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) 1.49 0.05 2.74 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 15:28:12 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 2.01 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 15:28:12 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:17 Nodes: 1 Procs: 1 Jun10-2024 15:28:22 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:29 Arsenic (TZP, 3p frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.98 0.06 1.40 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 15:28:12 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:17 Nodes: 1 Procs: 1 Jun10-2024 15:28:22 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Jun10-2024 15:28:29 Nodes: 1 Procs: 1 Jun10-2024 15:28:34 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:41 Arsenic (TZP, 3p frozen) c5-45 c5-45 c5-45 c5-45 c5-45 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 2.68 0.07 3.08 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 15:28:12 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:17 Nodes: 1 Procs: 1 Jun10-2024 15:28:22 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Jun10-2024 15:28:29 Nodes: 1 Procs: 1 Jun10-2024 15:28:34 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun10-2024 15:28:41 Nodes: 1 Procs: 1 Jun10-2024 15:28:46 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:29:06 Arsenic (TZP, 3p frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 2137.5629999999987 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-1.893127 1.101963 1.130778 0.501282 -1.535775 0.386369 0.531793 -3.040777 -0.763863 -1.993521 3.144985 -0.740800 0.108318 1.103807 -2.674375 4.546569 1.504220 -0.273259 3.152139 -2.867379 0.384050 4.553499 -0.988452 -1.164500 3.155083 0.844317 2.977964 -1.982741 -2.192275 -2.361559 0.059886 -0.923383 3.084890 0.090038 1.261669 5.004969 -0.201627 -0.512397 1.439265 3.150445 2.166584 -2.203732 -1.971297 2.149058 -2.718730 1.946287 5.228665 1.142846 0.311132 3.257766 1.374319 2.264117 -3.754064 1.252947 -0.313331 -0.440820 -3.504606 2.262453 2.951126 2.642321 -0.297035 -3.443578 -0.508222 1.967705 -4.959990 -1.410238 -0.177976 -2.820653 2.131082 2.267470 0.828209 -3.877182 -0.295423 1.280988 3.218889 1.938914 -1.610035 -5.102295 0.300346 -3.359242 -0.768440 -0.294939 -0.012657 -0.002102 -0.256131 1 3 -3 -0.834695 -3.570152 0.492284 Rho 0.4361415E+07 3,-3 2 3 -3 1.019419 3.283624 -0.279121 Rho 0.4361414E+07 3,-3 3 3 -3 -2.155818 0.269934 2.979999 Rho 0.4361414E+07 3,-3 4 3 -3 2.343095 -2.520923 -0.269937 Rho 0.4361414E+07 3,-3 5 3 -3 1.306422 1.722214 2.979568 Rho 0.4361414E+07 3,-3 6 3 -3 -2.661467 2.516191 0.500283 Rho 0.4361415E+07 3,-3 7 3 -3 0.833165 -1.993583 2.980074 Rho 0.4361414E+07 3,-3 8 3 -3 3.514153 1.052610 0.499075 Rho 0.4361415E+07 3,-3 9 3 -3 3.714142 -3.589638 -0.197189 Rho 0.3193410E+03 3,-3 10 3 -3 1.761664 2.300545 4.544788 Rho 0.3193714E+03 3,-3 11 3 -3 -3.590913 3.961154 0.314468 Rho 0.3193878E+03 3,-3 12 3 -3 0.434747 -1.520601 0.512778 Rho 0.3190083E+03 3,-3 13 3 -3 -0.045591 -0.008062 -1.893127 Rho 0.3193922E+03 3,-3 14 3 -3 1.101963 1.130778 0.501282 Rho 0.3190114E+03 3,-3 15 3 -3 -1.535775 0.386369 0.531793 Rho 0.3190253E+03 3,-3 16 3 -3 -3.040777 -0.763863 -1.993521 Rho 0.3195321E+03 3,-3 17 3 -3 3.144985 -0.740800 0.108318 Rho 0.3187749E+03 3,-3 18 3 -3 1.103807 -2.674375 4.546569 Rho 0.3193730E+03 3,-3 19 3 -3 1.504220 -0.273259 3.152139 Rho 0.3188751E+03 3,-3 20 3 -3 -2.867379 0.384050 4.553499 Rho 0.3193671E+03 3,-3 21 3 -3 -0.988452 -1.164500 3.155083 Rho 0.3188705E+03 3,-3 22 3 -3 0.844317 2.977964 -1.982741 Rho 0.3193695E+03 3,-3 23 3 -3 -2.192275 -2.361559 0.059886 Rho 0.3188357E+03 3,-3 24 3 -3 -0.923383 3.084890 0.090038 Rho 0.3187732E+03 3,-3 25 3 -3 1.261669 5.004969 -0.201627 Rho 0.3193403E+03 3,-3 26 3 -3 -0.512397 1.439265 3.150445 Rho 0.3188836E+03 3,-3 27 3 -3 2.166584 -2.203732 -1.971297 Rho 0.3193700E+03 3,-3 28 3 -3 2.149058 -2.718730 1.946287 Rho 0.3190761E+03 3,-3 29 3 -3 5.228665 1.142846 0.311132 Rho 0.3193897E+03 3,-3 30 3 -3 3.257766 1.374319 2.264117 Rho 0.3190628E+03 3,-3 31 3 -3 -3.754064 1.252947 -0.313331 Rho 0.3190269E+03 3,-3 32 3 -3 -0.440820 -3.504606 2.262453 Rho 0.3190589E+03 3,-3 33 3 -3 2.951126 2.642321 -0.297035 Rho 0.3189729E+03 3,-3 34 3 -3 -3.443578 -0.508222 1.967705 Rho 0.3191176E+03 3,-3 35 3 -3 -4.959990 -1.410238 -0.177976 Rho 0.3195001E+03 3,-3 36 3 -3 -2.820653 2.131082 2.267470 Rho 0.3190554E+03 3,-3 37 3 -3 0.828209 -3.877182 -0.295423 Rho 0.3189736E+03 3,-3 38 3 -3 1.280988 3.218889 1.938914 Rho 0.3190751E+03 3,-3 39 3 -3 -1.610035 -5.102295 0.300346 Rho 0.3193877E+03 3,-3 40 3 -3 -3.359242 -0.768440 -0.294939 Rho 0.1240644E+06 3,-3 41 3 -3 -0.012657 -0.002102 -0.256131 Rho 0.4276112E+05 3,-3 42 3 -1 -2.737541 -1.596194 -0.104457 Rho 0.1095491E+00 |GRAD(Rho)| 0.3026019E-15 GRAD(Rho)x 0.2012550E-17 GRAD(Rho)y -0.3022485E-15 GRAD(Rho)z 0.1448257E-16 Laplacian 0.4642500E+00 (-1/4)Del**2(Rho)) -0.1160625E+00 Diamond 0.6501635E+00 Metallicity 0.3722852E+01 Ellipticity 0.3023654E-01 Gb(Abramov) 0.1493889E+00 Vb(Abramov) -0.1827153E+00 Hb(Abramov) -0.3332641E-01 Ex_ueg -0.3871358E-01 Ec_ueg -0.5907045E-02 Delta_ex -0.4630537E-01 Delta_ec 0.1283755E-01 Delta_et -0.1625149E+00 Pxc 0.6553798E+01 Qxc -0.3607025E+01 3,-1 43 3 +1 1.645117 -0.408939 0.154391 Rho 0.1055307E-01 |GRAD(Rho)| 0.2593831E-17 GRAD(Rho)x -0.1535247E-17 GRAD(Rho)y -0.1514204E-17 GRAD(Rho)z 0.1441584E-17 Laplacian 0.4238754E-01 (-1/4)Del**2(Rho)) -0.1059688E-01 Diamond 0.1433668E-02 Metallicity 0.8254163E+00 Ellipticity -0.1438015E+01 Gb(Abramov) 0.8522397E-02 Vb(Abramov) -0.6447909E-02 Hb(Abramov) 0.2074488E-02 Ex_ueg -0.1709583E-02 Ec_ueg -0.3931926E-03 Delta_ex -0.2017655E-02 Delta_ec 0.5559152E-03 Delta_et -0.4034037E-02 Pxc 0.4347953E+01 Qxc -0.3629429E+01 3,+1 44 3 +1 -0.674238 -0.724903 1.560282 Rho 0.6719717E-02 |GRAD(Rho)| 0.1006861E-16 GRAD(Rho)x -0.3416832E-17 GRAD(Rho)y 0.3527119E-19 GRAD(Rho)z 0.9471057E-17 Laplacian 0.2626177E-01 (-1/4)Del**2(Rho)) -0.6565442E-02 Diamond 0.5022589E-03 Metallicity 0.6278764E+00 Ellipticity -0.1352270E+01 Gb(Abramov) 0.5064009E-02 Vb(Abramov) -0.3562576E-02 Hb(Abramov) 0.1501433E-02 Ex_ueg -0.9365257E-03 Ec_ueg -0.2216537E-03 Delta_ex -0.1127814E-02 Delta_ec 0.3693824E-03 Delta_et -0.2368476E-02 Pxc 0.4225175E+01 Qxc -0.3053244E+01 3,+1 45 3 +1 -0.272690 0.952079 1.556086 Rho 0.6723288E-02 |GRAD(Rho)| 0.2683371E-12 GRAD(Rho)x 0.4037359E-13 GRAD(Rho)y 0.7163970E-13 GRAD(Rho)z 0.2554262E-12 Laplacian 0.2626470E-01 (-1/4)Del**2(Rho)) -0.6566175E-02 Diamond 0.5022705E-03 Metallicity 0.6283624E+00 Ellipticity -0.1352032E+01 Gb(Abramov) 0.5065106E-02 Vb(Abramov) -0.3564038E-02 Hb(Abramov) 0.1501069E-02 Ex_ueg -0.9371893E-03 Ec_ueg -0.2218104E-03 Delta_ex -0.1127834E-02 Delta_ec 0.3689689E-03 Delta_et -0.2366546E-02 Pxc 0.4225182E+01 Qxc -0.3056718E+01 3,+1 46 3 -1 -3.234063 1.828339 0.066651 Rho 0.1776843E+00 |GRAD(Rho)| 0.1057163E-13 GRAD(Rho)x -0.7544936E-14 GRAD(Rho)y 0.7267190E-14 GRAD(Rho)z -0.1421714E-14 Laplacian 0.6781301E+00 (-1/4)Del**2(Rho)) -0.1695325E+00 Diamond 0.1693647E+01 Metallicity 0.5706658E+01 Ellipticity 0.6347118E-01 Gb(Abramov) 0.2742657E+00 Vb(Abramov) -0.3789989E+00 Hb(Abramov) -0.1047332E+00 Ex_ueg -0.7377634E-01 Ec_ueg -0.1023868E-01 Delta_ex -0.7603089E-01 Delta_ec 0.1661204E-01 Delta_et -0.2262169E+00 Pxc 0.7205651E+01 Qxc -0.4576855E+01 3,-1 47 3 +1 -1.181055 -1.215864 0.117524 Rho 0.1072217E-01 |GRAD(Rho)| 0.1753219E-13 GRAD(Rho)x 0.1383385E-13 GRAD(Rho)y -0.3481461E-14 GRAD(Rho)z -0.1019225E-13 Laplacian 0.4213450E-01 (-1/4)Del**2(Rho)) -0.1053363E-01 Diamond 0.1485736E-02 Metallicity 0.8526681E+00 Ellipticity -0.1493292E+01 Gb(Abramov) 0.8519365E-02 Vb(Abramov) -0.6505104E-02 Hb(Abramov) 0.2014261E-02 Ex_ueg -0.1746206E-02 Ec_ueg -0.4009061E-03 Delta_ex -0.2023776E-02 Delta_ec 0.5701505E-03 Delta_et -0.4139584E-02 Pxc 0.4355648E+01 Qxc -0.3549547E+01 3,+1 48 3 -1 -2.742107 2.298573 1.447782 Rho 0.1976096E+00 |GRAD(Rho)| 0.1087135E-13 GRAD(Rho)x 0.1622847E-14 GRAD(Rho)y 0.4927699E-16 GRAD(Rho)z -0.1074943E-13 Laplacian 0.7378768E+00 (-1/4)Del**2(Rho)) -0.1844692E+00 Diamond 0.2100756E+01 Metallicity 0.6260983E+01 Ellipticity 0.5685382E-01 Gb(Abramov) 0.3154726E+00 Vb(Abramov) -0.4464759E+00 Hb(Abramov) -0.1310034E+00 Ex_ueg -0.8500849E-01 Ec_ueg -0.1155821E-01 Delta_ex -0.8502846E-01 Delta_ec 0.1765733E-01 Delta_et -0.2432929E+00 Pxc 0.7354817E+01 Qxc -0.4815478E+01 3,-1 49 3 -1 -2.059381 1.421468 0.496382 Rho 0.4656740E-01 |GRAD(Rho)| 0.1041226E-15 GRAD(Rho)x -0.2239026E-16 GRAD(Rho)y -0.1003992E-15 GRAD(Rho)z -0.1613038E-16 Laplacian 0.1812963E+00 (-1/4)Del**2(Rho)) -0.4532407E-01 Diamond 0.8079501E-01 Metallicity 0.2291014E+01 Ellipticity 0.4981862E-01 Gb(Abramov) 0.4752239E-01 Vb(Abramov) -0.4972071E-01 Hb(Abramov) -0.2198321E-02 Ex_ueg -0.1237355E-01 Ec_ueg -0.2226030E-02 Delta_ex -0.1453371E-01 Delta_ec 0.5181469E-02 Delta_et -0.5357632E-01 Pxc 0.5558575E+01 Qxc -0.2804940E+01 3,-1 50 3 -1 -3.164749 3.298245 0.399088 Rho 0.2497148E+00 |GRAD(Rho)| 0.2473467E-13 GRAD(Rho)x 0.2435888E-13 GRAD(Rho)y -0.2790845E-14 GRAD(Rho)z -0.3264994E-14 Laplacian 0.9211057E+00 (-1/4)Del**2(Rho)) -0.2302764E+00 Diamond 0.3390111E+01 Metallicity 0.7408167E+01 Ellipticity 0.5577817E-02 Gb(Abramov) 0.4378387E+00 Vb(Abramov) -0.6454009E+00 Hb(Abramov) -0.2075622E+00 Ex_ueg -0.1161388E+00 Ec_ueg -0.1511325E-01 Delta_ex -0.1123141E+00 Delta_ec 0.1986460E-01 Delta_et -0.2743429E+00 Pxc 0.7684568E+01 Qxc -0.5653985E+01 3,-1 51 3 +1 -2.685975 0.617254 0.071590 Rho 0.3028223E-01 |GRAD(Rho)| 0.1087509E-14 GRAD(Rho)x -0.5938534E-15 GRAD(Rho)y -0.8750322E-15 GRAD(Rho)z -0.2536374E-15 Laplacian 0.1205252E+00 (-1/4)Del**2(Rho)) -0.3013129E-01 Diamond 0.1974894E-01 Metallicity 0.1682087E+01 Ellipticity -0.3665736E+01 Gb(Abramov) 0.2853477E-01 Vb(Abramov) -0.2693825E-01 Hb(Abramov) 0.1596522E-02 Ex_ueg -0.6971113E-02 Ec_ueg -0.1358174E-02 Delta_ex -0.7826769E-02 Delta_ec 0.1928319E-02 Delta_et -0.1783441E-01 Pxc 0.5132710E+01 Qxc -0.4058855E+01 3,+1 52 3 +3 -0.492605 1.920343 1.409022 Rho 0.3985974E-02 |GRAD(Rho)| 0.2098737E-13 GRAD(Rho)x -0.1922047E-13 GRAD(Rho)y 0.4850764E-14 GRAD(Rho)z -0.6892976E-14 Laplacian 0.1619830E-01 (-1/4)Del**2(Rho)) -0.4049576E-02 Diamond 0.1530841E-03 Metallicity 0.4262860E+00 Ellipticity -0.5208304E+00 Gb(Abramov) 0.2987430E-02 Vb(Abramov) -0.1925284E-02 Hb(Abramov) 0.1062146E-02 Ex_ueg -0.4667643E-03 Ec_ueg -0.1035396E-03 Delta_ex -0.6138263E-03 Delta_ec 0.2285800E-03 Delta_et -0.1275456E-02 Pxc 0.4508077E+01 Qxc -0.2685390E+01 3,+3 53 3 -1 -2.491278 1.242140 2.583045 Rho 0.9467743E-01 |GRAD(Rho)| 0.8234795E-13 GRAD(Rho)x 0.7854134E-13 GRAD(Rho)y -0.7439592E-15 GRAD(Rho)z 0.2473639E-13 Laplacian 0.3781064E+00 (-1/4)Del**2(Rho)) -0.9452660E-01 Diamond 0.4425431E+00 Metallicity 0.3584346E+01 Ellipticity 0.2096907E-01 Gb(Abramov) 0.1194871E+00 Vb(Abramov) -0.1444475E+00 Hb(Abramov) -0.2496047E-01 Ex_ueg -0.3186987E-01 Ec_ueg -0.5003774E-02 Delta_ex -0.3642566E-01 Delta_ec 0.1074674E-01 Delta_et -0.1321154E+00 Pxc 0.6369168E+01 Qxc -0.3389461E+01 3,-1 54 3 -1 -1.825732 0.323474 1.715654 Rho 0.3531885E-01 |GRAD(Rho)| 0.8224596E-16 GRAD(Rho)x 0.1347576E-17 GRAD(Rho)y 0.1906936E-17 GRAD(Rho)z -0.8221281E-16 Laplacian 0.1328950E+00 (-1/4)Del**2(Rho)) -0.3322374E-01 Diamond 0.3948620E-01 Metallicity 0.1971434E+01 Ellipticity 0.1662490E+00 Gb(Abramov) 0.3306556E-01 Vb(Abramov) -0.3290738E-01 Hb(Abramov) 0.1581804E-03 Ex_ueg -0.8558424E-02 Ec_ueg -0.1621084E-02 Delta_ex -0.9861468E-02 Delta_ec 0.3662048E-02 Delta_et -0.3517319E-01 Pxc 0.5279445E+01 Qxc -0.2692884E+01 3,-1 55 3 +1 -2.130526 1.074700 1.546068 Rho 0.2156701E-01 |GRAD(Rho)| 0.1075669E-14 GRAD(Rho)x 0.5579074E-15 GRAD(Rho)y -0.8853840E-15 GRAD(Rho)z -0.2487949E-15 Laplacian 0.7491378E-01 (-1/4)Del**2(Rho)) -0.1872844E-01 Diamond 0.6291329E-02 Metallicity 0.1537097E+01 Ellipticity -0.2101932E+01 Gb(Abramov) 0.1728354E-01 Vb(Abramov) -0.1583863E-01 Hb(Abramov) 0.1444908E-02 Ex_ueg -0.4433754E-02 Ec_ueg -0.9174722E-03 Delta_ex -0.4254409E-02 Delta_ec 0.8687041E-03 Delta_et -0.7525254E-02 Pxc 0.4832576E+01 Qxc -0.4897420E+01 3,+1 56 3 +1 -1.645344 -1.528041 1.535482 Rho 0.3869145E-02 |GRAD(Rho)| 0.2323654E-15 GRAD(Rho)x -0.1099812E-15 GRAD(Rho)y 0.2045282E-15 GRAD(Rho)z 0.8126128E-17 Laplacian 0.1562752E-01 (-1/4)Del**2(Rho)) -0.3906880E-02 Diamond 0.2083480E-03 Metallicity 0.4204827E+00 Ellipticity -0.1356358E+01 Gb(Abramov) 0.2878383E-02 Vb(Abramov) -0.1849885E-02 Hb(Abramov) 0.1028498E-02 Ex_ueg -0.4486129E-03 Ec_ueg -0.9857691E-04 Delta_ex -0.6749727E-03 Delta_ec 0.3756396E-03 Delta_et -0.1936506E-02 Pxc 0.4550893E+01 Qxc -0.1796862E+01 3,+1 57 3 -1 -2.401753 -0.186700 0.118067 Rho 0.5689537E-01 |GRAD(Rho)| 0.6815460E-14 GRAD(Rho)x -0.5452527E-14 GRAD(Rho)y -0.3163155E-14 GRAD(Rho)z -0.2591312E-14 Laplacian 0.2181776E+00 (-1/4)Del**2(Rho)) -0.5454439E-01 Diamond 0.1323883E+00 Metallicity 0.2658263E+01 Ellipticity 0.1665627E-01 Gb(Abramov) 0.6052848E-01 Vb(Abramov) -0.6651258E-01 Hb(Abramov) -0.5984092E-02 Ex_ueg -0.1616172E-01 Ec_ueg -0.2799426E-02 Delta_ex -0.1857542E-01 Delta_ec 0.6530272E-02 Delta_et -0.7121195E-01 Pxc 0.5773226E+01 Qxc -0.2844510E+01 3,-1 58 3 +1 -1.610851 -0.365093 -1.296656 Rho 0.7359459E-02 |GRAD(Rho)| 0.1945104E-16 GRAD(Rho)x 0.1322704E-16 GRAD(Rho)y 0.6386504E-17 GRAD(Rho)z 0.1275151E-16 Laplacian 0.2566538E-01 (-1/4)Del**2(Rho)) -0.6416345E-02 Diamond 0.7325883E-03 Metallicity 0.7476102E+00 Ellipticity -0.2235180E+01 Gb(Abramov) 0.5077051E-02 Vb(Abramov) -0.3737757E-02 Hb(Abramov) 0.1339294E-02 Ex_ueg -0.1057255E-02 Ec_ueg -0.2498215E-03 Delta_ex -0.1225640E-02 Delta_ec 0.5364149E-03 Delta_et -0.3373176E-02 Pxc 0.4232039E+01 Qxc -0.2284873E+01 3,+1 59 3 +3 -1.463078 -1.419394 1.426237 Rho 0.3841931E-02 |GRAD(Rho)| 0.2988286E-14 GRAD(Rho)x 0.1770447E-14 GRAD(Rho)y 0.1622962E-14 GRAD(Rho)z -0.1778023E-14 Laplacian 0.1554524E-01 (-1/4)Del**2(Rho)) -0.3886309E-02 Diamond 0.1532038E-03 Metallicity 0.4177646E+00 Ellipticity -0.6879328E+00 Gb(Abramov) 0.2861466E-02 Vb(Abramov) -0.1836624E-02 Hb(Abramov) 0.1024843E-02 Ex_ueg -0.4444106E-03 Ec_ueg -0.9742191E-04 Delta_ex -0.6017297E-03 Delta_ec 0.2509563E-03 Delta_et -0.1357399E-02 Pxc 0.4561711E+01 Qxc -0.2397747E+01 3,+3 60 3 -1 -1.571803 -0.389305 -1.714344 Rho 0.7696717E-02 |GRAD(Rho)| 0.9606724E-17 GRAD(Rho)x 0.9106985E-17 GRAD(Rho)y 0.3036945E-17 GRAD(Rho)z -0.3590688E-18 Laplacian 0.2840941E-01 (-1/4)Del**2(Rho)) -0.7102353E-02 Diamond 0.1386421E-02 Metallicity 0.7277689E+00 Ellipticity 0.9175420E+00 Gb(Abramov) 0.5596381E-02 Vb(Abramov) -0.4090408E-02 Hb(Abramov) 0.1505972E-02 Ex_ueg -0.1122343E-02 Ec_ueg -0.2647478E-03 Delta_ex -0.1644910E-02 Delta_ec 0.1083272E-02 Delta_et -0.6622197E-02 Pxc 0.4239293E+01 Qxc -0.1518464E+01 3,-1 61 3 -1 -3.542742 0.292693 -0.288820 Rho 0.1009051E+00 |GRAD(Rho)| 0.1418995E-15 GRAD(Rho)x -0.4992582E-16 GRAD(Rho)y 0.1328215E-15 GRAD(Rho)z 0.1147915E-17 Laplacian 0.3815093E+00 (-1/4)Del**2(Rho)) -0.9537731E-01 Diamond 0.4851371E+00 Metallicity 0.3950297E+01 Ellipticity 0.2548998E-01 Gb(Abramov) 0.1263797E+00 Vb(Abramov) -0.1573820E+00 Hb(Abramov) -0.3100235E-01 Ex_ueg -0.3469517E-01 Ec_ueg -0.5379911E-02 Delta_ex -0.3734951E-01 Delta_ec 0.1078197E-01 Delta_et -0.1343776E+00 Pxc 0.6449024E+01 Qxc -0.3464070E+01 3,-1 62 3 +3 0.004440 -0.000367 1.854710 Rho 0.3792898E-02 |GRAD(Rho)| 0.1405158E-12 GRAD(Rho)x 0.1058722E-12 GRAD(Rho)y -0.1930604E-13 GRAD(Rho)z 0.9034965E-13 Laplacian 0.1476943E-01 (-1/4)Del**2(Rho)) -0.3692358E-02 Diamond 0.7817544E-04 Metallicity 0.4303957E+00 Ellipticity -0.1894289E-01 Gb(Abramov) 0.2726435E-02 Vb(Abramov) -0.1760511E-02 Hb(Abramov) 0.9659236E-03 Ex_ueg -0.4368643E-03 Ec_ueg -0.9534195E-04 Delta_ex -0.4829558E-03 Delta_ec 0.8294772E-04 Delta_et -0.5723011E-03 Pxc 0.4582079E+01 Qxc -0.5822411E+01 3,+3 63 3 -1 -1.282476 0.883368 3.060883 Rho 0.1124746E+00 |GRAD(Rho)| 0.3209721E-15 GRAD(Rho)x 0.2423463E-15 GRAD(Rho)y 0.2103352E-15 GRAD(Rho)z -0.7103218E-17 Laplacian 0.4776587E+00 (-1/4)Del**2(Rho)) -0.1194147E+00 Diamond 0.6913424E+00 Metallicity 0.3780822E+01 Ellipticity 0.3301303E-01 Gb(Abramov) 0.1548574E+00 Vb(Abramov) -0.1903001E+00 Hb(Abramov) -0.3544271E-01 Ex_ueg -0.4009815E-01 Ec_ueg -0.6086725E-02 Delta_ex -0.4795149E-01 Delta_ec 0.1315142E-01 Delta_et -0.1673432E+00 Pxc 0.6587803E+01 Qxc -0.3646108E+01 3,-1 64 3 +1 -0.512447 2.213128 1.565224 Rho 0.4071134E-02 |GRAD(Rho)| 0.3567954E-17 GRAD(Rho)x -0.1617326E-17 GRAD(Rho)y -0.2918755E-17 GRAD(Rho)z 0.1263101E-17 Laplacian 0.1650723E-01 (-1/4)Del**2(Rho)) -0.4126807E-02 Diamond 0.2482202E-03 Metallicity 0.4333094E+00 Ellipticity -0.1553734E+01 Gb(Abramov) 0.3049235E-02 Vb(Abramov) -0.1971664E-02 Hb(Abramov) 0.1077572E-02 Ex_ueg -0.4801080E-03 Ec_ueg -0.1071616E-03 Delta_ex -0.7357467E-03 Delta_ec 0.4241694E-03 Delta_et -0.2204776E-02 Pxc 0.4480226E+01 Qxc -0.1734559E+01 3,+1 65 3 -1 -1.554907 -2.916425 0.261279 Rho 0.1657490E+00 |GRAD(Rho)| 0.1397217E-15 GRAD(Rho)x -0.1249814E-15 GRAD(Rho)y -0.5179776E-16 GRAD(Rho)z 0.3491131E-16 Laplacian 0.7038965E+00 (-1/4)Del**2(Rho)) -0.1759741E+00 Diamond 0.1585977E+01 Metallicity 0.4896161E+01 Ellipticity 0.2965324E-01 Gb(Abramov) 0.2609157E+00 Vb(Abramov) -0.3458573E+00 Hb(Abramov) -0.8494157E-01 Ex_ueg -0.6724389E-01 Ec_ueg -0.9459182E-02 Delta_ex -0.7728906E-01 Delta_ec 0.1707002E-01 Delta_et -0.2292914E+00 Pxc 0.7108848E+01 Qxc -0.4527765E+01 3,-1 66 3 -1 -1.729558 2.811570 0.280466 Rho 0.1627373E+00 |GRAD(Rho)| 0.9570400E-12 GRAD(Rho)x 0.8897992E-12 GRAD(Rho)y 0.2830306E-12 GRAD(Rho)z -0.2099444E-12 Laplacian 0.6989001E+00 (-1/4)Del**2(Rho)) -0.1747250E+00 Diamond 0.1542118E+01 Metallicity 0.4782738E+01 Ellipticity 0.2982667E-01 Gb(Abramov) 0.2557607E+00 Vb(Abramov) -0.3367963E+00 Hb(Abramov) -0.8103565E-01 Ex_ueg -0.6561974E-01 Ec_ueg -0.9263809E-02 Delta_ex -0.7640502E-01 Delta_ec 0.1705628E-01 Delta_et -0.2286862E+00 Pxc 0.7083452E+01 Qxc -0.4479584E+01 3,-1 67 3 -1 -1.518470 -0.488474 3.065855 Rho 0.1716522E+00 |GRAD(Rho)| 0.3718729E-15 GRAD(Rho)x 0.3228754E-15 GRAD(Rho)y -0.1505415E-15 GRAD(Rho)z -0.1066686E-15 Laplacian 0.7148657E+00 (-1/4)Del**2(Rho)) -0.1787164E+00 Diamond 0.1702096E+01 Metallicity 0.5110592E+01 Ellipticity 0.2127656E-01 Gb(Abramov) 0.2713687E+00 Vb(Abramov) -0.3640210E+00 Hb(Abramov) -0.9265231E-01 Ex_ueg -0.7045596E-01 Ec_ueg -0.9843689E-02 Delta_ex -0.7937009E-01 Delta_ec 0.1750978E-01 Delta_et -0.2370659E+00 Pxc 0.7157475E+01 Qxc -0.4532901E+01 3,-1 68 3 -1 -0.743848 0.187012 0.121808 Rho 0.1623261E+00 |GRAD(Rho)| 0.1800126E-15 GRAD(Rho)x 0.6938894E-17 GRAD(Rho)y 0.8933826E-16 GRAD(Rho)z 0.1561251E-15 Laplacian 0.3968803E+00 (-1/4)Del**2(Rho)) -0.9922007E-01 Diamond 0.9024887E+00 Metallicity 0.8386890E+01 Ellipticity 0.8535790E-02 Gb(Abramov) 0.2048380E+00 Vb(Abramov) -0.3104560E+00 Hb(Abramov) -0.1056179E+00 Ex_ueg -0.6539877E-01 Ec_ueg -0.9237176E-02 Delta_ex -0.4362419E-01 Delta_ec 0.1016307E-01 Delta_et -0.1374624E+00 Pxc 0.7079953E+01 Qxc -0.4292421E+01 3,-1 69 3 +1 0.137324 -2.376193 1.538440 Rho 0.2124164E-01 |GRAD(Rho)| 0.9943048E-16 GRAD(Rho)x 0.2759790E-16 GRAD(Rho)y -0.2478268E-16 GRAD(Rho)z 0.9225289E-16 Laplacian 0.7348061E-01 (-1/4)Del**2(Rho)) -0.1837015E-01 Diamond 0.5981726E-02 Metallicity 0.1527873E+01 Ellipticity -0.2064636E+01 Gb(Abramov) 0.1692465E-01 Vb(Abramov) -0.1547914E-01 Hb(Abramov) 0.1445508E-02 Ex_ueg -0.4344794E-02 Ec_ueg -0.9014149E-03 Delta_ex -0.4147222E-02 Delta_ec 0.8374839E-03 Delta_et -0.7238478E-02 Pxc 0.4819971E+01 Qxc -0.4952001E+01 3,+1 70 3 +1 1.985801 1.306992 1.536994 Rho 0.2089701E-01 |GRAD(Rho)| 0.1115939E-16 GRAD(Rho)x 0.6613620E-17 GRAD(Rho)y 0.1409875E-17 GRAD(Rho)z -0.8877173E-17 Laplacian 0.7191848E-01 (-1/4)Del**2(Rho)) -0.1797962E-01 Diamond 0.5680781E-02 Metallicity 0.1519076E+01 Ellipticity -0.2036598E+01 Gb(Abramov) 0.1653848E-01 Vb(Abramov) -0.1509735E-01 Hb(Abramov) 0.1441137E-02 Ex_ueg -0.4251061E-02 Ec_ueg -0.8844409E-03 Delta_ex -0.4034732E-02 Delta_ec 0.8092066E-03 Delta_et -0.6975202E-02 Pxc 0.4806495E+01 Qxc -0.4986034E+01 3,+1 71 3 +1 -0.470996 1.623532 0.138540 Rho 0.1078176E-01 |GRAD(Rho)| 0.5323128E-17 GRAD(Rho)x -0.2264390E-17 GRAD(Rho)y 0.3675647E-17 GRAD(Rho)z -0.3114136E-17 Laplacian 0.4283376E-01 (-1/4)Del**2(Rho)) -0.1070844E-01 Diamond 0.1502830E-02 Metallicity 0.8465308E+00 Ellipticity -0.1467494E+01 Gb(Abramov) 0.8649797E-02 Vb(Abramov) -0.6591155E-02 Hb(Abramov) 0.2058643E-02 Ex_ueg -0.1759156E-02 Ec_ueg -0.4036267E-03 Delta_ex -0.2053974E-02 Delta_ec 0.5682714E-03 Delta_et -0.4140473E-02 Pxc 0.4358374E+01 Qxc -0.3614424E+01 3,+1 72 3 +1 1.080150 -1.160942 -1.364740 Rho 0.7437635E-02 |GRAD(Rho)| 0.1315963E-14 GRAD(Rho)x -0.4281671E-15 GRAD(Rho)y -0.2739766E-17 GRAD(Rho)z 0.1244357E-14 Laplacian 0.2592006E-01 (-1/4)Del**2(Rho)) -0.6480014E-02 Diamond 0.8153964E-03 Metallicity 0.7534169E+00 Ellipticity -0.2908404E+01 Gb(Abramov) 0.5133701E-02 Vb(Abramov) -0.3787389E-02 Hb(Abramov) 0.1346313E-02 Ex_ueg -0.1072255E-02 Ec_ueg -0.2532768E-03 Delta_ex -0.1276288E-02 Delta_ec 0.6050827E-03 Delta_et -0.3780268E-02 Pxc 0.4233532E+01 Qxc -0.2109279E+01 3,+1 73 3 -1 -1.254288 -4.399615 0.387737 Rho 0.2498941E+00 |GRAD(Rho)| 0.1134976E-14 GRAD(Rho)x 0.5104424E-15 GRAD(Rho)y 0.9971407E-15 GRAD(Rho)z 0.1825661E-15 Laplacian 0.9207891E+00 (-1/4)Del**2(Rho)) -0.2301973E+00 Diamond 0.3391624E+01 Metallicity 0.7419584E+01 Ellipticity 0.6219947E-02 Gb(Abramov) 0.4381262E+00 Vb(Abramov) -0.6460551E+00 Hb(Abramov) -0.2079289E+00 Ex_ueg -0.1162500E+00 Ec_ueg -0.1512574E-01 Delta_ex -0.1122954E+00 Delta_ec 0.1985116E-01 Delta_et -0.2741501E+00 Pxc 0.7685574E+01 Qxc -0.5656870E+01 3,-1 74 3 +1 -0.000568 0.000471 3.115070 Rho 0.1184440E-01 |GRAD(Rho)| 0.4795605E-16 GRAD(Rho)x -0.4689617E-16 GRAD(Rho)y 0.9684812E-17 GRAD(Rho)z -0.2595290E-17 Laplacian 0.5822531E-01 (-1/4)Del**2(Rho)) -0.1455633E-01 Diamond 0.2273621E-02 Metallicity 0.7283778E+00 Ellipticity -0.1249318E+01 Gb(Abramov) 0.1147130E-01 Vb(Abramov) -0.8386278E-02 Hb(Abramov) 0.3085025E-02 Ex_ueg -0.1994050E-02 Ec_ueg -0.4523909E-03 Delta_ex -0.2846879E-02 Delta_ec 0.7462648E-03 Delta_et -0.5585247E-02 Pxc 0.4407803E+01 Qxc -0.3814838E+01 3,+1 75 3 -1 -0.616314 -3.525437 1.441496 Rho 0.1980865E+00 |GRAD(Rho)| 0.3082556E-11 GRAD(Rho)x 0.6868308E-12 GRAD(Rho)y 0.1387918E-12 GRAD(Rho)z 0.3001858E-11 Laplacian 0.7404356E+00 (-1/4)Del**2(Rho)) -0.1851089E+00 Diamond 0.2112767E+01 Metallicity 0.6264463E+01 Ellipticity 0.5657795E-01 Gb(Abramov) 0.3166739E+00 Vb(Abramov) -0.4482389E+00 Hb(Abramov) -0.1315650E+00 Ex_ueg -0.8528214E-01 Ec_ueg -0.1159006E-01 Delta_ex -0.8536606E-01 Delta_ec 0.1768997E-01 Delta_et -0.2437383E+00 Pxc 0.7358212E+01 Qxc -0.4825675E+01 3,-1 76 3 -1 -0.193373 -2.497053 0.483467 Rho 0.4639732E-01 |GRAD(Rho)| 0.2413859E-15 GRAD(Rho)x -0.7128566E-16 GRAD(Rho)y -0.2293439E-15 GRAD(Rho)z 0.2422606E-16 Laplacian 0.1807514E+00 (-1/4)Del**2(Rho)) -0.4518784E-01 Diamond 0.8010111E-01 Metallicity 0.2283949E+01 Ellipticity 0.5153438E-01 Gb(Abramov) 0.4732635E-01 Vb(Abramov) -0.4946486E-01 Hb(Abramov) -0.2138507E-02 Ex_ueg -0.1231333E-01 Ec_ueg -0.2216721E-02 Delta_ex -0.1447421E-01 Delta_ec 0.5161694E-02 Delta_et -0.5331989E-01 Pxc 0.5554752E+01 Qxc -0.2804159E+01 3,-1 77 3 -1 -0.006375 3.167502 -0.079550 Rho 0.1215697E+00 |GRAD(Rho)| 0.3422979E-15 GRAD(Rho)x 0.3269954E-15 GRAD(Rho)y 0.4143008E-16 GRAD(Rho)z -0.9233337E-16 Laplacian 0.5176408E+00 (-1/4)Del**2(Rho)) -0.1294102E+00 Diamond 0.8315189E+00 Metallicity 0.3971550E+01 Ellipticity 0.2681662E-01 Gb(Abramov) 0.1719333E+00 Vb(Abramov) -0.2144564E+00 Hb(Abramov) -0.4252312E-01 Ex_ueg -0.4447870E-01 Ec_ueg -0.6649263E-02 Delta_ex -0.5304817E-01 Delta_ec 0.1420742E-01 Delta_et -0.1836779E+00 Pxc 0.6689267E+01 Qxc -0.3733835E+01 3,-1 78 3 +1 -2.616692 -0.193636 0.965083 Rho 0.2613025E-01 |GRAD(Rho)| 0.5668833E-16 GRAD(Rho)x 0.1921446E-16 GRAD(Rho)y 0.3752007E-16 GRAD(Rho)z -0.3790271E-16 Laplacian 0.9965583E-01 (-1/4)Del**2(Rho)) -0.2491396E-01 Diamond 0.1199345E-01 Metallicity 0.1591047E+01 Ellipticity -0.2396465E+01 Gb(Abramov) 0.2321585E-01 Vb(Abramov) -0.2151775E-01 Hb(Abramov) 0.1698106E-02 Ex_ueg -0.5726771E-02 Ec_ueg -0.1145787E-02 Delta_ex -0.6081495E-02 Delta_ec 0.1351322E-02 Delta_et -0.1212555E-01 Pxc 0.4998110E+01 Qxc -0.4500405E+01 3,+1 79 3 -1 0.415918 1.510803 -1.669413 Rho 0.7544099E-02 |GRAD(Rho)| 0.5905074E-14 GRAD(Rho)x -0.7747759E-15 GRAD(Rho)y 0.5852774E-14 GRAD(Rho)z 0.1210951E-15 Laplacian 0.2733787E-01 (-1/4)Del**2(Rho)) -0.6834468E-02 Diamond 0.1228551E-02 Metallicity 0.7314659E+00 Ellipticity 0.1524194E+01 Gb(Abramov) 0.5389508E-02 Vb(Abramov) -0.3944549E-02 Hb(Abramov) 0.1444959E-02 Ex_ueg -0.1092769E-02 Ec_ueg -0.2579868E-03 Delta_ex -0.1539187E-02 Delta_ec 0.9752689E-03 Delta_et -0.5946693E-02 Pxc 0.4235755E+01 Qxc -0.1578218E+01 3,-1 80 3 -1 0.333893 1.555228 3.063526 Rho 0.1758446E+00 |GRAD(Rho)| 0.9305175E-14 GRAD(Rho)x -0.8199821E-15 GRAD(Rho)y 0.9196928E-14 GRAD(Rho)z 0.1153445E-14 Laplacian 0.7316666E+00 (-1/4)Del**2(Rho)) -0.1829166E+00 Diamond 0.1790243E+01 Metallicity 0.5198145E+01 Ellipticity 0.2195010E-01 Gb(Abramov) 0.2804156E+00 Vb(Abramov) -0.3779146E+00 Hb(Abramov) -0.9749900E-01 Ex_ueg -0.7275963E-01 Ec_ueg -0.1011799E-01 Delta_ex -0.8170336E-01 Delta_ec 0.1776478E-01 Delta_et -0.2410403E+00 Pxc 0.7191115E+01 Qxc -0.4599176E+01 3,-1 81 3 -1 0.058681 -3.717036 0.072682 Rho 0.1738710E+00 |GRAD(Rho)| 0.2902563E-13 GRAD(Rho)x 0.2279248E-13 GRAD(Rho)y 0.1784801E-13 GRAD(Rho)z -0.2106795E-14 Laplacian 0.6681745E+00 (-1/4)Del**2(Rho)) -0.1670436E+00 Diamond 0.1623237E+01 Metallicity 0.5586013E+01 Ellipticity 0.6324485E-01 Gb(Abramov) 0.2668804E+00 Vb(Abramov) -0.3667172E+00 Hb(Abramov) -0.9983677E-01 Ex_ueg -0.7167285E-01 Ec_ueg -0.9988734E-02 Delta_ex -0.7448710E-01 Delta_ec 0.1642239E-01 Delta_et -0.2229820E+00 Pxc 0.7175369E+01 Qxc -0.4535703E+01 3,-1 82 3 +1 0.448468 1.525303 -1.368670 Rho 0.7421068E-02 |GRAD(Rho)| 0.2779592E-15 GRAD(Rho)x 0.4790622E-16 GRAD(Rho)y -0.8252007E-16 GRAD(Rho)z 0.2610685E-15 Laplacian 0.2592131E-01 (-1/4)Del**2(Rho)) -0.6480328E-02 Diamond 0.8112256E-03 Metallicity 0.7505856E+00 Ellipticity -0.2864497E+01 Gb(Abramov) 0.5130892E-02 Vb(Abramov) -0.3781456E-02 Hb(Abramov) 0.1349436E-02 Ex_ueg -0.1069072E-02 Ec_ueg -0.2525443E-03 Delta_ex -0.1274752E-02 Delta_ec 0.6033930E-03 Delta_et -0.3768180E-02 Pxc 0.4233206E+01 Qxc -0.2112639E+01 3,+1 83 3 -1 1.192311 1.418415 1.698977 Rho 0.3342150E-01 |GRAD(Rho)| 0.1068974E-16 GRAD(Rho)x -0.9056225E-17 GRAD(Rho)y -0.4815859E-17 GRAD(Rho)z 0.3010461E-17 Laplacian 0.1243404E+00 (-1/4)Del**2(Rho)) -0.3108510E-01 Diamond 0.3367761E-01 Metallicity 0.1921812E+01 Ellipticity 0.2191915E+00 Gb(Abramov) 0.3068002E-01 Vb(Abramov) -0.3027494E-01 Hb(Abramov) 0.4050815E-03 Ex_ueg -0.7950962E-02 Ec_ueg -0.1521405E-02 Delta_ex -0.9057032E-02 Delta_ec 0.3349595E-02 Delta_et -0.3169643E-01 Pxc 0.5226065E+01 Qxc -0.2703919E+01 3,-1 84 3 +3 1.897618 -0.514501 1.404696 Rho 0.3982633E-02 |GRAD(Rho)| 0.2681454E-17 GRAD(Rho)x -0.9804913E-19 GRAD(Rho)y 0.2285774E-17 GRAD(Rho)z -0.1398506E-17 Laplacian 0.1623475E-01 (-1/4)Del**2(Rho)) -0.4058687E-02 Diamond 0.1494715E-03 Metallicity 0.4247350E+00 Ellipticity -0.4985713E+00 Gb(Abramov) 0.2993103E-02 Vb(Abramov) -0.1927518E-02 Hb(Abramov) 0.1065585E-02 Ex_ueg -0.4662427E-03 Ec_ueg -0.1033975E-03 Delta_ex -0.6103285E-03 Delta_ec 0.2205990E-03 Delta_et -0.1238454E-02 Pxc 0.4509225E+01 Qxc -0.2766687E+01 3,+3 85 3 +1 0.642605 -2.675838 0.113309 Rho 0.3157570E-01 |GRAD(Rho)| 0.4493188E-16 GRAD(Rho)x -0.3940440E-17 GRAD(Rho)y 0.4019069E-16 GRAD(Rho)z 0.1969911E-16 Laplacian 0.1298326E+00 (-1/4)Del**2(Rho)) -0.3245816E-01 Diamond 0.2484257E-01 Metallicity 0.1674240E+01 Ellipticity -0.9752920E+01 Gb(Abramov) 0.3069590E-01 Vb(Abramov) -0.2893364E-01 Hb(Abramov) 0.1762262E-02 Ex_ueg -0.7370933E-02 Ec_ueg -0.1425167E-02 Delta_ex -0.8711248E-02 Delta_ec 0.2404459E-02 Delta_et -0.2243704E-01 Pxc 0.5171979E+01 Qxc -0.3622955E+01 3,+1 86 3 -1 0.162262 -2.772831 2.580032 Rho 0.9424547E-01 |GRAD(Rho)| 0.4085958E-13 GRAD(Rho)x 0.2417944E-13 GRAD(Rho)y 0.2922566E-13 GRAD(Rho)z 0.1518950E-13 Laplacian 0.3766390E+00 (-1/4)Del**2(Rho)) -0.9415975E-01 Diamond 0.4380377E+00 Metallicity 0.3570990E+01 Ellipticity 0.2169307E-01 Gb(Abramov) 0.1188138E+00 Vb(Abramov) -0.1434678E+00 Hb(Abramov) -0.2465401E-01 Ex_ueg -0.3167615E-01 Ec_ueg -0.4977802E-02 Delta_ex -0.3623938E-01 Delta_ec 0.1070372E-01 Delta_et -0.1314493E+00 Pxc 0.6363481E+01 Qxc -0.3385682E+01 3,-1 87 3 -1 0.631426 -1.741045 1.705398 Rho 0.3428696E-01 |GRAD(Rho)| 0.5281004E-16 GRAD(Rho)x -0.1525260E-16 GRAD(Rho)y 0.2060169E-17 GRAD(Rho)z -0.5051747E-16 Laplacian 0.1283354E+00 (-1/4)Del**2(Rho)) -0.3208386E-01 Diamond 0.3618182E-01 Metallicity 0.1943039E+01 Ellipticity 0.2023314E+00 Gb(Abramov) 0.3177927E-01 Vb(Abramov) -0.3147468E-01 Hb(Abramov) 0.3045885E-03 Ex_ueg -0.8226662E-02 Ec_ueg -0.1566780E-02 Delta_ex -0.9421553E-02 Delta_ec 0.3480931E-02 Delta_et -0.3316668E-01 Pxc 0.5250681E+01 Qxc -0.2706619E+01 3,-1 88 3 +1 1.409205 -2.137291 1.038025 Rho 0.2822227E-01 |GRAD(Rho)| 0.4165980E-16 GRAD(Rho)x 0.2714552E-16 GRAD(Rho)y -0.8080501E-17 GRAD(Rho)z 0.3055103E-16 Laplacian 0.1113379E+00 (-1/4)Del**2(Rho)) -0.2783446E-01 Diamond 0.1722581E-01 Metallicity 0.1619162E+01 Ellipticity -0.4311010E+01 Gb(Abramov) 0.2606773E-01 Vb(Abramov) -0.2430099E-01 Hb(Abramov) 0.1766737E-02 Ex_ueg -0.6346112E-02 Ec_ueg -0.1252280E-02 Delta_ex -0.7155054E-02 Delta_ec 0.1892254E-02 Delta_et -0.1720042E-01 Pxc 0.5067646E+01 Qxc -0.3781233E+01 3,+1 89 3 +1 2.182565 -0.665647 1.576289 Rho 0.4093579E-02 |GRAD(Rho)| 0.2716311E-17 GRAD(Rho)x 0.2597325E-17 GRAD(Rho)y -0.5662388E-19 GRAD(Rho)z -0.7931226E-18 Laplacian 0.1664144E-01 (-1/4)Del**2(Rho)) -0.4160360E-02 Diamond 0.2559358E-03 Metallicity 0.4337713E+00 Ellipticity -0.1600767E+01 Gb(Abramov) 0.3074348E-02 Vb(Abramov) -0.1988335E-02 Hb(Abramov) 0.1086013E-02 Ex_ueg -0.4836404E-03 Ec_ueg -0.1081168E-03 Delta_ex -0.7472039E-03 Delta_ec 0.4359326E-03 Delta_et -0.2265408E-02 Pxc 0.4473315E+01 Qxc -0.1714036E+01 3,+1 90 3 -1 0.925655 3.117097 -1.200066 Rho 0.2421878E+00 |GRAD(Rho)| 0.7970411E-16 GRAD(Rho)x -0.5429142E-16 GRAD(Rho)y 0.2076247E-16 GRAD(Rho)z -0.5453537E-16 Laplacian 0.9271145E+00 (-1/4)Del**2(Rho)) -0.2317786E+00 Diamond 0.3272679E+01 Metallicity 0.6994125E+01 Ellipticity 0.1970938E-01 Gb(Abramov) 0.4247005E+00 Vb(Abramov) -0.6176225E+00 Hb(Abramov) -0.1929219E+00 Ex_ueg -0.1114948E+00 Ec_ueg -0.1459048E-01 Delta_ex -0.1120579E+00 Delta_ec 0.2002869E-01 Delta_et -0.2757418E+00 Pxc 0.7641614E+01 Qxc -0.5594870E+01 3,-1 91 3 -1 2.029686 2.925945 -0.273926 Rho 0.1127770E+00 |GRAD(Rho)| 0.4471621E-14 GRAD(Rho)x -0.3675703E-14 GRAD(Rho)y 0.1613374E-14 GRAD(Rho)z 0.1970185E-14 Laplacian 0.4336622E+00 (-1/4)Del**2(Rho)) -0.1084155E+00 Diamond 0.6361637E+00 Metallicity 0.4183079E+01 Ellipticity 0.2399748E-01 Gb(Abramov) 0.1478622E+00 Vb(Abramov) -0.1873088E+00 Hb(Abramov) -0.3944661E-01 Ex_ueg -0.4024197E-01 Ec_ueg -0.6105336E-02 Delta_ex -0.4365655E-01 Delta_ec 0.1210102E-01 Delta_et -0.1543019E+00 Pxc 0.6591279E+01 Qxc -0.3607675E+01 3,-1 92 3 +1 0.964155 -0.225178 1.554433 Rho 0.6645549E-02 |GRAD(Rho)| 0.1118206E-16 GRAD(Rho)x -0.1185955E-17 GRAD(Rho)y 0.6861484E-17 GRAD(Rho)z -0.8749395E-17 Laplacian 0.2599083E-01 (-1/4)Del**2(Rho)) -0.6497708E-02 Diamond 0.4907270E-03 Metallicity 0.6227940E+00 Ellipticity -0.1349735E+01 Gb(Abramov) 0.5006261E-02 Vb(Abramov) -0.3514814E-02 Hb(Abramov) 0.1491447E-02 Ex_ueg -0.9227687E-03 Ec_ueg -0.2184006E-03 Delta_ex -0.1113811E-02 Delta_ec 0.3668040E-03 Delta_et -0.2344066E-02 Pxc 0.4225120E+01 Qxc -0.3036530E+01 3,+1 93 3 -1 1.079729 -1.128844 -1.661459 Rho 0.7555401E-02 |GRAD(Rho)| 0.4819879E-15 GRAD(Rho)x -0.1506502E-15 GRAD(Rho)y 0.8440816E-16 GRAD(Rho)z 0.4499913E-15 Laplacian 0.2730901E-01 (-1/4)Del**2(Rho)) -0.6827252E-02 Diamond 0.1225264E-02 Metallicity 0.7340682E+00 Ellipticity 0.1562354E+01 Gb(Abramov) 0.5386779E-02 Vb(Abramov) -0.3946307E-02 Hb(Abramov) 0.1440473E-02 Ex_ueg -0.1094952E-02 Ec_ueg -0.2584871E-03 Delta_ex -0.1535622E-02 Delta_ec 0.9699684E-03 Delta_et -0.5918464E-02 Pxc 0.4236003E+01 Qxc -0.1583167E+01 3,-1 94 3 -1 0.524773 0.540940 0.106058 Rho 0.1614196E+00 |GRAD(Rho)| 0.2629294E-15 GRAD(Rho)x 0.2081668E-15 GRAD(Rho)y 0.1422473E-15 GRAD(Rho)z 0.7459311E-16 Laplacian 0.3939774E+00 (-1/4)Del**2(Rho)) -0.9849435E-01 Diamond 0.8900547E+00 Metallicity 0.8370198E+01 Ellipticity 0.1017165E-01 Gb(Abramov) 0.2030658E+00 Vb(Abramov) -0.3076372E+00 Hb(Abramov) -0.1045714E+00 Ex_ueg -0.6491227E-01 Ec_ueg -0.9178497E-02 Delta_ex -0.4324684E-01 Delta_ec 0.1010569E-01 Delta_et -0.1365912E+00 Pxc 0.7072212E+01 Qxc -0.4279457E+01 3,-1 95 3 -1 1.404623 0.665098 3.061344 Rho 0.1158470E+00 |GRAD(Rho)| 0.2007928E-14 GRAD(Rho)x -0.1163230E-15 GRAD(Rho)y 0.2004554E-14 GRAD(Rho)z 0.2070996E-17 Laplacian 0.4903167E+00 (-1/4)Del**2(Rho)) -0.1225792E+00 Diamond 0.7350537E+00 Metallicity 0.3869110E+01 Ellipticity 0.3342633E-01 Gb(Abramov) 0.1607648E+00 Vb(Abramov) -0.1989505E+00 Hb(Abramov) -0.3818566E-01 Ex_ueg -0.4170916E-01 Ec_ueg -0.6294625E-02 Delta_ex -0.4956275E-01 Delta_ec 0.1340171E-01 Delta_et -0.1714445E+00 Pxc 0.6626155E+01 Qxc -0.3698239E+01 3,-1 96 3 -1 1.531251 -3.219220 -0.268818 Rho 0.1133380E+00 |GRAD(Rho)| 0.4165616E-15 GRAD(Rho)x -0.3878327E-15 GRAD(Rho)y -0.1519780E-15 GRAD(Rho)z 0.3477560E-17 Laplacian 0.4359917E+00 (-1/4)Del**2(Rho)) -0.1089979E+00 Diamond 0.6434852E+00 Metallicity 0.4195277E+01 Ellipticity 0.2406994E-01 Gb(Abramov) 0.1488780E+00 Vb(Abramov) -0.1887581E+00 Hb(Abramov) -0.3988011E-01 Ex_ueg -0.4050907E-01 Ec_ueg -0.6139872E-02 Delta_ex -0.4394335E-01 Delta_ec 0.1215425E-01 Delta_et -0.1551276E+00 Pxc 0.6597707E+01 Qxc -0.3615470E+01 3,-1 97 3 -1 1.041328 2.160054 0.111900 Rho 0.6226251E-01 |GRAD(Rho)| 0.9474162E-13 GRAD(Rho)x -0.3404604E-16 GRAD(Rho)y 0.8866277E-13 GRAD(Rho)z -0.3338991E-13 Laplacian 0.2391818E+00 (-1/4)Del**2(Rho)) -0.5979546E-01 Diamond 0.1611135E+00 Metallicity 0.2817924E+01 Ellipticity 0.1868347E-01 Gb(Abramov) 0.6794682E-01 Vb(Abramov) -0.7609818E-01 Hb(Abramov) -0.8151360E-02 Ex_ueg -0.1822583E-01 Ec_ueg -0.3103142E-02 Delta_ex -0.2074205E-01 Delta_ec 0.6985061E-02 Delta_et -0.7785155E-01 Pxc 0.5873346E+01 Qxc -0.2969487E+01 3,-1 98 3 +1 1.149935 2.275945 1.042219 Rho 0.2801180E-01 |GRAD(Rho)| 0.6162857E-16 GRAD(Rho)x -0.3860254E-17 GRAD(Rho)y -0.5181478E-16 GRAD(Rho)z -0.3314223E-16 Laplacian 0.1109757E+00 (-1/4)Del**2(Rho)) -0.2774393E-01 Diamond 0.1734074E-01 Metallicity 0.1604305E+01 Ellipticity -0.4833186E+01 Gb(Abramov) 0.2591424E-01 Vb(Abramov) -0.2408455E-01 Hb(Abramov) 0.1829692E-02 Ex_ueg -0.6283087E-02 Ec_ueg -0.1241517E-02 Delta_ex -0.7149830E-02 Delta_ec 0.1943938E-02 Delta_et -0.1763008E-01 Pxc 0.5060814E+01 Qxc -0.3678013E+01 3,+1 99 3 -1 1.553407 2.036198 3.827289 Rho 0.2493581E+00 |GRAD(Rho)| 0.1687542E-13 GRAD(Rho)x -0.6718177E-14 GRAD(Rho)y -0.5448658E-14 GRAD(Rho)z -0.1448993E-13 Laplacian 0.8927626E+00 (-1/4)Del**2(Rho)) -0.2231906E+00 Diamond 0.3305244E+01 Metallicity 0.7625173E+01 Ellipticity 0.9125639E-02 Gb(Abramov) 0.4324383E+00 Vb(Abramov) -0.6416860E+00 Hb(Abramov) -0.2092477E+00 Ex_ueg -0.1159177E+00 Ec_ueg -0.1508841E-01 Delta_ex -0.1089442E+00 Delta_ec 0.1948840E-01 Delta_et -0.2702042E+00 Pxc 0.7682565E+01 Qxc -0.5590207E+01 3,-1 100 3 -1 1.293664 2.515412 2.406092 Rho 0.1955084E+00 |GRAD(Rho)| 0.1112995E-13 GRAD(Rho)x -0.9503301E-14 GRAD(Rho)y 0.5791808E-14 GRAD(Rho)z 0.1346037E-15 Laplacian 0.7410971E+00 (-1/4)Del**2(Rho)) -0.1852743E+00 Diamond 0.2058231E+01 Metallicity 0.6123696E+01 Ellipticity 0.5034537E-01 Gb(Abramov) 0.3126101E+00 Vb(Abramov) -0.4399458E+00 Hb(Abramov) -0.1273358E+00 Ex_ueg -0.8380543E-01 Ec_ueg -0.1141800E-01 Delta_ex -0.8499479E-01 Delta_ec 0.1747621E-01 Delta_et -0.2395432E+00 Pxc 0.7339766E+01 Qxc -0.4863456E+01 3,-1 101 3 +1 2.005215 1.880280 0.108798 Rho 0.3165389E-01 |GRAD(Rho)| 0.6377479E-15 GRAD(Rho)x 0.4021413E-15 GRAD(Rho)y 0.4882739E-15 GRAD(Rho)z -0.8119940E-16 Laplacian 0.1306706E+00 (-1/4)Del**2(Rho)) -0.3266765E-01 Diamond 0.2523747E-01 Metallicity 0.1670374E+01 Ellipticity -0.1076150E+02 Gb(Abramov) 0.3087296E-01 Vb(Abramov) -0.2907828E-01 Hb(Abramov) 0.1794684E-02 Ex_ueg -0.7395277E-02 Ec_ueg -0.1429228E-02 Delta_ex -0.8785111E-02 Delta_ec 0.2441116E-02 Delta_et -0.2279194E-01 Pxc 0.5174316E+01 Qxc -0.3598810E+01 3,+1 102 3 -1 1.357451 -1.980556 0.121984 Rho 0.6207421E-01 |GRAD(Rho)| 0.1472308E-14 GRAD(Rho)x -0.1177619E-14 GRAD(Rho)y 0.7781785E-15 GRAD(Rho)z 0.4187401E-15 Laplacian 0.2386764E+00 (-1/4)Del**2(Rho)) -0.5966909E-01 Diamond 0.1601052E+00 Metallicity 0.2809673E+01 Ellipticity 0.1821228E-01 Gb(Abramov) 0.6772117E-01 Vb(Abramov) -0.7577324E-01 Hb(Abramov) -0.8052078E-02 Ex_ueg -0.1815237E-01 Ec_ueg -0.3092426E-02 Delta_ex -0.2068190E-01 Delta_ec 0.6970067E-02 Delta_et -0.7762548E-01 Pxc 0.5869945E+01 Qxc -0.2967246E+01 3,-1 103 3 -1 1.153553 3.228530 0.881336 Rho 0.6996963E-01 |GRAD(Rho)| 0.2787555E-13 GRAD(Rho)x -0.9403210E-14 GRAD(Rho)y 0.2727946E-14 GRAD(Rho)z -0.2609951E-13 Laplacian 0.2769701E+00 (-1/4)Del**2(Rho)) -0.6924253E-01 Diamond 0.2193436E+00 Metallicity 0.2955944E+01 Ellipticity 0.1018427E-01 Gb(Abramov) 0.8027453E-01 Vb(Abramov) -0.9130653E-01 Hb(Abramov) -0.1103200E-01 Ex_ueg -0.2129436E-01 Ec_ueg -0.3545326E-02 Delta_ex -0.2477134E-01 Delta_ec 0.8114880E-02 Delta_et -0.9310904E-01 Pxc 0.6006318E+01 Qxc -0.3052583E+01 3,-1 104 3 -1 2.262703 1.073109 0.480418 Rho 0.4603374E-01 |GRAD(Rho)| 0.1619351E-15 GRAD(Rho)x -0.1617388E-15 GRAD(Rho)y 0.7367658E-17 GRAD(Rho)z -0.3040637E-17 Laplacian 0.1793677E+00 (-1/4)Del**2(Rho)) -0.4484192E-01 Diamond 0.7860768E-01 Metallicity 0.2271587E+01 Ellipticity 0.5453769E-01 Gb(Abramov) 0.4687167E-01 Vb(Abramov) -0.4890142E-01 Hb(Abramov) -0.2029746E-02 Ex_ueg -0.1218485E-01 Ec_ueg -0.2196836E-02 Delta_ex -0.1433326E-01 Delta_ec 0.5119557E-02 Delta_et -0.5277540E-01 Pxc 0.5546544E+01 Qxc -0.2799707E+01 3,-1 105 3 -1 2.319515 1.530565 2.580581 Rho 0.9310363E-01 |GRAD(Rho)| 0.2021581E-15 GRAD(Rho)x -0.1929609E-15 GRAD(Rho)y 0.5847323E-16 GRAD(Rho)z -0.1465875E-16 Laplacian 0.3727672E+00 (-1/4)Del**2(Rho)) -0.9319179E-01 Diamond 0.4268679E+00 Metallicity 0.3535520E+01 Ellipticity 0.2244270E-01 Gb(Abramov) 0.1170414E+00 Vb(Abramov) -0.1408911E+00 Hb(Abramov) -0.2384964E-01 Ex_ueg -0.3116549E-01 Ec_ueg -0.4909223E-02 Delta_ex -0.3576000E-01 Delta_ec 0.1061046E-01 Delta_et -0.1299633E+00 Pxc 0.6348353E+01 Qxc -0.3370259E+01 3,-1 106 3 -1 3.195811 1.897672 0.075012 Rho 0.1741138E+00 |GRAD(Rho)| 0.1333509E-15 GRAD(Rho)x -0.1092334E-16 GRAD(Rho)y 0.1326521E-15 GRAD(Rho)z 0.8158621E-17 Laplacian 0.6696902E+00 (-1/4)Del**2(Rho)) -0.1674226E+00 Diamond 0.1629733E+01 Metallicity 0.5586346E+01 Ellipticity 0.6357024E-01 Gb(Abramov) 0.2674951E+00 Vb(Abramov) -0.3675676E+00 Hb(Abramov) -0.1000725E+00 Ex_ueg -0.7180631E-01 Ec_ueg -0.1000462E-01 Delta_ex -0.7468284E-01 Delta_ec 0.1645493E-01 Delta_et -0.2234627E+00 Pxc 0.7177314E+01 Qxc -0.4538631E+01 3,-1 107 3 -1 3.307638 0.095786 0.288996 Rho 0.1635796E+00 |GRAD(Rho)| 0.2198545E-15 GRAD(Rho)x -0.2329679E-16 GRAD(Rho)y -0.2121784E-15 GRAD(Rho)z -0.5266512E-16 Laplacian 0.7024160E+00 (-1/4)Del**2(Rho)) -0.1756040E+00 Diamond 0.1559424E+01 Metallicity 0.4799918E+01 Ellipticity 0.3026907E-01 Gb(Abramov) 0.2575501E+00 Vb(Abramov) -0.3394963E+00 Hb(Abramov) -0.8194613E-01 Ex_ueg -0.6607296E-01 Ec_ueg -0.9318394E-02 Delta_ex -0.7688753E-01 Delta_ec 0.1711791E-01 Delta_et -0.2296498E+00 Pxc 0.7090595E+01 Qxc -0.4491643E+01 3,-1 108 3 -1 3.364977 1.226686 1.445760 Rho 0.1992843E+00 |GRAD(Rho)| 0.2081404E-13 GRAD(Rho)x 0.1928595E-13 GRAD(Rho)y 0.8097635E-16 GRAD(Rho)z -0.7827506E-14 Laplacian 0.7433940E+00 (-1/4)Del**2(Rho)) -0.1858485E+00 Diamond 0.2136994E+01 Metallicity 0.6302543E+01 Ellipticity 0.5640820E-01 Gb(Abramov) 0.3191187E+00 Vb(Abramov) -0.4523889E+00 Hb(Abramov) -0.1332702E+00 Ex_ueg -0.8597043E-01 Ec_ueg -0.1167013E-01 Delta_ex -0.8584111E-01 Delta_ec 0.1773610E-01 Delta_et -0.2445194E+00 Pxc 0.7366705E+01 Qxc -0.4839909E+01 3,-1 109 3 -1 4.442353 1.101638 0.396682 Rho 0.2503759E+00 |GRAD(Rho)| 0.1488687E-13 GRAD(Rho)x 0.8889048E-14 GRAD(Rho)y -0.1428003E-14 GRAD(Rho)z -0.1185599E-13 Laplacian 0.9214802E+00 (-1/4)Del**2(Rho)) -0.2303701E+00 Diamond 0.3402486E+01 Metallicity 0.7437859E+01 Ellipticity 0.5467767E-02 Gb(Abramov) 0.4391567E+00 Vb(Abramov) -0.6479433E+00 Hb(Abramov) -0.2087866E+00 Ex_ueg -0.1165489E+00 Ec_ueg -0.1515931E-01 Delta_ex -0.1124388E+00 Delta_ec 0.1985832E-01 Delta_et -0.2742762E+00 Pxc 0.7688273E+01 Qxc -0.5662053E+01 3,-1 110 3 -1 -4.216590 -1.110510 -0.229342 Rho 0.2330137E+00 |GRAD(Rho)| 0.8434737E-15 GRAD(Rho)x 0.7876729E-15 GRAD(Rho)y 0.2905120E-15 GRAD(Rho)z -0.8137615E-16 Laplacian 0.8497356E+00 (-1/4)Del**2(Rho)) -0.2124339E+00 Diamond 0.2909310E+01 Metallicity 0.7155366E+01 Ellipticity 0.2554623E-01 Gb(Abramov) 0.3949630E+00 Vb(Abramov) -0.5774921E+00 Hb(Abramov) -0.1825291E+00 Ex_ueg -0.1058995E+00 Ec_ueg -0.1395751E-01 Delta_ex -0.1019274E+00 Delta_ec 0.1902439E-01 Delta_et -0.2636042E+00 Pxc 0.7587275E+01 Qxc -0.5357723E+01 3,-1 111 3 -1 -2.840041 -0.142613 2.422248 Rho 0.2008231E+00 |GRAD(Rho)| 0.8494668E-14 GRAD(Rho)x 0.5925653E-14 GRAD(Rho)y 0.3072629E-14 GRAD(Rho)z 0.5254044E-14 Laplacian 0.7574957E+00 (-1/4)Del**2(Rho)) -0.1893739E+00 Diamond 0.2172166E+01 Metallicity 0.6265020E+01 Ellipticity 0.5099537E-01 Gb(Abramov) 0.3239879E+00 Vb(Abramov) -0.4586018E+00 Hb(Abramov) -0.1346139E+00 Ex_ueg -0.8685669E-01 Ec_ueg -0.1177312E-01 Delta_ex -0.8746814E-01 Delta_ec 0.1772646E-01 Delta_et -0.2434962E+00 Pxc 0.7377544E+01 Qxc -0.4934327E+01 3,-1 112 3 -1 -3.382634 -0.624197 0.881995 Rho 0.5987957E-01 |GRAD(Rho)| 0.4088678E-15 GRAD(Rho)x -0.5290454E-16 GRAD(Rho)y -0.8200740E-16 GRAD(Rho)z -0.3970501E-15 Laplacian 0.2389771E+00 (-1/4)Del**2(Rho)) -0.5974427E-01 Diamond 0.1568600E+00 Metallicity 0.2642742E+01 Ellipticity 0.1235166E-01 Gb(Abramov) 0.6614429E-01 Vb(Abramov) -0.7254431E-01 Hb(Abramov) -0.6400024E-02 Ex_ueg -0.1730175E-01 Ec_ueg -0.2967847E-02 Delta_ex -0.2066050E-01 Delta_ec 0.7235630E-02 Delta_et -0.7997704E-01 Pxc 0.5829730E+01 Qxc -0.2855384E+01 3,-1 113 3 -1 -3.187673 -0.764110 -1.202962 Rho 0.2325107E+00 |GRAD(Rho)| 0.1956283E-12 GRAD(Rho)x -0.3998485E-13 GRAD(Rho)y -0.3082739E-14 GRAD(Rho)z 0.1914736E-12 Laplacian 0.8808144E+00 (-1/4)Del**2(Rho)) -0.2202036E+00 Diamond 0.2975506E+01 Metallicity 0.6878077E+01 Ellipticity 0.1919669E-01 Gb(Abramov) 0.3992320E+00 Vb(Abramov) -0.5782603E+00 Hb(Abramov) -0.1790283E+00 Ex_ueg -0.1055948E+00 Ec_ueg -0.1392294E-01 Delta_ex -0.1054162E+00 Delta_ec 0.1941162E-01 Delta_et -0.2675890E+00 Pxc 0.7584230E+01 Qxc -0.5430573E+01 3,-1 114 3 -1 -2.542049 0.331782 3.831962 Rho 0.2486190E+00 |GRAD(Rho)| 0.8351261E-15 GRAD(Rho)x 0.4439808E-16 GRAD(Rho)y -0.4205349E-16 GRAD(Rho)z -0.8328841E-15 Laplacian 0.8937775E+00 (-1/4)Del**2(Rho)) -0.2234444E+00 Diamond 0.3294997E+01 Metallicity 0.7578926E+01 Ellipticity 0.1031675E-01 Gb(Abramov) 0.4312076E+00 Vb(Abramov) -0.6389709E+00 Hb(Abramov) -0.2077633E+00 Ex_ueg -0.1154598E+00 Ec_ueg -0.1503695E-01 Delta_ex -0.1089720E+00 Delta_ec 0.1950811E-01 Delta_et -0.2703663E+00 Pxc 0.7678404E+01 Qxc -0.5585985E+01 3,-1 115 3 -1 -0.128821 -1.548401 3.063040 Rho 0.1169196E+00 |GRAD(Rho)| 0.3729745E-13 GRAD(Rho)x 0.4021983E-14 GRAD(Rho)y 0.3414126E-13 GRAD(Rho)z 0.1446713E-13 Laplacian 0.4952504E+00 (-1/4)Del**2(Rho)) -0.1238126E+00 Diamond 0.7503147E+00 Metallicity 0.3889861E+01 Ellipticity 0.3234818E-01 Gb(Abramov) 0.1628107E+00 Vb(Abramov) -0.2018088E+00 Hb(Abramov) -0.3899809E-01 Ex_ueg -0.4222487E-01 Ec_ueg -0.6360921E-02 Delta_ex -0.5016512E-01 Delta_ec 0.1349765E-01 Delta_et -0.1729440E+00 Pxc 0.6638169E+01 Qxc -0.3716580E+01 3,-1 116 3 -1 -0.028547 -0.005009 -1.055880 Rho 0.2119086E+00 |GRAD(Rho)| 0.1901642E-13 GRAD(Rho)x 0.3762182E-15 GRAD(Rho)y 0.7003946E-16 GRAD(Rho)z 0.1901257E-13 Laplacian 0.6177698E+00 (-1/4)Del**2(Rho)) -0.1544424E+00 Diamond 0.1800662E+01 Metallicity 0.8401708E+01 Ellipticity 0.6948720E-03 Gb(Abramov) 0.3192250E+00 Vb(Abramov) -0.4840076E+00 Hb(Abramov) -0.1647826E+00 Ex_ueg -0.9330751E-01 Ec_ueg -0.1251889E-01 Delta_ex -0.7176348E-01 Delta_ec 0.1324435E-01 Delta_et -0.1789272E+00 Pxc 0.7453335E+01 Qxc -0.5418424E+01 3,-1 117 3 -1 0.200348 -0.732520 0.111719 Rho 0.1616317E+00 |GRAD(Rho)| 0.2378913E-15 GRAD(Rho)x -0.1301043E-15 GRAD(Rho)y 0.1214306E-15 GRAD(Rho)z -0.1578598E-15 Laplacian 0.3955600E+00 (-1/4)Del**2(Rho)) -0.9889000E-01 Diamond 0.8959302E+00 Metallicity 0.8354969E+01 Ellipticity 0.8512857E-02 Gb(Abramov) 0.2036305E+00 Vb(Abramov) -0.3083710E+00 Hb(Abramov) -0.1047405E+00 Ex_ueg -0.6502599E-01 Ec_ueg -0.9192219E-02 Delta_ex -0.4344266E-01 Delta_ec 0.1015728E-01 Delta_et -0.1373483E+00 Pxc 0.7074026E+01 Qxc -0.4276999E+01 3,-1 118 3 -1 1.530224 -2.378360 2.410189 Rho 0.1951576E+00 |GRAD(Rho)| 0.6357561E-15 GRAD(Rho)x 0.6123032E-15 GRAD(Rho)y -0.1098839E-15 GRAD(Rho)z -0.1311343E-15 Laplacian 0.7411008E+00 (-1/4)Del**2(Rho)) -0.1852752E+00 Diamond 0.2052955E+01 Metallicity 0.6105363E+01 Ellipticity 0.5134671E-01 Gb(Abramov) 0.3120455E+00 Vb(Abramov) -0.4388158E+00 Hb(Abramov) -0.1267703E+00 Ex_ueg -0.8360499E-01 Ec_ueg -0.1139461E-01 Delta_ex -0.8495042E-01 Delta_ec 0.1747418E-01 Delta_et -0.2394425E+00 Pxc 0.7337238E+01 Qxc -0.4861482E+01 3,-1 119 3 -1 0.980134 -2.363053 3.828451 Rho 0.2495386E+00 |GRAD(Rho)| 0.4115227E-15 GRAD(Rho)x 0.1412444E-15 GRAD(Rho)y -0.2275198E-15 GRAD(Rho)z 0.3124671E-15 Laplacian 0.8942998E+00 (-1/4)Del**2(Rho)) -0.2235749E+00 Diamond 0.3313218E+01 Metallicity 0.7621250E+01 Ellipticity 0.9381846E-02 Gb(Abramov) 0.4330367E+00 Vb(Abramov) -0.6424985E+00 Hb(Abramov) -0.2094618E+00 Ex_ueg -0.1160296E+00 Ec_ueg -0.1510098E-01 Delta_ex -0.1091495E+00 Delta_ec 0.1951225E-01 Delta_et -0.2705142E+00 Pxc 0.7683579E+01 Qxc -0.5593894E+01 3,-1 120 3 -1 2.246149 -2.349495 -1.189655 Rho 0.2422034E+00 |GRAD(Rho)| 0.4073808E-14 GRAD(Rho)x 0.1890849E-15 GRAD(Rho)y -0.8012525E-15 GRAD(Rho)z 0.3989756E-14 Laplacian 0.9271944E+00 (-1/4)Del**2(Rho)) -0.2317986E+00 Diamond 0.3273468E+01 Metallicity 0.6994278E+01 Ellipticity 0.1948270E-01 Gb(Abramov) 0.4247430E+00 Vb(Abramov) -0.6176875E+00 Hb(Abramov) -0.1929444E+00 Ex_ueg -0.1115044E+00 Ec_ueg -0.1459156E-01 Delta_ex -0.1120708E+00 Delta_ec 0.2003239E-01 Delta_et -0.2758039E+00 Pxc 0.7641705E+01 Qxc -0.5594481E+01 3,-1 121 3 -1 2.224649 -2.611535 0.889502 Rho 0.7017159E-01 |GRAD(Rho)| 0.1864152E-15 GRAD(Rho)x 0.1709842E-16 GRAD(Rho)y 0.3872783E-16 GRAD(Rho)z -0.1815446E-15 Laplacian 0.2774657E+00 (-1/4)Del**2(Rho)) -0.6936643E-01 Diamond 0.2205788E+00 Metallicity 0.2964872E+01 Ellipticity 0.1056776E-01 Gb(Abramov) 0.8052140E-01 Vb(Abramov) -0.9167636E-01 Hb(Abramov) -0.1115496E-01 Ex_ueg -0.2137635E-01 Ec_ueg -0.3557003E-02 Delta_ex -0.2483361E-01 Delta_ec 0.8128222E-02 Delta_et -0.9332717E-01 Pxc 0.6009651E+01 Qxc -0.3055233E+01 3,-1 122 3 -1 2.756599 -1.575429 -0.065663 Rho 0.1211995E+00 |GRAD(Rho)| 0.2795964E-15 GRAD(Rho)x -0.1954952E-16 GRAD(Rho)y -0.2773389E-15 GRAD(Rho)z -0.2958178E-16 Laplacian 0.5162349E+00 (-1/4)Del**2(Rho)) -0.1290587E+00 Diamond 0.8266265E+00 Metallicity 0.3962178E+01 Ellipticity 0.2737812E-01 Gb(Abramov) 0.1712648E+00 Vb(Abramov) -0.2134708E+00 Hb(Abramov) -0.4220604E-01 Ex_ueg -0.4429822E-01 Ec_ueg -0.6626255E-02 Delta_ex -0.5287112E-01 Delta_ec 0.1418831E-01 Delta_et -0.1833468E+00 Pxc 0.6685257E+01 Qxc -0.3726386E+01 3,-1 123 3 -1 1.177955 -1.066215 3.064554 Rho 0.1730746E+00 |GRAD(Rho)| 0.3626429E-13 GRAD(Rho)x 0.3549048E-13 GRAD(Rho)y 0.7281719E-14 GRAD(Rho)z -0.1581546E-14 Laplacian 0.7208581E+00 (-1/4)Del**2(Rho)) -0.1802145E+00 Diamond 0.1732214E+01 Metallicity 0.5138295E+01 Ellipticity 0.2175050E-01 Gb(Abramov) 0.2744756E+00 Vb(Abramov) -0.3687367E+00 Hb(Abramov) -0.9426107E-01 Ex_ueg -0.7123547E-01 Ec_ueg -0.9936640E-02 Delta_ex -0.8019070E-01 Delta_ec 0.1760048E-01 Delta_et -0.2384653E+00 Pxc 0.7168970E+01 Qxc -0.4556165E+01 3,-1 124 3 -1 3.084154 -3.100352 -0.228560 Rho 0.2425604E+00 |GRAD(Rho)| 0.5655054E-15 GRAD(Rho)x -0.3500889E-15 GRAD(Rho)y 0.4439266E-15 GRAD(Rho)z -0.1278003E-16 Laplacian 0.9004577E+00 (-1/4)Del**2(Rho)) -0.2251144E+00 Diamond 0.3206301E+01 Metallicity 0.7219654E+01 Ellipticity 0.2742784E-01 Gb(Abramov) 0.4209510E+00 Vb(Abramov) -0.6167875E+00 Hb(Abramov) -0.1958365E+00 Ex_ueg -0.1117236E+00 Ec_ueg -0.1461629E-01 Delta_ex -0.1089944E+00 Delta_ec 0.1964837E-01 Delta_et -0.2714489E+00 Pxc 0.7643775E+01 Qxc -0.5547250E+01 3,-1 125 3 -1 1.151914 4.214902 -0.235128 Rho 0.2424788E+00 |GRAD(Rho)| 0.3324725E-14 GRAD(Rho)x -0.2194290E-15 GRAD(Rho)y 0.1210295E-14 GRAD(Rho)z -0.3088824E-14 Laplacian 0.8999507E+00 (-1/4)Del**2(Rho)) -0.2249877E+00 Diamond 0.3203566E+01 Metallicity 0.7219673E+01 Ellipticity 0.2750045E-01 Gb(Abramov) 0.4207147E+00 Vb(Abramov) -0.6164417E+00 Hb(Abramov) -0.1957270E+00 Ex_ueg -0.1116735E+00 Ec_ueg -0.1461064E-01 Delta_ex -0.1089254E+00 Delta_ec 0.1964273E-01 Delta_et -0.2713840E+00 Pxc 0.7643302E+01 Qxc -0.5545329E+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 76 65 75 81 73 124 97 90 77 125 91 103 54 114 67 63 111 53 102 122 120 121 96 99 83 95 80 105 100 50 49 66 46 48 57 113 42 61 112 110 87 119 123 115 118 86 104 107 109 108 106 117 60 79 93 116 94 68 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 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2.557359 2.012945 1.849006 2.108217 1.823596 1.728108 2.411200 1.874359 1.858325 1.816006 2.312639 1.728218 2.006758 2.060657 2.279771 1.728617 2.544889 1.729354 1.854976 2.009338 1.824284 2.103584 2.415445 1.872401 1.727153 1.812684 1.865458 1.759941 3.134956 3.177399 3.179064 1.637346 1.760586 1.758348 30 25 24 26 23 22 30 23 28 23 28 27 31 21 23 27 25 30 27 24 22 27 28 22 33 29 25 27 26 25 31 25 24 24 30 23 26 28 27 22 32 21 22 26 24 29 27 25 22 23 25 25 35 35 35 23 25 26 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 W O W W W W W O O Mo W W O O O O O O O O O O O O O O O O O O O O O O O As O O O O O 2.5308 -0.7670 2.4007 2.4736 2.3994 2.4827 2.5246 -0.7554 -0.7464 2.2533 2.4840 2.5367 -1.1026 -0.8206 -1.0998 -1.0945 -0.6469 -1.0015 -0.7538 -0.9614 -0.7575 -0.9633 -0.7342 -0.9758 -1.0036 -0.7674 -0.9596 -0.7342 -0.9293 -0.7448 -0.9181 -0.9356 -0.9203 -0.9648 -0.9112 2.1224 -0.6771 -0.9210 -0.9649 -0.9298 -0.7459 2.0731 1.9676 2.1267 2.0963 2.1273 2.0963 2.0746 1.9719 1.9740 2.0173 2.0962 2.0729 1.9281 1.9700 1.9281 1.9303 1.9812 1.9278 1.9718 1.9350 1.9713 1.9346 1.9672 1.9315 1.9277 1.9674 1.9357 1.9674 1.9518 1.9743 1.9552 1.9485 1.9549 1.9472 1.9546 0.8901 1.9811 1.9551 1.9474 1.9518 1.9740 6.0845 4.7638 6.0974 6.0863 6.0978 6.0836 6.0886 4.7461 4.7342 6.0764 6.0837 6.0828 5.1402 4.8146 5.1376 5.1307 4.6307 5.0448 4.7445 4.9946 4.7489 4.9971 4.7303 5.0175 5.0471 4.7643 4.9922 4.7301 4.9459 4.7323 4.9245 4.9541 4.9271 4.9826 4.9255 1.4201 4.6621 4.9276 4.9823 4.9463 4.7338 3.2841 0.0357 3.3475 3.3154 3.3478 3.3089 3.2847 0.0375 0.0382 3.6530 3.3076 3.2801 0.0342 0.0360 0.0340 0.0335 0.0350 0.0288 0.0375 0.0317 0.0373 0.0315 0.0367 0.0268 0.0287 0.0357 0.0318 0.0367 0.0317 0.0383 0.0384 0.0330 0.0383 0.0350 0.0311 10.5675 0.0339 0.0382 0.0351 0.0317 0.0382 14.0275 0.0000 14.0277 14.0285 14.0277 14.0285 14.0275 0.0000 0.0000 0.0000 14.0285 14.0275 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 W O W W W W W O O Mo W W O O O O O O O O O O O O O O O O O O O O O O O As O O O O O 2.471155 -0.804714 2.477125 2.494072 2.477168 2.494131 2.470893 -0.782817 -0.771370 3.132368 2.496303 2.473520 -1.103568 -0.958106 -1.102839 -1.155012 -0.936338 -0.966861 -0.781524 -0.946126 -0.785746 -0.948274 -0.794211 -1.072149 -0.968970 -0.805310 -0.945514 -0.794347 -0.926794 -0.769660 -0.884872 -1.008480 -0.886516 -0.919820 -0.974351 2.262900 -0.949908 -0.887195 -0.919687 -0.927555 -0.771001 1.955187 -0.689349 1.942182 1.942182 1.941996 1.941276 1.949677 -0.662296 -0.640147 2.338484 1.942163 1.949299 -0.795146 -0.807791 -0.792189 -0.862712 -0.709665 -0.718049 -0.661188 -0.713251 -0.663315 -0.714950 -0.688992 -0.825207 -0.717370 -0.690132 -0.712739 -0.688859 -0.770303 -0.642538 -0.727554 -0.821438 -0.727154 -0.744018 -0.825343 1.706054 -0.714658 -0.728653 -0.742174 -0.770215 -0.641106 2.054556 -0.668963 2.027910 2.020960 2.024990 2.026374 2.049681 -0.631432 -0.622290 2.429228 2.022312 2.054440 -0.837370 -0.760762 -0.826981 -0.886235 -0.722039 -0.826799 -0.630000 -0.801301 -0.633932 -0.800489 -0.700635 -0.929968 -0.829418 -0.671021 -0.800071 -0.701175 -0.812593 -0.626638 -0.744086 -0.876985 -0.743750 -0.793723 -0.859357 1.705820 -0.700423 -0.746948 -0.788647 -0.814873 -0.627364 -1.64265827 -0.72247882 -12.25310551 12.38381591 -5.39114323 3.45136788 3.17133105 -14.81459042 0.67804471 20.20573365 -303.4334 321.9637 -61.4266 -297.3157 -11.5648 -351.7768 Jun10-2024 15:28:09 Nodes: 1 Procs: 1 Jun10-2024 15:28:12 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:17 Nodes: 1 Procs: 1 Jun10-2024 15:28:22 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Jun10-2024 15:28:29 Nodes: 1 Procs: 1 Jun10-2024 15:28:34 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun10-2024 15:28:41 Nodes: 1 Procs: 1 Jun10-2024 15:28:46 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun10-2024 15:29:06 Nodes: 1 Procs: 5 *** (NO TITLE) *** -3 -12.26026715 -12.68127554 -12.53857671 -12.84598240 -12.88368621 -12.89687735 -12.90524488 -12.91434954 -12.91789766 -12.92048404 -12.92340111 -12.92403230 -12.92486813 -12.92548391 -12.92608636 -12.92631464 -12.92654591 -12.92676581 -12.92697120 -12.92712148 -12.92723051 -12.92727332 -12.92731767 -12.92735312 -12.92740120 -12.92742898 -12.92745868 -12.92747884 -12.92749158 -12.92750959 -12.92752468 -12.92753452 -12.92754067 -12.92754436 -12.92755174 -12.92755861 GEOMETRY CONVERGED