ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar11-2024 09:53:48 Molybdenum (TZP, 3d frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.68 0.02 0.75 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 Mar11-2024 09:53:48 Nodes: 1 Procs: 1 Mar11-2024 09:53:48 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar11-2024 09:53:49 Molybdenum (TZP, 3d frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.64 0.02 0.71 1 2 3 4 5 1 2 3 4 1 2 3 2.000 2.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 3.000 0.000 0.000 -70.348 -4.706 1.094 14.838 117.594 -43.980 -0.956 23.495 177.742 -5.162 7.884 88.247 S S S S S P P P P D D D S P D S P S D S P D S P 1 1 1 2 2 3 2 4 3 3 5 4 2.00 6.00 3.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -70.3477 -43.9800 -5.1622 -4.7064 -0.9562 1.0935 7.8841 14.8384 23.4949 88.2471 117.5944 177.7416 1 V -0.0000 4.0000 6.0000 3.0000 0.0000 Mar11-2024 09:53:48 Nodes: 1 Procs: 1 Mar11-2024 09:53:48 Nodes: 1 Procs: 1 0 Mar11-2024 09:53:49 Nodes: 1 Procs: 1 Mar11-2024 09:53:49 Nodes: 1 Procs: 1 Vanadium (TZP, 2p frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar11-2024 09:53:50 Molybdenum (TZP, 3d frozen) kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 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 Mar11-2024 09:53:48 Nodes: 1 Procs: 1 Mar11-2024 09:53:48 Nodes: 1 Procs: 1 0 Mar11-2024 09:53:49 Nodes: 1 Procs: 1 Mar11-2024 09:53:49 Nodes: 1 Procs: 1 Vanadium (TZP, 2p frozen) 0 Mar11-2024 09:53:50 Nodes: 1 Procs: 1 Mar11-2024 09:53:50 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar11-2024 09:53:51 Molybdenum (TZP, 3d frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 1458.3810999999987 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-3 3.069243 -1.895301 -0.057596 Rho 0.1240649E+06 3,-3 5 3 -3 1.106524 1.916556 2.922640 Rho 0.1240652E+06 3,-3 6 3 -3 -3.176000 1.710392 -0.057596 Rho 0.1240649E+06 3,-3 7 3 -3 -3.176000 -1.710392 -0.057596 Rho 0.1240649E+06 3,-3 8 3 -3 1.106524 -1.916556 2.922640 Rho 0.1240652E+06 3,-3 9 3 -3 3.069243 1.895301 -0.057596 Rho 0.1240649E+06 3,-3 10 3 -3 4.725065 -2.508561 0.118338 Rho 0.3192706E+03 3,-3 11 3 -3 1.431923 2.480164 4.570105 Rho 0.3192485E+03 3,-3 12 3 -3 -4.535010 2.837746 0.118338 Rho 0.3192706E+03 3,-3 13 3 -3 0.830763 -1.438923 0.315345 Rho 0.3190110E+03 3,-3 14 3 -3 0.000000 0.000000 -1.929967 Rho 0.3193856E+03 3,-3 15 3 -3 0.830763 1.438923 0.315345 Rho 0.3190110E+03 3,-3 16 3 -3 -1.661525 0.000000 0.315345 Rho 0.3190110E+03 3,-3 17 3 -3 -2.887043 -1.706135 -1.800344 Rho 0.3193388E+03 3,-3 18 3 -3 3.318900 0.000000 0.350862 Rho 0.3189563E+03 3,-3 19 3 -3 -2.887043 1.706135 -1.800344 Rho 0.3193388E+03 3,-3 20 3 -3 1.499345 0.000000 3.078704 Rho 0.3189889E+03 3,-3 21 3 -3 2.921077 1.647185 -1.800344 Rho 0.3193388E+03 3,-3 22 3 -3 -0.749672 -1.298471 3.078704 Rho 0.3189889E+03 3,-3 23 3 -3 -0.034035 3.353320 -1.800344 Rho 0.3193388E+03 3,-3 24 3 -3 -1.659450 -2.874252 0.350862 Rho 0.3189563E+03 3,-3 25 3 -3 -1.659450 2.874252 0.350862 Rho 0.3189563E+03 3,-3 26 3 -3 -0.034035 -3.353320 -1.800344 Rho 0.3193388E+03 3,-3 27 3 -3 -0.749672 1.298471 3.078704 Rho 0.3189889E+03 3,-3 28 3 -3 2.921077 -1.647185 -1.800344 Rho 0.3193388E+03 3,-3 29 3 -3 2.768337 -2.106069 2.075880 Rho 0.3190825E+03 3,-3 30 3 -3 4.725065 2.508561 0.118338 Rho 0.3192706E+03 3,-3 31 3 -3 2.768337 2.106069 2.075880 Rho 0.3190825E+03 3,-3 32 3 -3 -4.180192 0.000000 -0.071425 Rho 0.3190186E+03 3,-3 33 3 -3 0.439741 -3.450485 2.075880 Rho 0.3190825E+03 3,-3 34 3 -3 2.090096 3.620152 -0.071425 Rho 0.3190186E+03 3,-3 35 3 -3 -3.208078 -1.344416 2.075880 Rho 0.3190825E+03 3,-3 36 3 -3 -4.535010 -2.837746 0.118338 Rho 0.3192706E+03 3,-3 37 3 -3 -3.208078 1.344416 2.075880 Rho 0.3190825E+03 3,-3 38 3 -3 2.090096 -3.620152 -0.071425 Rho 0.3190186E+03 3,-3 39 3 -3 0.439741 3.450485 2.075880 Rho 0.3190825E+03 3,-3 40 3 -3 -0.190055 -5.346306 0.118338 Rho 0.3192706E+03 3,-3 41 3 -3 1.431923 -2.480164 4.570105 Rho 0.3192485E+03 3,-3 42 3 -3 -0.190055 5.346306 0.118338 Rho 0.3192706E+03 3,-3 43 3 -3 -2.863847 0.000000 4.570105 Rho 0.3192485E+03 3,-3 44 3 -3 0.000000 0.000000 -0.298032 Rho 0.1070725E+05 3,-3 45 3 +1 -3.375518 -0.000000 1.250255 Rho 0.1132448E-01 |GRAD(Rho)| 0.4658540E-14 GRAD(Rho)x 0.2410660E-14 GRAD(Rho)y -0.7792373E-15 GRAD(Rho)z 0.3909412E-14 Laplacian 0.5226934E-01 (-1/4)Del**2(Rho)) -0.1306734E-01 Diamond 0.1619589E-02 Metallicity 0.7528874E+00 Ellipticity -0.1158247E+01 Gb(Abramov) 0.1035126E-01 Vb(Abramov) -0.7635189E-02 Hb(Abramov) 0.2716073E-02 Ex_ueg -0.1878204E-02 Ec_ueg -0.4284752E-03 Delta_ex -0.2432069E-02 Delta_ec 0.5029145E-03 Delta_et -0.3856737E-02 Pxc 0.4383461E+01 Qxc -0.4835949E+01 3,+1 46 3 -1 -3.687142 0.801553 -0.060562 Rho 0.1236790E+00 |GRAD(Rho)| 0.2848767E-13 GRAD(Rho)x 0.1185404E-13 GRAD(Rho)y -0.2581884E-13 GRAD(Rho)z -0.2101547E-14 Laplacian 0.4611348E+00 (-1/4)Del**2(Rho)) -0.1152837E+00 Diamond 0.7450606E+00 Metallicity 0.4587881E+01 Ellipticity 0.5417715E-01 Gb(Abramov) 0.1650071E+00 Vb(Abramov) -0.2147305E+00 Hb(Abramov) -0.4972341E-01 Ex_ueg -0.4551067E-01 Ec_ueg -0.6780556E-02 Delta_ex -0.4730711E-01 Delta_ec 0.1234921E-01 Delta_et -0.1597088E+00 Pxc 0.6711937E+01 Qxc -0.3830779E+01 3,-1 47 3 -1 -2.729347 0.709913 2.458681 Rho 0.1611961E+00 |GRAD(Rho)| 0.3704348E-13 GRAD(Rho)x 0.3527425E-14 GRAD(Rho)y 0.1060800E-13 GRAD(Rho)z -0.3531638E-13 Laplacian 0.6144391E+00 (-1/4)Del**2(Rho)) -0.1536098E+00 Diamond 0.1349579E+01 Metallicity 0.5354577E+01 Ellipticity 0.4326476E-01 Gb(Abramov) 0.2394924E+00 Vb(Abramov) -0.3253751E+00 Hb(Abramov) -0.8588263E-01 Ex_ueg -0.6479245E-01 Ec_ueg -0.9164035E-02 Delta_ex -0.6709603E-01 Delta_ec 0.1518081E-01 Delta_et -0.2036959E+00 Pxc 0.7070297E+01 Qxc -0.4419792E+01 3,-1 48 3 +1 -0.497737 0.862106 1.423958 Rho 0.5380386E-02 |GRAD(Rho)| 0.9903942E-17 GRAD(Rho)x 0.3455894E-18 GRAD(Rho)y 0.1301043E-17 GRAD(Rho)z 0.9812030E-17 Laplacian 0.1878010E-01 (-1/4)Del**2(Rho)) -0.4695024E-02 Diamond 0.2692401E-03 Metallicity 0.6061839E+00 Ellipticity -0.1399331E+01 Gb(Abramov) 0.3604357E-02 Vb(Abramov) -0.2513690E-02 Hb(Abramov) 0.1090667E-02 Ex_ueg -0.6963105E-03 Ec_ueg -0.1633189E-03 Delta_ex -0.7668226E-03 Delta_ec 0.2694943E-03 Delta_et -0.1625133E-02 Pxc 0.4263502E+01 Qxc -0.2845413E+01 3,+1 49 3 -1 -2.383815 0.831787 0.128661 Rho 0.5527208E-01 |GRAD(Rho)| 0.1004427E-14 GRAD(Rho)x 0.4886986E-15 GRAD(Rho)y -0.8509157E-15 GRAD(Rho)z 0.2144523E-15 Laplacian 0.2133250E+00 (-1/4)Del**2(Rho)) -0.5333124E-01 Diamond 0.1245421E+00 Metallicity 0.2590685E+01 Ellipticity 0.6760751E-02 Gb(Abramov) 0.5858157E-01 Vb(Abramov) -0.6383189E-01 Hb(Abramov) -0.5250323E-02 Ex_ueg -0.1554985E-01 Ec_ueg -0.2708303E-02 Delta_ex -0.1803294E-01 Delta_ec 0.6392689E-02 Delta_et -0.6919808E-01 Pxc 0.5741548E+01 Qxc -0.2820869E+01 3,-1 50 3 +1 -2.299992 0.463510 1.403030 Rho 0.2120271E-01 |GRAD(Rho)| 0.1270388E-14 GRAD(Rho)x -0.1003009E-15 GRAD(Rho)y -0.2873748E-15 GRAD(Rho)z 0.1233386E-14 Laplacian 0.7775978E-01 (-1/4)Del**2(Rho)) -0.1943994E-01 Diamond 0.7884900E-02 Metallicity 0.1439385E+01 Ellipticity -0.3328466E+01 Gb(Abramov) 0.1762356E-01 Vb(Abramov) -0.1580717E-01 Hb(Abramov) 0.1816387E-02 Ex_ueg -0.4334178E-02 Ec_ueg -0.8994955E-03 Delta_ex -0.4599012E-02 Delta_ec 0.1265691E-02 Delta_et -0.1074411E-01 Pxc 0.4818455E+01 Qxc -0.3633599E+01 3,+1 51 3 +1 -1.400735 1.966968 1.706870 Rho 0.5195992E-02 |GRAD(Rho)| 0.1634538E-17 GRAD(Rho)x 0.1511107E-17 GRAD(Rho)y 0.2066760E-18 GRAD(Rho)z -0.5878409E-18 Laplacian 0.2103286E-01 (-1/4)Del**2(Rho)) -0.5258216E-02 Diamond 0.5039331E-03 Metallicity 0.5106957E+00 Ellipticity -0.2807446E+01 Gb(Abramov) 0.3953035E-02 Vb(Abramov) -0.2647855E-02 Hb(Abramov) 0.1305181E-02 Ex_ueg -0.6646755E-03 Ec_ueg -0.1553569E-03 Delta_ex -0.1042447E-02 Delta_ec 0.6425005E-03 Delta_et -0.3537798E-02 Pxc 0.4278379E+01 Qxc -0.1622485E+01 3,+1 52 3 +1 -0.859554 1.488792 0.215601 Rho 0.8528586E-02 |GRAD(Rho)| 0.6162169E-17 GRAD(Rho)x 0.2710505E-18 GRAD(Rho)y 0.6152847E-17 GRAD(Rho)z -0.2032879E-18 Laplacian 0.3183648E-01 (-1/4)Del**2(Rho)) -0.7959121E-02 Diamond 0.7514932E-03 Metallicity 0.7705777E+00 Ellipticity -0.1369092E+01 Gb(Abramov) 0.6328267E-02 Vb(Abramov) -0.4697414E-02 Hb(Abramov) 0.1630853E-02 Ex_ueg -0.1286928E-02 Ec_ueg -0.3017860E-03 Delta_ex -0.1409949E-02 Delta_ec 0.3740754E-03 Delta_et -0.2611516E-02 Pxc 0.4264375E+01 Qxc -0.3769158E+01 3,+1 53 3 -1 -3.020043 1.704888 -0.986645 Rho 0.2103562E+00 |GRAD(Rho)| 0.4764156E-15 GRAD(Rho)x -0.1003700E-15 GRAD(Rho)y 0.4548355E-16 GRAD(Rho)z 0.4634964E-15 Laplacian 0.8186629E+00 (-1/4)Del**2(Rho)) -0.2046657E+00 Diamond 0.2445514E+01 Metallicity 0.6262778E+01 Ellipticity 0.9719779E-02 Gb(Abramov) 0.3500732E+00 Vb(Abramov) -0.4954806E+00 Hb(Abramov) -0.1454074E+00 Ex_ueg -0.9239722E-01 Ec_ueg -0.1241405E-01 Delta_ex -0.9542822E-01 Delta_ec 0.1849857E-01 Delta_et -0.2534546E+00 Pxc 0.7442958E+01 Qxc -0.5158680E+01 3,-1 54 3 -1 -1.196226 2.071924 1.700554 Rho 0.5230966E-02 |GRAD(Rho)| 0.8689574E-15 GRAD(Rho)x 0.6386853E-15 GRAD(Rho)y 0.5658561E-15 GRAD(Rho)z 0.1642403E-15 Laplacian 0.2064875E-01 (-1/4)Del**2(Rho)) -0.5162188E-02 Diamond 0.5986064E-03 Metallicity 0.5260445E+00 Ellipticity 0.2925154E+01 Gb(Abramov) 0.3894049E-02 Vb(Abramov) -0.2625910E-02 Hb(Abramov) 0.1268139E-02 Ex_ueg -0.6706474E-03 Ec_ueg -0.1568657E-03 Delta_ex -0.1111657E-02 Delta_ec 0.7859177E-03 Delta_et -0.4271865E-02 Pxc 0.4275296E+01 Qxc -0.1414469E+01 3,-1 55 3 +1 1.449920 -2.511335 0.091310 Rho 0.3015563E-01 |GRAD(Rho)| 0.3670448E-16 GRAD(Rho)x -0.1035066E-16 GRAD(Rho)y -0.3515764E-16 GRAD(Rho)z 0.2005651E-17 Laplacian 0.1193830E+00 (-1/4)Del**2(Rho)) -0.2984575E-01 Diamond 0.2121399E-01 Metallicity 0.1686364E+01 Ellipticity -0.9692425E+01 Gb(Abramov) 0.2828564E-01 Vb(Abramov) -0.2672552E-01 Hb(Abramov) 0.1560117E-02 Ex_ueg -0.6932283E-02 Ec_ueg -0.1351638E-02 Delta_ex -0.7893040E-02 Delta_ec 0.2176585E-02 Delta_et -0.2008708E-01 Pxc 0.5128803E+01 Qxc -0.3626342E+01 3,+1 56 3 +1 -1.003077 -2.196556 1.706870 Rho 0.5195992E-02 |GRAD(Rho)| 0.1069859E-16 GRAD(Rho)x 0.5576230E-17 GRAD(Rho)y -0.8436448E-17 GRAD(Rho)z -0.3491682E-17 Laplacian 0.2103286E-01 (-1/4)Del**2(Rho)) -0.5258216E-02 Diamond 0.5039331E-03 Metallicity 0.5106957E+00 Ellipticity -0.2807446E+01 Gb(Abramov) 0.3953035E-02 Vb(Abramov) -0.2647855E-02 Hb(Abramov) 0.1305181E-02 Ex_ueg -0.6646755E-03 Ec_ueg -0.1553569E-03 Delta_ex -0.1042447E-02 Delta_ec 0.6425005E-03 Delta_et -0.3537798E-02 Pxc 0.4278379E+01 Qxc -0.1622485E+01 3,+1 57 3 +1 -1.400735 -1.966968 1.706870 Rho 0.5195992E-02 |GRAD(Rho)| 0.5946651E-15 GRAD(Rho)x -0.5331738E-15 GRAD(Rho)y 0.2440111E-15 GRAD(Rho)z 0.9904992E-16 Laplacian 0.2103286E-01 (-1/4)Del**2(Rho)) -0.5258216E-02 Diamond 0.5039331E-03 Metallicity 0.5106957E+00 Ellipticity -0.2807446E+01 Gb(Abramov) 0.3953035E-02 Vb(Abramov) -0.2647855E-02 Hb(Abramov) 0.1305181E-02 Ex_ueg -0.6646755E-03 Ec_ueg -0.1553569E-03 Delta_ex -0.1042447E-02 Delta_ec 0.6425005E-03 Delta_et -0.3537798E-02 Pxc 0.4278379E+01 Qxc -0.1622485E+01 3,+1 58 3 +1 -0.859554 -1.488792 0.215601 Rho 0.8528586E-02 |GRAD(Rho)| 0.1133148E-16 GRAD(Rho)x 0.2344587E-17 GRAD(Rho)y 0.1108597E-16 GRAD(Rho)z -0.8131516E-19 Laplacian 0.3183648E-01 (-1/4)Del**2(Rho)) -0.7959121E-02 Diamond 0.7514932E-03 Metallicity 0.7705777E+00 Ellipticity -0.1369092E+01 Gb(Abramov) 0.6328267E-02 Vb(Abramov) -0.4697414E-02 Hb(Abramov) 0.1630853E-02 Ex_ueg -0.1286928E-02 Ec_ueg -0.3017860E-03 Delta_ex -0.1409949E-02 Delta_ec 0.3740754E-03 Delta_et -0.2611516E-02 Pxc 0.4264375E+01 Qxc -0.3769158E+01 3,+1 59 3 -1 -1.196226 -2.071924 1.700554 Rho 0.5230966E-02 |GRAD(Rho)| 0.3551324E-17 GRAD(Rho)x 0.2121818E-17 GRAD(Rho)y 0.1804180E-17 GRAD(Rho)z 0.2203344E-17 Laplacian 0.2064875E-01 (-1/4)Del**2(Rho)) -0.5162188E-02 Diamond 0.5986064E-03 Metallicity 0.5260445E+00 Ellipticity 0.2925154E+01 Gb(Abramov) 0.3894049E-02 Vb(Abramov) -0.2625910E-02 Hb(Abramov) 0.1268139E-02 Ex_ueg -0.6706474E-03 Ec_ueg -0.1568657E-03 Delta_ex -0.1111657E-02 Delta_ec 0.7859177E-03 Delta_et -0.4271865E-02 Pxc 0.4275296E+01 Qxc -0.1414469E+01 3,-1 60 3 +3 1.752545 -0.000000 1.283129 Rho 0.3952961E-02 |GRAD(Rho)| 0.1231199E-12 GRAD(Rho)x -0.2596562E-13 GRAD(Rho)y -0.1040976E-12 GRAD(Rho)z 0.6039870E-13 Laplacian 0.1550857E-01 (-1/4)Del**2(Rho)) -0.3877143E-02 Diamond 0.1038308E-03 Metallicity 0.4391156E+00 Ellipticity -0.3055343E+00 Gb(Abramov) 0.2868514E-02 Vb(Abramov) -0.1859886E-02 Hb(Abramov) 0.1008629E-02 Ex_ueg -0.4616169E-03 Ec_ueg -0.1021365E-03 Delta_ex -0.5343428E-03 Delta_ec 0.1256414E-03 Delta_et -0.7852080E-03 Pxc 0.4519608E+01 Qxc -0.4252921E+01 3,+3 61 3 -1 -0.049768 4.533315 0.038543 Rho 0.2064421E+00 |GRAD(Rho)| 0.9712644E-14 GRAD(Rho)x -0.2962325E-14 GRAD(Rho)y -0.9245155E-14 GRAD(Rho)z -0.2953096E-15 Laplacian 0.7755419E+00 (-1/4)Del**2(Rho)) -0.1938855E+00 Diamond 0.2290032E+01 Metallicity 0.6407247E+01 Ellipticity 0.1871070E-01 Gb(Abramov) 0.3363024E+00 Vb(Abramov) -0.4787193E+00 Hb(Abramov) -0.1424169E+00 Ex_ueg -0.9011200E-01 Ec_ueg -0.1215028E-01 Delta_ex -0.9012861E-01 Delta_ec 0.1790810E-01 Delta_et -0.2461445E+00 Pxc 0.7416456E+01 Qxc -0.5032840E+01 3,-1 62 3 -1 0.749871 -2.718641 2.458681 Rho 0.1611961E+00 |GRAD(Rho)| 0.2842170E-12 GRAD(Rho)x 0.1153953E-12 GRAD(Rho)y 0.2049784E-12 GRAD(Rho)z 0.1595214E-12 Laplacian 0.6144391E+00 (-1/4)Del**2(Rho)) -0.1536098E+00 Diamond 0.1349579E+01 Metallicity 0.5354577E+01 Ellipticity 0.4326476E-01 Gb(Abramov) 0.2394924E+00 Vb(Abramov) -0.3253751E+00 Hb(Abramov) -0.8588263E-01 Ex_ueg -0.6479245E-01 Ec_ueg -0.9164035E-02 Delta_ex -0.6709603E-01 Delta_ec 0.1518081E-01 Delta_et -0.2036959E+00 Pxc 0.7070297E+01 Qxc -0.4419792E+01 3,-1 63 3 +1 0.995474 -0.000000 1.423958 Rho 0.5380386E-02 |GRAD(Rho)| 0.7739557E-16 GRAD(Rho)x 0.2005774E-17 GRAD(Rho)y -0.7620687E-16 GRAD(Rho)z -0.1336279E-16 Laplacian 0.1878010E-01 (-1/4)Del**2(Rho)) -0.4695024E-02 Diamond 0.2692401E-03 Metallicity 0.6061839E+00 Ellipticity -0.1399331E+01 Gb(Abramov) 0.3604357E-02 Vb(Abramov) -0.2513690E-02 Hb(Abramov) 0.1090667E-02 Ex_ueg -0.6963105E-03 Ec_ueg -0.1633189E-03 Delta_ex -0.7668226E-03 Delta_ec 0.2694943E-03 Delta_et -0.1625133E-02 Pxc 0.4263502E+01 Qxc -0.2845413E+01 3,+1 64 3 +1 0.748585 -2.223606 1.403030 Rho 0.2120271E-01 |GRAD(Rho)| 0.7714337E-16 GRAD(Rho)x 0.7283893E-17 GRAD(Rho)y 0.8921364E-18 GRAD(Rho)z 0.7679355E-16 Laplacian 0.7775978E-01 (-1/4)Del**2(Rho)) -0.1943994E-01 Diamond 0.7884900E-02 Metallicity 0.1439385E+01 Ellipticity -0.3328466E+01 Gb(Abramov) 0.1762356E-01 Vb(Abramov) -0.1580717E-01 Hb(Abramov) 0.1816387E-02 Ex_ueg -0.4334178E-02 Ec_ueg -0.8994955E-03 Delta_ex -0.4599012E-02 Delta_ec 0.1265691E-02 Delta_et -0.1074411E-01 Pxc 0.4818455E+01 Qxc -0.3633599E+01 3,+1 65 3 +1 1.687759 -2.923285 1.250255 Rho 0.1132448E-01 |GRAD(Rho)| 0.1056913E-16 GRAD(Rho)x 0.1119354E-17 GRAD(Rho)y -0.2642743E-17 GRAD(Rho)z -0.1017199E-16 Laplacian 0.5226934E-01 (-1/4)Del**2(Rho)) -0.1306734E-01 Diamond 0.1619589E-02 Metallicity 0.7528874E+00 Ellipticity -0.1158247E+01 Gb(Abramov) 0.1035126E-01 Vb(Abramov) -0.7635189E-02 Hb(Abramov) 0.2716073E-02 Ex_ueg -0.1878204E-02 Ec_ueg -0.4284752E-03 Delta_ex -0.2432069E-02 Delta_ec 0.5029145E-03 Delta_et -0.3856737E-02 Pxc 0.4383461E+01 Qxc -0.4835949E+01 3,+1 66 3 -1 1.280270 -2.217493 3.800356 Rho 0.2085402E+00 |GRAD(Rho)| 0.6162264E-14 GRAD(Rho)x -0.1133086E-14 GRAD(Rho)y 0.2085490E-14 GRAD(Rho)z -0.5686857E-14 Laplacian 0.7434792E+00 (-1/4)Del**2(Rho)) -0.1858698E+00 Diamond 0.2239044E+01 Metallicity 0.6797157E+01 Ellipticity 0.1857872E-03 Gb(Abramov) 0.3344776E+00 Vb(Abramov) -0.4830854E+00 Hb(Abramov) -0.1486078E+00 Ex_ueg -0.9133518E-01 Ec_ueg -0.1229156E-01 Delta_ex -0.8673512E-01 Delta_ec 0.1731247E-01 Delta_et -0.2388379E+00 Pxc 0.7430723E+01 Qxc -0.5009981E+01 3,-1 67 3 +1 -0.000000 0.000000 3.072296 Rho 0.1244624E-01 |GRAD(Rho)| 0.1702487E-11 GRAD(Rho)x 0.8358568E-13 GRAD(Rho)y 0.1659028E-11 GRAD(Rho)z -0.3729607E-12 Laplacian 0.6185876E-01 (-1/4)Del**2(Rho)) -0.1546469E-01 Diamond 0.2553490E-02 Metallicity 0.7446327E+00 Ellipticity -0.1243349E+01 Gb(Abramov) 0.1222905E-01 Vb(Abramov) -0.8993402E-02 Hb(Abramov) 0.3235645E-02 Ex_ueg -0.2130276E-02 Ec_ueg -0.4802079E-03 Delta_ex -0.3055645E-02 Delta_ec 0.7771205E-03 Delta_et -0.5898723E-02 Pxc 0.4436153E+01 Qxc -0.3932010E+01 3,+1 68 3 -1 0.974829 -1.688454 1.585220 Rho 0.2474711E-01 |GRAD(Rho)| 0.5067839E-14 GRAD(Rho)x 0.4452576E-14 GRAD(Rho)y -0.1481395E-14 GRAD(Rho)z 0.1913906E-14 Laplacian 0.9494513E-01 (-1/4)Del**2(Rho)) -0.2373628E-01 Diamond 0.1727072E-01 Metallicity 0.1525275E+01 Ellipticity 0.5251477E-01 Gb(Abramov) 0.2185825E-01 Vb(Abramov) -0.1998021E-01 Hb(Abramov) 0.1878036E-02 Ex_ueg -0.5326204E-02 Ec_ueg -0.1075990E-02 Delta_ex -0.6442314E-02 Delta_ec 0.2598925E-02 Delta_et -0.2264803E-01 Pxc 0.4950049E+01 Qxc -0.2478838E+01 3,-1 69 3 -1 1.912257 -1.648551 0.128661 Rho 0.5527208E-01 |GRAD(Rho)| 0.3426657E-16 GRAD(Rho)x -0.1009579E-16 GRAD(Rho)y 0.1898413E-16 GRAD(Rho)z 0.2668101E-16 Laplacian 0.2133250E+00 (-1/4)Del**2(Rho)) -0.5333124E-01 Diamond 0.1245421E+00 Metallicity 0.2590685E+01 Ellipticity 0.6760751E-02 Gb(Abramov) 0.5858157E-01 Vb(Abramov) -0.6383189E-01 Hb(Abramov) -0.5250323E-02 Ex_ueg -0.1554985E-01 Ec_ueg -0.2708303E-02 Delta_ex -0.1803294E-01 Delta_ec 0.6392689E-02 Delta_et -0.6919808E-01 Pxc 0.5741548E+01 Qxc -0.2820869E+01 3,-1 70 3 -1 2.537736 2.792382 -0.060562 Rho 0.1236790E+00 |GRAD(Rho)| 0.1648804E-12 GRAD(Rho)x -0.1496499E-12 GRAD(Rho)y -0.6891602E-13 GRAD(Rho)z -0.6406825E-14 Laplacian 0.4611348E+00 (-1/4)Del**2(Rho)) -0.1152837E+00 Diamond 0.7450606E+00 Metallicity 0.4587881E+01 Ellipticity 0.5417715E-01 Gb(Abramov) 0.1650071E+00 Vb(Abramov) -0.2147305E+00 Hb(Abramov) -0.4972341E-01 Ex_ueg -0.4551067E-01 Ec_ueg -0.6780556E-02 Delta_ex -0.4730711E-01 Delta_ec 0.1234921E-01 Delta_et -0.1597088E+00 Pxc 0.6711937E+01 Qxc -0.3830779E+01 3,-1 71 3 +1 1.551407 1.760096 1.403030 Rho 0.2120271E-01 |GRAD(Rho)| 0.2942462E-16 GRAD(Rho)x 0.1206545E-16 GRAD(Rho)y 0.7634726E-17 GRAD(Rho)z 0.2572828E-16 Laplacian 0.7775978E-01 (-1/4)Del**2(Rho)) -0.1943994E-01 Diamond 0.7884900E-02 Metallicity 0.1439385E+01 Ellipticity -0.3328466E+01 Gb(Abramov) 0.1762356E-01 Vb(Abramov) -0.1580717E-01 Hb(Abramov) 0.1816387E-02 Ex_ueg -0.4334178E-02 Ec_ueg -0.8994955E-03 Delta_ex -0.4599012E-02 Delta_ec 0.1265691E-02 Delta_et -0.1074411E-01 Pxc 0.4818455E+01 Qxc -0.3633599E+01 3,+1 72 3 -1 3.950850 2.223557 0.038543 Rho 0.2064421E+00 |GRAD(Rho)| 0.2808812E-12 GRAD(Rho)x -0.2623646E-12 GRAD(Rho)y -0.9478442E-13 GRAD(Rho)z -0.3278728E-13 Laplacian 0.7755419E+00 (-1/4)Del**2(Rho)) -0.1938855E+00 Diamond 0.2290032E+01 Metallicity 0.6407247E+01 Ellipticity 0.1871070E-01 Gb(Abramov) 0.3363024E+00 Vb(Abramov) -0.4787193E+00 Hb(Abramov) -0.1424169E+00 Ex_ueg -0.9011200E-01 Ec_ueg -0.1215028E-01 Delta_ex -0.9012861E-01 Delta_ec 0.1790810E-01 Delta_et -0.2461445E+00 Pxc 0.7416456E+01 Qxc -0.5032840E+01 3,-1 73 3 +1 -1.003077 2.196556 1.706870 Rho 0.5195992E-02 |GRAD(Rho)| 0.1903176E-12 GRAD(Rho)x -0.7451245E-13 GRAD(Rho)y 0.1382489E-12 GRAD(Rho)z 0.1074985E-12 Laplacian 0.2103286E-01 (-1/4)Del**2(Rho)) -0.5258216E-02 Diamond 0.5039331E-03 Metallicity 0.5106957E+00 Ellipticity -0.2807446E+01 Gb(Abramov) 0.3953035E-02 Vb(Abramov) -0.2647855E-02 Hb(Abramov) 0.1305181E-02 Ex_ueg -0.6646755E-03 Ec_ueg -0.1553569E-03 Delta_ex -0.1042447E-02 Delta_ec 0.6425005E-03 Delta_et -0.3537798E-02 Pxc 0.4278379E+01 Qxc -0.1622485E+01 3,+1 74 3 -1 -3.901082 2.309758 0.038543 Rho 0.2064421E+00 |GRAD(Rho)| 0.2676651E-14 GRAD(Rho)x -0.5092498E-15 GRAD(Rho)y 0.2618836E-14 GRAD(Rho)z 0.2163796E-15 Laplacian 0.7755419E+00 (-1/4)Del**2(Rho)) -0.1938855E+00 Diamond 0.2290032E+01 Metallicity 0.6407247E+01 Ellipticity 0.1871070E-01 Gb(Abramov) 0.3363024E+00 Vb(Abramov) -0.4787193E+00 Hb(Abramov) -0.1424169E+00 Ex_ueg -0.9011200E-01 Ec_ueg -0.1215028E-01 Delta_ex -0.9012861E-01 Delta_ec 0.1790810E-01 Delta_et -0.2461445E+00 Pxc 0.7416456E+01 Qxc -0.5032840E+01 3,-1 75 3 -1 -2.560540 0.000000 3.800356 Rho 0.2085402E+00 |GRAD(Rho)| 0.1231340E-14 GRAD(Rho)x 0.3983088E-15 GRAD(Rho)y -0.1123133E-17 GRAD(Rho)z -0.1165138E-14 Laplacian 0.7434792E+00 (-1/4)Del**2(Rho)) -0.1858698E+00 Diamond 0.2239044E+01 Metallicity 0.6797157E+01 Ellipticity 0.1857872E-03 Gb(Abramov) 0.3344776E+00 Vb(Abramov) -0.4830854E+00 Hb(Abramov) -0.1486078E+00 Ex_ueg -0.9133518E-01 Ec_ueg -0.1229156E-01 Delta_ex -0.8673512E-01 Delta_ec 0.1731247E-01 Delta_et -0.2388379E+00 Pxc 0.7430723E+01 Qxc -0.5009981E+01 3,-1 76 3 -1 -1.949659 0.000000 1.585220 Rho 0.2474711E-01 |GRAD(Rho)| 0.5551342E-16 GRAD(Rho)x -0.2341576E-17 GRAD(Rho)y -0.3591407E-17 GRAD(Rho)z -0.5534762E-16 Laplacian 0.9494513E-01 (-1/4)Del**2(Rho)) -0.2373628E-01 Diamond 0.1727072E-01 Metallicity 0.1525275E+01 Ellipticity 0.5251477E-01 Gb(Abramov) 0.2185825E-01 Vb(Abramov) -0.1998021E-01 Hb(Abramov) 0.1878036E-02 Ex_ueg -0.5326204E-02 Ec_ueg -0.1075990E-02 Delta_ex -0.6442314E-02 Delta_ec 0.2598925E-02 Delta_et -0.2264803E-01 Pxc 0.4950049E+01 Qxc -0.2478838E+01 3,-1 77 3 -1 0.132270 1.575277 2.992597 Rho 0.1256740E+00 |GRAD(Rho)| 0.6752979E-15 GRAD(Rho)x 0.6122761E-15 GRAD(Rho)y 0.2782707E-15 GRAD(Rho)z -0.6091607E-16 Laplacian 0.5184134E+00 (-1/4)Del**2(Rho)) -0.1296034E+00 Diamond 0.8388497E+00 Metallicity 0.4191271E+01 Ellipticity 0.1533674E-01 Gb(Abramov) 0.1769360E+00 Vb(Abramov) -0.2242687E+00 Hb(Abramov) -0.4733267E-01 Ex_ueg -0.4649206E-01 Ec_ueg -0.6905006E-02 Delta_ex -0.5319783E-01 Delta_ec 0.1349270E-01 Delta_et -0.1743787E+00 Pxc 0.6733095E+01 Qxc -0.3942711E+01 3,-1 78 3 +1 -0.497737 -0.862106 1.423958 Rho 0.5380386E-02 |GRAD(Rho)| 0.4322072E-17 GRAD(Rho)x 0.4058982E-17 GRAD(Rho)y -0.6640738E-18 GRAD(Rho)z -0.1328148E-17 Laplacian 0.1878010E-01 (-1/4)Del**2(Rho)) -0.4695024E-02 Diamond 0.2692401E-03 Metallicity 0.6061839E+00 Ellipticity -0.1399331E+01 Gb(Abramov) 0.3604357E-02 Vb(Abramov) -0.2513690E-02 Hb(Abramov) 0.1090667E-02 Ex_ueg -0.6963105E-03 Ec_ueg -0.1633189E-03 Delta_ex -0.7668226E-03 Delta_ec 0.2694943E-03 Delta_et -0.1625133E-02 Pxc 0.4263502E+01 Qxc -0.2845413E+01 3,+1 79 3 -1 -1.430365 -0.673090 2.992597 Rho 0.1256740E+00 |GRAD(Rho)| 0.1153370E-15 GRAD(Rho)x -0.9836424E-16 GRAD(Rho)y -0.8090859E-17 GRAD(Rho)z 0.5967940E-16 Laplacian 0.5184134E+00 (-1/4)Del**2(Rho)) -0.1296034E+00 Diamond 0.8388497E+00 Metallicity 0.4191271E+01 Ellipticity 0.1533674E-01 Gb(Abramov) 0.1769360E+00 Vb(Abramov) -0.2242687E+00 Hb(Abramov) -0.4733267E-01 Ex_ueg -0.4649206E-01 Ec_ueg -0.6905006E-02 Delta_ex -0.5319783E-01 Delta_ec 0.1349270E-01 Delta_et -0.1743787E+00 Pxc 0.6733095E+01 Qxc -0.3942711E+01 3,-1 80 3 +3 -0.000000 0.000000 1.697617 Rho 0.3247664E-02 |GRAD(Rho)| 0.2310736E-17 GRAD(Rho)x 0.2237757E-17 GRAD(Rho)y 0.3064457E-18 GRAD(Rho)z -0.4878910E-18 Laplacian 0.1119171E-01 (-1/4)Del**2(Rho)) -0.2797928E-02 Diamond 0.4613085E-04 Metallicity 0.4385327E+00 Ellipticity -0.3831909E-09 Gb(Abramov) 0.2069782E-02 Vb(Abramov) -0.1341637E-02 Hb(Abramov) 0.7281454E-03 Ex_ueg -0.3552057E-03 Ec_ueg -0.7230007E-04 Delta_ex -0.3481646E-03 Delta_ec 0.5740499E-04 Delta_et -0.3960928E-03 Pxc 0.4912937E+01 Qxc -0.6065058E+01 3,+3 81 3 -1 -0.847050 -0.000000 0.009082 Rho 0.1637989E+00 |GRAD(Rho)| 0.4069428E-16 GRAD(Rho)x 0.3779673E-16 GRAD(Rho)y 0.1823766E-18 GRAD(Rho)z 0.1507973E-16 Laplacian 0.6766489E+00 (-1/4)Del**2(Rho)) -0.1691622E+00 Diamond 0.1779341E+01 Metallicity 0.4993842E+01 Ellipticity 0.2287715E-01 Gb(Abramov) 0.2535697E+00 Vb(Abramov) -0.3379772E+00 Hb(Abramov) -0.8440750E-01 Ex_ueg -0.6619112E-01 Ec_ueg -0.9332617E-02 Delta_ex -0.7652522E-01 Delta_ec 0.2082896E-01 Delta_et -0.2910622E+00 Pxc 0.7092450E+01 Qxc -0.3673983E+01 3,-1 82 3 -1 -0.049768 -4.533315 0.038543 Rho 0.2064421E+00 |GRAD(Rho)| 0.5236703E-14 GRAD(Rho)x 0.4976569E-14 GRAD(Rho)y 0.4898968E-15 GRAD(Rho)z -0.1554610E-14 Laplacian 0.7755419E+00 (-1/4)Del**2(Rho)) -0.1938855E+00 Diamond 0.2290032E+01 Metallicity 0.6407247E+01 Ellipticity 0.1871070E-01 Gb(Abramov) 0.3363024E+00 Vb(Abramov) -0.4787193E+00 Hb(Abramov) -0.1424169E+00 Ex_ueg -0.9011200E-01 Ec_ueg -0.1215028E-01 Delta_ex -0.9012861E-01 Delta_ec 0.1790810E-01 Delta_et -0.2461445E+00 Pxc 0.7416456E+01 Qxc -0.5032840E+01 3,-1 83 3 -1 0.471559 -2.480338 0.128661 Rho 0.5527208E-01 |GRAD(Rho)| 0.7180119E-13 GRAD(Rho)x -0.2212098E-13 GRAD(Rho)y -0.6681897E-13 GRAD(Rho)z -0.1418795E-13 Laplacian 0.2133250E+00 (-1/4)Del**2(Rho)) -0.5333124E-01 Diamond 0.1245421E+00 Metallicity 0.2590685E+01 Ellipticity 0.6760751E-02 Gb(Abramov) 0.5858157E-01 Vb(Abramov) -0.6383189E-01 Hb(Abramov) -0.5250323E-02 Ex_ueg -0.1554985E-01 Ec_ueg -0.2708303E-02 Delta_ex -0.1803294E-01 Delta_ec 0.6392689E-02 Delta_et -0.6919808E-01 Pxc 0.5741548E+01 Qxc -0.2820869E+01 3,-1 84 3 -1 0.132270 -1.575277 2.992597 Rho 0.1256740E+00 |GRAD(Rho)| 0.9837940E-14 GRAD(Rho)x 0.6145719E-14 GRAD(Rho)y -0.4022410E-14 GRAD(Rho)z 0.6544877E-14 Laplacian 0.5184134E+00 (-1/4)Del**2(Rho)) -0.1296034E+00 Diamond 0.8388497E+00 Metallicity 0.4191271E+01 Ellipticity 0.1533674E-01 Gb(Abramov) 0.1769360E+00 Vb(Abramov) -0.2242687E+00 Hb(Abramov) -0.4733267E-01 Ex_ueg -0.4649206E-01 Ec_ueg -0.6905006E-02 Delta_ex -0.5319783E-01 Delta_ec 0.1349270E-01 Delta_et -0.1743787E+00 Pxc 0.6733095E+01 Qxc -0.3942711E+01 3,-1 85 3 -1 1.298095 -0.902187 2.992597 Rho 0.1256740E+00 |GRAD(Rho)| 0.6641183E-13 GRAD(Rho)x 0.3979477E-13 GRAD(Rho)y -0.4640746E-13 GRAD(Rho)z -0.2594715E-13 Laplacian 0.5184134E+00 (-1/4)Del**2(Rho)) -0.1296034E+00 Diamond 0.8388497E+00 Metallicity 0.4191271E+01 Ellipticity 0.1533674E-01 Gb(Abramov) 0.1769360E+00 Vb(Abramov) -0.2242687E+00 Hb(Abramov) -0.4733267E-01 Ex_ueg -0.4649206E-01 Ec_ueg -0.6905006E-02 Delta_ex -0.5319783E-01 Delta_ec 0.1349270E-01 Delta_et -0.1743787E+00 Pxc 0.6733095E+01 Qxc -0.3942711E+01 3,-1 86 3 +1 1.719109 0.000000 0.215601 Rho 0.8528586E-02 |GRAD(Rho)| 0.2451252E-17 GRAD(Rho)x -0.1856696E-17 GRAD(Rho)y -0.1436896E-17 GRAD(Rho)z -0.7047314E-18 Laplacian 0.3183648E-01 (-1/4)Del**2(Rho)) -0.7959121E-02 Diamond 0.7514932E-03 Metallicity 0.7705777E+00 Ellipticity -0.1369092E+01 Gb(Abramov) 0.6328267E-02 Vb(Abramov) -0.4697414E-02 Hb(Abramov) 0.1630853E-02 Ex_ueg -0.1286928E-02 Ec_ueg -0.3017860E-03 Delta_ex -0.1409949E-02 Delta_ec 0.3740754E-03 Delta_et -0.2611516E-02 Pxc 0.4264375E+01 Qxc -0.3769158E+01 3,+1 87 3 +1 2.403812 -0.229588 1.706870 Rho 0.5195992E-02 |GRAD(Rho)| 0.1242399E-15 GRAD(Rho)x -0.9781113E-17 GRAD(Rho)y -0.1139208E-15 GRAD(Rho)z -0.4859957E-16 Laplacian 0.2103286E-01 (-1/4)Del**2(Rho)) -0.5258216E-02 Diamond 0.5039331E-03 Metallicity 0.5106957E+00 Ellipticity -0.2807446E+01 Gb(Abramov) 0.3953035E-02 Vb(Abramov) -0.2647855E-02 Hb(Abramov) 0.1305181E-02 Ex_ueg -0.6646755E-03 Ec_ueg -0.1553569E-03 Delta_ex -0.1042447E-02 Delta_ec 0.6425005E-03 Delta_et -0.3537798E-02 Pxc 0.4278379E+01 Qxc -0.1622485E+01 3,+1 88 3 -1 2.537736 -2.792382 -0.060562 Rho 0.1236790E+00 |GRAD(Rho)| 0.3707274E-14 GRAD(Rho)x -0.2406570E-14 GRAD(Rho)y -0.2780857E-14 GRAD(Rho)z -0.4681194E-15 Laplacian 0.4611348E+00 (-1/4)Del**2(Rho)) -0.1152837E+00 Diamond 0.7450606E+00 Metallicity 0.4587881E+01 Ellipticity 0.5417715E-01 Gb(Abramov) 0.1650071E+00 Vb(Abramov) -0.2147305E+00 Hb(Abramov) -0.4972341E-01 Ex_ueg -0.4551067E-01 Ec_ueg -0.6780556E-02 Delta_ex -0.4730711E-01 Delta_ec 0.1234921E-01 Delta_et -0.1597088E+00 Pxc 0.6711937E+01 Qxc -0.3830779E+01 3,-1 89 3 -1 2.986498 -1.762990 -0.986645 Rho 0.2103562E+00 |GRAD(Rho)| 0.3195151E-14 GRAD(Rho)x 0.3182194E-14 GRAD(Rho)y -0.2832207E-15 GRAD(Rho)z -0.4916857E-16 Laplacian 0.8186629E+00 (-1/4)Del**2(Rho)) -0.2046657E+00 Diamond 0.2445514E+01 Metallicity 0.6262778E+01 Ellipticity 0.9719779E-02 Gb(Abramov) 0.3500732E+00 Vb(Abramov) -0.4954806E+00 Hb(Abramov) -0.1454074E+00 Ex_ueg -0.9239722E-01 Ec_ueg -0.1241405E-01 Delta_ex -0.9542822E-01 Delta_ec 0.1849857E-01 Delta_et -0.2534546E+00 Pxc 0.7442958E+01 Qxc -0.5158680E+01 3,-1 90 3 -1 2.894967 -1.999724 1.055222 Rho 0.7869277E-01 |GRAD(Rho)| 0.3706228E-14 GRAD(Rho)x 0.1229633E-14 GRAD(Rho)y -0.2052716E-14 GRAD(Rho)z -0.2830279E-14 Laplacian 0.3174175E+00 (-1/4)Del**2(Rho)) -0.7935437E-01 Diamond 0.2916440E+00 Metallicity 0.3137187E+01 Ellipticity 0.2856267E-01 Gb(Abramov) 0.9439449E-01 Vb(Abramov) -0.1094346E+00 Hb(Abramov) -0.1504012E-01 Ex_ueg -0.2490567E-01 Ec_ueg -0.4053581E-02 Delta_ex -0.2919061E-01 Delta_ec 0.9153117E-02 Delta_et -0.1079319E+00 Pxc 0.6144115E+01 Qxc -0.3189145E+01 3,-1 91 3 -1 3.186004 -0.893102 0.150396 Rho 0.1275518E+00 |GRAD(Rho)| 0.3792330E-14 GRAD(Rho)x 0.3268326E-14 GRAD(Rho)y 0.1873637E-14 GRAD(Rho)z 0.4350836E-15 Laplacian 0.5206340E+00 (-1/4)Del**2(Rho)) -0.1301585E+00 Diamond 0.8631843E+00 Metallicity 0.4277846E+01 Ellipticity 0.6589649E-02 Gb(Abramov) 0.1795720E+00 Vb(Abramov) -0.2289855E+00 Hb(Abramov) -0.4941351E-01 Ex_ueg -0.4742064E-01 Ec_ueg -0.7022401E-02 Delta_ex -0.5368624E-01 Delta_ec 0.1362596E-01 Delta_et -0.1767538E+00 Pxc 0.6752767E+01 Qxc -0.3939997E+01 3,-1 92 3 -1 1.979477 -2.008727 2.458681 Rho 0.1611961E+00 |GRAD(Rho)| 0.2709661E-13 GRAD(Rho)x -0.4764689E-14 GRAD(Rho)y -0.5947896E-14 GRAD(Rho)z 0.2600281E-13 Laplacian 0.6144391E+00 (-1/4)Del**2(Rho)) -0.1536098E+00 Diamond 0.1349579E+01 Metallicity 0.5354577E+01 Ellipticity 0.4326476E-01 Gb(Abramov) 0.2394924E+00 Vb(Abramov) -0.3253751E+00 Hb(Abramov) -0.8588263E-01 Ex_ueg -0.6479245E-01 Ec_ueg -0.9164035E-02 Delta_ex -0.6709603E-01 Delta_ec 0.1518081E-01 Delta_et -0.2036959E+00 Pxc 0.7070297E+01 Qxc -0.4419792E+01 3,-1 93 3 +1 -2.899839 0.000000 0.091310 Rho 0.3015563E-01 |GRAD(Rho)| 0.4911157E-15 GRAD(Rho)x -0.4484468E-15 GRAD(Rho)y 0.1094981E-15 GRAD(Rho)z -0.1676313E-15 Laplacian 0.1193830E+00 (-1/4)Del**2(Rho)) -0.2984575E-01 Diamond 0.2121399E-01 Metallicity 0.1686364E+01 Ellipticity -0.9692425E+01 Gb(Abramov) 0.2828564E-01 Vb(Abramov) -0.2672552E-01 Hb(Abramov) 0.1560117E-02 Ex_ueg -0.6932283E-02 Ec_ueg -0.1351638E-02 Delta_ex -0.7893040E-02 Delta_ec 0.2176585E-02 Delta_et -0.2008708E-01 Pxc 0.5128803E+01 Qxc -0.3626342E+01 3,+1 94 3 +3 -3.146010 0.000000 1.148795 Rho 0.1115562E-01 |GRAD(Rho)| 0.1350962E-16 GRAD(Rho)x -0.6681396E-17 GRAD(Rho)y 0.8973163E-17 GRAD(Rho)z -0.7573057E-17 Laplacian 0.5047214E-01 (-1/4)Del**2(Rho)) -0.1261804E-01 Diamond 0.1066716E-02 Metallicity 0.7604158E+00 Ellipticity -0.7280899E+00 Gb(Abramov) 0.1001118E-01 Vb(Abramov) -0.7404329E-02 Hb(Abramov) 0.2606853E-02 Ex_ueg -0.1840956E-02 Ec_ueg -0.4207312E-03 Delta_ex -0.2190677E-02 Delta_ec 0.2211047E-03 Delta_et -0.1974451E-02 Pxc 0.4375611E+01 Qxc -0.9907870E+01 3,+3 95 3 -1 -2.383815 -0.831787 0.128661 Rho 0.5527208E-01 |GRAD(Rho)| 0.3020837E-16 GRAD(Rho)x -0.1549859E-16 GRAD(Rho)y -0.2591921E-16 GRAD(Rho)z -0.7308836E-18 Laplacian 0.2133250E+00 (-1/4)Del**2(Rho)) -0.5333124E-01 Diamond 0.1245421E+00 Metallicity 0.2590685E+01 Ellipticity 0.6760751E-02 Gb(Abramov) 0.5858157E-01 Vb(Abramov) -0.6383189E-01 Hb(Abramov) -0.5250323E-02 Ex_ueg -0.1554985E-01 Ec_ueg -0.2708303E-02 Delta_ex -0.1803294E-01 Delta_ec 0.6392689E-02 Delta_et -0.6919808E-01 Pxc 0.5741548E+01 Qxc -0.2820869E+01 3,-1 96 3 +3 -0.876273 -1.517749 1.283129 Rho 0.3952961E-02 |GRAD(Rho)| 0.4535664E-17 GRAD(Rho)x -0.3279712E-17 GRAD(Rho)y -0.2730834E-17 GRAD(Rho)z 0.1535671E-17 Laplacian 0.1550857E-01 (-1/4)Del**2(Rho)) -0.3877143E-02 Diamond 0.1038308E-03 Metallicity 0.4391156E+00 Ellipticity -0.3055343E+00 Gb(Abramov) 0.2868514E-02 Vb(Abramov) -0.1859886E-02 Hb(Abramov) 0.1008629E-02 Ex_ueg -0.4616169E-03 Ec_ueg -0.1021365E-03 Delta_ex -0.5343428E-03 Delta_ec 0.1256414E-03 Delta_et -0.7852080E-03 Pxc 0.4519608E+01 Qxc -0.4252921E+01 3,+3 97 3 +1 -2.299992 -0.463510 1.403030 Rho 0.2120271E-01 |GRAD(Rho)| 0.5337901E-16 GRAD(Rho)x -0.8347255E-17 GRAD(Rho)y 0.7804707E-17 GRAD(Rho)z 0.5214142E-16 Laplacian 0.7775978E-01 (-1/4)Del**2(Rho)) -0.1943994E-01 Diamond 0.7884900E-02 Metallicity 0.1439385E+01 Ellipticity -0.3328466E+01 Gb(Abramov) 0.1762356E-01 Vb(Abramov) -0.1580717E-01 Hb(Abramov) 0.1816387E-02 Ex_ueg -0.4334178E-02 Ec_ueg -0.8994955E-03 Delta_ex -0.4599012E-02 Delta_ec 0.1265691E-02 Delta_et -0.1074411E-01 Pxc 0.4818455E+01 Qxc -0.3633599E+01 3,+1 98 3 -1 -2.729347 -0.709913 2.458681 Rho 0.1611961E+00 |GRAD(Rho)| 0.5378491E-13 GRAD(Rho)x 0.2380304E-13 GRAD(Rho)y 0.3649457E-13 GRAD(Rho)z 0.3153376E-13 Laplacian 0.6144391E+00 (-1/4)Del**2(Rho)) -0.1536098E+00 Diamond 0.1349579E+01 Metallicity 0.5354577E+01 Ellipticity 0.4326476E-01 Gb(Abramov) 0.2394924E+00 Vb(Abramov) -0.3253751E+00 Hb(Abramov) -0.8588263E-01 Ex_ueg -0.6479245E-01 Ec_ueg -0.9164035E-02 Delta_ex -0.6709603E-01 Delta_ec 0.1518081E-01 Delta_et -0.2036959E+00 Pxc 0.7070297E+01 Qxc -0.4419792E+01 3,-1 99 3 +1 1.551407 -1.760096 1.403030 Rho 0.2120271E-01 |GRAD(Rho)| 0.6717599E-16 GRAD(Rho)x 0.4523112E-16 GRAD(Rho)y -0.1717691E-16 GRAD(Rho)z 0.4660165E-16 Laplacian 0.7775978E-01 (-1/4)Del**2(Rho)) -0.1943994E-01 Diamond 0.7884900E-02 Metallicity 0.1439385E+01 Ellipticity -0.3328466E+01 Gb(Abramov) 0.1762356E-01 Vb(Abramov) -0.1580717E-01 Hb(Abramov) 0.1816387E-02 Ex_ueg -0.4334178E-02 Ec_ueg -0.8994955E-03 Delta_ex -0.4599012E-02 Delta_ec 0.1265691E-02 Delta_et -0.1074411E-01 Pxc 0.4818455E+01 Qxc -0.3633599E+01 3,+1 100 3 -1 -0.000000 0.000000 -1.144288 Rho 0.2384679E+00 |GRAD(Rho)| 0.2025665E-15 GRAD(Rho)x 0.1420458E-17 GRAD(Rho)y -0.3657152E-18 GRAD(Rho)z -0.2025612E-15 Laplacian 0.9716017E+00 (-1/4)Del**2(Rho)) -0.2429004E+00 Diamond 0.3927732E+01 Metallicity 0.6503915E+01 Ellipticity 0.4440892E-15 Gb(Abramov) 0.4252342E+00 Vb(Abramov) -0.6075680E+00 Hb(Abramov) -0.1823338E+00 Ex_ueg -0.1092174E+00 Ec_ueg -0.1433327E-01 Delta_ex -0.1199732E+00 Delta_ec 0.2646785E-01 Delta_et -0.3882848E+00 Pxc 0.7619850E+01 Qxc -0.4532791E+01 3,-1 101 3 -1 0.284328 -3.506977 1.055222 Rho 0.7869277E-01 |GRAD(Rho)| 0.2319201E-15 GRAD(Rho)x 0.3324393E-16 GRAD(Rho)y -0.1530906E-16 GRAD(Rho)z 0.2290140E-15 Laplacian 0.3174175E+00 (-1/4)Del**2(Rho)) -0.7935437E-01 Diamond 0.2916440E+00 Metallicity 0.3137187E+01 Ellipticity 0.2856267E-01 Gb(Abramov) 0.9439449E-01 Vb(Abramov) -0.1094346E+00 Hb(Abramov) -0.1504012E-01 Ex_ueg -0.2490567E-01 Ec_ueg -0.4053581E-02 Delta_ex -0.2919061E-01 Delta_ec 0.9153117E-02 Delta_et -0.1079319E+00 Pxc 0.6144115E+01 Qxc -0.3189145E+01 3,-1 102 3 -1 0.284328 3.506977 1.055222 Rho 0.7869277E-01 |GRAD(Rho)| 0.2019419E-15 GRAD(Rho)x 0.2117836E-16 GRAD(Rho)y 0.2623049E-17 GRAD(Rho)z 0.2008112E-15 Laplacian 0.3174175E+00 (-1/4)Del**2(Rho)) -0.7935437E-01 Diamond 0.2916440E+00 Metallicity 0.3137187E+01 Ellipticity 0.2856267E-01 Gb(Abramov) 0.9439449E-01 Vb(Abramov) -0.1094346E+00 Hb(Abramov) -0.1504012E-01 Ex_ueg -0.2490567E-01 Ec_ueg -0.4053581E-02 Delta_ex -0.2919061E-01 Delta_ec 0.9153117E-02 Delta_et -0.1079319E+00 Pxc 0.6144115E+01 Qxc -0.3189145E+01 3,-1 103 3 -1 0.423525 0.733567 0.009082 Rho 0.1637989E+00 |GRAD(Rho)| 0.2619310E-15 GRAD(Rho)x 0.4633217E-16 GRAD(Rho)y 0.2495154E-15 GRAD(Rho)z -0.6483264E-16 Laplacian 0.6766489E+00 (-1/4)Del**2(Rho)) -0.1691622E+00 Diamond 0.1779341E+01 Metallicity 0.4993842E+01 Ellipticity 0.2287715E-01 Gb(Abramov) 0.2535697E+00 Vb(Abramov) -0.3379772E+00 Hb(Abramov) -0.8440750E-01 Ex_ueg -0.6619112E-01 Ec_ueg -0.9332617E-02 Delta_ex -0.7652522E-01 Delta_ec 0.2082896E-01 Delta_et -0.2910622E+00 Pxc 0.7092450E+01 Qxc -0.3673983E+01 3,-1 104 3 +3 1.573005 -2.724525 1.148795 Rho 0.1115562E-01 |GRAD(Rho)| 0.1029576E-16 GRAD(Rho)x -0.1939705E-18 GRAD(Rho)y -0.4660375E-17 GRAD(Rho)z -0.9178555E-17 Laplacian 0.5047214E-01 (-1/4)Del**2(Rho)) -0.1261804E-01 Diamond 0.1066716E-02 Metallicity 0.7604158E+00 Ellipticity -0.7280899E+00 Gb(Abramov) 0.1001118E-01 Vb(Abramov) -0.7404329E-02 Hb(Abramov) 0.2606853E-02 Ex_ueg -0.1840956E-02 Ec_ueg -0.4207312E-03 Delta_ex -0.2190677E-02 Delta_ec 0.2211047E-03 Delta_et -0.1974451E-02 Pxc 0.4375611E+01 Qxc -0.9907870E+01 3,+3 105 3 +1 1.687759 2.923285 1.250255 Rho 0.1132448E-01 |GRAD(Rho)| 0.2799436E-16 GRAD(Rho)x 0.1939833E-16 GRAD(Rho)y -0.1587086E-16 GRAD(Rho)z 0.1247018E-16 Laplacian 0.5226934E-01 (-1/4)Del**2(Rho)) -0.1306734E-01 Diamond 0.1619589E-02 Metallicity 0.7528874E+00 Ellipticity -0.1158247E+01 Gb(Abramov) 0.1035126E-01 Vb(Abramov) -0.7635189E-02 Hb(Abramov) 0.2716073E-02 Ex_ueg -0.1878204E-02 Ec_ueg -0.4284752E-03 Delta_ex -0.2432069E-02 Delta_ec 0.5029145E-03 Delta_et -0.3856737E-02 Pxc 0.4383461E+01 Qxc -0.4835949E+01 3,+1 106 3 -1 -3.179296 1.507253 1.055222 Rho 0.7869277E-01 |GRAD(Rho)| 0.1193826E-13 GRAD(Rho)x -0.5344853E-16 GRAD(Rho)y -0.2114469E-14 GRAD(Rho)z 0.1174939E-13 Laplacian 0.3174175E+00 (-1/4)Del**2(Rho)) -0.7935437E-01 Diamond 0.2916440E+00 Metallicity 0.3137187E+01 Ellipticity 0.2856267E-01 Gb(Abramov) 0.9439449E-01 Vb(Abramov) -0.1094346E+00 Hb(Abramov) -0.1504012E-01 Ex_ueg -0.2490567E-01 Ec_ueg -0.4053581E-02 Delta_ex -0.2919061E-01 Delta_ec 0.9153117E-02 Delta_et -0.1079319E+00 Pxc 0.6144115E+01 Qxc -0.3189145E+01 3,-1 107 3 -1 -2.366451 2.312610 0.150396 Rho 0.1275518E+00 |GRAD(Rho)| 0.6592932E-15 GRAD(Rho)x -0.5711170E-15 GRAD(Rho)y -0.3276798E-15 GRAD(Rho)z -0.3344764E-16 Laplacian 0.5206340E+00 (-1/4)Del**2(Rho)) -0.1301585E+00 Diamond 0.8631843E+00 Metallicity 0.4277846E+01 Ellipticity 0.6589649E-02 Gb(Abramov) 0.1795720E+00 Vb(Abramov) -0.2289855E+00 Hb(Abramov) -0.4941351E-01 Ex_ueg -0.4742064E-01 Ec_ueg -0.7022401E-02 Delta_ex -0.5368624E-01 Delta_ec 0.1362596E-01 Delta_et -0.1767538E+00 Pxc 0.6752767E+01 Qxc -0.3939997E+01 3,-1 108 3 -1 -0.819553 3.205712 0.150396 Rho 0.1275518E+00 |GRAD(Rho)| 0.9254554E-16 GRAD(Rho)x -0.8553000E-16 GRAD(Rho)y -0.1477225E-17 GRAD(Rho)z 0.3531450E-16 Laplacian 0.5206340E+00 (-1/4)Del**2(Rho)) -0.1301585E+00 Diamond 0.8631843E+00 Metallicity 0.4277846E+01 Ellipticity 0.6589649E-02 Gb(Abramov) 0.1795720E+00 Vb(Abramov) -0.2289855E+00 Hb(Abramov) -0.4941351E-01 Ex_ueg -0.4742064E-01 Ec_ueg -0.7022401E-02 Delta_ex -0.5368624E-01 Delta_ec 0.1362596E-01 Delta_et -0.1767538E+00 Pxc 0.6752767E+01 Qxc -0.3939997E+01 3,-1 109 3 +3 -0.876273 1.517749 1.283129 Rho 0.3952961E-02 |GRAD(Rho)| 0.4721537E-17 GRAD(Rho)x -0.7843525E-18 GRAD(Rho)y -0.5929231E-18 GRAD(Rho)z 0.4618024E-17 Laplacian 0.1550857E-01 (-1/4)Del**2(Rho)) -0.3877143E-02 Diamond 0.1038308E-03 Metallicity 0.4391156E+00 Ellipticity -0.3055343E+00 Gb(Abramov) 0.2868514E-02 Vb(Abramov) -0.1859886E-02 Hb(Abramov) 0.1008629E-02 Ex_ueg -0.4616169E-03 Ec_ueg -0.1021365E-03 Delta_ex -0.5343428E-03 Delta_ec 0.1256414E-03 Delta_et -0.7852080E-03 Pxc 0.4519608E+01 Qxc -0.4252921E+01 3,+3 110 3 +1 2.403812 0.229588 1.706870 Rho 0.5195992E-02 |GRAD(Rho)| 0.7639993E-15 GRAD(Rho)x 0.7249670E-16 GRAD(Rho)y 0.7502302E-15 GRAD(Rho)z 0.1248755E-15 Laplacian 0.2103286E-01 (-1/4)Del**2(Rho)) -0.5258216E-02 Diamond 0.5039331E-03 Metallicity 0.5106957E+00 Ellipticity -0.2807446E+01 Gb(Abramov) 0.3953035E-02 Vb(Abramov) -0.2647855E-02 Hb(Abramov) 0.1305181E-02 Ex_ueg -0.6646755E-03 Ec_ueg -0.1553569E-03 Delta_ex -0.1042447E-02 Delta_ec 0.6425005E-03 Delta_et -0.3537798E-02 Pxc 0.4278379E+01 Qxc -0.1622485E+01 3,+1 111 3 +1 0.748585 2.223606 1.403030 Rho 0.2120271E-01 |GRAD(Rho)| 0.2769105E-16 GRAD(Rho)x -0.1418001E-16 GRAD(Rho)y 0.1721410E-16 GRAD(Rho)z 0.1641329E-16 Laplacian 0.7775978E-01 (-1/4)Del**2(Rho)) -0.1943994E-01 Diamond 0.7884900E-02 Metallicity 0.1439385E+01 Ellipticity -0.3328466E+01 Gb(Abramov) 0.1762356E-01 Vb(Abramov) -0.1580717E-01 Hb(Abramov) 0.1816387E-02 Ex_ueg -0.4334178E-02 Ec_ueg -0.8994955E-03 Delta_ex -0.4599012E-02 Delta_ec 0.1265691E-02 Delta_et -0.1074411E-01 Pxc 0.4818455E+01 Qxc -0.3633599E+01 3,+1 112 3 -1 0.749871 2.718641 2.458681 Rho 0.1611961E+00 |GRAD(Rho)| 0.1413864E-15 GRAD(Rho)x 0.9994989E-16 GRAD(Rho)y 0.6722053E-16 GRAD(Rho)z 0.7403746E-16 Laplacian 0.6144391E+00 (-1/4)Del**2(Rho)) -0.1536098E+00 Diamond 0.1349579E+01 Metallicity 0.5354577E+01 Ellipticity 0.4326476E-01 Gb(Abramov) 0.2394924E+00 Vb(Abramov) -0.3253751E+00 Hb(Abramov) -0.8588263E-01 Ex_ueg -0.6479245E-01 Ec_ueg -0.9164035E-02 Delta_ex -0.6709603E-01 Delta_ec 0.1518081E-01 Delta_et -0.2036959E+00 Pxc 0.7070297E+01 Qxc -0.4419792E+01 3,-1 113 3 -1 0.471559 2.480338 0.128661 Rho 0.5527208E-01 |GRAD(Rho)| 0.1253343E-15 GRAD(Rho)x -0.6448843E-16 GRAD(Rho)y 0.1032677E-15 GRAD(Rho)z -0.2976082E-16 Laplacian 0.2133250E+00 (-1/4)Del**2(Rho)) -0.5333124E-01 Diamond 0.1245421E+00 Metallicity 0.2590685E+01 Ellipticity 0.6760751E-02 Gb(Abramov) 0.5858157E-01 Vb(Abramov) -0.6383189E-01 Hb(Abramov) -0.5250323E-02 Ex_ueg -0.1554985E-01 Ec_ueg -0.2708303E-02 Delta_ex -0.1803294E-01 Delta_ec 0.6392689E-02 Delta_et -0.6919808E-01 Pxc 0.5741548E+01 Qxc -0.2820869E+01 3,-1 114 3 +1 1.449920 2.511335 0.091310 Rho 0.3015563E-01 |GRAD(Rho)| 0.5753770E-16 GRAD(Rho)x 0.1207149E-16 GRAD(Rho)y 0.5505316E-16 GRAD(Rho)z -0.1157652E-16 Laplacian 0.1193830E+00 (-1/4)Del**2(Rho)) -0.2984575E-01 Diamond 0.2121399E-01 Metallicity 0.1686364E+01 Ellipticity -0.9692425E+01 Gb(Abramov) 0.2828564E-01 Vb(Abramov) -0.2672552E-01 Hb(Abramov) 0.1560117E-02 Ex_ueg -0.6932283E-02 Ec_ueg -0.1351638E-02 Delta_ex -0.7893040E-02 Delta_ec 0.2176585E-02 Delta_et -0.2008708E-01 Pxc 0.5128803E+01 Qxc -0.3626342E+01 3,+1 115 3 -1 1.149405 3.593935 -0.060562 Rho 0.1236790E+00 |GRAD(Rho)| 0.2712004E-13 GRAD(Rho)x -0.2698158E-13 GRAD(Rho)y 0.2478757E-14 GRAD(Rho)z -0.1160447E-14 Laplacian 0.4611348E+00 (-1/4)Del**2(Rho)) -0.1152837E+00 Diamond 0.7450606E+00 Metallicity 0.4587881E+01 Ellipticity 0.5417715E-01 Gb(Abramov) 0.1650071E+00 Vb(Abramov) -0.2147305E+00 Hb(Abramov) -0.4972341E-01 Ex_ueg -0.4551067E-01 Ec_ueg -0.6780556E-02 Delta_ex -0.4730711E-01 Delta_ec 0.1234921E-01 Delta_et -0.1597088E+00 Pxc 0.6711937E+01 Qxc -0.3830779E+01 3,-1 116 3 -1 1.149405 -3.593935 -0.060562 Rho 0.1236790E+00 |GRAD(Rho)| 0.1917843E-13 GRAD(Rho)x 0.1647079E-14 GRAD(Rho)y -0.1883311E-13 GRAD(Rho)z -0.3226948E-14 Laplacian 0.4611348E+00 (-1/4)Del**2(Rho)) -0.1152837E+00 Diamond 0.7450606E+00 Metallicity 0.4587881E+01 Ellipticity 0.5417715E-01 Gb(Abramov) 0.1650071E+00 Vb(Abramov) -0.2147305E+00 Hb(Abramov) -0.4972341E-01 Ex_ueg -0.4551067E-01 Ec_ueg -0.6780556E-02 Delta_ex -0.4730711E-01 Delta_ec 0.1234921E-01 Delta_et -0.1597088E+00 Pxc 0.6711937E+01 Qxc -0.3830779E+01 3,-1 117 3 -1 1.912257 1.648551 0.128661 Rho 0.5527208E-01 |GRAD(Rho)| 0.1724917E-15 GRAD(Rho)x -0.1645785E-16 GRAD(Rho)y 0.1713245E-15 GRAD(Rho)z -0.1142160E-16 Laplacian 0.2133250E+00 (-1/4)Del**2(Rho)) -0.5333124E-01 Diamond 0.1245421E+00 Metallicity 0.2590685E+01 Ellipticity 0.6760751E-02 Gb(Abramov) 0.5858157E-01 Vb(Abramov) -0.6383189E-01 Hb(Abramov) -0.5250323E-02 Ex_ueg -0.1554985E-01 Ec_ueg -0.2708303E-02 Delta_ex -0.1803294E-01 Delta_ec 0.6392689E-02 Delta_et -0.6919808E-01 Pxc 0.5741548E+01 Qxc -0.2820869E+01 3,-1 118 3 -1 1.979477 2.008727 2.458681 Rho 0.1611961E+00 |GRAD(Rho)| 0.2717366E-15 GRAD(Rho)x 0.2040468E-15 GRAD(Rho)y -0.7233661E-17 GRAD(Rho)z -0.1793135E-15 Laplacian 0.6144391E+00 (-1/4)Del**2(Rho)) -0.1536098E+00 Diamond 0.1349579E+01 Metallicity 0.5354577E+01 Ellipticity 0.4326476E-01 Gb(Abramov) 0.2394924E+00 Vb(Abramov) -0.3253751E+00 Hb(Abramov) -0.8588263E-01 Ex_ueg -0.6479245E-01 Ec_ueg -0.9164035E-02 Delta_ex -0.6709603E-01 Delta_ec 0.1518081E-01 Delta_et -0.2036959E+00 Pxc 0.7070297E+01 Qxc -0.4419792E+01 3,-1 119 3 -1 2.894967 1.999724 1.055222 Rho 0.7869277E-01 |GRAD(Rho)| 0.1385415E-14 GRAD(Rho)x 0.3483622E-15 GRAD(Rho)y -0.9730058E-16 GRAD(Rho)z -0.1337367E-14 Laplacian 0.3174175E+00 (-1/4)Del**2(Rho)) -0.7935437E-01 Diamond 0.2916440E+00 Metallicity 0.3137187E+01 Ellipticity 0.2856267E-01 Gb(Abramov) 0.9439449E-01 Vb(Abramov) -0.1094346E+00 Hb(Abramov) -0.1504012E-01 Ex_ueg -0.2490567E-01 Ec_ueg -0.4053581E-02 Delta_ex -0.2919061E-01 Delta_ec 0.9153117E-02 Delta_et -0.1079319E+00 Pxc 0.6144115E+01 Qxc -0.3189145E+01 3,-1 120 3 -1 0.423525 -0.733567 0.009082 Rho 0.1637989E+00 |GRAD(Rho)| 0.6188963E-15 GRAD(Rho)x 0.1242407E-15 GRAD(Rho)y -0.5678672E-15 GRAD(Rho)z 0.2124235E-15 Laplacian 0.6766489E+00 (-1/4)Del**2(Rho)) -0.1691622E+00 Diamond 0.1779341E+01 Metallicity 0.4993842E+01 Ellipticity 0.2287715E-01 Gb(Abramov) 0.2535697E+00 Vb(Abramov) -0.3379772E+00 Hb(Abramov) -0.8440750E-01 Ex_ueg -0.6619112E-01 Ec_ueg -0.9332617E-02 Delta_ex -0.7652522E-01 Delta_ec 0.2082896E-01 Delta_et -0.2910622E+00 Pxc 0.7092450E+01 Qxc -0.3673983E+01 3,-1 121 3 -1 3.950850 -2.223557 0.038543 Rho 0.2064421E+00 |GRAD(Rho)| 0.3158515E-13 GRAD(Rho)x -0.1371261E-13 GRAD(Rho)y 0.2507375E-13 GRAD(Rho)z -0.1344965E-13 Laplacian 0.7755419E+00 (-1/4)Del**2(Rho)) -0.1938855E+00 Diamond 0.2290032E+01 Metallicity 0.6407247E+01 Ellipticity 0.1871070E-01 Gb(Abramov) 0.3363024E+00 Vb(Abramov) -0.4787193E+00 Hb(Abramov) -0.1424169E+00 Ex_ueg -0.9011200E-01 Ec_ueg -0.1215028E-01 Delta_ex -0.9012861E-01 Delta_ec 0.1790810E-01 Delta_et -0.2461445E+00 Pxc 0.7416456E+01 Qxc -0.5032840E+01 3,-1 122 3 -1 0.974829 1.688454 1.585220 Rho 0.2474711E-01 |GRAD(Rho)| 0.2455175E-16 GRAD(Rho)x -0.1416959E-16 GRAD(Rho)y 0.2000768E-16 GRAD(Rho)z 0.1305437E-17 Laplacian 0.9494513E-01 (-1/4)Del**2(Rho)) -0.2373628E-01 Diamond 0.1727072E-01 Metallicity 0.1525275E+01 Ellipticity 0.5251477E-01 Gb(Abramov) 0.2185825E-01 Vb(Abramov) -0.1998021E-01 Hb(Abramov) 0.1878036E-02 Ex_ueg -0.5326204E-02 Ec_ueg -0.1075990E-02 Delta_ex -0.6442314E-02 Delta_ec 0.2598925E-02 Delta_et -0.2264803E-01 Pxc 0.4950049E+01 Qxc -0.2478838E+01 3,-1 123 3 +3 1.573005 2.724525 1.148795 Rho 0.1115562E-01 |GRAD(Rho)| 0.4229460E-12 GRAD(Rho)x -0.3056799E-12 GRAD(Rho)y 0.1646653E-12 GRAD(Rho)z 0.2415129E-12 Laplacian 0.5047214E-01 (-1/4)Del**2(Rho)) -0.1261804E-01 Diamond 0.1066716E-02 Metallicity 0.7604158E+00 Ellipticity -0.7280899E+00 Gb(Abramov) 0.1001118E-01 Vb(Abramov) -0.7404329E-02 Hb(Abramov) 0.2606853E-02 Ex_ueg -0.1840956E-02 Ec_ueg -0.4207312E-03 Delta_ex -0.2190677E-02 Delta_ec 0.2211047E-03 Delta_et -0.1974451E-02 Pxc 0.4375611E+01 Qxc -0.9907870E+01 3,+3 124 3 -1 2.392451 0.000000 1.700554 Rho 0.5230966E-02 |GRAD(Rho)| 0.1289324E-15 GRAD(Rho)x -0.6580726E-16 GRAD(Rho)y 0.9031985E-16 GRAD(Rho)z 0.6430632E-16 Laplacian 0.2064875E-01 (-1/4)Del**2(Rho)) -0.5162188E-02 Diamond 0.5986064E-03 Metallicity 0.5260445E+00 Ellipticity 0.2925154E+01 Gb(Abramov) 0.3894049E-02 Vb(Abramov) -0.2625910E-02 Hb(Abramov) 0.1268139E-02 Ex_ueg -0.6706474E-03 Ec_ueg -0.1568657E-03 Delta_ex -0.1111657E-02 Delta_ec 0.7859177E-03 Delta_et -0.4271865E-02 Pxc 0.4275296E+01 Qxc -0.1414469E+01 3,-1 125 3 -1 -3.901082 -2.309758 0.038543 Rho 0.2064421E+00 |GRAD(Rho)| 0.1273993E-13 GRAD(Rho)x 0.2156370E-14 GRAD(Rho)y -0.1253441E-13 GRAD(Rho)z 0.7379554E-15 Laplacian 0.7755419E+00 (-1/4)Del**2(Rho)) -0.1938855E+00 Diamond 0.2290032E+01 Metallicity 0.6407247E+01 Ellipticity 0.1871070E-01 Gb(Abramov) 0.3363024E+00 Vb(Abramov) -0.4787193E+00 Hb(Abramov) -0.1424169E+00 Ex_ueg -0.9011200E-01 Ec_ueg -0.1215028E-01 Delta_ex -0.9012861E-01 Delta_ec 0.1790810E-01 Delta_et -0.2461445E+00 Pxc 0.7416456E+01 Qxc -0.5032840E+01 3,-1 126 3 -1 -1.430365 0.673090 2.992597 Rho 0.1256740E+00 |GRAD(Rho)| 0.1637541E-15 GRAD(Rho)x -0.1205633E-15 GRAD(Rho)y -0.6363589E-16 GRAD(Rho)z -0.9072146E-16 Laplacian 0.5184134E+00 (-1/4)Del**2(Rho)) -0.1296034E+00 Diamond 0.8388497E+00 Metallicity 0.4191271E+01 Ellipticity 0.1533674E-01 Gb(Abramov) 0.1769360E+00 Vb(Abramov) -0.2242687E+00 Hb(Abramov) -0.4733267E-01 Ex_ueg -0.4649206E-01 Ec_ueg -0.6905006E-02 Delta_ex -0.5319783E-01 Delta_ec 0.1349270E-01 Delta_et -0.1743787E+00 Pxc 0.6733095E+01 Qxc -0.3942711E+01 3,-1 127 3 -1 1.280270 2.217493 3.800356 Rho 0.2085402E+00 |GRAD(Rho)| 0.5084807E-14 GRAD(Rho)x -0.9243908E-15 GRAD(Rho)y -0.1390083E-14 GRAD(Rho)z -0.4802961E-14 Laplacian 0.7434792E+00 (-1/4)Del**2(Rho)) -0.1858698E+00 Diamond 0.2239044E+01 Metallicity 0.6797157E+01 Ellipticity 0.1857872E-03 Gb(Abramov) 0.3344776E+00 Vb(Abramov) -0.4830854E+00 Hb(Abramov) -0.1486078E+00 Ex_ueg -0.9133518E-01 Ec_ueg -0.1229156E-01 Delta_ex -0.8673512E-01 Delta_ec 0.1731247E-01 Delta_et -0.2388379E+00 Pxc 0.7430723E+01 Qxc -0.5009981E+01 3,-1 128 3 -1 3.186004 0.893102 0.150396 Rho 0.1275518E+00 |GRAD(Rho)| 0.3227885E-13 GRAD(Rho)x 0.2198472E-13 GRAD(Rho)y 0.2362681E-13 GRAD(Rho)z -0.6079291E-15 Laplacian 0.5206340E+00 (-1/4)Del**2(Rho)) -0.1301585E+00 Diamond 0.8631843E+00 Metallicity 0.4277846E+01 Ellipticity 0.6589649E-02 Gb(Abramov) 0.1795720E+00 Vb(Abramov) -0.2289855E+00 Hb(Abramov) -0.4941351E-01 Ex_ueg -0.4742064E-01 Ec_ueg -0.7022401E-02 Delta_ex -0.5368624E-01 Delta_ec 0.1362596E-01 Delta_et -0.1767538E+00 Pxc 0.6752767E+01 Qxc -0.3939997E+01 3,-1 129 3 -1 -3.687142 -0.801553 -0.060562 Rho 0.1236790E+00 |GRAD(Rho)| 0.1125344E-14 GRAD(Rho)x -0.1831082E-15 GRAD(Rho)y 0.1110331E-14 GRAD(Rho)z 0.5800561E-17 Laplacian 0.4611348E+00 (-1/4)Del**2(Rho)) -0.1152837E+00 Diamond 0.7450606E+00 Metallicity 0.4587881E+01 Ellipticity 0.5417715E-01 Gb(Abramov) 0.1650071E+00 Vb(Abramov) -0.2147305E+00 Hb(Abramov) -0.4972341E-01 Ex_ueg -0.4551067E-01 Ec_ueg -0.6780556E-02 Delta_ex -0.4730711E-01 Delta_ec 0.1234921E-01 Delta_et -0.1597088E+00 Pxc 0.6711937E+01 Qxc -0.3830779E+01 3,-1 130 3 -1 -2.366451 -2.312610 0.150396 Rho 0.1275518E+00 |GRAD(Rho)| 0.2826856E-15 GRAD(Rho)x 0.1147899E-15 GRAD(Rho)y -0.2331238E-15 GRAD(Rho)z 0.1113001E-15 Laplacian 0.5206340E+00 (-1/4)Del**2(Rho)) -0.1301585E+00 Diamond 0.8631843E+00 Metallicity 0.4277846E+01 Ellipticity 0.6589649E-02 Gb(Abramov) 0.1795720E+00 Vb(Abramov) -0.2289855E+00 Hb(Abramov) -0.4941351E-01 Ex_ueg -0.4742064E-01 Ec_ueg -0.7022401E-02 Delta_ex -0.5368624E-01 Delta_ec 0.1362596E-01 Delta_et -0.1767538E+00 Pxc 0.6752767E+01 Qxc -0.3939997E+01 3,-1 131 3 -1 -3.179296 -1.507253 1.055222 Rho 0.7869277E-01 |GRAD(Rho)| 0.2714005E-14 GRAD(Rho)x -0.1374097E-15 GRAD(Rho)y -0.7486399E-15 GRAD(Rho)z -0.2605087E-14 Laplacian 0.3174175E+00 (-1/4)Del**2(Rho)) -0.7935437E-01 Diamond 0.2916440E+00 Metallicity 0.3137187E+01 Ellipticity 0.2856267E-01 Gb(Abramov) 0.9439449E-01 Vb(Abramov) -0.1094346E+00 Hb(Abramov) -0.1504012E-01 Ex_ueg -0.2490567E-01 Ec_ueg -0.4053581E-02 Delta_ex -0.2919061E-01 Delta_ec 0.9153117E-02 Delta_et -0.1079319E+00 Pxc 0.6144115E+01 Qxc -0.3189145E+01 3,-1 132 3 -1 1.298095 0.902187 2.992597 Rho 0.1256740E+00 |GRAD(Rho)| 0.4633109E-15 GRAD(Rho)x -0.5805225E-16 GRAD(Rho)y 0.4596204E-15 GRAD(Rho)z 0.6000381E-17 Laplacian 0.5184134E+00 (-1/4)Del**2(Rho)) -0.1296034E+00 Diamond 0.8388497E+00 Metallicity 0.4191271E+01 Ellipticity 0.1533674E-01 Gb(Abramov) 0.1769360E+00 Vb(Abramov) -0.2242687E+00 Hb(Abramov) -0.4733267E-01 Ex_ueg -0.4649206E-01 Ec_ueg -0.6905006E-02 Delta_ex -0.5319783E-01 Delta_ec 0.1349270E-01 Delta_et -0.1743787E+00 Pxc 0.6733095E+01 Qxc -0.3942711E+01 3,-1 133 3 -1 -3.020043 -1.704888 -0.986645 Rho 0.2103562E+00 |GRAD(Rho)| 0.2269586E-15 GRAD(Rho)x -0.8454066E-16 GRAD(Rho)y 0.4466235E-16 GRAD(Rho)z 0.2058358E-15 Laplacian 0.8186629E+00 (-1/4)Del**2(Rho)) -0.2046657E+00 Diamond 0.2445514E+01 Metallicity 0.6262778E+01 Ellipticity 0.9719779E-02 Gb(Abramov) 0.3500732E+00 Vb(Abramov) -0.4954806E+00 Hb(Abramov) -0.1454074E+00 Ex_ueg -0.9239722E-01 Ec_ueg -0.1241405E-01 Delta_ex -0.9542822E-01 Delta_ec 0.1849857E-01 Delta_et -0.2534546E+00 Pxc 0.7442958E+01 Qxc -0.5158680E+01 3,-1 134 3 -1 0.033545 3.467878 -0.986645 Rho 0.2103562E+00 |GRAD(Rho)| 0.2170486E-15 GRAD(Rho)x 0.1790966E-16 GRAD(Rho)y 0.1331942E-15 GRAD(Rho)z -0.1704366E-15 Laplacian 0.8186629E+00 (-1/4)Del**2(Rho)) -0.2046657E+00 Diamond 0.2445514E+01 Metallicity 0.6262778E+01 Ellipticity 0.9719779E-02 Gb(Abramov) 0.3500732E+00 Vb(Abramov) -0.4954806E+00 Hb(Abramov) -0.1454074E+00 Ex_ueg -0.9239722E-01 Ec_ueg -0.1241405E-01 Delta_ex -0.9542822E-01 Delta_ec 0.1849857E-01 Delta_et -0.2534546E+00 Pxc 0.7442958E+01 Qxc -0.5158680E+01 3,-1 135 3 -1 2.986498 1.762990 -0.986645 Rho 0.2103562E+00 |GRAD(Rho)| 0.4960817E-14 GRAD(Rho)x 0.7491295E-15 GRAD(Rho)y 0.7615707E-15 GRAD(Rho)z 0.4844432E-14 Laplacian 0.8186629E+00 (-1/4)Del**2(Rho)) -0.2046657E+00 Diamond 0.2445514E+01 Metallicity 0.6262778E+01 Ellipticity 0.9719779E-02 Gb(Abramov) 0.3500732E+00 Vb(Abramov) -0.4954806E+00 Hb(Abramov) -0.1454074E+00 Ex_ueg -0.9239722E-01 Ec_ueg -0.1241405E-01 Delta_ex -0.9542822E-01 Delta_ec 0.1849857E-01 Delta_et -0.2534546E+00 Pxc 0.7442958E+01 Qxc -0.5158680E+01 3,-1 136 3 -1 -0.819553 -3.205712 0.150396 Rho 0.1275518E+00 |GRAD(Rho)| 0.6251632E-14 GRAD(Rho)x 0.5946591E-14 GRAD(Rho)y -0.1447024E-14 GRAD(Rho)z -0.1275571E-14 Laplacian 0.5206340E+00 (-1/4)Del**2(Rho)) -0.1301585E+00 Diamond 0.8631843E+00 Metallicity 0.4277846E+01 Ellipticity 0.6589649E-02 Gb(Abramov) 0.1795720E+00 Vb(Abramov) -0.2289855E+00 Hb(Abramov) -0.4941351E-01 Ex_ueg -0.4742064E-01 Ec_ueg -0.7022401E-02 Delta_ex -0.5368624E-01 Delta_ec 0.1362596E-01 Delta_et -0.1767538E+00 Pxc 0.6752767E+01 Qxc -0.3939997E+01 3,-1 137 3 -1 0.033545 -3.467878 -0.986645 Rho 0.2103562E+00 |GRAD(Rho)| 0.4774522E-15 GRAD(Rho)x 0.3926167E-16 GRAD(Rho)y 0.6394082E-16 GRAD(Rho)z 0.4715195E-15 Laplacian 0.8186629E+00 (-1/4)Del**2(Rho)) -0.2046657E+00 Diamond 0.2445514E+01 Metallicity 0.6262778E+01 Ellipticity 0.9719779E-02 Gb(Abramov) 0.3500732E+00 Vb(Abramov) -0.4954806E+00 Hb(Abramov) -0.1454074E+00 Ex_ueg -0.9239722E-01 Ec_ueg -0.1241405E-01 Delta_ex -0.9542822E-01 Delta_ec 0.1849857E-01 Delta_et -0.2534546E+00 Pxc 0.7442958E+01 Qxc -0.5158680E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 83 136 137 101 116 82 121 113 134 108 115 102 61 76 79 126 98 47 75 69 91 89 90 88 127 122 132 77 118 112 74 49 53 107 46 106 95 133 130 129 131 125 68 85 84 92 62 66 117 128 135 72 119 70 120 100 103 81 124 59 54 1 1 1 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 14 15 16 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 36 36 36 20 24 27 2.314770 1.954823 1.766546 2.164876 1.983439 1.774482 1.774482 2.314770 1.766546 1.954823 1.983439 2.164876 1.774482 2.664989 1.962614 1.962614 1.874710 1.874710 1.771350 2.314770 1.954823 1.766546 2.164876 1.983439 1.771350 2.664989 1.962614 1.962614 1.874710 1.874710 1.774482 2.314770 1.766546 1.954823 1.983439 2.164876 2.314770 1.766546 1.954823 1.983439 2.164876 1.774482 2.664989 1.962614 1.962614 1.874710 1.874710 1.771350 2.314770 1.954823 1.766546 1.774482 2.164876 1.983439 1.771129 1.631935 1.771129 1.771129 3.279009 3.279009 3.279009 2.315202 1.955356 1.766650 2.165407 1.984030 1.774517 1.774516 2.315201 1.766632 1.955365 1.984028 2.165405 1.774517 2.665719 1.963338 1.963368 1.875220 1.875219 1.771367 2.315202 1.955355 1.766654 2.165405 1.984053 1.771393 2.665719 1.963365 1.963367 1.875219 1.875220 1.774501 2.315202 1.766653 1.955366 1.984030 2.165406 2.315202 1.766630 1.955356 1.984031 2.165407 1.774517 2.665719 1.963336 1.963338 1.875219 1.875220 1.771391 2.315201 1.955354 1.766655 1.774517 2.165404 1.984053 1.771198 1.631937 1.771198 1.771197 3.279586 3.279587 3.279586 27 23 22 25 23 22 23 27 21 24 23 25 21 29 23 28 23 23 20 27 23 22 25 24 21 29 24 27 25 24 20 27 23 25 23 25 27 21 23 23 25 23 29 23 23 23 23 22 27 23 22 24 25 25 22 21 22 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 Mo O Mo Mo Mo Mo Mo O O Mo Mo Mo O O O O O O O O O O O O O O O O O O O O O O O V O O O O O O O O 2.1696 -0.8320 2.1696 2.1559 2.1696 2.1559 2.1696 -0.8526 -0.8320 2.1696 2.1559 2.1696 -1.1369 -0.7808 -1.1369 -1.1369 -0.7782 -0.9420 -0.7782 -0.9220 -0.7782 -0.9220 -0.7782 -0.9420 -0.9420 -0.7782 -0.9220 -0.7782 -0.9330 -0.8320 -0.9330 -0.9554 -0.9330 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-389.5767 Mar11-2024 09:53:48 Nodes: 1 Procs: 1 Mar11-2024 09:53:48 Nodes: 1 Procs: 1 0 Mar11-2024 09:53:49 Nodes: 1 Procs: 1 Mar11-2024 09:53:49 Nodes: 1 Procs: 1 Vanadium (TZP, 2p frozen) 0 Mar11-2024 09:53:50 Nodes: 1 Procs: 1 Mar11-2024 09:53:50 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar11-2024 09:53:51 Nodes: 1 Procs: 28 *** (NO TITLE) *** -9 -14.22882602 -14.30876435 -14.31243063 -14.31527178 -14.31617003 -14.31637117 -14.31653591 -14.31670697 -14.31669339 -14.31668037 GEOMETRY CONVERGED