ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Jan28-2021 13:08:56 Niobium (TZP, 3d frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.74 0.02 0.83 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 4.000 0.000 0.000 -58.387 -4.007 0.717 9.945 67.810 -34.613 -0.700 15.214 100.731 -3.028 2.850 24.886 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 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -58.3867 -34.6130 -4.0068 -3.0277 -0.6997 0.7169 2.8504 9.9454 15.2144 24.8857 67.8102 100.7305 1 Nb 0.0000 3.0000 6.0000 4.0000 0.0000 Jan28-2021 13:08:56 Nodes: 1 Procs: 1 Jan28-2021 13:08:57 Nodes: 1 Procs: 1 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Jan28-2021 13:08:58 Niobium (TZP, 3d frozen) kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2216 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.43 0.02 0.48 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 Jan28-2021 13:08:56 Nodes: 1 Procs: 1 Jan28-2021 13:08:57 Nodes: 1 Procs: 1 0 Jan28-2021 13:08:58 Nodes: 1 Procs: 1 Jan28-2021 13:08:58 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Jan28-2021 13:09:00 Niobium (TZP, 3d frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP 1377.0469999999993 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PW92 == Not Default == Restricted Restricted Point Charge Nuclei Frozen Orbital(s) 3 1 1.93000 78.39000 conjugate-gradient 1000 1.0E-08 0.00000 t21.O ADF 2019 Jan28-2021 13:08:58 1 1 Oxygen TZP 1s t21.Nb ADF 2019 Jan28-2021 13:08:57 1 1 Niobium TZP 3d 1 1 -12.28629816 0.41929744 0.00100000 F 0.14868339 0.00066667 F 0.41929744 0.14868339 0.21588617 0.01000000 F 0.06670603 0.00666667 F Cartesian 1377.0469999999993 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0.3192615E+03 3,-3 7 3 -3 7.513097 1.901145 9.813362 Rho 0.3192722E+03 3,-3 8 3 -3 3.680816 3.721185 9.907869 Rho 0.3188405E+03 3,-3 9 3 -3 1.932647 5.026492 8.217615 Rho 0.3188926E+03 3,-3 10 3 -3 5.380005 2.395840 11.785965 Rho 0.3189996E+03 3,-3 11 3 -3 7.074361 7.150188 8.927912 Rho 0.3189987E+03 3,-3 12 3 -3 6.115841 9.934731 9.538931 Rho 0.3192610E+03 3,-3 13 3 -3 2.523635 6.163626 10.462983 Rho 0.3188942E+03 3,-3 14 3 -3 4.716384 1.137502 9.290514 Rho 0.3189985E+03 3,-3 15 3 -3 2.992617 2.368261 7.525674 Rho 0.3190749E+03 3,-3 16 3 -3 -0.341519 5.013052 10.313104 Rho 0.3192717E+03 3,-3 17 3 -3 1.098119 2.567903 9.519078 Rho 0.3189986E+03 3,-3 18 3 -3 2.821636 1.313810 11.355863 Rho 0.3189990E+03 3,-3 19 3 -3 2.055135 -0.216847 8.907837 Rho 0.3192611E+03 3,-3 20 3 -3 0.659516 7.815636 8.631949 Rho 0.3192721E+03 3,-3 21 3 -3 4.490820 5.997369 8.538501 Rho 0.3188405E+03 3,-3 22 3 -3 5.648841 3.554161 7.983824 Rho 0.3188941E+03 3,-3 23 3 -3 3.455528 8.580085 9.155755 Rho 0.3189985E+03 3,-3 24 3 -3 4.290170 4.852080 12.426058 Rho 0.3190730E+03 3,-3 25 3 -3 1.761130 3.830258 12.007468 Rho 0.3189979E+03 3,-3 26 3 -3 3.423869 2.399910 14.068513 Rho 0.3192615E+03 3,-3 27 3 -3 6.239726 4.691104 10.228808 Rho 0.3188925E+03 3,-3 28 3 -3 2.793326 7.321925 6.659605 Rho 0.3189998E+03 3,-3 29 3 -3 4.665533 6.834924 6.088593 Rho 0.1107180E+06 3,-3 30 3 -3 3.692466 4.095904 7.720705 Rho 0.1107181E+06 3,-3 31 3 -3 5.871059 2.580486 9.909151 Rho 0.1107179E+06 3,-3 32 3 -3 5.459374 8.349888 9.066163 Rho 0.1107180E+06 3,-3 33 3 -3 2.301657 7.136442 8.535788 Rho 0.1107179E+06 3,-3 34 3 -3 4.479904 5.621624 10.726028 Rho 0.1107181E+06 3,-3 35 3 -3 1.319605 4.386268 10.190409 Rho 0.1107179E+06 3,-3 36 3 -3 2.712005 1.367871 9.380407 Rho 0.1107180E+06 3,-3 37 3 -3 6.853702 5.331919 8.257645 Rho 0.1107179E+06 3,-3 38 3 -3 3.508564 2.881907 12.358046 Rho 0.1107180E+06 3,-3 39 3 -1 0.437788 4.719111 10.255491 Rho 0.2047466E+00 |GRAD(Rho)| 0.4096476E-15 GRAD(Rho)x 0.2946862E-15 GRAD(Rho)y -0.1335195E-15 GRAD(Rho)z -0.2512842E-15 Laplacian 0.7509951E+00 (-1/4)Del**2(Rho)) -0.1877488E+00 Diamond 0.2180413E+01 Metallicity 0.6526352E+01 Ellipticity 0.4958951E-02 Gb(Abramov) 0.3293850E+00 Vb(Abramov) -0.4710212E+00 Hb(Abramov) -0.1416362E+00 Ex_ueg -0.8912659E-01 Ec_ueg -0.1203629E-01 Delta_ex -0.8699118E-01 Delta_ec 0.1720172E-01 Delta_et -0.2356496E+00 Pxc 0.7404824E+01 Qxc -0.5057121E+01 3,-1 40 3 -1 2.363221 0.526376 9.129584 Rho 0.2053382E+00 |GRAD(Rho)| 0.5780933E-15 GRAD(Rho)x 0.1733097E-15 GRAD(Rho)y 0.3133344E-15 GRAD(Rho)z -0.4538470E-15 Laplacian 0.7336473E+00 (-1/4)Del**2(Rho)) -0.1834118E+00 Diamond 0.2151536E+01 Metallicity 0.6712880E+01 Ellipticity 0.1505895E-02 Gb(Abramov) 0.3274781E+00 Vb(Abramov) -0.4715445E+00 Hb(Abramov) -0.1440663E+00 Ex_ueg -0.8947015E-01 Ec_ueg -0.1207605E-01 Delta_ex -0.8513702E-01 Delta_ec 0.1695572E-01 Delta_et -0.2329265E+00 Pxc 0.7408894E+01 Qxc -0.5021139E+01 3,-1 41 3 -1 2.774766 1.352595 10.418107 Rho 0.1229027E+00 |GRAD(Rho)| 0.2033840E-11 GRAD(Rho)x 0.9942703E-13 GRAD(Rho)y -0.1884054E-13 GRAD(Rho)z 0.2031321E-11 Laplacian 0.4876949E+00 (-1/4)Del**2(Rho)) -0.1219237E+00 Diamond 0.7828179E+00 Metallicity 0.4292732E+01 Ellipticity 0.3047467E-02 Gb(Abramov) 0.1685135E+00 Vb(Abramov) -0.2151032E+00 Hb(Abramov) -0.4658974E-01 Ex_ueg -0.4513015E-01 Ec_ueg -0.6732197E-02 Delta_ex -0.4996686E-01 Delta_ec 0.1309804E-01 Delta_et -0.1692409E+00 Pxc 0.6703629E+01 Qxc -0.3814836E+01 3,-1 42 3 +1 3.110379 5.821339 8.391335 Rho 0.2320258E-01 |GRAD(Rho)| 0.3101748E-16 GRAD(Rho)x 0.2840191E-16 GRAD(Rho)y 0.1141393E-16 GRAD(Rho)z -0.5013710E-17 Laplacian 0.7781185E-01 (-1/4)Del**2(Rho)) -0.1945296E-01 Diamond 0.6273703E-02 Metallicity 0.1671583E+01 Ellipticity -0.1859368E+01 Gb(Abramov) 0.1838818E-01 Vb(Abramov) -0.1732340E-01 Hb(Abramov) 0.1064780E-02 Ex_ueg -0.4887651E-02 Ec_ueg -0.9986497E-03 Delta_ex -0.4395107E-02 Delta_ec 0.6970984E-03 Delta_et -0.6217591E-02 Pxc 0.4894259E+01 Qxc -0.6304858E+01 3,+1 43 3 +3 3.182712 5.215861 9.280448 Rho 0.1287904E-01 |GRAD(Rho)| 0.4348834E-16 GRAD(Rho)x -0.3844610E-16 GRAD(Rho)y 0.2464047E-17 GRAD(Rho)z -0.2017576E-16 Laplacian 0.4898071E-01 (-1/4)Del**2(Rho)) -0.1224518E-01 Diamond 0.8328338E-03 Metallicity 0.9955437E+00 Ellipticity -0.2792976E+00 Gb(Abramov) 0.1019522E-01 Vb(Abramov) -0.8145263E-02 Hb(Abramov) 0.2049958E-02 Ex_ueg -0.2229613E-02 Ec_ueg -0.5002990E-03 Delta_ex -0.2103359E-02 Delta_ec 0.1140634E-04 Delta_et -0.5479967E-03 Pxc 0.4456562E+01 Qxc -0.1844027E+03 3,+3 44 3 +1 2.817724 4.786315 10.195176 Rho 0.2316207E-01 |GRAD(Rho)| 0.1386524E-13 GRAD(Rho)x -0.1349812E-13 GRAD(Rho)y -0.3124359E-14 GRAD(Rho)z 0.5330847E-15 Laplacian 0.7746170E-01 (-1/4)Del**2(Rho)) -0.1936543E-01 Diamond 0.6203994E-02 Metallicity 0.1674256E+01 Ellipticity -0.1853818E+01 Gb(Abramov) 0.1831406E-01 Vb(Abramov) -0.1726270E-01 Hb(Abramov) 0.1051363E-02 Ex_ueg -0.4876275E-02 Ec_ueg -0.9966299E-03 Delta_ex -0.4369978E-02 Delta_ec 0.6883224E-03 Delta_et -0.6140465E-02 Pxc 0.4892765E+01 Qxc -0.6348738E+01 3,+1 45 3 +1 2.868415 3.652396 11.060108 Rho 0.2040708E-01 |GRAD(Rho)| 0.1382243E-13 GRAD(Rho)x 0.2666880E-14 GRAD(Rho)y -0.6296258E-14 GRAD(Rho)z 0.1201268E-13 Laplacian 0.6598743E-01 (-1/4)Del**2(Rho)) -0.1649686E-01 Diamond 0.5251077E-02 Metallicity 0.1591427E+01 Ellipticity -0.2554508E+01 Gb(Abramov) 0.1537350E-01 Vb(Abramov) -0.1425014E-01 Hb(Abramov) 0.1123361E-02 Ex_ueg -0.4118695E-02 Ec_ueg -0.8603712E-03 Delta_ex -0.3707120E-02 Delta_ec 0.7951908E-03 Delta_et -0.6791317E-02 Pxc 0.4787114E+01 Qxc -0.4661925E+01 3,+1 46 3 +1 5.668974 6.752473 8.746405 Rho 0.2025095E-01 |GRAD(Rho)| 0.5052268E-14 GRAD(Rho)x 0.2853658E-15 GRAD(Rho)y 0.4974006E-14 GRAD(Rho)z 0.8385948E-15 Laplacian 0.6516306E-01 (-1/4)Del**2(Rho)) -0.1629077E-01 Diamond 0.5116167E-02 Metallicity 0.1591062E+01 Ellipticity -0.2545365E+01 Gb(Abramov) 0.1518045E-01 Vb(Abramov) -0.1407013E-01 Hb(Abramov) 0.1110318E-02 Ex_ueg -0.4076732E-02 Ec_ueg -0.8527155E-03 Delta_ex -0.3650965E-02 Delta_ec 0.7815368E-03 Delta_et -0.6665324E-02 Pxc 0.4780881E+01 Qxc -0.4671521E+01 3,+1 47 3 -1 3.456947 5.898220 10.577363 Rho 0.1062026E+00 |GRAD(Rho)| 0.6789571E-12 GRAD(Rho)x -0.6490907E-12 GRAD(Rho)y 0.1751120E-12 GRAD(Rho)z -0.9486733E-13 Laplacian 0.4103124E+00 (-1/4)Del**2(Rho)) -0.1025781E+00 Diamond 0.5502374E+00 Metallicity 0.3999972E+01 Ellipticity 0.1667695E-01 Gb(Abramov) 0.1367703E+00 Vb(Abramov) -0.1709625E+00 Hb(Abramov) -0.3419222E-01 Ex_ueg -0.3714484E-01 Ec_ueg -0.5702290E-02 Delta_ex -0.4057658E-01 Delta_ec 0.1133214E-01 Delta_et -0.1424856E+00 Pxc 0.6514021E+01 Qxc -0.3580664E+01 3,-1 48 3 +1 4.186808 7.343929 8.840149 Rho 0.2033823E-01 |GRAD(Rho)| 0.1220400E-14 GRAD(Rho)x -0.1015863E-14 GRAD(Rho)y -0.6455817E-15 GRAD(Rho)z 0.2015498E-15 Laplacian 0.6565727E-01 (-1/4)Del**2(Rho)) -0.1641432E-01 Diamond 0.5168286E-02 Metallicity 0.1590446E+01 Ellipticity -0.2512299E+01 Gb(Abramov) 0.1529389E-01 Vb(Abramov) -0.1417347E-01 Hb(Abramov) 0.1120425E-02 Ex_ueg -0.4100177E-02 Ec_ueg -0.8569944E-03 Delta_ex -0.3680534E-02 Delta_ec 0.7830065E-03 Delta_et -0.6686466E-02 Pxc 0.4784369E+01 Qxc -0.4700515E+01 3,+1 49 3 +1 3.347168 6.280977 9.296289 Rho 0.2312931E-01 |GRAD(Rho)| 0.4485240E-16 GRAD(Rho)x 0.3546796E-16 GRAD(Rho)y 0.9018717E-17 GRAD(Rho)z -0.2593114E-16 Laplacian 0.7744010E-01 (-1/4)Del**2(Rho)) -0.1936003E-01 Diamond 0.6188526E-02 Metallicity 0.1670777E+01 Ellipticity -0.1849283E+01 Gb(Abramov) 0.1829773E-01 Vb(Abramov) -0.1723544E-01 Hb(Abramov) 0.1062295E-02 Ex_ueg -0.4867082E-02 Ec_ueg -0.9949970E-03 Delta_ex -0.4366804E-02 Delta_ec 0.6878078E-03 Delta_et -0.6134539E-02 Pxc 0.4891555E+01 Qxc -0.6348873E+01 3,+1 50 3 +3 4.126246 2.108412 10.609426 Rho 0.1107972E-01 |GRAD(Rho)| 0.1011365E-15 GRAD(Rho)x -0.8458934E-17 GRAD(Rho)y 0.7226780E-16 GRAD(Rho)z -0.7024525E-16 Laplacian 0.3724416E-01 (-1/4)Del**2(Rho)) -0.9311040E-02 Diamond 0.5714554E-03 Metallicity 0.1018832E+01 Ellipticity -0.7324674E+00 Gb(Abramov) 0.7788425E-02 Vb(Abramov) -0.6265810E-02 Hb(Abramov) 0.1522615E-02 Ex_ueg -0.1824274E-02 Ec_ueg -0.4172540E-03 Delta_ex -0.1546396E-02 Delta_ec 0.4366518E-04 Delta_et -0.6727224E-03 Pxc 0.4372094E+01 Qxc -0.3541485E+02 3,+3 51 3 +1 2.581052 4.327558 9.287674 Rho 0.2314413E-01 |GRAD(Rho)| 0.2738668E-16 GRAD(Rho)x -0.2132637E-17 GRAD(Rho)y 0.2519725E-16 GRAD(Rho)z -0.1051575E-16 Laplacian 0.7733114E-01 (-1/4)Del**2(Rho)) -0.1933278E-01 Diamond 0.6210078E-02 Metallicity 0.1674918E+01 Ellipticity -0.1864466E+01 Gb(Abramov) 0.1828533E-01 Vb(Abramov) -0.1723787E-01 Hb(Abramov) 0.1047457E-02 Ex_ueg -0.4871240E-02 Ec_ueg -0.9957356E-03 Delta_ex -0.4364439E-02 Delta_ec 0.6921557E-03 Delta_et -0.6171120E-02 Pxc 0.4892102E+01 Qxc -0.6305574E+01 3,+1 52 3 -1 2.537241 4.041023 10.045483 Rho 0.4073809E-01 |GRAD(Rho)| 0.1417668E-15 GRAD(Rho)x -0.1280256E-15 GRAD(Rho)y 0.4679476E-16 GRAD(Rho)z -0.3895531E-16 Laplacian 0.1612953E+00 (-1/4)Del**2(Rho)) -0.4032382E-01 Diamond 0.6199571E-01 Metallicity 0.2060595E+01 Ellipticity 0.8131302E-02 Gb(Abramov) 0.4073105E-01 Vb(Abramov) -0.4113829E-01 Hb(Abramov) -0.4072350E-03 Ex_ueg -0.1035267E-01 Ec_ueg -0.1909700E-02 Delta_ex -0.1262008E-01 Delta_ec 0.4823784E-02 Delta_et -0.4817807E-01 Pxc 0.5421101E+01 Qxc -0.2616220E+01 3,-1 53 3 +1 2.136764 2.708699 10.825704 Rho 0.1118457E-01 |GRAD(Rho)| 0.2024312E-16 GRAD(Rho)x 0.2354802E-17 GRAD(Rho)y -0.1671980E-16 GRAD(Rho)z -0.1116633E-16 Laplacian 0.4052232E-01 (-1/4)Del**2(Rho)) -0.1013058E-01 Diamond 0.9638815E-03 Metallicity 0.9512269E+00 Ellipticity -0.1150981E+01 Gb(Abramov) 0.8359800E-02 Vb(Abramov) -0.6589020E-02 Hb(Abramov) 0.1770780E-02 Ex_ueg -0.1847328E-02 Ec_ueg -0.4220578E-03 Delta_ex -0.1793267E-02 Delta_ec 0.2366514E-03 Delta_et -0.1974450E-02 Pxc 0.4376954E+01 Qxc -0.7577675E+01 3,+1 54 3 -1 2.778305 4.586808 7.991316 Rho 0.1049681E+00 |GRAD(Rho)| 0.5835161E-14 GRAD(Rho)x -0.3007211E-14 GRAD(Rho)y -0.3387522E-15 GRAD(Rho)z 0.4989092E-14 Laplacian 0.4055817E+00 (-1/4)Del**2(Rho)) -0.1013954E+00 Diamond 0.5361413E+00 Metallicity 0.3968534E+01 Ellipticity 0.1689744E-01 Gb(Abramov) 0.1346622E+00 Vb(Abramov) -0.1679289E+00 Hb(Abramov) -0.3326673E-01 Ex_ueg -0.3657026E-01 Ec_ueg -0.5626970E-02 Delta_ex -0.3999673E-01 Delta_ec 0.1122678E-01 Delta_et -0.1408385E+00 Pxc 0.6499102E+01 Qxc -0.3562618E+01 3,-1 55 3 -1 4.407069 8.456167 9.110283 Rho 0.1117709E+00 |GRAD(Rho)| 0.1364536E-11 GRAD(Rho)x 0.2371648E-12 GRAD(Rho)y 0.6283688E-12 GRAD(Rho)z -0.1187797E-11 Laplacian 0.4430133E+00 (-1/4)Del**2(Rho)) -0.1107533E+00 Diamond 0.6338270E+00 Metallicity 0.4034080E+01 Ellipticity 0.2503551E-01 Gb(Abramov) 0.1483002E+00 Vb(Abramov) -0.1858470E+00 Hb(Abramov) -0.3754684E-01 Ex_ueg -0.3976401E-01 Ec_ueg -0.6043449E-02 Delta_ex -0.4437023E-01 Delta_ec 0.1214792E-01 Delta_et -0.1542968E+00 Pxc 0.6579688E+01 Qxc -0.3652495E+01 3,-1 56 3 +1 5.355176 4.932217 8.251874 Rho 0.2311006E-01 |GRAD(Rho)| 0.5774511E-12 GRAD(Rho)x -0.4898217E-12 GRAD(Rho)y -0.2622462E-12 GRAD(Rho)z -0.1573260E-12 Laplacian 0.7726397E-01 (-1/4)Del**2(Rho)) -0.1931599E-01 Diamond 0.6164721E-02 Metallicity 0.1672263E+01 Ellipticity -0.1851049E+01 Gb(Abramov) 0.1826090E-01 Vb(Abramov) -0.1720580E-01 Hb(Abramov) 0.1055096E-02 Ex_ueg -0.4861680E-02 Ec_ueg -0.9940373E-03 Delta_ex -0.4355523E-02 Delta_ec 0.6856931E-03 Delta_et -0.6115090E-02 Pxc 0.4890843E+01 Qxc -0.6352000E+01 3,+1 57 3 +3 4.989469 4.502536 9.165880 Rho 0.1287374E-01 |GRAD(Rho)| 0.1232310E-16 GRAD(Rho)x 0.1990702E-17 GRAD(Rho)y -0.5861961E-17 GRAD(Rho)z -0.1065520E-16 Laplacian 0.4894231E-01 (-1/4)Del**2(Rho)) -0.1223558E-01 Diamond 0.8317762E-03 Metallicity 0.9956427E+00 Ellipticity -0.2809130E+00 Gb(Abramov) 0.1018743E-01 Vb(Abramov) -0.8139280E-02 Hb(Abramov) 0.2048149E-02 Ex_ueg -0.2228392E-02 Ec_ueg -0.5000529E-03 Delta_ex -0.2101465E-02 Delta_ec 0.1143792E-04 Delta_et -0.5479514E-03 Pxc 0.4456313E+01 Qxc -0.1837279E+03 3,+3 58 3 -1 5.394077 5.130792 10.455227 Rho 0.1049480E+00 |GRAD(Rho)| 0.4571505E-15 GRAD(Rho)x -0.3829267E-15 GRAD(Rho)y 0.2392834E-15 GRAD(Rho)z -0.7139471E-16 Laplacian 0.4055794E+00 (-1/4)Del**2(Rho)) -0.1013949E+00 Diamond 0.5360054E+00 Metallicity 0.3967291E+01 Ellipticity 0.1696141E-01 Gb(Abramov) 0.1346404E+00 Vb(Abramov) -0.1678859E+00 Hb(Abramov) -0.3324553E-01 Ex_ueg -0.3656092E-01 Ec_ueg -0.5625745E-02 Delta_ex -0.3999456E-01 Delta_ec 0.1122693E-01 Delta_et -0.1408349E+00 Pxc 0.6498858E+01 Qxc -0.3562376E+01 3,-1 59 3 -1 6.742836 2.219963 9.858189 Rho 0.2047838E+00 |GRAD(Rho)| 0.6102797E-14 GRAD(Rho)x -0.5491484E-14 GRAD(Rho)y 0.2288697E-14 GRAD(Rho)z -0.1360003E-14 Laplacian 0.7511863E+00 (-1/4)Del**2(Rho)) -0.1877966E+00 Diamond 0.2181386E+01 Metallicity 0.6526666E+01 Ellipticity 0.5091610E-02 Gb(Abramov) 0.3294786E+00 Vb(Abramov) -0.4711607E+00 Hb(Abramov) -0.1416821E+00 Ex_ueg -0.8914817E-01 Ec_ueg -0.1203879E-01 Delta_ex -0.8701700E-01 Delta_ec 0.1720455E-01 Delta_et -0.2356889E+00 Pxc 0.7405080E+01 Qxc -0.5057791E+01 3,-1 60 3 -1 2.597084 3.382610 12.160611 Rho 0.1118355E+00 |GRAD(Rho)| 0.3011027E-15 GRAD(Rho)x 0.2964480E-15 GRAD(Rho)y 0.4743385E-16 GRAD(Rho)z 0.2305285E-16 Laplacian 0.4432306E+00 (-1/4)Del**2(Rho)) -0.1108076E+00 Diamond 0.6344945E+00 Metallicity 0.4035984E+01 Ellipticity 0.2464042E-01 Gb(Abramov) 0.1484081E+00 Vb(Abramov) -0.1860085E+00 Hb(Abramov) -0.3760043E-01 Ex_ueg -0.3979463E-01 Ec_ueg -0.6047418E-02 Delta_ex -0.4439680E-01 Delta_ec 0.1215007E-01 Delta_et -0.1543373E+00 Pxc 0.6580434E+01 Qxc -0.3654037E+01 3,-1 61 3 +1 3.985177 2.374250 9.606114 Rho 0.2030290E-01 |GRAD(Rho)| 0.5614018E-15 GRAD(Rho)x 0.6901579E-16 GRAD(Rho)y -0.3555336E-15 GRAD(Rho)z 0.4289577E-15 Laplacian 0.6551646E-01 (-1/4)Del**2(Rho)) -0.1637911E-01 Diamond 0.5146493E-02 Metallicity 0.1589252E+01 Ellipticity -0.2513769E+01 Gb(Abramov) 0.1525783E-01 Vb(Abramov) -0.1413655E-01 Hb(Abramov) 0.1121282E-02 Ex_ueg -0.4090682E-02 Ec_ueg -0.8552619E-03 Delta_ex -0.3671116E-02 Delta_ec 0.7817594E-03 Delta_et -0.6673047E-02 Pxc 0.4782958E+01 Qxc -0.4695967E+01 3,+1 62 3 -1 1.874605 2.008676 9.455492 Rho 0.1126080E+00 |GRAD(Rho)| 0.1834003E-13 GRAD(Rho)x -0.1072707E-13 GRAD(Rho)y -0.1029518E-14 GRAD(Rho)z 0.1484004E-13 Laplacian 0.4465036E+00 (-1/4)Del**2(Rho)) -0.1116259E+00 Diamond 0.6445318E+00 Metallicity 0.4052630E+01 Ellipticity 0.2425586E-01 Gb(Abramov) 0.1498137E+00 Vb(Abramov) -0.1880015E+00 Hb(Abramov) -0.3818779E-01 Ex_ueg -0.4016158E-01 Ec_ueg -0.6094935E-02 Delta_ex -0.4479784E-01 Delta_ec 0.1222146E-01 Delta_et -0.1554433E+00 Pxc 0.6589338E+01 Qxc -0.3665506E+01 3,-1 63 3 -1 5.252738 1.830135 9.583420 Rho 0.1327012E+00 |GRAD(Rho)| 0.8522053E-15 GRAD(Rho)x 0.3348829E-16 GRAD(Rho)y 0.8512342E-15 GRAD(Rho)z 0.2307995E-16 Laplacian 0.5229734E+00 (-1/4)Del**2(Rho)) -0.1307434E+00 Diamond 0.9174717E+00 Metallicity 0.4549096E+01 Ellipticity 0.1688109E-01 Gb(Abramov) 0.1862896E+00 Vb(Abramov) -0.2418358E+00 Hb(Abramov) -0.5554624E-01 Ex_ueg -0.4999021E-01 Ec_ueg -0.7345519E-02 Delta_ex -0.5454143E-01 Delta_ec 0.1372918E-01 Delta_et -0.1795591E+00 Pxc 0.6805539E+01 Qxc -0.3972664E+01 3,-1 64 3 +1 4.210105 1.889765 10.698126 Rho 0.1121256E-01 |GRAD(Rho)| 0.3566638E-16 GRAD(Rho)x -0.5118976E-17 GRAD(Rho)y -0.1271468E-16 GRAD(Rho)z -0.3292755E-16 Laplacian 0.4048461E-01 (-1/4)Del**2(Rho)) -0.1012115E-01 Diamond 0.9637085E-03 Metallicity 0.9560872E+00 Ellipticity -0.1152676E+01 Gb(Abramov) 0.8360220E-02 Vb(Abramov) -0.6599286E-02 Hb(Abramov) 0.1760934E-02 Ex_ueg -0.1853494E-02 Ec_ueg -0.4233409E-03 Delta_ex -0.1792049E-02 Delta_ec 0.2349481E-03 Delta_et -0.1963655E-02 Pxc 0.4378254E+01 Qxc -0.7627427E+01 3,+1 65 3 -1 5.601512 2.491141 10.894347 Rho 0.1327086E+00 |GRAD(Rho)| 0.1371022E-11 GRAD(Rho)x -0.3597667E-12 GRAD(Rho)y -0.1223779E-12 GRAD(Rho)z 0.1317305E-11 Laplacian 0.5236579E+00 (-1/4)Del**2(Rho)) -0.1309145E+00 Diamond 0.9190311E+00 Metallicity 0.4543572E+01 Ellipticity 0.1564726E-01 Gb(Abramov) 0.1864129E+00 Vb(Abramov) -0.2419113E+00 Hb(Abramov) -0.5549840E-01 Ex_ueg -0.4999393E-01 Ec_ueg -0.7345984E-02 Delta_ex -0.5461703E-01 Delta_ec 0.1375319E-01 Delta_et -0.1798866E+00 Pxc 0.6805613E+01 Qxc -0.3971226E+01 3,-1 66 3 -1 4.740041 3.166850 9.910150 Rho 0.4072343E-01 |GRAD(Rho)| 0.1100145E-15 GRAD(Rho)x 0.6659797E-17 GRAD(Rho)y 0.1058605E-15 GRAD(Rho)z 0.2919576E-16 Laplacian 0.1611352E+00 (-1/4)Del**2(Rho)) -0.4028381E-01 Diamond 0.6191515E-01 Metallicity 0.2061405E+01 Ellipticity 0.7892261E-02 Gb(Abramov) 0.4069608E-01 Vb(Abramov) -0.4110835E-01 Hb(Abramov) -0.4122699E-03 Ex_ueg -0.1034771E-01 Ec_ueg -0.1908912E-02 Delta_ex -0.1260707E-01 Delta_ec 0.4820146E-02 Delta_et -0.4813722E-01 Pxc 0.5420738E+01 Qxc -0.2615495E+01 3,-1 67 3 -1 6.297332 7.709275 8.991304 Rho 0.1124255E+00 |GRAD(Rho)| 0.3917333E-15 GRAD(Rho)x -0.2384838E-15 GRAD(Rho)y 0.2390124E-15 GRAD(Rho)z -0.1986292E-15 Laplacian 0.4458223E+00 (-1/4)Del**2(Rho)) -0.1114556E+00 Diamond 0.6422971E+00 Metallicity 0.4047864E+01 Ellipticity 0.2451158E-01 Gb(Abramov) 0.1494966E+00 Vb(Abramov) -0.1875375E+00 Hb(Abramov) -0.3804098E-01 Ex_ueg -0.4007480E-01 Ec_ueg -0.6083703E-02 Delta_ex -0.4471242E-01 Delta_ec 0.1220744E-01 Delta_et -0.1552187E+00 Pxc 0.6587238E+01 Qxc -0.3662718E+01 3,-1 68 3 +1 4.310846 5.767491 7.139971 Rho 0.2121775E-01 |GRAD(Rho)| 0.4181203E-15 GRAD(Rho)x 0.2094012E-15 GRAD(Rho)y -0.1288927E-15 GRAD(Rho)z -0.3381751E-15 Laplacian 0.6912794E-01 (-1/4)Del**2(Rho)) -0.1728198E-01 Diamond 0.4426606E-02 Metallicity 0.1621033E+01 Ellipticity -0.1641959E+01 Gb(Abramov) 0.1619043E-01 Vb(Abramov) -0.1509888E-01 Hb(Abramov) 0.1091552E-02 Ex_ueg -0.4338279E-02 Ec_ueg -0.9002370E-03 Delta_ex -0.3739225E-02 Delta_ec 0.5002285E-03 Delta_et -0.4467238E-02 Pxc 0.4819041E+01 Qxc -0.7475034E+01 3,+1 69 3 -1 4.485452 5.816163 9.590125 Rho 0.7143614E-01 |GRAD(Rho)| 0.9593366E-15 GRAD(Rho)x -0.2120346E-16 GRAD(Rho)y -0.1338456E-15 GRAD(Rho)z 0.9497171E-15 Laplacian 0.2814664E+00 (-1/4)Del**2(Rho)) -0.7036660E-01 Diamond 0.2267295E+00 Metallicity 0.3011041E+01 Ellipticity 0.8306754E-02 Gb(Abramov) 0.8222385E-01 Vb(Abramov) -0.9408110E-01 Hb(Abramov) -0.1185725E-01 Ex_ueg -0.2189151E-01 Ec_ueg -0.3630218E-02 Delta_ex -0.2524058E-01 Delta_ec 0.8123201E-02 Delta_et -0.9359587E-01 Pxc 0.6030356E+01 Qxc -0.3107220E+01 3,-1 70 3 -1 4.849196 6.535239 10.816856 Rho 0.1603743E+00 |GRAD(Rho)| 0.6344012E-15 GRAD(Rho)x -0.3344222E-15 GRAD(Rho)y -0.5050756E-15 GRAD(Rho)z 0.1884818E-15 Laplacian 0.6314840E+00 (-1/4)Del**2(Rho)) -0.1578710E+00 Diamond 0.1374648E+01 Metallicity 0.5165853E+01 Ellipticity 0.4059002E-01 Gb(Abramov) 0.2411704E+00 Vb(Abramov) -0.3244698E+00 Hb(Abramov) -0.8329939E-01 Ex_ueg -0.6435239E-01 Ec_ueg -0.9110891E-02 Delta_ex -0.6883442E-01 Delta_ec 0.1555912E-01 Delta_et -0.2084776E+00 Pxc 0.7063238E+01 Qxc -0.4424055E+01 3,-1 71 3 -1 3.915921 3.910009 12.384036 Rho 0.8644333E-01 |GRAD(Rho)| 0.2764152E-14 GRAD(Rho)x -0.1172392E-14 GRAD(Rho)y -0.2501817E-14 GRAD(Rho)z 0.8334656E-16 Laplacian 0.3475752E+00 (-1/4)Del**2(Rho)) -0.8689380E-01 Diamond 0.3651577E+00 Metallicity 0.3350556E+01 Ellipticity 0.5938722E-01 Gb(Abramov) 0.1064530E+00 Vb(Abramov) -0.1260121E+00 Hb(Abramov) -0.1955916E-01 Ex_ueg -0.2822889E-01 Ec_ueg -0.4511439E-02 Delta_ex -0.3280789E-01 Delta_ec 0.1009912E-01 Delta_et -0.1218139E+00 Pxc 0.6257180E+01 Qxc -0.3248589E+01 3,-1 72 3 -1 4.257588 5.807095 6.062621 Rho 0.8646080E-01 |GRAD(Rho)| 0.5352021E-14 GRAD(Rho)x 0.1659480E-14 GRAD(Rho)y 0.4892923E-14 GRAD(Rho)z 0.1396265E-14 Laplacian 0.3476519E+00 (-1/4)Del**2(Rho)) -0.8691297E-01 Diamond 0.3653351E+00 Metallicity 0.3350945E+01 Ellipticity 0.5935879E-01 Gb(Abramov) 0.1064821E+00 Vb(Abramov) -0.1260512E+00 Hb(Abramov) -0.1956911E-01 Ex_ueg -0.2823649E-01 Ec_ueg -0.4512477E-02 Delta_ex -0.3281679E-01 Delta_ec 0.1010120E-01 Delta_et -0.1218446E+00 Pxc 0.6257427E+01 Qxc -0.3248803E+01 3,-1 73 3 -1 4.574164 6.402205 7.347214 Rho 0.3073139E-01 |GRAD(Rho)| 0.1988474E-14 GRAD(Rho)x 0.1267775E-14 GRAD(Rho)y -0.2451023E-15 GRAD(Rho)z -0.1512183E-14 Laplacian 0.1193602E+00 (-1/4)Del**2(Rho)) -0.2984004E-01 Diamond 0.3042712E-01 Metallicity 0.1740700E+01 Ellipticity 0.1077541E-01 Gb(Abramov) 0.2855046E-01 Vb(Abramov) -0.2726087E-01 Hb(Abramov) 0.1289586E-02 Ex_ueg -0.7109318E-02 Ec_ueg -0.1381394E-02 Delta_ex -0.8645616E-02 Delta_ec 0.3451061E-02 Delta_et -0.3191412E-01 Pxc 0.5146479E+01 Qxc -0.2505206E+01 3,-1 74 3 +1 4.913084 7.178383 7.829899 Rho 0.1818145E-01 |GRAD(Rho)| 0.1442673E-15 GRAD(Rho)x -0.4936650E-16 GRAD(Rho)y 0.1073594E-15 GRAD(Rho)z 0.8276442E-16 Laplacian 0.5600510E-01 (-1/4)Del**2(Rho)) -0.1400127E-01 Diamond 0.4083453E-02 Metallicity 0.1546797E+01 Ellipticity -0.3443998E+01 Gb(Abramov) 0.1294370E-01 Vb(Abramov) -0.1188613E-01 Hb(Abramov) 0.1057570E-02 Ex_ueg -0.3530936E-02 Ec_ueg -0.7519535E-03 Delta_ex -0.3095099E-02 Delta_ec 0.7592572E-03 Delta_et -0.6269610E-02 Pxc 0.4695684E+01 Qxc -0.4076482E+01 3,+1 75 3 -1 4.961732 7.140158 8.796920 Rho 0.3049672E-01 |GRAD(Rho)| 0.2412185E-15 GRAD(Rho)x 0.1770607E-15 GRAD(Rho)y -0.1484125E-15 GRAD(Rho)z 0.6935146E-16 Laplacian 0.1184341E+00 (-1/4)Del**2(Rho)) -0.2960853E-01 Diamond 0.2988140E-01 Metallicity 0.1732041E+01 Ellipticity 0.1191619E-01 Gb(Abramov) 0.2828622E-01 Vb(Abramov) -0.2696391E-01 Hb(Abramov) 0.1322310E-02 Ex_ueg -0.7037028E-02 Ec_ueg -0.1369257E-02 Delta_ex -0.8562781E-02 Delta_ec 0.3424943E-02 Delta_et -0.3160567E-01 Pxc 0.5139304E+01 Qxc -0.2500124E+01 3,-1 76 3 +1 4.936494 6.965613 9.490604 Rho 0.2110722E-01 |GRAD(Rho)| 0.5117829E-14 GRAD(Rho)x -0.4431873E-14 GRAD(Rho)y -0.1866523E-14 GRAD(Rho)z 0.1751219E-14 Laplacian 0.6894971E-01 (-1/4)Del**2(Rho)) -0.1723743E-01 Diamond 0.4383481E-02 Metallicity 0.1611137E+01 Ellipticity -0.1635157E+01 Gb(Abramov) 0.1612026E-01 Vb(Abramov) -0.1500309E-01 Hb(Abramov) 0.1117167E-02 Ex_ueg -0.4308173E-02 Ec_ueg -0.8947901E-03 Delta_ex -0.3723989E-02 Delta_ec 0.4990516E-03 Delta_et -0.4453171E-02 Pxc 0.4814730E+01 Qxc -0.7462131E+01 3,+1 77 3 +1 4.085972 4.859255 9.223209 Rho 0.2450248E-01 |GRAD(Rho)| 0.1896721E-13 GRAD(Rho)x -0.6480546E-14 GRAD(Rho)y -0.1747242E-13 GRAD(Rho)z 0.3531617E-14 Laplacian 0.7749143E-01 (-1/4)Del**2(Rho)) -0.1937286E-01 Diamond 0.8425465E-02 Metallicity 0.1838129E+01 Ellipticity -0.4159458E+01 Gb(Abramov) 0.1885021E-01 Vb(Abramov) -0.1832756E-01 Hb(Abramov) 0.5226492E-03 Ex_ueg -0.5256117E-02 Ec_ueg -0.1063697E-02 Delta_ex -0.4633902E-02 Delta_ec 0.1029564E-02 Delta_et -0.9113710E-02 Pxc 0.4941365E+01 Qxc -0.4500839E+01 3,+1 78 3 +1 3.259310 2.539516 10.616326 Rho 0.1816165E-01 |GRAD(Rho)| 0.6283296E-16 GRAD(Rho)x 0.2812168E-16 GRAD(Rho)y 0.4456965E-16 GRAD(Rho)z -0.3421546E-16 Laplacian 0.5593725E-01 (-1/4)Del**2(Rho)) -0.1398431E-01 Diamond 0.4072955E-02 Metallicity 0.1545863E+01 Ellipticity -0.3443295E+01 Gb(Abramov) 0.1292585E-01 Vb(Abramov) -0.1186738E-01 Hb(Abramov) 0.1058466E-02 Ex_ueg -0.3525809E-02 Ec_ueg -0.7509958E-03 Delta_ex -0.3090534E-02 Delta_ec 0.7585071E-03 Delta_et -0.6261713E-02 Pxc 0.4694846E+01 Qxc -0.4074496E+01 3,+1 79 3 +1 2.503957 2.964412 9.700019 Rho 0.2025989E-01 |GRAD(Rho)| 0.4806532E-16 GRAD(Rho)x 0.3782867E-16 GRAD(Rho)y 0.2965220E-16 GRAD(Rho)z -0.1164670E-18 Laplacian 0.6523016E-01 (-1/4)Del**2(Rho)) -0.1630754E-01 Diamond 0.5120100E-02 Metallicity 0.1590596E+01 Ellipticity -0.2536281E+01 Gb(Abramov) 0.1519481E-01 Vb(Abramov) -0.1408208E-01 Hb(Abramov) 0.1112728E-02 Ex_ueg -0.4079133E-02 Ec_ueg -0.8531540E-03 Delta_ex -0.3654529E-02 Delta_ec 0.7811951E-03 Delta_et -0.6663649E-02 Pxc 0.4781239E+01 Qxc -0.4678125E+01 3,+1 80 3 -1 3.209786 2.577975 9.649508 Rho 0.3044574E-01 |GRAD(Rho)| 0.3203835E-16 GRAD(Rho)x -0.3065121E-16 GRAD(Rho)y -0.4409230E-17 GRAD(Rho)z -0.8216908E-17 Laplacian 0.1182178E+00 (-1/4)Del**2(Rho)) -0.2955444E-01 Diamond 0.2975476E-01 Metallicity 0.1730379E+01 Ellipticity 0.1198902E-01 Gb(Abramov) 0.2822636E-01 Vb(Abramov) -0.2689828E-01 Hb(Abramov) 0.1328083E-02 Ex_ueg -0.7021346E-02 Ec_ueg -0.1366622E-02 Delta_ex -0.8543293E-02 Delta_ec 0.3418082E-02 Delta_et -0.3152782E-01 Pxc 0.5137739E+01 Qxc -0.2499441E+01 3,-1 81 3 -1 3.598732 3.315501 11.099319 Rho 0.3068832E-01 |GRAD(Rho)| 0.1903101E-15 GRAD(Rho)x -0.3854384E-17 GRAD(Rho)y 0.2523814E-16 GRAD(Rho)z -0.1885898E-15 Laplacian 0.1191773E+00 (-1/4)Del**2(Rho)) -0.2979432E-01 Diamond 0.3031942E-01 Metallicity 0.1739301E+01 Ellipticity 0.1085231E-01 Gb(Abramov) 0.2849977E-01 Vb(Abramov) -0.2720521E-01 Hb(Abramov) 0.1294556E-02 Ex_ueg -0.7096037E-02 Ec_ueg -0.1379166E-02 Delta_ex -0.8629149E-02 Delta_ec 0.3445330E-02 Delta_et -0.3184883E-01 Pxc 0.5145165E+01 Qxc -0.2504593E+01 3,-1 82 3 +3 2.335191 2.814425 10.719711 Rho 0.1105446E-01 |GRAD(Rho)| 0.2349047E-16 GRAD(Rho)x -0.5588414E-17 GRAD(Rho)y 0.1676175E-16 GRAD(Rho)z -0.1547952E-16 Laplacian 0.3730847E-01 (-1/4)Del**2(Rho)) -0.9327118E-02 Diamond 0.5736771E-03 Metallicity 0.1013215E+01 Ellipticity -0.7366290E+00 Gb(Abramov) 0.7793141E-02 Vb(Abramov) -0.6259164E-02 Hb(Abramov) 0.1533977E-02 Ex_ueg -0.1818731E-02 Ec_ueg -0.4160974E-03 Delta_ex -0.1548987E-02 Delta_ec 0.4551644E-04 Delta_et -0.6857061E-03 Pxc 0.4370926E+01 Qxc -0.3403137E+02 3,+3 83 3 +1 6.036052 7.008739 7.621219 Rho 0.1118528E-01 |GRAD(Rho)| 0.4409697E-13 GRAD(Rho)x -0.2873541E-13 GRAD(Rho)y -0.3144034E-14 GRAD(Rho)z -0.3330066E-13 Laplacian 0.4051732E-01 (-1/4)Del**2(Rho)) -0.1012933E-01 Diamond 0.9635852E-03 Metallicity 0.9514455E+00 Ellipticity -0.1150927E+01 Gb(Abramov) 0.8359138E-02 Vb(Abramov) -0.6588946E-02 Hb(Abramov) 0.1770192E-02 Ex_ueg -0.1847485E-02 Ec_ueg -0.4220906E-03 Delta_ex -0.1792995E-02 Delta_ec 0.2364731E-03 Delta_et -0.1973248E-02 Pxc 0.4376987E+01 Qxc -0.7582237E+01 3,+1 84 3 -1 5.310222 7.820689 10.028777 Rho 0.8534838E-01 |GRAD(Rho)| 0.2487223E-12 GRAD(Rho)x 0.9646474E-13 GRAD(Rho)y 0.2130940E-12 GRAD(Rho)z -0.8454749E-13 Laplacian 0.3428786E+00 (-1/4)Del**2(Rho)) -0.8571966E-01 Diamond 0.3546841E+00 Metallicity 0.3325051E+01 Ellipticity 0.5957434E-01 Gb(Abramov) 0.1046501E+00 Vb(Abramov) -0.1235806E+00 Hb(Abramov) -0.1893048E-01 Ex_ueg -0.2775314E-01 Ec_ueg -0.4446418E-02 Delta_ex -0.3227030E-01 Delta_ec 0.9988357E-02 Delta_et -0.1201436E+00 Pxc 0.6241685E+01 Qxc -0.3230791E+01 3,-1 85 3 -1 5.397486 8.364993 8.028414 Rho 0.1229082E+00 |GRAD(Rho)| 0.8977981E-14 GRAD(Rho)x 0.7122600E-14 GRAD(Rho)y -0.8211544E-15 GRAD(Rho)z -0.5403555E-14 Laplacian 0.4877147E+00 (-1/4)Del**2(Rho)) -0.1219287E+00 Diamond 0.7828916E+00 Metallicity 0.4292882E+01 Ellipticity 0.3025219E-02 Gb(Abramov) 0.1685234E+00 Vb(Abramov) -0.2151181E+00 Hb(Abramov) -0.4659468E-01 Ex_ueg -0.4513288E-01 Ec_ueg -0.6732544E-02 Delta_ex -0.4996942E-01 Delta_ec 0.1309841E-01 Delta_et -0.1692470E+00 Pxc 0.6703689E+01 Qxc -0.3814922E+01 3,-1 86 3 +1 4.824789 3.436586 9.150710 Rho 0.2311707E-01 |GRAD(Rho)| 0.2144788E-15 GRAD(Rho)x 0.1438837E-15 GRAD(Rho)y -0.8228265E-16 GRAD(Rho)z -0.1361184E-15 Laplacian 0.7739695E-01 (-1/4)Del**2(Rho)) -0.1934924E-01 Diamond 0.6176420E-02 Metallicity 0.1670234E+01 Ellipticity -0.1847361E+01 Gb(Abramov) 0.1828578E-01 Vb(Abramov) -0.1722233E-01 Hb(Abramov) 0.1063452E-02 Ex_ueg -0.4863649E-02 Ec_ueg -0.9943870E-03 Delta_ex -0.4363215E-02 Delta_ec 0.6865443E-03 Delta_et -0.6123184E-02 Pxc 0.4891102E+01 Qxc -0.6355329E+01 3,+1 87 3 +1 4.358271 3.062718 10.961825 Rho 0.2027116E-01 |GRAD(Rho)| 0.2634753E-15 GRAD(Rho)x 0.8558827E-16 GRAD(Rho)y -0.1629332E-15 GRAD(Rho)z 0.1885381E-15 Laplacian 0.6500132E-01 (-1/4)Del**2(Rho)) -0.1625033E-01 Diamond 0.5099143E-02 Metallicity 0.1597675E+01 Ellipticity -0.2551831E+01 Gb(Abramov) 0.1516068E-01 Vb(Abramov) -0.1407103E-01 Hb(Abramov) 0.1089652E-02 Ex_ueg -0.4082157E-02 Ec_ueg -0.8537061E-03 Delta_ex -0.3641273E-02 Delta_ec 0.7766797E-03 Delta_et -0.6626858E-02 Pxc 0.4781690E+01 Qxc -0.4688256E+01 3,+1 88 3 -1 4.487423 2.633240 12.044899 Rho 0.1124452E+00 |GRAD(Rho)| 0.3216829E-15 GRAD(Rho)x 0.2324123E-15 GRAD(Rho)y 0.2981895E-16 GRAD(Rho)z 0.2203980E-15 Laplacian 0.4464802E+00 (-1/4)Del**2(Rho)) -0.1116200E+00 Diamond 0.6434341E+00 Metallicity 0.4043081E+01 Ellipticity 0.2498459E-01 Gb(Abramov) 0.1496282E+00 Vb(Abramov) -0.1876363E+00 Hb(Abramov) -0.3800814E-01 Ex_ueg -0.4008417E-01 Ec_ueg -0.6084916E-02 Delta_ex -0.4478104E-01 Delta_ec 0.1222636E-01 Delta_et -0.1554663E+00 Pxc 0.6587465E+01 Qxc -0.3662662E+01 3,-1 89 3 +1 5.062060 3.895197 10.054487 Rho 0.2316184E-01 |GRAD(Rho)| 0.2410327E-10 GRAD(Rho)x 0.7297182E-11 GRAD(Rho)y -0.2144895E-10 GRAD(Rho)z -0.8225662E-11 Laplacian 0.7768627E-01 (-1/4)Del**2(Rho)) -0.1942157E-01 Diamond 0.6240516E-02 Metallicity 0.1669388E+01 Ellipticity -0.1854581E+01 Gb(Abramov) 0.1835140E-01 Vb(Abramov) -0.1728124E-01 Hb(Abramov) 0.1070166E-02 Ex_ueg -0.4876211E-02 Ec_ueg -0.9966185E-03 Delta_ex -0.4384874E-02 Delta_ec 0.6943158E-03 Delta_et -0.6191756E-02 Pxc 0.4892756E+01 Qxc -0.6315388E+01 3,+1 90 3 -1 5.807942 9.191448 9.317092 Rho 0.2053280E+00 |GRAD(Rho)| 0.1657217E-14 GRAD(Rho)x -0.1016494E-14 GRAD(Rho)y 0.1268517E-15 GRAD(Rho)z 0.1302696E-14 Laplacian 0.7336960E+00 (-1/4)Del**2(Rho)) -0.1834240E+00 Diamond 0.2151506E+01 Metallicity 0.6711875E+01 Ellipticity 0.1501606E-02 Gb(Abramov) 0.3274692E+00 Vb(Abramov) -0.4715143E+00 Hb(Abramov) -0.1440452E+00 Ex_ueg -0.8946418E-01 Ec_ueg -0.1207536E-01 Delta_ex -0.8514129E-01 Delta_ec 0.1695657E-01 Delta_et -0.2329355E+00 Pxc 0.7408823E+01 Qxc -0.5021139E+01 3,-1 91 3 -1 7.735469 4.999004 8.192500 Rho 0.2047698E+00 |GRAD(Rho)| 0.4461872E-14 GRAD(Rho)x 0.4350903E-14 GRAD(Rho)y 0.9881961E-15 GRAD(Rho)z -0.3756083E-16 Laplacian 0.7509031E+00 (-1/4)Del**2(Rho)) -0.1877258E+00 Diamond 0.2180552E+01 Metallicity 0.6528387E+01 Ellipticity 0.4960867E-02 Gb(Abramov) 0.3294082E+00 Vb(Abramov) -0.4710907E+00 Hb(Abramov) -0.1416825E+00 Ex_ueg -0.8914008E-01 Ec_ueg -0.1203785E-01 Delta_ex -0.8698376E-01 Delta_ec 0.1720035E-01 Delta_et -0.2356373E+00 Pxc 0.7404984E+01 Qxc -0.5057094E+01 3,-1 92 3 -1 1.949802 5.305933 10.328728 Rho 0.7988983E-01 |GRAD(Rho)| 0.3595154E-15 GRAD(Rho)x 0.2206961E-15 GRAD(Rho)y 0.2724668E-15 GRAD(Rho)z -0.7941273E-16 Laplacian 0.3116951E+00 (-1/4)Del**2(Rho)) -0.7792377E-01 Diamond 0.2943221E+00 Metallicity 0.3276190E+01 Ellipticity 0.3368198E-01 Gb(Abramov) 0.9449802E-01 Vb(Abramov) -0.1110723E+00 Hb(Abramov) -0.1657425E-01 Ex_ueg -0.2541209E-01 Ec_ueg -0.4123926E-02 Delta_ex -0.2882371E-01 Delta_ec 0.9069101E-02 Delta_et -0.1073911E+00 Pxc 0.6162112E+01 Qxc -0.3178232E+01 3,-1 93 3 -1 2.116056 6.039802 8.373295 Rho 0.7963100E-01 |GRAD(Rho)| 0.4703275E-15 GRAD(Rho)x -0.9823888E-16 GRAD(Rho)y 0.4568963E-15 GRAD(Rho)z 0.5294125E-16 Laplacian 0.3103519E+00 (-1/4)Del**2(Rho)) -0.7758797E-01 Diamond 0.2918044E+00 Metallicity 0.3272621E+01 Ellipticity 0.3310564E-01 Gb(Abramov) 0.9404466E-01 Vb(Abramov) -0.1105013E+00 Hb(Abramov) -0.1645669E-01 Ex_ueg -0.2530238E-01 Ec_ueg -0.4108704E-02 Delta_ex -0.2867615E-01 Delta_ec 0.9031967E-02 Delta_et -0.1068706E+00 Pxc 0.6158238E+01 Qxc -0.3174962E+01 3,-1 94 3 +1 2.195796 5.725454 9.283050 Rho 0.3128038E-01 |GRAD(Rho)| 0.6348840E-16 GRAD(Rho)x 0.8374913E-17 GRAD(Rho)y 0.2426409E-17 GRAD(Rho)z 0.6288681E-16 Laplacian 0.1095582E+00 (-1/4)Del**2(Rho)) -0.2738956E-01 Diamond 0.1783816E-01 Metallicity 0.1953237E+01 Ellipticity -0.8234398E+01 Gb(Abramov) 0.2717609E-01 Vb(Abramov) -0.2696262E-01 Hb(Abramov) 0.2134714E-03 Ex_ueg -0.7279158E-02 Ec_ueg -0.1409838E-02 Delta_ex -0.7102440E-02 Delta_ec 0.1618284E-02 Delta_et -0.1508632E-01 Pxc 0.5163116E+01 Qxc -0.4388871E+01 3,+1 95 3 -1 3.149846 2.065373 11.819486 Rho 0.1215459E+00 |GRAD(Rho)| 0.1444643E-15 GRAD(Rho)x -0.1057300E-15 GRAD(Rho)y -0.9843200E-16 GRAD(Rho)z -0.1490778E-17 Laplacian 0.4825399E+00 (-1/4)Del**2(Rho)) -0.1206350E+00 Diamond 0.7644172E+00 Metallicity 0.4259057E+01 Ellipticity 0.4283573E-02 Gb(Abramov) 0.1660552E+00 Vb(Abramov) -0.2114754E+00 Hb(Abramov) -0.4542022E-01 Ex_ueg -0.4446708E-01 Ec_ueg -0.6647782E-02 Delta_ex -0.4930980E-01 Delta_ec 0.1299662E-01 Delta_et -0.1676134E+00 Pxc 0.6689010E+01 Qxc -0.3794047E+01 3,-1 96 3 -1 3.463542 2.625875 13.266267 Rho 0.2054683E+00 |GRAD(Rho)| 0.9022469E-15 GRAD(Rho)x 0.1019150E-16 GRAD(Rho)y 0.4904931E-15 GRAD(Rho)z -0.7572068E-15 Laplacian 0.7343751E+00 (-1/4)Del**2(Rho)) -0.1835938E+00 Diamond 0.2155261E+01 Metallicity 0.6713306E+01 Ellipticity 0.1566734E-02 Gb(Abramov) 0.3278160E+00 Vb(Abramov) -0.4720383E+00 Hb(Abramov) -0.1442223E+00 Ex_ueg -0.8954569E-01 Ec_ueg -0.1208479E-01 Delta_ex -0.8523499E-01 Delta_ec 0.1696898E-01 Delta_et -0.2331175E+00 Pxc 0.7409787E+01 Qxc -0.5022987E+01 3,-1 97 3 +1 3.235268 2.752061 8.956400 Rho 0.2109477E-01 |GRAD(Rho)| 0.3402060E-15 GRAD(Rho)x -0.1063980E-15 GRAD(Rho)y -0.3034032E-15 GRAD(Rho)z 0.1112028E-15 Laplacian 0.6891430E-01 (-1/4)Del**2(Rho)) -0.1722857E-01 Diamond 0.4376639E-02 Metallicity 0.1610380E+01 Ellipticity -0.1634358E+01 Gb(Abramov) 0.1610981E-01 Vb(Abramov) -0.1499104E-01 Hb(Abramov) 0.1118765E-02 Ex_ueg -0.4304785E-02 Ec_ueg -0.8941768E-03 Delta_ex -0.3721305E-02 Delta_ec 0.4985588E-03 Delta_et -0.4448570E-02 Pxc 0.4814243E+01 Qxc -0.7464125E+01 3,+1 98 3 -1 5.635301 5.677351 8.401716 Rho 0.4060856E-01 |GRAD(Rho)| 0.2345340E-15 GRAD(Rho)x -0.2317563E-15 GRAD(Rho)y 0.2400227E-16 GRAD(Rho)z 0.2681627E-16 Laplacian 0.1607010E+00 (-1/4)Del**2(Rho)) -0.4017525E-01 Diamond 0.6148834E-01 Metallicity 0.2057267E+01 Ellipticity 0.8111990E-02 Gb(Abramov) 0.4055870E-01 Vb(Abramov) -0.4094215E-01 Hb(Abramov) -0.3834531E-03 Ex_ueg -0.1030881E-01 Ec_ueg -0.1902737E-02 Delta_ex -0.1256297E-01 Delta_ec 0.4804882E-02 Delta_et -0.4794803E-01 Pxc 0.5417884E+01 Qxc -0.2614626E+01 3,-1 99 3 +1 5.590823 5.390870 9.158857 Rho 0.2311898E-01 |GRAD(Rho)| 0.5578525E-13 GRAD(Rho)x 0.4809284E-13 GRAD(Rho)y -0.2568853E-14 GRAD(Rho)z -0.2815092E-13 Laplacian 0.7720832E-01 (-1/4)Del**2(Rho)) -0.1930208E-01 Diamond 0.6190416E-02 Metallicity 0.1674545E+01 Ellipticity -0.1864550E+01 Gb(Abramov) 0.1825509E-01 Vb(Abramov) -0.1720809E-01 Hb(Abramov) 0.1046994E-02 Ex_ueg -0.4864183E-02 Ec_ueg -0.9944819E-03 Delta_ex -0.4356100E-02 Delta_ec 0.6909704E-03 Delta_et -0.6159425E-02 Pxc 0.4891173E+01 Qxc -0.6304322E+01 3,+1 100 3 +1 5.305891 6.064239 7.387985 Rho 0.2040443E-01 |GRAD(Rho)| 0.2155705E-16 GRAD(Rho)x -0.1865805E-16 GRAD(Rho)y -0.3622869E-18 GRAD(Rho)z 0.1079130E-16 Laplacian 0.6594676E-01 (-1/4)Del**2(Rho)) -0.1648669E-01 Diamond 0.5256879E-02 Metallicity 0.1592064E+01 Ellipticity -0.2571602E+01 Gb(Abramov) 0.1536577E-01 Vb(Abramov) -0.1424485E-01 Hb(Abramov) 0.1120918E-02 Ex_ueg -0.4117982E-02 Ec_ueg -0.8602413E-03 Delta_ex -0.3706124E-02 Delta_ec 0.7972383E-03 Delta_et -0.6807320E-02 Pxc 0.4787008E+01 Qxc -0.4648703E+01 3,+1 101 3 -1 5.576658 6.334253 6.286392 Rho 0.1119807E+00 |GRAD(Rho)| 0.3261651E-15 GRAD(Rho)x -0.2672965E-15 GRAD(Rho)y 0.1688509E-15 GRAD(Rho)z -0.8015981E-16 Laplacian 0.4438413E+00 (-1/4)Del**2(Rho)) -0.1109603E+00 Diamond 0.6363748E+00 Metallicity 0.4039158E+01 Ellipticity 0.2441613E-01 Gb(Abramov) 0.1486712E+00 Vb(Abramov) -0.1863822E+00 Hb(Abramov) -0.3771093E-01 Ex_ueg -0.3986355E-01 Ec_ueg -0.6056347E-02 Delta_ex -0.4447177E-01 Delta_ec 0.1216355E-01 Delta_et -0.1545462E+00 Pxc 0.6582111E+01 Qxc -0.3656151E+01 3,-1 102 3 -1 4.715466 3.819411 7.869434 Rho 0.1061835E+00 |GRAD(Rho)| 0.2098158E-13 GRAD(Rho)x -0.2082742E-13 GRAD(Rho)y 0.2142966E-14 GRAD(Rho)z -0.1361299E-14 Laplacian 0.4103170E+00 (-1/4)Del**2(Rho)) -0.1025793E+00 Diamond 0.5501161E+00 Metallicity 0.3998728E+01 Ellipticity 0.1674389E-01 Gb(Abramov) 0.1367506E+00 Vb(Abramov) -0.1709219E+00 Hb(Abramov) -0.3417134E-01 Ex_ueg -0.3713593E-01 Ec_ueg -0.5701123E-02 Delta_ex -0.4057519E-01 Delta_ec 0.1133249E-01 Delta_et -0.1424848E+00 Pxc 0.6513792E+01 Qxc -0.3580431E+01 3,-1 103 3 -1 5.751081 3.089812 8.912506 Rho 0.7895110E-01 |GRAD(Rho)| 0.5805587E-14 GRAD(Rho)x 0.1394004E-14 GRAD(Rho)y -0.2770065E-14 GRAD(Rho)z 0.4907987E-14 Laplacian 0.3078736E+00 (-1/4)Del**2(Rho)) -0.7696841E-01 Diamond 0.2864382E+00 Metallicity 0.3252153E+01 Ellipticity 0.3278419E-01 Gb(Abramov) 0.9303111E-01 Vb(Abramov) -0.1090938E+00 Hb(Abramov) -0.1606270E-01 Ex_ueg -0.2501474E-01 Ec_ueg -0.4068750E-02 Delta_ex -0.2839109E-01 Delta_ec 0.8973890E-02 Delta_et -0.1059784E+00 Pxc 0.6148016E+01 Qxc -0.3163744E+01 3,-1 104 3 -1 6.056502 3.677419 10.072406 Rho 0.7947606E-01 |GRAD(Rho)| 0.6072730E-15 GRAD(Rho)x 0.7129561E-16 GRAD(Rho)y -0.1580496E-15 GRAD(Rho)z -0.5819946E-15 Laplacian 0.3097447E+00 (-1/4)Del**2(Rho)) -0.7743617E-01 Diamond 0.2905162E+00 Metallicity 0.3268410E+01 Ellipticity 0.3319635E-01 Gb(Abramov) 0.9380630E-01 Vb(Abramov) -0.1101764E+00 Hb(Abramov) -0.1637013E-01 Ex_ueg -0.2523675E-01 Ec_ueg -0.4099595E-02 Delta_ex -0.2860674E-01 Delta_ec 0.9016651E-02 Delta_et -0.1066419E+00 Pxc 0.6155914E+01 Qxc -0.3172657E+01 3,-1 105 3 +1 5.976806 3.992518 9.163414 Rho 0.3130071E-01 |GRAD(Rho)| 0.1753614E-15 GRAD(Rho)x 0.3616330E-16 GRAD(Rho)y 0.4793056E-16 GRAD(Rho)z 0.1647619E-15 Laplacian 0.1096638E+00 (-1/4)Del**2(Rho)) -0.2741596E-01 Diamond 0.1787953E-01 Metallicity 0.1953469E+01 Ellipticity -0.8307831E+01 Gb(Abramov) 0.2720335E-01 Vb(Abramov) -0.2699073E-01 Hb(Abramov) 0.2126138E-03 Ex_ueg -0.7285464E-02 Ec_ueg -0.1410892E-02 Delta_ex -0.7111215E-02 Delta_ec 0.1621012E-02 Delta_et -0.1511384E-01 Pxc 0.5163728E+01 Qxc -0.4386897E+01 3,+1 106 3 -1 2.919545 7.887119 8.862230 Rho 0.1325629E+00 |GRAD(Rho)| 0.5869449E-13 GRAD(Rho)x -0.4945445E-13 GRAD(Rho)y -0.2871043E-13 GRAD(Rho)z -0.1322923E-13 Laplacian 0.5224134E+00 (-1/4)Del**2(Rho)) -0.1306033E+00 Diamond 0.9153864E+00 Metallicity 0.4546061E+01 Ellipticity 0.1677280E-01 Gb(Abramov) 0.1860240E+00 Vb(Abramov) -0.2414447E+00 Hb(Abramov) -0.5542068E-01 Ex_ueg -0.4992072E-01 Ec_ueg -0.7336813E-02 Delta_ex -0.5446982E-01 Delta_ec 0.1371886E-01 Delta_et -0.1793960E+00 Pxc 0.6804142E+01 Qxc -0.3970434E+01 3,-1 107 3 -1 2.571523 7.226245 7.550908 Rho 0.1328350E+00 |GRAD(Rho)| 0.3396894E-11 GRAD(Rho)x 0.8993539E-12 GRAD(Rho)y 0.2933690E-12 GRAD(Rho)z -0.3262512E-11 Laplacian 0.5241188E+00 (-1/4)Del**2(Rho)) -0.1310297E+00 Diamond 0.9208671E+00 Metallicity 0.4546786E+01 Ellipticity 0.1583656E-01 Gb(Abramov) 0.1866471E+00 Vb(Abramov) -0.2422646E+00 Hb(Abramov) -0.5561744E-01 Ex_ueg -0.5005744E-01 Ec_ueg -0.7353939E-02 Delta_ex -0.5467737E-01 Delta_ec 0.1376161E-01 Delta_et -0.1800232E+00 Pxc 0.6806888E+01 Qxc -0.3973180E+01 3,-1 108 3 +3 4.045817 7.610822 7.836060 Rho 0.1108531E-01 |GRAD(Rho)| 0.1649052E-16 GRAD(Rho)x -0.1149330E-16 GRAD(Rho)y 0.2997648E-17 GRAD(Rho)z -0.1143921E-16 Laplacian 0.3728043E-01 (-1/4)Del**2(Rho)) -0.9320108E-02 Diamond 0.5738894E-03 Metallicity 0.1018697E+01 Ellipticity -0.7362586E+00 Gb(Abramov) 0.7795800E-02 Vb(Abramov) -0.6271493E-02 Hb(Abramov) 0.1524308E-02 Ex_ueg -0.1825501E-02 Ec_ueg -0.4175100E-03 Delta_ex -0.1548610E-02 Delta_ec 0.4454953E-04 Delta_et -0.6788523E-03 Pxc 0.4372353E+01 Qxc -0.3476154E+02 3,+3 109 3 -1 4.107108 5.083083 8.145672 Rho 0.7164764E-01 |GRAD(Rho)| 0.3587660E-15 GRAD(Rho)x -0.1288134E-15 GRAD(Rho)y -0.2754992E-15 GRAD(Rho)z -0.1903164E-15 Laplacian 0.2823344E+00 (-1/4)Del**2(Rho)) -0.7058359E-01 Diamond 0.2282228E+00 Metallicity 0.3016611E+01 Ellipticity 0.7846579E-02 Gb(Abramov) 0.8254293E-01 Vb(Abramov) -0.9450227E-01 Hb(Abramov) -0.1195934E-01 Ex_ueg -0.2197797E-01 Ec_ueg -0.3642480E-02 Delta_ex -0.2533459E-01 Delta_ec 0.8142234E-02 Delta_et -0.9387829E-01 Pxc 0.6033792E+01 Qxc -0.3111504E+01 3,-1 110 3 +1 3.815163 6.655185 7.483352 Rho 0.2029665E-01 |GRAD(Rho)| 0.2661400E-14 GRAD(Rho)x 0.1018673E-14 GRAD(Rho)y 0.6064961E-15 GRAD(Rho)z -0.2382755E-14 Laplacian 0.6510616E-01 (-1/4)Del**2(Rho)) -0.1627654E-01 Diamond 0.5109242E-02 Metallicity 0.1598447E+01 Ellipticity -0.2542053E+01 Gb(Abramov) 0.1518722E-01 Vb(Abramov) -0.1409791E-01 Hb(Abramov) 0.1089315E-02 Ex_ueg -0.4089003E-02 Ec_ueg -0.8549556E-03 Delta_ex -0.3647408E-02 Delta_ec 0.7761358E-03 Delta_et -0.6624973E-02 Pxc 0.4782708E+01 Qxc -0.4699445E+01 3,+1 111 3 -1 2.861617 1.896991 8.417801 Rho 0.8533953E-01 |GRAD(Rho)| 0.3985945E-15 GRAD(Rho)x -0.3723472E-16 GRAD(Rho)y -0.2060865E-15 GRAD(Rho)z 0.3391452E-15 Laplacian 0.3428353E+00 (-1/4)Del**2(Rho)) -0.8570883E-01 Diamond 0.3545861E+00 Metallicity 0.3324896E+01 Ellipticity 0.5960945E-01 Gb(Abramov) 0.1046347E+00 Vb(Abramov) -0.1235606E+00 Hb(Abramov) -0.1892588E-01 Ex_ueg -0.2774930E-01 Ec_ueg -0.4445892E-02 Delta_ex -0.3226528E-01 Delta_ec 0.9986986E-02 Delta_et -0.1201241E+00 Pxc 0.6241559E+01 Qxc -0.3230732E+01 3,-1 112 3 +1 3.861717 3.949705 11.306616 Rho 0.2120717E-01 |GRAD(Rho)| 0.8385867E-16 GRAD(Rho)x -0.6009657E-17 GRAD(Rho)y -0.1543861E-16 GRAD(Rho)z -0.8220590E-16 Laplacian 0.6909808E-01 (-1/4)Del**2(Rho)) -0.1727452E-01 Diamond 0.4420691E-02 Metallicity 0.1620386E+01 Ellipticity -0.1641240E+01 Gb(Abramov) 0.1618158E-01 Vb(Abramov) -0.1508864E-01 Hb(Abramov) 0.1092941E-02 Ex_ueg -0.4335396E-02 Ec_ueg -0.8997157E-03 Delta_ex -0.3736944E-02 Delta_ec 0.4997915E-03 Delta_et -0.4463180E-02 Pxc 0.4818629E+01 Qxc -0.7477006E+01 3,+1 113 3 -1 1.429828 7.496881 8.586957 Rho 0.2047492E+00 |GRAD(Rho)| 0.5856476E-15 GRAD(Rho)x 0.4302114E-15 GRAD(Rho)y -0.8440514E-16 GRAD(Rho)z 0.3883002E-15 Laplacian 0.7512897E+00 (-1/4)Del**2(Rho)) -0.1878224E+00 Diamond 0.2181120E+01 Metallicity 0.6523931E+01 Ellipticity 0.5097453E-02 Gb(Abramov) 0.3294384E+00 Vb(Abramov) -0.4710543E+00 Hb(Abramov) -0.1416160E+00 Ex_ueg -0.8912810E-01 Ec_ueg -0.1203646E-01 Delta_ex -0.8702438E-01 Delta_ec 0.1720626E-01 Delta_et -0.2357043E+00 Pxc 0.7404842E+01 Qxc -0.5057715E+01 3,-1 114 3 -1 6.223135 4.412071 8.118688 Rho 0.7970551E-01 |GRAD(Rho)| 0.3619867E-15 GRAD(Rho)x 0.7827262E-16 GRAD(Rho)y -0.3294281E-15 GRAD(Rho)z -0.1280036E-15 Laplacian 0.3110022E+00 (-1/4)Del**2(Rho)) -0.7775056E-01 Diamond 0.2928152E+00 Metallicity 0.3270872E+01 Ellipticity 0.3376403E-01 Gb(Abramov) 0.9421906E-01 Vb(Abramov) -0.1106876E+00 Hb(Abramov) -0.1646850E-01 Ex_ueg -0.2533395E-01 Ec_ueg -0.4113085E-02 Delta_ex -0.2874389E-01 Delta_ec 0.9051945E-02 Delta_et -0.1071316E+00 Pxc 0.6159354E+01 Qxc -0.3175438E+01 3,-1 115 3 -1 3.764561 1.261504 9.336123 Rho 0.1116138E+00 |GRAD(Rho)| 0.4112599E-15 GRAD(Rho)x 0.3721659E-15 GRAD(Rho)y -0.8767807E-16 GRAD(Rho)z 0.1514588E-15 Laplacian 0.4424147E+00 (-1/4)Del**2(Rho)) -0.1106037E+00 Diamond 0.6318911E+00 Metallicity 0.4030080E+01 Ellipticity 0.2533412E-01 Gb(Abramov) 0.1480261E+00 Vb(Abramov) -0.1854484E+00 Hb(Abramov) -0.3742238E-01 Ex_ueg -0.3968951E-01 Ec_ueg -0.6033794E-02 Delta_ex -0.4429546E-01 Delta_ec 0.1213516E-01 Delta_et -0.1540942E+00 Pxc 0.6577870E+01 Qxc -0.3650174E+01 3,-1 116 3 +3 5.837751 6.903055 7.727184 Rho 0.1105538E-01 |GRAD(Rho)| 0.1218904E-16 GRAD(Rho)x -0.1717238E-17 GRAD(Rho)y 0.1179564E-16 GRAD(Rho)z 0.2546925E-17 Laplacian 0.3730415E-01 (-1/4)Del**2(Rho)) -0.9326037E-02 Diamond 0.5735640E-03 Metallicity 0.1013473E+01 Ellipticity -0.7368184E+00 Gb(Abramov) 0.7792639E-02 Vb(Abramov) -0.6259242E-02 Hb(Abramov) 0.1533398E-02 Ex_ueg -0.1818933E-02 Ec_ueg -0.4161396E-03 Delta_ex -0.1548809E-02 Delta_ec 0.4544526E-04 Delta_et -0.6851883E-03 Pxc 0.4370968E+01 Qxc -0.3408076E+02 3,+3 117 3 +1 3.962943 7.827007 7.748396 Rho 0.1121378E-01 |GRAD(Rho)| 0.7889547E-15 GRAD(Rho)x 0.1246879E-15 GRAD(Rho)y -0.6679192E-15 GRAD(Rho)z 0.4009819E-15 Laplacian 0.4047173E-01 (-1/4)Del**2(Rho)) -0.1011793E-01 Diamond 0.9617713E-03 Metallicity 0.9565654E+00 Ellipticity -0.1151463E+01 Gb(Abramov) 0.8358366E-02 Vb(Abramov) -0.6598799E-02 Hb(Abramov) 0.1759567E-02 Ex_ueg -0.1853764E-02 Ec_ueg -0.4233970E-03 Delta_ex -0.1790973E-02 Delta_ec 0.2338699E-03 Delta_et -0.1956463E-02 Pxc 0.4378311E+01 Qxc -0.7657987E+01 3,+1 118 3 -1 3.432191 6.550839 8.535509 Rho 0.4087431E-01 |GRAD(Rho)| 0.1224825E-15 GRAD(Rho)x 0.1191047E-15 GRAD(Rho)y -0.1581072E-16 GRAD(Rho)z -0.2379194E-16 Laplacian 0.1618058E+00 (-1/4)Del**2(Rho)) -0.4045144E-01 Diamond 0.6249435E-01 Metallicity 0.2065554E+01 Ellipticity 0.7854596E-02 Gb(Abramov) 0.4089340E-01 Vb(Abramov) -0.4133536E-01 Hb(Abramov) -0.4419577E-03 Ex_ueg -0.1039886E-01 Ec_ueg -0.1917025E-02 Delta_ex -0.1267160E-01 Delta_ec 0.4840909E-02 Delta_et -0.4839282E-01 Pxc 0.5424477E+01 Qxc -0.2617608E+01 3,-1 119 3 -1 1.216927 3.428755 9.835353 Rho 0.1320003E+00 |GRAD(Rho)| 0.1322486E-13 GRAD(Rho)x 0.9502412E-14 GRAD(Rho)y -0.8801065E-14 GRAD(Rho)z -0.2672531E-14 Laplacian 0.5209237E+00 (-1/4)Del**2(Rho)) -0.1302309E+00 Diamond 0.9084228E+00 Metallicity 0.4526864E+01 Ellipticity 0.1565123E-01 Gb(Abramov) 0.1850769E+00 Vb(Abramov) -0.2399229E+00 Hb(Abramov) -0.5484598E-01 Ex_ueg -0.4963848E-01 Ec_ueg -0.7301436E-02 Delta_ex -0.5426229E-01 Delta_ec 0.1369997E-01 Delta_et -0.1790387E+00 Pxc 0.6798454E+01 Qxc -0.3960759E+01 3,-1 120 3 -1 1.565190 4.091924 11.142446 Rho 0.1320801E+00 |GRAD(Rho)| 0.1727317E-14 GRAD(Rho)x 0.6303619E-15 GRAD(Rho)y -0.5734820E-15 GRAD(Rho)z 0.1502460E-14 Laplacian 0.5205701E+00 (-1/4)Del**2(Rho)) -0.1301425E+00 Diamond 0.9082751E+00 Metallicity 0.4534502E+01 Ellipticity 0.1611576E-01 Gb(Abramov) 0.1851169E+00 Vb(Abramov) -0.2400913E+00 Hb(Abramov) -0.5497441E-01 Ex_ueg -0.4967847E-01 Ec_ueg -0.7306451E-02 Delta_ex -0.5423111E-01 Delta_ec 0.1368469E-01 Delta_et -0.1788487E+00 Pxc 0.6799262E+01 Qxc -0.3962905E+01 3,-1 121 3 -1 5.023670 7.651786 6.627071 Rho 0.1215396E+00 |GRAD(Rho)| 0.9892901E-14 GRAD(Rho)x 0.6736284E-15 GRAD(Rho)y 0.5549353E-15 GRAD(Rho)z 0.9854327E-14 Laplacian 0.4825019E+00 (-1/4)Del**2(Rho)) -0.1206255E+00 Diamond 0.7643122E+00 Metallicity 0.4259025E+01 Ellipticity 0.4280747E-02 Gb(Abramov) 0.1660415E+00 Vb(Abramov) -0.2114575E+00 Hb(Abramov) -0.4541600E-01 Ex_ueg -0.4446400E-01 Ec_ueg -0.6647390E-02 Delta_ex -0.4930534E-01 Delta_ec 0.1299582E-01 Delta_et -0.1676017E+00 Pxc 0.6688942E+01 Qxc -0.3793937E+01 3,-1 122 3 -1 6.528522 4.999595 9.279145 Rho 0.8033166E-01 |GRAD(Rho)| 0.7992470E-14 GRAD(Rho)x -0.1786333E-14 GRAD(Rho)y -0.7542900E-14 GRAD(Rho)z 0.1947627E-14 Laplacian 0.3133211E+00 (-1/4)Del**2(Rho)) -0.7833028E-01 Diamond 0.2978120E+00 Metallicity 0.3289284E+01 Ellipticity 0.3374031E-01 Gb(Abramov) 0.9516195E-01 Vb(Abramov) -0.1119936E+00 Hb(Abramov) -0.1683166E-01 Ex_ueg -0.2559965E-01 Ec_ueg -0.4149924E-02 Delta_ex -0.2900958E-01 Delta_ec 0.9104824E-02 Delta_et -0.1079457E+00 Pxc 0.6168703E+01 Qxc -0.3186177E+01 3,-1 123 3 -1 4.710969 7.090735 5.180323 Rho 0.2054591E+00 |GRAD(Rho)| 0.5177205E-15 GRAD(Rho)x 0.2741066E-15 GRAD(Rho)y -0.1187743E-15 GRAD(Rho)z -0.4228388E-15 Laplacian 0.7344125E+00 (-1/4)Del**2(Rho)) -0.1836031E+00 Diamond 0.2155220E+01 Metallicity 0.6712464E+01 Ellipticity 0.1564667E-02 Gb(Abramov) 0.3278070E+00 Vb(Abramov) -0.4720108E+00 Hb(Abramov) -0.1442038E+00 Ex_ueg -0.8954035E-01 Ec_ueg -0.1208417E-01 Delta_ex -0.8523812E-01 Delta_ec 0.1696966E-01 Delta_et -0.2331245E+00 Pxc 0.7409723E+01 Qxc -0.5022972E+01 3,-1 124 3 -1 2.421471 6.627603 9.533353 Rho 0.7871441E-01 |GRAD(Rho)| 0.7017928E-14 GRAD(Rho)x -0.9272698E-15 GRAD(Rho)y 0.6924027E-14 GRAD(Rho)z 0.6703283E-15 Laplacian 0.3069612E+00 (-1/4)Del**2(Rho)) -0.7674031E-01 Diamond 0.2845217E+00 Metallicity 0.3245538E+01 Ellipticity 0.3269719E-01 Gb(Abramov) 0.9267081E-01 Vb(Abramov) -0.1086013E+00 Hb(Abramov) -0.1593050E-01 Ex_ueg -0.2491480E-01 Ec_ueg -0.4054852E-02 Delta_ex -0.2828706E-01 Delta_ec 0.8951557E-02 Delta_et -0.1056425E+00 Pxc 0.6144442E+01 Qxc -0.3160015E+01 3,-1 125 3 -1 3.323106 3.182333 7.629788 Rho 0.1603781E+00 |GRAD(Rho)| 0.9635351E-14 GRAD(Rho)x 0.3632077E-14 GRAD(Rho)y 0.8841669E-14 GRAD(Rho)z 0.1213629E-14 Laplacian 0.6314929E+00 (-1/4)Del**2(Rho)) -0.1578732E+00 Diamond 0.1374699E+01 Metallicity 0.5165986E+01 Ellipticity 0.4059259E-01 Gb(Abramov) 0.2411773E+00 Vb(Abramov) -0.3244814E+00 Hb(Abramov) -0.8330407E-01 Ex_ueg -0.6435444E-01 Ec_ueg -0.9111139E-02 Delta_ex -0.6883573E-01 Delta_ec 0.1555912E-01 Delta_et -0.2084778E+00 Pxc 0.7063271E+01 Qxc -0.4424141E+01 3,-1 126 3 -1 3.686586 3.901882 8.856452 Rho 0.7152065E-01 |GRAD(Rho)| 0.1004311E-14 GRAD(Rho)x -0.8315741E-15 GRAD(Rho)y 0.1069040E-16 GRAD(Rho)z 0.5630364E-15 Laplacian 0.2818300E+00 (-1/4)Del**2(Rho)) -0.7045751E-01 Diamond 0.2273780E+00 Metallicity 0.3013087E+01 Ellipticity 0.8287840E-02 Gb(Abramov) 0.8235411E-01 Vb(Abramov) -0.9425071E-01 Hb(Abramov) -0.1189660E-01 Ex_ueg -0.2192605E-01 Ec_ueg -0.3635117E-02 Delta_ex -0.2528068E-01 Delta_ec 0.8133150E-02 Delta_et -0.9373698E-01 Pxc 0.6031730E+01 Qxc -0.3108350E+01 3,-1 127 3 -1 3.686293 7.084070 6.401168 Rho 0.1122759E+00 |GRAD(Rho)| 0.3239939E-12 GRAD(Rho)x 0.2968413E-12 GRAD(Rho)y -0.4750509E-13 GRAD(Rho)z -0.1208328E-12 Laplacian 0.4457823E+00 (-1/4)Del**2(Rho)) -0.1114456E+00 Diamond 0.6412603E+00 Metallicity 0.4039257E+01 Ellipticity 0.2517772E-01 Gb(Abramov) 0.1493233E+00 Vb(Abramov) -0.1872010E+00 Hb(Abramov) -0.3787769E-01 Ex_ueg -0.4000374E-01 Ec_ueg -0.6074504E-02 Delta_ex -0.4469508E-01 Delta_ec 0.1221134E-01 Delta_et -0.1552319E+00 Pxc 0.6585516E+01 Qxc -0.3660131E+01 3,-1 128 3 -1 6.955959 6.289410 8.612133 Rho 0.1321794E+00 |GRAD(Rho)| 0.1300371E-14 GRAD(Rho)x 0.3359299E-15 GRAD(Rho)y 0.1570738E-15 GRAD(Rho)z -0.1246372E-14 Laplacian 0.5216064E+00 (-1/4)Del**2(Rho)) -0.1304016E+00 Diamond 0.9110591E+00 Metallicity 0.4531167E+01 Ellipticity 0.1580354E-01 Gb(Abramov) 0.1854130E+00 Vb(Abramov) -0.2404244E+00 Hb(Abramov) -0.5501138E-01 Ex_ueg -0.4972830E-01 Ec_ueg -0.7312698E-02 Delta_ex -0.5435075E-01 Delta_ec 0.1371269E-01 Delta_et -0.1792425E+00 Pxc 0.6800267E+01 Qxc -0.3963537E+01 3,-1 129 3 -1 6.608142 5.625571 7.305230 Rho 0.1319799E+00 |GRAD(Rho)| 0.1330260E-11 GRAD(Rho)x -0.3179283E-12 GRAD(Rho)y 0.3802571E-12 GRAD(Rho)z -0.1234471E-11 Laplacian 0.5201798E+00 (-1/4)Del**2(Rho)) -0.1300449E+00 Diamond 0.9067945E+00 Metallicity 0.4532167E+01 Ellipticity 0.1595388E-01 Gb(Abramov) 0.1849275E+00 Vb(Abramov) -0.2398101E+00 Hb(Abramov) -0.5488258E-01 Ex_ueg -0.4962822E-01 Ec_ueg -0.7300149E-02 Delta_ex -0.5418086E-01 Delta_ec 0.1367750E-01 Delta_et -0.1787340E+00 Pxc 0.6798247E+01 Qxc -0.3961314E+01 3,-1 130 3 -1 4.064896 4.634946 10.300848 Rho 0.7172482E-01 |GRAD(Rho)| 0.1210242E-15 GRAD(Rho)x 0.8530638E-16 GRAD(Rho)y 0.7594836E-16 GRAD(Rho)z 0.4001892E-16 Laplacian 0.2826679E+00 (-1/4)Del**2(Rho)) -0.7066698E-01 Diamond 0.2288193E+00 Metallicity 0.3018462E+01 Ellipticity 0.7824358E-02 Gb(Abramov) 0.8266225E-01 Vb(Abramov) -0.9465752E-01 Hb(Abramov) -0.1199527E-01 Ex_ueg -0.2200954E-01 Ec_ueg -0.3646956E-02 Delta_ex -0.2537140E-01 Delta_ec 0.8151399E-02 Delta_et -0.9400814E-01 Pxc 0.6035044E+01 Qxc -0.3112521E+01 3,-1 131 3 -1 3.797237 4.512127 6.828254 Rho 0.1597282E+00 |GRAD(Rho)| 0.3513832E-12 GRAD(Rho)x -0.1025248E-12 GRAD(Rho)y -0.2837026E-12 GRAD(Rho)z 0.1801990E-12 Laplacian 0.6294204E+00 (-1/4)Del**2(Rho)) -0.1573551E+00 Diamond 0.1363526E+01 Metallicity 0.5148038E+01 Ellipticity 0.3941900E-01 Gb(Abramov) 0.2399151E+00 Vb(Abramov) -0.3224751E+00 Hb(Abramov) -0.8255999E-01 Ex_ueg -0.6400697E-01 Ec_ueg -0.9069141E-02 Delta_ex -0.6854065E-01 Delta_ec 0.1552417E-01 Delta_et -0.2079048E+00 Pxc 0.7057666E+01 Qxc -0.4415092E+01 3,-1 132 3 -1 1.644255 4.718275 9.168108 Rho 0.8013076E-01 |GRAD(Rho)| 0.1324502E-13 GRAD(Rho)x 0.1227142E-13 GRAD(Rho)y -0.3532924E-15 GRAD(Rho)z -0.4971738E-14 Laplacian 0.3125307E+00 (-1/4)Del**2(Rho)) -0.7813269E-01 Diamond 0.2961339E+00 Metallicity 0.3283869E+01 Ellipticity 0.3367601E-01 Gb(Abramov) 0.9485138E-01 Vb(Abramov) -0.1115701E+00 Hb(Abramov) -0.1671869E-01 Ex_ueg -0.2551433E-01 Ec_ueg -0.4138101E-02 Delta_ex -0.2891939E-01 Delta_ec 0.9085459E-02 Delta_et -0.1076552E+00 Pxc 0.6165709E+01 Qxc -0.3183042E+01 3,-1 133 3 -1 4.375458 5.205317 11.618457 Rho 0.1597414E+00 |GRAD(Rho)| 0.4992131E-15 GRAD(Rho)x 0.9938746E-16 GRAD(Rho)y -0.1229214E-15 GRAD(Rho)z -0.4735253E-15 Laplacian 0.6294523E+00 (-1/4)Del**2(Rho)) -0.1573631E+00 Diamond 0.1363721E+01 Metallicity 0.5148485E+01 Ellipticity 0.3942285E-01 Gb(Abramov) 0.2399390E+00 Vb(Abramov) -0.3225148E+00 Hb(Abramov) -0.8257589E-01 Ex_ueg -0.6401401E-01 Ec_ueg -0.9069992E-02 Delta_ex -0.6854544E-01 Delta_ec 0.1552448E-01 Delta_et -0.2079107E+00 Pxc 0.7057780E+01 Qxc -0.4415312E+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 60 84 70 72 131 101 121 123 73 127 91 129 85 126 54 125 109 102 59 66 65 63 103 104 130 52 80 81 93 132 88 67 90 75 55 124 113 118 106 107 128 47 69 133 58 92 115 39 119 120 111 62 41 40 95 98 114 122 71 60 96 1 1 2 2 3 3 3 3 3 4 5 6 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 13 14 14 14 14 15 15 15 15 15 16 18 18 18 18 19 20 21 21 21 22 22 22 22 26 28 28 28 33 33 33 14 18 3 8 5 6 7 30 38 28 28 14 11 12 23 30 31 10 11 13 20 31 37 18 21 22 33 15 21 33 16 17 30 32 19 29 30 32 38 28 19 30 34 37 21 22 24 25 35 23 25 26 27 33 30 31 37 34 35 36 2.125885 1.874199 2.120558 1.875747 2.018318 1.983757 1.779113 2.595009 2.017023 1.779637 1.951151 1.979222 2.219062 2.051798 1.874187 2.218497 2.046979 1.779598 2.469486 1.948758 1.948894 2.168942 2.166288 2.218015 2.469308 2.599019 2.595655 2.165477 2.162782 2.016390 2.016575 1.779378 2.598244 2.019014 2.170190 1.779657 2.467778 1.949329 1.948385 1.950397 2.046936 2.219589 1.875713 2.051845 2.164021 2.019576 1.779676 1.950946 1.950845 2.125926 2.015921 1.979234 1.779362 1.983727 2.470812 2.164969 2.161734 2.120639 2.018861 1.779098 2.126272 1.874411 2.120945 1.875958 2.018688 1.984099 1.779116 2.595044 2.017429 1.779648 1.951468 1.979554 2.219297 2.052149 1.874400 2.218737 2.047322 1.779609 2.469530 1.949065 1.949209 2.169313 2.166653 2.218253 2.469344 2.599054 2.595693 2.165844 2.163145 2.016796 2.017077 1.779383 2.598280 2.019077 2.170559 1.779669 2.467821 1.949645 1.948693 1.950711 2.047278 2.219822 1.875921 2.052193 2.164384 2.019994 1.779686 1.951263 1.951161 2.126316 2.016325 1.979569 1.779366 1.984069 2.470850 2.165333 2.162093 2.121024 2.018976 1.779104 25 23 25 23 23 23 21 29 23 21 23 23 25 25 23 25 25 21 28 23 23 25 25 25 28 29 29 25 25 23 25 21 29 23 25 21 28 23 23 23 25 25 25 25 25 25 21 23 23 25 23 23 21 23 28 25 25 25 23 21 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 O O Nb O O O O Nb Nb O O O O Nb Nb O O Nb O O Nb Nb O O O O O Nb O O O O Nb O O O O O -0.9815 -0.9830 2.1166 -0.8695 -1.0043 -0.9920 -0.8763 2.2965 2.1581 -0.8692 -1.1865 -1.0977 -1.0049 2.1169 2.1581 -1.0046 -0.8769 2.2965 -1.0969 -1.0043 2.1595 2.1169 -0.9815 -0.8695 -1.0046 -0.9920 -0.8769 2.1594 -0.8693 -1.1864 -1.0970 -1.0043 2.1166 -0.9829 -1.0043 -0.8763 -1.0977 -1.0048 1.9507 1.9507 1.8772 1.9582 1.9431 1.9424 1.9581 1.8723 1.9024 1.9583 1.9245 1.9381 1.9434 1.8774 1.9024 1.9432 1.9580 1.8723 1.9382 1.9432 1.9013 1.8775 1.9507 1.9581 1.9432 1.9424 1.9580 1.9013 1.9583 1.9245 1.9382 1.9432 1.8772 1.9507 1.9431 1.9581 1.9381 1.9434 5.0046 5.0061 6.1373 4.8847 5.0370 5.0252 4.8917 6.0804 6.0959 4.8843 5.2381 5.1340 5.0370 6.1372 6.0959 5.0370 4.8923 6.0804 5.1331 5.0367 6.0953 6.1372 5.0046 4.8847 5.0370 5.0252 4.8923 6.0953 4.8843 5.2382 5.1332 5.0367 6.1373 5.0061 5.0370 4.8917 5.1340 5.0369 0.0262 0.0262 2.8689 0.0267 0.0242 0.0244 0.0266 2.7508 2.8436 0.0267 0.0238 0.0256 0.0245 2.8685 2.8436 0.0244 0.0265 2.7508 0.0257 0.0244 2.8440 2.8684 0.0262 0.0267 0.0244 0.0244 0.0266 2.8440 0.0267 0.0238 0.0257 0.0244 2.8688 0.0262 0.0242 0.0266 0.0256 0.0245 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O Nb O O O O Nb Nb O O O O Nb Nb O O Nb O O Nb Nb O O O O O Nb O O O O Nb O O O O O -1.255431 -1.256682 2.973861 -1.168537 -1.290539 -1.286027 -1.171381 2.984386 2.950847 -1.168178 -1.480368 -1.356949 -1.290627 2.973508 2.950934 -1.290494 -1.172185 2.984378 -1.356296 -1.290341 2.951559 2.973469 -1.255407 -1.168579 -1.290511 -1.286009 -1.172174 2.951444 -1.168249 -1.480419 -1.356372 -1.290355 2.973832 -1.256655 -1.290489 -1.171365 -1.357015 -1.290586 -1.013066 -1.013795 2.286032 -0.960330 -1.068896 -1.056354 -0.949674 2.128101 2.228374 -0.959726 -0.876150 -1.052272 -1.067348 2.285681 2.228390 -1.067736 -0.950612 2.128088 -1.052738 -1.068086 2.228560 2.285702 -1.013046 -0.960416 -1.067657 -1.056306 -0.950576 2.228472 -0.959867 -0.875936 -1.052735 -1.068015 2.286056 -1.013766 -1.068982 -0.949635 -1.052258 -1.067478 -1.009421 -1.010539 2.332945 -0.903415 -1.128191 -1.132849 -0.885138 2.220213 2.290253 -0.903995 -0.905206 -1.164632 -1.124555 2.334498 2.290264 -1.124575 -0.887380 2.220198 -1.162518 -1.125287 2.289762 2.334520 -1.009373 -0.903488 -1.124555 -1.132809 -0.887341 2.289662 -0.904142 -0.905014 -1.162534 -1.125219 2.332966 -1.010488 -1.128253 -0.885099 -1.164636 -1.124631 -117.75756004 -140.03681512 -265.80542241 322.69130004 818.24067471 -661.97859135 -1178.16689744 530.38714134 -1360.77684493 -1348.62781605 -231.3341 332.8753 -134.7758 -278.1980 -45.8706 -357.3032 Jan28-2021 13:08:56 Nodes: 1 Procs: 1 Jan28-2021 13:08:57 Nodes: 1 Procs: 1 0 Jan28-2021 13:08:58 Nodes: 1 Procs: 1 Jan28-2021 13:08:58 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jan28-2021 13:09:00 Nodes: 2 Procs: 56 *** (NO TITLE) *** -6 -12.28629816 -12.84337606 -13.01209286 -13.05813367 -13.08081727 -13.09460274 -13.12495178 -13.12710877 -13.12892450 -13.12974876 -13.12993508 -13.13025323 -13.13039820 -13.13052245 -13.13057177 -13.13062858 -13.13063608 -13.13064952 GEOMETRY CONVERGED