ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:09 Arsenic (TZP, 3p frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.48 0.06 2.75 1 2 3 1 2 3 1 2 3 4 2.000 0.000 0.000 3.000 0.000 0.000 10.000 0.000 0.000 0.000 -14.453 3.868 46.848 -5.206 2.716 28.135 -40.711 6.242 57.060 417.392 S S S P P P D D D D D S P P S D P S D D 1 1 1 2 2 2 3 3 3 4 10.00 2.00 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -40.7110 -14.4532 -5.2063 2.7160 3.8682 6.2422 28.1350 46.8475 57.0600 417.3918 1 As 0.0000 2.0000 3.0000 10.0000 0.0000 Jun10-2024 15:28:09 Nodes: 1 Procs: 1 Jun10-2024 15:28:11 Nodes: 1 Procs: 1 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:17 Arsenic (TZP, 3p frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.59 0.06 1.96 1 2 3 4 5 1 2 3 4 1 2 3 2.000 1.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 5.000 0.000 0.000 -64.342 -4.108 0.830 10.873 76.897 -38.592 -0.555 16.632 109.646 -3.733 3.575 29.703 S S S S S P P P P D D D S P S D P S D S P D S P 1 1 2 1 2 3 2 4 3 3 5 4 2.00 6.00 1.00 5.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -64.3424 -38.5925 -4.1076 -3.7334 -0.5546 0.8297 3.5751 10.8726 16.6324 29.7028 76.8968 109.6456 1 Mo -0.0000 3.0000 6.0000 5.0000 0.0000 Jun10-2024 15:28:09 Nodes: 1 Procs: 1 Jun10-2024 15:28:11 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:17 Nodes: 1 Procs: 1 Jun10-2024 15:28:21 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:28 Arsenic (TZP, 3p frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.99 0.05 1.34 1 2 3 1 2 3 1 2.000 0.000 0.000 4.000 0.000 0.000 0.000 -24.020 24.654 804.880 -9.089 9.585 104.336 29.005 S S S P P P D S P P S D P S 1 1 2 2 1 3 3 2.00 4.00 0.00 0.00 0.00 0.00 0.00 -24.0201 -9.0888 9.5852 24.6539 29.0045 104.3364 804.8804 1 O -0.0000 2.0000 4.0000 0.0000 0.0000 Jun10-2024 15:28:09 Nodes: 1 Procs: 1 Jun10-2024 15:28:11 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:17 Nodes: 1 Procs: 1 Jun10-2024 15:28:21 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Jun10-2024 15:28:28 Nodes: 1 Procs: 1 Jun10-2024 15:28:33 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:39 Arsenic (TZP, 3p frozen) c5-49 c5-49 c5-49 c5-49 c5-49 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 2.67 0.09 3.10 1 2 3 4 5 6 1 2 3 4 1 2 3 1 2 3 2.000 2.000 0.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 4.000 0.000 0.000 14.000 0.000 0.000 -78.652 -5.688 1.231 15.256 90.545 82874.614 -43.195 -0.500 20.662 126.921 -4.498 4.055 33.318 -33.668 62.370 473.510 S S S S S S P P P P D D D F F F S P F S D P S D S P D F S P F S 1 1 1 2 1 2 3 2 4 3 3 2 5 4 3 6 2.00 6.00 14.00 2.00 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -78.6522 -43.1946 -33.6680 -5.6882 -4.4976 -0.5002 1.2309 4.0549 15.2562 20.6620 33.3183 62.3697 90.5446 126.9207 473.5096 82874.6143 1 W -0.0000 4.0000 6.0000 4.0000 14.0000 Jun10-2024 15:28:09 Nodes: 1 Procs: 1 Jun10-2024 15:28:11 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:17 Nodes: 1 Procs: 1 Jun10-2024 15:28:21 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Jun10-2024 15:28:28 Nodes: 1 Procs: 1 Jun10-2024 15:28:33 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun10-2024 15:28:39 Nodes: 1 Procs: 1 Jun10-2024 15:28:45 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:29:05 Arsenic (TZP, 3p frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 2185.561199999999 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0.4361415E+07 3,-3 3 3 -3 -2.192307 0.006151 2.926660 Rho 0.4361415E+07 3,-3 4 3 -3 3.072419 -1.876762 -0.042225 Rho 0.4361415E+07 3,-3 5 3 -3 1.107643 1.897760 2.921773 Rho 0.4361415E+07 3,-3 6 3 -3 -3.178174 1.714586 -0.044834 Rho 0.4361415E+07 3,-3 7 3 -3 -3.171084 -1.721200 -0.038429 Rho 0.4361415E+07 3,-3 8 3 -3 1.091242 -1.899156 2.926398 Rho 0.4361415E+07 3,-3 9 3 -3 4.723636 -2.509908 0.122550 Rho 0.3191579E+03 3,-3 10 3 -3 1.440816 2.502733 4.550575 Rho 0.3191638E+03 3,-3 11 3 -3 -4.546939 2.833102 0.124526 Rho 0.3191576E+03 3,-3 12 3 -3 0.798086 -1.382663 0.329688 Rho 0.3190150E+03 3,-3 13 3 -3 0.000999 0.010387 -2.062965 Rho 0.3192237E+03 3,-3 14 3 -3 0.786838 1.390392 0.343151 Rho 0.3190287E+03 3,-3 15 3 -3 -1.610137 -0.003628 0.326136 Rho 0.3190124E+03 3,-3 16 3 -3 -2.903653 -1.723043 -1.788351 Rho 0.3192174E+03 3,-3 17 3 -3 3.345551 0.001628 0.358054 Rho 0.3188730E+03 3,-3 18 3 -3 -2.906832 1.717385 -1.793668 Rho 0.3192170E+03 3,-3 19 3 -3 1.493840 -0.003020 3.129655 Rho 0.3188524E+03 3,-3 20 3 -3 2.946413 1.642179 -1.789196 Rho 0.3193544E+03 3,-3 21 3 -3 -0.751036 -1.299242 3.126757 Rho 0.3188536E+03 3,-3 22 3 -3 -0.027344 3.349437 -1.790158 Rho 0.3192190E+03 3,-3 23 3 -3 -1.670503 -2.893314 0.352619 Rho 0.3188039E+03 3,-3 24 3 -3 -1.675438 2.887974 0.345330 Rho 0.3188051E+03 3,-3 25 3 -3 -0.046416 -3.365171 -1.792520 Rho 0.3192168E+03 3,-3 26 3 -3 -0.747691 1.290754 3.116284 Rho 0.3188549E+03 3,-3 27 3 -3 2.936520 -1.633521 -1.790804 Rho 0.3192175E+03 3,-3 28 3 -3 2.744738 -2.075185 2.057003 Rho 0.3189581E+03 3,-3 29 3 -3 4.748308 2.518726 0.116835 Rho 0.3192819E+03 3,-3 30 3 -3 2.760519 2.081975 2.080278 Rho 0.3190001E+03 3,-3 31 3 -3 -4.137050 -0.002828 -0.058247 Rho 0.3188826E+03 3,-3 32 3 -3 0.423833 -3.419559 2.055207 Rho 0.3189580E+03 3,-3 33 3 -3 2.070956 3.577682 -0.057275 Rho 0.3189449E+03 3,-3 34 3 -3 -3.173859 -1.339447 2.061136 Rho 0.3189580E+03 3,-3 35 3 -3 -4.539487 -2.840051 0.133636 Rho 0.3191572E+03 3,-3 36 3 -3 -3.177598 1.343283 2.057498 Rho 0.3189583E+03 3,-3 37 3 -3 2.063437 -3.571844 -0.065758 Rho 0.3188831E+03 3,-3 38 3 -3 0.425166 3.417190 2.057740 Rho 0.3189590E+03 3,-3 39 3 -3 -0.184574 -5.349527 0.120066 Rho 0.3191574E+03 3,-3 40 3 -3 1.443710 -2.509324 4.548325 Rho 0.3191657E+03 3,-3 41 3 -3 -0.185870 5.336325 0.119994 Rho 0.3191576E+03 3,-3 42 3 -3 -2.891829 0.008306 4.551111 Rho 0.3191648E+03 3,-3 43 3 -3 3.101742 1.897322 -0.053278 Rho 0.1240649E+06 3,-3 44 3 -3 -0.003271 0.007644 -0.416934 Rho 0.4276110E+05 3,-3 45 3 +1 -0.880173 -1.521928 0.169092 Rho 0.8789436E-02 |GRAD(Rho)| 0.1210325E-16 GRAD(Rho)x -0.1010368E-17 GRAD(Rho)y -0.1206063E-16 GRAD(Rho)z -0.9449711E-19 Laplacian 0.3564826E-01 (-1/4)Del**2(Rho)) -0.8912065E-02 Diamond 0.9548283E-03 Metallicity 0.7236188E+00 Ellipticity -0.1380726E+01 Gb(Abramov) 0.7016200E-02 Vb(Abramov) -0.5120334E-02 Hb(Abramov) 0.1895865E-02 Ex_ueg -0.1339676E-02 Ec_ueg -0.3134639E-03 Delta_ex -0.1625347E-02 Delta_ec 0.4798090E-03 Delta_et -0.3315491E-02 Pxc 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Delta_ec 0.1866170E-01 Delta_et -0.2575517E+00 Pxc 0.7508124E+01 Qxc -0.5213803E+01 3,-1 48 3 -1 -3.159188 -1.508944 1.063340 Rho 0.8905811E-01 |GRAD(Rho)| 0.1394752E-12 GRAD(Rho)x 0.4863292E-13 GRAD(Rho)y -0.1218875E-12 GRAD(Rho)z -0.4724014E-13 Laplacian 0.3596186E+00 (-1/4)Del**2(Rho)) -0.8990464E-01 Diamond 0.3845330E+00 Metallicity 0.3403247E+01 Ellipticity 0.1775745E-01 Gb(Abramov) 0.1109310E+00 Vb(Abramov) -0.1319574E+00 Hb(Abramov) -0.2102640E-01 Ex_ueg -0.2937309E-01 Ec_ueg -0.4667144E-02 Delta_ex -0.3403369E-01 Delta_ec 0.1012896E-01 Delta_et -0.1227081E+00 Pxc 0.6293590E+01 Qxc -0.3360040E+01 3,-1 49 3 +1 1.761677 0.016548 0.173227 Rho 0.8606501E-02 |GRAD(Rho)| 0.1177974E-16 GRAD(Rho)x -0.6264305E-17 GRAD(Rho)y 0.9881854E-17 GRAD(Rho)z 0.1367354E-17 Laplacian 0.3457963E-01 (-1/4)Del**2(Rho)) -0.8644907E-02 Diamond 0.9108922E-03 Metallicity 0.7202842E+00 Ellipticity -0.1394228E+01 Gb(Abramov) 0.6801070E-02 Vb(Abramov) -0.4957232E-02 Hb(Abramov) 0.1843837E-02 Ex_ueg -0.1302628E-02 Ec_ueg -0.3052710E-03 Delta_ex -0.1573077E-02 Delta_ec 0.4741697E-03 Delta_et -0.3251649E-02 Pxc 0.4267121E+01 Qxc -0.3317540E+01 3,+1 50 3 -1 -3.164494 1.507875 1.058449 Rho 0.8879293E-01 |GRAD(Rho)| 0.3296292E-15 GRAD(Rho)x -0.1503681E-15 GRAD(Rho)y -0.1389278E-15 GRAD(Rho)z 0.2583484E-15 Laplacian 0.3590742E+00 (-1/4)Del**2(Rho)) -0.8976855E-01 Diamond 0.3826684E+00 Metallicity 0.3391509E+01 Ellipticity 0.1736037E-01 Gb(Abramov) 0.1105875E+00 Vb(Abramov) -0.1314065E+00 Hb(Abramov) -0.2081896E-01 Ex_ueg -0.2925654E-01 Ec_ueg -0.4651326E-02 Delta_ex -0.3396086E-01 Delta_ec 0.1012364E-01 Delta_et -0.1225704E+00 Pxc 0.6289935E+01 Qxc -0.3354610E+01 3,-1 51 3 +1 -0.506601 0.840611 1.461597 Rho 0.5443942E-02 |GRAD(Rho)| 0.3437966E-13 GRAD(Rho)x 0.2377060E-13 GRAD(Rho)y 0.1526657E-13 GRAD(Rho)z -0.1959214E-13 Laplacian 0.2062487E-01 (-1/4)Del**2(Rho)) -0.5156217E-02 Diamond 0.3142401E-03 Metallicity 0.5628739E+00 Ellipticity -0.1365125E+01 Gb(Abramov) 0.3921195E-02 Vb(Abramov) -0.2686172E-02 Hb(Abramov) 0.1235022E-02 Ex_ueg -0.7072989E-03 Ec_ueg -0.1660672E-03 Delta_ex -0.8559858E-03 Delta_ec 0.3164107E-03 Delta_et -0.1896064E-02 Pxc 0.4259114E+01 Qxc -0.2705300E+01 3,+1 52 3 -1 -2.348567 0.839454 0.131519 Rho 0.5271985E-01 |GRAD(Rho)| 0.1793497E-13 GRAD(Rho)x -0.1231228E-13 GRAD(Rho)y 0.1272617E-13 GRAD(Rho)z -0.2848752E-14 Laplacian 0.2006411E+00 (-1/4)Del**2(Rho)) -0.5016028E-01 Diamond 0.1085630E+00 Metallicity 0.2545757E+01 Ellipticity 0.1729521E-01 Gb(Abramov) 0.5472283E-01 Vb(Abramov) -0.5928538E-01 Hb(Abramov) -0.4562551E-02 Ex_ueg -0.1459993E-01 Ec_ueg -0.2565760E-02 Delta_ex -0.1670765E-01 Delta_ec 0.5922741E-02 Delta_et -0.6330255E-01 Pxc 0.5690293E+01 Qxc -0.2820932E+01 3,-1 53 3 -1 -3.916345 2.316421 0.047760 Rho 0.2204192E+00 |GRAD(Rho)| 0.2243928E-15 GRAD(Rho)x -0.1876212E-15 GRAD(Rho)y -0.1230569E-15 GRAD(Rho)z -0.2724058E-17 Laplacian 0.8230925E+00 (-1/4)Del**2(Rho)) -0.2057731E+00 Diamond 0.2629312E+01 Metallicity 0.6733592E+01 Ellipticity 0.1926585E-01 Gb(Abramov) 0.3681141E+00 Vb(Abramov) -0.5304551E+00 Hb(Abramov) -0.1623410E+00 Ex_ueg -0.9833713E-01 Ec_ueg -0.1309606E-01 Delta_ex -0.9728031E-01 Delta_ec 0.1865550E-01 Delta_et -0.2574872E+00 Pxc 0.7508911E+01 Qxc -0.5214564E+01 3,-1 54 3 +1 -2.273653 0.514034 1.350419 Rho 0.2192545E-01 |GRAD(Rho)| 0.4162916E-16 GRAD(Rho)x 0.2174840E-16 GRAD(Rho)y -0.2399902E-16 GRAD(Rho)z -0.2615418E-16 Laplacian 0.8094875E-01 (-1/4)Del**2(Rho)) -0.2023719E-01 Diamond 0.9020374E-02 Metallicity 0.1462123E+01 Ellipticity -0.4375103E+01 Gb(Abramov) 0.1842300E-01 Vb(Abramov) -0.1660881E-01 Hb(Abramov) 0.1814186E-02 Ex_ueg -0.4532277E-02 Ec_ueg -0.9351973E-03 Delta_ex -0.4885464E-02 Delta_ec 0.1415689E-02 Delta_et -0.1208456E-01 Pxc 0.4846332E+01 Qxc -0.3450944E+01 3,+1 55 3 +1 -0.000980 -0.004216 3.107295 Rho 0.1294866E-01 |GRAD(Rho)| 0.2695925E-13 GRAD(Rho)x 0.2111666E-13 GRAD(Rho)y -0.1675785E-13 GRAD(Rho)z 0.2503153E-15 Laplacian 0.6522638E-01 (-1/4)Del**2(Rho)) -0.1630660E-01 Diamond 0.2828763E-02 Metallicity 0.7543357E+00 Ellipticity -0.1242261E+01 Gb(Abramov) 0.1292117E-01 Vb(Abramov) -0.9535747E-02 Hb(Abramov) 0.3385424E-02 Ex_ueg -0.2245699E-02 Ec_ueg -0.5035377E-03 Delta_ex -0.3252426E-02 Delta_ec 0.8128412E-03 Delta_et -0.6233879E-02 Pxc 0.4459843E+01 Qxc -0.4001305E+01 3,+1 56 3 +1 -3.352365 0.000435 1.256884 Rho 0.1212976E-01 |GRAD(Rho)| 0.9674354E-16 GRAD(Rho)x 0.1057551E-16 GRAD(Rho)y 0.8291504E-16 GRAD(Rho)z -0.4870901E-16 Laplacian 0.5674492E-01 (-1/4)Del**2(Rho)) -0.1418623E-01 Diamond 0.1979318E-02 Metallicity 0.7776304E+00 Ellipticity -0.1192978E+01 Gb(Abramov) 0.1129609E-01 Vb(Abramov) -0.8405958E-02 Hb(Abramov) 0.2890136E-02 Ex_ueg -0.2058360E-02 Ec_ueg -0.4655626E-03 Delta_ex -0.2703685E-02 Delta_ec 0.5696015E-03 Delta_et -0.4409861E-02 Pxc 0.4421233E+01 Qxc -0.4746625E+01 3,+1 57 3 +3 -3.039901 0.000614 1.117892 Rho 0.1168260E-01 |GRAD(Rho)| 0.1353743E-13 GRAD(Rho)x 0.1001476E-13 GRAD(Rho)y -0.3000585E-14 GRAD(Rho)z -0.8600183E-14 Laplacian 0.5332932E-01 (-1/4)Del**2(Rho)) -0.1333233E-01 Diamond 0.1109606E-02 Metallicity 0.7772236E+00 Ellipticity -0.5942799E+00 Gb(Abramov) 0.1061525E-01 Vb(Abramov) -0.7898177E-02 Hb(Abramov) 0.2717076E-02 Ex_ueg -0.1957811E-02 Ec_ueg -0.4449364E-03 Delta_ex -0.2318345E-02 Delta_ec 0.1841300E-03 Delta_et -0.1767571E-02 Pxc 0.4400205E+01 Qxc -0.1259080E+02 3,+3 58 3 -1 -2.706659 -0.710335 2.450045 Rho 0.1697810E+00 |GRAD(Rho)| 0.1076985E-14 GRAD(Rho)x 0.4950196E-15 GRAD(Rho)y 0.7236236E-15 GRAD(Rho)z 0.6254762E-15 Laplacian 0.6599481E+00 (-1/4)Del**2(Rho)) -0.1649870E+00 Diamond 0.1550129E+01 Metallicity 0.5435653E+01 Ellipticity 0.3324236E-01 Gb(Abramov) 0.2594601E+00 Vb(Abramov) -0.3539331E+00 Hb(Abramov) -0.9447303E-01 Ex_ueg -0.6943372E-01 Ec_ueg -0.9721584E-02 Delta_ex -0.7306659E-01 Delta_ec 0.1620061E-01 Delta_et -0.2190366E+00 Pxc 0.7142223E+01 Qxc -0.4510114E+01 3,-1 59 3 +1 -0.495369 -0.845321 1.464683 Rho 0.5291874E-02 |GRAD(Rho)| 0.3405634E-15 GRAD(Rho)x 0.1049695E-16 GRAD(Rho)y -0.2277262E-16 GRAD(Rho)z -0.3396390E-15 Laplacian 0.2000461E-01 (-1/4)Del**2(Rho)) -0.5001153E-02 Diamond 0.2941476E-03 Metallicity 0.5535611E+00 Ellipticity -0.1359948E+01 Gb(Abramov) 0.3795509E-02 Vb(Abramov) -0.2589865E-02 Hb(Abramov) 0.1205644E-02 Ex_ueg -0.6810793E-03 Ec_ueg -0.1594949E-03 Delta_ex -0.8253798E-03 Delta_ec 0.3081578E-03 Delta_et -0.1831522E-02 Pxc 0.4270227E+01 Qxc -0.2678433E+01 3,+1 60 3 +1 -2.839920 0.000603 0.092109 Rho 0.2968924E-01 |GRAD(Rho)| 0.3867190E-15 GRAD(Rho)x -0.4250964E-16 GRAD(Rho)y -0.3752605E-15 GRAD(Rho)z 0.8321079E-16 Laplacian 0.1188738E+00 (-1/4)Del**2(Rho)) -0.2971844E-01 Diamond 0.2028506E-01 Metallicity 0.1650158E+01 Ellipticity -0.5930410E+01 Gb(Abramov) 0.2798565E-01 Vb(Abramov) -0.2625286E-01 Hb(Abramov) 0.1732791E-02 Ex_ueg -0.6789700E-02 Ec_ueg -0.1327589E-02 Delta_ex -0.7793015E-02 Delta_ec 0.2107149E-02 Delta_et -0.1937814E-01 Pxc 0.5114308E+01 Qxc -0.3698370E+01 3,+1 61 3 -1 -2.344867 -0.845941 0.134525 Rho 0.5342432E-01 |GRAD(Rho)| 0.9830724E-12 GRAD(Rho)x -0.6419064E-12 GRAD(Rho)y -0.7333295E-12 GRAD(Rho)z -0.1289008E-12 Laplacian 0.2038694E+00 (-1/4)Del**2(Rho)) -0.5096736E-01 Diamond 0.1124507E+00 Metallicity 0.2561491E+01 Ellipticity 0.1759280E-01 Gb(Abramov) 0.5573697E-01 Vb(Abramov) -0.6050659E-01 Hb(Abramov) -0.4769616E-02 Ex_ueg -0.1486063E-01 Ec_ueg -0.2605014E-02 Delta_ex -0.1703887E-01 Delta_ec 0.6026723E-02 Delta_et -0.6463801E-01 Pxc 0.5704624E+01 Qxc -0.2827220E+01 3,-1 62 3 +1 -2.267441 -0.506576 1.360026 Rho 0.2204244E-01 |GRAD(Rho)| 0.7500545E-15 GRAD(Rho)x -0.6824866E-15 GRAD(Rho)y -0.1954989E-15 GRAD(Rho)z 0.2420206E-15 Laplacian 0.8122757E-01 (-1/4)Del**2(Rho)) -0.2030689E-01 Diamond 0.9053425E-02 Metallicity 0.1470085E+01 Ellipticity -0.4260644E+01 Gb(Abramov) 0.1851340E-01 Vb(Abramov) -0.1671992E-01 Hb(Abramov) 0.1793487E-02 Ex_ueg -0.4564550E-02 Ec_ueg -0.9409905E-03 Delta_ex -0.4900891E-02 Delta_ec 0.1405783E-02 Delta_et -0.1202060E-01 Pxc 0.4850793E+01 Qxc -0.3486237E+01 3,+1 63 3 -1 -1.900406 0.000610 1.589366 Rho 0.2603850E-01 |GRAD(Rho)| 0.5630908E-16 GRAD(Rho)x 0.1237673E-16 GRAD(Rho)y -0.2130655E-17 GRAD(Rho)z -0.5489070E-16 Laplacian 0.9390732E-01 (-1/4)Del**2(Rho)) -0.2347683E-01 Diamond 0.1750897E-01 Metallicity 0.1678573E+01 Ellipticity 0.8698620E-01 Gb(Abramov) 0.2221915E-01 Vb(Abramov) -0.2096147E-01 Hb(Abramov) 0.1257680E-02 Ex_ueg -0.5699976E-02 Ec_ueg -0.1141142E-02 Delta_ex -0.6369314E-02 Delta_ec 0.2423512E-02 Delta_et -0.2143801E-01 Pxc 0.4994975E+01 Qxc -0.2628134E+01 3,-1 64 3 -1 -2.570372 0.007320 3.802661 Rho 0.2247652E+00 |GRAD(Rho)| 0.4518385E-15 GRAD(Rho)x 0.1078510E-15 GRAD(Rho)y -0.1125389E-17 GRAD(Rho)z -0.4387766E-15 Laplacian 0.8075511E+00 (-1/4)Del**2(Rho)) -0.2018878E+00 Diamond 0.2657808E+01 Metallicity 0.7090195E+01 Ellipticity 0.3567859E-03 Gb(Abramov) 0.3731625E+00 Vb(Abramov) -0.5444372E+00 Hb(Abramov) -0.1712747E+00 Ex_ueg -0.1009308E+00 Ec_ueg -0.1339233E-01 Delta_ex -0.9602495E-01 Delta_ec 0.1837584E-01 Delta_et -0.2546030E+00 Pxc 0.7536461E+01 Qxc -0.5225609E+01 3,-1 65 3 +1 -1.212054 -2.072178 1.723276 Rho 0.4892101E-02 |GRAD(Rho)| 0.4156160E-17 GRAD(Rho)x -0.2738629E-18 GRAD(Rho)y -0.1040194E-17 GRAD(Rho)z -0.4014556E-17 Laplacian 0.1971542E-01 (-1/4)Del**2(Rho)) -0.4928856E-02 Diamond 0.4941446E-03 Metallicity 0.4927569E+00 Ellipticity -0.1189686E+02 Gb(Abramov) 0.3690692E-02 Vb(Abramov) -0.2452528E-02 Hb(Abramov) 0.1238164E-02 Ex_ueg -0.6133555E-03 Ec_ueg -0.1422724E-03 Delta_ex -0.1021688E-02 Delta_ec 0.7021802E-03 Delta_et -0.3755550E-02 Pxc 0.4311134E+01 Qxc -0.1455023E+01 3,+1 66 3 +3 -0.887785 -1.530309 1.311071 Rho 0.3761360E-02 |GRAD(Rho)| 0.3549292E-17 GRAD(Rho)x 0.2133134E-17 GRAD(Rho)y 0.2768265E-17 GRAD(Rho)z -0.6196128E-18 Laplacian 0.1530816E-01 (-1/4)Del**2(Rho)) -0.3827040E-02 Diamond 0.9764823E-04 Metallicity 0.4095105E+00 Ellipticity -0.1489712E+00 Gb(Abramov) 0.2812562E-02 Vb(Abramov) -0.1798084E-02 Hb(Abramov) 0.1014478E-02 Ex_ueg -0.4320277E-03 Ec_ueg -0.9400479E-04 Delta_ex -0.5232588E-03 Delta_ec 0.1284661E-03 Delta_et -0.7864112E-03 Pxc 0.4595805E+01 Qxc -0.4073129E+01 3,+3 67 3 -1 -2.364794 -2.334169 0.162711 Rho 0.1383858E+00 |GRAD(Rho)| 0.7080105E-14 GRAD(Rho)x -0.6543133E-14 GRAD(Rho)y 0.2464934E-14 GRAD(Rho)z -0.1113283E-14 Laplacian 0.5736964E+00 (-1/4)Del**2(Rho)) -0.1434241E+00 Diamond 0.1061626E+01 Metallicity 0.4447171E+01 Ellipticity 0.4121632E-02 Gb(Abramov) 0.2019213E+00 Vb(Abramov) -0.2604185E+00 Hb(Abramov) -0.5849722E-01 Ex_ueg -0.5286569E-01 Ec_ueg -0.7704238E-02 Delta_ex -0.6047738E-01 Delta_ec 0.1497166E-01 Delta_et -0.1972282E+00 Pxc 0.6861898E+01 Qxc -0.4039457E+01 3,-1 68 3 -1 -1.414165 0.679343 3.017251 Rho 0.1397034E+00 |GRAD(Rho)| 0.2014439E-13 GRAD(Rho)x -0.1233775E-13 GRAD(Rho)y -0.4484463E-14 GRAD(Rho)z 0.1527960E-13 Laplacian 0.5837365E+00 (-1/4)Del**2(Rho)) -0.1459341E+00 Diamond 0.1085743E+01 Metallicity 0.4440258E+01 Ellipticity 0.1390326E-01 Gb(Abramov) 0.2052869E+00 Vb(Abramov) -0.2646397E+00 Hb(Abramov) -0.5935280E-01 Ex_ueg -0.5353788E-01 Ec_ueg -0.7787679E-02 Delta_ex -0.6160279E-01 Delta_ec 0.1506522E-01 Delta_et -0.1984748E+00 Pxc 0.6874690E+01 Qxc -0.4089073E+01 3,-1 69 3 +3 -0.908337 1.531359 1.311493 Rho 0.3825926E-02 |GRAD(Rho)| 0.6889159E-15 GRAD(Rho)x 0.6050408E-15 GRAD(Rho)y -0.7243823E-16 GRAD(Rho)z -0.3213774E-15 Laplacian 0.1557612E-01 (-1/4)Del**2(Rho)) -0.3894029E-02 Diamond 0.1029623E-03 Metallicity 0.4140456E+00 Ellipticity -0.1578392E+00 Gb(Abramov) 0.2864737E-02 Vb(Abramov) -0.1835445E-02 Hb(Abramov) 0.1029292E-02 Ex_ueg -0.4419439E-03 Ec_ueg -0.9674286E-04 Delta_ex -0.5364370E-03 Delta_ec 0.1337624E-03 Delta_et -0.8174319E-03 Pxc 0.4568233E+01 Qxc -0.4010372E+01 3,+3 70 3 +1 -0.895474 1.516804 0.165425 Rho 0.8985011E-02 |GRAD(Rho)| 0.4813953E-17 GRAD(Rho)x -0.1795462E-17 GRAD(Rho)y -0.4041770E-17 GRAD(Rho)z -0.1901199E-17 Laplacian 0.3627281E-01 (-1/4)Del**2(Rho)) -0.9068202E-02 Diamond 0.9961396E-03 Metallicity 0.7377282E+00 Ellipticity -0.1388169E+01 Gb(Abramov) 0.7160446E-02 Vb(Abramov) -0.5252690E-02 Hb(Abramov) 0.1907756E-02 Ex_ueg -0.1379568E-02 Ec_ueg -0.3222393E-03 Delta_ex -0.1661020E-02 Delta_ec 0.4843966E-03 Delta_et -0.3369116E-02 Pxc 0.4281192E+01 Qxc -0.3429049E+01 3,+1 71 3 +1 1.771390 1.719380 1.172488 Rho 0.2098821E-01 |GRAD(Rho)| 0.9787658E-16 GRAD(Rho)x 0.7602779E-16 GRAD(Rho)y 0.3221956E-16 GRAD(Rho)z 0.5254999E-16 Laplacian 0.8067114E-01 (-1/4)Del**2(Rho)) -0.2016779E-01 Diamond 0.9272242E-02 Metallicity 0.1364124E+01 Ellipticity -0.6383005E+01 Gb(Abramov) 0.1803042E-01 Vb(Abramov) -0.1589305E-01 Hb(Abramov) 0.2137367E-02 Ex_ueg -0.4275815E-02 Ec_ueg -0.8889294E-03 Delta_ex -0.4923673E-02 Delta_ec 0.1608290E-02 Delta_et -0.1351209E-01 Pxc 0.4810073E+01 Qxc -0.3061433E+01 3,+1 72 3 +1 1.574703 -1.703763 1.353201 Rho 0.2197400E-01 |GRAD(Rho)| 0.4737916E-16 GRAD(Rho)x -0.2763146E-16 GRAD(Rho)y 0.1721141E-16 GRAD(Rho)z -0.3442462E-16 Laplacian 0.8119937E-01 (-1/4)Del**2(Rho)) -0.2029984E-01 Diamond 0.9082712E-02 Metallicity 0.1462993E+01 Ellipticity -0.4396634E+01 Gb(Abramov) 0.1848298E-01 Vb(Abramov) -0.1666612E-01 Hb(Abramov) 0.1816860E-02 Ex_ueg -0.4545662E-02 Ec_ueg -0.9376007E-03 Delta_ex -0.4904332E-02 Delta_ec 0.1421654E-02 Delta_et -0.1214175E-01 Pxc 0.4848185E+01 Qxc -0.3449737E+01 3,+1 73 3 -1 -1.416822 -0.677732 3.022717 Rho 0.1353885E+00 |GRAD(Rho)| 0.8140620E-12 GRAD(Rho)x 0.6075025E-12 GRAD(Rho)y -0.5366395E-12 GRAD(Rho)z 0.7520381E-13 Laplacian 0.5654119E+00 (-1/4)Del**2(Rho)) -0.1413530E+00 Diamond 0.1014168E+01 Metallicity 0.4350618E+01 Ellipticity 0.1361788E-01 Gb(Abramov) 0.1967308E+00 Vb(Abramov) -0.2521086E+00 Hb(Abramov) -0.5537781E-01 Ex_ueg -0.5134450E-01 Ec_ueg -0.7514832E-02 Delta_ex -0.5923190E-01 Delta_ec 0.1473243E-01 Delta_et -0.1932155E+00 Pxc 0.6832422E+01 Qxc -0.4020510E+01 3,-1 74 3 -1 0.943911 -1.639116 1.591132 Rho 0.2608165E-01 |GRAD(Rho)| 0.1601485E-12 GRAD(Rho)x -0.1558429E-12 GRAD(Rho)y 0.3395439E-13 GRAD(Rho)z -0.1440962E-13 Laplacian 0.9405906E-01 (-1/4)Del**2(Rho)) -0.2351476E-01 Diamond 0.1761075E-01 Metallicity 0.1680496E+01 Ellipticity 0.8499103E-01 Gb(Abramov) 0.2226259E-01 Vb(Abramov) -0.2101041E-01 Hb(Abramov) 0.1252176E-02 Ex_ueg -0.5712572E-02 Ec_ueg -0.1143326E-02 Delta_ex -0.6385697E-02 Delta_ec 0.2433620E-02 Delta_et -0.2153635E-01 Pxc 0.4996450E+01 Qxc -0.2623950E+01 3,-1 75 3 -1 -0.837869 -3.213857 0.159682 Rho 0.1375312E+00 |GRAD(Rho)| 0.2130838E-13 GRAD(Rho)x 0.2066134E-13 GRAD(Rho)y -0.2140113E-14 GRAD(Rho)z -0.4751404E-14 Laplacian 0.5698468E+00 (-1/4)Del**2(Rho)) -0.1424617E+00 Diamond 0.1046908E+01 Metallicity 0.4431226E+01 Ellipticity 0.3541097E-02 Gb(Abramov) 0.2001878E+00 Vb(Abramov) -0.2579139E+00 Hb(Abramov) -0.5772609E-01 Ex_ueg -0.5243083E-01 Ec_ueg -0.7650175E-02 Delta_ex -0.5998386E-01 Delta_ec 0.1489797E-01 Delta_et -0.1960783E+00 Pxc 0.6853547E+01 Qxc -0.4026310E+01 3,-1 76 3 +3 1.539477 2.617448 1.114182 Rho 0.1141715E-01 |GRAD(Rho)| 0.1043854E-14 GRAD(Rho)x -0.6106970E-15 GRAD(Rho)y -0.7289827E-15 GRAD(Rho)z -0.4304247E-15 Laplacian 0.5172094E-01 (-1/4)Del**2(Rho)) -0.1293023E-01 Diamond 0.1043243E-02 Metallicity 0.7712758E+00 Ellipticity -0.5475670E+00 Gb(Abramov) 0.1028229E-01 Vb(Abramov) -0.7634337E-02 Hb(Abramov) 0.2647949E-02 Ex_ueg -0.1898725E-02 Ec_ueg -0.4327300E-03 Delta_ex -0.2233595E-02 Delta_ec 0.1792599E-03 Delta_et -0.1715733E-02 Pxc 0.4387783E+01 Qxc -0.1246010E+02 3,+3 77 3 -1 1.141880 3.565133 -0.045328 Rho 0.1329613E+00 |GRAD(Rho)| 0.5669653E-16 GRAD(Rho)x 0.5622944E-16 GRAD(Rho)y 0.7216297E-17 GRAD(Rho)z 0.8198220E-18 Laplacian 0.5092872E+00 (-1/4)Del**2(Rho)) -0.1273218E+00 Diamond 0.9034254E+00 Metallicity 0.4686614E+01 Ellipticity 0.4171908E-01 Gb(Abramov) 0.1843326E+00 Vb(Abramov) -0.2413433E+00 Hb(Abramov) -0.5701075E-01 Ex_ueg -0.5012089E-01 Ec_ueg -0.7361885E-02 Delta_ex -0.5323116E-01 Delta_ec 0.1352778E-01 Delta_et -0.1772958E+00 Pxc 0.6808160E+01 Qxc -0.3934952E+01 3,-1 78 3 +1 1.693363 2.900094 1.260238 Rho 0.1190190E-01 |GRAD(Rho)| 0.1301052E-12 GRAD(Rho)x 0.6348135E-13 GRAD(Rho)y 0.9922366E-13 GRAD(Rho)z 0.5524620E-13 Laplacian 0.5529164E-01 (-1/4)Del**2(Rho)) -0.1382291E-01 Diamond 0.1908367E-02 Metallicity 0.7732399E+00 Ellipticity -0.1205857E+01 Gb(Abramov) 0.1099668E-01 Vb(Abramov) -0.8170446E-02 Hb(Abramov) 0.2826232E-02 Ex_ueg -0.2006967E-02 Ec_ueg -0.4550423E-03 Delta_ex -0.2629452E-02 Delta_ec 0.5703902E-03 Delta_et -0.4382079E-02 Pxc 0.4410506E+01 Qxc -0.4609919E+01 3,+1 79 3 +1 0.972546 -0.001194 1.469828 Rho 0.5328490E-02 |GRAD(Rho)| 0.7034534E-17 GRAD(Rho)x 0.2845879E-18 GRAD(Rho)y 0.3195407E-17 GRAD(Rho)z -0.6260435E-17 Laplacian 0.2015015E-01 (-1/4)Del**2(Rho)) -0.5037537E-02 Diamond 0.2988079E-03 Metallicity 0.5559151E+00 Ellipticity -0.1361478E+01 Gb(Abramov) 0.3825099E-02 Vb(Abramov) -0.2612660E-02 Hb(Abramov) 0.1212439E-02 Ex_ueg -0.6873700E-03 Ec_ueg -0.1610763E-03 Delta_ex -0.8325263E-03 Delta_ec 0.3100086E-03 Delta_et -0.1846275E-02 Pxc 0.4267356E+01 Qxc -0.2685494E+01 3,+1 80 3 -1 -0.840787 3.204122 0.157819 Rho 0.1379834E+00 |GRAD(Rho)| 0.3667761E-15 GRAD(Rho)x 0.1000177E-15 GRAD(Rho)y -0.3500550E-15 GRAD(Rho)z 0.4452683E-16 Laplacian 0.5727219E+00 (-1/4)Del**2(Rho)) -0.1431805E+00 Diamond 0.1056260E+01 Metallicity 0.4433166E+01 Ellipticity 0.4785836E-02 Gb(Abramov) 0.2012441E+00 Vb(Abramov) -0.2593078E+00 Hb(Abramov) -0.5806365E-01 Ex_ueg -0.5266080E-01 Ec_ueg -0.7678773E-02 Delta_ex -0.6033354E-01 Delta_ec 0.1495952E-01 Delta_et -0.1969851E+00 Pxc 0.6857971E+01 Qxc -0.4033120E+01 3,-1 81 3 -1 0.272979 3.481737 1.060739 Rho 0.8961672E-01 |GRAD(Rho)| 0.1311517E-13 GRAD(Rho)x 0.2442010E-14 GRAD(Rho)y -0.1288359E-13 GRAD(Rho)z 0.2398120E-15 Laplacian 0.3625752E+00 (-1/4)Del**2(Rho)) -0.9064379E-01 Diamond 0.3910101E+00 Metallicity 0.3410857E+01 Ellipticity 0.1865155E-01 Gb(Abramov) 0.1119580E+00 Vb(Abramov) -0.1332723E+00 Hb(Abramov) -0.2131424E-01 Ex_ueg -0.2961901E-01 Ec_ueg -0.4700487E-02 Delta_ex -0.3437033E-01 Delta_ec 0.1021175E-01 Delta_et -0.1238870E+00 Pxc 0.6301263E+01 Qxc -0.3365763E+01 3,-1 82 3 -1 -0.054286 4.530765 0.047309 Rho 0.2198114E+00 |GRAD(Rho)| 0.1313899E-14 GRAD(Rho)x -0.3072087E-15 GRAD(Rho)y 0.1274371E-14 GRAD(Rho)z 0.8905366E-16 Laplacian 0.8239325E+00 (-1/4)Del**2(Rho)) -0.2059831E+00 Diamond 0.2621831E+01 Metallicity 0.6695842E+01 Ellipticity 0.1924967E-01 Gb(Abramov) 0.3671938E+00 Vb(Abramov) -0.5284045E+00 Hb(Abramov) -0.1612107E+00 Ex_ueg -0.9797576E-01 Ec_ueg -0.1305471E-01 Delta_ex -0.9730149E-01 Delta_ec 0.1867387E-01 Delta_et -0.2576398E+00 Pxc 0.7505014E+01 Qxc -0.5210569E+01 3,-1 83 3 +1 2.403007 0.089165 1.727867 Rho 0.4819199E-02 |GRAD(Rho)| 0.1168093E-14 GRAD(Rho)x 0.6616426E-16 GRAD(Rho)y 0.1111762E-14 GRAD(Rho)z 0.3522070E-15 Laplacian 0.1951315E-01 (-1/4)Del**2(Rho)) -0.4878289E-02 Diamond 0.4692356E-03 Metallicity 0.4855609E+00 Ellipticity -0.5696389E+01 Gb(Abramov) 0.3646977E-02 Vb(Abramov) -0.2415665E-02 Hb(Abramov) 0.1231312E-02 Ex_ueg -0.6011989E-03 Ec_ueg -0.1391405E-03 Delta_ex -0.9985971E-03 Delta_ec 0.6774301E-03 Delta_et -0.3612971E-02 Pxc 0.4320805E+01 Qxc -0.1474096E+01 3,+1 84 3 -1 0.115545 -1.566546 3.022686 Rho 0.1377880E+00 |GRAD(Rho)| 0.3908175E-15 GRAD(Rho)x -0.3782510E-15 GRAD(Rho)y 0.9385803E-16 GRAD(Rho)z 0.2924297E-16 Laplacian 0.5758065E+00 (-1/4)Del**2(Rho)) -0.1439516E+00 Diamond 0.1053895E+01 Metallicity 0.4399018E+01 Ellipticity 0.1339040E-01 Gb(Abramov) 0.2015087E+00 Vb(Abramov) -0.2590658E+00 Hb(Abramov) -0.5755709E-01 Ex_ueg -0.5256141E-01 Ec_ueg -0.7666415E-02 Delta_ex -0.6056795E-01 Delta_ec 0.1492081E-01 Delta_et -0.1961812E+00 Pxc 0.6856061E+01 Qxc -0.4059293E+01 3,-1 85 3 +1 0.685095 2.218933 1.362703 Rho 0.2251651E-01 |GRAD(Rho)| 0.9963862E-14 GRAD(Rho)x -0.8393686E-14 GRAD(Rho)y 0.2774067E-14 GRAD(Rho)z 0.4596643E-14 Laplacian 0.8344950E-01 (-1/4)Del**2(Rho)) -0.2086237E-01 Diamond 0.9572191E-02 Metallicity 0.1482602E+01 Ellipticity -0.4260621E+01 Gb(Abramov) 0.1906335E-01 Vb(Abramov) -0.1726432E-01 Hb(Abramov) 0.1799026E-02 Ex_ueg -0.4695910E-02 Ec_ueg -0.9645058E-03 Delta_ex -0.5062717E-02 Delta_ec 0.1443128E-02 Delta_et -0.1240619E-01 Pxc 0.4868721E+01 Qxc -0.3508154E+01 3,+1 86 3 +3 -0.003289 -0.009080 1.728244 Rho 0.3218121E-02 |GRAD(Rho)| 0.4049358E-17 GRAD(Rho)x -0.8303574E-18 GRAD(Rho)y 0.3758067E-17 GRAD(Rho)z -0.1258865E-17 Laplacian 0.1228796E-01 (-1/4)Del**2(Rho)) -0.3071990E-02 Diamond 0.5637804E-04 Metallicity 0.3933724E+00 Ellipticity -0.4934713E-01 Gb(Abramov) 0.2249399E-02 Vb(Abramov) -0.1426809E-02 Hb(Abramov) 0.8225906E-03 Ex_ueg -0.3509039E-03 Ec_ueg -0.7105612E-04 Delta_ex -0.3919569E-03 Delta_ec 0.8198132E-04 Delta_et -0.5163328E-03 Pxc 0.4938404E+01 Qxc -0.4781051E+01 3,+3 87 3 -1 0.021547 -3.472890 -0.986858 Rho 0.2234664E+00 |GRAD(Rho)| 0.3639732E-15 GRAD(Rho)x -0.4044074E-16 GRAD(Rho)y -0.4172823E-16 GRAD(Rho)z -0.3593046E-15 Laplacian 0.8739710E+00 (-1/4)Del**2(Rho)) -0.2184927E+00 Diamond 0.2803015E+01 Metallicity 0.6488386E+01 Ellipticity 0.8304323E-02 Gb(Abramov) 0.3819394E+00 Vb(Abramov) -0.5453860E+00 Hb(Abramov) -0.1634466E+00 Ex_ueg -0.1001540E+00 Ec_ueg -0.1330369E-01 Delta_ex -0.1034545E+00 Delta_ec 0.1936189E-01 Delta_et -0.2659517E+00 Pxc 0.7528285E+01 Qxc -0.5343202E+01 3,-1 88 3 -1 -0.053598 -4.544744 0.045214 Rho 0.2204625E+00 |GRAD(Rho)| 0.5052969E-15 GRAD(Rho)x 0.1372735E-15 GRAD(Rho)y 0.4768321E-15 GRAD(Rho)z -0.9545723E-16 Laplacian 0.8227856E+00 (-1/4)Del**2(Rho)) -0.2056964E+00 Diamond 0.2629096E+01 Metallicity 0.6738309E+01 Ellipticity 0.1900829E-01 Gb(Abramov) 0.3681386E+00 Vb(Abramov) -0.5305807E+00 Hb(Abramov) -0.1624422E+00 Ex_ueg -0.9836288E-01 Ec_ueg -0.1309900E-01 Delta_ex -0.9724983E-01 Delta_ec 0.1864902E-01 Delta_et -0.2574066E+00 Pxc 0.7509188E+01 Qxc -0.5214742E+01 3,-1 89 3 -1 0.272204 -3.489769 1.057217 Rho 0.8909203E-01 |GRAD(Rho)| 0.6835629E-16 GRAD(Rho)x 0.1715835E-16 GRAD(Rho)y -0.1966345E-16 GRAD(Rho)z -0.6317849E-16 Laplacian 0.3603491E+00 (-1/4)Del**2(Rho)) -0.9008727E-01 Diamond 0.3856524E+00 Metallicity 0.3398504E+01 Ellipticity 0.1691279E-01 Gb(Abramov) 0.1110852E+00 Vb(Abramov) -0.1320831E+00 Hb(Abramov) -0.2099791E-01 Ex_ueg -0.2938801E-01 Ec_ueg -0.4669168E-02 Delta_ex -0.3410903E-01 Delta_ec 0.1015443E-01 Delta_et -0.1230324E+00 Pxc 0.6294057E+01 Qxc -0.3359029E+01 3,-1 90 3 -1 0.438732 -2.445992 0.132996 Rho 0.5224132E-01 |GRAD(Rho)| 0.2591828E-15 GRAD(Rho)x 0.9728745E-16 GRAD(Rho)y 0.2385177E-15 GRAD(Rho)z 0.2863903E-16 Laplacian 0.1985257E+00 (-1/4)Del**2(Rho)) -0.4963143E-01 Diamond 0.1061125E+00 Metallicity 0.2534078E+01 Ellipticity 0.1750316E-01 Gb(Abramov) 0.5404927E-01 Vb(Abramov) -0.5846711E-01 Hb(Abramov) -0.4417840E-02 Ex_ueg -0.1442350E-01 Ec_ueg -0.2539135E-02 Delta_ex -0.1649410E-01 Delta_ec 0.5861979E-02 Delta_et -0.6250611E-01 Pxc 0.5680476E+01 Qxc -0.2813742E+01 3,-1 91 3 -1 0.432768 2.441395 0.141687 Rho 0.5513317E-01 |GRAD(Rho)| 0.8528025E-16 GRAD(Rho)x -0.5186467E-16 GRAD(Rho)y 0.6750344E-16 GRAD(Rho)z -0.5105068E-17 Laplacian 0.2101675E+00 (-1/4)Del**2(Rho)) -0.5254188E-01 Diamond 0.1209868E+00 Metallicity 0.2618600E+01 Ellipticity 0.1869806E-01 Gb(Abramov) 0.5795894E-01 Vb(Abramov) -0.6337601E-01 Hb(Abramov) -0.5417066E-02 Ex_ueg -0.1549776E-01 Ec_ueg -0.2700521E-02 Delta_ex -0.1770579E-01 Delta_ec 0.6210850E-02 Delta_et -0.6715387E-01 Pxc 0.5738804E+01 Qxc -0.2850783E+01 3,-1 92 3 -1 0.031908 3.457797 -0.983594 Rho 0.2231933E+00 |GRAD(Rho)| 0.9075132E-16 GRAD(Rho)x 0.4404571E-18 GRAD(Rho)y 0.6776264E-18 GRAD(Rho)z -0.9074772E-16 Laplacian 0.8733668E+00 (-1/4)Del**2(Rho)) -0.2183417E+00 Diamond 0.2797672E+01 Metallicity 0.6479651E+01 Ellipticity 0.7934605E-02 Gb(Abramov) 0.3813575E+00 Vb(Abramov) -0.5443732E+00 Hb(Abramov) -0.1630158E+00 Ex_ueg -0.9999075E-01 Ec_ueg -0.1328505E-01 Delta_ex -0.1033543E+00 Delta_ec 0.1936283E-01 Delta_et -0.2659805E+00 Pxc 0.7526560E+01 Qxc -0.5337768E+01 3,-1 93 3 -1 -0.776443 0.001902 -0.062484 Rho 0.1586476E+00 |GRAD(Rho)| 0.4538701E-15 GRAD(Rho)x 0.3226586E-15 GRAD(Rho)y 0.2791821E-17 GRAD(Rho)z -0.3191891E-15 Laplacian 0.3675012E+00 (-1/4)Del**2(Rho)) -0.9187529E-01 Diamond 0.8175505E+00 Metallicity 0.8717869E+01 Ellipticity 0.1430651E-02 Gb(Abramov) 0.1947430E+00 Vb(Abramov) -0.2976107E+00 Hb(Abramov) -0.1028677E+00 Ex_ueg -0.6343025E-01 Ec_ueg -0.8999364E-02 Delta_ex -0.4020939E-01 Delta_ec 0.9540103E-02 Delta_et -0.1288212E+00 Pxc 0.7048304E+01 Qxc -0.4214775E+01 3,-1 94 3 -1 1.898499 -1.598256 0.134376 Rho 0.5254028E-01 |GRAD(Rho)| 0.1200772E-15 GRAD(Rho)x 0.1058325E-15 GRAD(Rho)y -0.4245816E-16 GRAD(Rho)z -0.3762076E-16 Laplacian 0.1997611E+00 (-1/4)Del**2(Rho)) -0.4994026E-01 Diamond 0.1076191E+00 Metallicity 0.2542473E+01 Ellipticity 0.1796572E-01 Gb(Abramov) 0.5445547E-01 Vb(Abramov) -0.5897068E-01 Hb(Abramov) -0.4515207E-02 Ex_ueg -0.1453366E-01 Ec_ueg -0.2555765E-02 Delta_ex -0.1662132E-01 Delta_ec 0.5899258E-02 Delta_et -0.6299680E-01 Pxc 0.5686617E+01 Qxc -0.2817527E+01 3,-1 95 3 -1 0.382232 -0.661408 -0.060607 Rho 0.1588880E+00 |GRAD(Rho)| 0.1042977E-14 GRAD(Rho)x 0.5238865E-15 GRAD(Rho)y 0.7945034E-15 GRAD(Rho)z 0.4267420E-15 Laplacian 0.3673587E+00 (-1/4)Del**2(Rho)) -0.9183967E-01 Diamond 0.8196090E+00 Metallicity 0.8743286E+01 Ellipticity 0.1831919E-02 Gb(Abramov) 0.1950565E+00 Vb(Abramov) -0.2982734E+00 Hb(Abramov) -0.1032169E+00 Ex_ueg -0.6355843E-01 Ec_ueg -0.9014880E-02 Delta_ex -0.4021696E-01 Delta_ec 0.9547446E-02 Delta_et -0.1289827E+00 Pxc 0.7050391E+01 Qxc -0.4212326E+01 3,-1 96 3 -1 0.376040 0.673668 -0.053559 Rho 0.1608377E+00 |GRAD(Rho)| 0.7514312E-14 GRAD(Rho)x -0.3367098E-14 GRAD(Rho)y -0.6026429E-14 GRAD(Rho)z -0.2968112E-14 Laplacian 0.3741238E+00 (-1/4)Del**2(Rho)) -0.9353095E-01 Diamond 0.8461728E+00 Metallicity 0.8761482E+01 Ellipticity 0.2658832E-02 Gb(Abramov) 0.1989323E+00 Vb(Abramov) -0.3043336E+00 Hb(Abramov) -0.1054013E+00 Ex_ueg -0.6460045E-01 Ec_ueg -0.9140854E-02 Delta_ex -0.4107295E-01 Delta_ec 0.9680118E-02 Delta_et -0.1309614E+00 Pxc 0.7067222E+01 Qxc -0.4243022E+01 3,-1 97 3 -1 -0.001234 0.008930 -1.219144 Rho 0.2074109E+00 |GRAD(Rho)| 0.5134942E-15 GRAD(Rho)x 0.6776264E-19 GRAD(Rho)y 0.4065758E-17 GRAD(Rho)z 0.5134781E-15 Laplacian 0.6044795E+00 (-1/4)Del**2(Rho)) -0.1511199E+00 Diamond 0.1742232E+01 Metallicity 0.8284843E+01 Ellipticity 0.3826537E-03 Gb(Abramov) 0.3094140E+00 Vb(Abramov) -0.4677081E+00 Hb(Abramov) -0.1582941E+00 Ex_ueg -0.9067632E-01 Ec_ueg -0.1221549E-01 Delta_ex -0.6999209E-01 Delta_ec 0.1333081E-01 Delta_et -0.1810678E+00 Pxc 0.7423062E+01 Qxc -0.5250402E+01 3,-1 98 3 +3 1.775166 0.011204 1.313128 Rho 0.3719863E-02 |GRAD(Rho)| 0.3509980E-11 GRAD(Rho)x -0.3017781E-11 GRAD(Rho)y 0.9188518E-14 GRAD(Rho)z 0.1792447E-11 Laplacian 0.1512422E-01 (-1/4)Del**2(Rho)) -0.3781054E-02 Diamond 0.9594747E-04 Metallicity 0.4068976E+00 Ellipticity -0.1906740E+00 Gb(Abramov) 0.2777120E-02 Vb(Abramov) -0.1773185E-02 Hb(Abramov) 0.1003934E-02 Ex_ueg -0.4256843E-03 Ec_ueg -0.9224619E-04 Delta_ex -0.5167712E-03 Delta_ec 0.1291647E-03 Delta_et -0.7851256E-03 Pxc 0.4614654E+01 Qxc -0.4000870E+01 3,+3 99 3 -1 1.138657 -3.568381 -0.051709 Rho 0.1352996E+00 |GRAD(Rho)| 0.7337268E-15 GRAD(Rho)x 0.7283670E-15 GRAD(Rho)y 0.8638296E-16 GRAD(Rho)z 0.1935248E-16 Laplacian 0.5192770E+00 (-1/4)Del**2(Rho)) -0.1298193E+00 Diamond 0.9392854E+00 Metallicity 0.4731967E+01 Ellipticity 0.4220676E-01 Gb(Abramov) 0.1889296E+00 Vb(Abramov) -0.2480399E+00 Hb(Abramov) -0.5911032E-01 Ex_ueg -0.5129958E-01 Ec_ueg -0.7509227E-02 Delta_ex -0.5448854E-01 Delta_ec 0.1370805E-01 Delta_et -0.1801094E+00 Pxc 0.6831540E+01 Qxc -0.3974930E+01 3,-1 100 3 -1 0.940067 1.638823 1.596709 Rho 0.2688700E-01 |GRAD(Rho)| 0.8270097E-16 GRAD(Rho)x 0.1561323E-16 GRAD(Rho)y 0.6543674E-17 GRAD(Rho)z 0.8094972E-16 Laplacian 0.9726305E-01 (-1/4)Del**2(Rho)) -0.2431576E-01 Diamond 0.1927632E-01 Metallicity 0.1709631E+01 Ellipticity 0.8129819E-01 Gb(Abramov) 0.2313901E-01 Vb(Abramov) -0.2196225E-01 Hb(Abramov) 0.1176756E-02 Ex_ueg -0.5948966E-02 Ec_ueg -0.1184183E-02 Delta_ex -0.6682211E-02 Delta_ec 0.2568136E-02 Delta_et -0.2291030E-01 Pxc 0.5023688E+01 Qxc -0.2601970E+01 3,-1 101 3 -1 0.125862 1.562079 3.014899 Rho 0.1329802E+00 |GRAD(Rho)| 0.5963858E-16 GRAD(Rho)x -0.5476576E-16 GRAD(Rho)y -0.9778148E-17 GRAD(Rho)z -0.2149092E-16 Laplacian 0.5571375E+00 (-1/4)Del**2(Rho)) -0.1392844E+00 Diamond 0.9782232E+00 Metallicity 0.4285113E+01 Ellipticity 0.1267787E-01 Gb(Abramov) 0.1923311E+00 Vb(Abramov) -0.2453779E+00 Hb(Abramov) -0.5304675E-01 Ex_ueg -0.5013037E-01 Ec_ueg -0.7363072E-02 Delta_ex -0.5811458E-01 Delta_ec 0.1458418E-01 Delta_et -0.1907392E+00 Pxc 0.6808350E+01 Qxc -0.3984767E+01 3,-1 102 3 +1 1.417491 -2.445837 0.090308 Rho 0.2945562E-01 |GRAD(Rho)| 0.3496406E-12 GRAD(Rho)x 0.2578769E-12 GRAD(Rho)y 0.2344560E-12 GRAD(Rho)z 0.2790022E-13 Laplacian 0.1179339E+00 (-1/4)Del**2(Rho)) -0.2948348E-01 Diamond 0.1996563E-01 Metallicity 0.1641553E+01 Ellipticity -0.5965016E+01 Gb(Abramov) 0.2772210E-01 Vb(Abramov) -0.2596072E-01 Hb(Abramov) 0.1761379E-02 Ex_ueg -0.6718557E-02 Ec_ueg -0.1315562E-02 Delta_ex -0.7720162E-02 Delta_ec 0.2099635E-02 Delta_et -0.1927134E-01 Pxc 0.5106987E+01 Qxc -0.3676906E+01 3,+1 103 3 -1 1.299279 0.884005 3.022120 Rho 0.1366976E+00 |GRAD(Rho)| 0.4043851E-12 GRAD(Rho)x -0.4398014E-13 GRAD(Rho)y 0.4018911E-12 GRAD(Rho)z -0.8753445E-14 Laplacian 0.5714720E+00 (-1/4)Del**2(Rho)) -0.1428680E+00 Diamond 0.1037590E+01 Metallicity 0.4374074E+01 Ellipticity 0.1414466E-01 Gb(Abramov) 0.1993979E+00 Vb(Abramov) -0.2559278E+00 Hb(Abramov) -0.5652988E-01 Ex_ueg -0.5200751E-01 Ec_ueg -0.7597484E-02 Delta_ex -0.6001377E-01 Delta_ec 0.1486852E-01 Delta_et -0.1953181E+00 Pxc 0.6845360E+01 Qxc -0.4036297E+01 3,-1 104 3 -1 1.912407 1.615131 0.135437 Rho 0.4505026E-01 |GRAD(Rho)| 0.1239957E-15 GRAD(Rho)x 0.1211613E-15 GRAD(Rho)y 0.2030444E-16 GRAD(Rho)z -0.1681096E-16 Laplacian 0.1739708E+00 (-1/4)Del**2(Rho)) -0.4349270E-01 Diamond 0.7791507E-01 Metallicity 0.2259257E+01 Ellipticity 0.2400747E-01 Gb(Abramov) 0.4537200E-01 Vb(Abramov) -0.4725129E-01 Hb(Abramov) -0.1879295E-02 Ex_ueg -0.1183899E-01 Ec_ueg -0.2143154E-02 Delta_ex -0.1401861E-01 Delta_ec 0.5309406E-02 Delta_et -0.5449571E-01 Pxc 0.5524097E+01 Qxc -0.2640335E+01 3,-1 105 3 +1 1.576209 2.354348 0.097002 Rho 0.2802507E-01 |GRAD(Rho)| 0.7796747E-16 GRAD(Rho)x -0.5616717E-16 GRAD(Rho)y -0.5219380E-16 GRAD(Rho)z 0.1414153E-16 Laplacian 0.1101938E+00 (-1/4)Del**2(Rho)) -0.2754845E-01 Diamond 0.1637540E-01 Metallicity 0.1616964E+01 Ellipticity -0.3645930E+01 Gb(Abramov) 0.2578978E-01 Vb(Abramov) -0.2403110E-01 Hb(Abramov) 0.1758675E-02 Ex_ueg -0.6287055E-02 Ec_ueg -0.1242195E-02 Delta_ex -0.7020670E-02 Delta_ec 0.1787975E-02 Delta_et -0.1623760E-01 Pxc 0.5061246E+01 Qxc -0.3926605E+01 3,+1 106 3 +1 1.672459 -2.897686 1.252592 Rho 0.1211183E-01 |GRAD(Rho)| 0.1946969E-16 GRAD(Rho)x 0.1049865E-16 GRAD(Rho)y 0.1165735E-16 GRAD(Rho)z 0.1153054E-16 Laplacian 0.5668986E-01 (-1/4)Del**2(Rho)) -0.1417247E-01 Diamond 0.1977745E-02 Metallicity 0.7764689E+00 Ellipticity -0.1194056E+01 Gb(Abramov) 0.1128239E-01 Vb(Abramov) -0.8392315E-02 Hb(Abramov) 0.2890076E-02 Ex_ueg -0.2054304E-02 Ec_ueg -0.4647339E-03 Delta_ex -0.2701219E-02 Delta_ec 0.5712782E-03 Delta_et -0.4419188E-02 Pxc 0.4420388E+01 Qxc -0.4728377E+01 3,+1 107 3 -1 1.287730 2.224704 3.800032 Rho 0.2244241E+00 |GRAD(Rho)| 0.7830516E-13 GRAD(Rho)x -0.1461659E-13 GRAD(Rho)y -0.2632345E-13 GRAD(Rho)z -0.7228506E-13 Laplacian 0.8081803E+00 (-1/4)Del**2(Rho)) -0.2020451E+00 Diamond 0.2654938E+01 Metallicity 0.7066767E+01 Ellipticity 0.8363463E-03 Gb(Abramov) 0.3726643E+00 Vb(Abramov) -0.5432835E+00 Hb(Abramov) -0.1706192E+00 Ex_ueg -0.1007267E+00 Ec_ueg -0.1336905E-01 Delta_ex -0.9606152E-01 Delta_ec 0.1839725E-01 Delta_et -0.2548745E+00 Pxc 0.7534319E+01 Qxc -0.5221515E+01 3,-1 108 3 +3 1.514427 -2.624214 1.113262 Rho 0.1165300E-01 |GRAD(Rho)| 0.1190751E-16 GRAD(Rho)x -0.1908716E-17 GRAD(Rho)y -0.2208346E-17 GRAD(Rho)z -0.1154421E-16 Laplacian 0.5318004E-01 (-1/4)Del**2(Rho)) -0.1329501E-01 Diamond 0.1100694E-02 Metallicity 0.7761171E+00 Ellipticity -0.5885705E+00 Gb(Abramov) 0.1058309E-01 Vb(Abramov) -0.7871164E-02 Hb(Abramov) 0.2711923E-02 Ex_ueg -0.1951201E-02 Ec_ueg -0.4435739E-03 Delta_ex -0.2309559E-02 Delta_ec 0.1826088E-03 Delta_et -0.1755579E-02 Pxc 0.4398817E+01 Qxc -0.1264758E+02 3,+3 109 3 -1 1.984990 1.989392 2.458391 Rho 0.1756928E+00 |GRAD(Rho)| 0.6774894E-12 GRAD(Rho)x -0.5727707E-12 GRAD(Rho)y -0.4390357E-13 GRAD(Rho)z 0.3591630E-12 Laplacian 0.6820983E+00 (-1/4)Del**2(Rho)) -0.1705246E+00 Diamond 0.1668171E+01 Metallicity 0.5567873E+01 Ellipticity 0.3699655E-01 Gb(Abramov) 0.2719263E+00 Vb(Abramov) -0.3733279E+00 Hb(Abramov) -0.1014017E+00 Ex_ueg -0.7267587E-01 Ec_ueg -0.1010804E-01 Delta_ex -0.7615929E-01 Delta_ec 0.1657859E-01 Delta_et -0.2249637E+00 Pxc 0.7189909E+01 Qxc -0.4593833E+01 3,-1 110 3 -1 2.883404 -1.975452 1.059372 Rho 0.8904295E-01 |GRAD(Rho)| 0.8893387E-16 GRAD(Rho)x 0.4980554E-17 GRAD(Rho)y 0.1320567E-16 GRAD(Rho)z -0.8780682E-16 Laplacian 0.3596788E+00 (-1/4)Del**2(Rho)) -0.8991969E-01 Diamond 0.3845417E+00 Metallicity 0.3401713E+01 Ellipticity 0.1768915E-01 Gb(Abramov) 0.1109266E+00 Vb(Abramov) -0.1319335E+00 Hb(Abramov) -0.2100693E-01 Ex_ueg -0.2936643E-01 Ec_ueg -0.4666240E-02 Delta_ex -0.3403852E-01 Delta_ec 0.1013185E-01 Delta_et -0.1227397E+00 Pxc 0.6293382E+01 Qxc -0.3359556E+01 3,-1 111 3 -1 1.967503 -1.985850 2.447771 Rho 0.1700100E+00 |GRAD(Rho)| 0.5231829E-13 GRAD(Rho)x 0.1689396E-13 GRAD(Rho)y -0.4530632E-13 GRAD(Rho)z -0.1997836E-13 Laplacian 0.6608317E+00 (-1/4)Del**2(Rho)) -0.1652079E+00 Diamond 0.1554934E+01 Metallicity 0.5440593E+01 Ellipticity 0.3362364E-01 Gb(Abramov) 0.2599434E+00 Vb(Abramov) -0.3546790E+00 Hb(Abramov) -0.9473553E-01 Ex_ueg -0.6955860E-01 Ec_ueg -0.9736515E-02 Delta_ex -0.7319088E-01 Delta_ec 0.1621988E-01 Delta_et -0.2193405E+00 Pxc 0.7144097E+01 Qxc -0.4512417E+01 3,-1 112 3 +1 0.684854 -2.221614 1.348812 Rho 0.2192794E-01 |GRAD(Rho)| 0.1927473E-16 GRAD(Rho)x -0.3101718E-17 GRAD(Rho)y -0.2505415E-17 GRAD(Rho)z 0.1885782E-16 Laplacian 0.8102795E-01 (-1/4)Del**2(Rho)) -0.2025699E-01 Diamond 0.9057568E-02 Metallicity 0.1460970E+01 Ellipticity -0.4440901E+01 Gb(Abramov) 0.1843713E-01 Vb(Abramov) -0.1661728E-01 Hb(Abramov) 0.1819854E-02 Ex_ueg -0.4532962E-02 Ec_ueg -0.9353203E-03 Delta_ex -0.4893877E-02 Delta_ec 0.1423301E-02 Delta_et -0.1214796E-01 Pxc 0.4846427E+01 Qxc -0.3438400E+01 3,+1 113 3 -1 3.215549 0.895349 0.155902 Rho 0.1269576E+00 |GRAD(Rho)| 0.3015996E-15 GRAD(Rho)x 0.2014007E-15 GRAD(Rho)y 0.2189275E-15 GRAD(Rho)z 0.4970728E-16 Laplacian 0.5222421E+00 (-1/4)Del**2(Rho)) -0.1305605E+00 Diamond 0.8618162E+00 Metallicity 0.4231613E+01 Ellipticity 0.3496469E-02 Gb(Abramov) 0.1791206E+00 Vb(Abramov) -0.2276807E+00 Hb(Abramov) -0.4856009E-01 Ex_ueg -0.4712631E-01 Ec_ueg -0.6985228E-02 Delta_ex -0.5380163E-01 Delta_ec 0.1370129E-01 Delta_et -0.1776276E+00 Pxc 0.6746567E+01 Qxc -0.3926757E+01 3,-1 114 3 -1 3.015055 1.761016 -0.978981 Rho 0.2131421E+00 |GRAD(Rho)| 0.5827457E-15 GRAD(Rho)x 0.9529459E-16 GRAD(Rho)y 0.7006657E-16 GRAD(Rho)z -0.5706156E-15 Laplacian 0.8262551E+00 (-1/4)Del**2(Rho)) -0.2065638E+00 Diamond 0.2505322E+01 Metallicity 0.6342803E+01 Ellipticity 0.1073889E-01 Gb(Abramov) 0.3560747E+00 Vb(Abramov) -0.5055857E+00 Hb(Abramov) -0.1495109E+00 Ex_ueg -0.9403239E-01 Ec_ueg -0.1260230E-01 Delta_ex -0.9662683E-01 Delta_ec 0.1857595E-01 Delta_et -0.2546196E+00 Pxc 0.7461526E+01 Qxc -0.5201718E+01 3,-1 115 3 -1 2.904952 1.987463 1.059009 Rho 0.7778008E-01 |GRAD(Rho)| 0.1521342E-14 GRAD(Rho)x 0.6934316E-15 GRAD(Rho)y -0.8069535E-16 GRAD(Rho)z -0.1351710E-14 Laplacian 0.3147398E+00 (-1/4)Del**2(Rho)) -0.7868494E-01 Diamond 0.2844857E+00 Metallicity 0.3102955E+01 Ellipticity 0.1857193E-01 Gb(Abramov) 0.9314927E-01 Vb(Abramov) -0.1076136E+00 Hb(Abramov) -0.1446433E-01 Ex_ueg -0.2452127E-01 Ec_ueg -0.4000041E-02 Delta_ex -0.2885284E-01 Delta_ec 0.9070584E-02 Delta_et -0.1066585E+00 Pxc 0.6130254E+01 Qxc -0.3180924E+01 3,-1 116 3 -1 2.541235 2.770195 -0.050694 Rho 0.1264540E+00 |GRAD(Rho)| 0.4235055E-15 GRAD(Rho)x -0.3106171E-15 GRAD(Rho)y 0.2509793E-15 GRAD(Rho)z 0.1410082E-15 Laplacian 0.4788053E+00 (-1/4)Del**2(Rho)) -0.1197013E+00 Diamond 0.7912384E+00 Metallicity 0.4585028E+01 Ellipticity 0.4964739E-01 Gb(Abramov) 0.1712732E+00 Vb(Abramov) -0.2228451E+00 Hb(Abramov) -0.5157187E-01 Ex_ueg -0.4687723E-01 Ec_ueg -0.6953742E-02 Delta_ex -0.4934049E-01 Delta_ec 0.1268229E-01 Delta_et -0.1645050E+00 Pxc 0.6741295E+01 Qxc -0.3890502E+01 3,-1 117 3 -1 3.204289 -0.875033 0.163624 Rho 0.1400210E+00 |GRAD(Rho)| 0.6449207E-13 GRAD(Rho)x -0.3428335E-14 GRAD(Rho)y -0.6331602E-13 GRAD(Rho)z -0.1177093E-13 Laplacian 0.5773050E+00 (-1/4)Del**2(Rho)) -0.1443262E+00 Diamond 0.1082745E+01 Metallicity 0.4506748E+01 Ellipticity 0.5520797E-02 Gb(Abramov) 0.2046245E+00 Vb(Abramov) -0.2649228E+00 Hb(Abramov) -0.6029827E-01 Ex_ueg -0.5370022E-01 Ec_ueg -0.7807809E-02 Delta_ex -0.6102362E-01 Delta_ec 0.1500858E-01 Delta_et -0.1980415E+00 Pxc 0.6877758E+01 Qxc -0.4065916E+01 3,-1 118 3 -1 -3.666405 -0.802026 -0.044716 Rho 0.1336906E+00 |GRAD(Rho)| 0.1428016E-15 GRAD(Rho)x -0.1427488E-15 GRAD(Rho)y 0.4065758E-19 GRAD(Rho)z 0.3883646E-17 Laplacian 0.5131397E+00 (-1/4)Del**2(Rho)) -0.1282849E+00 Diamond 0.9148455E+00 Metallicity 0.4694029E+01 Ellipticity 0.4196940E-01 Gb(Abramov) 0.1858855E+00 Vb(Abramov) -0.2434860E+00 Hb(Abramov) -0.5760055E-01 Ex_ueg -0.5048778E-01 Ec_ueg -0.7407802E-02 Delta_ex -0.5368815E-01 Delta_ec 0.1358296E-01 Delta_et -0.1781206E+00 Pxc 0.6815487E+01 Qxc -0.3952609E+01 3,-1 119 3 -1 -3.025808 -1.719370 -0.981524 Rho 0.2231180E+00 |GRAD(Rho)| 0.8636843E-13 GRAD(Rho)x -0.1468864E-13 GRAD(Rho)y -0.2118371E-14 GRAD(Rho)z 0.8508385E-13 Laplacian 0.8724424E+00 (-1/4)Del**2(Rho)) -0.2181106E+00 Diamond 0.2792068E+01 Metallicity 0.6482873E+01 Ellipticity 0.8355411E-02 Gb(Abramov) 0.3810709E+00 Vb(Abramov) -0.5440313E+00 Hb(Abramov) -0.1629603E+00 Ex_ueg -0.9994581E-01 Ec_ueg -0.1327992E-01 Delta_ex -0.1032270E+00 Delta_ec 0.1932841E-01 Delta_et -0.2654388E+00 Pxc 0.7526084E+01 Qxc -0.5340689E+01 3,-1 120 3 -1 -2.370895 2.327999 0.156180 Rho 0.1376261E+00 |GRAD(Rho)| 0.2111930E-13 GRAD(Rho)x -0.2005691E-13 GRAD(Rho)y 0.6610408E-14 GRAD(Rho)z 0.2183549E-15 Laplacian 0.5702769E+00 (-1/4)Del**2(Rho)) -0.1425692E+00 Diamond 0.1048390E+01 Metallicity 0.4432978E+01 Ellipticity 0.3098067E-02 Gb(Abramov) 0.2003805E+00 Vb(Abramov) -0.2581918E+00 Hb(Abramov) -0.5781129E-01 Ex_ueg -0.5247908E-01 Ec_ueg -0.7656176E-02 Delta_ex -0.6003720E-01 Delta_ec 0.1490320E-01 Delta_et -0.1961610E+00 Pxc 0.6854477E+01 Qxc -0.4028477E+01 3,-1 121 3 -1 -2.709109 0.717971 2.448143 Rho 0.1707538E+00 |GRAD(Rho)| 0.5887202E-15 GRAD(Rho)x 0.1011019E-15 GRAD(Rho)y -0.3712850E-15 GRAD(Rho)z 0.4455529E-15 Laplacian 0.6636930E+00 (-1/4)Del**2(Rho)) -0.1659232E+00 Diamond 0.1570334E+01 Metallicity 0.5456699E+01 Ellipticity 0.3391277E-01 Gb(Abramov) 0.2615144E+00 Vb(Abramov) -0.3571055E+00 Hb(Abramov) -0.9559113E-01 Ex_ueg -0.6996470E-01 Ec_ueg -0.9785040E-02 Delta_ex -0.7359190E-01 Delta_ec 0.1627858E-01 Delta_et -0.2202643E+00 Pxc 0.7150171E+01 Qxc -0.4520781E+01 3,-1 122 3 -1 0.731942 -2.701710 2.446787 Rho 0.1705145E+00 |GRAD(Rho)| 0.3349128E-15 GRAD(Rho)x 0.1536043E-15 GRAD(Rho)y 0.2916504E-15 GRAD(Rho)z 0.5926520E-16 Laplacian 0.6634512E+00 (-1/4)Del**2(Rho)) -0.1658628E+00 Diamond 0.1566792E+01 Metallicity 0.5445941E+01 Ellipticity 0.3386360E-01 Gb(Abramov) 0.2611217E+00 Vb(Abramov) -0.3563806E+00 Hb(Abramov) -0.9525890E-01 Ex_ueg -0.6983397E-01 Ec_ueg -0.9769422E-02 Delta_ex -0.7353654E-01 Delta_ec 0.1627365E-01 Delta_et -0.2201484E+00 Pxc 0.7148219E+01 Qxc -0.4518749E+01 3,-1 123 3 -1 2.996150 -1.746063 -0.984547 Rho 0.2228835E+00 |GRAD(Rho)| 0.3882941E-15 GRAD(Rho)x -0.5999026E-16 GRAD(Rho)y 0.5624299E-17 GRAD(Rho)z -0.3835907E-15 Laplacian 0.8713371E+00 (-1/4)Del**2(Rho)) -0.2178343E+00 Diamond 0.2786623E+01 Metallicity 0.6479726E+01 Ellipticity 0.7193755E-02 Gb(Abramov) 0.3804739E+00 Vb(Abramov) -0.5431136E+00 Hb(Abramov) -0.1626397E+00 Ex_ueg -0.9980574E-01 Ec_ueg -0.1326393E-01 Delta_ex -0.1030776E+00 Delta_ec 0.1932678E-01 Delta_et -0.2654732E+00 Pxc 0.7524600E+01 Qxc -0.5333407E+01 3,-1 124 3 -1 2.522082 -2.765002 -0.050473 Rho 0.1331923E+00 |GRAD(Rho)| 0.3711265E-15 GRAD(Rho)x -0.3498449E-15 GRAD(Rho)y -0.1237888E-15 GRAD(Rho)z -0.4445652E-17 Laplacian 0.5116557E+00 (-1/4)Del**2(Rho)) -0.1279139E+00 Diamond 0.9075946E+00 Metallicity 0.4678434E+01 Ellipticity 0.4161877E-01 Gb(Abramov) 0.1850154E+00 Vb(Abramov) -0.2421169E+00 Hb(Abramov) -0.5710151E-01 Ex_ueg -0.5023702E-01 Ec_ueg -0.7376424E-02 Delta_ex -0.5347860E-01 Delta_ec 0.1354491E-01 Delta_et -0.1774938E+00 Pxc 0.6810484E+01 Qxc -0.3948244E+01 3,-1 125 3 -1 3.979076 2.229491 0.038953 Rho 0.2099468E+00 |GRAD(Rho)| 0.4667205E-15 GRAD(Rho)x -0.4292356E-15 GRAD(Rho)y -0.1800318E-15 GRAD(Rho)z -0.3425401E-16 Laplacian 0.7763003E+00 (-1/4)Del**2(Rho)) -0.1940751E+00 Diamond 0.2343129E+01 Metallicity 0.6583126E+01 Ellipticity 0.1704443E-01 Gb(Abramov) 0.3423201E+00 Vb(Abramov) -0.4905652E+00 Hb(Abramov) -0.1482451E+00 Ex_ueg -0.9215750E-01 Ec_ueg -0.1238641E-01 Delta_ex -0.9063299E-01 Delta_ec 0.1788708E-01 Delta_et -0.2463144E+00 Pxc 0.7440208E+01 Qxc -0.5066951E+01 3,-1 126 3 -1 3.961708 -2.218910 0.047871 Rho 0.2202203E+00 |GRAD(Rho)| 0.2296262E-14 GRAD(Rho)x 0.4926615E-15 GRAD(Rho)y -0.2113273E-14 GRAD(Rho)z -0.7511217E-15 Laplacian 0.8223364E+00 (-1/4)Del**2(Rho)) -0.2055841E+00 Diamond 0.2624501E+01 Metallicity 0.6729653E+01 Ellipticity 0.1836729E-01 Gb(Abramov) 0.3676410E+00 Vb(Abramov) -0.5296979E+00 Hb(Abramov) -0.1620569E+00 Ex_ueg -0.9821887E-01 Ec_ueg -0.1308253E-01 Delta_ex -0.9717099E-01 Delta_ec 0.1864800E-01 Delta_et -0.2573897E+00 Pxc 0.7507637E+01 Qxc -0.5210799E+01 3,-1 127 3 -1 -3.669875 0.795632 -0.047736 Rho 0.1351693E+00 |GRAD(Rho)| 0.3213824E-14 GRAD(Rho)x 0.7628175E-15 GRAD(Rho)y 0.3120659E-14 GRAD(Rho)z -0.9088081E-16 Laplacian 0.5186406E+00 (-1/4)Del**2(Rho)) -0.1296601E+00 Diamond 0.9369530E+00 Metallicity 0.4730170E+01 Ellipticity 0.4276861E-01 Gb(Abramov) 0.1886592E+00 Vb(Abramov) -0.2476582E+00 Hb(Abramov) -0.5899904E-01 Ex_ueg -0.5123371E-01 Ec_ueg -0.7501006E-02 Delta_ex -0.5440799E-01 Delta_ec 0.1369246E-01 Delta_et -0.1798731E+00 Pxc 0.6830245E+01 Qxc -0.3973574E+01 3,-1 128 3 -1 -3.030713 1.713413 -0.987368 Rho 0.2233697E+00 |GRAD(Rho)| 0.5573850E-15 GRAD(Rho)x -0.2529037E-15 GRAD(Rho)y 0.1140084E-15 GRAD(Rho)z 0.4834457E-15 Laplacian 0.8733396E+00 (-1/4)Del**2(Rho)) -0.2183349E+00 Diamond 0.2799322E+01 Metallicity 0.6488391E+01 Ellipticity 0.8063789E-02 Gb(Abramov) 0.3816636E+00 Vb(Abramov) -0.5449924E+00 Hb(Abramov) -0.1633287E+00 Ex_ueg -0.1000961E+00 Ec_ueg -0.1329709E-01 Delta_ex -0.1033669E+00 Delta_ec 0.1934814E-01 Delta_et -0.2657487E+00 Pxc 0.7527674E+01 Qxc -0.5342471E+01 3,-1 129 3 -1 0.739868 2.699622 2.446305 Rho 0.1700483E+00 |GRAD(Rho)| 0.9857875E-14 GRAD(Rho)x 0.4945832E-14 GRAD(Rho)y -0.6247851E-14 GRAD(Rho)z 0.5803517E-14 Laplacian 0.6597763E+00 (-1/4)Del**2(Rho)) -0.1649441E+00 Diamond 0.1555084E+01 Metallicity 0.5451344E+01 Ellipticity 0.3309680E-01 Gb(Abramov) 0.2598239E+00 Vb(Abramov) -0.3547037E+00 Hb(Abramov) -0.9487980E-01 Ex_ueg -0.6957952E-01 Ec_ueg -0.9739015E-02 Delta_ex -0.7309676E-01 Delta_ec 0.1622634E-01 Delta_et -0.2195255E+00 Pxc 0.7144411E+01 Qxc -0.4504822E+01 3,-1 130 3 -1 1.281732 -2.228928 3.801052 Rho 0.2249213E+00 |GRAD(Rho)| 0.4961060E-13 GRAD(Rho)x -0.9890594E-14 GRAD(Rho)y 0.1721502E-13 GRAD(Rho)z -0.4546461E-13 Laplacian 0.8082187E+00 (-1/4)Del**2(Rho)) -0.2020547E+00 Diamond 0.2662249E+01 Metallicity 0.7092542E+01 Ellipticity 0.5269599E-04 Gb(Abramov) 0.3735500E+00 Vb(Abramov) -0.5450454E+00 Hb(Abramov) -0.1714953E+00 Ex_ueg -0.1010243E+00 Ec_ueg -0.1340300E-01 Delta_ex -0.9612173E-01 Delta_ec 0.1838760E-01 Delta_et -0.2547766E+00 Pxc 0.7537441E+01 Qxc -0.5227530E+01 3,-1 131 3 -1 1.291850 -0.887634 3.024063 Rho 0.1373005E+00 |GRAD(Rho)| 0.2692517E-15 GRAD(Rho)x 0.5515201E-16 GRAD(Rho)y 0.2635424E-15 GRAD(Rho)z -0.3100141E-18 Laplacian 0.5746486E+00 (-1/4)Del**2(Rho)) -0.1436621E+00 Diamond 0.1048116E+01 Metallicity 0.4381919E+01 Ellipticity 0.1253622E-01 Gb(Abramov) 0.2006941E+00 Vb(Abramov) -0.2577260E+00 Hb(Abramov) -0.5703194E-01 Ex_ueg -0.5231359E-01 Ec_ueg -0.7635588E-02 Delta_ex -0.6040320E-01 Delta_ec 0.1491980E-01 Delta_et -0.1960940E+00 Pxc 0.6851286E+01 Qxc -0.4048525E+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 90 75 87 89 99 88 126 91 92 80 77 81 82 63 73 68 58 121 64 94 117 123 110 124 107 100 103 101 109 129 53 52 128 120 127 50 61 119 67 118 48 47 74 131 84 111 122 130 104 113 114 125 115 116 95 97 96 93 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 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 2.359361 1.946355 1.769564 2.133508 1.966581 1.775687 1.776103 2.336661 1.770053 1.944948 1.974108 2.131122 1.776762 2.664910 1.954829 1.942441 1.877022 1.874610 1.768666 2.356914 1.939891 1.770639 2.133893 1.972790 1.769179 2.647570 1.950726 1.961773 1.863880 1.876431 1.775747 2.355550 1.769761 1.946094 1.967012 2.134869 2.349364 1.770240 1.943839 1.971366 2.133990 1.775940 2.663758 1.949033 1.947826 1.876402 1.875110 1.768385 2.402689 1.955068 1.761430 1.768123 2.168546 1.971330 1.769907 1.646038 1.764651 1.770396 2.360966 1.946724 1.769606 2.133984 1.967093 1.775706 1.776119 2.338232 1.770097 1.945316 1.974598 2.131594 1.776779 2.666435 1.955290 1.942920 1.877436 1.874998 1.768674 2.358511 1.940306 1.770682 2.134372 1.973279 1.769184 2.649078 1.951196 1.962230 1.864237 1.876823 1.775765 2.357124 1.769801 1.946424 1.967502 2.135346 2.350933 1.770281 1.944212 1.971874 2.134469 1.775960 2.665292 1.949464 1.948306 1.876808 1.875503 1.768388 2.404247 1.955588 1.761538 1.768161 2.169185 1.972026 1.769930 1.646040 1.764672 1.770421 28 25 24 26 25 24 23 29 24 25 25 26 25 29 25 27 25 22 24 29 26 22 27 23 24 29 26 27 24 23 24 29 22 23 23 27 28 23 25 24 28 24 29 23 26 26 22 21 27 25 23 23 26 25 24 22 24 24 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 W O W W W W W O O W W Mo O O O O O O O O O O O O O O O O O O O O O O O As O O O O O O O O 2.3255 -0.8966 2.3166 2.3754 2.3195 2.3683 2.3251 -0.8962 -0.8967 2.3253 2.3763 2.1473 -1.0796 -0.9256 -1.0741 -1.0814 -0.8479 -0.9624 -0.8479 -0.9847 -0.7705 -0.9851 -0.8474 -0.9925 -0.9926 -0.8484 -0.9844 -0.8479 -0.9958 -0.8224 -0.9701 -1.0167 -0.9961 -0.9798 -0.9967 2.1499 -0.8968 -0.9957 -1.0160 -0.9958 -0.8969 -0.8951 -0.8969 -0.8960 2.1383 1.9468 2.1410 2.1110 2.1377 2.1112 2.1373 1.9483 1.9470 2.1375 2.1102 2.0223 1.9318 1.9502 1.9338 1.9314 1.9499 1.9302 1.9496 1.9259 1.9620 1.9258 1.9500 1.9263 1.9263 1.9497 1.9259 1.9499 1.9354 1.9572 1.9372 1.9335 1.9354 1.9360 1.9354 0.8993 1.9469 1.9355 1.9335 1.9361 1.9471 1.9487 1.9470 1.9486 6.1155 4.9203 6.1180 6.1042 6.1157 6.1066 6.1155 4.9173 4.9201 6.1155 6.1039 6.1250 5.1161 4.9440 5.1086 5.1181 4.8673 5.0060 4.8674 5.0304 4.7799 5.0310 4.8666 5.0381 5.0382 4.8679 5.0303 4.8673 5.0321 4.8381 5.0057 5.0530 5.0323 5.0160 5.0331 1.4154 4.9203 5.0318 5.0524 5.0313 4.9203 4.9158 4.9205 4.9168 3.3915 0.0296 3.3951 3.3797 3.3979 3.3841 3.3929 0.0306 0.0296 3.3925 3.3798 3.7054 0.0318 0.0314 0.0317 0.0319 0.0308 0.0262 0.0308 0.0284 0.0287 0.0283 0.0309 0.0282 0.0281 0.0309 0.0282 0.0308 0.0283 0.0272 0.0272 0.0302 0.0284 0.0279 0.0282 10.5355 0.0296 0.0284 0.0301 0.0284 0.0296 0.0307 0.0295 0.0306 14.0293 0.0000 14.0293 14.0298 14.0292 14.0298 14.0293 0.0000 0.0000 14.0293 14.0298 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 W O W W W W W O O W W Mo O O O O O O O O O O O O O O O O O O O O O O O As O O O O O O O O 2.476940 -0.960847 2.477810 2.483402 2.475516 2.483921 2.476743 -0.957204 -0.960918 2.477466 2.484189 3.144584 -1.085667 -1.023128 -1.125903 -1.086008 -0.920586 -1.118933 -0.920788 -1.011176 -1.064659 -1.011958 -0.919780 -1.005022 -1.005295 -0.920897 -1.012126 -0.920334 -1.017648 -1.111087 -1.083501 -1.012612 -1.017646 -1.119703 -1.018666 2.274526 -0.961302 -1.017831 -1.012646 -1.017132 -0.960765 -0.955604 -0.961029 -0.956696 1.938645 -0.892979 1.941194 1.910532 1.941844 1.913899 1.938425 -0.888082 -0.895547 1.938152 1.911448 2.343117 -0.707851 -0.879720 -0.764103 -0.704740 -0.834994 -0.828460 -0.835195 -0.748761 -0.874203 -0.751632 -0.833517 -0.723037 -0.721668 -0.835376 -0.750502 -0.834226 -0.863318 -0.935561 -0.934816 -0.835646 -0.866840 -0.918218 -0.868203 1.780924 -0.896286 -0.867219 -0.834693 -0.865661 -0.895376 -0.889482 -0.891719 -0.890547 2.035913 -0.868093 2.036165 2.016026 2.035889 2.023518 2.035387 -0.851938 -0.870804 2.035704 2.022758 2.444366 -0.787523 -0.807152 -0.830927 -0.794729 -0.841507 -0.926501 -0.842202 -0.856038 -0.882025 -0.853392 -0.842812 -0.820881 -0.821205 -0.842463 -0.853131 -0.841951 -0.883850 -0.915714 -0.949963 -0.893131 -0.888988 -0.984534 -0.888793 1.738373 -0.871463 -0.887862 -0.895117 -0.887959 -0.871043 -0.852628 -0.863840 -0.853939 1.46612590 0.71357693 -27.42878138 27.47720447 -42.96399981 3.18771460 -1.52934451 -46.41753764 -1.33108450 89.38153744 -303.9777 354.4873 12.9591 -357.8285 -101.0243 -395.3841 Jun10-2024 15:28:09 Nodes: 1 Procs: 1 Jun10-2024 15:28:11 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:17 Nodes: 1 Procs: 1 Jun10-2024 15:28:21 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Jun10-2024 15:28:28 Nodes: 1 Procs: 1 Jun10-2024 15:28:33 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun10-2024 15:28:39 Nodes: 1 Procs: 1 Jun10-2024 15:28:45 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun10-2024 15:29:05 Nodes: 1 Procs: 5 *** (NO TITLE) *** -9 -14.04759610 -14.38066670 -14.40660396 -14.50065849 -14.51116458 -14.51786538 -14.52140779 -14.52481473 -14.52574555 -14.52757289 -14.52842509 -14.52918211 -14.52986042 -14.53010165 -14.53018857 -14.53020498 -14.53009730 GEOMETRY CONVERGED