ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr25-2024 07:12:20 Silicon (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.56 0.02 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 07:12:20 Nodes: 1 Procs: 1 Apr25-2024 07:12:21 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr25-2024 07:12:21 Silicon (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.68 0.02 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 07:12:20 Nodes: 1 Procs: 1 Apr25-2024 07:12:21 Nodes: 1 Procs: 1 0 Apr25-2024 07:12:21 Nodes: 1 Procs: 1 Apr25-2024 07:12:22 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr25-2024 07:12:22 Silicon (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.42 0.03 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 07:12:20 Nodes: 1 Procs: 1 Apr25-2024 07:12:21 Nodes: 1 Procs: 1 0 Apr25-2024 07:12:21 Nodes: 1 Procs: 1 Apr25-2024 07:12:22 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr25-2024 07:12:22 Nodes: 1 Procs: 1 Apr25-2024 07:12:23 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr25-2024 07:12:23 Silicon (TZP, 1s frozen) 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 07:12:20 Nodes: 1 Procs: 1 Apr25-2024 07:12:21 Nodes: 1 Procs: 1 0 Apr25-2024 07:12:21 Nodes: 1 Procs: 1 Apr25-2024 07:12:22 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr25-2024 07:12:22 Nodes: 1 Procs: 1 Apr25-2024 07:12:23 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr25-2024 07:12:23 Nodes: 1 Procs: 1 Apr25-2024 07:12:24 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr25-2024 07:12:26 Silicon (TZP, 1s frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 2002.8268999999977 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-1.625845 -5.050551 0.272784 Rho 0.3193573E+03 3,-3 39 3 -3 0.988458 3.172540 -0.362909 Rho 0.1240645E+06 3,-3 40 3 -3 -2.159119 0.218535 2.977521 Rho 0.1240647E+06 3,-3 41 3 -3 0.002105 0.010890 -0.077146 Rho 0.1943429E+04 3,-3 42 3 -1 -3.213632 1.803504 0.038527 Rho 0.1731729E+00 |GRAD(Rho)| 0.2901542E-15 GRAD(Rho)x 0.7074419E-16 GRAD(Rho)y 0.2439455E-15 GRAD(Rho)z 0.1402687E-15 Laplacian 0.6580571E+00 (-1/4)Del**2(Rho)) -0.1645143E+00 Diamond 0.1604407E+01 Metallicity 0.5633992E+01 Ellipticity 0.6174069E-01 Gb(Abramov) 0.2641549E+00 Vb(Abramov) -0.3637955E+00 Hb(Abramov) -0.9964059E-01 Ex_ueg -0.7128941E-01 Ec_ueg -0.9943067E-02 Delta_ex -0.7339606E-01 Delta_ec 0.1638819E-01 Delta_et -0.2229713E+00 Pxc 0.7169761E+01 Qxc -0.4478595E+01 3,-1 43 3 -1 -2.765802 2.291722 1.461298 Rho 0.2058980E+00 |GRAD(Rho)| 0.1663953E-15 GRAD(Rho)x -0.1044222E-15 GRAD(Rho)y 0.1784868E-16 GRAD(Rho)z -0.1283153E-15 Laplacian 0.7543851E+00 (-1/4)Del**2(Rho)) -0.1885963E+00 Diamond 0.2258154E+01 Metallicity 0.6558031E+01 Ellipticity 0.5920460E-01 Gb(Abramov) 0.3318675E+00 Vb(Abramov) -0.4751388E+00 Hb(Abramov) -0.1432713E+00 Ex_ueg -0.8979547E-01 Ec_ueg -0.1211368E-01 Delta_ex -0.8785641E-01 Delta_ec 0.1787126E-01 Delta_et -0.2471783E+00 Pxc 0.7412733E+01 Qxc -0.4916071E+01 3,-1 44 3 +1 -2.165405 1.058806 1.622064 Rho 0.2166008E-01 |GRAD(Rho)| 0.3044312E-12 GRAD(Rho)x -0.3535857E-13 GRAD(Rho)y 0.2290997E-12 GRAD(Rho)z 0.1973358E-12 Laplacian 0.7381509E-01 (-1/4)Del**2(Rho)) -0.1845377E-01 Diamond 0.5658189E-02 Metallicity 0.1571212E+01 Ellipticity -0.1859044E+01 Gb(Abramov) 0.1713498E-01 Vb(Abramov) -0.1581619E-01 Hb(Abramov) 0.1318793E-02 Ex_ueg -0.4459284E-02 Ec_ueg -0.9220709E-03 Delta_ex -0.4121045E-02 Delta_ec 0.7202753E-03 Delta_et -0.6309862E-02 Pxc 0.4836161E+01 Qxc -0.5721485E+01 3,+1 45 3 -1 -3.152344 3.260346 0.382956 Rho 0.2440439E+00 |GRAD(Rho)| 0.9025493E-13 GRAD(Rho)x 0.5268973E-13 GRAD(Rho)y -0.7231151E-13 GRAD(Rho)z 0.1186548E-13 Laplacian 0.9143934E+00 (-1/4)Del**2(Rho)) -0.2285983E+00 Diamond 0.3265661E+01 Metallicity 0.7182240E+01 Ellipticity 0.4965508E-02 Gb(Abramov) 0.4260403E+00 Vb(Abramov) -0.6234822E+00 Hb(Abramov) -0.1974419E+00 Ex_ueg -0.1126356E+00 Ec_ueg -0.1471910E-01 Delta_ex -0.1107840E+00 Delta_ec 0.1978358E-01 Delta_et -0.2727575E+00 Pxc 0.7652340E+01 Qxc -0.5599797E+01 3,-1 46 3 +1 -1.149472 -1.211358 0.239036 Rho 0.1073532E-01 |GRAD(Rho)| 0.1469383E-16 GRAD(Rho)x 0.3383050E-17 GRAD(Rho)y 0.1374057E-16 GRAD(Rho)z 0.3957338E-17 Laplacian 0.4400003E-01 (-1/4)Del**2(Rho)) -0.1100001E-01 Diamond 0.1463290E-02 Metallicity 0.8181858E+00 Ellipticity -0.1383286E+01 Gb(Abramov) 0.8833346E-02 Vb(Abramov) -0.6666685E-02 Hb(Abramov) 0.2166661E-02 Ex_ueg -0.1749062E-02 Ec_ueg -0.4015063E-03 Delta_ex -0.2083602E-02 Delta_ec 0.5410290E-03 Delta_et -0.3971655E-02 Pxc 0.4356249E+01 Qxc -0.3851185E+01 3,+1 47 3 +3 -1.524402 -1.446583 1.480180 Rho 0.4135604E-02 |GRAD(Rho)| 0.3977171E-17 GRAD(Rho)x 0.2380163E-18 GRAD(Rho)y -0.3474529E-17 GRAD(Rho)z 0.1920647E-17 Laplacian 0.1688941E-01 (-1/4)Del**2(Rho)) -0.4222354E-02 Diamond 0.1992515E-03 Metallicity 0.4347406E+00 Ellipticity -0.8475133E+00 Gb(Abramov) 0.3120841E-02 Vb(Abramov) -0.2019327E-02 Hb(Abramov) 0.1101513E-02 Ex_ueg -0.4902719E-03 Ec_ueg -0.1099061E-03 Delta_ex -0.6832370E-03 Delta_ec 0.3055800E-03 Delta_et -0.1660419E-02 Pxc 0.4460825E+01 Qxc -0.2235869E+01 3,+3 48 3 -1 -1.530079 -0.374122 -1.497610 Rho 0.7861196E-02 |GRAD(Rho)| 0.6988001E-17 GRAD(Rho)x -0.5932619E-17 GRAD(Rho)y -0.2480112E-17 GRAD(Rho)z -0.2735916E-17 Laplacian 0.2652856E-01 (-1/4)Del**2(Rho)) -0.6632141E-02 Diamond 0.1066978E-02 Metallicity 0.8073226E+00 Ellipticity 0.5149635E+01 Gb(Abramov) 0.5313807E-02 Vb(Abramov) -0.3995473E-02 Hb(Abramov) 0.1318334E-02 Ex_ueg -0.1154436E-02 Ec_ueg -0.2720462E-03 Delta_ex -0.1407659E-02 Delta_ec 0.7712079E-03 Delta_et -0.4818788E-02 Pxc 0.4243530E+01 Qxc -0.1825265E+01 3,-1 49 3 +1 -1.543709 -0.367841 -1.383152 Rho 0.7854573E-02 |GRAD(Rho)| 0.1795489E-16 GRAD(Rho)x 0.1677718E-16 GRAD(Rho)y 0.6282020E-17 GRAD(Rho)z 0.1200246E-17 Laplacian 0.2600113E-01 (-1/4)Del**2(Rho)) -0.6500283E-02 Diamond 0.9138120E-03 Metallicity 0.8225427E+00 Ellipticity -0.6442608E+01 Gb(Abramov) 0.5224649E-02 Vb(Abramov) -0.3949015E-02 Hb(Abramov) 0.1275634E-02 Ex_ueg -0.1153139E-02 Ec_ueg -0.2717521E-03 Delta_ex -0.1312936E-02 Delta_ec 0.6371614E-03 Delta_et -0.4028138E-02 Pxc 0.4243351E+01 Qxc -0.2060601E+01 3,+1 50 3 +1 1.111433 -1.153211 -1.225323 Rho 0.8108964E-02 |GRAD(Rho)| 0.2443266E-16 GRAD(Rho)x -0.1540195E-16 GRAD(Rho)y 0.1848311E-16 GRAD(Rho)z 0.4255526E-17 Laplacian 0.2696697E-01 (-1/4)Del**2(Rho)) -0.6741743E-02 Diamond 0.8429743E-03 Metallicity 0.8363537E+00 Ellipticity -0.2489126E+01 Gb(Abramov) 0.5434242E-02 Vb(Abramov) -0.4126742E-02 Hb(Abramov) 0.1307501E-02 Ex_ueg -0.1203203E-02 Ec_ueg -0.2830637E-03 Delta_ex -0.1299989E-02 Delta_ec 0.5333415E-03 Delta_et -0.3463383E-02 Pxc 0.4250645E+01 Qxc -0.2437441E+01 3,+1 51 3 +1 -1.613012 -1.493674 1.529480 Rho 0.4138512E-02 |GRAD(Rho)| 0.7057381E-16 GRAD(Rho)x -0.3303005E-17 GRAD(Rho)y 0.6141582E-16 GRAD(Rho)z -0.3460998E-16 Laplacian 0.1683872E-01 (-1/4)Del**2(Rho)) -0.4209680E-02 Diamond 0.2287000E-03 Metallicity 0.4365605E+00 Ellipticity -0.1167627E+01 Gb(Abramov) 0.3112750E-02 Vb(Abramov) -0.2015820E-02 Hb(Abramov) 0.1096930E-02 Ex_ueg -0.4907316E-03 Ec_ueg -0.1100299E-03 Delta_ex -0.7169687E-03 Delta_ec 0.3683593E-03 Delta_et -0.1956376E-02 Pxc 0.4459982E+01 Qxc -0.1946384E+01 3,+1 52 3 -1 -2.341294 -0.161698 0.132677 Rho 0.7212270E-01 |GRAD(Rho)| 0.4705545E-14 GRAD(Rho)x 0.3649609E-14 GRAD(Rho)y 0.2255335E-14 GRAD(Rho)z 0.1932866E-14 Laplacian 0.2614208E+00 (-1/4)Del**2(Rho)) -0.6535520E-01 Diamond 0.2097783E+00 Metallicity 0.3294021E+01 Ellipticity 0.1840081E-01 Gb(Abramov) 0.7945036E-01 Vb(Abramov) -0.9354553E-01 Hb(Abramov) -0.1409516E-01 Ex_ueg -0.2217248E-01 Ec_ueg -0.3670040E-02 Delta_ex -0.2340710E-01 Delta_ec 0.7375936E-02 Delta_et -0.8506688E-01 Pxc 0.6041483E+01 Qxc -0.3173441E+01 3,-1 53 3 +1 -2.623045 -0.195724 1.037641 Rho 0.2711582E-01 |GRAD(Rho)| 0.6701753E-16 GRAD(Rho)x 0.5632288E-16 GRAD(Rho)y 0.6394265E-17 GRAD(Rho)z -0.3575186E-16 Laplacian 0.1019866E+00 (-1/4)Del**2(Rho)) -0.2549665E-01 Diamond 0.1321605E-01 Metallicity 0.1653641E+01 Ellipticity -0.2743450E+01 Gb(Abramov) 0.2402482E-01 Vb(Abramov) -0.2255299E-01 Hb(Abramov) 0.1471834E-02 Ex_ueg -0.6016565E-02 Ec_ueg -0.1195821E-02 Delta_ex -0.6316691E-02 Delta_ec 0.1434554E-02 Delta_et -0.1296642E-01 Pxc 0.5031325E+01 Qxc -0.4403243E+01 3,+1 54 3 +1 -0.006392 -0.006406 3.112448 Rho 0.1108002E-01 |GRAD(Rho)| 0.7799292E-17 GRAD(Rho)x -0.7359950E-17 GRAD(Rho)y -0.2564167E-17 GRAD(Rho)z 0.2918029E-18 Laplacian 0.5295589E-01 (-1/4)Del**2(Rho)) -0.1323897E-01 Diamond 0.1885925E-02 Metallicity 0.7165827E+00 Ellipticity -0.1254314E+01 Gb(Abramov) 0.1040712E-01 Vb(Abramov) -0.7575264E-02 Hb(Abramov) 0.2831855E-02 Ex_ueg -0.1824340E-02 Ec_ueg -0.4172677E-03 Delta_ex -0.2543756E-02 Delta_ec 0.6780234E-03 Delta_et -0.4992929E-02 Pxc 0.4372108E+01 Qxc -0.3751723E+01 3,+1 55 3 -1 -1.259069 -4.351724 0.379286 Rho 0.2454274E+00 |GRAD(Rho)| 0.1076844E-14 GRAD(Rho)x 0.1011615E-14 GRAD(Rho)y 0.2004690E-15 GRAD(Rho)z 0.3099056E-15 Laplacian 0.9182814E+00 (-1/4)Del**2(Rho)) -0.2295703E+00 Diamond 0.3299634E+01 Metallicity 0.7219535E+01 Ellipticity 0.4243426E-02 Gb(Abramov) 0.4292787E+00 Vb(Abramov) -0.6289871E+00 Hb(Abramov) -0.1997084E+00 Ex_ueg -0.1134878E+00 Ec_ueg -0.1481510E-01 Delta_ex -0.1114083E+00 Delta_ec 0.1981251E-01 Delta_et -0.2730911E+00 Pxc 0.7660278E+01 Qxc -0.5623129E+01 3,-1 56 3 -1 -0.603671 -3.527556 1.452875 Rho 0.2018335E+00 |GRAD(Rho)| 0.1522875E-14 GRAD(Rho)x 0.7874831E-15 GRAD(Rho)y 0.1302216E-14 GRAD(Rho)z 0.5702903E-16 Laplacian 0.7422040E+00 (-1/4)Del**2(Rho)) -0.1855510E+00 Diamond 0.2172680E+01 Metallicity 0.6447804E+01 Ellipticity 0.5908282E-01 Gb(Abramov) 0.3231001E+00 Vb(Abramov) -0.4606492E+00 Hb(Abramov) -0.1375491E+00 Ex_ueg -0.8743983E-01 Ec_ueg -0.1184081E-01 Delta_ex -0.8602350E-01 Delta_ec 0.1772171E-01 Delta_et -0.2448485E+00 Pxc 0.7384618E+01 Qxc -0.4854132E+01 3,-1 57 3 -1 -1.549503 -2.878593 0.279036 Rho 0.1672544E+00 |GRAD(Rho)| 0.2068683E-15 GRAD(Rho)x 0.1315679E-15 GRAD(Rho)y 0.1537941E-15 GRAD(Rho)z -0.4279888E-16 Laplacian 0.7125235E+00 (-1/4)Del**2(Rho)) -0.1781309E+00 Diamond 0.1635453E+01 Metallicity 0.4910322E+01 Ellipticity 0.2792363E-01 Gb(Abramov) 0.2645339E+00 Vb(Abramov) -0.3509369E+00 Hb(Abramov) -0.8640302E-01 Ex_ueg -0.6805946E-01 Ec_ueg -0.9557045E-02 Delta_ex -0.7852125E-01 Delta_ec 0.1743125E-01 Delta_et -0.2349154E+00 Pxc 0.7121392E+01 Qxc -0.4504626E+01 3,-1 58 3 -1 0.013170 0.024601 -0.730932 Rho 0.1740674E+00 |GRAD(Rho)| 0.7574456E-12 GRAD(Rho)x 0.3630987E-13 GRAD(Rho)y 0.8555543E-14 GRAD(Rho)z 0.7565264E-12 Laplacian 0.1118187E+01 (-1/4)Del**2(Rho)) -0.2795468E+00 Diamond 0.3108781E+01 Metallicity 0.3344215E+01 Ellipticity 0.3111364E-02 Gb(Abramov) 0.3421753E+00 Vb(Abramov) -0.4048038E+00 Hb(Abramov) -0.6262850E-01 Ex_ueg -0.7178078E-01 Ec_ueg -0.1000158E-01 Delta_ex -0.1278635E+00 Delta_ec 0.3314247E-01 Delta_et -0.4661215E+00 Pxc 0.7176943E+01 Qxc -0.3857996E+01 3,-1 59 3 +1 -0.698417 -0.721874 1.611013 Rho 0.7481301E-02 |GRAD(Rho)| 0.1487164E-13 GRAD(Rho)x -0.1008156E-13 GRAD(Rho)y 0.5042164E-14 GRAD(Rho)z 0.9700736E-14 Laplacian 0.2985059E-01 (-1/4)Del**2(Rho)) -0.7462648E-02 Diamond 0.6479300E-03 Metallicity 0.6606256E+00 Ellipticity -0.1350828E+01 Gb(Abramov) 0.5796768E-02 Vb(Abramov) -0.4130888E-02 Hb(Abramov) 0.1665880E-02 Ex_ueg -0.1080657E-02 Ec_ueg -0.2552079E-03 Delta_ex -0.1309747E-02 Delta_ec 0.4075963E-03 Delta_et -0.2697919E-02 Pxc 0.4234418E+01 Qxc -0.3213343E+01 3,+1 60 3 +3 -0.033975 -0.006793 1.925057 Rho 0.4173144E-02 |GRAD(Rho)| 0.6241649E-17 GRAD(Rho)x 0.5227887E-17 GRAD(Rho)y 0.3382203E-17 GRAD(Rho)z 0.4336809E-18 Laplacian 0.1654079E-01 (-1/4)Del**2(Rho)) -0.4135199E-02 Diamond 0.9503386E-04 Metallicity 0.4506392E+00 Ellipticity -0.5585804E-01 Gb(Abramov) 0.3067380E-02 Vb(Abramov) -0.1999560E-02 Hb(Abramov) 0.1067819E-02 Ex_ueg -0.4962145E-03 Ec_ueg -0.1115052E-03 Delta_ex -0.5493653E-03 Delta_ec 0.8303469E-04 Delta_et -0.6069120E-03 Pxc 0.4450147E+01 Qxc -0.6616094E+01 3,+3 61 3 -1 -0.623684 0.160275 0.201260 Rho 0.1207470E+00 |GRAD(Rho)| 0.5641448E-16 GRAD(Rho)x -0.4775589E-16 GRAD(Rho)y -0.9948669E-17 GRAD(Rho)z -0.2833712E-16 Laplacian 0.5845398E+00 (-1/4)Del**2(Rho)) -0.1461350E+00 Diamond 0.1082421E+01 Metallicity 0.3477438E+01 Ellipticity 0.1311741E-01 Gb(Abramov) 0.1821192E+00 Vb(Abramov) -0.2181034E+00 Hb(Abramov) -0.3598422E-01 Ex_ueg -0.4407781E-01 Ec_ueg -0.6598137E-02 Delta_ex -0.6181725E-01 Delta_ec 0.1965687E-01 Delta_et -0.2596225E+00 Pxc 0.6680341E+01 Qxc -0.3144817E+01 3,-1 62 3 +1 -0.476338 1.610498 0.231029 Rho 0.1044816E-01 |GRAD(Rho)| 0.5535940E-14 GRAD(Rho)x 0.5360861E-14 GRAD(Rho)y 0.5861705E-15 GRAD(Rho)z 0.1250681E-14 Laplacian 0.4202494E-01 (-1/4)Del**2(Rho)) -0.1050624E-01 Diamond 0.1352055E-02 Metallicity 0.8187902E+00 Ellipticity -0.1392420E+01 Gb(Abramov) 0.8437891E-02 Vb(Abramov) -0.6369546E-02 Hb(Abramov) 0.2068345E-02 Ex_ueg -0.1686961E-02 Ec_ueg -0.3884132E-03 Delta_ex -0.1977799E-02 Delta_ec 0.5201007E-03 Delta_et -0.3790023E-02 Pxc 0.4343212E+01 Qxc -0.3802723E+01 3,+1 63 3 +1 -0.328553 0.942443 1.604365 Rho 0.7745016E-02 |GRAD(Rho)| 0.2305632E-14 GRAD(Rho)x -0.1874423E-14 GRAD(Rho)y 0.9829919E-15 GRAD(Rho)z -0.9144432E-15 Laplacian 0.3111744E-01 (-1/4)Del**2(Rho)) -0.7779359E-02 Diamond 0.7067876E-03 Metallicity 0.6713978E+00 Ellipticity -0.1354612E+01 Gb(Abramov) 0.6056747E-02 Vb(Abramov) -0.4334134E-02 Hb(Abramov) 0.1722612E-02 Ex_ueg -0.1131744E-02 Ec_ueg -0.2668897E-03 Delta_ex -0.1376638E-02 Delta_ec 0.4237378E-03 Delta_et -0.2830859E-02 Pxc 0.4240493E+01 Qxc -0.3248796E+01 3,+1 64 3 +1 -0.523382 2.152248 1.527614 Rho 0.4241156E-02 |GRAD(Rho)| 0.1259614E-15 GRAD(Rho)x 0.6991135E-16 GRAD(Rho)y -0.9438658E-16 GRAD(Rho)z -0.4549562E-16 Laplacian 0.1700766E-01 (-1/4)Del**2(Rho)) -0.4251915E-02 Diamond 0.2435867E-03 Metallicity 0.4502382E+00 Ellipticity -0.1265269E+01 Gb(Abramov) 0.3153672E-02 Vb(Abramov) -0.2055430E-02 Hb(Abramov) 0.1098242E-02 Ex_ueg -0.5070265E-03 Ec_ueg -0.1144042E-03 Delta_ex -0.7335287E-03 Delta_ec 0.3820651E-03 Delta_et -0.2037671E-02 Pxc 0.4431886E+01 Qxc -0.1919905E+01 3,+1 65 3 -1 1.209003 -1.060191 3.035891 Rho 0.1815030E+00 |GRAD(Rho)| 0.2080477E-15 GRAD(Rho)x 0.1108597E-15 GRAD(Rho)y 0.1626845E-15 GRAD(Rho)z 0.6728830E-16 Laplacian 0.7479920E+00 (-1/4)Del**2(Rho)) -0.1869980E+00 Diamond 0.1898216E+01 Metallicity 0.5360301E+01 Ellipticity 0.2265545E-01 Gb(Abramov) 0.2917262E+00 Vb(Abramov) -0.3964545E+00 Hb(Abramov) -0.1047282E+00 Ex_ueg -0.7589795E-01 Ec_ueg -0.1048982E-01 Delta_ex -0.8417201E-01 Delta_ec 0.1797010E-01 Delta_et -0.2445202E+00 Pxc 0.7235393E+01 Qxc -0.4684005E+01 3,-1 66 3 -1 1.113841 -1.100186 -1.585923 Rho 0.8332011E-02 |GRAD(Rho)| 0.1331205E-15 GRAD(Rho)x 0.2241037E-17 GRAD(Rho)y -0.2383466E-16 GRAD(Rho)z 0.1309502E-15 Laplacian 0.2931295E-01 (-1/4)Del**2(Rho)) -0.7328237E-02 Diamond 0.1435233E-02 Metallicity 0.8050140E+00 Ellipticity 0.1211574E+01 Gb(Abramov) 0.5868714E-02 Vb(Abramov) -0.4409190E-02 Hb(Abramov) 0.1459524E-02 Ex_ueg -0.1247532E-02 Ec_ueg -0.2930056E-03 Delta_ex -0.1649894E-02 Delta_ec 0.9863797E-03 Delta_et -0.6216447E-02 Pxc 0.4257706E+01 Qxc -0.1672677E+01 3,-1 67 3 +3 -0.532991 2.005985 1.455405 Rho 0.4231745E-02 |GRAD(Rho)| 0.1757657E-14 GRAD(Rho)x -0.1071887E-14 GRAD(Rho)y -0.1344113E-14 GRAD(Rho)z -0.3657539E-15 Laplacian 0.1706669E-01 (-1/4)Del**2(Rho)) -0.4266671E-02 Diamond 0.1965193E-03 Metallicity 0.4470230E+00 Ellipticity -0.7681922E+00 Gb(Abramov) 0.3162331E-02 Vb(Abramov) -0.2057990E-02 Hb(Abramov) 0.1104340E-02 Ex_ueg -0.5055270E-03 Ec_ueg -0.1140030E-03 Delta_ex -0.6810044E-03 Delta_ec 0.2856814E-03 Delta_et -0.1578852E-02 Pxc 0.4434333E+01 Qxc -0.2383789E+01 3,+3 68 3 +1 0.967111 -0.231696 1.599195 Rho 0.8086968E-02 |GRAD(Rho)| 0.2039586E-16 GRAD(Rho)x -0.2818926E-17 GRAD(Rho)y 0.1216339E-16 GRAD(Rho)z -0.1612751E-16 Laplacian 0.3277318E-01 (-1/4)Del**2(Rho)) -0.8193295E-02 Diamond 0.7749477E-03 Metallicity 0.6850739E+00 Ellipticity -0.1342992E+01 Gb(Abramov) 0.6397699E-02 Vb(Abramov) -0.4602103E-02 Hb(Abramov) 0.1795596E-02 Ex_ueg -0.1198853E-02 Ec_ueg -0.2820844E-03 Delta_ex -0.1458679E-02 Delta_ec 0.4335692E-03 Delta_et -0.2939667E-02 Pxc 0.4249980E+01 Qxc -0.3364351E+01 3,+1 69 3 +1 1.634178 -0.390520 0.258096 Rho 0.1041122E-01 |GRAD(Rho)| 0.2172484E-16 GRAD(Rho)x -0.1611395E-16 GRAD(Rho)y 0.1450798E-16 GRAD(Rho)z 0.1351865E-17 Laplacian 0.4224709E-01 (-1/4)Del**2(Rho)) -0.1056177E-01 Diamond 0.1355427E-02 Metallicity 0.8096909E+00 Ellipticity -0.1386493E+01 Gb(Abramov) 0.8466478E-02 Vb(Abramov) -0.6371182E-02 Hb(Abramov) 0.2095296E-02 Ex_ueg -0.1679013E-02 Ec_ueg -0.3867314E-03 Delta_ex -0.1987383E-02 Delta_ec 0.5245971E-03 Delta_et -0.3817981E-02 Pxc 0.4341548E+01 Qxc -0.3788399E+01 3,+1 70 3 +3 1.968581 -0.547058 1.435515 Rho 0.4408476E-02 |GRAD(Rho)| 0.3920850E-16 GRAD(Rho)x -0.1817733E-16 GRAD(Rho)y -0.3423538E-16 GRAD(Rho)z -0.5901702E-17 Laplacian 0.1799970E-01 (-1/4)Del**2(Rho)) -0.4499925E-02 Diamond 0.2053134E-03 Metallicity 0.4537626E+00 Ellipticity -0.6332411E+00 Gb(Abramov) 0.3340266E-02 Vb(Abramov) -0.2180607E-02 Hb(Abramov) 0.1159659E-02 Ex_ueg -0.5338710E-03 Ec_ueg -0.1215466E-03 Delta_ex -0.7098914E-03 Delta_ec 0.2744131E-03 Delta_et -0.1554545E-02 Pxc 0.4392316E+01 Qxc -0.2586944E+01 3,+3 71 3 +1 1.122035 2.427393 0.974176 Rho 0.2557030E-01 |GRAD(Rho)| 0.2117169E-16 GRAD(Rho)x -0.4825664E-17 GRAD(Rho)y -0.4533620E-17 GRAD(Rho)z -0.2010969E-16 Laplacian 0.9494792E-01 (-1/4)Del**2(Rho)) -0.2373698E-01 Diamond 0.9534075E-02 Metallicity 0.1610723E+01 Ellipticity -0.1887617E+01 Gb(Abramov) 0.2219694E-01 Vb(Abramov) -0.2065689E-01 Hb(Abramov) 0.1540043E-02 Ex_ueg -0.5563733E-02 Ec_ueg -0.1117471E-02 Delta_ex -0.5595733E-02 Delta_ec 0.9948283E-03 Delta_et -0.8963046E-02 Pxc 0.4978862E+01 Qxc -0.5624823E+01 3,+1 72 3 +1 1.923902 1.911421 0.096699 Rho 0.3023246E-01 |GRAD(Rho)| 0.9611463E-11 GRAD(Rho)x 0.8378560E-11 GRAD(Rho)y -0.4278168E-11 GRAD(Rho)z 0.1969071E-11 Laplacian 0.1168286E+00 (-1/4)Del**2(Rho)) -0.2920715E-01 Diamond 0.1902076E-01 Metallicity 0.1730560E+01 Ellipticity -0.4218397E+01 Gb(Abramov) 0.2789555E-01 Vb(Abramov) -0.2658395E-01 Hb(Abramov) 0.1311597E-02 Ex_ueg -0.6955843E-02 Ec_ueg -0.1355604E-02 Delta_ex -0.7576653E-02 Delta_ec 0.1857278E-02 Delta_et -0.1717190E-01 Pxc 0.5131176E+01 Qxc -0.4079440E+01 3,+1 73 3 +1 2.054689 1.318977 1.566645 Rho 0.2451731E-01 |GRAD(Rho)| 0.1003770E-16 GRAD(Rho)x 0.3276227E-17 GRAD(Rho)y -0.9285204E-17 GRAD(Rho)z -0.1951101E-17 Laplacian 0.8383429E-01 (-1/4)Del**2(Rho)) -0.2095857E-01 Diamond 0.8309880E-02 Metallicity 0.1700772E+01 Ellipticity -0.2269391E+01 Gb(Abramov) 0.1991334E-01 Vb(Abramov) -0.1886811E-01 Hb(Abramov) 0.1045232E-02 Ex_ueg -0.5260360E-02 Ec_ueg -0.1064442E-02 Delta_ex -0.4923429E-02 Delta_ec 0.9520663E-03 Delta_et -0.8479563E-02 Pxc 0.4941893E+01 Qxc -0.5171309E+01 3,+1 74 3 -1 2.309476 1.578469 2.569892 Rho 0.8798615E-01 |GRAD(Rho)| 0.3478841E-13 GRAD(Rho)x -0.3110263E-13 GRAD(Rho)y 0.7245529E-14 GRAD(Rho)z 0.1379718E-13 Laplacian 0.3506851E+00 (-1/4)Del**2(Rho)) -0.8767127E-01 Diamond 0.3750863E+00 Metallicity 0.3420213E+01 Ellipticity 0.1870014E-01 Gb(Abramov) 0.1084232E+00 Vb(Abramov) -0.1291752E+00 Hb(Abramov) -0.2075197E-01 Ex_ueg -0.2890264E-01 Ec_ueg -0.4603238E-02 Delta_ex -0.3320869E-01 Delta_ec 0.1010421E-01 Delta_et -0.1222957E+00 Pxc 0.6278763E+01 Qxc -0.3286618E+01 3,-1 75 3 -1 1.165961 1.415432 1.757309 Rho 0.4961296E-01 |GRAD(Rho)| 0.8024838E-16 GRAD(Rho)x 0.3751827E-18 GRAD(Rho)y 0.5317715E-16 GRAD(Rho)z 0.6009868E-16 Laplacian 0.1876233E+00 (-1/4)Del**2(Rho)) -0.4690582E-01 Diamond 0.9086886E-01 Metallicity 0.2460282E+01 Ellipticity 0.4277293E-01 Gb(Abramov) 0.5050414E-01 Vb(Abramov) -0.5410246E-01 Hb(Abramov) -0.3598320E-02 Ex_ueg -0.1346414E-01 Ec_ueg -0.2393491E-02 Delta_ex -0.1527233E-01 Delta_ec 0.5338601E-02 Delta_et -0.5611022E-01 Pxc 0.5625314E+01 Qxc -0.2860736E+01 3,-1 76 3 -1 2.001799 2.824636 -0.378334 Rho 0.1034259E+00 |GRAD(Rho)| 0.2908549E-15 GRAD(Rho)x -0.2695598E-15 GRAD(Rho)y 0.1090555E-15 GRAD(Rho)z 0.6405157E-17 Laplacian 0.3981108E+00 (-1/4)Del**2(Rho)) -0.9952769E-01 Diamond 0.5226906E+00 Metallicity 0.3944494E+01 Ellipticity 0.3105509E-01 Gb(Abramov) 0.1317829E+00 Vb(Abramov) -0.1640380E+00 Hb(Abramov) -0.3225518E-01 Ex_ueg -0.3585564E-01 Ec_ueg -0.5533044E-02 Delta_ex -0.3921800E-01 Delta_ec 0.1122375E-01 Delta_et -0.1406127E+00 Pxc 0.6480273E+01 Qxc -0.3494198E+01 3,-1 77 3 -1 3.002259 -3.057101 -0.261645 Rho 0.2391275E+00 |GRAD(Rho)| 0.3194245E-10 GRAD(Rho)x 0.2482905E-10 GRAD(Rho)y -0.2001033E-10 GRAD(Rho)z 0.1850740E-11 Laplacian 0.8847187E+00 (-1/4)Del**2(Rho)) -0.2211797E+00 Diamond 0.3104727E+01 Metallicity 0.7175584E+01 Ellipticity 0.3277953E-01 Gb(Abramov) 0.4119686E+00 Vb(Abramov) -0.6027576E+00 Hb(Abramov) -0.1907890E+00 Ex_ueg -0.1096203E+00 Ec_ueg -0.1437882E-01 Delta_ex -0.1067338E+00 Delta_ec 0.1946420E-01 Delta_et -0.2691349E+00 Pxc 0.7623735E+01 Qxc -0.5483594E+01 3,-1 78 3 +1 1.467213 -2.160700 1.021859 Rho 0.2854715E-01 |GRAD(Rho)| 0.4285742E-16 GRAD(Rho)x 0.3849507E-16 GRAD(Rho)y -0.9344827E-17 GRAD(Rho)z 0.1635733E-16 Laplacian 0.1073391E+00 (-1/4)Del**2(Rho)) -0.2683478E-01 Diamond 0.1423924E-01 Metallicity 0.1711826E+01 Ellipticity -0.2529283E+01 Gb(Abramov) 0.2554593E-01 Vb(Abramov) -0.2425709E-01 Hb(Abramov) 0.1288847E-02 Ex_ueg -0.6443700E-02 Ec_ueg -0.1268914E-02 Delta_ex -0.6679872E-02 Delta_ec 0.1396704E-02 Delta_et -0.1278673E-01 Pxc 0.5078124E+01 Qxc -0.4782597E+01 3,+1 79 3 +1 -2.597772 0.860555 0.138508 Rho 0.3220720E-01 |GRAD(Rho)| 0.1606881E-15 GRAD(Rho)x 0.1381819E-15 GRAD(Rho)y -0.4327774E-16 GRAD(Rho)z 0.6966688E-16 Laplacian 0.1257705E+00 (-1/4)Del**2(Rho)) -0.3144263E-01 Diamond 0.2213667E-01 Metallicity 0.1786306E+01 Ellipticity -0.4582032E+01 Gb(Abramov) 0.3032278E-01 Vb(Abramov) -0.2920293E-01 Hb(Abramov) 0.1119848E-02 Ex_ueg -0.7568138E-02 Ec_ueg -0.1458009E-02 Delta_ex -0.8282597E-02 Delta_ec 0.1970473E-02 Delta_et -0.1848413E-01 Pxc 0.5190734E+01 Qxc -0.4203354E+01 3,+1 80 3 +1 0.112013 -2.427899 1.560735 Rho 0.2398659E-01 |GRAD(Rho)| 0.4298429E-16 GRAD(Rho)x 0.3692740E-17 GRAD(Rho)y 0.1090890E-17 GRAD(Rho)z 0.4281148E-16 Laplacian 0.8064745E-01 (-1/4)Del**2(Rho)) -0.2016186E-01 Diamond 0.7475877E-02 Metallicity 0.1704655E+01 Ellipticity -0.2149185E+01 Gb(Abramov) 0.1916941E-01 Vb(Abramov) -0.1817696E-01 Hb(Abramov) 0.9924496E-03 Ex_ueg -0.5109084E-02 Ec_ueg -0.1037827E-02 Delta_ex -0.4675245E-02 Delta_ec 0.8587358E-03 Delta_et -0.7636433E-02 Pxc 0.4922867E+01 Qxc -0.5444335E+01 3,+1 81 3 +1 2.152097 -0.653532 1.545517 Rho 0.4442647E-02 |GRAD(Rho)| 0.4086330E-17 GRAD(Rho)x -0.7606356E-18 GRAD(Rho)y -0.3544409E-17 GRAD(Rho)z 0.1885919E-17 Laplacian 0.1798005E-01 (-1/4)Del**2(Rho)) -0.4495012E-02 Diamond 0.2879462E-03 Metallicity 0.4601422E+00 Ellipticity -0.1442955E+01 Gb(Abramov) 0.3341399E-02 Vb(Abramov) -0.2187786E-02 Hb(Abramov) 0.1153613E-02 Ex_ueg -0.5393957E-03 Ec_ueg -0.1230070E-03 Delta_ex -0.7981258E-03 Delta_ec 0.4307524E-03 Delta_et -0.2313046E-02 Pxc 0.4385080E+01 Qxc -0.1852865E+01 3,+1 82 3 -1 0.039005 -3.680734 0.040275 Rho 0.1762862E+00 |GRAD(Rho)| 0.1138422E-12 GRAD(Rho)x -0.1009475E-12 GRAD(Rho)y 0.9822567E-14 GRAD(Rho)z 0.5170284E-13 Laplacian 0.6702359E+00 (-1/4)Del**2(Rho)) -0.1675590E+00 Diamond 0.1666941E+01 Metallicity 0.5698353E+01 Ellipticity 0.6296539E-01 Gb(Abramov) 0.2708410E+00 Vb(Abramov) -0.3741231E+00 Hb(Abramov) -0.1032820E+00 Ex_ueg -0.7300336E-01 Ec_ueg -0.1014694E-01 Delta_ex -0.7506790E-01 Delta_ec 0.1657891E-01 Delta_et -0.2259317E+00 Pxc 0.7194617E+01 Qxc -0.4527914E+01 3,-1 83 3 -1 1.317389 -1.947897 0.157624 Rho 0.6614531E-01 |GRAD(Rho)| 0.6073775E-13 GRAD(Rho)x 0.4745403E-13 GRAD(Rho)y -0.2744885E-13 GRAD(Rho)z -0.2614859E-13 Laplacian 0.2392227E+00 (-1/4)Del**2(Rho)) -0.5980568E-01 Diamond 0.1714492E+00 Metallicity 0.3116323E+01 Ellipticity 0.1591605E-01 Gb(Abramov) 0.7093275E-01 Vb(Abramov) -0.8205983E-01 Hb(Abramov) -0.1112708E-01 Ex_ueg -0.1975682E-01 Ec_ueg -0.3325060E-02 Delta_ex -0.2096677E-01 Delta_ec 0.6796955E-02 Delta_et -0.7679462E-01 Pxc 0.5941795E+01 Qxc -0.3084730E+01 3,-1 84 3 -1 1.577041 -2.391182 2.393766 Rho 0.1994269E+00 |GRAD(Rho)| 0.2874348E-14 GRAD(Rho)x 0.2175289E-14 GRAD(Rho)y 0.1772671E-14 GRAD(Rho)z 0.6226031E-15 Laplacian 0.7442264E+00 (-1/4)Del**2(Rho)) -0.1860566E+00 Diamond 0.2126532E+01 Metallicity 0.6303003E+01 Ellipticity 0.5518740E-01 Gb(Abramov) 0.3194903E+00 Vb(Abramov) -0.4529240E+00 Hb(Abramov) -0.1334337E+00 Ex_ueg -0.8605245E-01 Ec_ueg -0.1167967E-01 Delta_ex -0.8585273E-01 Delta_ec 0.1757375E-01 Delta_et -0.2416910E+00 Pxc 0.7367713E+01 Qxc -0.4885282E+01 3,-1 85 3 -1 1.001694 -2.356205 3.791781 Rho 0.2414769E+00 |GRAD(Rho)| 0.8269511E-14 GRAD(Rho)x -0.6237009E-15 GRAD(Rho)y 0.3882040E-14 GRAD(Rho)z -0.7274997E-14 Laplacian 0.8901163E+00 (-1/4)Del**2(Rho)) -0.2225291E+00 Diamond 0.3151735E+01 Metallicity 0.7249237E+01 Ellipticity 0.8351583E-02 Gb(Abramov) 0.4172137E+00 Vb(Abramov) -0.6118983E+00 Hb(Abramov) -0.1946846E+00 Ex_ueg -0.1110587E+00 Ec_ueg -0.1454126E-01 Delta_ex -0.1076127E+00 Delta_ec 0.1944209E-01 Delta_et -0.2685359E+00 Pxc 0.7637483E+01 Qxc -0.5535040E+01 3,-1 86 3 -1 0.633352 -1.719849 1.739102 Rho 0.4668202E-01 |GRAD(Rho)| 0.6969409E-12 GRAD(Rho)x -0.3123895E-12 GRAD(Rho)y -0.5520561E-12 GRAD(Rho)z -0.2887448E-12 Laplacian 0.1740945E+00 (-1/4)Del**2(Rho)) -0.4352363E-01 Diamond 0.7671945E-01 Metallicity 0.2395580E+01 Ellipticity 0.5956513E-01 Gb(Abramov) 0.4639315E-01 Vb(Abramov) -0.4926266E-01 Hb(Abramov) -0.2869515E-02 Ex_ueg -0.1241418E-01 Ec_ueg -0.2232306E-02 Delta_ex -0.1391187E-01 Delta_ec 0.4880597E-02 Delta_et -0.5047511E-01 Pxc 0.5561145E+01 Qxc -0.2850444E+01 3,-1 87 3 -1 3.280256 0.091480 0.296430 Rho 0.1672282E+00 |GRAD(Rho)| 0.3135705E-13 GRAD(Rho)x -0.3520750E-14 GRAD(Rho)y 0.3066666E-13 GRAD(Rho)z 0.5515892E-14 Laplacian 0.7133921E+00 (-1/4)Del**2(Rho)) -0.1783480E+00 Diamond 0.1636345E+01 Metallicity 0.4903064E+01 Ellipticity 0.2926030E-01 Gb(Abramov) 0.2646407E+00 Vb(Abramov) -0.3509333E+00 Hb(Abramov) -0.8629263E-01 Ex_ueg -0.6804526E-01 Ec_ueg -0.9555343E-02 Delta_ex -0.7860705E-01 Delta_ec 0.1744098E-01 Delta_et -0.2350091E+00 Pxc 0.7121175E+01 Qxc -0.4507032E+01 3,-1 88 3 -1 -3.478535 0.319348 -0.350067 Rho 0.1194883E+00 |GRAD(Rho)| 0.2949498E-15 GRAD(Rho)x 0.4818262E-16 GRAD(Rho)y -0.2909321E-15 GRAD(Rho)z -0.5687045E-17 Laplacian 0.4643717E+00 (-1/4)Del**2(Rho)) -0.1160929E+00 Diamond 0.7328172E+00 Metallicity 0.4301533E+01 Ellipticity 0.3265664E-01 Gb(Abramov) 0.1606249E+00 Vb(Abramov) -0.2051568E+00 Hb(Abramov) -0.4453195E-01 Ex_ueg -0.4346627E-01 Ec_ueg -0.6520015E-02 Delta_ex -0.4742430E-01 Delta_ec 0.1284923E-01 Delta_et -0.1656906E+00 Pxc 0.6666591E+01 Qxc -0.3690829E+01 3,-1 89 3 -1 -1.731943 2.785579 0.285471 Rho 0.1680322E+00 |GRAD(Rho)| 0.1128533E-08 GRAD(Rho)x 0.1041066E-08 GRAD(Rho)y 0.3484224E-09 GRAD(Rho)z -0.2614761E-09 Laplacian 0.7088964E+00 (-1/4)Del**2(Rho)) -0.1772241E+00 Diamond 0.1635979E+01 Metallicity 0.4973760E+01 Ellipticity 0.2980859E-01 Gb(Abramov) 0.2650611E+00 Vb(Abramov) -0.3528980E+00 Hb(Abramov) -0.8783697E-01 Ex_ueg -0.6848181E-01 Ec_ueg -0.9607660E-02 Delta_ex -0.7821008E-01 Delta_ec 0.1731807E-01 Delta_et -0.2335063E+00 Pxc 0.7127834E+01 Qxc -0.4516096E+01 3,-1 90 3 -1 -1.300860 0.858960 3.059941 Rho 0.1007796E+00 |GRAD(Rho)| 0.1654049E-12 GRAD(Rho)x -0.1353993E-12 GRAD(Rho)y -0.9483087E-13 GRAD(Rho)z 0.5737548E-14 Laplacian 0.4251961E+00 (-1/4)Del**2(Rho)) -0.1062990E+00 Diamond 0.5341346E+00 Metallicity 0.3537081E+01 Ellipticity 0.2371691E-01 Gb(Abramov) 0.1335307E+00 Vb(Abramov) -0.1607624E+00 Hb(Abramov) -0.2723170E-01 Ex_ueg -0.3463766E-01 Ec_ueg -0.5372302E-02 Delta_ex -0.4151714E-01 Delta_ec 0.1184627E-01 Delta_et -0.1473937E+00 Pxc 0.6447453E+01 Qxc -0.3504659E+01 3,-1 91 3 +1 0.472367 1.586208 -1.191690 Rho 0.8382281E-02 |GRAD(Rho)| 0.1974718E-16 GRAD(Rho)x 0.5458206E-17 GRAD(Rho)y 0.1895113E-16 GRAD(Rho)z 0.1006918E-17 Laplacian 0.2714726E-01 (-1/4)Del**2(Rho)) -0.6786816E-02 Diamond 0.8292592E-03 Metallicity 0.8779924E+00 Ellipticity -0.2276614E+01 Gb(Abramov) 0.5517673E-02 Vb(Abramov) -0.4248530E-02 Hb(Abramov) 0.1269143E-02 Ex_ueg -0.1257577E-02 Ec_ueg -0.2952493E-03 Delta_ex -0.1291723E-02 Delta_ec 0.4883183E-03 Delta_et -0.3228641E-02 Pxc 0.4259374E+01 Qxc -0.2645247E+01 3,+1 92 3 -1 0.426058 1.553555 -1.614939 Rho 0.8748406E-02 |GRAD(Rho)| 0.8307237E-14 GRAD(Rho)x 0.1025826E-14 GRAD(Rho)y -0.8243352E-14 GRAD(Rho)z -0.7083059E-16 Laplacian 0.3085603E-01 (-1/4)Del**2(Rho)) -0.7714006E-02 Diamond 0.1629712E-02 Metallicity 0.8295095E+00 Ellipticity 0.9869646E+00 Gb(Abramov) 0.6209145E-02 Vb(Abramov) -0.4704283E-02 Hb(Abramov) 0.1504862E-02 Ex_ueg -0.1331344E-02 Ec_ueg -0.3116251E-03 Delta_ex -0.1761248E-02 Delta_ec 0.1051056E-02 Delta_et -0.6717087E-02 Pxc 0.4272262E+01 Qxc -0.1675694E+01 3,-1 93 3 -1 -0.108707 -1.562128 3.048387 Rho 0.1091285E+00 |GRAD(Rho)| 0.5604616E-15 GRAD(Rho)x 0.4739861E-15 GRAD(Rho)y -0.2989281E-15 GRAD(Rho)z -0.9817959E-17 Laplacian 0.4589943E+00 (-1/4)Del**2(Rho)) -0.1147486E+00 Diamond 0.6417369E+00 Metallicity 0.3741416E+01 Ellipticity 0.2822840E-01 Gb(Abramov) 0.1480527E+00 Vb(Abramov) -0.1813569E+00 Hb(Abramov) -0.3330416E-01 Ex_ueg -0.3851552E-01 Ec_ueg -0.5881264E-02 Delta_ex -0.4576879E-01 Delta_ec 0.1275502E-01 Delta_et -0.1614250E+00 Pxc 0.6548851E+01 Qxc -0.3588297E+01 3,-1 94 3 -1 -2.055746 1.395494 0.541649 Rho 0.5039536E-01 |GRAD(Rho)| 0.2297602E-12 GRAD(Rho)x -0.1011955E-12 GRAD(Rho)y 0.1059894E-12 GRAD(Rho)z 0.1769617E-12 Laplacian 0.1894639E+00 (-1/4)Del**2(Rho)) -0.4736598E-01 Diamond 0.9298523E-01 Metallicity 0.2500753E+01 Ellipticity 0.2351747E-01 Gb(Abramov) 0.5131909E-01 Vb(Abramov) -0.5527220E-01 Hb(Abramov) -0.3953113E-02 Ex_ueg -0.1374799E-01 Ec_ueg -0.2436739E-02 Delta_ex -0.1545164E-01 Delta_ec 0.5333260E-02 Delta_et -0.5626307E-01 Pxc 0.5641960E+01 Qxc -0.2897222E+01 3,-1 95 3 -1 1.399198 0.685577 3.035487 Rho 0.1031006E+00 |GRAD(Rho)| 0.2117116E-15 GRAD(Rho)x 0.1496538E-16 GRAD(Rho)y 0.2100506E-15 GRAD(Rho)z -0.2183058E-16 Laplacian 0.4370709E+00 (-1/4)Del**2(Rho)) -0.1092677E+00 Diamond 0.5707958E+00 Metallicity 0.3574071E+01 Ellipticity 0.2644640E-01 Gb(Abramov) 0.1379336E+00 Vb(Abramov) -0.1665995E+00 Hb(Abramov) -0.2866586E-01 Ex_ueg -0.3570535E-01 Ec_ueg -0.5513255E-02 Delta_ex -0.4301010E-01 Delta_ec 0.1230517E-01 Delta_et -0.1540327E+00 Pxc 0.6476274E+01 Qxc -0.3495287E+01 3,-1 96 3 -1 1.021327 2.112009 0.151049 Rho 0.6252265E-01 |GRAD(Rho)| 0.1585948E-15 GRAD(Rho)x -0.1572784E-16 GRAD(Rho)y 0.1514868E-15 GRAD(Rho)z 0.4423460E-16 Laplacian 0.2216191E+00 (-1/4)Del**2(Rho)) -0.5540479E-01 Diamond 0.1492778E+00 Metallicity 0.3062444E+01 Ellipticity 0.1231832E-01 Gb(Abramov) 0.6521553E-01 Vb(Abramov) -0.7502628E-01 Hb(Abramov) -0.9810745E-02 Ex_ueg -0.1832743E-01 Ec_ueg -0.3117954E-02 Delta_ex -0.1921225E-01 Delta_ec 0.6423153E-02 Delta_et -0.7163852E-01 Pxc 0.5878031E+01 Qxc -0.2991093E+01 3,-1 97 3 -1 1.536721 2.035808 3.802329 Rho 0.2393773E+00 |GRAD(Rho)| 0.1034639E-14 GRAD(Rho)x 0.1156844E-15 GRAD(Rho)y -0.4228388E-16 GRAD(Rho)z 0.1027282E-14 Laplacian 0.8868357E+00 (-1/4)Del**2(Rho)) -0.2217089E+00 Diamond 0.3105596E+01 Metallicity 0.7170920E+01 Ellipticity 0.9631022E-02 Gb(Abramov) 0.4127821E+00 Vb(Abramov) -0.6038553E+00 Hb(Abramov) -0.1910732E+00 Ex_ueg -0.1097730E+00 Ec_ueg -0.1439608E-01 Delta_ex -0.1069624E+00 Delta_ec 0.1940485E-01 Delta_et -0.2678816E+00 Pxc 0.7625204E+01 Qxc -0.5512148E+01 3,-1 98 3 -1 1.270680 2.579912 2.421397 Rho 0.2074750E+00 |GRAD(Rho)| 0.2841715E-15 GRAD(Rho)x 0.5296868E-16 GRAD(Rho)y 0.2355429E-15 GRAD(Rho)z -0.1498910E-15 Laplacian 0.7690705E+00 (-1/4)Del**2(Rho)) -0.1922676E+00 Diamond 0.2302811E+01 Metallicity 0.6515132E+01 Ellipticity 0.5411863E-01 Gb(Abramov) 0.3369533E+00 Vb(Abramov) -0.4816389E+00 Hb(Abramov) -0.1446856E+00 Ex_ueg -0.9071366E-01 Ec_ueg -0.1221980E-01 Delta_ex -0.8960886E-01 Delta_ec 0.1794433E-01 Delta_et -0.2474985E+00 Pxc 0.7423497E+01 Qxc -0.4993715E+01 3,-1 99 3 -1 -4.121938 -1.057630 -0.263537 Rho 0.2387285E+00 |GRAD(Rho)| 0.2482788E-14 GRAD(Rho)x 0.2329625E-14 GRAD(Rho)y 0.8148864E-15 GRAD(Rho)z -0.2702645E-15 Laplacian 0.8827575E+00 (-1/4)Del**2(Rho)) -0.2206894E+00 Diamond 0.3091605E+01 Metallicity 0.7171534E+01 Ellipticity 0.3439343E-01 Gb(Abramov) 0.4109065E+00 Vb(Abramov) -0.6011236E+00 Hb(Abramov) -0.1902171E+00 Ex_ueg -0.1093765E+00 Ec_ueg -0.1435126E-01 Delta_ex -0.1064506E+00 Delta_ec 0.1943051E-01 Delta_et -0.2686535E+00 Pxc 0.7621386E+01 Qxc -0.5478530E+01 3,-1 100 3 -1 0.193229 -2.786076 2.564705 Rho 0.8690277E-01 |GRAD(Rho)| 0.1061481E-13 GRAD(Rho)x 0.6769796E-14 GRAD(Rho)y 0.6872046E-14 GRAD(Rho)z 0.4429347E-14 Laplacian 0.3459657E+00 (-1/4)Del**2(Rho)) -0.8649142E-01 Diamond 0.3632337E+00 Metallicity 0.3396014E+01 Ellipticity 0.1885907E-01 Gb(Abramov) 0.1066153E+00 Vb(Abramov) -0.1267392E+00 Hb(Abramov) -0.2012388E-01 Ex_ueg -0.2842911E-01 Ec_ueg -0.4538753E-02 Delta_ex -0.3264239E-01 Delta_ec 0.9946465E-02 Delta_et -0.1200209E+00 Pxc 0.6263638E+01 Qxc -0.3281808E+01 3,-1 101 3 -1 -0.192015 -2.468606 0.546817 Rho 0.5022096E-01 |GRAD(Rho)| 0.1058377E-15 GRAD(Rho)x -0.2795378E-16 GRAD(Rho)y -0.1019417E-15 GRAD(Rho)z -0.5300415E-17 Laplacian 0.1886676E+00 (-1/4)Del**2(Rho)) -0.4716689E-01 Diamond 0.9190448E-01 Metallicity 0.2496842E+01 Ellipticity 0.2221566E-01 Gb(Abramov) 0.5107264E-01 Vb(Abramov) -0.5497838E-01 Hb(Abramov) -0.3905746E-02 Ex_ueg -0.1368459E-01 Ec_ueg -0.2427092E-02 Delta_ex -0.1536222E-01 Delta_ec 0.5291542E-02 Delta_et -0.5576742E-01 Pxc 0.5638267E+01 Qxc -0.2903165E+01 3,-1 102 3 -1 0.307227 1.577756 3.046230 Rho 0.1785778E+00 |GRAD(Rho)| 0.1497922E-08 GRAD(Rho)x -0.1463336E-08 GRAD(Rho)y -0.2762305E-09 GRAD(Rho)z 0.1615985E-09 Laplacian 0.7340566E+00 (-1/4)Del**2(Rho)) -0.1835142E+00 Diamond 0.1828452E+01 Metallicity 0.5316135E+01 Ellipticity 0.2343047E-01 Gb(Abramov) 0.2849405E+00 Vb(Abramov) -0.3863668E+00 Hb(Abramov) -0.1014263E+00 Ex_ueg -0.7427141E-01 Ec_ueg -0.1029737E-01 Delta_ex -0.8227902E-01 Delta_ec 0.1773367E-01 Delta_et -0.2409654E+00 Pxc 0.7212661E+01 Qxc -0.4639707E+01 3,-1 103 3 -1 1.130398 3.216612 0.860830 Rho 0.4765963E-01 |GRAD(Rho)| 0.6492521E-13 GRAD(Rho)x -0.8206867E-14 GRAD(Rho)y 0.5814751E-15 GRAD(Rho)z -0.6440180E-13 Laplacian 0.1850870E+00 (-1/4)Del**2(Rho)) -0.4627176E-01 Diamond 0.8980616E-01 Metallicity 0.2332500E+01 Ellipticity 0.4076706E-01 Gb(Abramov) 0.4883599E-01 Vb(Abramov) -0.5140021E-01 Hb(Abramov) -0.2564225E-02 Ex_ueg -0.1276202E-01 Ec_ueg -0.2285921E-02 Delta_ex -0.1513981E-01 Delta_ec 0.5672691E-02 Delta_et -0.5910867E-01 Pxc 0.5582877E+01 Qxc -0.2668893E+01 3,-1 104 3 -1 2.235303 1.069449 0.569938 Rho 0.4900532E-01 |GRAD(Rho)| 0.1053524E-14 GRAD(Rho)x 0.1046536E-14 GRAD(Rho)y 0.1879327E-16 GRAD(Rho)z 0.1196750E-15 Laplacian 0.1834608E+00 (-1/4)Del**2(Rho)) -0.4586519E-01 Diamond 0.8643562E-01 Metallicity 0.2464953E+01 Ellipticity 0.2550917E-01 Gb(Abramov) 0.4941939E-01 Vb(Abramov) -0.5297358E-01 Hb(Abramov) -0.3554194E-02 Ex_ueg -0.1324472E-01 Ec_ueg -0.2359966E-02 Delta_ex -0.1484524E-01 Delta_ec 0.5146355E-02 Delta_et -0.5389702E-01 Pxc 0.5612250E+01 Qxc -0.2884612E+01 3,-1 105 3 -1 -2.852840 -0.167673 2.438352 Rho 0.1946135E+00 |GRAD(Rho)| 0.1902065E-15 GRAD(Rho)x -0.1736621E-15 GRAD(Rho)y 0.2482823E-16 GRAD(Rho)z 0.7350891E-16 Laplacian 0.7109938E+00 (-1/4)Del**2(Rho)) -0.1777485E+00 Diamond 0.1972485E+01 Metallicity 0.6334351E+01 Ellipticity 0.6030286E-01 Gb(Abramov) 0.3061525E+00 Vb(Abramov) -0.4345565E+00 Hb(Abramov) -0.1284040E+00 Ex_ueg -0.8329435E-01 Ec_ueg -0.1135836E-01 Delta_ex -0.8150852E-01 Delta_ec 0.1689673E-01 Delta_et -0.2318732E+00 Pxc 0.7333309E+01 Qxc -0.4823922E+01 3,-1 106 3 -1 -2.532174 0.312822 3.820078 Rho 0.2304406E+00 |GRAD(Rho)| 0.2636223E-15 GRAD(Rho)x 0.1047339E-15 GRAD(Rho)y -0.8502856E-16 GRAD(Rho)z -0.2264898E-15 Laplacian 0.8318993E+00 (-1/4)Del**2(Rho)) -0.2079748E+00 Diamond 0.2804976E+01 Metallicity 0.7174761E+01 Ellipticity 0.6923709E-02 Gb(Abramov) 0.3873448E+00 Vb(Abramov) -0.5667149E+00 Hb(Abramov) -0.1793700E+00 Ex_ueg -0.1043431E+00 Ec_ueg -0.1378080E-01 Delta_ex -0.9946962E-01 Delta_ec 0.1863051E-01 Delta_et -0.2577879E+00 Pxc 0.7571627E+01 Qxc -0.5339070E+01 3,-1 107 3 -1 -1.824282 0.300219 1.753904 Rho 0.3933309E-01 |GRAD(Rho)| 0.1440557E-16 GRAD(Rho)x -0.1302689E-16 GRAD(Rho)y -0.6149009E-17 GRAD(Rho)z 0.1016440E-18 Laplacian 0.1508723E+00 (-1/4)Del**2(Rho)) -0.3771807E-01 Diamond 0.5414878E-01 Metallicity 0.2077784E+01 Ellipticity 0.9219950E-01 Gb(Abramov) 0.3820705E-01 Vb(Abramov) -0.3869603E-01 Hb(Abramov) -0.4889789E-03 Ex_ueg -0.9879367E-02 Ec_ueg -0.1834341E-02 Delta_ex -0.1163486E-01 Delta_ec 0.4392450E-02 Delta_et -0.4344429E-01 Pxc 0.5385786E+01 Qxc -0.2648832E+01 3,-1 108 3 +1 0.614901 -2.655719 0.134359 Rho 0.3136685E-01 |GRAD(Rho)| 0.4395821E-15 GRAD(Rho)x 0.2421720E-15 GRAD(Rho)y -0.3551371E-15 GRAD(Rho)z -0.9199373E-16 Laplacian 0.1222981E+00 (-1/4)Del**2(Rho)) -0.3057452E-01 Diamond 0.2112185E-01 Metallicity 0.1757836E+01 Ellipticity -0.4878529E+01 Gb(Abramov) 0.2934051E-01 Vb(Abramov) -0.2810650E-01 Hb(Abramov) 0.1234009E-02 Ex_ueg -0.7305998E-02 Ec_ueg -0.1414324E-02 Delta_ex -0.8025330E-02 Delta_ec 0.1968845E-02 Delta_et -0.1835619E-01 Pxc 0.5165717E+01 Qxc -0.4076161E+01 3,+1 109 3 -1 -0.022887 3.106614 -0.122463 Rho 0.1161148E+00 |GRAD(Rho)| 0.1129161E-15 GRAD(Rho)x -0.7857755E-16 GRAD(Rho)y 0.6956004E-16 GRAD(Rho)z 0.4167741E-16 Laplacian 0.4979257E+00 (-1/4)Del**2(Rho)) -0.1244814E+00 Diamond 0.7516869E+00 Metallicity 0.3824676E+01 Ellipticity 0.2556870E-01 Gb(Abramov) 0.1623378E+00 Vb(Abramov) -0.2001942E+00 Hb(Abramov) -0.3785638E-01 Ex_ueg -0.4183777E-01 Ec_ueg -0.6311170E-02 Delta_ex -0.5040355E-01 Delta_ec 0.1368128E-01 Delta_et -0.1752158E+00 Pxc 0.6629163E+01 Qxc -0.3684125E+01 3,-1 110 3 -1 -3.346262 -0.605522 0.870155 Rho 0.5206277E-01 |GRAD(Rho)| 0.9586078E-15 GRAD(Rho)x 0.3504906E-15 GRAD(Rho)y 0.2939817E-15 GRAD(Rho)z 0.8424132E-15 Laplacian 0.1978937E+00 (-1/4)Del**2(Rho)) -0.4947344E-01 Diamond 0.1061823E+00 Metallicity 0.2527706E+01 Ellipticity 0.4433744E-01 Gb(Abramov) 0.5382468E-01 Vb(Abramov) -0.5817591E-01 Hb(Abramov) -0.4351239E-02 Ex_ueg -0.1435781E-01 Ec_ueg -0.2529210E-02 Delta_ex -0.1646407E-01 Delta_ec 0.5909007E-02 Delta_et -0.6297294E-01 Pxc 0.5676796E+01 Qxc -0.2786266E+01 3,-1 111 3 -1 -3.097727 -0.756311 -1.276235 Rho 0.2441373E+00 |GRAD(Rho)| 0.2362180E-13 GRAD(Rho)x 0.6963749E-14 GRAD(Rho)y -0.2027469E-13 GRAD(Rho)z -0.9921317E-14 Laplacian 0.9153182E+00 (-1/4)Del**2(Rho)) -0.2288295E+00 Diamond 0.3285122E+01 Metallicity 0.7179563E+01 Ellipticity 0.1902172E-01 Gb(Abramov) 0.4263691E+00 Vb(Abramov) -0.6239086E+00 Hb(Abramov) -0.1975395E+00 Ex_ueg -0.1126931E+00 Ec_ueg -0.1472558E-01 Delta_ex -0.1109834E+00 Delta_ec 0.1993741E-01 Delta_et -0.2755047E+00 Pxc 0.7652878E+01 Qxc -0.5566593E+01 3,-1 112 3 -1 -2.514731 1.218410 2.588035 Rho 0.7535762E-01 |GRAD(Rho)| 0.1955166E-15 GRAD(Rho)x 0.2336456E-16 GRAD(Rho)y -0.1737180E-15 GRAD(Rho)z 0.8661928E-16 Laplacian 0.2963516E+00 (-1/4)Del**2(Rho)) -0.7408789E-01 Diamond 0.2597903E+00 Metallicity 0.3126208E+01 Ellipticity 0.1899542E-01 Gb(Abramov) 0.8799429E-01 Vb(Abramov) -0.1019007E+00 Hb(Abramov) -0.1390640E-01 Ex_ueg -0.2350830E-01 Ec_ueg -0.3858337E-02 Delta_ex -0.2702393E-01 Delta_ec 0.8685809E-02 Delta_et -0.1014742E+00 Pxc 0.6092859E+01 Qxc -0.3111274E+01 3,-1 113 3 -1 0.173048 -0.606438 0.209640 Rho 0.1200379E+00 |GRAD(Rho)| 0.1370596E-15 GRAD(Rho)x -0.3729964E-16 GRAD(Rho)y 0.2455690E-16 GRAD(Rho)z -0.1295802E-15 Laplacian 0.5784747E+00 (-1/4)Del**2(Rho)) -0.1446187E+00 Diamond 0.1063126E+01 Metallicity 0.3479572E+01 Ellipticity 0.1034290E-01 Gb(Abramov) 0.1802810E+00 Vb(Abramov) -0.2159433E+00 Hb(Abramov) -0.3566229E-01 Ex_ueg -0.4373301E-01 Ec_ueg -0.6554110E-02 Delta_ex -0.6108803E-01 Delta_ec 0.1946522E-01 Delta_et -0.2567549E+00 Pxc 0.6672608E+01 Qxc -0.3138318E+01 3,-1 114 3 -1 0.880607 3.067686 -1.274489 Rho 0.2331369E+00 |GRAD(Rho)| 0.8205409E-14 GRAD(Rho)x -0.4786034E-14 GRAD(Rho)y -0.6526260E-14 GRAD(Rho)z 0.1352976E-14 Laplacian 0.8713037E+00 (-1/4)Del**2(Rho)) -0.2178259E+00 Diamond 0.2968416E+01 Metallicity 0.6984394E+01 Ellipticity 0.1896086E-01 Gb(Abramov) 0.3987809E+00 Vb(Abramov) -0.5797360E+00 Hb(Abramov) -0.1809550E+00 Ex_ueg -0.1059741E+00 Ec_ueg -0.1396598E-01 Delta_ex -0.1044369E+00 Delta_ec 0.1933992E-01 Delta_et -0.2672862E+00 Pxc 0.7588019E+01 Qxc -0.5400068E+01 3,-1 115 3 -1 1.154982 4.082649 -0.279459 Rho 0.2294140E+00 |GRAD(Rho)| 0.9479982E-13 GRAD(Rho)x -0.1782977E-13 GRAD(Rho)y -0.9232263E-13 GRAD(Rho)z -0.1206800E-13 Laplacian 0.8328746E+00 (-1/4)Del**2(Rho)) -0.2082186E+00 Diamond 0.2804916E+01 Metallicity 0.7113229E+01 Ellipticity 0.3218164E-01 Gb(Abramov) 0.3856636E+00 Vb(Abramov) -0.5631085E+00 Hb(Abramov) -0.1774449E+00 Ex_ueg -0.1037238E+00 Ec_ueg -0.1371040E-01 Delta_ex -0.9953689E-01 Delta_ec 0.1879461E-01 Delta_et -0.2604963E+00 Pxc 0.7565333E+01 Qxc -0.5296033E+01 3,-1 116 3 -1 4.405594 1.085770 0.401088 Rho 0.2447753E+00 |GRAD(Rho)| 0.5651017E-13 GRAD(Rho)x 0.3975639E-13 GRAD(Rho)y -0.2606192E-13 GRAD(Rho)z -0.3055494E-13 Laplacian 0.9154356E+00 (-1/4)Del**2(Rho)) -0.2288589E+00 Diamond 0.3281059E+01 Metallicity 0.7209936E+01 Ellipticity 0.3477625E-02 Gb(Abramov) 0.4275823E+00 Vb(Abramov) -0.6263056E+00 Hb(Abramov) -0.1987234E+00 Ex_ueg -0.1130859E+00 Ec_ueg -0.1476984E-01 Delta_ex -0.1109968E+00 Delta_ec 0.1978710E-01 Delta_et -0.2728186E+00 Pxc 0.7656543E+01 Qxc -0.5609551E+01 3,-1 117 3 -1 -1.525233 -0.522963 3.067931 Rho 0.1660232E+00 |GRAD(Rho)| 0.2353885E-15 GRAD(Rho)x 0.2309893E-15 GRAD(Rho)y -0.2762005E-16 GRAD(Rho)z -0.3590064E-16 Laplacian 0.6829342E+00 (-1/4)Del**2(Rho)) -0.1707336E+00 Diamond 0.1545344E+01 Metallicity 0.5060368E+01 Ellipticity 0.2602350E-01 Gb(Abramov) 0.2578182E+00 Vb(Abramov) -0.3449027E+00 Hb(Abramov) -0.8708459E-01 Ex_ueg -0.6739225E-01 Ec_ueg -0.9476997E-02 Delta_ex -0.7504916E-01 Delta_ec 0.1660958E-01 Delta_et -0.2232988E+00 Pxc 0.7111140E+01 Qxc -0.4518425E+01 3,-1 118 3 -1 0.443708 0.464655 0.224698 Rho 0.1204412E+00 |GRAD(Rho)| 0.1943059E-12 GRAD(Rho)x -0.1453029E-12 GRAD(Rho)y -0.9103748E-13 GRAD(Rho)z -0.9140039E-13 Laplacian 0.5810459E+00 (-1/4)Del**2(Rho)) -0.1452615E+00 Diamond 0.1071405E+01 Metallicity 0.3483599E+01 Ellipticity 0.8600005E-02 Gb(Abramov) 0.1811798E+00 Vb(Abramov) -0.2170981E+00 Hb(Abramov) -0.3591829E-01 Ex_ueg -0.4392907E-01 Ec_ueg -0.6579152E-02 Delta_ex -0.6139572E-01 Delta_ec 0.1951961E-01 Delta_et -0.2576314E+00 Pxc 0.6677011E+01 Qxc -0.3145336E+01 3,-1 119 3 -1 1.472818 -3.175886 -0.327434 Rho 0.1155352E+00 |GRAD(Rho)| 0.2047186E-12 GRAD(Rho)x 0.1511613E-12 GRAD(Rho)y 0.1377566E-12 GRAD(Rho)z -0.9114386E-14 Laplacian 0.4493402E+00 (-1/4)Del**2(Rho)) -0.1123350E+00 Diamond 0.6804303E+00 Metallicity 0.4203020E+01 Ellipticity 0.2818198E-01 Gb(Abramov) 0.1535811E+00 Vb(Abramov) -0.1948272E+00 Hb(Abramov) -0.4124606E-01 Ex_ueg -0.4155953E-01 Ec_ueg -0.6275366E-02 Delta_ex -0.4551855E-01 Delta_ec 0.1251570E-01 Delta_et -0.1603780E+00 Pxc 0.6622645E+01 Qxc -0.3636915E+01 3,-1 120 3 -1 2.214343 -2.601025 0.868445 Rho 0.6248962E-01 |GRAD(Rho)| 0.1171964E-15 GRAD(Rho)x 0.4321462E-16 GRAD(Rho)y 0.1746328E-16 GRAD(Rho)z -0.1075291E-15 Laplacian 0.2424704E+00 (-1/4)Del**2(Rho)) -0.6061759E-01 Diamond 0.1650974E+00 Metallicity 0.2796626E+01 Ellipticity 0.1738178E-01 Gb(Abramov) 0.6866584E-01 Vb(Abramov) -0.7671410E-01 Hb(Abramov) -0.8048254E-02 Ex_ueg -0.1831452E-01 Ec_ueg -0.3116073E-02 Delta_ex -0.2107757E-01 Delta_ec 0.7135659E-02 Delta_et -0.7963025E-01 Pxc 0.5877437E+01 Qxc -0.2953836E+01 3,-1 121 3 -1 2.713230 -1.546962 -0.087587 Rho 0.1258489E+00 |GRAD(Rho)| 0.2167696E-12 GRAD(Rho)x -0.8597040E-13 GRAD(Rho)y -0.1928946E-12 GRAD(Rho)z -0.4888621E-13 Laplacian 0.5413346E+00 (-1/4)Del**2(Rho)) -0.1353337E+00 Diamond 0.9117919E+00 Metallicity 0.4023123E+01 Ellipticity 0.2280534E-01 Gb(Abramov) 0.1809664E+00 Vb(Abramov) -0.2265992E+00 Hb(Abramov) -0.4563278E-01 Ex_ueg -0.4657839E-01 Ec_ueg -0.6915935E-02 Delta_ex -0.5600143E-01 Delta_ec 0.1485747E-01 Delta_et -0.1934548E+00 Pxc 0.6734938E+01 Qxc -0.3769245E+01 3,-1 122 3 -1 -2.676426 -1.562458 -0.115716 Rho 0.1252982E+00 |GRAD(Rho)| 0.1933610E-13 GRAD(Rho)x -0.8489520E-14 GRAD(Rho)y 0.1718601E-13 GRAD(Rho)z -0.2540414E-14 Laplacian 0.5402713E+00 (-1/4)Del**2(Rho)) -0.1350678E+00 Diamond 0.9048328E+00 Metallicity 0.4001682E+01 Ellipticity 0.2183898E-01 Gb(Abramov) 0.1801283E+00 Vb(Abramov) -0.2251888E+00 Hb(Abramov) -0.4506047E-01 Ex_ueg -0.4630680E-01 Ec_ueg -0.6881543E-02 Delta_ex -0.5582826E-01 Delta_ec 0.1483476E-01 Delta_et -0.1929965E+00 Pxc 0.6729130E+01 Qxc -0.3763341E+01 3,-1 123 3 -1 2.205923 -2.303439 -1.239267 Rho 0.2423893E+00 |GRAD(Rho)| 0.2994785E-15 GRAD(Rho)x 0.3674090E-16 GRAD(Rho)y -0.6919920E-16 GRAD(Rho)z -0.2890483E-15 Laplacian 0.9235257E+00 (-1/4)Del**2(Rho)) -0.2308814E+00 Diamond 0.3271591E+01 Metallicity 0.7031048E+01 Ellipticity 0.1840668E-01 Gb(Abramov) 0.4244774E+00 Vb(Abramov) -0.6180733E+00 Hb(Abramov) -0.1935959E+00 Ex_ueg -0.1116186E+00 Ec_ueg -0.1460444E-01 Delta_ex -0.1116922E+00 Delta_ec 0.2002414E-01 Delta_et -0.2760399E+00 Pxc 0.7642784E+01 Qxc -0.5577877E+01 3,-1 124 3 -1 3.354284 1.253723 1.460346 Rho 0.2007165E+00 |GRAD(Rho)| 0.4114494E-11 GRAD(Rho)x 0.2332680E-11 GRAD(Rho)y -0.9083962E-12 GRAD(Rho)z -0.3265345E-11 Laplacian 0.7385552E+00 (-1/4)Del**2(Rho)) -0.1846388E+00 Diamond 0.2147775E+01 Metallicity 0.6420007E+01 Ellipticity 0.6038611E-01 Gb(Abramov) 0.3206563E+00 Vb(Abramov) -0.4566737E+00 Hb(Abramov) -0.1360175E+00 Ex_ueg -0.8679525E-01 Ec_ueg -0.1176598E-01 Delta_ex -0.8548077E-01 Delta_ec 0.1766292E-01 Delta_et -0.2439240E+00 Pxc 0.7376796E+01 Qxc -0.4839560E+01 3,-1 125 3 -1 3.173137 1.845376 0.014937 Rho 0.1799668E+00 |GRAD(Rho)| 0.3182949E-12 GRAD(Rho)x 0.1076059E-12 GRAD(Rho)y -0.2496801E-12 GRAD(Rho)z 0.1655067E-12 Laplacian 0.6789724E+00 (-1/4)Del**2(Rho)) -0.1697431E+00 Diamond 0.1733828E+01 Metallicity 0.5822129E+01 Ellipticity 0.6094007E-01 Gb(Abramov) 0.2778731E+00 Vb(Abramov) -0.3860031E+00 Hb(Abramov) -0.1081300E+00 Ex_ueg -0.7504268E-01 Ec_ueg -0.1038869E-01 Delta_ex -0.7646253E-01 Delta_ec 0.1674297E-01 Delta_et -0.2288076E+00 Pxc 0.7223497E+01 Qxc -0.4566844E+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 58 101 57 56 82 55 77 96 114 109 115 76 103 107 106 117 90 105 112 83 121 123 120 119 97 75 95 102 74 98 45 94 89 42 43 52 111 122 88 110 99 86 85 65 93 84 100 104 87 116 124 125 113 48 92 66 58 118 61 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 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 2.389620 1.864273 1.809505 1.861020 1.734393 1.745599 2.284511 1.727186 1.981964 1.734920 2.048221 2.379649 2.472758 1.732578 1.846784 2.046819 1.801789 2.174473 2.277597 1.972725 1.739178 2.284633 2.025150 1.744613 2.389641 2.059230 1.844051 2.131440 1.802725 1.736486 2.387156 1.863443 1.868115 1.802204 2.240678 1.736681 1.974461 2.012331 2.360505 1.746356 2.419035 1.741369 1.837722 2.037329 1.817386 2.136813 2.400486 1.863951 1.735390 1.811719 1.853781 1.710226 3.143838 3.060739 3.091590 1.559125 1.709241 1.708059 2.390326 1.864447 1.809789 1.861436 1.734403 1.745627 2.285133 1.727214 1.982335 1.734971 2.049201 2.380184 2.473173 1.732607 1.847299 2.047316 1.802286 2.175594 2.278063 1.972952 1.739181 2.285129 2.025956 1.744625 2.390233 2.059453 1.844479 2.132328 1.803017 1.736497 2.387879 1.863637 1.868514 1.802466 2.240927 1.736691 1.974703 2.013239 2.361000 1.746391 2.419485 1.741380 1.838123 2.037561 1.817798 2.137751 2.401238 1.864111 1.735395 1.812018 1.854152 1.710306 3.247493 3.109646 3.143411 1.559126 1.709328 1.708111 27 22 23 24 21 22 27 21 25 21 25 27 29 25 22 27 23 25 27 23 20 27 25 24 27 25 23 27 23 23 27 22 23 23 25 21 23 25 27 22 27 21 24 24 23 26 27 22 20 23 22 22 35 33 33 20 21 22 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 Mo Mo W 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 2.5181 -0.7840 2.2324 2.2978 2.3902 2.4402 2.4996 -0.7967 -0.7715 2.3743 2.4498 2.5075 -1.1726 -0.9692 -1.1644 -1.1694 -0.7458 -1.0012 -0.7875 -0.9592 -0.7127 -0.9253 -0.6628 -1.0007 -0.9732 -0.6945 -0.9475 -0.7453 -0.9266 -0.7695 -0.9275 -0.9796 -0.9214 -0.9477 -0.8482 1.9266 -0.7837 -0.9032 -0.9752 -0.9039 -0.7666 2.0806 1.9652 2.0179 1.9878 2.1323 2.1035 2.0791 1.9641 1.9700 2.1384 2.1041 2.0823 1.9015 1.9070 1.9044 1.9029 1.9668 1.9274 1.9656 1.9374 1.9772 1.9425 1.9797 1.9279 1.9309 1.9781 1.9368 1.9658 1.9519 1.9708 1.9553 1.9475 1.9556 1.9480 1.9627 2.3668 1.9652 1.9563 1.9472 1.9558 1.9709 6.0882 4.7840 6.0948 6.0767 6.1047 6.0912 6.0969 4.7979 4.7647 6.1097 6.0898 6.0934 5.2426 5.0348 5.2317 5.2377 4.7424 5.0438 4.7865 4.9900 4.7026 4.9535 4.6484 5.0429 5.0143 4.6834 4.9808 4.7432 4.9428 4.7619 4.9341 4.9959 4.9275 4.9655 4.8558 7.1144 4.7837 4.9101 4.9918 4.9163 4.7587 3.2853 0.0348 3.6549 3.6377 3.3451 3.3362 3.2966 0.0348 0.0367 3.3500 3.3275 3.2888 0.0285 0.0273 0.0283 0.0288 0.0366 0.0301 0.0354 0.0318 0.0329 0.0293 0.0347 0.0299 0.0281 0.0329 0.0299 0.0363 0.0319 0.0369 0.0381 0.0363 0.0383 0.0341 0.0296 0.5922 0.0347 0.0367 0.0362 0.0317 0.0370 14.0279 0.0000 0.0000 0.0000 14.0278 14.0289 14.0278 0.0000 0.0000 14.0276 14.0289 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 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 Mo Mo W 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 2.464466 -0.822949 3.130135 3.152661 2.477355 2.482606 2.458528 -0.833024 -0.800484 2.474795 2.484077 2.460986 -1.072081 -1.043539 -1.126482 -1.103703 -0.804471 -0.968513 -0.821582 -0.951209 -0.983125 -1.097395 -0.953498 -0.968448 -1.078992 -0.965456 -1.049597 -0.807316 -0.940238 -0.797787 -0.899943 -0.935285 -0.895063 -1.026837 -1.073257 1.719100 -0.822308 -0.963124 -0.931866 -0.972201 -0.794935 1.936067 -0.716751 2.343327 2.348171 1.947918 1.931830 1.939011 -0.719926 -0.674080 1.951894 1.936637 1.934627 -0.769229 -1.000766 -0.842495 -0.819313 -0.698487 -0.710046 -0.707083 -0.719415 -0.749139 -0.837164 -0.727949 -0.711929 -0.819300 -0.742520 -0.814872 -0.703954 -0.789089 -0.672329 -0.743418 -0.752140 -0.736108 -0.831865 -0.868989 1.374599 -0.709265 -0.801606 -0.751975 -0.829547 -0.673331 2.029725 -0.695022 2.433069 2.420055 2.028398 2.011323 2.028219 -0.693244 -0.654817 2.028197 2.014526 2.023712 -0.809918 -0.984707 -0.849984 -0.847057 -0.701998 -0.813827 -0.674703 -0.808615 -0.718053 -0.921536 -0.732402 -0.814067 -0.922599 -0.727068 -0.898147 -0.708120 -0.829246 -0.652336 -0.763857 -0.807975 -0.748195 -0.888158 -0.906317 1.367815 -0.682668 -0.816610 -0.797959 -0.859150 -0.656684 -0.52724775 0.78522450 -15.67885526 15.70735720 -13.56520927 3.21865578 -4.61976672 -6.47611396 -4.55301462 20.04132323 -297.4813 319.4224 -58.2937 -302.8083 -20.4349 -359.5958 Apr25-2024 07:12:20 Nodes: 1 Procs: 1 Apr25-2024 07:12:21 Nodes: 1 Procs: 1 0 Apr25-2024 07:12:21 Nodes: 1 Procs: 1 Apr25-2024 07:12:22 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr25-2024 07:12:22 Nodes: 1 Procs: 1 Apr25-2024 07:12:23 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr25-2024 07:12:23 Nodes: 1 Procs: 1 Apr25-2024 07:12:24 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr25-2024 07:12:26 Nodes: 1 Procs: 28 *** (NO TITLE) *** -4 -12.56866100 -12.96436524 -12.85713035 -13.12299955 -13.15433250 -13.17411320 -13.18341211 -13.19966502 -13.20388514 -13.20935749 -13.21067610 -13.21139436 -13.21183968 -13.21326195 -13.21344679 -13.21391087 -13.21401593 -13.21422045 -13.21444783 -13.21459861 -13.21468364 -13.21474177 -13.21476792 -13.21478948 -13.21482684 -13.21486011 -13.21487922 -13.21490180 GEOMETRY CONVERGED