ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar05-2024 20:45:30 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.32 0.02 0.37 1 2 3 1 1.000 0.000 0.000 0.000 -6.493 2.471 41.409 11.031 S S S P S S P S 1 2 1 3 1.00 0.00 0.00 0.00 -6.4931 2.4706 11.0309 41.4090 1 H -0.0000 1.0000 0.0000 0.0000 0.0000 Mar05-2024 20:45:30 Nodes: 1 Procs: 1 Mar05-2024 20:45:30 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar05-2024 20:45:31 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.63 0.02 0.69 1 2 3 1 2 3 1 2 3 4 2.000 0.000 0.000 3.000 0.000 0.000 10.000 0.000 0.000 0.000 -14.453 3.868 46.848 -5.206 2.716 28.135 -40.711 6.242 57.060 417.392 S S S P P P D D D D D S P P S D P S D D 1 1 1 2 2 2 3 3 3 4 10.00 2.00 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -40.7110 -14.4532 -5.2063 2.7160 3.8682 6.2422 28.1350 46.8475 57.0600 417.3918 1 As 0.0000 2.0000 3.0000 10.0000 0.0000 Mar05-2024 20:45:30 Nodes: 1 Procs: 1 Mar05-2024 20:45:30 Nodes: 1 Procs: 1 0 Mar05-2024 20:45:31 Nodes: 1 Procs: 1 Mar05-2024 20:45:31 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar05-2024 20:45:32 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.66 0.04 0.73 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 Mar05-2024 20:45:30 Nodes: 1 Procs: 1 Mar05-2024 20:45:30 Nodes: 1 Procs: 1 0 Mar05-2024 20:45:31 Nodes: 1 Procs: 1 Mar05-2024 20:45:31 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Mar05-2024 20:45:32 Nodes: 1 Procs: 1 Mar05-2024 20:45:32 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar05-2024 20:45:33 Hydrogen (TZP) kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 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 Mar05-2024 20:45:30 Nodes: 1 Procs: 1 Mar05-2024 20:45:30 Nodes: 1 Procs: 1 0 Mar05-2024 20:45:31 Nodes: 1 Procs: 1 Mar05-2024 20:45:31 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Mar05-2024 20:45:32 Nodes: 1 Procs: 1 Mar05-2024 20:45:32 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar05-2024 20:45:33 Nodes: 1 Procs: 1 Mar05-2024 20:45:33 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar05-2024 20:45:34 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 1434.362999999999 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156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -7.546 -7.511 -7.458 -7.434 -7.420 -7.371 -7.326 -7.243 -6.805 -6.771 -4.995 -4.555 -4.337 -4.169 -4.140 -4.087 -3.983 -3.928 -3.873 -3.736 A A A A A A A A A A A A A A A A A A A A 0.00000000071827 0.00034030604289 0.00014461304288 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 42 42 42 42 42 42 42 42 42 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 33 1 0.423593 -2.378781 2.895134 -0.152399 2.099339 -2.650887 0.039376 2.406000 2.740902 2.139598 -2.655600 -0.114750 2.418944 2.850739 -0.058350 -2.418205 2.782939 0.387233 -2.519687 0.036202 2.449688 2.864934 -0.071085 2.370929 2.842277 0.386776 -2.361582 3.526654 -3.685441 -0.170534 3.611358 4.039311 0.296770 -3.595643 3.955380 -0.057064 1.015800 -0.983032 0.932969 -0.971474 -1.034047 -1.131116 0.938084 1.056264 -0.970110 -0.937014 0.938445 1.002587 -3.117240 -1.043068 0.963527 2.608650 -1.193679 -1.371676 4.066752 0.282964 3.555723 3.031286 1.289097 1.147803 0.253898 3.539060 4.011726 1.238715 1.103111 3.096593 -1.174563 0.996459 -3.488624 -1.146097 -1.305999 2.820759 -1.417138 2.565227 -1.208879 -0.164658 3.514038 -3.642903 1.132634 3.126406 1.327202 1.000106 -3.443339 -1.139226 3.491710 -1.486616 1.483034 4.064683 -0.037214 -3.493773 3.598967 1.704109 -1.362377 -3.405534 1.559039 1.383952 1.750178 -1.399084 3.620400 1.562201 1.224888 -3.406826 -1.547044 1.432983 3.378128 -3.744269 -0.282293 3.597480 -1.425869 3.572629 1.667995 1.252976 -3.404159 1.590621 1.519730 3.507312 -1.440245 0.028738 -3.534338 4.103096 -0.088117 -0.097985 -0.115647 -3.938294 -1.533648 1.186954 1 3 -3 0.423593 -2.378781 2.895134 Rho 0.1240650E+06 3,-3 2 3 -3 -0.152399 2.099339 -2.650887 Rho 0.1240645E+06 3,-3 3 3 -3 0.039376 2.406000 2.740902 Rho 0.1240648E+06 3,-3 4 3 -3 2.139598 -2.655600 -0.114750 Rho 0.1240644E+06 3,-3 5 3 -3 2.418944 2.850739 -0.058350 Rho 0.1240646E+06 3,-3 6 3 -3 -2.418205 2.782939 0.387233 Rho 0.1240650E+06 3,-3 7 3 -3 -2.519687 0.036202 2.449688 Rho 0.1240647E+06 3,-3 8 3 -3 2.864934 -0.071085 2.370929 Rho 0.1240646E+06 3,-3 9 3 -3 2.842277 0.386776 -2.361582 Rho 0.1240650E+06 3,-3 10 3 -3 3.526654 -3.685441 -0.170534 Rho 0.3195126E+03 3,-3 11 3 -3 3.611358 4.039311 0.296770 Rho 0.3195276E+03 3,-3 12 3 -3 -3.595643 3.955380 -0.057064 Rho 0.3195297E+03 3,-3 13 3 -3 1.015800 -0.983032 0.932969 Rho 0.3190402E+03 3,-3 14 3 -3 -0.971474 -1.034047 -1.131116 Rho 0.3193853E+03 3,-3 15 3 -3 0.938084 1.056264 -0.970110 Rho 0.3190402E+03 3,-3 16 3 -3 -0.937014 0.938445 1.002587 Rho 0.3190061E+03 3,-3 17 3 -3 -3.117240 -1.043068 0.963527 Rho 0.3188970E+03 3,-3 18 3 -3 2.608650 -1.193679 -1.371676 Rho 0.3189095E+03 3,-3 19 3 -3 4.066752 0.282964 3.555723 Rho 0.3195050E+03 3,-3 20 3 -3 3.031286 1.289097 1.147803 Rho 0.3190446E+03 3,-3 21 3 -3 0.253898 3.539060 4.011726 Rho 0.3195562E+03 3,-3 22 3 -3 1.238715 1.103111 3.096593 Rho 0.3191490E+03 3,-3 23 3 -3 -1.174563 0.996459 -3.488624 Rho 0.3195488E+03 3,-3 24 3 -3 -1.146097 -1.305999 2.820759 Rho 0.3189360E+03 3,-3 25 3 -3 -1.417138 2.565227 -1.208879 Rho 0.3189090E+03 3,-3 26 3 -3 -0.164658 3.514038 -3.642903 Rho 0.3195112E+03 3,-3 27 3 -3 1.132634 3.126406 1.327202 Rho 0.3189926E+03 3,-3 28 3 -3 1.000106 -3.443339 -1.139226 Rho 0.3195501E+03 3,-3 29 3 -3 3.491710 -1.486616 1.483034 Rho 0.3193054E+03 3,-3 30 3 -3 4.064683 -0.037214 -3.493773 Rho 0.3195353E+03 3,-3 31 3 -3 3.598967 1.704109 -1.362377 Rho 0.3191732E+03 3,-3 32 3 -3 -3.405534 1.559039 1.383952 Rho 0.3191417E+03 3,-3 33 3 -3 1.750178 -1.399084 3.620400 Rho 0.3192159E+03 3,-3 34 3 -3 1.562201 1.224888 -3.406826 Rho 0.3191218E+03 3,-3 35 3 -3 -1.547044 1.432983 3.378128 Rho 0.3191354E+03 3,-3 36 3 -3 -3.744269 -0.282293 3.597480 Rho 0.3196048E+03 3,-3 37 3 -3 -1.425869 3.572629 1.667995 Rho 0.3192295E+03 3,-3 38 3 -3 1.252976 -3.404159 1.590621 Rho 0.3191190E+03 3,-3 39 3 -3 1.519730 3.507312 -1.440245 Rho 0.3193657E+03 3,-3 40 3 -3 0.028738 -3.534338 4.103096 Rho 0.3195453E+03 3,-3 41 3 -3 -0.088117 -0.097985 -0.115647 Rho 0.4276109E+05 3,-3 42 3 -3 -3.938294 -1.533648 1.186954 Rho 0.4570563E+00 3,-3 43 3 +1 -2.151137 1.230593 1.212285 Rho 0.2793641E-01 |GRAD(Rho)| 0.6656846E-16 GRAD(Rho)x 0.6335777E-16 GRAD(Rho)y -0.1618537E-16 GRAD(Rho)z -0.1245740E-16 Laplacian 0.1128254E+00 (-1/4)Del**2(Rho)) -0.2820636E-01 Diamond 0.1893575E-01 Metallicity 0.1570931E+01 Ellipticity -0.1359776E+02 Gb(Abramov) 0.2618928E-01 Vb(Abramov) -0.2417220E-01 Hb(Abramov) 0.2017079E-02 Ex_ueg -0.6260551E-02 Ec_ueg -0.1237665E-02 Delta_ex -0.7392189E-02 Delta_ec 0.2205642E-02 Delta_et -0.1995745E-01 Pxc 0.5058358E+01 Qxc -0.3351491E+01 3,+1 44 3 -1 -3.175461 -0.132501 3.063850 Rho 0.2445585E+00 |GRAD(Rho)| 0.1853398E-14 GRAD(Rho)x -0.1694500E-14 GRAD(Rho)y 0.5563041E-15 GRAD(Rho)z 0.5042624E-15 Laplacian 0.9147334E+00 (-1/4)Del**2(Rho)) -0.2286834E+00 Diamond 0.3310473E+01 Metallicity 0.7204820E+01 Ellipticity 0.1200463E-02 Gb(Abramov) 0.4270593E+00 Vb(Abramov) -0.6254353E+00 Hb(Abramov) -0.1983760E+00 Ex_ueg -0.1129524E+00 Ec_ueg -0.1475480E-01 Delta_ex -0.1110697E+00 Delta_ec 0.2010556E-01 Delta_et -0.2787129E+00 Pxc 0.7655298E+01 Qxc -0.5524330E+01 3,-1 45 3 -1 -1.991594 0.777242 2.919316 Rho 0.1365625E+00 |GRAD(Rho)| 0.3839681E-15 GRAD(Rho)x -0.4940574E-16 GRAD(Rho)y -0.3490318E-15 GRAD(Rho)z -0.1522084E-15 Laplacian 0.5435519E+00 (-1/4)Del**2(Rho)) -0.1358880E+00 Diamond 0.9818472E+00 Metallicity 0.4591181E+01 Ellipticity 0.6484133E-01 Gb(Abramov) 0.1945730E+00 Vb(Abramov) -0.2532581E+00 Hb(Abramov) -0.5868506E-01 Ex_ueg -0.5193900E-01 Ec_ueg -0.7588949E-02 Delta_ex -0.5702423E-01 Delta_ec 0.1406731E-01 Delta_et -0.1846082E+00 Pxc 0.6844030E+01 Qxc -0.4053670E+01 3,-1 46 3 +1 -0.723611 0.366870 -2.003978 Rho 0.7407705E-02 |GRAD(Rho)| 0.7697509E-15 GRAD(Rho)x 0.5340028E-15 GRAD(Rho)y 0.4749163E-15 GRAD(Rho)z 0.2860279E-15 Laplacian 0.2515466E-01 (-1/4)Del**2(Rho)) -0.6288664E-02 Diamond 0.7547817E-03 Metallicity 0.7711419E+00 Ellipticity -0.2757143E+01 Gb(Abramov) 0.5000685E-02 Vb(Abramov) -0.3712705E-02 Hb(Abramov) 0.1287979E-02 Ex_ueg -0.1066506E-02 Ec_ueg -0.2519536E-03 Delta_ex -0.1219763E-02 Delta_ec 0.5555740E-03 Delta_et -0.3483093E-02 Pxc 0.4232947E+01 Qxc -0.2195501E+01 3,+1 47 3 +1 -1.014900 2.210124 1.485848 Rho 0.2079642E-01 |GRAD(Rho)| 0.1994988E-14 GRAD(Rho)x 0.6458929E-15 GRAD(Rho)y 0.1234605E-14 GRAD(Rho)z 0.1427778E-14 Laplacian 0.7430728E-01 (-1/4)Del**2(Rho)) -0.1857682E-01 Diamond 0.6503997E-02 Metallicity 0.1458465E+01 Ellipticity -0.2324383E+01 Gb(Abramov) 0.1690015E-01 Vb(Abramov) -0.1522349E-01 Hb(Abramov) 0.1676665E-02 Ex_ueg -0.4223799E-02 Ec_ueg -0.8794932E-03 Delta_ex -0.4256659E-02 Delta_ec 0.1003053E-02 Delta_et -0.8549241E-02 Pxc 0.4802537E+01 Qxc -0.4243705E+01 3,+1 48 3 +1 1.704919 0.556003 0.477682 Rho 0.6909732E-02 |GRAD(Rho)| 0.5051753E-17 GRAD(Rho)x -0.3468353E-17 GRAD(Rho)y -0.3535210E-17 GRAD(Rho)z 0.9965066E-18 Laplacian 0.2724732E-01 (-1/4)Del**2(Rho)) -0.6811829E-02 Diamond 0.5575921E-03 Metallicity 0.6339544E+00 Ellipticity -0.1382597E+01 Gb(Abramov) 0.5260951E-02 Vb(Abramov) -0.3710073E-02 Hb(Abramov) 0.1550878E-02 Ex_ueg -0.9720008E-03 Ec_ueg -0.2299999E-03 Delta_ex -0.1188121E-02 Delta_ec 0.4008707E-03 Delta_et -0.2573989E-02 Pxc 0.4226091E+01 Qxc -0.2963850E+01 3,+1 49 3 +1 -0.677795 1.417947 -0.573134 Rho 0.1159654E-01 |GRAD(Rho)| 0.4232031E-15 GRAD(Rho)x 0.8264384E-16 GRAD(Rho)y 0.1448629E-15 GRAD(Rho)z -0.3889545E-15 Laplacian 0.4557834E-01 (-1/4)Del**2(Rho)) -0.1139459E-01 Diamond 0.1787458E-02 Metallicity 0.8982598E+00 Ellipticity -0.1528816E+01 Gb(Abramov) 0.9302273E-02 Vb(Abramov) -0.7209961E-02 Hb(Abramov) 0.2092312E-02 Ex_ueg -0.1938606E-02 Ec_ueg -0.4409760E-03 Delta_ex -0.2233829E-02 Delta_ec 0.6157912E-03 Delta_et -0.4559966E-02 Pxc 0.4396171E+01 Qxc -0.3627575E+01 3,+1 50 3 -1 -1.653413 1.822033 0.678725 Rho 0.4083454E-01 |GRAD(Rho)| 0.2093063E-14 GRAD(Rho)x 0.6294010E-15 GRAD(Rho)y 0.1214717E-14 GRAD(Rho)z 0.1584054E-14 Laplacian 0.1642615E+00 (-1/4)Del**2(Rho)) -0.4106538E-01 Diamond 0.6336597E-01 Metallicity 0.2031375E+01 Ellipticity 0.4659803E-01 Gb(Abramov) 0.4128012E-01 Vb(Abramov) -0.4149486E-01 Hb(Abramov) -0.2147388E-03 Ex_ueg -0.1038537E-01 Ec_ueg -0.1914886E-02 Delta_ex -0.1286122E-01 Delta_ec 0.4915121E-02 Delta_et -0.4912191E-01 Pxc 0.5423492E+01 Qxc -0.2616664E+01 3,-1 51 3 +1 0.573418 0.446633 1.729973 Rho 0.7007325E-02 |GRAD(Rho)| 0.3212027E-13 GRAD(Rho)x -0.1782303E-13 GRAD(Rho)y -0.1183797E-13 GRAD(Rho)z -0.2395649E-13 Laplacian 0.2768329E-01 (-1/4)Del**2(Rho)) -0.6920823E-02 Diamond 0.5695535E-03 Metallicity 0.6387279E+00 Ellipticity -0.1371987E+01 Gb(Abramov) 0.5350636E-02 Vb(Abramov) -0.3780449E-02 Hb(Abramov) 0.1570187E-02 Ex_ueg -0.9903485E-03 Ec_ueg -0.2342933E-03 Delta_ex -0.1206655E-02 Delta_ec 0.3989817E-03 Delta_et -0.2578146E-02 Pxc 0.4226961E+01 Qxc -0.3024336E+01 3,+1 52 3 +1 -1.777498 -0.592097 0.406465 Rho 0.7341144E-02 |GRAD(Rho)| 0.1635658E-16 GRAD(Rho)x 0.1429191E-16 GRAD(Rho)y 0.2700902E-17 GRAD(Rho)z -0.7482244E-17 Laplacian 0.2995554E-01 (-1/4)Del**2(Rho)) -0.7488886E-02 Diamond 0.8872719E-03 Metallicity 0.6378848E+00 Ellipticity -0.1818643E+01 Gb(Abramov) 0.5788765E-02 Vb(Abramov) -0.4088644E-02 Hb(Abramov) 0.1700121E-02 Ex_ueg -0.1053748E-02 Ec_ueg -0.2490125E-03 Delta_ex -0.1449231E-02 Delta_ec 0.6609563E-03 Delta_et -0.4133512E-02 Pxc 0.4231707E+01 Qxc -0.2192627E+01 3,+1 53 3 +3 1.106784 1.116089 1.096320 Rho 0.3861109E-02 |GRAD(Rho)| 0.1330847E-14 GRAD(Rho)x -0.9125902E-15 GRAD(Rho)y 0.6713374E-15 GRAD(Rho)z -0.6983123E-15 Laplacian 0.1509364E-01 (-1/4)Del**2(Rho)) -0.3773411E-02 Diamond 0.8374623E-04 Metallicity 0.4338497E+00 Ellipticity -0.2875723E+00 Gb(Abramov) 0.2788456E-02 Vb(Abramov) -0.1803501E-02 Hb(Abramov) 0.9849547E-03 Ex_ueg -0.4473710E-03 Ec_ueg -0.9823581E-04 Delta_ex -0.4983933E-03 Delta_ec 0.8920144E-04 Delta_et -0.6074573E-03 Pxc 0.4554052E+01 Qxc -0.5587279E+01 3,+3 54 3 -1 -0.698725 1.508212 -3.099982 Rho 0.2370645E+00 |GRAD(Rho)| 0.1892538E-12 GRAD(Rho)x -0.3787714E-13 GRAD(Rho)y -0.1751241E-12 GRAD(Rho)z 0.6094143E-13 Laplacian 0.8631035E+00 (-1/4)Del**2(Rho)) -0.2157759E+00 Diamond 0.3019479E+01 Metallicity 0.7249829E+01 Ellipticity 0.1826464E-01 Gb(Abramov) 0.4045736E+00 Vb(Abramov) -0.5933714E+00 Hb(Abramov) -0.1887977E+00 Ex_ueg -0.1083612E+00 Ec_ueg -0.1423643E-01 Delta_ex -0.1040099E+00 Delta_ec 0.1925027E-01 Delta_et -0.2670288E+00 Pxc 0.7611544E+01 Qxc -0.5403037E+01 3,-1 55 3 -1 -0.445960 1.644583 1.837896 Rho 0.3805609E-01 |GRAD(Rho)| 0.1398594E-13 GRAD(Rho)x 0.5805468E-14 GRAD(Rho)y 0.8130345E-14 GRAD(Rho)z 0.9787772E-14 Laplacian 0.1484328E+00 (-1/4)Del**2(Rho)) -0.3710820E-01 Diamond 0.5208681E-01 Metallicity 0.1998897E+01 Ellipticity 0.6321271E-01 Gb(Abramov) 0.3710137E-01 Vb(Abramov) -0.3709455E-01 Hb(Abramov) 0.6824813E-05 Ex_ueg -0.9454038E-02 Ec_ueg -0.1766164E-02 Delta_ex -0.1142475E-01 Delta_ec 0.4449946E-02 Delta_et -0.4363449E-01 Pxc 0.5352865E+01 Qxc -0.2567392E+01 3,-1 56 3 -1 -0.731274 2.990438 2.165092 Rho 0.7847813E-01 |GRAD(Rho)| 0.3015071E-15 GRAD(Rho)x -0.2804238E-15 GRAD(Rho)y 0.4402877E-16 GRAD(Rho)z -0.1016389E-15 Laplacian 0.3114890E+00 (-1/4)Del**2(Rho)) -0.7787226E-01 Diamond 0.2870175E+00 Metallicity 0.3182376E+01 Ellipticity 0.1305111E-01 Gb(Abramov) 0.9321797E-01 Vb(Abramov) -0.1085637E+00 Hb(Abramov) -0.1534572E-01 Ex_ueg -0.2481513E-01 Ec_ueg -0.4040983E-02 Delta_ex -0.2866945E-01 Delta_ec 0.9061760E-02 Delta_et -0.1068491E+00 Pxc 0.6140866E+01 Qxc -0.3163784E+01 3,-1 57 3 -1 -0.909689 0.170722 -2.167253 Rho 0.7544415E-02 |GRAD(Rho)| 0.9516182E-17 GRAD(Rho)x 0.1992500E-17 GRAD(Rho)y 0.4557450E-17 GRAD(Rho)z -0.8112788E-17 Laplacian 0.2714425E-01 (-1/4)Del**2(Rho)) -0.6786063E-02 Diamond 0.1216262E-02 Metallicity 0.7367349E+00 Ellipticity 0.1445248E+01 Gb(Abramov) 0.5357297E-02 Vb(Abramov) -0.3928531E-02 Hb(Abramov) 0.1428766E-02 Ex_ueg -0.1092830E-02 Ec_ueg -0.2580007E-03 Delta_ex -0.1526336E-02 Delta_ec 0.9648588E-03 Delta_et -0.5884456E-02 Pxc 0.4235762E+01 Qxc -0.1581927E+01 3,-1 58 3 -1 -0.800021 1.888629 3.054267 Rho 0.1279804E+00 |GRAD(Rho)| 0.1666728E-15 GRAD(Rho)x -0.1207259E-15 GRAD(Rho)y -0.1037310E-15 GRAD(Rho)z 0.4944640E-16 Laplacian 0.4858380E+00 (-1/4)Del**2(Rho)) -0.1214595E+00 Diamond 0.8185650E+00 Metallicity 0.4609927E+01 Ellipticity 0.3216371E-01 Gb(Abramov) 0.1742929E+00 Vb(Abramov) -0.2271263E+00 Hb(Abramov) -0.5283340E-01 Ex_ueg -0.4763318E-01 Ec_ueg -0.7049224E-02 Delta_ex -0.5025953E-01 Delta_ec 0.1292088E-01 Delta_et -0.1680952E+00 Pxc 0.6757223E+01 Qxc -0.3889791E+01 3,-1 59 3 +1 0.399279 -1.941245 -0.745714 Rho 0.7225568E-02 |GRAD(Rho)| 0.6167258E-14 GRAD(Rho)x 0.2861987E-14 GRAD(Rho)y 0.2850782E-14 GRAD(Rho)z 0.4660166E-14 Laplacian 0.2503897E-01 (-1/4)Del**2(Rho)) -0.6259743E-02 Diamond 0.7147407E-03 Metallicity 0.7432188E+00 Ellipticity -0.2408386E+01 Gb(Abramov) 0.4948555E-02 Vb(Abramov) -0.3637367E-02 Hb(Abramov) 0.1311188E-02 Ex_ueg -0.1031686E-02 Ec_ueg -0.2439104E-03 Delta_ex -0.1200690E-02 Delta_ec 0.5411544E-03 Delta_et -0.3375208E-02 Pxc 0.4229776E+01 Qxc -0.2218757E+01 3,+1 60 3 +3 0.073631 -0.043221 2.387900 Rho 0.4129181E-02 |GRAD(Rho)| 0.3422419E-17 GRAD(Rho)x -0.2800979E-17 GRAD(Rho)y 0.1652670E-17 GRAD(Rho)z -0.1065904E-17 Laplacian 0.1679045E-01 (-1/4)Del**2(Rho)) -0.4197613E-02 Diamond 0.1460892E-03 Metallicity 0.4361716E+00 Ellipticity -0.1877769E+00 Gb(Abramov) 0.3103555E-02 Vb(Abramov) -0.2009497E-02 Hb(Abramov) 0.1094058E-02 Ex_ueg -0.4892569E-03 Ec_ueg -0.1096326E-03 Delta_ex -0.6171829E-03 Delta_ec 0.1934220E-03 Delta_et -0.1129484E-02 Pxc 0.4462697E+01 Qxc -0.3190862E+01 3,+3 61 3 +1 -0.071003 0.037307 2.842007 Rho 0.4414850E-02 |GRAD(Rho)| 0.3717385E-17 GRAD(Rho)x 0.7648732E-18 GRAD(Rho)y 0.3528347E-17 GRAD(Rho)z 0.8858253E-18 Laplacian 0.1797503E-01 (-1/4)Del**2(Rho)) -0.4493758E-02 Diamond 0.3412794E-03 Metallicity 0.4554807E+00 Ellipticity -0.2271694E+01 Gb(Abramov) 0.3336976E-02 Vb(Abramov) -0.2180193E-02 Hb(Abramov) 0.1156783E-02 Ex_ueg -0.5349004E-03 Ec_ueg -0.1218190E-03 Delta_ex -0.8580704E-03 Delta_ec 0.5399084E-03 Delta_et -0.2835126E-02 Pxc 0.4390946E+01 Qxc -0.1589289E+01 3,+1 62 3 -1 0.442399 -0.523201 0.387626 Rho 0.1613492E+00 |GRAD(Rho)| 0.1643599E-15 GRAD(Rho)x 0.8326673E-16 GRAD(Rho)y 0.1092876E-15 GRAD(Rho)z 0.9020562E-16 Laplacian 0.3922061E+00 (-1/4)Del**2(Rho)) -0.9805152E-01 Diamond 0.8825038E+00 Metallicity 0.8401884E+01 Ellipticity 0.1660563E-01 Gb(Abramov) 0.2026706E+00 Vb(Abramov) -0.3072897E+00 Hb(Abramov) -0.1046191E+00 Ex_ueg -0.6487450E-01 Ec_ueg -0.9173939E-02 Delta_ex -0.4301989E-01 Delta_ec 0.1001157E-01 Delta_et -0.1351873E+00 Pxc 0.7071608E+01 Qxc -0.4297017E+01 3,-1 63 3 +1 -0.498469 -0.616248 1.574163 Rho 0.9308902E-02 |GRAD(Rho)| 0.1007957E-16 GRAD(Rho)x -0.8365460E-17 GRAD(Rho)y 0.1592776E-17 GRAD(Rho)z 0.5392582E-17 Laplacian 0.3694760E-01 (-1/4)Del**2(Rho)) -0.9236900E-02 Diamond 0.1099235E-02 Metallicity 0.7682885E+00 Ellipticity -0.1452772E+01 Gb(Abramov) 0.7340701E-02 Vb(Abramov) -0.5444501E-02 Hb(Abramov) 0.1896199E-02 Ex_ueg -0.1446271E-02 Ec_ueg -0.3368089E-03 Delta_ex -0.1721284E-02 Delta_ec 0.5182403E-03 Delta_et -0.3616159E-02 Pxc 0.4294041E+01 Qxc -0.3321402E+01 3,+1 64 3 +1 1.422528 -0.542862 -0.698269 Rho 0.1123955E-01 |GRAD(Rho)| 0.1056012E-16 GRAD(Rho)x -0.5079286E-17 GRAD(Rho)y 0.9242546E-17 GRAD(Rho)z -0.5407247E-18 Laplacian 0.4325933E-01 (-1/4)Del**2(Rho)) -0.1081483E-01 Diamond 0.1705014E-02 Metallicity 0.8983551E+00 Ellipticity -0.1627731E+01 Gb(Abramov) 0.8829148E-02 Vb(Abramov) -0.6843464E-02 Hb(Abramov) 0.1985684E-02 Ex_ueg -0.1859446E-02 Ec_ueg -0.4245786E-03 Delta_ex -0.2128035E-02 Delta_ec 0.6292816E-03 Delta_et -0.4589547E-02 Pxc 0.4379508E+01 Qxc -0.3381690E+01 3,+1 65 3 +1 -0.937555 1.396514 2.182319 Rho 0.2854618E-01 |GRAD(Rho)| 0.2134678E-16 GRAD(Rho)x -0.8113639E-17 GRAD(Rho)y 0.9760377E-17 GRAD(Rho)z 0.1716359E-16 Laplacian 0.1124205E+00 (-1/4)Del**2(Rho)) -0.2810512E-01 Diamond 0.1532856E-01 Metallicity 0.1634360E+01 Ellipticity -0.2459615E+01 Gb(Abramov) 0.2639239E-01 Vb(Abramov) -0.2467967E-01 Hb(Abramov) 0.1712724E-02 Ex_ueg -0.6443410E-02 Ec_ueg -0.1268864E-02 Delta_ex -0.7033877E-02 Delta_ec 0.1530402E-02 Delta_et -0.1399907E-01 Pxc 0.5078093E+01 Qxc -0.4596098E+01 3,+1 66 3 +1 1.438055 1.011247 -2.121285 Rho 0.3016731E-01 |GRAD(Rho)| 0.3422840E-16 GRAD(Rho)x 0.3025436E-16 GRAD(Rho)y -0.1291998E-16 GRAD(Rho)z 0.9451529E-17 Laplacian 0.1215985E+00 (-1/4)Del**2(Rho)) -0.3039963E-01 Diamond 0.2025407E-01 Metallicity 0.1656708E+01 Ellipticity -0.4181645E+01 Gb(Abramov) 0.2866031E-01 Vb(Abramov) -0.2692098E-01 Hb(Abramov) 0.1739327E-02 Ex_ueg -0.6935864E-02 Ec_ueg -0.1352241E-02 Delta_ex -0.7924946E-02 Delta_ec 0.2010930E-02 Delta_et -0.1857628E-01 Pxc 0.5129164E+01 Qxc -0.3940937E+01 3,+1 67 3 -1 1.851813 0.707003 -1.643938 Rho 0.4044751E-01 |GRAD(Rho)| 0.9402273E-16 GRAD(Rho)x 0.8117943E-16 GRAD(Rho)y -0.2837433E-16 GRAD(Rho)z -0.3801410E-16 Laplacian 0.1626189E+00 (-1/4)Del**2(Rho)) -0.4065473E-01 Diamond 0.6143366E-01 Metallicity 0.2019584E+01 Ellipticity 0.6597333E-01 Gb(Abramov) 0.4078742E-01 Vb(Abramov) -0.4092011E-01 Hb(Abramov) -0.1326942E-03 Ex_ueg -0.1025433E-01 Ec_ueg -0.1894085E-02 Delta_ex -0.1267448E-01 Delta_ec 0.4816081E-02 Delta_et -0.4800274E-01 Pxc 0.5413873E+01 Qxc -0.2631699E+01 3,-1 68 3 +1 2.212336 1.534630 -1.023991 Rho 0.2073685E-01 |GRAD(Rho)| 0.1815002E-16 GRAD(Rho)x 0.9125225E-17 GRAD(Rho)y 0.1388966E-16 GRAD(Rho)z 0.7295951E-17 Laplacian 0.7448934E-01 (-1/4)Del**2(Rho)) -0.1862233E-01 Diamond 0.6594026E-02 Metallicity 0.1447961E+01 Ellipticity -0.2377985E+01 Gb(Abramov) 0.1690896E-01 Vb(Abramov) -0.1519558E-01 Hb(Abramov) 0.1713375E-02 Ex_ueg -0.4207674E-02 Ec_ueg -0.8765644E-03 Delta_ex -0.4277668E-02 Delta_ec 0.1030357E-02 Delta_et -0.8765175E-02 Pxc 0.4800188E+01 Qxc -0.4151635E+01 3,+1 69 3 -1 0.752037 1.636222 -3.019850 Rho 0.9888161E-01 |GRAD(Rho)| 0.8999162E-16 GRAD(Rho)x 0.3846885E-16 GRAD(Rho)y 0.6497082E-16 GRAD(Rho)z 0.4896359E-16 Laplacian 0.3759539E+00 (-1/4)Del**2(Rho)) -0.9398847E-01 Diamond 0.4667403E+00 Metallicity 0.3875590E+01 Ellipticity 0.3063409E-01 Gb(Abramov) 0.1233691E+00 Vb(Abramov) -0.1527497E+00 Hb(Abramov) -0.2938064E-01 Ex_ueg -0.3377063E-01 Ec_ueg -0.5257354E-02 Delta_ex -0.3663676E-01 Delta_ec 0.1067869E-01 Delta_et -0.1325571E+00 Pxc 0.6423502E+01 Qxc -0.3430828E+01 3,-1 70 3 -1 1.649335 1.921750 -0.514841 Rho 0.3565882E-01 |GRAD(Rho)| 0.9348391E-16 GRAD(Rho)x -0.3197009E-16 GRAD(Rho)y -0.7538720E-16 GRAD(Rho)z -0.4509905E-16 Laplacian 0.1426498E+00 (-1/4)Del**2(Rho)) -0.3566245E-01 Diamond 0.4565454E-01 Metallicity 0.1866180E+01 Ellipticity 0.1215021E+00 Gb(Abramov) 0.3486706E-01 Vb(Abramov) -0.3407167E-01 Hb(Abramov) 0.7953912E-03 Ex_ueg -0.8668440E-02 Ec_ueg -0.1639022E-02 Delta_ex -0.1079422E-01 Delta_ec 0.4258327E-02 Delta_et -0.4102068E-01 Pxc 0.5288787E+01 Qxc -0.2534851E+01 3,-1 71 3 -1 2.009085 0.540938 2.739958 Rho 0.8130528E-01 |GRAD(Rho)| 0.2100080E-15 GRAD(Rho)x -0.2041925E-15 GRAD(Rho)y -0.3320030E-16 GRAD(Rho)z -0.3614544E-16 Laplacian 0.3398167E+00 (-1/4)Del**2(Rho)) -0.8495417E-01 Diamond 0.3307556E+00 Metallicity 0.3094328E+01 Ellipticity 0.2861186E-01 Gb(Abramov) 0.1004488E+00 Vb(Abramov) -0.1159434E+00 Hb(Abramov) -0.1549462E-01 Ex_ueg -0.2601418E-01 Ec_ueg -0.4207282E-02 Delta_ex -0.3161658E-01 Delta_ec 0.9971292E-02 Delta_et -0.1186374E+00 Pxc 0.6183131E+01 Qxc -0.3170761E+01 3,-1 72 3 -1 2.152684 0.832206 -2.901742 Rho 0.1693053E+00 |GRAD(Rho)| 0.5105427E-15 GRAD(Rho)x 0.3464839E-15 GRAD(Rho)y -0.3282016E-15 GRAD(Rho)z 0.1813464E-15 Laplacian 0.6315204E+00 (-1/4)Del**2(Rho)) -0.1578801E+00 Diamond 0.1485251E+01 Metallicity 0.5653840E+01 Ellipticity 0.6037472E-01 Gb(Abramov) 0.2540249E+00 Vb(Abramov) -0.3501696E+00 Hb(Abramov) -0.9614477E-01 Ex_ueg -0.6917448E-01 Ec_ueg -0.9690580E-02 Delta_ex -0.6992856E-01 Delta_ec 0.1561818E-01 Delta_et -0.2113793E+00 Pxc 0.7138322E+01 Qxc -0.4477382E+01 3,-1 73 3 +1 1.783155 1.811782 1.831734 Rho 0.1121169E-01 |GRAD(Rho)| 0.1502916E-16 GRAD(Rho)x 0.2112800E-17 GRAD(Rho)y 0.8028058E-17 GRAD(Rho)z -0.1252845E-16 Laplacian 0.5423882E-01 (-1/4)Del**2(Rho)) -0.1355970E-01 Diamond 0.2013606E-02 Metallicity 0.7135449E+00 Ellipticity -0.1286256E+01 Gb(Abramov) 0.1065238E-01 Vb(Abramov) -0.7745054E-02 Hb(Abramov) 0.2907325E-02 Ex_ueg -0.1853303E-02 Ec_ueg -0.4233012E-03 Delta_ex -0.2629451E-02 Delta_ec 0.7229592E-03 Delta_et -0.5316294E-02 Pxc 0.4378214E+01 Qxc -0.3637066E+01 3,+1 74 3 -1 1.528960 -3.077457 -0.661885 Rho 0.2358727E+00 |GRAD(Rho)| 0.2537287E-15 GRAD(Rho)x 0.1222980E-15 GRAD(Rho)y 0.2032337E-15 GRAD(Rho)z 0.9009720E-16 Laplacian 0.8727674E+00 (-1/4)Del**2(Rho)) -0.2181918E+00 Diamond 0.3019683E+01 Metallicity 0.7109583E+01 Ellipticity 0.1755758E-01 Gb(Abramov) 0.4040034E+00 Vb(Abramov) -0.5898149E+00 Hb(Abramov) -0.1858115E+00 Ex_ueg -0.1076354E+00 Ec_ueg -0.1415427E-01 Delta_ex -0.1049540E+00 Delta_ec 0.1934736E-01 Delta_et -0.2676884E+00 Pxc 0.7604449E+01 Qxc -0.5424719E+01 3,-1 75 3 -1 1.907304 -0.528503 1.625970 Rho 0.3462365E-01 |GRAD(Rho)| 0.8799648E-15 GRAD(Rho)x -0.3503874E-15 GRAD(Rho)y -0.3737815E-15 GRAD(Rho)z -0.7154398E-15 Laplacian 0.1371731E+00 (-1/4)Del**2(Rho)) -0.3429328E-01 Diamond 0.4225620E-01 Metallicity 0.1847703E+01 Ellipticity 0.1126954E+00 Gb(Abramov) 0.3342282E-01 Vb(Abramov) -0.3255236E-01 Hb(Abramov) 0.8704593E-03 Ex_ueg -0.8334550E-02 Ec_ueg -0.1584474E-02 Delta_ex -0.1031059E-01 Delta_ec 0.4105363E-02 Delta_et -0.3922973E-01 Pxc 0.5260135E+01 Qxc -0.2511493E+01 3,-1 76 3 -1 -3.753255 -1.421238 1.141007 Rho 0.3320197E+00 |GRAD(Rho)| 0.5703942E-12 GRAD(Rho)x 0.3602747E-12 GRAD(Rho)y 0.2762932E-12 GRAD(Rho)z -0.3452735E-12 Laplacian -0.1735218E+01 (-1/4)Del**2(Rho)) 0.4338044E+00 Diamond 0.6205166E+01 Metallicity -0.6322162E+01 Ellipticity 0.3210000E-02 Gb(Abramov) 0.1678940E+00 Vb(Abramov) -0.7695924E+00 Hb(Abramov) -0.6016984E+00 Ex_ueg -0.1697997E+00 Ec_ueg -0.2103296E-01 Delta_ex 0.1757758E+00 Delta_ec 0.5972008E-01 Delta_et -0.1442299E+01 Pxc 0.8073027E+01 Qxc 0.2943329E+01 3,-1 77 3 -1 -3.048494 3.409423 0.148845 Rho 0.2376783E+00 |GRAD(Rho)| 0.1679976E-12 GRAD(Rho)x 0.1022382E-12 GRAD(Rho)y -0.1311122E-12 GRAD(Rho)z 0.2408661E-13 Laplacian 0.8616827E+00 (-1/4)Del**2(Rho)) -0.2154207E+00 Diamond 0.3010809E+01 Metallicity 0.7293145E+01 Ellipticity 0.3266161E-02 Gb(Abramov) 0.4054629E+00 Vb(Abramov) -0.5955050E+00 Hb(Abramov) -0.1900422E+00 Ex_ueg -0.1087354E+00 Ec_ueg -0.1427877E-01 Delta_ex -0.1038381E+00 Delta_ec 0.1907790E-01 Delta_et -0.2641182E+00 Pxc 0.7615183E+01 Qxc -0.5442847E+01 3,-1 78 3 -1 -2.007699 -0.989449 0.015429 Rho 0.8465849E-02 |GRAD(Rho)| 0.1208799E-16 GRAD(Rho)x 0.6775123E-17 GRAD(Rho)y 0.3259147E-17 GRAD(Rho)z -0.9465469E-17 Laplacian 0.3425472E-01 (-1/4)Del**2(Rho)) -0.8563680E-02 Diamond 0.2090877E-02 Metallicity 0.7074194E+00 Ellipticity 0.3691491E+00 Gb(Abramov) 0.6718805E-02 Vb(Abramov) -0.4873931E-02 Hb(Abramov) 0.1844874E-02 Ex_ueg -0.1274322E-02 Ec_ueg -0.2989818E-03 Delta_ex -0.2107889E-02 Delta_ec 0.1462587E-02 Delta_et -0.9155906E-02 Pxc 0.4262204E+01 Qxc -0.1441206E+01 3,-1 79 3 +1 0.906657 2.293239 -1.541644 Rho 0.2270272E-01 |GRAD(Rho)| 0.9359692E-14 GRAD(Rho)x -0.5871424E-14 GRAD(Rho)y -0.1809190E-14 GRAD(Rho)z -0.7060952E-14 Laplacian 0.8404288E-01 (-1/4)Del**2(Rho)) -0.2101072E-01 Diamond 0.7378388E-02 Metallicity 0.1492481E+01 Ellipticity -0.1855362E+01 Gb(Abramov) 0.1923350E-01 Vb(Abramov) -0.1745627E-01 Hb(Abramov) 0.1777224E-02 Ex_ueg -0.4747762E-02 Ec_ueg -0.9737600E-03 Delta_ex -0.4816937E-02 Delta_ec 0.9304445E-03 Delta_et -0.8167410E-02 Pxc 0.4875700E+01 Qxc -0.5177028E+01 3,+1 80 3 -1 -0.155161 2.858646 -3.180916 Rho 0.2337525E+00 |GRAD(Rho)| 0.2045320E-13 GRAD(Rho)x -0.4922621E-15 GRAD(Rho)y -0.1716785E-13 GRAD(Rho)z 0.1110657E-13 Laplacian 0.8417987E+00 (-1/4)Del**2(Rho)) -0.2104497E+00 Diamond 0.2902643E+01 Metallicity 0.7261036E+01 Ellipticity 0.2940932E-01 Gb(Abramov) 0.3949802E+00 Vb(Abramov) -0.5795108E+00 Hb(Abramov) -0.1845305E+00 Ex_ueg -0.1063473E+00 Ec_ueg -0.1400831E-01 Delta_ex -0.1011110E+00 Delta_ec 0.1892289E-01 Delta_et -0.2626316E+00 Pxc 0.7591734E+01 Qxc -0.5343316E+01 3,-1 81 3 +1 0.985293 -2.109637 1.493861 Rho 0.2938375E-01 |GRAD(Rho)| 0.8006110E-15 GRAD(Rho)x -0.2146309E-15 GRAD(Rho)y -0.3121904E-15 GRAD(Rho)z 0.7053004E-15 Laplacian 0.1176759E+00 (-1/4)Del**2(Rho)) -0.2941897E-01 Diamond 0.1829811E-01 Metallicity 0.1638467E+01 Ellipticity -0.3422420E+01 Gb(Abramov) 0.2764631E-01 Vb(Abramov) -0.2587366E-01 Hb(Abramov) 0.1772654E-02 Ex_ueg -0.6696707E-02 Ec_ueg -0.1311864E-02 Delta_ex -0.7561907E-02 Delta_ec 0.1851651E-02 Delta_et -0.1701005E-01 Pxc 0.5104726E+01 Qxc -0.4083873E+01 3,+1 82 3 -1 1.132183 -1.853236 3.270074 Rho 0.1924582E+00 |GRAD(Rho)| 0.9190081E-13 GRAD(Rho)x -0.6820128E-13 GRAD(Rho)y -0.5187127E-13 GRAD(Rho)z -0.3322223E-13 Laplacian 0.7064967E+00 (-1/4)Del**2(Rho)) -0.1766242E+00 Diamond 0.1943158E+01 Metallicity 0.6257446E+01 Ellipticity 0.5591975E-01 Gb(Abramov) 0.3019522E+00 Vb(Abramov) -0.4272801E+00 Hb(Abramov) -0.1253280E+00 Ex_ueg -0.8206670E-01 Ec_ueg -0.1121491E-01 Delta_ex -0.8083000E-01 Delta_ec 0.1695769E-01 Delta_et -0.2328573E+00 Pxc 0.7317642E+01 Qxc -0.4766570E+01 3,-1 83 3 +1 1.528271 -1.054677 2.215506 Rho 0.1936264E-01 |GRAD(Rho)| 0.2192051E-13 GRAD(Rho)x 0.1445297E-13 GRAD(Rho)y 0.2636413E-14 GRAD(Rho)z 0.1626867E-13 Laplacian 0.6775507E-01 (-1/4)Del**2(Rho)) -0.1693877E-01 Diamond 0.5329185E-02 Metallicity 0.1419970E+01 Ellipticity -0.2259923E+01 Gb(Abramov) 0.1530127E-01 Vb(Abramov) -0.1366377E-01 Hb(Abramov) 0.1637499E-02 Ex_ueg -0.3840060E-02 Ec_ueg -0.8093015E-03 Delta_ex -0.3799816E-02 Delta_ec 0.9024819E-03 Delta_et -0.7571340E-02 Pxc 0.4744906E+01 Qxc -0.4210407E+01 3,+1 84 3 -1 0.702638 -1.660360 1.873534 Rho 0.3762203E-01 |GRAD(Rho)| 0.1785032E-16 GRAD(Rho)x -0.1684717E-16 GRAD(Rho)y -0.4299327E-17 GRAD(Rho)z 0.4040135E-17 Laplacian 0.1505532E+00 (-1/4)Del**2(Rho)) -0.3763831E-01 Diamond 0.5142559E-01 Metallicity 0.1933422E+01 Ellipticity 0.9251819E-01 Gb(Abramov) 0.3722066E-01 Vb(Abramov) -0.3680302E-01 Hb(Abramov) 0.4176447E-03 Ex_ueg -0.9310535E-02 Ec_ueg -0.1743060E-02 Delta_ex -0.1151824E-01 Delta_ec 0.4447753E-02 Delta_et -0.4347232E-01 Pxc 0.5341488E+01 Qxc -0.2589677E+01 3,-1 85 3 -1 2.729826 2.025844 0.573441 Rho 0.9587828E-01 |GRAD(Rho)| 0.1923371E-15 GRAD(Rho)x 0.1819596E-16 GRAD(Rho)y -0.1883293E-15 GRAD(Rho)z 0.3456233E-16 Laplacian 0.4083894E+00 (-1/4)Del**2(Rho)) -0.1020974E+00 Diamond 0.4838903E+00 Metallicity 0.3389006E+01 Ellipticity 0.2539757E-01 Gb(Abramov) 0.1257330E+00 Vb(Abramov) -0.1493686E+00 Hb(Abramov) -0.2363565E-01 Ex_ueg -0.3240997E-01 Ec_ueg -0.5076056E-02 Delta_ex -0.3943190E-01 Delta_ec 0.1152972E-01 Delta_et -0.1420566E+00 Pxc 0.6384873E+01 Qxc -0.3420021E+01 3,-1 86 3 -1 3.014866 2.234097 -0.740128 Rho 0.9058188E-01 |GRAD(Rho)| 0.2670954E-12 GRAD(Rho)x -0.2011484E-12 GRAD(Rho)y 0.1302826E-12 GRAD(Rho)z 0.1179224E-12 Laplacian 0.3530257E+00 (-1/4)Del**2(Rho)) -0.8825643E-01 Diamond 0.3913843E+00 Metallicity 0.3566227E+01 Ellipticity 0.1769248E-01 Gb(Abramov) 0.1112947E+00 Vb(Abramov) -0.1343330E+00 Hb(Abramov) -0.2303827E-01 Ex_ueg -0.3004509E-01 Ec_ueg -0.4758159E-02 Delta_ex -0.3365924E-01 Delta_ec 0.1011891E-01 Delta_et -0.1232431E+00 Pxc 0.6314435E+01 Qxc -0.3326371E+01 3,-1 87 3 -1 -2.851406 -0.534471 1.676525 Rho 0.1418148E+00 |GRAD(Rho)| 0.6060428E-13 GRAD(Rho)x 0.2249970E-13 GRAD(Rho)y 0.3342854E-13 GRAD(Rho)z 0.4526781E-13 Laplacian 0.5356302E+00 (-1/4)Del**2(Rho)) -0.1339075E+00 Diamond 0.1030966E+01 Metallicity 0.4961550E+01 Ellipticity 0.1460564E+00 Gb(Abramov) 0.2000032E+00 Vb(Abramov) -0.2660988E+00 Hb(Abramov) -0.6609564E-01 Ex_ueg -0.5461942E-01 Ec_ueg -0.7921619E-02 Delta_ex -0.5691114E-01 Delta_ec 0.1409106E-01 Delta_et -0.1867336E+00 Pxc 0.6894982E+01 Qxc -0.4038813E+01 3,-1 88 3 -1 -0.497057 0.400343 0.420829 Rho 0.1670976E+00 |GRAD(Rho)| 0.1133693E-12 GRAD(Rho)x 0.1263052E-13 GRAD(Rho)y 0.7464862E-13 GRAD(Rho)z 0.8438389E-13 Laplacian 0.4192183E+00 (-1/4)Del**2(Rho)) -0.1048046E+00 Diamond 0.9863612E+00 Metallicity 0.8332777E+01 Ellipticity 0.5711316E-02 Gb(Abramov) 0.2154219E+00 Vb(Abramov) -0.3260392E+00 Hb(Abramov) -0.1106173E+00 Ex_ueg -0.6797437E-01 Ec_ueg -0.9546842E-02 Delta_ex -0.4640521E-01 Delta_ec 0.1064661E-01 Delta_et -0.1445198E+00 Pxc 0.7120090E+01 Qxc -0.4358685E+01 3,-1 89 3 -1 -1.884246 2.660472 -0.452885 Rho 0.1450354E+00 |GRAD(Rho)| 0.1140290E-11 GRAD(Rho)x -0.6071056E-12 GRAD(Rho)y 0.1403884E-12 GRAD(Rho)z 0.9549735E-12 Laplacian 0.6121852E+00 (-1/4)Del**2(Rho)) -0.1530463E+00 Diamond 0.1169265E+01 Metallicity 0.4506646E+01 Ellipticity 0.2189749E-01 Gb(Abramov) 0.2169851E+00 Vb(Abramov) -0.2809240E+00 Hb(Abramov) -0.6393883E-01 Ex_ueg -0.5627950E-01 Ec_ueg -0.8126467E-02 Delta_ex -0.6497141E-01 Delta_ec 0.1524983E-01 Delta_et -0.2011318E+00 Pxc 0.6925458E+01 Qxc -0.4260466E+01 3,-1 90 3 -1 0.179638 -2.119554 -0.978120 Rho 0.7442094E-02 |GRAD(Rho)| 0.6477990E-15 GRAD(Rho)x -0.1091913E-15 GRAD(Rho)y 0.5950917E-15 GRAD(Rho)z 0.2314880E-15 Laplacian 0.2725133E-01 (-1/4)Del**2(Rho)) -0.6812832E-02 Diamond 0.1248006E-02 Metallicity 0.7173273E+00 Ellipticity 0.1120777E+01 Gb(Abramov) 0.5356393E-02 Vb(Abramov) -0.3899954E-02 Hb(Abramov) 0.1456439E-02 Ex_ueg -0.1073112E-02 Ec_ueg -0.2534739E-03 Delta_ex -0.1555135E-02 Delta_ec 0.1016660E-02 Delta_et -0.6158832E-02 Pxc 0.4233621E+01 Qxc -0.1529652E+01 3,-1 91 3 -1 -0.402555 -1.807409 2.847297 Rho 0.1426069E+00 |GRAD(Rho)| 0.4770991E-15 GRAD(Rho)x 0.4355376E-15 GRAD(Rho)y -0.1891933E-15 GRAD(Rho)z -0.4622259E-16 Laplacian 0.6038273E+00 (-1/4)Del**2(Rho)) -0.1509568E+00 Diamond 0.1133439E+01 Metallicity 0.4442233E+01 Ellipticity 0.1853906E-01 Gb(Abramov) 0.2124021E+00 Vb(Abramov) -0.2738474E+00 Hb(Abramov) -0.6144528E-01 Ex_ueg -0.5502657E-01 Ec_ueg -0.7971941E-02 Delta_ex -0.6385408E-01 Delta_ec 0.1516756E-01 Delta_et -0.1997130E+00 Pxc 0.6902530E+01 Qxc -0.4209910E+01 3,-1 92 3 -1 0.405371 0.454872 -0.526025 Rho 0.1600993E+00 |GRAD(Rho)| 0.4366789E-12 GRAD(Rho)x -0.2420546E-12 GRAD(Rho)y -0.2893553E-12 GRAD(Rho)z 0.2199352E-12 Laplacian 0.3883094E+00 (-1/4)Del**2(Rho)) -0.9707736E-01 Diamond 0.8665471E+00 Metallicity 0.8376917E+01 Ellipticity 0.9926042E-02 Gb(Abramov) 0.2002531E+00 Vb(Abramov) -0.3034288E+00 Hb(Abramov) -0.1031757E+00 Ex_ueg -0.6420530E-01 Ec_ueg -0.9093117E-02 Delta_ex -0.4251931E-01 Delta_ec 0.9946670E-02 Delta_et -0.1342095E+00 Pxc 0.7060869E+01 Qxc -0.4274728E+01 3,-1 93 3 +1 0.517856 1.770315 0.549976 Rho 0.6729388E-02 |GRAD(Rho)| 0.1086932E-16 GRAD(Rho)x 0.9023487E-18 GRAD(Rho)y -0.8515154E-17 GRAD(Rho)z -0.6694782E-17 Laplacian 0.2623912E-01 (-1/4)Del**2(Rho)) -0.6559781E-02 Diamond 0.5061825E-03 Metallicity 0.6299263E+00 Ellipticity -0.1361700E+01 Gb(Abramov) 0.5061884E-02 Vb(Abramov) -0.3563987E-02 Hb(Abramov) 0.1497897E-02 Ex_ueg -0.9383232E-03 Ec_ueg -0.2220781E-03 Delta_ex -0.1129352E-02 Delta_ec 0.3728297E-03 Delta_et -0.2388222E-02 Pxc 0.4225195E+01 Qxc -0.3029136E+01 3,+1 94 3 -1 0.390155 1.550203 -1.774080 Rho 0.6496634E-01 |GRAD(Rho)| 0.2576159E-15 GRAD(Rho)x -0.4509858E-16 GRAD(Rho)y 0.1622356E-15 GRAD(Rho)z -0.1949658E-15 Laplacian 0.2411163E+00 (-1/4)Del**2(Rho)) -0.6027907E-01 Diamond 0.1723294E+00 Metallicity 0.3000549E+01 Ellipticity 0.2134431E-01 Gb(Abramov) 0.7033109E-01 Vb(Abramov) -0.8038311E-01 Hb(Abramov) -0.1005202E-01 Ex_ueg -0.1928870E-01 Ec_ueg -0.3257490E-02 Delta_ex -0.2114705E-01 Delta_ec 0.7052574E-02 Delta_et -0.7944688E-01 Pxc 0.5921339E+01 Qxc -0.2998486E+01 3,-1 95 3 -1 2.936260 0.652726 1.720915 Rho 0.1704705E+00 |GRAD(Rho)| 0.1675164E-15 GRAD(Rho)x 0.1301720E-16 GRAD(Rho)y -0.1410547E-15 GRAD(Rho)z 0.8941957E-16 Laplacian 0.6984886E+00 (-1/4)Del**2(Rho)) -0.1746222E+00 Diamond 0.1626343E+01 Metallicity 0.5170541E+01 Ellipticity 0.2121711E-01 Gb(Abramov) 0.2668966E+00 Vb(Abramov) -0.3591711E+00 Hb(Abramov) -0.9227446E-01 Ex_ueg -0.6980997E-01 Ec_ueg -0.9766556E-02 Delta_ex -0.7722457E-01 Delta_ec 0.1679408E-01 Delta_et -0.2262392E+00 Pxc 0.7147860E+01 Qxc -0.4598322E+01 3,-1 96 3 -1 3.231564 1.090058 -1.825545 Rho 0.1841508E+00 |GRAD(Rho)| 0.2395736E-14 GRAD(Rho)x -0.7390735E-15 GRAD(Rho)y -0.1516148E-14 GRAD(Rho)z -0.1701357E-14 Laplacian 0.6820042E+00 (-1/4)Del**2(Rho)) -0.1705010E+00 Diamond 0.1775603E+01 Metallicity 0.6022577E+01 Ellipticity 0.5903478E-01 Gb(Abramov) 0.2848100E+00 Vb(Abramov) -0.3991189E+00 Hb(Abramov) -0.1143089E+00 Ex_ueg -0.7737785E-01 Ec_ueg -0.1066445E-01 Delta_ex -0.7713717E-01 Delta_ec 0.1651777E-01 Delta_et -0.2256912E+00 Pxc 0.7255684E+01 Qxc -0.4669951E+01 3,-1 97 3 -1 -2.959476 0.839726 1.882141 Rho 0.1023544E+00 |GRAD(Rho)| 0.1175784E-15 GRAD(Rho)x 0.2659683E-17 GRAD(Rho)y -0.7476929E-16 GRAD(Rho)z 0.9070368E-16 Laplacian 0.3780511E+00 (-1/4)Del**2(Rho)) -0.9451279E-01 Diamond 0.4863030E+00 Metallicity 0.4082321E+01 Ellipticity 0.1067715E-01 Gb(Abramov) 0.1273138E+00 Vb(Abramov) -0.1601148E+00 Hb(Abramov) -0.3280099E-01 Ex_ueg -0.3536123E-01 Ec_ueg -0.5467896E-02 Delta_ex -0.3708783E-01 Delta_ec 0.1056854E-01 Delta_et -0.1319890E+00 Pxc 0.6467064E+01 Qxc -0.3509266E+01 3,-1 98 3 -1 -0.810308 2.336853 -1.883433 Rho 0.1191258E+00 |GRAD(Rho)| 0.2749127E-15 GRAD(Rho)x -0.7182839E-16 GRAD(Rho)y -0.4545179E-16 GRAD(Rho)z 0.2614418E-15 Laplacian 0.5033393E+00 (-1/4)Del**2(Rho)) -0.1258348E+00 Diamond 0.7738659E+00 Metallicity 0.3948470E+01 Ellipticity 0.2343319E-01 Gb(Abramov) 0.1666991E+00 Vb(Abramov) -0.2075633E+00 Hb(Abramov) -0.4086423E-01 Ex_ueg -0.4329053E-01 Ec_ueg -0.6497535E-02 Delta_ex -0.5112928E-01 Delta_ec 0.1351283E-01 Delta_et -0.1734832E+00 Pxc 0.6662609E+01 Qxc -0.3783757E+01 3,-1 99 3 -1 0.682375 1.713060 2.912425 Rho 0.1852623E+00 |GRAD(Rho)| 0.5739016E-14 GRAD(Rho)x -0.5434238E-14 GRAD(Rho)y 0.7747709E-15 GRAD(Rho)z 0.1674842E-14 Laplacian 0.7603539E+00 (-1/4)Del**2(Rho)) -0.1900885E+00 Diamond 0.1947384E+01 Metallicity 0.5456438E+01 Ellipticity 0.3624347E-01 Gb(Abramov) 0.2995933E+00 Vb(Abramov) -0.4090981E+00 Hb(Abramov) -0.1095048E+00 Ex_ueg -0.7800118E-01 Ec_ueg -0.1073787E-01 Delta_ex -0.8577942E-01 Delta_ec 0.1776111E-01 Delta_et -0.2409001E+00 Pxc 0.7264122E+01 Qxc -0.4829621E+01 3,-1 100 3 -1 2.823746 -2.033734 0.716665 Rho 0.4497221E-01 |GRAD(Rho)| 0.1766352E-15 GRAD(Rho)x -0.9108950E-16 GRAD(Rho)y -0.1003186E-15 GRAD(Rho)z -0.1133089E-15 Laplacian 0.1764956E+00 (-1/4)Del**2(Rho)) -0.4412390E-01 Diamond 0.8046981E-01 Metallicity 0.2220511E+01 Ellipticity 0.4835575E-01 Gb(Abramov) 0.4574554E-01 Vb(Abramov) -0.4736717E-01 Hb(Abramov) -0.1621633E-02 Ex_ueg -0.1181165E-01 Ec_ueg -0.2138901E-02 Delta_ex -0.1429585E-01 Delta_ec 0.5529223E-02 Delta_et -0.5675337E-01 Pxc 0.5522300E+01 Qxc -0.2585508E+01 3,-1 101 3 -1 3.507882 0.117365 3.005606 Rho 0.2355876E+00 |GRAD(Rho)| 0.5607687E-14 GRAD(Rho)x -0.2508031E-14 GRAD(Rho)y 0.4345618E-15 GRAD(Rho)z -0.4996708E-14 Laplacian 0.8393796E+00 (-1/4)Del**2(Rho)) -0.2098449E+00 Diamond 0.2914115E+01 Metallicity 0.7377491E+01 Ellipticity 0.6675384E-02 Gb(Abramov) 0.3979181E+00 Vb(Abramov) -0.5859913E+00 Hb(Abramov) -0.1880732E+00 Ex_ueg -0.1074620E+00 Ec_ueg -0.1413463E-01 Delta_ex -0.1009845E+00 Delta_ec 0.1875193E-01 Delta_et -0.2600345E+00 Pxc 0.7602746E+01 Qxc -0.5385286E+01 3,-1 102 3 -1 -2.926796 2.124554 0.918101 Rho 0.1653620E+00 |GRAD(Rho)| 0.2344974E-15 GRAD(Rho)x 0.1196959E-15 GRAD(Rho)y -0.1990053E-15 GRAD(Rho)z -0.3253962E-16 Laplacian 0.6247581E+00 (-1/4)Del**2(Rho)) -0.1561895E+00 Diamond 0.1423386E+01 Metallicity 0.5494913E+01 Ellipticity 0.6201592E-01 Gb(Abramov) 0.2471676E+00 Vb(Abramov) -0.3381457E+00 Hb(Abramov) -0.9097812E-01 Ex_ueg -0.6703465E-01 Ec_ueg -0.9434048E-02 Delta_ex -0.6873145E-01 Delta_ec 0.1546712E-01 Delta_et -0.2085353E+00 Pxc 0.7105608E+01 Qxc -0.4443714E+01 3,-1 103 3 -1 -0.520020 -0.555078 -0.610775 Rho 0.2111326E+00 |GRAD(Rho)| 0.6316014E-15 GRAD(Rho)x 0.2775558E-15 GRAD(Rho)y 0.4198031E-15 GRAD(Rho)z 0.3816392E-15 Laplacian 0.6140383E+00 (-1/4)Del**2(Rho)) -0.1535096E+00 Diamond 0.1781867E+01 Metallicity 0.8401238E+01 Ellipticity 0.2653973E-02 Gb(Abramov) 0.3172848E+00 Vb(Abramov) -0.4810600E+00 Hb(Abramov) -0.1637752E+00 Ex_ueg -0.9285220E-01 Ec_ueg -0.1246647E-01 Delta_ex -0.7126172E-01 Delta_ec 0.1317793E-01 Delta_et -0.1780023E+00 Pxc 0.7448157E+01 Qxc -0.5407657E+01 3,-1 104 3 -1 0.716125 2.810458 -2.012214 Rho 0.3557397E-01 |GRAD(Rho)| 0.1665275E-15 GRAD(Rho)x 0.2355239E-16 GRAD(Rho)y 0.1496158E-15 GRAD(Rho)z 0.6922292E-16 Laplacian 0.1367804E+00 (-1/4)Del**2(Rho)) -0.3419509E-01 Diamond 0.4579568E-01 Metallicity 0.1938548E+01 Ellipticity 0.1032833E+00 Gb(Abramov) 0.3384487E-01 Vb(Abramov) -0.3349464E-01 Hb(Abramov) 0.3502234E-03 Ex_ueg -0.8640951E-02 Ec_ueg -0.1634543E-02 Delta_ex -0.1049069E-01 Delta_ec 0.4345008E-02 Delta_et -0.4183914E-01 Pxc 0.5286462E+01 Qxc -0.2414423E+01 3,-1 105 3 -1 0.615229 2.772993 1.987084 Rho 0.1359574E+00 |GRAD(Rho)| 0.1696661E-15 GRAD(Rho)x 0.1114695E-15 GRAD(Rho)y 0.9778826E-16 GRAD(Rho)z -0.8245358E-16 Laplacian 0.5649481E+00 (-1/4)Del**2(Rho)) -0.1412370E+00 Diamond 0.1014567E+01 Metallicity 0.4384726E+01 Ellipticity 0.8053931E-02 Gb(Abramov) 0.1973723E+00 Vb(Abramov) -0.2535076E+00 Hb(Abramov) -0.5613528E-01 Ex_ueg -0.5163237E-01 Ec_ueg -0.7550737E-02 Delta_ex -0.5919937E-01 Delta_ec 0.1462665E-01 Delta_et -0.1917968E+00 Pxc 0.6838057E+01 Qxc -0.4047362E+01 3,-1 106 3 -1 0.152848 3.012986 3.421247 Rho 0.2406482E+00 |GRAD(Rho)| 0.1677752E-14 GRAD(Rho)x 0.2191308E-15 GRAD(Rho)y 0.1066692E-14 GRAD(Rho)z 0.1276323E-14 Laplacian 0.8600782E+00 (-1/4)Del**2(Rho)) -0.2150195E+00 Diamond 0.3064611E+01 Metallicity 0.7459558E+01 Ellipticity 0.3723437E-02 Gb(Abramov) 0.4106715E+00 Vb(Abramov) -0.6063234E+00 Hb(Abramov) -0.1956519E+00 Ex_ueg -0.1105508E+00 Ec_ueg -0.1448394E-01 Delta_ex -0.1040564E+00 Delta_ec 0.1910651E-01 Delta_et -0.2652225E+00 Pxc 0.7632651E+01 Qxc -0.5446123E+01 3,-1 107 3 -1 3.185605 -0.829287 1.893429 Rho 0.2029093E+00 |GRAD(Rho)| 0.3846775E-14 GRAD(Rho)x 0.3526327E-14 GRAD(Rho)y -0.1521786E-14 GRAD(Rho)z -0.2164881E-15 Laplacian 0.7381630E+00 (-1/4)Del**2(Rho)) -0.1845408E+00 Diamond 0.2152314E+01 Metallicity 0.6540800E+01 Ellipticity 0.5161462E-01 Gb(Abramov) 0.3242012E+00 Vb(Abramov) -0.4638616E+00 Hb(Abramov) -0.1396604E+00 Ex_ueg -0.8806183E-01 Ec_ueg -0.1191294E-01 Delta_ex -0.8552200E-01 Delta_ec 0.1733362E-01 Delta_et -0.2386779E+00 Pxc 0.7392113E+01 Qxc -0.4933880E+01 3,-1 108 3 -1 0.864244 -2.907352 2.191883 Rho 0.1681676E+00 |GRAD(Rho)| 0.5543431E-14 GRAD(Rho)x 0.2398296E-14 GRAD(Rho)y 0.3357490E-14 GRAD(Rho)z 0.3702035E-14 Laplacian 0.6325656E+00 (-1/4)Del**2(Rho)) -0.1581414E+00 Diamond 0.1472392E+01 Metallicity 0.5581419E+01 Ellipticity 0.6002874E-01 Gb(Abramov) 0.2525365E+00 Vb(Abramov) -0.3469316E+00 Hb(Abramov) -0.9439510E-01 Ex_ueg -0.6855535E-01 Ec_ueg -0.9616469E-02 Delta_ex -0.6989823E-01 Delta_ec 0.1562049E-01 Delta_et -0.2111037E+00 Pxc 0.7128952E+01 Qxc -0.4474779E+01 3,-1 109 3 -1 1.670761 -3.021017 0.785272 Rho 0.1000770E+00 |GRAD(Rho)| 0.3361210E-15 GRAD(Rho)x -0.1355185E-15 GRAD(Rho)y -0.1070802E-15 GRAD(Rho)z 0.2883503E-15 Laplacian 0.3796116E+00 (-1/4)Del**2(Rho)) -0.9490289E-01 Diamond 0.4791055E+00 Metallicity 0.3915896E+01 Ellipticity 0.2850685E-01 Gb(Abramov) 0.1252069E+00 Vb(Abramov) -0.1555109E+00 Hb(Abramov) -0.3030401E-01 Ex_ueg -0.3431608E-01 Ec_ueg -0.5329719E-02 Delta_ex -0.3711246E-01 Delta_ec 0.1078301E-01 Delta_et -0.1342114E+00 Pxc 0.6438628E+01 Qxc -0.3441752E+01 3,-1 110 3 -1 1.550161 -1.782531 0.405161 Rho 0.6289338E-01 |GRAD(Rho)| 0.2259701E-14 GRAD(Rho)x 0.1077822E-14 GRAD(Rho)y -0.1720033E-14 GRAD(Rho)z -0.9929924E-15 Laplacian 0.2367616E+00 (-1/4)Del**2(Rho)) -0.5919039E-01 Diamond 0.1631475E+00 Metallicity 0.2894966E+01 Ellipticity 0.2307190E-01 Gb(Abramov) 0.6801929E-01 Vb(Abramov) -0.7684819E-01 Hb(Abramov) -0.8828900E-02 Ex_ueg -0.1847247E-01 Ec_ueg -0.3139077E-02 Delta_ex -0.2063181E-01 Delta_ec 0.6996724E-02 Delta_et -0.7822075E-01 Pxc 0.5884682E+01 Qxc -0.2948781E+01 3,-1 111 3 +1 2.248920 -1.493965 0.944254 Rho 0.2383302E-01 |GRAD(Rho)| 0.4867034E-16 GRAD(Rho)x -0.4848996E-16 GRAD(Rho)y 0.3710793E-17 GRAD(Rho)z 0.1937920E-17 Laplacian 0.8920411E-01 (-1/4)Del**2(Rho)) -0.2230103E-01 Diamond 0.9185069E-02 Metallicity 0.1524732E+01 Ellipticity -0.2174245E+01 Gb(Abramov) 0.2053453E-01 Vb(Abramov) -0.1876804E-01 Hb(Abramov) 0.1766495E-02 Ex_ueg -0.5065518E-02 Ec_ueg -0.1030140E-02 Delta_ex -0.5276449E-02 Delta_ec 0.1154348E-02 Delta_et -0.1016592E-01 Pxc 0.4917311E+01 Qxc -0.4570935E+01 3,+1 112 3 -1 2.263933 -0.764925 3.002678 Rho 0.8222601E-01 |GRAD(Rho)| 0.5732502E-13 GRAD(Rho)x -0.4836451E-13 GRAD(Rho)y -0.2777010E-13 GRAD(Rho)z -0.1326101E-13 Laplacian 0.3270458E+00 (-1/4)Del**2(Rho)) -0.8176145E-01 Diamond 0.3215343E+00 Metallicity 0.3276071E+01 Ellipticity 0.2507767E-01 Gb(Abramov) 0.9915035E-01 Vb(Abramov) -0.1165392E+00 Hb(Abramov) -0.1738890E-01 Ex_ueg -0.2640770E-01 Ec_ueg -0.4261606E-02 Delta_ex -0.3048015E-01 Delta_ec 0.9528135E-02 Delta_et -0.1136094E+00 Pxc 0.6196656E+01 Qxc -0.3198963E+01 3,-1 113 3 -1 2.883829 -3.205729 -0.140838 Rho 0.2332792E+00 |GRAD(Rho)| 0.3842366E-15 GRAD(Rho)x 0.1557456E-15 GRAD(Rho)y -0.3503599E-15 GRAD(Rho)z -0.2507895E-16 Laplacian 0.8474075E+00 (-1/4)Del**2(Rho)) -0.2118519E+00 Diamond 0.2907912E+01 Metallicity 0.7188654E+01 Ellipticity 0.2850977E-01 Gb(Abramov) 0.3950562E+00 Vb(Abramov) -0.5782606E+00 Hb(Abramov) -0.1832044E+00 Ex_ueg -0.1060604E+00 Ec_ueg -0.1397576E-01 Delta_ex -0.1016926E+00 Delta_ec 0.1899158E-01 Delta_et -0.2632712E+00 Pxc 0.7588879E+01 Qxc -0.5354616E+01 3,-1 114 3 -1 -1.885262 3.193933 1.070352 Rho 0.1921345E+00 |GRAD(Rho)| 0.3534333E-15 GRAD(Rho)x -0.2471710E-15 GRAD(Rho)y -0.2259748E-15 GRAD(Rho)z -0.1129468E-15 Laplacian 0.7068381E+00 (-1/4)Del**2(Rho)) -0.1767095E+00 Diamond 0.1939641E+01 Metallicity 0.6236902E+01 Ellipticity 0.5096310E-01 Gb(Abramov) 0.3014930E+00 Vb(Abramov) -0.4262766E+00 Hb(Abramov) -0.1247835E+00 Ex_ueg -0.8188273E-01 Ec_ueg -0.1119339E-01 Delta_ex -0.8083079E-01 Delta_ec 0.1696678E-01 Delta_et -0.2329232E+00 Pxc 0.7315275E+01 Qxc -0.4764063E+01 3,-1 115 3 -1 0.211755 -2.997655 3.540966 Rho 0.2391534E+00 |GRAD(Rho)| 0.5695555E-10 GRAD(Rho)x -0.1320794E-10 GRAD(Rho)y -0.3835314E-10 GRAD(Rho)z 0.3998151E-10 Laplacian 0.8619480E+00 (-1/4)Del**2(Rho)) -0.2154870E+00 Diamond 0.3037819E+01 Metallicity 0.7366473E+01 Ellipticity 0.1936248E-02 Gb(Abramov) 0.4082212E+00 Vb(Abramov) -0.6009554E+00 Hb(Abramov) -0.1927342E+00 Ex_ueg -0.1096361E+00 Ec_ueg -0.1438061E-01 Delta_ex -0.1040570E+00 Delta_ec 0.1908301E-01 Delta_et -0.2643970E+00 Pxc 0.7623888E+01 Qxc -0.5452864E+01 3,-1 116 3 -1 1.738209 2.976126 0.676545 Rho 0.1407684E+00 |GRAD(Rho)| 0.3867586E-15 GRAD(Rho)x 0.4438453E-16 GRAD(Rho)y -0.1410378E-15 GRAD(Rho)z -0.3573801E-15 Laplacian 0.5825711E+00 (-1/4)Del**2(Rho)) -0.1456428E+00 Diamond 0.1091579E+01 Metallicity 0.4505808E+01 Ellipticity 0.1891200E-01 Gb(Abramov) 0.2064682E+00 Vb(Abramov) -0.2672937E+00 Hb(Abramov) -0.6082547E-01 Ex_ueg -0.5408272E-01 Ec_ueg -0.7855201E-02 Delta_ex -0.6157277E-01 Delta_ec 0.1497005E-01 Delta_et -0.1973678E+00 Pxc 0.6884956E+01 Qxc -0.4113063E+01 3,-1 117 3 -1 1.934527 3.187756 -0.798678 Rho 0.2079647E+00 |GRAD(Rho)| 0.6226428E-15 GRAD(Rho)x 0.3142289E-15 GRAD(Rho)y -0.1964303E-15 GRAD(Rho)z 0.5003593E-15 Laplacian 0.7701122E+00 (-1/4)Del**2(Rho)) -0.1925281E+00 Diamond 0.2300475E+01 Metallicity 0.6531937E+01 Ellipticity 0.6035070E-01 Gb(Abramov) 0.3379489E+00 Vb(Abramov) -0.4833697E+00 Hb(Abramov) -0.1454208E+00 Ex_ueg -0.9099929E-01 Ec_ueg -0.1225279E-01 Delta_ex -0.8970713E-01 Delta_ec 0.1781886E-01 Delta_et -0.2453116E+00 Pxc 0.7426824E+01 Qxc -0.5034392E+01 3,-1 118 3 -1 2.712440 -0.446074 -1.833425 Rho 0.1511760E+00 |GRAD(Rho)| 0.1145244E-15 GRAD(Rho)x 0.2574641E-16 GRAD(Rho)y -0.1851275E-16 GRAD(Rho)z -0.1100465E-15 Laplacian 0.6373371E+00 (-1/4)Del**2(Rho)) -0.1593343E+00 Diamond 0.1277843E+01 Metallicity 0.4638550E+01 Ellipticity 0.2000744E-01 Gb(Abramov) 0.2294028E+00 Vb(Abramov) -0.2994714E+00 Hb(Abramov) -0.7006857E-01 Ex_ueg -0.5947882E-01 Ec_ueg -0.8518840E-02 Delta_ex -0.6832033E-01 Delta_ec 0.1568360E-01 Delta_et -0.2079423E+00 Pxc 0.6982033E+01 Qxc -0.4356164E+01 3,-1 119 3 -1 -1.696599 0.476343 1.688377 Rho 0.5445454E-01 |GRAD(Rho)| 0.3490421E-13 GRAD(Rho)x -0.1701935E-13 GRAD(Rho)y -0.1894581E-13 GRAD(Rho)z 0.2386842E-13 Laplacian 0.2166538E+00 (-1/4)Del**2(Rho)) -0.5416345E-01 Diamond 0.1244111E+00 Metallicity 0.2488305E+01 Ellipticity 0.1621260E-01 Gb(Abramov) 0.5857150E-01 Vb(Abramov) -0.6297955E-01 Hb(Abramov) -0.4408050E-02 Ex_ueg -0.1524394E-01 Ec_ueg -0.2662544E-02 Delta_ex -0.1826313E-01 Delta_ec 0.6524901E-02 Delta_et -0.7036994E-01 Pxc 0.5725327E+01 Qxc -0.2798990E+01 3,-1 120 3 -1 -1.789400 -0.667061 2.635260 Rho 0.1251650E+00 |GRAD(Rho)| 0.1720808E-12 GRAD(Rho)x -0.1254025E-12 GRAD(Rho)y 0.1164620E-12 GRAD(Rho)z -0.1796139E-13 Laplacian 0.5260111E+00 (-1/4)Del**2(Rho)) -0.1315028E+00 Diamond 0.8562469E+00 Metallicity 0.4102890E+01 Ellipticity 0.2458157E-01 Gb(Abramov) 0.1775921E+00 Vb(Abramov) -0.2236814E+00 Hb(Abramov) -0.4608931E-01 Ex_ueg -0.4624119E-01 Ec_ueg -0.6873231E-02 Delta_ex -0.5404197E-01 Delta_ec 0.1391298E-01 Delta_et -0.1800650E+00 Pxc 0.6727723E+01 Qxc -0.3884284E+01 3,-1 121 3 -1 2.379756 -1.879268 -0.768733 Rho 0.1156997E+00 |GRAD(Rho)| 0.3715843E-16 GRAD(Rho)x -0.1787578E-16 GRAD(Rho)y -0.2191444E-16 GRAD(Rho)z 0.2410317E-16 Laplacian 0.4907282E+00 (-1/4)Del**2(Rho)) -0.1226821E+00 Diamond 0.7318976E+00 Metallicity 0.3857675E+01 Ellipticity 0.2464403E-01 Gb(Abramov) 0.1606659E+00 Vb(Abramov) -0.1986498E+00 Hb(Abramov) -0.3798389E-01 Ex_ueg -0.4163844E-01 Ec_ueg -0.6285525E-02 Delta_ex -0.4955212E-01 Delta_ec 0.1335032E-01 Delta_et -0.1706454E+00 Pxc 0.6624498E+01 Qxc -0.3711681E+01 3,-1 122 3 -1 3.495657 0.159525 -2.967673 Rho 0.2380957E+00 |GRAD(Rho)| 0.5307573E-15 GRAD(Rho)x -0.4469081E-15 GRAD(Rho)y 0.1320829E-15 GRAD(Rho)z 0.2540286E-15 Laplacian 0.8628830E+00 (-1/4)Del**2(Rho)) -0.2157207E+00 Diamond 0.3019872E+01 Metallicity 0.7304333E+01 Ellipticity 0.3767118E-02 Gb(Abramov) 0.4064299E+00 Vb(Abramov) -0.5971390E+00 Hb(Abramov) -0.1907091E+00 Ex_ueg -0.1089901E+00 Ec_ueg -0.1430758E-01 Delta_ex -0.1040223E+00 Delta_ec 0.1908011E-01 Delta_et -0.2641023E+00 Pxc 0.7617652E+01 Qxc -0.5451868E+01 3,-1 123 3 -1 3.057711 3.486708 0.130480 Rho 0.2377709E+00 |GRAD(Rho)| 0.1742077E-13 GRAD(Rho)x 0.1260580E-13 GRAD(Rho)y 0.9236318E-15 GRAD(Rho)z 0.1198848E-13 Laplacian 0.8483577E+00 (-1/4)Del**2(Rho)) -0.2120894E+00 Diamond 0.2980638E+01 Metallicity 0.7412511E+01 Ellipticity 0.1295833E-01 Gb(Abramov) 0.4034121E+00 Vb(Abramov) -0.5947349E+00 Hb(Abramov) -0.1913227E+00 Ex_ueg -0.1087919E+00 Ec_ueg -0.1428516E-01 Delta_ex -0.1023236E+00 Delta_ec 0.1892504E-01 Delta_et -0.2626358E+00 Pxc 0.7615731E+01 Qxc -0.5406783E+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 84 91 82 108 115 113 94 54 98 80 69 104 55 106 99 105 58 56 110 121 74 100 109 123 70 85 116 86 117 77 50 89 102 114 119 87 120 97 45 44 75 101 95 71 107 112 67 118 122 96 72 62 78 57 90 103 92 88 76 1 1 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 13 14 14 14 14 15 16 17 13 24 33 39 41 5 15 23 25 26 34 40 16 21 22 27 35 38 13 18 28 29 39 8 15 20 27 31 40 9 16 25 32 38 16 17 24 32 35 37 13 19 20 22 29 33 15 18 30 31 34 36 17 23 28 36 36 36 42 2.479701 1.902714 1.801568 1.855001 1.717671 1.728470 2.258798 1.721327 1.973829 1.727894 2.067840 2.498811 2.475640 1.716054 1.806225 1.926849 1.967117 2.158494 2.271150 1.984209 1.722941 2.397425 2.062699 1.720658 2.498878 2.066034 1.910586 2.099452 1.774628 1.719994 2.444329 1.896604 1.861774 1.802412 2.326585 1.931468 1.956003 2.059016 1.938822 1.708352 2.513697 1.724371 1.836792 2.133052 1.784638 2.137156 2.451603 1.879451 1.719273 1.818339 1.852987 1.761117 2.998654 3.118019 3.113178 1.639423 1.765074 1.745068 0.982201 2.481528 1.902950 1.801925 1.855601 1.717694 1.728530 2.259965 1.721370 1.974167 1.727961 2.068847 2.499398 2.477192 1.716061 1.806766 1.927284 1.967868 2.159699 2.272403 1.984483 1.722976 2.398155 2.063679 1.720685 2.500174 2.066533 1.911167 2.100393 1.774961 1.720020 2.445985 1.896821 1.862336 1.802730 2.328172 1.932226 1.956273 2.059909 1.939755 1.708370 2.514959 1.724393 1.837210 2.133638 1.784969 2.138221 2.453089 1.879609 1.719301 1.818675 1.853525 1.761141 3.012617 3.185992 3.167777 1.639453 1.765092 1.745120 0.982468 29 29 28 24 21 23 27 23 24 26 27 29 29 20 24 25 27 27 27 23 24 27 25 23 29 28 23 25 22 21 27 23 23 23 27 24 25 25 23 21 29 21 23 25 21 26 27 23 22 23 24 24 33 35 35 21 24 22 19 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 As O O O O O H 2.3946 -0.6711 2.2260 2.3681 2.2374 2.3068 2.3890 -0.6696 -0.6698 2.3832 2.3045 2.4004 -1.0903 -0.8286 -1.0962 -1.1089 -0.6638 -0.9552 -0.6833 -0.9096 -0.6550 -0.8700 -0.6431 -0.9359 -0.9569 -0.6725 -0.9155 -0.6413 -0.8241 -0.6668 -0.8802 -0.8877 -0.8658 -0.9069 -0.8952 2.1166 -0.6318 -0.8634 -0.9042 -0.7891 -0.6606 0.2855 1.8972 1.9828 2.0024 1.9241 1.9994 1.9604 1.8943 1.9842 1.9859 1.9478 1.9529 1.8922 1.9334 1.9709 1.9333 1.9320 1.8933 1.9380 1.9825 1.9483 1.9877 1.9577 1.9847 1.9386 1.9374 1.9832 1.9435 1.9843 1.9719 1.9868 1.9616 1.9560 1.9659 1.9557 1.9554 0.8813 1.9904 1.9670 1.9554 1.9763 1.9880 0.6106 6.0955 4.6541 6.0935 6.0749 6.0880 6.0776 6.0964 4.6501 4.6484 6.0866 6.0758 6.0996 5.1242 4.8217 5.1295 5.1439 4.7379 4.9928 4.6662 4.9341 4.6311 4.8826 4.6222 4.9732 4.9958 4.6549 4.9441 4.6210 4.8215 4.6444 4.8849 4.9010 4.8653 4.9207 4.9115 1.4245 4.6031 4.8626 4.9184 4.7816 4.6366 0.1039 3.6126 0.0342 3.6781 3.6329 3.6752 3.6552 3.6202 0.0354 0.0355 3.5823 3.6668 3.6078 0.0327 0.0360 0.0334 0.0330 0.0326 0.0244 0.0346 0.0272 0.0363 0.0298 0.0361 0.0241 0.0237 0.0344 0.0280 0.0359 0.0307 0.0357 0.0337 0.0306 0.0346 0.0305 0.0283 10.5776 0.0383 0.0337 0.0304 0.0312 0.0360 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 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 As O O O O O H 3.128224 -0.939402 3.115889 3.168110 3.125376 3.160538 3.128134 -0.933364 -0.938523 3.188256 3.144298 3.132833 -1.221985 -0.961542 -1.227507 -1.223793 -0.647010 -1.222002 -0.948938 -1.174578 -0.914483 -1.128180 -0.926181 -1.205664 -1.223446 -0.941341 -1.181837 -0.925043 -1.084329 -0.934224 -1.124632 -1.135927 -1.110165 -1.148206 -1.132183 2.258813 -0.882741 -1.107494 -1.146376 -1.050086 -0.926908 0.117619 2.359066 -0.687896 2.348232 2.389354 2.355254 2.379574 2.359401 -0.670657 -0.676163 2.359315 2.367562 2.361932 -0.961693 -0.808704 -0.965091 -0.956006 -0.787491 -0.958745 -0.686261 -0.923786 -0.646933 -0.884043 -0.685471 -0.931003 -0.958132 -0.690151 -0.899849 -0.685611 -0.870496 -0.670266 -0.884119 -0.904607 -0.866100 -0.921338 -0.885378 1.688586 -0.610488 -0.875613 -0.919693 -0.842607 -0.661788 0.407901 2.406241 -0.660221 2.434303 2.453409 2.441759 2.446138 2.394641 -0.639554 -0.641547 2.535399 2.426930 2.403115 -0.942633 -0.793084 -0.937571 -0.950462 -0.709743 -1.076620 -0.656213 -1.004834 -0.602543 -0.946286 -0.695681 -1.088250 -1.080641 -0.663079 -0.987744 -0.698799 -0.917608 -0.635360 -0.897842 -0.970373 -0.873700 -0.978927 -0.974286 1.703539 -0.592413 -0.885675 -0.975764 -0.882333 -0.626409 0.340720 -12.59724743 -7.17411696 -0.69538698 14.51351646 12.58196546 19.42337489 -10.23009803 -10.05521793 6.62336868 -2.52674753 -258.5947 324.2007 -145.5169 -252.6440 -5.6900 -338.2449 Mar05-2024 20:45:30 Nodes: 1 Procs: 1 Mar05-2024 20:45:30 Nodes: 1 Procs: 1 0 Mar05-2024 20:45:31 Nodes: 1 Procs: 1 Mar05-2024 20:45:31 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Mar05-2024 20:45:32 Nodes: 1 Procs: 1 Mar05-2024 20:45:32 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar05-2024 20:45:33 Nodes: 1 Procs: 1 Mar05-2024 20:45:33 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar05-2024 20:45:34 Nodes: 1 Procs: 28 *** (NO TITLE) *** -2 -12.35357556 -12.42146385 -12.42655539 -12.42886065 -12.42925290 -12.42959234 -12.42979997 -12.42994098 -12.43003553 -12.43011798 -12.43014824 -12.43019822 -12.43022010 -12.43023716 -12.43025375 -12.43026988 GEOMETRY CONVERGED