ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr25-2024 14:15:32 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.32 0.03 0.37 1 2 3 1 1.000 0.000 0.000 0.000 -6.493 2.471 41.409 11.031 S S S P S S P S 1 2 1 3 1.00 0.00 0.00 0.00 -6.4931 2.4706 11.0309 41.4090 1 H -0.0000 1.0000 0.0000 0.0000 0.0000 Apr25-2024 14:15:32 Nodes: 1 Procs: 1 Apr25-2024 14:15:32 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr25-2024 14:15:32 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.54 0.03 0.61 1 2 3 4 5 1 2 3 4 5 1 2.000 2.000 0.000 0.000 0.000 6.000 2.000 0.000 0.000 0.000 0.000 -139.491 -10.820 3.478 40.665 286.501 -95.429 -4.086 1.767 16.978 215.955 10.038 S S S S S P P P P P D S P S P P S D P S P S 1 1 2 2 3 3 1 4 4 5 5 2.00 6.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -139.4907 -95.4288 -10.8205 -4.0856 1.7668 3.4780 10.0377 16.9776 40.6653 215.9554 286.5008 1 Si -0.0000 4.0000 8.0000 0.0000 0.0000 Apr25-2024 14:15:32 Nodes: 1 Procs: 1 Apr25-2024 14:15:32 Nodes: 1 Procs: 1 0 Apr25-2024 14:15:32 Nodes: 1 Procs: 1 Apr25-2024 14:15:33 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr25-2024 14:15:33 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.69 0.01 0.74 1 2 3 4 5 1 2 3 4 1 2 3 2.000 1.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 5.000 0.000 0.000 -64.342 -4.108 0.830 10.873 76.897 -38.592 -0.555 16.632 109.646 -3.733 3.575 29.703 S S S S S P P P P D D D S P S D P S D S P D S P 1 1 2 1 2 3 2 4 3 3 5 4 2.00 6.00 1.00 5.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -64.3424 -38.5925 -4.1076 -3.7334 -0.5546 0.8297 3.5751 10.8726 16.6324 29.7028 76.8968 109.6456 1 Mo 0.0000 3.0000 6.0000 5.0000 0.0000 Apr25-2024 14:15:32 Nodes: 1 Procs: 1 Apr25-2024 14:15:32 Nodes: 1 Procs: 1 0 Apr25-2024 14:15:32 Nodes: 1 Procs: 1 Apr25-2024 14:15:33 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr25-2024 14:15:33 Nodes: 1 Procs: 1 Apr25-2024 14:15:34 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr25-2024 14:15:35 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.40 0.04 0.47 1 2 3 1 2 3 1 2.000 0.000 0.000 4.000 0.000 0.000 0.000 -24.020 24.654 804.880 -9.089 9.585 104.336 29.005 S S S P P P D S P P S D P S 1 1 2 2 1 3 3 2.00 4.00 0.00 0.00 0.00 0.00 0.00 -24.0201 -9.0888 9.5852 24.6539 29.0045 104.3364 804.8804 1 O -0.0000 2.0000 4.0000 0.0000 0.0000 Apr25-2024 14:15:32 Nodes: 1 Procs: 1 Apr25-2024 14:15:32 Nodes: 1 Procs: 1 0 Apr25-2024 14:15:32 Nodes: 1 Procs: 1 Apr25-2024 14:15:33 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr25-2024 14:15:33 Nodes: 1 Procs: 1 Apr25-2024 14:15:34 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr25-2024 14:15:35 Nodes: 1 Procs: 1 Apr25-2024 14:15:35 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr25-2024 14:15:35 Hydrogen (TZP) kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.20 0.02 1.26 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 Apr25-2024 14:15:32 Nodes: 1 Procs: 1 Apr25-2024 14:15:32 Nodes: 1 Procs: 1 0 Apr25-2024 14:15:32 Nodes: 1 Procs: 1 Apr25-2024 14:15:33 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr25-2024 14:15:33 Nodes: 1 Procs: 1 Apr25-2024 14:15:34 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr25-2024 14:15:35 Nodes: 1 Procs: 1 Apr25-2024 14:15:35 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr25-2024 14:15:35 Nodes: 1 Procs: 1 Apr25-2024 14:15:36 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr25-2024 14:15:38 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP TZP 2002.8268999999977 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3,-3 4 3 -3 -2.366586 2.747655 0.394947 Rho 0.4361416E+07 3,-3 5 3 -3 -2.501088 0.033090 2.360923 Rho 0.4361414E+07 3,-3 6 3 -3 2.858393 -0.070566 2.333060 Rho 0.4361414E+07 3,-3 7 3 -3 2.827325 0.392901 -2.317981 Rho 0.4361416E+07 3,-3 8 3 -3 3.420236 -3.674343 -0.148342 Rho 0.3194944E+03 3,-3 9 3 -3 3.564592 4.043200 0.295017 Rho 0.3193386E+03 3,-3 10 3 -3 -3.566509 3.914948 -0.046275 Rho 0.3193763E+03 3,-3 11 3 -3 1.046753 -0.908185 0.993660 Rho 0.3187466E+03 3,-3 12 3 -3 -0.818548 -0.900556 -1.023614 Rho 0.3189193E+03 3,-3 13 3 -3 1.019232 1.071467 -0.882971 Rho 0.3187483E+03 3,-3 14 3 -3 -0.880256 0.970625 1.014672 Rho 0.3187007E+03 3,-3 15 3 -3 -3.140119 -1.129966 0.971685 Rho 0.3187692E+03 3,-3 16 3 -3 2.631193 -1.192390 -1.373279 Rho 0.3188436E+03 3,-3 17 3 -3 4.069319 0.299843 3.527836 Rho 0.3193239E+03 3,-3 18 3 -3 3.055967 1.303823 1.121276 Rho 0.3188926E+03 3,-3 19 3 -3 0.238403 3.494023 4.009321 Rho 0.3193735E+03 3,-3 20 3 -3 1.256594 1.075479 3.089089 Rho 0.3189794E+03 3,-3 21 3 -3 -1.218746 0.945175 -3.422012 Rho 0.3195339E+03 3,-3 22 3 -3 -1.146923 -1.296699 2.770844 Rho 0.3187956E+03 3,-3 23 3 -3 -1.400504 2.577209 -1.187035 Rho 0.3188473E+03 3,-3 24 3 -3 -0.142403 3.397429 -3.631254 Rho 0.3194970E+03 3,-3 25 3 -3 1.114947 3.102239 1.330959 Rho 0.3188402E+03 3,-3 26 3 -3 0.947210 -3.395298 -1.181109 Rho 0.3195378E+03 3,-3 27 3 -3 3.541007 -1.463541 1.440107 Rho 0.3191896E+03 3,-3 28 3 -3 4.054602 -0.019031 -3.468896 Rho 0.3193737E+03 3,-3 29 3 -3 3.590461 1.768666 -1.391466 Rho 0.3190381E+03 3,-3 30 3 -3 -3.400164 1.509176 1.347064 Rho 0.3189911E+03 3,-3 31 3 -3 1.808928 -1.411359 3.596528 Rho 0.3190818E+03 3,-3 32 3 -3 1.522356 1.108028 -3.410534 Rho 0.3190356E+03 3,-3 33 3 -3 -1.538173 1.398560 3.396246 Rho 0.3189877E+03 3,-3 34 3 -3 -3.709109 -0.251726 3.552408 Rho 0.3194403E+03 3,-3 35 3 -3 -1.429691 3.566602 1.703975 Rho 0.3191050E+03 3,-3 36 3 -3 1.156618 -3.411824 1.555068 Rho 0.3190380E+03 3,-3 37 3 -3 1.457815 3.532091 -1.433316 Rho 0.3192224E+03 3,-3 38 3 -3 0.025008 -3.471295 4.080059 Rho 0.3193855E+03 3,-3 39 3 -3 -0.136680 2.006156 -2.603126 Rho 0.1240645E+06 3,-3 40 3 -3 2.053145 -2.613129 -0.116866 Rho 0.1240645E+06 3,-3 41 3 -3 0.011345 -0.022876 -0.040023 Rho 0.1943443E+04 3,-3 42 3 -3 -4.041284 -1.486585 1.111599 Rho 0.4585055E+00 3,-3 43 3 -1 -1.975327 -0.975206 0.055521 Rho 0.7523755E-02 |GRAD(Rho)| 0.5534285E-17 GRAD(Rho)x 0.5437952E-17 GRAD(Rho)y -0.3769297E-18 GRAD(Rho)z -0.9565120E-18 Laplacian 0.2906935E-01 (-1/4)Del**2(Rho)) -0.7267337E-02 Diamond 0.1503612E-02 Metallicity 0.6848082E+00 Ellipticity 0.2880091E+00 Gb(Abramov) 0.5674347E-02 Vb(Abramov) -0.4081356E-02 Hb(Abramov) 0.1592990E-02 Ex_ueg -0.1088841E-02 Ec_ueg -0.2570863E-03 Delta_ex -0.1744580E-02 Delta_ec 0.1231245E-02 Delta_et -0.7436816E-02 Pxc 0.4235314E+01 Qxc -0.1416923E+01 3,-1 44 3 +1 -1.774853 -0.574947 0.435506 Rho 0.6519805E-02 |GRAD(Rho)| 0.8163213E-16 GRAD(Rho)x 0.6993189E-16 GRAD(Rho)y -0.1325585E-16 GRAD(Rho)z -0.3997021E-16 Laplacian 0.2549932E-01 (-1/4)Del**2(Rho)) -0.6374831E-02 Diamond 0.5940700E-03 Metallicity 0.6149062E+00 Ellipticity -0.1634400E+01 Gb(Abramov) 0.4903208E-02 Vb(Abramov) -0.3431585E-02 Hb(Abramov) 0.1471623E-02 Ex_ueg -0.8995622E-03 Ec_ueg -0.2128913E-03 Delta_ex -0.1169055E-02 Delta_ec 0.5052797E-03 Delta_et -0.3086803E-02 Pxc 0.4225453E+01 Qxc -0.2313680E+01 3,+1 45 3 -1 -1.774970 -0.670110 2.569430 Rho 0.1370708E+00 |GRAD(Rho)| 0.2289117E-13 GRAD(Rho)x 0.1711454E-14 GRAD(Rho)y 0.2137526E-13 GRAD(Rho)z 0.8010912E-14 Laplacian 0.5864332E+00 (-1/4)Del**2(Rho)) -0.1466083E+00 Diamond 0.1087114E+01 Metallicity 0.4281895E+01 Ellipticity 0.3100205E-01 Gb(Abramov) 0.2023658E+00 Vb(Abramov) -0.2581232E+00 Hb(Abramov) -0.5575746E-01 Ex_ueg -0.5219692E-01 Ec_ueg -0.7621067E-02 Delta_ex -0.6183763E-01 Delta_ec 0.1562611E-01 Delta_et -0.2061189E+00 Pxc 0.6849031E+01 Qxc -0.3957327E+01 3,-1 46 3 -1 0.251504 -2.033994 -0.936550 Rho 0.8801294E-02 |GRAD(Rho)| 0.1302091E-16 GRAD(Rho)x -0.5393721E-17 GRAD(Rho)y 0.1181907E-16 GRAD(Rho)z 0.8725246E-18 Laplacian 0.3082043E-01 (-1/4)Del**2(Rho)) -0.7705107E-02 Diamond 0.1587285E-02 Metallicity 0.8388521E+00 Ellipticity 0.1342653E+01 Gb(Abramov) 0.6213979E-02 Vb(Abramov) -0.4722851E-02 Hb(Abramov) 0.1491128E-02 Ex_ueg -0.1342086E-02 Ec_ueg -0.3139955E-03 Delta_ex -0.1737859E-02 Delta_ec 0.1007850E-02 Delta_et -0.6466591E-02 Pxc 0.4274221E+01 Qxc -0.1724323E+01 3,-1 47 3 +1 -0.455217 -0.544578 1.591948 Rho 0.9759933E-02 |GRAD(Rho)| 0.1515770E-16 GRAD(Rho)x 0.1234650E-17 GRAD(Rho)y -0.1214925E-16 GRAD(Rho)z 0.8979264E-17 Laplacian 0.3992686E-01 (-1/4)Del**2(Rho)) -0.9981716E-02 Diamond 0.1203261E-02 Metallicity 0.7692947E+00 Ellipticity -0.1385475E+01 Gb(Abramov) 0.7934291E-02 Vb(Abramov) -0.5886866E-02 Hb(Abramov) 0.2047425E-02 Ex_ueg -0.1540450E-02 Ec_ueg -0.3571731E-03 Delta_ex -0.1858408E-02 Delta_ec 0.5166313E-03 Delta_et -0.3682579E-02 Pxc 0.4312894E+01 Qxc -0.3597164E+01 3,+1 48 3 +1 0.899137 2.289105 -1.525156 Rho 0.2366628E-01 |GRAD(Rho)| 0.2361946E-16 GRAD(Rho)x 0.1807266E-16 GRAD(Rho)y 0.4236165E-17 GRAD(Rho)z 0.1460524E-16 Laplacian 0.8699702E-01 (-1/4)Del**2(Rho)) -0.2174925E-01 Diamond 0.7388091E-02 Metallicity 0.1545226E+01 Ellipticity -0.1712756E+01 Gb(Abramov) 0.2010076E-01 Vb(Abramov) -0.1845226E-01 Hb(Abramov) 0.1648499E-02 Ex_ueg -0.5018320E-02 Ec_ueg -0.1021801E-02 Delta_ex -0.4962637E-02 Delta_ec 0.8163980E-03 Delta_et -0.7287929E-02 Pxc 0.4911252E+01 Qxc -0.6078698E+01 3,+1 49 3 +1 0.572136 0.479185 1.741192 Rho 0.8425544E-02 |GRAD(Rho)| 0.9636862E-17 GRAD(Rho)x -0.7376717E-17 GRAD(Rho)y -0.3070559E-17 GRAD(Rho)z -0.5387469E-17 Laplacian 0.3411884E-01 (-1/4)Del**2(Rho)) -0.8529709E-02 Diamond 0.8445791E-03 Metallicity 0.7046101E+00 Ellipticity -0.1348610E+01 Gb(Abramov) 0.6688159E-02 Vb(Abramov) -0.4846610E-02 Hb(Abramov) 0.1841550E-02 Ex_ueg -0.1266239E-02 Ec_ueg -0.2971813E-03 Delta_ex -0.1530555E-02 Delta_ec 0.4442770E-03 Delta_et -0.3049934E-02 Pxc 0.4260830E+01 Qxc -0.3445047E+01 3,+1 50 3 +1 1.491948 -0.517805 -0.599448 Rho 0.1070747E-01 |GRAD(Rho)| 0.2259182E-16 GRAD(Rho)x -0.1671191E-16 GRAD(Rho)y 0.1313375E-16 GRAD(Rho)z 0.7655535E-17 Laplacian 0.4210476E-01 (-1/4)Del**2(Rho)) -0.1052619E-01 Diamond 0.1395472E-02 Metallicity 0.8513208E+00 Ellipticity -0.1414345E+01 Gb(Abramov) 0.8510987E-02 Vb(Abramov) -0.6495784E-02 Hb(Abramov) 0.2015202E-02 Ex_ueg -0.1743013E-02 Ec_ueg -0.4002348E-03 Delta_ex -0.1992551E-02 Delta_ec 0.5178371E-03 Delta_et -0.3798910E-02 Pxc 0.4354977E+01 Qxc -0.3847834E+01 3,+1 51 3 +3 1.139130 1.122300 1.119666 Rho 0.4489218E-02 |GRAD(Rho)| 0.2294250E-17 GRAD(Rho)x -0.1192960E-17 GRAD(Rho)y 0.1810241E-17 GRAD(Rho)z -0.7506393E-18 Laplacian 0.1780299E-01 (-1/4)Del**2(Rho)) -0.4450748E-02 Diamond 0.1104433E-03 Metallicity 0.4728660E+00 Ellipticity -0.2060321E+00 Gb(Abramov) 0.3317933E-02 Vb(Abramov) -0.2185118E-02 Hb(Abramov) 0.1132815E-02 Ex_ueg -0.5469480E-03 Ec_ueg -0.1249984E-03 Delta_ex -0.6004092E-03 Delta_ec 0.8447962E-04 Delta_et -0.6386770E-03 Pxc 0.4375639E+01 Qxc -0.7107148E+01 3,+3 52 3 +1 -0.055784 0.020093 2.801122 Rho 0.4842480E-02 |GRAD(Rho)| 0.4304767E-17 GRAD(Rho)x -0.3972404E-17 GRAD(Rho)y -0.1175851E-17 GRAD(Rho)z -0.1169784E-17 Laplacian 0.1969874E-01 (-1/4)Del**2(Rho)) -0.4924686E-02 Diamond 0.3872783E-03 Metallicity 0.4848653E+00 Ellipticity -0.1905330E+01 Gb(Abramov) 0.3681092E-02 Vb(Abramov) -0.2437498E-02 Hb(Abramov) 0.1243594E-02 Ex_ueg -0.6050745E-03 Ec_ueg -0.1401404E-03 Delta_ex -0.9222677E-03 Delta_ec 0.5290301E-03 Delta_et -0.2882607E-02 Pxc 0.4317631E+01 Qxc -0.1743318E+01 3,+1 53 3 +1 1.193014 1.141576 -2.147605 Rho 0.3033129E-01 |GRAD(Rho)| 0.2147923E-16 GRAD(Rho)x -0.1102039E-16 GRAD(Rho)y 0.1219406E-16 GRAD(Rho)z -0.1382799E-16 Laplacian 0.1166491E+00 (-1/4)Del**2(Rho)) -0.2916226E-01 Diamond 0.1921055E-01 Metallicity 0.1742676E+01 Ellipticity -0.4520700E+01 Gb(Abramov) 0.2791157E-01 Vb(Abramov) -0.2666088E-01 Hb(Abramov) 0.1250689E-02 Ex_ueg -0.6986177E-02 Ec_ueg -0.1360708E-02 Delta_ex -0.7582933E-02 Delta_ec 0.1874393E-02 Delta_et -0.1734144E-01 Pxc 0.5134221E+01 Qxc -0.4045540E+01 3,+1 54 3 +1 2.278963 -1.497415 0.922404 Rho 0.2415385E-01 |GRAD(Rho)| 0.7523334E-15 GRAD(Rho)x -0.5991829E-16 GRAD(Rho)y -0.6628249E-16 GRAD(Rho)z 0.7470087E-15 Laplacian 0.8833753E-01 (-1/4)Del**2(Rho)) -0.2208438E-01 Diamond 0.8093642E-02 Metallicity 0.1574388E+01 Ellipticity -0.1838639E+01 Gb(Abramov) 0.2051782E-01 Vb(Abramov) -0.1895126E-01 Hb(Abramov) 0.1566562E-02 Ex_ueg -0.5156641E-02 Ec_ueg -0.1046207E-02 Delta_ex -0.5111266E-02 Delta_ec 0.9051742E-03 Delta_et -0.8074848E-02 Pxc 0.4928892E+01 Qxc -0.5646721E+01 3,+1 55 3 -1 -0.746731 2.966229 2.173597 Rho 0.8494975E-01 |GRAD(Rho)| 0.9073135E-16 GRAD(Rho)x 0.9510486E-17 GRAD(Rho)y 0.8965336E-16 GRAD(Rho)z 0.1019828E-16 Laplacian 0.3391761E+00 (-1/4)Del**2(Rho)) -0.8479403E-01 Diamond 0.3447819E+00 Metallicity 0.3335222E+01 Ellipticity 0.1764799E-01 Gb(Abramov) 0.1036638E+00 Vb(Abramov) -0.1225337E+00 Hb(Abramov) -0.1886981E-01 Ex_ueg -0.2758044E-01 Ec_ueg -0.4422773E-02 Delta_ex -0.3180093E-01 Delta_ec 0.9734937E-02 Delta_et -0.1168350E+00 Pxc 0.6236007E+01 Qxc -0.3266681E+01 3,-1 56 3 -1 0.740604 1.530971 -2.998892 Rho 0.1022348E+00 |GRAD(Rho)| 0.2377660E-15 GRAD(Rho)x -0.1772942E-15 GRAD(Rho)y 0.1562335E-15 GRAD(Rho)z 0.2627835E-16 Laplacian 0.3961615E+00 (-1/4)Del**2(Rho)) -0.9904038E-01 Diamond 0.5123286E+00 Metallicity 0.3888115E+01 Ellipticity 0.3249130E-01 Gb(Abramov) 0.1302070E+00 Vb(Abramov) -0.1613736E+00 Hb(Abramov) -0.3116661E-01 Ex_ueg -0.3530615E-01 Ec_ueg -0.5460629E-02 Delta_ex -0.3891116E-01 Delta_ec 0.1117991E-01 Delta_et -0.1397208E+00 Pxc 0.6465583E+01 Qxc -0.3480454E+01 3,-1 57 3 -1 0.446644 1.520233 -1.708283 Rho 0.6437201E-01 |GRAD(Rho)| 0.2848865E-13 GRAD(Rho)x -0.1456829E-13 GRAD(Rho)y 0.1131691E-13 GRAD(Rho)z -0.2170934E-13 Laplacian 0.2249710E+00 (-1/4)Del**2(Rho)) -0.5624274E-01 Diamond 0.1568954E+00 Metallicity 0.3167003E+01 Ellipticity 0.9691403E-02 Gb(Abramov) 0.6718198E-01 Vb(Abramov) -0.7812123E-01 Hb(Abramov) -0.1093924E-01 Ex_ueg -0.1905378E-01 Ec_ueg -0.3223488E-02 Delta_ex -0.1962603E-01 Delta_ec 0.6476545E-02 Delta_et -0.7273533E-01 Pxc 0.5910920E+01 Qxc -0.3030325E+01 3,-1 58 3 +1 0.536195 1.763439 0.575493 Rho 0.8108784E-02 |GRAD(Rho)| 0.4877398E-17 GRAD(Rho)x 0.1464687E-17 GRAD(Rho)y 0.4193363E-17 GRAD(Rho)z 0.2014798E-17 Laplacian 0.3259739E-01 (-1/4)Del**2(Rho)) -0.8149347E-02 Diamond 0.7626081E-03 Metallicity 0.6918680E+00 Ellipticity -0.1337434E+01 Gb(Abramov) 0.6372610E-02 Vb(Abramov) -0.4595873E-02 Hb(Abramov) 0.1776737E-02 Ex_ueg -0.1203167E-02 Ec_ueg -0.2830556E-03 Delta_ex -0.1446480E-02 Delta_ec 0.4216567E-03 Delta_et -0.2869284E-02 Pxc 0.4250639E+01 Qxc -0.3430469E+01 3,+1 59 3 +1 -0.674192 0.407847 -1.951656 Rho 0.9208102E-02 |GRAD(Rho)| 0.2301944E-16 GRAD(Rho)x -0.1654962E-17 GRAD(Rho)y -0.2112735E-16 GRAD(Rho)z 0.8988373E-17 Laplacian 0.2887316E-01 (-1/4)Del**2(Rho)) -0.7218289E-02 Diamond 0.1089898E-02 Metallicity 0.9654633E+00 Ellipticity -0.3947949E+01 Gb(Abramov) 0.5973692E-02 Vb(Abramov) -0.4729094E-02 Hb(Abramov) 0.1244598E-02 Ex_ueg -0.1425428E-02 Ec_ueg -0.3322697E-03 Delta_ex -0.1441575E-02 Delta_ec 0.5838576E-03 Delta_et -0.3920116E-02 Pxc 0.4289972E+01 Qxc -0.2469053E+01 3,+1 60 3 +1 1.790969 1.790731 1.817042 Rho 0.1148080E-01 |GRAD(Rho)| 0.1414840E-16 GRAD(Rho)x 0.4349330E-17 GRAD(Rho)y 0.4435817E-17 GRAD(Rho)z -0.1271157E-16 Laplacian 0.5520304E-01 (-1/4)Del**2(Rho)) -0.1380076E-01 Diamond 0.2078051E-02 Metallicity 0.7293518E+00 Ellipticity -0.1282820E+01 Gb(Abramov) 0.1087811E-01 Vb(Abramov) -0.7955457E-02 Hb(Abramov) 0.2922652E-02 Ex_ueg -0.1912851E-02 Ec_ueg -0.4356543E-03 Delta_ex -0.2680888E-02 Delta_ec 0.7144552E-03 Delta_et -0.5301094E-02 Pxc 0.4390756E+01 Qxc -0.3752353E+01 3,+1 61 3 -1 0.686552 1.666324 2.904860 Rho 0.1923830E+00 |GRAD(Rho)| 0.2162702E-12 GRAD(Rho)x -0.1524988E-12 GRAD(Rho)y 0.1511854E-12 GRAD(Rho)z -0.2568818E-13 Laplacian 0.7933449E+00 (-1/4)Del**2(Rho)) -0.1983362E+00 Diamond 0.2147812E+01 Metallicity 0.5568806E+01 Ellipticity 0.2980081E-01 Gb(Abramov) 0.3163068E+00 Vb(Abramov) -0.4342774E+00 Hb(Abramov) -0.1179706E+00 Ex_ueg -0.8202392E-01 Ec_ueg -0.1120991E-01 Delta_ex -0.9052002E-01 Delta_ec 0.1862066E-01 Delta_et -0.2543115E+00 Pxc 0.7317092E+01 Qxc -0.4861267E+01 3,-1 62 3 -1 2.010815 0.531656 2.721791 Rho 0.9096041E-01 |GRAD(Rho)| 0.1307848E-13 GRAD(Rho)x 0.1057657E-13 GRAD(Rho)y -0.6574253E-14 GRAD(Rho)z -0.3995246E-14 Laplacian 0.3822825E+00 (-1/4)Del**2(Rho)) -0.9557063E-01 Diamond 0.4284942E+00 Metallicity 0.3316267E+01 Ellipticity 0.3067355E-01 Gb(Abramov) 0.1165367E+00 Vb(Abramov) -0.1375028E+00 Hb(Abramov) -0.2096607E-01 Ex_ueg -0.3021261E-01 Ec_ueg -0.4780801E-02 Delta_ex -0.3653278E-01 Delta_ec 0.1103551E-01 Delta_et -0.1346154E+00 Pxc 0.6319572E+01 Qxc -0.3310476E+01 3,-1 63 3 -1 2.119708 0.777888 -2.891598 Rho 0.1835105E+00 |GRAD(Rho)| 0.5713295E-15 GRAD(Rho)x -0.3970077E-15 GRAD(Rho)y 0.1329774E-15 GRAD(Rho)z -0.3887407E-15 Laplacian 0.6891874E+00 (-1/4)Del**2(Rho)) -0.1722969E+00 Diamond 0.1803176E+01 Metallicity 0.5925305E+01 Ellipticity 0.6093165E-01 Gb(Abramov) 0.2850165E+00 Vb(Abramov) -0.3977361E+00 Hb(Abramov) -0.1127196E+00 Ex_ueg -0.7701931E-01 Ec_ueg -0.1062218E-01 Delta_ex -0.7800579E-01 Delta_ec 0.1692953E-01 Delta_et -0.2319120E+00 Pxc 0.7250802E+01 Qxc -0.4607675E+01 3,-1 64 3 -1 1.888398 0.725341 -1.573160 Rho 0.4847698E-01 |GRAD(Rho)| 0.2686304E-15 GRAD(Rho)x 0.2404896E-15 GRAD(Rho)y -0.6559910E-16 GRAD(Rho)z -0.1001189E-15 Laplacian 0.1819120E+00 (-1/4)Del**2(Rho)) -0.4547801E-01 Diamond 0.8431545E-01 Metallicity 0.2441430E+01 Ellipticity 0.2613568E-01 Gb(Abramov) 0.4882390E-01 Vb(Abramov) -0.5216979E-01 Hb(Abramov) -0.3345892E-02 Ex_ueg -0.1305467E-01 Ec_ueg -0.2330861E-02 Delta_ex -0.1467329E-01 Delta_ec 0.5092469E-02 Delta_et -0.5318099E-01 Pxc 0.5600791E+01 Qxc -0.2881371E+01 3,-1 65 3 +1 2.268643 1.506192 -1.060169 Rho 0.2587255E-01 |GRAD(Rho)| 0.1515150E-13 GRAD(Rho)x 0.7970334E-14 GRAD(Rho)y 0.1199835E-13 GRAD(Rho)z 0.4699067E-14 Laplacian 0.9103428E-01 (-1/4)Del**2(Rho)) -0.2275857E-01 Diamond 0.1032034E-01 Metallicity 0.1713195E+01 Ellipticity -0.2566134E+01 Gb(Abramov) 0.2167069E-01 Vb(Abramov) -0.2058281E-01 Hb(Abramov) 0.1087877E-02 Ex_ueg -0.5651590E-02 Ec_ueg -0.1132745E-02 Delta_ex -0.5489729E-02 Delta_ec 0.1144339E-02 Delta_et -0.1026917E-01 Pxc 0.4989286E+01 Qxc -0.4797292E+01 3,+1 66 3 +1 1.746649 0.555714 0.516367 Rho 0.8310626E-02 |GRAD(Rho)| 0.2004182E-16 GRAD(Rho)x -0.1223944E-16 GRAD(Rho)y -0.1518697E-16 GRAD(Rho)z -0.4607207E-17 Laplacian 0.3373692E-01 (-1/4)Del**2(Rho)) -0.8434229E-02 Diamond 0.8296565E-03 Metallicity 0.6964618E+00 Ellipticity -0.1353188E+01 Gb(Abramov) 0.6601839E-02 Vb(Abramov) -0.4769449E-02 Hb(Abramov) 0.1832390E-02 Ex_ueg -0.1243264E-02 Ec_ueg -0.2920514E-03 Delta_ex -0.1512843E-02 Delta_ec 0.4477473E-03 Delta_et -0.3055638E-02 Pxc 0.4257004E+01 Qxc -0.3378788E+01 3,+1 67 3 -1 1.671691 1.910242 -0.475072 Rho 0.5263357E-01 |GRAD(Rho)| 0.7527686E-16 GRAD(Rho)x 0.6933473E-16 GRAD(Rho)y 0.2799317E-16 GRAD(Rho)z -0.8699664E-17 Laplacian 0.2020586E+00 (-1/4)Del**2(Rho)) -0.5051466E-01 Diamond 0.1065011E+00 Metallicity 0.2521005E+01 Ellipticity 0.3714521E-01 Gb(Abramov) 0.5490106E-01 Vb(Abramov) -0.5928746E-01 Hb(Abramov) -0.4386402E-02 Ex_ueg -0.1456807E-01 Ec_ueg -0.2560957E-02 Delta_ex -0.1671464E-01 Delta_ec 0.5778846E-02 Delta_et -0.6167666E-01 Pxc 0.5688528E+01 Qxc -0.2892384E+01 3,-1 68 3 -1 3.215351 -0.823695 1.848888 Rho 0.2143676E+00 |GRAD(Rho)| 0.1830917E-15 GRAD(Rho)x -0.8174884E-16 GRAD(Rho)y 0.1634435E-15 GRAD(Rho)z -0.1122149E-16 Laplacian 0.7904154E+00 (-1/4)Del**2(Rho)) -0.1976039E+00 Diamond 0.2461256E+01 Metallicity 0.6694061E+01 Ellipticity 0.5179586E-01 Gb(Abramov) 0.3521980E+00 Vb(Abramov) -0.5067921E+00 Hb(Abramov) -0.1545941E+00 Ex_ueg -0.9475394E-01 Ec_ueg -0.1268524E-01 Delta_ex -0.9286976E-01 Delta_ec 0.1827187E-01 Delta_et -0.2525929E+00 Pxc 0.7469618E+01 Qxc -0.5082663E+01 3,-1 69 3 -1 2.714853 -0.452138 -1.807292 Rho 0.1712106E+00 |GRAD(Rho)| 0.1094135E-15 GRAD(Rho)x 0.2007129E-16 GRAD(Rho)y -0.1035955E-15 GRAD(Rho)z -0.2892109E-16 Laplacian 0.7218543E+00 (-1/4)Del**2(Rho)) -0.1804636E+00 Diamond 0.1703524E+01 Metallicity 0.5039431E+01 Ellipticity 0.2708541E-01 Gb(Abramov) 0.2718813E+00 Vb(Abramov) -0.3632991E+00 Hb(Abramov) -0.9141778E-01 Ex_ueg -0.7021438E-01 Ec_ueg -0.9814855E-02 Delta_ex -0.8001169E-01 Delta_ec 0.1754510E-01 Delta_et -0.2370626E+00 Pxc 0.7153889E+01 Qxc -0.4560343E+01 3,-1 70 3 -1 -2.954405 0.819113 1.816108 Rho 0.1231641E+00 |GRAD(Rho)| 0.5992600E-15 GRAD(Rho)x 0.3130702E-15 GRAD(Rho)y -0.4051528E-15 GRAD(Rho)z 0.3113693E-15 Laplacian 0.4706594E+00 (-1/4)Del**2(Rho)) -0.1176648E+00 Diamond 0.7657307E+00 Metallicity 0.4463889E+01 Ellipticity 0.1536565E-01 Gb(Abramov) 0.1659837E+00 Vb(Abramov) -0.2143026E+00 Hb(Abramov) -0.4831886E-01 Ex_ueg -0.4525820E-01 Ec_ueg -0.6748477E-02 Delta_ex -0.4835381E-01 Delta_ec 0.1282679E-01 Delta_et -0.1661240E+00 Pxc 0.6706432E+01 Qxc -0.3769752E+01 3,-1 71 3 +1 -2.115492 1.257623 1.191395 Rho 0.3016683E-01 |GRAD(Rho)| 0.1539964E-15 GRAD(Rho)x 0.1501272E-15 GRAD(Rho)y -0.1999985E-16 GRAD(Rho)z -0.2786969E-16 Laplacian 0.1154798E+00 (-1/4)Del**2(Rho)) -0.2886995E-01 Diamond 0.1832768E-01 Metallicity 0.1744442E+01 Ellipticity -0.4032593E+01 Gb(Abramov) 0.2764029E-01 Vb(Abramov) -0.2641064E-01 Hb(Abramov) 0.1229659E-02 Ex_ueg -0.6935715E-02 Ec_ueg -0.1352216E-02 Delta_ex -0.7449475E-02 Delta_ec 0.1772869E-02 Delta_et -0.1638898E-01 Pxc 0.5129149E+01 Qxc -0.4201933E+01 3,+1 72 3 +1 1.538910 -1.056853 2.251447 Rho 0.2419457E-01 |GRAD(Rho)| 0.7419587E-14 GRAD(Rho)x -0.1582772E-14 GRAD(Rho)y 0.4719276E-14 GRAD(Rho)z -0.5502140E-14 Laplacian 0.8232271E-01 (-1/4)Del**2(Rho)) -0.2058068E-01 Diamond 0.8071306E-02 Metallicity 0.1694169E+01 Ellipticity -0.2300348E+01 Gb(Abramov) 0.1953164E-01 Vb(Abramov) -0.1848261E-01 Hb(Abramov) 0.1049034E-02 Ex_ueg -0.5168236E-02 Ec_ueg -0.1048248E-02 Delta_ex -0.4823503E-02 Delta_ec 0.9470594E-03 Delta_et -0.8407565E-02 Pxc 0.4930355E+01 Qxc -0.5093137E+01 3,+1 73 3 -1 0.212006 -2.943471 3.517702 Rho 0.2485929E+00 |GRAD(Rho)| 0.5844634E-15 GRAD(Rho)x 0.1176088E-15 GRAD(Rho)y 0.5040456E-15 GRAD(Rho)z -0.2714842E-15 Laplacian 0.9248446E+00 (-1/4)Del**2(Rho)) -0.2312111E+00 Diamond 0.3379037E+01 Metallicity 0.7323057E+01 Ellipticity 0.1733577E-02 Gb(Abramov) 0.4363361E+00 Vb(Abramov) -0.6414611E+00 Hb(Abramov) -0.2051250E+00 Ex_ueg -0.1154437E+00 Ec_ueg -0.1503514E-01 Delta_ex -0.1126040E+00 Delta_ec 0.1991424E-01 Delta_et -0.2747338E+00 Pxc 0.7678257E+01 Qxc -0.5654447E+01 3,-1 74 3 -1 1.174577 -1.826338 3.243906 Rho 0.2023436E+00 |GRAD(Rho)| 0.2989746E-14 GRAD(Rho)x -0.1962623E-14 GRAD(Rho)y -0.1751583E-14 GRAD(Rho)z -0.1420793E-14 Laplacian 0.7445878E+00 (-1/4)Del**2(Rho)) -0.1861469E+00 Diamond 0.2189253E+01 Metallicity 0.6454262E+01 Ellipticity 0.5913079E-01 Gb(Abramov) 0.3243381E+00 Vb(Abramov) -0.4625293E+00 Hb(Abramov) -0.1381912E+00 Ex_ueg -0.8773465E-01 Ec_ueg -0.1187501E-01 Delta_ex -0.8637514E-01 Delta_ec 0.1780189E-01 Delta_et -0.2461319E+00 Pxc 0.7388177E+01 Qxc -0.4852022E+01 3,-1 75 3 -1 0.728758 -1.586766 1.887995 Rho 0.4724158E-01 |GRAD(Rho)| 0.8577140E-16 GRAD(Rho)x -0.2492119E-16 GRAD(Rho)y -0.6460829E-16 GRAD(Rho)z 0.5061064E-16 Laplacian 0.1767311E+00 (-1/4)Del**2(Rho)) -0.4418278E-01 Diamond 0.7898202E-01 Metallicity 0.2407174E+01 Ellipticity 0.3321699E-01 Gb(Abramov) 0.4718113E-01 Vb(Abramov) -0.5017947E-01 Hb(Abramov) -0.2998345E-02 Ex_ueg -0.1261298E-01 Ec_ueg -0.2262975E-02 Delta_ex -0.1415731E-01 Delta_ec 0.4939749E-02 Delta_et -0.5124122E-01 Pxc 0.5573625E+01 Qxc -0.2865998E+01 3,-1 76 3 -1 0.437239 -0.381126 0.387541 Rho 0.1201569E+00 |GRAD(Rho)| 0.2708642E-15 GRAD(Rho)x -0.9060815E-16 GRAD(Rho)y 0.2538549E-15 GRAD(Rho)z -0.2674370E-16 Laplacian 0.5786367E+00 (-1/4)Del**2(Rho)) -0.1446592E+00 Diamond 0.1063161E+01 Metallicity 0.3484349E+01 Ellipticity 0.1133102E-01 Gb(Abramov) 0.1804466E+00 Vb(Abramov) -0.2162340E+00 Hb(Abramov) -0.3578744E-01 Ex_ueg -0.4379084E-01 Ec_ueg -0.6561498E-02 Delta_ex -0.6109827E-01 Delta_ec 0.1942998E-01 Delta_et -0.2562959E+00 Pxc 0.6673909E+01 Qxc -0.3144536E+01 3,-1 77 3 +3 0.037999 -0.020872 2.433818 Rho 0.4677292E-02 |GRAD(Rho)| 0.1525583E-15 GRAD(Rho)x -0.2122122E-16 GRAD(Rho)y 0.1481644E-15 GRAD(Rho)z -0.2951272E-16 Laplacian 0.1920622E-01 (-1/4)Del**2(Rho)) -0.4801555E-02 Diamond 0.2027977E-03 Metallicity 0.4693485E+00 Ellipticity -0.3518520E+00 Gb(Abramov) 0.3576637E-02 Vb(Abramov) -0.2351719E-02 Hb(Abramov) 0.1224918E-02 Ex_ueg -0.5777116E-03 Ec_ueg -0.1330519E-03 Delta_ex -0.7329941E-03 Delta_ec 0.2302650E-03 Delta_et -0.1378159E-02 Pxc 0.4342001E+01 Qxc -0.3183263E+01 3,+3 78 3 -1 -0.350316 0.388609 0.394231 Rho 0.1223158E+00 |GRAD(Rho)| 0.1594207E-15 GRAD(Rho)x 0.1112418E-15 GRAD(Rho)y -0.1028981E-15 GRAD(Rho)z 0.4951982E-16 Laplacian 0.6014935E+00 (-1/4)Del**2(Rho)) -0.1503734E+00 Diamond 0.1139135E+01 Metallicity 0.3452922E+01 Ellipticity 0.5835995E-02 Gb(Abramov) 0.1867868E+00 Vb(Abramov) -0.2232003E+00 Hb(Abramov) -0.3641346E-01 Ex_ueg -0.4484307E-01 Ec_ueg -0.6695671E-02 Delta_ex -0.6389880E-01 Delta_ec 0.2035577E-01 Delta_et -0.2698348E+00 Pxc 0.6697322E+01 Qxc -0.3139100E+01 3,-1 79 3 -1 2.806711 -2.003936 0.692443 Rho 0.4121018E-01 |GRAD(Rho)| 0.2384099E-14 GRAD(Rho)x -0.1827596E-14 GRAD(Rho)y -0.1495904E-14 GRAD(Rho)z 0.3257161E-15 Laplacian 0.1584575E+00 (-1/4)Del**2(Rho)) -0.3961437E-01 Diamond 0.6346535E-01 Metallicity 0.2138165E+01 Ellipticity 0.7113264E-01 Gb(Abramov) 0.4052659E-01 Vb(Abramov) -0.4143881E-01 Hb(Abramov) -0.9122228E-03 Ex_ueg -0.1051295E-01 Ec_ueg -0.1935101E-02 Delta_ex -0.1252269E-01 Delta_ec 0.4897761E-02 Delta_et -0.4909019E-01 Pxc 0.5432764E+01 Qxc -0.2556820E+01 3,-1 80 3 -1 2.786806 -3.180008 -0.129628 Rho 0.2318381E+00 |GRAD(Rho)| 0.5467899E-13 GRAD(Rho)x 0.4941859E-13 GRAD(Rho)y 0.3972625E-14 GRAD(Rho)z 0.2306109E-13 Laplacian 0.8390403E+00 (-1/4)Del**2(Rho)) -0.2097601E+00 Diamond 0.2862401E+01 Metallicity 0.7185744E+01 Ellipticity 0.3333943E-01 Gb(Abramov) 0.3910537E+00 Vb(Abramov) -0.5723474E+00 Hb(Abramov) -0.1812937E+00 Ex_ueg -0.1051877E+00 Ec_ueg -0.1387673E-01 Delta_ex -0.1005520E+00 Delta_ec 0.1888370E-01 Delta_et -0.2618946E+00 Pxc 0.7580148E+01 Qxc -0.5324804E+01 3,-1 81 3 +1 0.474454 -1.866279 -0.707659 Rho 0.8586679E-02 |GRAD(Rho)| 0.3713403E-13 GRAD(Rho)x 0.2022154E-13 GRAD(Rho)y 0.5442107E-14 GRAD(Rho)z 0.3066609E-13 Laplacian 0.2774129E-01 (-1/4)Del**2(Rho)) -0.6935323E-02 Diamond 0.9103792E-03 Metallicity 0.8943933E+00 Ellipticity -0.2644580E+01 Gb(Abramov) 0.5657366E-02 Vb(Abramov) -0.4379410E-02 Hb(Abramov) 0.1277957E-02 Ex_ueg -0.1298630E-02 Ec_ueg -0.3043841E-03 Delta_ex -0.1343389E-02 Delta_ec 0.5270485E-03 Delta_et -0.3489819E-02 Pxc 0.4266417E+01 Qxc -0.2548890E+01 3,+1 82 3 -1 3.512969 0.128497 2.979759 Rho 0.2417480E+00 |GRAD(Rho)| 0.2092743E-12 GRAD(Rho)x -0.1447399E-12 GRAD(Rho)y -0.4385237E-13 GRAD(Rho)z -0.1446481E-12 Laplacian 0.8929528E+00 (-1/4)Del**2(Rho)) -0.2232382E+00 Diamond 0.3163228E+01 Metallicity 0.7239739E+01 Ellipticity 0.1035211E-01 Gb(Abramov) 0.4181899E+00 Vb(Abramov) -0.6131415E+00 Hb(Abramov) -0.1949517E+00 Ex_ueg -0.1112250E+00 Ec_ueg -0.1456003E-01 Delta_ex -0.1079725E+00 Delta_ec 0.1947090E-01 Delta_et -0.2688227E+00 Pxc 0.7639060E+01 Qxc -0.5545325E+01 3,-1 83 3 -1 3.490971 0.170131 -2.940879 Rho 0.2468959E+00 |GRAD(Rho)| 0.1119257E-13 GRAD(Rho)x -0.4460733E-14 GRAD(Rho)y -0.6662233E-14 GRAD(Rho)z 0.7809617E-14 Laplacian 0.9212891E+00 (-1/4)Del**2(Rho)) -0.2303223E+00 Diamond 0.3335820E+01 Metallicity 0.7267870E+01 Ellipticity 0.4911046E-02 Gb(Abramov) 0.4325402E+00 Vb(Abramov) -0.6347582E+00 Hb(Abramov) -0.2022180E+00 Ex_ueg -0.1143941E+00 Ec_ueg -0.1491711E-01 Delta_ex -0.1119562E+00 Delta_ec 0.1985538E-01 Delta_et -0.2737778E+00 Pxc 0.7668650E+01 Qxc -0.5638584E+01 3,-1 84 3 -1 3.225429 1.133330 -1.814431 Rho 0.1932204E+00 |GRAD(Rho)| 0.1833972E-15 GRAD(Rho)x -0.1112662E-15 GRAD(Rho)y -0.1336821E-15 GRAD(Rho)z 0.5816745E-16 Laplacian 0.7180504E+00 (-1/4)Del**2(Rho)) -0.1795126E+00 Diamond 0.1994463E+01 Metallicity 0.6197453E+01 Ellipticity 0.6220271E-01 Gb(Abramov) 0.3050952E+00 Vb(Abramov) -0.4306778E+00 Hb(Abramov) -0.1255826E+00 Ex_ueg -0.8250034E-01 Ec_ueg -0.1126561E-01 Delta_ex -0.8230618E-01 Delta_ec 0.1734524E-01 Delta_et -0.2386859E+00 Pxc 0.7323201E+01 Qxc -0.4745174E+01 3,-1 85 3 -1 -3.838677 -1.404251 1.083549 Rho 0.3335616E+00 |GRAD(Rho)| 0.1739224E-12 GRAD(Rho)x 0.2804074E-13 GRAD(Rho)y 0.1603479E-13 GRAD(Rho)z -0.1708965E-12 Laplacian -0.1748799E+01 (-1/4)Del**2(Rho)) 0.4371996E+00 Diamond 0.6293015E+01 Metallicity -0.6321695E+01 Ellipticity 0.2892156E-02 Gb(Abramov) 0.1691740E+00 Vb(Abramov) -0.7755476E+00 Hb(Abramov) -0.6063736E+00 Ex_ueg -0.1708519E+00 Ec_ueg -0.2114746E-01 Delta_ex 0.1774569E+00 Delta_ec 0.6021613E-01 Delta_et -0.1456935E+01 Pxc 0.8079073E+01 Qxc 0.2947000E+01 3,-1 86 3 +1 -1.088529 1.256673 2.205245 Rho 0.3302573E-01 |GRAD(Rho)| 0.8348906E-15 GRAD(Rho)x 0.3371646E-15 GRAD(Rho)y 0.4553532E-15 GRAD(Rho)z 0.6132012E-15 Laplacian 0.1332250E+00 (-1/4)Del**2(Rho)) -0.3330624E-01 Diamond 0.2516337E-01 Metallicity 0.1758389E+01 Ellipticity -0.5444615E+01 Gb(Abramov) 0.3196505E-01 Vb(Abramov) -0.3062386E-01 Hb(Abramov) 0.1341190E-02 Ex_ueg -0.7825673E-02 Ec_ueg -0.1500708E-02 Delta_ex -0.8900636E-02 Delta_ec 0.2205970E-02 Delta_et -0.2080962E-01 Pxc 0.5214653E+01 Qxc -0.4034795E+01 3,+1 87 3 -1 -0.715352 1.437245 -3.041410 Rho 0.2362865E+00 |GRAD(Rho)| 0.3411979E-15 GRAD(Rho)x 0.2498544E-15 GRAD(Rho)y 0.8234516E-16 GRAD(Rho)z 0.2172741E-15 Laplacian 0.8634808E+00 (-1/4)Del**2(Rho)) -0.2158702E+00 Diamond 0.3008400E+01 Metallicity 0.7207068E+01 Ellipticity 0.2312411E-01 Gb(Abramov) 0.4032120E+00 Vb(Abramov) -0.5905538E+00 Hb(Abramov) -0.1873418E+00 Ex_ueg -0.1078873E+00 Ec_ueg -0.1418279E-01 Delta_ex -0.1039638E+00 Delta_ec 0.1927270E-01 Delta_et -0.2672847E+00 Pxc 0.7606917E+01 Qxc -0.5394353E+01 3,-1 88 3 -1 -0.819887 0.255946 -2.071409 Rho 0.9271738E-02 |GRAD(Rho)| 0.1136944E-14 GRAD(Rho)x 0.4965874E-15 GRAD(Rho)y 0.1018629E-14 GRAD(Rho)z -0.9185948E-16 Laplacian 0.3108427E-01 (-1/4)Del**2(Rho)) -0.7771068E-02 Diamond 0.1560960E-02 Metallicity 0.9071402E+00 Ellipticity 0.2510585E+01 Gb(Abramov) 0.6355620E-02 Vb(Abramov) -0.4940172E-02 Hb(Abramov) 0.1415448E-02 Ex_ueg -0.1438578E-02 Ec_ueg -0.3351348E-03 Delta_ex -0.1707998E-02 Delta_ec 0.9026103E-03 Delta_et -0.5920708E-02 Pxc 0.4292534E+01 Qxc -0.1892288E+01 3,-1 89 3 +1 -0.573265 1.469473 -0.534147 Rho 0.1093117E-01 |GRAD(Rho)| 0.8299370E-16 GRAD(Rho)x 0.2083011E-16 GRAD(Rho)y -0.7263486E-16 GRAD(Rho)z 0.3432546E-16 Laplacian 0.4392557E-01 (-1/4)Del**2(Rho)) -0.1098139E-01 Diamond 0.1476590E-02 Metallicity 0.8446438E+00 Ellipticity -0.1387100E+01 Gb(Abramov) 0.8866822E-02 Vb(Abramov) -0.6752253E-02 Hb(Abramov) 0.2114570E-02 Ex_ueg -0.1791736E-02 Ec_ueg -0.4104557E-03 Delta_ex -0.2083188E-02 Delta_ec 0.5279186E-03 Delta_et -0.3902809E-02 Pxc 0.4365236E+01 Qxc -0.3946041E+01 3,+1 90 3 -1 -0.434155 1.637066 1.832967 Rho 0.5216622E-01 |GRAD(Rho)| 0.4025778E-13 GRAD(Rho)x 0.3031097E-13 GRAD(Rho)y -0.5601749E-14 GRAD(Rho)z 0.2589506E-13 Laplacian 0.1932621E+00 (-1/4)Del**2(Rho)) -0.4831552E-01 Diamond 0.9949683E-01 Metallicity 0.2596861E+01 Ellipticity 0.2473452E-01 Gb(Abramov) 0.5312180E-01 Vb(Abramov) -0.5792808E-01 Hb(Abramov) -0.4806277E-02 Ex_ueg -0.1439586E-01 Ec_ueg -0.2534960E-02 Delta_ex -0.1590430E-01 Delta_ec 0.5444798E-02 Delta_et -0.5795116E-01 Pxc 0.5678929E+01 Qxc -0.2921007E+01 3,-1 91 3 -1 -0.813407 1.839641 3.062553 Rho 0.1445197E+00 |GRAD(Rho)| 0.3198731E-14 GRAD(Rho)x 0.2643461E-14 GRAD(Rho)y 0.1585307E-14 GRAD(Rho)z -0.8548663E-15 Laplacian 0.5531509E+00 (-1/4)Del**2(Rho)) -0.1382877E+00 Diamond 0.1085215E+01 Metallicity 0.4958095E+01 Ellipticity 0.3235693E-01 Gb(Abramov) 0.2064658E+00 Vb(Abramov) -0.2746438E+00 Hb(Abramov) -0.6817804E-01 Ex_ueg -0.5601289E-01 Ec_ueg -0.8093627E-02 Delta_ex -0.5900237E-01 Delta_ec 0.1441226E-01 Delta_et -0.1913838E+00 Pxc 0.6920617E+01 Qxc -0.4093901E+01 3,-1 92 3 -1 -0.793855 2.297834 -1.849406 Rho 0.1159610E+00 |GRAD(Rho)| 0.3932440E-16 GRAD(Rho)x 0.3440987E-16 GRAD(Rho)y 0.1518561E-16 GRAD(Rho)z 0.1147899E-16 Laplacian 0.4997000E+00 (-1/4)Del**2(Rho)) -0.1249250E+00 Diamond 0.7527479E+00 Metallicity 0.3802688E+01 Ellipticity 0.2541743E-01 Gb(Abramov) 0.1624585E+00 Vb(Abramov) -0.1999919E+00 Hb(Abramov) -0.3753346E-01 Ex_ueg -0.4176392E-01 Ec_ueg -0.6301670E-02 Delta_ex -0.5056147E-01 Delta_ec 0.1372378E-01 Delta_et -0.1757017E+00 Pxc 0.6627436E+01 Qxc -0.3684224E+01 3,-1 93 3 -1 -0.135976 2.752960 -3.152413 Rho 0.2325248E+00 |GRAD(Rho)| 0.9485395E-15 GRAD(Rho)x 0.1404857E-17 GRAD(Rho)y -0.9350160E-15 GRAD(Rho)z 0.1595946E-15 Laplacian 0.8347309E+00 (-1/4)Del**2(Rho)) -0.2086827E+00 Diamond 0.2864041E+01 Metallicity 0.7258530E+01 Ellipticity 0.3320195E-01 Gb(Abramov) 0.3915768E+00 Vb(Abramov) -0.5744709E+00 Hb(Abramov) -0.1828941E+00 Ex_ueg -0.1056033E+00 Ec_ueg -0.1392390E-01 Delta_ex -0.1001468E+00 Delta_ec 0.1883194E-01 Delta_et -0.2614706E+00 Pxc 0.7584315E+01 Qxc -0.5317925E+01 3,-1 94 3 +1 -1.044906 2.235472 1.468522 Rho 0.2499314E-01 |GRAD(Rho)| 0.1878400E-14 GRAD(Rho)x -0.1745195E-14 GRAD(Rho)y -0.6828902E-15 GRAD(Rho)z -0.1278302E-15 Laplacian 0.8530600E-01 (-1/4)Del**2(Rho)) -0.2132650E-01 Diamond 0.8712095E-02 Metallicity 0.1725845E+01 Ellipticity -0.2319658E+01 Gb(Abramov) 0.2035204E-01 Vb(Abramov) -0.1937757E-01 Hb(Abramov) 0.9744627E-03 Ex_ueg -0.5396923E-02 Ec_ueg -0.1088369E-02 Delta_ex -0.5040004E-02 Delta_ec 0.9741265E-03 Delta_et -0.8708119E-02 Pxc 0.4958726E+01 Qxc -0.5173870E+01 3,+1 95 3 +1 1.157480 -2.160099 1.197330 Rho 0.3034742E-01 |GRAD(Rho)| 0.2444929E-14 GRAD(Rho)x 0.1494780E-14 GRAD(Rho)y -0.1047154E-14 GRAD(Rho)z -0.1626894E-14 Laplacian 0.1183081E+00 (-1/4)Del**2(Rho)) -0.2957702E-01 Diamond 0.1979415E-01 Metallicity 0.1719762E+01 Ellipticity -0.4812503E+01 Gb(Abramov) 0.2819558E-01 Vb(Abramov) -0.2681415E-01 Hb(Abramov) 0.1381434E-02 Ex_ueg -0.6991130E-02 Ec_ueg -0.1361541E-02 Delta_ex -0.7716726E-02 Delta_ec 0.1945388E-02 Delta_et -0.1799675E-01 Pxc 0.5134717E+01 Qxc -0.3966677E+01 3,+1 96 3 -1 1.460439 -3.031752 -0.685700 Rho 0.2360476E+00 |GRAD(Rho)| 0.2900532E-10 GRAD(Rho)x -0.1869595E-10 GRAD(Rho)y -0.1310621E-10 GRAD(Rho)z -0.1788847E-10 Laplacian 0.8708702E+00 (-1/4)Del**2(Rho)) -0.2177175E+00 Diamond 0.3021141E+01 Metallicity 0.7133878E+01 Ellipticity 0.2110526E-01 Gb(Abramov) 0.4040068E+00 Vb(Abramov) -0.5902960E+00 Hb(Abramov) -0.1862892E+00 Ex_ueg -0.1077419E+00 Ec_ueg -0.1416632E-01 Delta_ex -0.1047751E+00 Delta_ec 0.1935291E-01 Delta_et -0.2679971E+00 Pxc 0.7605493E+01 Qxc -0.5413920E+01 3,-1 97 3 -1 1.579683 -3.004142 0.766881 Rho 0.1007292E+00 |GRAD(Rho)| 0.1141134E-12 GRAD(Rho)x -0.5037865E-13 GRAD(Rho)y -0.4118229E-13 GRAD(Rho)z 0.9374366E-13 Laplacian 0.3886837E+00 (-1/4)Del**2(Rho)) -0.9717093E-01 Diamond 0.4939028E+00 Metallicity 0.3866123E+01 Ellipticity 0.3117463E-01 Gb(Abramov) 0.1273931E+00 Vb(Abramov) -0.1576152E+00 Hb(Abramov) -0.3022215E-01 Ex_ueg -0.3461456E-01 Ec_ueg -0.5369244E-02 Delta_ex -0.3804801E-01 Delta_ec 0.1100955E-01 Delta_et -0.1371912E+00 Pxc 0.6446821E+01 Qxc -0.3455909E+01 3,-1 98 3 -1 2.349228 -1.857673 -0.770502 Rho 0.1154983E+00 |GRAD(Rho)| 0.1420186E-12 GRAD(Rho)x -0.3471440E-13 GRAD(Rho)y -0.1110880E-12 GRAD(Rho)z 0.8138572E-13 Laplacian 0.4992114E+00 (-1/4)Del**2(Rho)) -0.1248029E+00 Diamond 0.7494765E+00 Metallicity 0.3781128E+01 Ellipticity 0.2481441E-01 Gb(Abramov) 0.1618512E+00 Vb(Abramov) -0.1988995E+00 Hb(Abramov) -0.3704830E-01 Ex_ueg -0.4154185E-01 Ec_ueg -0.6273091E-02 Delta_ex -0.5047947E-01 Delta_ec 0.1374998E-01 Delta_et -0.1759498E+00 Pxc 0.6622230E+01 Qxc -0.3671240E+01 3,-1 99 3 -1 2.288771 -0.773946 2.977453 Rho 0.9027422E-01 |GRAD(Rho)| 0.1821543E-14 GRAD(Rho)x -0.1416293E-14 GRAD(Rho)y 0.9578926E-16 GRAD(Rho)z 0.1141472E-14 Laplacian 0.3620736E+00 (-1/4)Del**2(Rho)) -0.9051841E-01 Diamond 0.4007726E+00 Metallicity 0.3457450E+01 Ellipticity 0.2308213E-01 Gb(Abramov) 0.1125061E+00 Vb(Abramov) -0.1344937E+00 Hb(Abramov) -0.2198767E-01 Ex_ueg -0.2990910E-01 Ec_ueg -0.4739767E-02 Delta_ex -0.3451468E-01 Delta_ec 0.1042095E-01 Delta_et -0.1268664E+00 Pxc 0.6310248E+01 Qxc -0.3312046E+01 3,-1 100 3 -1 1.912827 -0.489004 1.642038 Rho 0.4813743E-01 |GRAD(Rho)| 0.3647598E-14 GRAD(Rho)x 0.7925450E-15 GRAD(Rho)y -0.2565556E-14 GRAD(Rho)z -0.2468758E-14 Laplacian 0.1811799E+00 (-1/4)Del**2(Rho)) -0.4529497E-01 Diamond 0.8419823E-01 Metallicity 0.2422747E+01 Ellipticity 0.3966784E-01 Gb(Abramov) 0.4848635E-01 Vb(Abramov) -0.5167774E-01 Hb(Abramov) -0.3191386E-02 Ex_ueg -0.1293289E-01 Ec_ueg -0.2312179E-02 Delta_ex -0.1463445E-01 Delta_ec 0.5154941E-02 Delta_et -0.5375817E-01 Pxc 0.5593377E+01 Qxc -0.2838917E+01 3,-1 101 3 -1 2.725765 2.018026 0.557384 Rho 0.1047660E+00 |GRAD(Rho)| 0.3528520E-13 GRAD(Rho)x -0.1449935E-13 GRAD(Rho)y -0.3201306E-13 GRAD(Rho)z 0.3158809E-14 Laplacian 0.4486248E+00 (-1/4)Del**2(Rho)) -0.1121562E+00 Diamond 0.5961653E+00 Metallicity 0.3576274E+01 Ellipticity 0.2472713E-01 Gb(Abramov) 0.1416210E+00 Vb(Abramov) -0.1710858E+00 Hb(Abramov) -0.2946482E-01 Ex_ueg -0.3647644E-01 Ec_ueg -0.5614655E-02 Delta_ex -0.4429385E-01 Delta_ec 0.1255275E-01 Delta_et -0.1575843E+00 Pxc 0.6496648E+01 Qxc -0.3528616E+01 3,-1 102 3 -1 2.996128 2.253880 -0.765147 Rho 0.9952059E-01 |GRAD(Rho)| 0.2728369E-13 GRAD(Rho)x -0.6217296E-14 GRAD(Rho)y -0.2262451E-13 GRAD(Rho)z -0.1392397E-13 Laplacian 0.3925443E+00 (-1/4)Del**2(Rho)) -0.9813608E-01 Diamond 0.4915222E+00 Metallicity 0.3751855E+01 Ellipticity 0.1586841E-01 Gb(Abramov) 0.1267894E+00 Vb(Abramov) -0.1554428E+00 Hb(Abramov) -0.2865337E-01 Ex_ueg -0.3406191E-01 Ec_ueg -0.5296021E-02 Delta_ex -0.3831722E-01 Delta_ec 0.1114602E-01 Delta_et -0.1385522E+00 Pxc 0.6431605E+01 Qxc -0.3437749E+01 3,-1 103 3 -1 -1.857208 3.180296 1.099868 Rho 0.2036160E+00 |GRAD(Rho)| 0.1191212E-14 GRAD(Rho)x 0.3810971E-15 GRAD(Rho)y -0.8952528E-15 GRAD(Rho)z -0.6872215E-15 Laplacian 0.7488948E+00 (-1/4)Del**2(Rho)) -0.1872237E+00 Diamond 0.2216220E+01 Metallicity 0.6484535E+01 Ellipticity 0.5471998E-01 Gb(Abramov) 0.3271589E+00 Vb(Abramov) -0.4670941E+00 Hb(Abramov) -0.1399352E+00 Ex_ueg -0.8847100E-01 Ec_ueg -0.1196036E-01 Delta_ex -0.8699802E-01 Delta_ec 0.1784658E-01 Delta_et -0.2467871E+00 Pxc 0.7397015E+01 Qxc -0.4874774E+01 3,-1 104 3 -1 1.702345 2.956506 0.676910 Rho 0.1510314E+00 |GRAD(Rho)| 0.2158601E-15 GRAD(Rho)x -0.5036119E-16 GRAD(Rho)y -0.1339904E-15 GRAD(Rho)z 0.1615732E-15 Laplacian 0.6303281E+00 (-1/4)Del**2(Rho)) -0.1575820E+00 Diamond 0.1301571E+01 Metallicity 0.4682652E+01 Ellipticity 0.1618165E-01 Gb(Abramov) 0.2280383E+00 Vb(Abramov) -0.2984946E+00 Hb(Abramov) -0.7045630E-01 Ex_ueg -0.5940296E-01 Ec_ueg -0.8509572E-02 Delta_ex -0.6794025E-01 Delta_ec 0.1620629E-01 Delta_et -0.2165032E+00 Pxc 0.6980723E+01 Qxc -0.4192215E+01 3,-1 105 3 -1 -2.862477 -0.584270 1.633733 Rho 0.1531030E+00 |GRAD(Rho)| 0.4468282E-15 GRAD(Rho)x -0.1215120E-15 GRAD(Rho)y -0.3025331E-15 GRAD(Rho)z -0.3055553E-15 Laplacian 0.5976436E+00 (-1/4)Del**2(Rho)) -0.1494109E+00 Diamond 0.1269150E+01 Metallicity 0.5052160E+01 Ellipticity 0.1285554E+00 Gb(Abramov) 0.2254152E+00 Vb(Abramov) -0.3014195E+00 Hb(Abramov) -0.7600433E-01 Ex_ueg -0.6049182E-01 Ec_ueg -0.8642446E-02 Delta_ex -0.6477573E-01 Delta_ec 0.1556877E-01 Delta_et -0.2089808E+00 Pxc 0.6999387E+01 Qxc -0.4160620E+01 3,-1 106 3 -1 -3.155150 -0.118769 3.006948 Rho 0.2546265E+00 |GRAD(Rho)| 0.1220044E-15 GRAD(Rho)x -0.8023096E-17 GRAD(Rho)y -0.6724764E-16 GRAD(Rho)z 0.1014813E-15 Laplacian 0.9659038E+00 (-1/4)Del**2(Rho)) -0.2414760E+00 Diamond 0.3642660E+01 Metallicity 0.7297687E+01 Ellipticity 0.4193210E-02 Gb(Abramov) 0.4546866E+00 Vb(Abramov) -0.6678973E+00 Hb(Abramov) -0.2132107E+00 Ex_ueg -0.1191946E+00 Ec_ueg -0.1545605E-01 Delta_ex -0.1183980E+00 Delta_ec 0.2073593E-01 Delta_et -0.2865968E+00 Pxc 0.7711837E+01 Qxc -0.5709798E+01 3,-1 107 3 -1 -1.656723 0.499087 1.652943 Rho 0.6165391E-01 |GRAD(Rho)| 0.1796480E-15 GRAD(Rho)x -0.1011578E-15 GRAD(Rho)y -0.5980688E-16 GRAD(Rho)z 0.1358810E-15 Laplacian 0.2291648E+00 (-1/4)Del**2(Rho)) -0.5729120E-01 Diamond 0.1489891E+00 Metallicity 0.2893341E+01 Ellipticity 0.1558733E-01 Gb(Abramov) 0.6582129E-01 Vb(Abramov) -0.7435139E-01 Hb(Abramov) -0.8530097E-02 Ex_ueg -0.1798868E-01 Ec_ueg -0.3068521E-02 Delta_ex -0.1971484E-01 Delta_ec 0.6499335E-02 Delta_et -0.7216447E-01 Pxc 0.5862327E+01 Qxc -0.3033362E+01 3,-1 108 3 -1 -1.844773 2.647425 -0.448026 Rho 0.1689348E+00 |GRAD(Rho)| 0.2158328E-12 GRAD(Rho)x -0.1187206E-12 GRAD(Rho)y 0.3048084E-13 GRAD(Rho)z 0.1776517E-12 Laplacian 0.7139864E+00 (-1/4)Del**2(Rho)) -0.1784966E+00 Diamond 0.1657989E+01 Metallicity 0.4982588E+01 Ellipticity 0.2976087E-01 Gb(Abramov) 0.2672269E+00 Vb(Abramov) -0.3559572E+00 Hb(Abramov) -0.8873031E-01 Ex_ueg -0.6897269E-01 Ec_ueg -0.9666435E-02 Delta_ex -0.7887405E-01 Delta_ec 0.1741263E-01 Delta_et -0.2349110E+00 Pxc 0.7135277E+01 Qxc -0.4529703E+01 3,-1 109 3 -1 -0.407299 -1.768734 2.802948 Rho 0.1587663E+00 |GRAD(Rho)| 0.1688054E-14 GRAD(Rho)x 0.4399150E-15 GRAD(Rho)y 0.1501864E-14 GRAD(Rho)z 0.6327760E-15 Laplacian 0.6789881E+00 (-1/4)Del**2(Rho)) -0.1697470E+00 Diamond 0.1473390E+01 Metallicity 0.4724419E+01 Ellipticity 0.2262190E-01 Gb(Abramov) 0.2468240E+00 Vb(Abramov) -0.3239010E+00 Hb(Abramov) -0.7707699E-01 Ex_ueg -0.6349355E-01 Ec_ueg -0.9007027E-02 Delta_ex -0.7394860E-01 Delta_ec 0.1698874E-01 Delta_et -0.2278950E+00 Pxc 0.7049335E+01 Qxc -0.4352801E+01 3,-1 110 3 -1 1.877309 3.196603 -0.808274 Rho 0.2167195E+00 |GRAD(Rho)| 0.3399510E-15 GRAD(Rho)x -0.2746284E-15 GRAD(Rho)y -0.2905662E-16 GRAD(Rho)z -0.1982464E-15 Laplacian 0.8129181E+00 (-1/4)Del**2(Rho)) -0.2032295E+00 Diamond 0.2551285E+01 Metallicity 0.6628214E+01 Ellipticity 0.6070441E-01 Gb(Abramov) 0.3599945E+00 Vb(Abramov) -0.5167594E+00 Hb(Abramov) -0.1567649E+00 Ex_ueg -0.9614259E-01 Ec_ueg -0.1284467E-01 Delta_ex -0.9570014E-01 Delta_ec 0.1858784E-01 Delta_et -0.2565862E+00 Pxc 0.7485020E+01 Qxc -0.5148536E+01 3,-1 111 3 -1 -1.596715 1.822831 0.697987 Rho 0.4929777E-01 |GRAD(Rho)| 0.3523882E-15 GRAD(Rho)x 0.2369897E-15 GRAD(Rho)y -0.7103176E-16 GRAD(Rho)z 0.2509339E-15 Laplacian 0.1849657E+00 (-1/4)Del**2(Rho)) -0.4624142E-01 Diamond 0.8781340E-01 Metallicity 0.2469264E+01 Ellipticity 0.1795916E-01 Gb(Abramov) 0.4985799E-01 Vb(Abramov) -0.5347456E-01 Hb(Abramov) -0.3616573E-02 Ex_ueg -0.1335021E-01 Ec_ueg -0.2376094E-02 Delta_ex -0.1498795E-01 Delta_ec 0.5185217E-02 Delta_et -0.5438629E-01 Pxc 0.5618553E+01 Qxc -0.2890516E+01 3,-1 112 3 -1 -0.337431 -0.391570 -0.451782 Rho 0.1747825E+00 |GRAD(Rho)| 0.4402597E-13 GRAD(Rho)x 0.2360887E-13 GRAD(Rho)y 0.2463581E-13 GRAD(Rho)z 0.2782057E-13 Laplacian 0.1125062E+01 (-1/4)Del**2(Rho)) -0.2812656E+00 Diamond 0.3141843E+01 Metallicity 0.3346571E+01 Ellipticity 0.6419586E-02 Gb(Abramov) 0.3443896E+00 Vb(Abramov) -0.4075136E+00 Hb(Abramov) -0.6312400E-01 Ex_ueg -0.7217428E-01 Ec_ueg -0.1004840E-01 Delta_ex -0.1287647E+00 Delta_ec 0.3329208E-01 Delta_et -0.4684831E+00 Pxc 0.7182661E+01 Qxc -0.3867728E+01 3,-1 113 3 -1 1.531045 -1.725482 0.443341 Rho 0.6464160E-01 |GRAD(Rho)| 0.1467271E-15 GRAD(Rho)x 0.7320567E-16 GRAD(Rho)y -0.1124233E-15 GRAD(Rho)z -0.5942021E-16 Laplacian 0.2297066E+00 (-1/4)Del**2(Rho)) -0.5742666E-01 Diamond 0.1615886E+00 Metallicity 0.3123392E+01 Ellipticity 0.1460092E-01 Gb(Abramov) 0.6817877E-01 Vb(Abramov) -0.7893088E-01 Hb(Abramov) -0.1075211E-01 Ex_ueg -0.1916025E-01 Ec_ueg -0.3238906E-02 Delta_ex -0.2007539E-01 Delta_ec 0.6638733E-02 Delta_et -0.7464819E-01 Pxc 0.5915655E+01 Qxc -0.3023979E+01 3,-1 114 3 -1 0.429195 0.426707 -0.379761 Rho 0.1201688E+00 |GRAD(Rho)| 0.1481575E-15 GRAD(Rho)x -0.6763862E-16 GRAD(Rho)y -0.8457436E-16 GRAD(Rho)z 0.1011081E-15 Laplacian 0.5820091E+00 (-1/4)Del**2(Rho)) -0.1455023E+00 Diamond 0.1070781E+01 Metallicity 0.3464733E+01 Ellipticity 0.7674784E-02 Gb(Abramov) 0.1810226E+00 Vb(Abramov) -0.2165429E+00 Hb(Abramov) -0.3552032E-01 Ex_ueg -0.4379664E-01 Ec_ueg -0.6562239E-02 Delta_ex -0.6147308E-01 Delta_ec 0.1957376E-01 Delta_et -0.2582387E+00 Pxc 0.6674039E+01 Qxc -0.3140585E+01 3,-1 115 3 -1 0.821945 -2.892760 2.149198 Rho 0.1838082E+00 |GRAD(Rho)| 0.2995718E-13 GRAD(Rho)x -0.1119295E-13 GRAD(Rho)y 0.1634421E-13 GRAD(Rho)z 0.2247258E-13 Laplacian 0.6907752E+00 (-1/4)Del**2(Rho)) -0.1726938E+00 Diamond 0.1808941E+01 Metallicity 0.5927678E+01 Ellipticity 0.6138432E-01 Gb(Abramov) 0.2857414E+00 Vb(Abramov) -0.3987890E+00 Hb(Abramov) -0.1130476E+00 Ex_ueg -0.7718595E-01 Ec_ueg -0.1064183E-01 Delta_ex -0.7820285E-01 Delta_ec 0.1693540E-01 Delta_et -0.2319546E+00 Pxc 0.7253073E+01 Qxc -0.4617715E+01 3,-1 116 3 -1 0.690781 2.779800 -1.987680 Rho 0.3626048E-01 |GRAD(Rho)| 0.2731413E-16 GRAD(Rho)x 0.2082568E-16 GRAD(Rho)y 0.1730795E-16 GRAD(Rho)z 0.3575961E-17 Laplacian 0.1378085E+00 (-1/4)Del**2(Rho)) -0.3445213E-01 Diamond 0.4646001E-01 Metallicity 0.1986368E+01 Ellipticity 0.1178921E+00 Gb(Abramov) 0.3437386E-01 Vb(Abramov) -0.3429558E-01 Hb(Abramov) 0.7827567E-04 Ex_ueg -0.8864002E-02 Ec_ueg -0.1670826E-02 Delta_ex -0.1055948E-01 Delta_ec 0.4271658E-02 Delta_et -0.4134582E-01 Pxc 0.5305161E+01 Qxc -0.2471986E+01 3,-1 117 3 -1 2.948458 0.667175 1.682605 Rho 0.1788969E+00 |GRAD(Rho)| 0.1533166E-08 GRAD(Rho)x 0.1411057E-09 GRAD(Rho)y 0.1144972E-08 GRAD(Rho)z -0.1009815E-08 Laplacian 0.7393867E+00 (-1/4)Del**2(Rho)) -0.1848467E+00 Diamond 0.1845409E+01 Metallicity 0.5293540E+01 Ellipticity 0.1812976E-01 Gb(Abramov) 0.2863133E+00 Vb(Abramov) -0.3877800E+00 Hb(Abramov) -0.1014667E+00 Ex_ueg -0.7444842E-01 Ec_ueg -0.1031834E-01 Delta_ex -0.8291156E-01 Delta_ec 0.1785021E-01 Delta_et -0.2425831E+00 Pxc 0.7215157E+01 Qxc -0.4644851E+01 3,-1 118 3 -1 -3.016124 3.378783 0.156011 Rho 0.2476076E+00 |GRAD(Rho)| 0.2772047E-15 GRAD(Rho)x -0.2611843E-15 GRAD(Rho)y -0.9139824E-16 GRAD(Rho)z -0.1647987E-16 Laplacian 0.9231074E+00 (-1/4)Del**2(Rho)) -0.2307769E+00 Diamond 0.3353549E+01 Metallicity 0.7288436E+01 Ellipticity 0.5897618E-02 Gb(Abramov) 0.4341850E+00 Vb(Abramov) -0.6375931E+00 Hb(Abramov) -0.2034081E+00 Ex_ueg -0.1148340E+00 Ec_ueg -0.1496659E-01 Delta_ex -0.1122597E+00 Delta_ec 0.1987301E-01 Delta_et -0.2740158E+00 Pxc 0.7672688E+01 Qxc -0.5648852E+01 3,-1 119 3 -1 3.019209 3.484975 0.124527 Rho 0.2428826E+00 |GRAD(Rho)| 0.2359882E-15 GRAD(Rho)x -0.2352719E-15 GRAD(Rho)y 0.1951564E-17 GRAD(Rho)z -0.1826881E-16 Laplacian 0.9041909E+00 (-1/4)Del**2(Rho)) -0.2260477E+00 Diamond 0.3216343E+01 Metallicity 0.7205768E+01 Ellipticity 0.1590732E-01 Gb(Abramov) 0.4221731E+00 Vb(Abramov) -0.6182984E+00 Hb(Abramov) -0.1961253E+00 Ex_ueg -0.1119215E+00 Ec_ueg -0.1463861E-01 Delta_ex -0.1094404E+00 Delta_ec 0.1964343E-01 Delta_et -0.2710347E+00 Pxc 0.7645640E+01 Qxc -0.5571348E+01 3,-1 120 3 -1 -2.905880 2.075893 0.904666 Rho 0.1705434E+00 |GRAD(Rho)| 0.2341109E-15 GRAD(Rho)x 0.5976664E-16 GRAD(Rho)y 0.2251075E-15 GRAD(Rho)z 0.2371692E-16 Laplacian 0.6554509E+00 (-1/4)Del**2(Rho)) -0.1638627E+00 Diamond 0.1564712E+01 Metallicity 0.5513971E+01 Ellipticity 0.5631210E-01 Gb(Abramov) 0.2598309E+00 Vb(Abramov) -0.3557990E+00 Hb(Abramov) -0.9596814E-01 Ex_ueg -0.6984976E-01 Ec_ueg -0.9771309E-02 Delta_ex -0.7279136E-01 Delta_ec 0.1632396E-01 Delta_et -0.2215191E+00 Pxc 0.7148455E+01 Qxc -0.4459172E+01 3,-1 121 3 -1 0.599286 2.739136 1.976382 Rho 0.1436622E+00 |GRAD(Rho)| 0.7263265E-14 GRAD(Rho)x -0.2007427E-14 GRAD(Rho)y -0.3247307E-14 GRAD(Rho)z 0.6179017E-14 Laplacian 0.6032871E+00 (-1/4)Del**2(Rho)) -0.1508218E+00 Diamond 0.1171934E+01 Metallicity 0.4501181E+01 Ellipticity 0.1323563E-01 Gb(Abramov) 0.2136939E+00 Vb(Abramov) -0.2765660E+00 Hb(Abramov) -0.6287209E-01 Ex_ueg -0.5557015E-01 Ec_ueg -0.8039044E-02 Delta_ex -0.6422308E-01 Delta_ec 0.1568088E-01 Delta_et -0.2079157E+00 Pxc 0.6912533E+01 Qxc -0.4095629E+01 3,-1 122 3 -1 -1.975521 0.760329 2.892748 Rho 0.1359558E+00 |GRAD(Rho)| 0.6645898E-13 GRAD(Rho)x -0.5468671E-13 GRAD(Rho)y -0.3286655E-13 GRAD(Rho)z 0.1859972E-13 Laplacian 0.5430049E+00 (-1/4)Del**2(Rho)) -0.1357512E+00 Diamond 0.9820462E+00 Metallicity 0.4561828E+01 Ellipticity 0.5704634E-01 Gb(Abramov) 0.1937131E+00 Vb(Abramov) -0.2516750E+00 Hb(Abramov) -0.5796189E-01 Ex_ueg -0.5163157E-01 Ec_ueg -0.7550638E-02 Delta_ex -0.5697820E-01 Delta_ec 0.1419848E-01 Delta_et -0.1864620E+00 Pxc 0.6838041E+01 Qxc -0.4012979E+01 3,-1 123 3 -1 0.134638 2.970366 3.420409 Rho 0.2473453E+00 |GRAD(Rho)| 0.1836350E-14 GRAD(Rho)x -0.2470084E-15 GRAD(Rho)y -0.1426485E-14 GRAD(Rho)z -0.1129739E-14 Laplacian 0.9165548E+00 (-1/4)Del**2(Rho)) -0.2291387E+00 Diamond 0.3331624E+01 Metallicity 0.7327583E+01 Ellipticity 0.3857601E-02 Gb(Abramov) 0.4325979E+00 Vb(Abramov) -0.6360572E+00 Hb(Abramov) -0.2034592E+00 Ex_ueg -0.1146718E+00 Ec_ueg -0.1494835E-01 Delta_ex -0.1114631E+00 Delta_ec 0.1979424E-01 Delta_et -0.2731854E+00 Pxc 0.7671201E+01 Qxc -0.5631090E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 75 109 74 115 73 80 57 87 92 93 56 116 90 123 61 121 91 55 113 98 96 79 97 119 67 101 104 102 110 118 111 108 120 103 107 105 45 70 122 106 100 82 117 62 68 99 64 69 83 84 63 76 43 88 46 112 114 78 85 1 1 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 13 14 14 14 14 15 16 17 13 24 33 39 41 5 15 23 25 26 34 40 16 21 22 27 35 38 13 18 28 29 39 8 15 20 27 31 40 9 16 25 32 38 16 17 24 32 35 37 13 19 20 22 29 33 15 18 30 31 34 36 17 23 28 36 36 36 42 2.415767 1.883872 1.808293 1.845680 1.729662 1.730926 2.273480 1.722534 1.982086 1.729948 2.052059 2.497869 2.374748 1.732303 1.816696 1.928297 1.942152 2.147075 2.270006 1.982729 1.722641 2.441199 2.058406 1.739022 2.362953 2.052840 1.906662 2.082693 1.785426 1.731203 2.398140 1.861460 1.873137 1.806100 2.306179 1.921209 1.941684 2.003766 1.965606 1.720486 2.403672 1.740986 1.842933 2.109682 1.789890 2.120249 2.406015 1.855823 1.732196 1.825797 1.846083 1.710071 3.069779 3.052736 3.060464 1.557721 1.709966 1.701287 0.979210 2.416465 1.884016 1.808590 1.846066 1.729672 1.730998 2.273989 1.722577 1.982453 1.730016 2.053092 2.498343 2.375232 1.732315 1.817172 1.928599 1.942754 2.148154 2.270593 1.983068 1.722678 2.441788 2.059427 1.739041 2.363540 2.053077 1.907118 2.083466 1.785639 1.731213 2.398767 1.861655 1.873554 1.806365 2.306930 1.922168 1.941917 2.004561 1.966310 1.720514 2.404238 1.740994 1.843276 2.109984 1.790100 2.121130 2.406684 1.855985 1.732201 1.826196 1.846431 1.710156 3.078113 3.151084 3.123918 1.557728 1.710078 1.701378 0.979438 27 23 23 23 21 24 27 24 23 23 25 29 27 21 23 23 25 29 27 24 22 27 25 23 27 25 24 25 22 21 27 22 23 23 27 23 26 23 23 21 27 20 23 25 23 25 27 22 20 23 22 24 33 33 33 21 24 22 20 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 W O Mo W Mo W W O O W 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 Si O O O O O H 2.5227 -0.6798 2.2204 2.5033 2.2391 2.4580 2.5307 -0.7741 -0.7541 2.5473 2.4392 2.5221 -1.1651 -0.9617 -1.1684 -1.1817 -0.7111 -0.9715 -0.7841 -0.9658 -0.7533 -0.9287 -0.6496 -0.9905 -0.9714 -0.6778 -0.9692 -0.6489 -0.8828 -0.7571 -0.9383 -0.9577 -0.9208 -0.9416 -0.9672 1.9661 -0.7136 -0.9126 -0.9382 -0.8640 -0.7491 0.3009 2.0802 1.9809 2.0231 2.0928 2.0172 2.1040 2.0757 1.9670 1.9727 2.1050 2.1068 2.0760 1.9047 1.9105 1.9049 1.8994 1.8873 1.9316 1.9663 1.9360 1.9719 1.9432 1.9827 1.9285 1.9317 1.9813 1.9332 1.9829 1.9605 1.9729 1.9535 1.9486 1.9568 1.9502 1.9463 2.3615 1.9771 1.9581 1.9497 1.9621 1.9742 0.5964 6.0897 4.6652 6.0987 6.0882 6.0919 6.0878 6.0823 4.7713 4.7437 6.1022 6.0893 6.0912 5.2323 5.0232 5.2342 5.2544 4.7906 5.0115 4.7824 4.9989 4.7443 4.9524 4.6313 5.0326 5.0116 4.6626 5.0040 4.6304 4.8895 4.7467 4.9468 4.9727 4.9251 4.9566 4.9883 7.0773 4.6968 4.9164 4.9538 4.8687 4.7370 0.1027 3.2798 0.0337 3.6578 3.2867 3.6519 3.3212 3.2835 0.0358 0.0376 3.2161 3.3362 3.2828 0.0280 0.0281 0.0293 0.0280 0.0332 0.0284 0.0355 0.0310 0.0370 0.0330 0.0356 0.0294 0.0281 0.0340 0.0321 0.0356 0.0329 0.0375 0.0380 0.0364 0.0389 0.0349 0.0326 0.5951 0.0397 0.0381 0.0347 0.0331 0.0380 0.0000 14.0277 0.0000 0.0000 14.0290 0.0000 14.0290 14.0278 0.0000 0.0000 14.0295 14.0286 14.0279 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 W O Mo W Mo W W O O W 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 Si O O O O O H 2.468209 -0.949146 3.120214 2.505078 3.125562 2.495782 2.468355 -0.806705 -0.780089 2.547090 2.476566 2.465019 -1.129405 -1.029290 -1.128774 -1.078628 -0.549698 -1.072926 -0.818092 -0.955869 -0.779592 -0.921591 -0.937406 -0.953929 -1.073610 -0.947545 -0.949329 -0.936933 -0.945341 -0.782341 -0.901304 -0.917041 -0.887683 -1.015233 -0.936536 1.716269 -0.728793 -0.885672 -1.011910 -0.925127 -0.772644 0.120038 1.941149 -0.721240 2.336512 1.939436 2.340263 1.933723 1.947833 -0.692827 -0.651452 1.964461 1.924509 1.946032 -0.849298 -0.982646 -0.851333 -0.779083 -0.739117 -0.816319 -0.702174 -0.721885 -0.663747 -0.703405 -0.706090 -0.690867 -0.816358 -0.718920 -0.703517 -0.705540 -0.808803 -0.649082 -0.738036 -0.730100 -0.729643 -0.818888 -0.751004 1.362037 -0.606369 -0.735311 -0.818002 -0.795135 -0.642551 0.402787 2.036008 -0.708108 2.425362 2.021033 2.428333 2.013836 2.046841 -0.668297 -0.644017 2.102825 1.999525 2.028270 -0.865683 -0.978030 -0.860881 -0.831242 -0.794073 -0.913331 -0.678012 -0.802128 -0.632127 -0.768111 -0.702224 -0.796950 -0.916881 -0.706965 -0.785236 -0.705538 -0.841662 -0.634348 -0.761676 -0.776189 -0.751061 -0.872733 -0.813684 1.345245 -0.606032 -0.751271 -0.870005 -0.824506 -0.628704 0.442429 -16.54572221 -10.17535865 -4.72545006 19.99071598 12.52824683 13.82938839 -9.15086623 -8.59593161 5.25440640 -3.93231523 -302.0601 319.1221 -64.6009 -299.2048 -12.1139 -358.8576 Apr25-2024 14:15:32 Nodes: 1 Procs: 1 Apr25-2024 14:15:32 Nodes: 1 Procs: 1 0 Apr25-2024 14:15:32 Nodes: 1 Procs: 1 Apr25-2024 14:15:33 Nodes: 1 Procs: 1 Silicon (TZP, 1s frozen) 0 Apr25-2024 14:15:33 Nodes: 1 Procs: 1 Apr25-2024 14:15:34 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr25-2024 14:15:35 Nodes: 1 Procs: 1 Apr25-2024 14:15:35 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr25-2024 14:15:35 Nodes: 1 Procs: 1 Apr25-2024 14:15:36 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr25-2024 14:15:38 Nodes: 1 Procs: 28 *** (NO TITLE) *** -3 -12.54923375 -12.95262313 -12.79199565 -13.10457779 -13.14036574 -13.15359391 -13.16189982 -13.17188878 -13.17619688 -13.17892623 -13.18289652 -13.18369422 -13.18425329 -13.18532302 -13.18558923 -13.18625520 -13.18652442 -13.18689398 -13.18718790 -13.18734858 -13.18740249 -13.18756475 -13.18757523 -13.18761292 -13.18764727 -13.18772630 -13.18775263 -13.18779017 -13.18776999 -13.18777439 GEOMETRY CONVERGED