456826E-15 GRAD(Rho)x -0.7094303E-16 GRAD(Rho)y 0.3643745E-16 GRAD(Rho)z 0.3363568E-15 Laplacian 0.3028509E+00 (-1/4)Del**2(Rho)) -0.7571273E-01 Diamond 0.2623788E+00 Metallicity 0.3048917E+01 Ellipticity 0.2259928E-01 Gb(Abramov) 0.8894879E-01 Vb(Abramov) -0.1021848E+00 Hb(Abramov) -0.1323606E-01 Ex_ueg -0.2344557E-01 Ec_ueg -0.3849531E-02 Delta_ex -0.2754254E-01 Delta_ec 0.8769887E-02 Delta_et -0.1023292E+00 Pxc 0.6090500E+01 Qxc -0.3140581E+01 3,-1 128 3 -1 -3.877817 2.288870 0.038694 Rho 0.2150771E+00 |GRAD(Rho)| 0.4293473E-15 GRAD(Rho)x -0.2013906E-15 GRAD(Rho)y 0.3772481E-15 GRAD(Rho)z 0.3827234E-16 Laplacian 0.8088341E+00 (-1/4)Del**2(Rho)) -0.2022085E+00 Diamond 0.2510667E+01 Metallicity 0.6577751E+01 Ellipticity 0.2236390E-01 Gb(Abramov) 0.3564852E+00 Vb(Abramov) -0.5107619E+00 Hb(Abramov) -0.1542767E+00 Ex_ueg -0.9517232E-01 Ec_ueg -0.1273331E-01 Delta_ex -0.9500396E-01 Delta_ec 0.1848267E-01 Delta_et -0.2548156E+00 Pxc 0.7474282E+01 Qxc -0.5140165E+01 3,-1 129 3 -1 -0.831445 -3.183072 0.166022 Rho 0.1412713E+00 |GRAD(Rho)| 0.2282727E-14 GRAD(Rho)x -0.2064240E-14 GRAD(Rho)y 0.9413518E-15 GRAD(Rho)z -0.2522193E-15 Laplacian 0.5879477E+00 (-1/4)Del**2(Rho)) -0.1469869E+00 Diamond 0.1121288E+01 Metallicity 0.4491219E+01 Ellipticity 0.7059441E-02 Gb(Abramov) 0.2080163E+00 Vb(Abramov) -0.2690458E+00 Hb(Abramov) -0.6102943E-01 Ex_ueg -0.5434048E-01 Ec_ueg -0.7887112E-02 Delta_ex -0.6235594E-01 Delta_ec 0.1538220E-01 Delta_et -0.2035176E+00 Pxc 0.6889782E+01 Qxc -0.4053773E+01 3,-1 130 3 -1 3.162637 -0.864405 0.162257 Rho 0.1416145E+00 |GRAD(Rho)| 0.2652587E-15 GRAD(Rho)x 0.5731364E-16 GRAD(Rho)y 0.2427258E-15 GRAD(Rho)z 0.9034115E-16 Laplacian 0.5874021E+00 (-1/4)Del**2(Rho)) -0.1468505E+00 Diamond 0.1123247E+01 Metallicity 0.4513606E+01 Ellipticity 0.8320921E-02 Gb(Abramov) 0.2083713E+00 Vb(Abramov) -0.2698920E+00 Hb(Abramov) -0.6152072E-01 Ex_ueg -0.5451657E-01 Ec_ueg -0.7908898E-02 Delta_ex -0.6233191E-01 Delta_ec 0.1535368E-01 Delta_et -0.2032046E+00 Pxc 0.6893067E+01 Qxc -0.4059739E+01 3,-1 131 3 -1 3.180575 0.889483 0.155405 Rho 0.1311866E+00 |GRAD(Rho)| 0.3029343E-14 GRAD(Rho)x -0.2096407E-15 GRAD(Rho)y 0.2922792E-14 GRAD(Rho)z -0.7682792E-15 Laplacian 0.5426623E+00 (-1/4)Del**2(Rho)) -0.1356656E+00 Diamond 0.9363415E+00 Metallicity 0.4300964E+01 Ellipticity 0.6641814E-02 Gb(Abramov) 0.1876925E+00 Vb(Abramov) -0.2397194E+00 Hb(Abramov) -0.5202694E-01 Ex_ueg -0.4923087E-01 Ec_ueg -0.7250294E-02 Delta_ex -0.5640688E-01 Delta_ec 0.1422932E-01 Delta_et -0.1856516E+00 Pxc 0.6790190E+01 Qxc -0.3964129E+01 3,-1 132 3 -1 2.992689 1.752312 -0.992133 Rho 0.2121980E+00 |GRAD(Rho)| 0.5965757E-15 GRAD(Rho)x 0.1260588E-15 GRAD(Rho)y 0.1325031E-15 GRAD(Rho)z 0.5678509E-15 Laplacian 0.8295565E+00 (-1/4)Del**2(Rho)) -0.2073891E+00 Diamond 0.2501975E+01 Metallicity 0.6270991E+01 Ellipticity 0.7239984E-02 Gb(Abramov) 0.3550153E+00 Vb(Abramov) -0.5026415E+00 Hb(Abramov) -0.1476262E+00 Ex_ueg -0.9347746E-01 Ec_ueg -0.1253846E-01 Delta_ex -0.9690199E-01 Delta_ec 0.1867405E-01 Delta_et -0.2558996E+00 Pxc 0.7455261E+01 Qxc -0.5189127E+01 3,-1 133 3 -1 -2.996847 -1.703557 -0.987916 Rho 0.2220111E+00 |GRAD(Rho)| 0.7263965E-15 GRAD(Rho)x 0.6444227E-16 GRAD(Rho)y -0.3408291E-16 GRAD(Rho)z 0.7227292E-15 Laplacian 0.8751338E+00 (-1/4)Del**2(Rho)) -0.2187834E+00 Diamond 0.2784485E+01 Metallicity 0.6409584E+01 Ellipticity 0.6207750E-02 Gb(Abramov) 0.3795741E+00 Vb(Abramov) -0.5403648E+00 Hb(Abramov) -0.1607907E+00 Ex_ueg -0.9928523E-01 Ec_ueg -0.1320446E-01 Delta_ex -0.1034148E+00 Delta_ec 0.1942133E-01 Delta_et -0.2666757E+00 Pxc 0.7519066E+01 Qxc -0.5324807E+01 3,-1 134 3 -1 -2.342113 -2.311514 0.169572 Rho 0.1406441E+00 |GRAD(Rho)| 0.4534198E-15 GRAD(Rho)x -0.4313905E-15 GRAD(Rho)y 0.1153591E-15 GRAD(Rho)z -0.7863854E-16 Laplacian 0.5857295E+00 (-1/4)Del**2(Rho)) -0.1464324E+00 Diamond 0.1111471E+01 Metallicity 0.4474919E+01 Ellipticity 0.7338951E-02 Gb(Abramov) 0.2068338E+00 Vb(Abramov) -0.2672351E+00 Hb(Abramov) -0.6040138E-01 Ex_ueg -0.5401906E-01 Ec_ueg -0.7847317E-02 Delta_ex -0.6205756E-01 Delta_ec 0.1534782E-01 Delta_et -0.2029391E+00 Pxc 0.6883761E+01 Qxc -0.4043412E+01 3,-1 135 3 -1 -2.730187 -0.715956 2.428079 Rho 0.1685678E+00 |GRAD(Rho)| 0.6936603E-13 GRAD(Rho)x 0.2965391E-13 GRAD(Rho)y 0.5111002E-13 GRAD(Rho)z 0.3633259E-13 Laplacian 0.6517399E+00 (-1/4)Del**2(Rho)) -0.1629350E+00 Diamond 0.1522487E+01 Metallicity 0.5438719E+01 Ellipticity 0.3796392E-01 Gb(Abramov) 0.2563163E+00 Vb(Abramov) -0.3496975E+00 Hb(Abramov) -0.9338127E-01 Ex_ueg -0.6877300E-01 Ec_ueg -0.9642532E-02 Delta_ex -0.7206932E-01 Delta_ec 0.1610129E-01 Delta_et -0.2177095E+00 Pxc 0.7132255E+01 Qxc -0.4475997E+01 3,-1 136 3 -1 0.283071 -3.493580 1.058666 Rho 0.8731328E-01 |GRAD(Rho)| 0.1725825E-14 GRAD(Rho)x -0.3265329E-15 GRAD(Rho)y -0.1453564E-15 GRAD(Rho)z -0.1688408E-14 Laplacian 0.3512329E+00 (-1/4)Del**2(Rho)) -0.8780823E-01 Diamond 0.3665240E+00 Metallicity 0.3371464E+01 Ellipticity 0.2239865E-01 Gb(Abramov) 0.1078792E+00 Vb(Abramov) -0.1279502E+00 Hb(Abramov) -0.2007096E-01 Ex_ueg -0.2860831E-01 Ec_ueg -0.4563175E-02 Delta_ex -0.3308595E-01 Delta_ec 0.9928729E-02 Delta_et -0.1197751E+00 Pxc 0.6269386E+01 Qxc -0.3332345E+01 3,-1 137 3 -1 0.018785 -3.443760 -0.995026 Rho 0.2222428E+00 |GRAD(Rho)| 0.6014400E-15 GRAD(Rho)x -0.8549612E-16 GRAD(Rho)y 0.1180154E-15 GRAD(Rho)z -0.5835176E-15 Laplacian 0.8758000E+00 (-1/4)Del**2(Rho)) -0.2189500E+00 Diamond 0.2790491E+01 Metallicity 0.6415852E+01 Ellipticity 0.6019469E-02 Gb(Abramov) 0.3800918E+00 Vb(Abramov) -0.5412336E+00 Hb(Abramov) -0.1611418E+00 Ex_ueg -0.9942341E-01 Ec_ueg -0.1322025E-01 Delta_ex -0.1035239E+00 Delta_ec 0.1943433E-01 Delta_et -0.2668838E+00 Pxc 0.7520538E+01 Qxc -0.5326856E+01 3,-1 138 3 -1 1.269023 -2.202583 3.756683 Rho 0.2183240E+00 |GRAD(Rho)| 0.3964382E-14 GRAD(Rho)x -0.3415603E-14 GRAD(Rho)y 0.1407132E-14 GRAD(Rho)z -0.1438736E-14 Laplacian 0.8024386E+00 (-1/4)Del**2(Rho)) -0.2006096E+00 Diamond 0.2542716E+01 Metallicity 0.6797831E+01 Ellipticity 0.9365889E-04 Gb(Abramov) 0.3610248E+00 Vb(Abramov) -0.5214401E+00 Hb(Abramov) -0.1604152E+00 Ex_ueg -0.9709278E-01 Ec_ueg -0.1295360E-01 Delta_ex -0.9465774E-01 Delta_ec 0.1833023E-01 Delta_et -0.2532233E+00 Pxc 0.7495431E+01 Qxc -0.5164023E+01 3,-1 139 3 -1 1.986555 -2.002836 2.424235 Rho 0.1696947E+00 |GRAD(Rho)| 0.1155260E-13 GRAD(Rho)x -0.9554179E-14 GRAD(Rho)y 0.1143562E-14 GRAD(Rho)z 0.6393161E-14 Laplacian 0.6549847E+00 (-1/4)Del**2(Rho)) -0.1637462E+00 Diamond 0.1542857E+01 Metallicity 0.5472207E+01 Ellipticity 0.3863609E-01 Gb(Abramov) 0.2585063E+00 Vb(Abramov) -0.3532664E+00 Hb(Abramov) -0.9476012E-01 Ex_ueg -0.6938669E-01 Ec_ueg -0.9715961E-02 Delta_ex -0.7255286E-01 Delta_ec 0.1616122E-01 Delta_et -0.2187126E+00 Pxc 0.7141516E+01 Qxc -0.4489318E+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 62 103 129 137 136 125 66 82 89 90 100 117 91 92 51 124 62 135 55 50 107 130 119 118 97 94 93 122 121 105 95 128 53 87 98 85 86 48 133 134 123 49 47 74 75 114 139 102 138 104 131 132 83 127 115 69 99 116 72 120 81 111 57 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 15 16 18 22 25 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 21 36 36 36 20 24 27 2.338030 1.935744 1.771102 2.143724 1.964530 1.784915 1.785736 2.301437 1.771162 1.937357 1.970080 2.147297 1.787003 2.534704 1.954395 1.939224 1.881422 1.877621 1.779615 2.326750 1.935136 1.771764 2.146587 1.965688 1.780566 2.510785 1.951326 1.965089 1.865800 1.877501 1.785294 2.330761 1.771270 1.936941 1.964330 2.145458 2.325904 1.771545 1.937402 1.966607 2.141932 1.785482 2.530382 1.947311 1.948327 1.878850 1.878568 1.779400 2.392176 1.941658 1.762566 1.777730 2.184512 1.965121 1.729421 3.348521 1.566455 1.724589 1.729359 3.249975 3.245032 3.255962 2.338662 1.936065 1.771130 2.144090 1.964979 1.784931 1.785749 2.302063 1.771192 1.937718 1.970496 2.147651 1.787018 2.535125 1.954805 1.939642 1.881801 1.877981 1.779620 2.327380 1.935490 1.771794 2.146950 1.966106 1.780570 2.511287 1.951738 1.965497 1.866112 1.877851 1.785310 2.331387 1.771300 1.937304 1.964777 2.145820 2.326527 1.771574 1.937722 1.967030 2.142296 1.785497 2.530816 1.947770 1.948749 1.879204 1.878935 1.779404 2.392980 1.942159 1.762654 1.777765 2.185030 1.965743 1.729469 3.409109 1.566456 1.724654 1.729404 3.251811 3.245868 3.256932 27 23 22 25 25 22 21 27 24 26 25 25 22 29 23 23 24 26 21 31 23 22 25 23 23 29 23 23 24 23 22 29 23 30 24 25 27 22 23 23 25 22 29 28 23 23 24 21 27 23 22 21 25 23 21 37 22 24 22 35 35 35 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 W W W O O W W Mo O O O O O O O O O O O O O O O O O O O O O O O Si O O O O O O O O 2.3312 -0.9184 2.3249 2.3569 2.3267 2.3494 2.3303 -0.9231 -0.9188 2.3331 2.3581 2.1534 -1.1533 -1.0263 -1.1441 -1.1537 -0.8580 -0.9613 -0.8581 -0.9835 -0.7816 -0.9842 -0.8569 -0.9926 -0.9929 -0.8580 -0.9833 -0.8569 -1.0045 -0.8432 -0.9795 -1.0259 -1.0055 -0.9893 -1.0066 1.8302 -0.9188 -1.0049 -1.0251 -1.0041 -0.9185 -0.9215 -0.9195 -0.9223 2.1395 1.9433 2.1430 2.1167 2.1389 2.1182 2.1384 1.9429 1.9434 2.1377 2.1159 2.0146 1.9056 1.8916 1.9067 1.9053 1.9491 1.9308 1.9487 1.9261 1.9608 1.9258 1.9490 1.9269 1.9269 1.9489 1.9260 1.9490 1.9340 1.9531 1.9356 1.9328 1.9338 1.9351 1.9336 2.3998 1.9434 1.9339 1.9327 1.9347 1.9436 1.9433 1.9433 1.9432 6.1118 4.9469 6.1128 6.1067 6.1114 6.1089 6.1120 4.9513 4.9471 6.1113 6.1064 6.1250 5.2217 5.1123 5.2118 5.2223 4.8788 5.0034 4.8792 5.0291 4.7926 5.0302 4.8777 5.0365 5.0369 4.8788 5.0292 4.8777 5.0425 4.8643 5.0169 5.0622 5.0436 5.0255 5.0450 7.2017 4.9472 5.0428 5.0614 5.0412 4.9466 4.9492 4.9481 4.9501 3.3879 0.0283 3.3896 3.3893 3.3934 3.3931 3.3896 0.0289 0.0283 3.3882 3.3891 3.7070 0.0260 0.0223 0.0257 0.0261 0.0302 0.0271 0.0302 0.0283 0.0282 0.0282 0.0303 0.0291 0.0291 0.0302 0.0281 0.0302 0.0281 0.0259 0.0270 0.0309 0.0281 0.0287 0.0280 0.5683 0.0283 0.0282 0.0309 0.0282 0.0283 0.0290 0.0281 0.0290 14.0296 0.0000 14.0297 14.0304 14.0296 14.0304 14.0296 0.0000 0.0000 14.0296 14.0304 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 W O W W W W W O O W W Mo O O O O O O O O O O O O O O O O O O O O O O O Si O O O O O O O O 2.480058 -0.986972 2.482098 2.486054 2.479555 2.487018 2.480096 -0.992972 -0.987637 2.480971 2.486824 3.146895 -1.056264 -1.094942 -1.098544 -1.056443 -0.935071 -1.121946 -0.935440 -1.015344 -1.078517 -1.016775 -0.933442 -1.004872 -1.005330 -0.934781 -1.016670 -0.933622 -1.036468 -1.133494 -1.100505 -1.027231 -1.036903 -1.136352 -1.038461 1.750416 -0.987965 -1.036870 -1.026617 -1.035817 -0.986743 -0.990795 -0.988282 -0.991897 1.947192 -0.928865 1.950500 1.905552 1.950961 1.908337 1.947337 -0.932506 -0.931813 1.947169 1.906246 2.351281 -0.681344 -1.066048 -0.740528 -0.678381 -0.851805 -0.821230 -0.852419 -0.745998 -0.890645 -0.749625 -0.849696 -0.716716 -0.715264 -0.851519 -0.748943 -0.850067 -0.890669 -0.970734 -0.958302 -0.850260 -0.894226 -0.931705 -0.895950 1.475986 -0.932513 -0.894185 -0.848114 -0.893045 -0.930711 -0.933243 -0.929116 -0.934376 2.042918 -0.903296 2.043196 2.011258 2.042792 2.017765 2.042239 -0.898503 -0.905698 2.042729 2.017790 2.452541 -0.761037 -1.030395 -0.807767 -0.770059 -0.851393 -0.918419 -0.852330 -0.853336 -0.891740 -0.851343 -0.851299 -0.813612 -0.813868 -0.851440 -0.850770 -0.850479 -0.907947 -0.950724 -0.970036 -0.908644 -0.913065 -0.999200 -0.913638 1.418856 -0.906261 -0.911660 -0.909499 -0.911687 -0.905291 -0.898170 -0.900138 -0.899344 1.53200928 0.56528708 -30.27638961 30.32039528 -44.40776784 2.64031690 -1.53268158 -47.94578421 -1.49245445 92.35355205 -303.8496 347.6996 46.5388 -367.2689 -125.6980 -402.5781 Apr18-2024 02:49:39 Nodes: 1 Procs: 1 Apr18-2024 02:49:40 Nodes: 1 Procs: 1 0 Apr18-2024 02:49:40 Nodes: 1 Procs: 1 Apr18-2024 02:49:41 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr18-2024 02:49:42 Nodes: 1 Procs: 1 Apr18-2024 02:49:42 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr18-2024 02:49:42 Nodes: 1 Procs: 1 Apr18-2024 02:49:43 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr18-2024 02:49:45 Nodes: 1 Procs: 28 *** (NO TITLE) *** -10 -14.32836901 -14.64142337 -14.65811013 -14.76792666 -14.77898530 -14.78537852 -14.78797389 -14.79019969 -14.79078096 -14.79184147 -14.79254806 -14.79307222 -14.79388923 -14.79419686 -14.79425053 -14.79427651 -14.79439001 -14.79441855 -14.79447498 GEOMETRY CONVERGED