ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar04-2024 19:23:53 Silicon (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.59 0.04 0.68 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 Mar04-2024 19:23:53 Nodes: 1 Procs: 1 Mar04-2024 19:23:54 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar04-2024 19:23:54 Silicon (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.75 0.02 0.81 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 Mar04-2024 19:23:53 Nodes: 1 Procs: 1 Mar04-2024 19:23:54 Nodes: 1 Procs: 1 0 Mar04-2024 19:23:54 Nodes: 1 Procs: 1 Mar04-2024 19:23:55 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar04-2024 19:23:56 Silicon (TZP, 1s frozen) kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 kimik2197 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.46 0.01 0.51 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 Mar04-2024 19:23:53 Nodes: 1 Procs: 1 Mar04-2024 19:23:54 Nodes: 1 Procs: 1 0 Mar04-2024 19:23:54 Nodes: 1 Procs: 1 Mar04-2024 19:23:55 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar04-2024 19:23:56 Nodes: 1 Procs: 1 Mar04-2024 19:23:56 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar04-2024 19:23:57 Silicon (TZP, 1s frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 1387.526899999999 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(-1/4)Del**2(Rho)) -0.3769353E-01 Diamond 0.5381939E-01 Metallicity 0.2068099E+01 Ellipticity 0.4314456E-01 Gb(Abramov) 0.3812135E-01 Vb(Abramov) -0.3854917E-01 Hb(Abramov) -0.4278184E-03 Ex_ueg -0.9837388E-02 Ec_ueg -0.1827632E-02 Delta_ex -0.1161451E-01 Delta_ec 0.4383341E-02 Delta_et -0.4331636E-01 Pxc 0.5382588E+01 Qxc -0.2649694E+01 3,-1 46 3 +1 -2.190781 1.115008 1.580847 Rho 0.2123687E-01 |GRAD(Rho)| 0.1803522E-16 GRAD(Rho)x 0.1232386E-16 GRAD(Rho)y -0.1316295E-16 GRAD(Rho)z -0.3582933E-18 Laplacian 0.7379409E-01 (-1/4)Del**2(Rho)) -0.1844852E-01 Diamond 0.6565194E-02 Metallicity 0.1520813E+01 Ellipticity -0.2418152E+01 Gb(Abramov) 0.1697514E-01 Vb(Abramov) -0.1550176E-01 Hb(Abramov) 0.1473383E-02 Ex_ueg -0.4343492E-02 Ec_ueg -0.9011797E-03 Delta_ex -0.4240226E-02 Delta_ec 0.9759854E-03 Delta_et -0.8367376E-02 Pxc 0.4819785E+01 Qxc -0.4344559E+01 3,+1 47 3 -1 -2.529968 1.207314 2.586454 Rho 0.7180143E-01 |GRAD(Rho)| 0.1043472E-13 GRAD(Rho)x 0.3315613E-14 GRAD(Rho)y -0.9256098E-14 GRAD(Rho)z 0.3494972E-14 Laplacian 0.2846033E+00 (-1/4)Del**2(Rho)) -0.7115083E-01 Diamond 0.2360693E+00 Metallicity 0.3003275E+01 Ellipticity 0.1812082E-01 Gb(Abramov) 0.8304813E-01 Vb(Abramov) -0.9494544E-01 Hb(Abramov) -0.1189730E-01 Ex_ueg -0.2204089E-01 Ec_ueg -0.3651400E-02 Delta_ex -0.2569448E-01 Delta_ec 0.8461176E-02 Delta_et -0.9777914E-01 Pxc 0.6036286E+01 Qxc -0.3036751E+01 3,-1 48 3 -1 -2.787005 2.309377 1.456864 Rho 0.1948661E+00 |GRAD(Rho)| 0.7651190E-13 GRAD(Rho)x 0.5511853E-14 GRAD(Rho)y 0.1841320E-13 GRAD(Rho)z -0.7405838E-13 Laplacian 0.7061146E+00 (-1/4)Del**2(Rho)) -0.1765287E+00 Diamond 0.1974742E+01 Metallicity 0.6391929E+01 Ellipticity 0.5558339E-01 Gb(Abramov) 0.3057455E+00 Vb(Abramov) -0.4349624E+00 Hb(Abramov) -0.1292169E+00 Ex_ueg -0.8343858E-01 Ec_ueg -0.1137519E-01 Delta_ex -0.8106537E-01 Delta_ec 0.1693470E-01 Delta_et -0.2329512E+00 Pxc 0.7335135E+01 Qxc -0.4786940E+01 3,-1 49 3 -1 -1.772229 2.785622 0.263961 Rho 0.1547172E+00 |GRAD(Rho)| 0.5502894E-12 GRAD(Rho)x -0.5163706E-12 GRAD(Rho)y -0.1227027E-12 GRAD(Rho)z 0.1453405E-12 Laplacian 0.6475137E+00 (-1/4)Del**2(Rho)) -0.1618784E+00 Diamond 0.1340643E+01 Metallicity 0.4745281E+01 Ellipticity 0.1973786E-01 Gb(Abramov) 0.2359454E+00 Vb(Abramov) -0.3100123E+00 Hb(Abramov) -0.7406695E-01 Ex_ueg -0.6134369E-01 Ec_ueg -0.8746164E-02 Delta_ex -0.6986603E-01 Delta_ec 0.1593963E-01 Delta_et -0.2122108E+00 Pxc 0.7013782E+01 Qxc -0.4383166E+01 3,-1 50 3 +1 1.572324 -2.202349 1.011127 Rho 0.2484236E-01 |GRAD(Rho)| 0.3486783E-15 GRAD(Rho)x -0.2314504E-15 GRAD(Rho)y -0.1902491E-15 GRAD(Rho)z 0.1783607E-15 Laplacian 0.9287242E-01 (-1/4)Del**2(Rho)) -0.2321811E-01 Diamond 0.9366706E-02 Metallicity 0.1569331E+01 Ellipticity -0.1963576E+01 Gb(Abramov) 0.2155155E-01 Vb(Abramov) -0.1988500E-01 Hb(Abramov) 0.1666555E-02 Ex_ueg -0.5353554E-02 Ec_ueg -0.1080780E-02 Delta_ex -0.5473469E-02 Delta_ec 0.1052950E-02 Delta_et -0.9403841E-02 Pxc 0.4953415E+01 Qxc -0.5198224E+01 3,+1 51 3 +1 -1.097880 -1.264960 0.227702 Rho 0.1049097E-01 |GRAD(Rho)| 0.9915095E-17 GRAD(Rho)x 0.9718856E-17 GRAD(Rho)y 0.2896853E-18 GRAD(Rho)z 0.1941400E-17 Laplacian 0.4201138E-01 (-1/4)Del**2(Rho)) -0.1050284E-01 Diamond 0.1390476E-02 Metallicity 0.8246552E+00 Ellipticity -0.1422352E+01 Gb(Abramov) 0.8445434E-02 Vb(Abramov) -0.6388023E-02 Hb(Abramov) 0.2057411E-02 Ex_ueg -0.1696183E-02 Ec_ueg -0.3903629E-03 Delta_ex -0.1990095E-02 Delta_ec 0.5392311E-03 Delta_et -0.3916766E-02 Pxc 0.4345143E+01 Qxc -0.3690616E+01 3,+1 52 3 -1 0.012736 -3.690608 0.018918 Rho 0.1693357E+00 |GRAD(Rho)| 0.4590406E-14 GRAD(Rho)x -0.3966770E-14 GRAD(Rho)y 0.7528666E-15 GRAD(Rho)z 0.2183976E-14 Laplacian 0.6283467E+00 (-1/4)Del**2(Rho)) -0.1570867E+00 Diamond 0.1485112E+01 Metallicity 0.5684098E+01 Ellipticity 0.5840405E-01 Gb(Abramov) 0.2535405E+00 Vb(Abramov) -0.3499942E+00 Hb(Abramov) -0.9645377E-01 Ex_ueg -0.6919105E-01 Ec_ueg -0.9692561E-02 Delta_ex -0.6963963E-01 Delta_ec 0.1564497E-01 Delta_et -0.2120355E+00 Pxc 0.7138572E+01 Qxc -0.4451247E+01 3,-1 53 3 +1 2.064928 1.339454 1.563159 Rho 0.2110417E-01 |GRAD(Rho)| 0.3298410E-16 GRAD(Rho)x 0.2046392E-16 GRAD(Rho)y 0.3604652E-17 GRAD(Rho)z 0.2561611E-16 Laplacian 0.7341635E-01 (-1/4)Del**2(Rho)) -0.1835409E-01 Diamond 0.6553882E-02 Metallicity 0.1512751E+01 Ellipticity -0.2470482E+01 Gb(Abramov) 0.1686359E-01 Vb(Abramov) -0.1537309E-01 Hb(Abramov) 0.1490501E-02 Ex_ueg -0.4307343E-02 Ec_ueg -0.8946399E-03 Delta_ex -0.4221991E-02 Delta_ec 0.9900972E-03 Delta_et -0.8467863E-02 Pxc 0.4814611E+01 Qxc -0.4264219E+01 3,+1 54 3 +1 0.416182 -2.687459 0.197898 Rho 0.2855517E-01 |GRAD(Rho)| 0.2900334E-12 GRAD(Rho)x -0.2736435E-12 GRAD(Rho)y -0.3979888E-13 GRAD(Rho)z 0.8749073E-13 Laplacian 0.1102426E+00 (-1/4)Del**2(Rho)) -0.2756066E-01 Diamond 0.1607775E-01 Metallicity 0.1667522E+01 Ellipticity -0.3370403E+01 Gb(Abramov) 0.2603344E-01 Vb(Abramov) -0.2450622E-01 Hb(Abramov) 0.1527220E-02 Ex_ueg -0.6446116E-02 Ec_ueg -0.1269325E-02 Delta_ex -0.6992781E-02 Delta_ec 0.1669588E-02 Delta_et -0.1524574E-01 Pxc 0.5078381E+01 Qxc -0.4188327E+01 3,+1 55 3 +1 0.130723 -2.447981 1.580705 Rho 0.2092436E-01 |GRAD(Rho)| 0.3656470E-16 GRAD(Rho)x -0.1068419E-16 GRAD(Rho)y -0.2313222E-16 GRAD(Rho)z 0.2622453E-16 Laplacian 0.7257297E-01 (-1/4)Del**2(Rho)) -0.1814324E-01 Diamond 0.6280994E-02 Metallicity 0.1508662E+01 Ellipticity -0.2363192E+01 Gb(Abramov) 0.1665750E-01 Vb(Abramov) -0.1517175E-01 Hb(Abramov) 0.1485745E-02 Ex_ueg -0.4258480E-02 Ec_ueg -0.8857866E-03 Delta_ex -0.4147027E-02 Delta_ec 0.9488565E-03 Delta_et -0.8112169E-02 Pxc 0.4807569E+01 Qxc -0.4370553E+01 3,+1 56 3 -1 0.210445 -2.798371 2.582966 Rho 0.7100591E-01 |GRAD(Rho)| 0.6773628E-13 GRAD(Rho)x 0.4344798E-13 GRAD(Rho)y 0.4005215E-13 GRAD(Rho)z 0.3311045E-13 Laplacian 0.2810487E+00 (-1/4)Del**2(Rho)) -0.7026219E-01 Diamond 0.2297655E+00 Metallicity 0.2985307E+01 Ellipticity 0.1779425E-01 Gb(Abramov) 0.8180049E-01 Vb(Abramov) -0.9333879E-01 Hb(Abramov) -0.1153830E-01 Ex_ueg -0.2171589E-01 Ec_ueg -0.3605289E-02 Delta_ex -0.2530472E-01 Delta_ec 0.8363434E-02 Delta_et -0.9639115E-01 Pxc 0.6023343E+01 Qxc -0.3025637E+01 3,-1 57 3 +1 0.993173 -0.177963 1.636660 Rho 0.7703280E-02 |GRAD(Rho)| 0.9834504E-17 GRAD(Rho)x 0.3523657E-17 GRAD(Rho)y 0.6396793E-17 GRAD(Rho)z 0.6586528E-17 Laplacian 0.3101825E-01 (-1/4)Del**2(Rho)) -0.7754561E-02 Diamond 0.7097532E-03 Metallicity 0.6675064E+00 Ellipticity -0.1365100E+01 Gb(Abramov) 0.6032411E-02 Vb(Abramov) -0.4310260E-02 Hb(Abramov) 0.1722151E-02 Ex_ueg -0.1123620E-02 Ec_ueg -0.2650388E-03 Delta_ex -0.1375799E-02 Delta_ec 0.4320601E-03 Delta_et -0.2874080E-02 Pxc 0.4239454E+01 Qxc -0.3184277E+01 3,+1 58 3 -1 -0.165094 -2.493569 0.568327 Rho 0.3910315E-01 |GRAD(Rho)| 0.4821438E-16 GRAD(Rho)x -0.2082833E-16 GRAD(Rho)y -0.4348307E-16 GRAD(Rho)z 0.1727418E-18 Laplacian 0.1501105E+00 (-1/4)Del**2(Rho)) -0.3752762E-01 Diamond 0.5338400E-01 Metallicity 0.2068021E+01 Ellipticity 0.4490724E-01 Gb(Abramov) 0.3795306E-01 Vb(Abramov) -0.3837851E-01 Hb(Abramov) -0.4254458E-03 Ex_ueg -0.9802435E-02 Ec_ueg -0.1822042E-02 Delta_ex -0.1155546E-01 Delta_ec 0.4363666E-02 Delta_et -0.4309098E-01 Pxc 0.5379917E+01 Qxc -0.2648108E+01 3,-1 59 3 +1 -0.552483 1.584071 0.227705 Rho 0.1046674E-01 |GRAD(Rho)| 0.2519808E-16 GRAD(Rho)x 0.1709482E-16 GRAD(Rho)y -0.1838739E-16 GRAD(Rho)z -0.2148076E-17 Laplacian 0.4200607E-01 (-1/4)Del**2(Rho)) -0.1050152E-01 Diamond 0.1386130E-02 Metallicity 0.8215874E+00 Ellipticity -0.1418975E+01 Gb(Abramov) 0.8438996E-02 Vb(Abramov) -0.6376477E-02 Hb(Abramov) 0.2062520E-02 Ex_ueg -0.1690962E-02 Ec_ueg -0.3892593E-03 Delta_ex -0.1988718E-02 Delta_ec 0.5393009E-03 Delta_et -0.3914925E-02 Pxc 0.4344050E+01 Qxc -0.3687586E+01 3,+1 60 3 +1 0.440593 1.553429 -1.284136 Rho 0.8480197E-02 |GRAD(Rho)| 0.4050211E-17 GRAD(Rho)x -0.9570568E-18 GRAD(Rho)y -0.1240225E-17 GRAD(Rho)z 0.3734982E-17 Laplacian 0.2732704E-01 (-1/4)Del**2(Rho)) -0.6831760E-02 Diamond 0.9299276E-03 Metallicity 0.8892636E+00 Ellipticity -0.3184520E+01 Gb(Abramov) 0.5567045E-02 Vb(Abramov) -0.4302331E-02 Hb(Abramov) 0.1264714E-02 Ex_ueg -0.1277202E-02 Ec_ueg -0.2996230E-03 Delta_ex -0.1341525E-02 Delta_ec 0.5586885E-03 Delta_et -0.3662763E-02 Pxc 0.4262697E+01 Qxc -0.2401204E+01 3,+1 61 3 -1 1.103567 -1.116378 -1.554642 Rho 0.8264477E-02 |GRAD(Rho)| 0.1066215E-16 GRAD(Rho)x -0.3037884E-17 GRAD(Rho)y -0.9942473E-17 GRAD(Rho)z -0.2366398E-17 Laplacian 0.2842230E-01 (-1/4)Del**2(Rho)) -0.7105575E-02 Diamond 0.1324792E-02 Metallicity 0.8190546E+00 Ellipticity 0.1647588E+01 Gb(Abramov) 0.5707026E-02 Vb(Abramov) -0.4308476E-02 Hb(Abramov) 0.1398549E-02 Ex_ueg -0.1234067E-02 Ec_ueg -0.2899930E-03 Delta_ex -0.1572583E-02 Delta_ec 0.9125991E-03 Delta_et -0.5752529E-02 Pxc 0.4255508E+01 Qxc -0.1723192E+01 3,-1 62 3 +1 1.657610 -0.316738 0.245260 Rho 0.1024302E-01 |GRAD(Rho)| 0.1510616E-16 GRAD(Rho)x -0.1433688E-16 GRAD(Rho)y 0.3448695E-17 GRAD(Rho)z 0.3279712E-17 Laplacian 0.4115703E-01 (-1/4)Del**2(Rho)) -0.1028926E-01 Diamond 0.1326444E-02 Metallicity 0.8088767E+00 Ellipticity -0.1417683E+01 Gb(Abramov) 0.8246628E-02 Vb(Abramov) -0.6203999E-02 Hb(Abramov) 0.2042629E-02 Ex_ueg -0.1642942E-02 Ec_ueg -0.3790804E-03 Delta_ex -0.1940380E-02 Delta_ec 0.5334352E-03 Delta_et -0.3847518E-02 Pxc 0.4334020E+01 Qxc -0.3637518E+01 3,+1 63 3 +1 1.115814 2.484872 0.989378 Rho 0.2426715E-01 |GRAD(Rho)| 0.7870313E-15 GRAD(Rho)x 0.4638048E-15 GRAD(Rho)y 0.4876685E-16 GRAD(Rho)z -0.6339757E-15 Laplacian 0.9028921E-01 (-1/4)Del**2(Rho)) -0.2257230E-01 Diamond 0.8622239E-02 Metallicity 0.1552418E+01 Ellipticity -0.1890188E+01 Gb(Abramov) 0.2088848E-01 Vb(Abramov) -0.1920465E-01 Hb(Abramov) 0.1683826E-02 Ex_ueg -0.5188918E-02 Ec_ueg -0.1051888E-02 Delta_ex -0.5264553E-02 Delta_ec 0.9848355E-03 Delta_et -0.8768391E-02 Pxc 0.4932959E+01 Qxc -0.5345617E+01 3,+1 64 3 +3 0.003298 -0.006932 1.974135 Rho 0.4085871E-02 |GRAD(Rho)| 0.7302558E-14 GRAD(Rho)x -0.6653015E-14 GRAD(Rho)y 0.7130158E-15 GRAD(Rho)z 0.2925123E-14 Laplacian 0.1612503E-01 (-1/4)Del**2(Rho)) -0.4031257E-02 Diamond 0.9010766E-04 Metallicity 0.4462591E+00 Ellipticity -0.4508616E-01 Gb(Abramov) 0.2987335E-02 Vb(Abramov) -0.1943414E-02 Hb(Abramov) 0.1043921E-02 Ex_ueg -0.4824266E-03 Ec_ueg -0.1077887E-03 Delta_ex -0.5326101E-03 Delta_ec 0.8115062E-04 Delta_et -0.5902026E-03 Pxc 0.4475669E+01 Qxc -0.6563229E+01 3,+3 65 3 -1 1.443702 -3.126511 -0.379907 Rho 0.1021927E+00 |GRAD(Rho)| 0.6341538E-15 GRAD(Rho)x 0.4841640E-15 GRAD(Rho)y 0.4090695E-15 GRAD(Rho)z 0.1995832E-16 Laplacian 0.3931792E+00 (-1/4)Del**2(Rho)) -0.9829480E-01 Diamond 0.5091851E+00 Metallicity 0.3914916E+01 Ellipticity 0.3043651E-01 Gb(Abramov) 0.1296659E+00 Vb(Abramov) -0.1610369E+00 Hb(Abramov) -0.3137105E-01 Ex_ueg -0.3528675E-01 Ec_ueg -0.5458069E-02 Delta_ex -0.3863059E-01 Delta_ec 0.1112542E-01 Delta_et -0.1390642E+00 Pxc 0.6465060E+01 Qxc -0.3472282E+01 3,-1 66 3 -1 2.204411 -2.591227 0.877448 Rho 0.4106557E-01 |GRAD(Rho)| 0.1336418E-14 GRAD(Rho)x 0.3979821E-16 GRAD(Rho)y 0.1232709E-15 GRAD(Rho)z -0.1330125E-14 Laplacian 0.1586281E+00 (-1/4)Del**2(Rho)) -0.3965703E-01 Diamond 0.6325546E-01 Metallicity 0.2123389E+01 Ellipticity 0.7864995E-01 Gb(Abramov) 0.4047256E-01 Vb(Abramov) -0.4128810E-01 Hb(Abramov) -0.8155371E-03 Ex_ueg -0.1046379E-01 Ec_ueg -0.1927316E-02 Delta_ex -0.1252670E-01 Delta_ec 0.4905601E-02 Delta_et -0.4912229E-01 Pxc 0.5429202E+01 Qxc -0.2553551E+01 3,-1 67 3 -1 2.189311 -2.268802 -1.284062 Rho 0.2330791E+00 |GRAD(Rho)| 0.1565204E-15 GRAD(Rho)x 0.4010193E-16 GRAD(Rho)y -0.4369335E-16 GRAD(Rho)z 0.1448494E-15 Laplacian 0.8591697E+00 (-1/4)Del**2(Rho)) -0.2147924E+00 Diamond 0.2938048E+01 Metallicity 0.7080104E+01 Ellipticity 0.1826839E-01 Gb(Abramov) 0.3966537E+00 Vb(Abramov) -0.5785150E+00 Hb(Abramov) -0.1818613E+00 Ex_ueg -0.1059390E+00 Ec_ueg -0.1396200E-01 Delta_ex -0.1030414E+00 Delta_ec 0.1918902E-01 Delta_et -0.2656979E+00 Pxc 0.7587670E+01 Qxc -0.5369809E+01 3,-1 68 3 +1 1.112690 -1.154965 -1.264477 Rho 0.8149467E-02 |GRAD(Rho)| 0.7734353E-14 GRAD(Rho)x -0.2274161E-14 GRAD(Rho)y 0.7249942E-14 GRAD(Rho)z -0.1444558E-14 Laplacian 0.2653515E-01 (-1/4)Del**2(Rho)) -0.6633788E-02 Diamond 0.8594426E-03 Metallicity 0.8570515E+00 Ellipticity -0.2943374E+01 Gb(Abramov) 0.5370108E-02 Vb(Abramov) -0.4106429E-02 Hb(Abramov) 0.1263680E-02 Ex_ueg -0.1211223E-02 Ec_ueg -0.2848673E-03 Delta_ex -0.1292457E-02 Delta_ec 0.5458425E-03 Delta_et -0.3537114E-02 Pxc 0.4251884E+01 Qxc -0.2367820E+01 3,+1 69 3 -1 1.594397 -2.415747 2.464284 Rho 0.1999042E+00 |GRAD(Rho)| 0.1377723E-15 GRAD(Rho)x 0.1174733E-15 GRAD(Rho)y -0.6415766E-16 GRAD(Rho)z 0.3263449E-16 Laplacian 0.7211146E+00 (-1/4)Del**2(Rho)) -0.1802786E+00 Diamond 0.2072022E+01 Metallicity 0.6530987E+01 Ellipticity 0.5128079E-01 Gb(Abramov) 0.3164187E+00 Vb(Abramov) -0.4525587E+00 Hb(Abramov) -0.1361400E+00 Ex_ueg -0.8632720E-01 Ec_ueg -0.1171161E-01 Delta_ex -0.8327535E-01 Delta_ec 0.1708483E-01 Delta_et -0.2352473E+00 Pxc 0.7371081E+01 Qxc -0.4874227E+01 3,-1 70 3 -1 1.331319 -1.909930 0.153353 Rho 0.7261559E-01 |GRAD(Rho)| 0.9724091E-16 GRAD(Rho)x 0.5265496E-16 GRAD(Rho)y -0.6281512E-16 GRAD(Rho)z -0.5232123E-16 Laplacian 0.2584967E+00 (-1/4)Del**2(Rho)) -0.6462418E-01 Diamond 0.2114798E+00 Metallicity 0.3369312E+01 Ellipticity 0.2147275E-01 Gb(Abramov) 0.7937262E-01 Vb(Abramov) -0.9412106E-01 Hb(Abramov) -0.1474844E-01 Ex_ueg -0.2237475E-01 Ec_ueg -0.3698660E-02 Delta_ex -0.2324191E-01 Delta_ec 0.7392055E-02 Delta_et -0.8546211E-01 Pxc 0.6049421E+01 Qxc -0.3144174E+01 3,-1 71 3 +1 -0.654918 -0.768907 1.637467 Rho 0.7745877E-02 |GRAD(Rho)| 0.3159837E-15 GRAD(Rho)x -0.2431865E-15 GRAD(Rho)y -0.3119792E-16 GRAD(Rho)z -0.1993306E-15 Laplacian 0.3120436E-01 (-1/4)Del**2(Rho)) -0.7801089E-02 Diamond 0.7174677E-03 Metallicity 0.6696517E+00 Ellipticity -0.1363980E+01 Gb(Abramov) 0.6071395E-02 Vb(Abramov) -0.4341701E-02 Hb(Abramov) 0.1729694E-02 Ex_ueg -0.1131912E-02 Ec_ueg -0.2669279E-03 Delta_ex -0.1384976E-02 Delta_ec 0.4328739E-03 Delta_et -0.2885101E-02 Pxc 0.4240515E+01 Qxc -0.3199490E+01 3,+1 72 3 -1 2.697102 -1.497543 -0.139241 Rho 0.1185857E+00 |GRAD(Rho)| 0.1323725E-15 GRAD(Rho)x 0.4005449E-16 GRAD(Rho)y 0.1204684E-15 GRAD(Rho)z 0.3748968E-16 Laplacian 0.5088646E+00 (-1/4)Del**2(Rho)) -0.1272162E+00 Diamond 0.7869113E+00 Metallicity 0.3876127E+01 Ellipticity 0.1896135E-01 Gb(Abramov) 0.1669951E+00 Vb(Abramov) -0.2067740E+00 Hb(Abramov) -0.3977894E-01 Ex_ueg -0.4302901E-01 Ec_ueg -0.6464056E-02 Delta_ex -0.5175475E-01 Delta_ec 0.1389008E-01 Delta_et -0.1785301E+00 Pxc 0.6656659E+01 Qxc -0.3726023E+01 3,-1 73 3 -1 -2.319253 -0.188290 0.148185 Rho 0.7337640E-01 |GRAD(Rho)| 0.2826730E-14 GRAD(Rho)x -0.2115466E-14 GRAD(Rho)y -0.1266942E-14 GRAD(Rho)z -0.1382050E-14 Laplacian 0.2606672E+00 (-1/4)Del**2(Rho)) -0.6516679E-01 Diamond 0.2160716E+00 Metallicity 0.3399806E+01 Ellipticity 0.2128045E-01 Gb(Abramov) 0.8037027E-01 Vb(Abramov) -0.9557375E-01 Hb(Abramov) -0.1520348E-01 Ex_ueg -0.2268786E-01 Ec_ueg -0.3742886E-02 Delta_ex -0.2349483E-01 Delta_ec 0.7442901E-02 Delta_et -0.8625770E-01 Pxc 0.6061596E+01 Qxc -0.3156676E+01 3,-1 74 3 -1 -1.828467 0.265224 1.780914 Rho 0.4590491E-01 |GRAD(Rho)| 0.2639191E-15 GRAD(Rho)x -0.2095920E-15 GRAD(Rho)y -0.8643826E-16 GRAD(Rho)z 0.1351034E-15 Laplacian 0.1785816E+00 (-1/4)Del**2(Rho)) -0.4464541E-01 Diamond 0.8043722E-01 Metallicity 0.2270953E+01 Ellipticity 0.4315550E-01 Gb(Abramov) 0.4666155E-01 Vb(Abramov) -0.4867768E-01 Hb(Abramov) -0.2016136E-02 Ex_ueg -0.1213940E-01 Ec_ueg -0.2189795E-02 Delta_ex -0.1437974E-01 Delta_ec 0.5310395E-02 Delta_et -0.5475039E-01 Pxc 0.5543625E+01 Qxc -0.2707848E+01 3,-1 75 3 -1 -1.307178 0.855383 3.060979 Rho 0.9056541E-01 |GRAD(Rho)| 0.1447416E-15 GRAD(Rho)x 0.9735119E-16 GRAD(Rho)y 0.9790007E-16 GRAD(Rho)z -0.4345618E-16 Laplacian 0.3803969E+00 (-1/4)Del**2(Rho)) -0.9509924E-01 Diamond 0.4218421E+00 Metallicity 0.3308619E+01 Ellipticity 0.1898416E-01 Gb(Abramov) 0.1158407E+00 Vb(Abramov) -0.1365821E+00 Hb(Abramov) -0.2074144E-01 Ex_ueg -0.3003780E-01 Ec_ueg -0.4757174E-02 Delta_ex -0.3627144E-01 Delta_ec 0.1091104E-01 Delta_et -0.1328931E+00 Pxc 0.6314211E+01 Qxc -0.3324289E+01 3,-1 76 3 +1 -0.334162 0.946987 1.630757 Rho 0.7847454E-02 |GRAD(Rho)| 0.1074356E-16 GRAD(Rho)x -0.8592302E-17 GRAD(Rho)y 0.2249720E-17 GRAD(Rho)z 0.6044427E-17 Laplacian 0.3172618E-01 (-1/4)Del**2(Rho)) -0.7931546E-02 Diamond 0.7426079E-03 Metallicity 0.6730954E+00 Ellipticity -0.1365252E+01 Gb(Abramov) 0.6177479E-02 Vb(Abramov) -0.4423411E-02 Hb(Abramov) 0.1754067E-02 Ex_ueg -0.1151746E-02 Ec_ueg -0.2714360E-03 Delta_ex -0.1412804E-02 Delta_ec 0.4401943E-03 Delta_et -0.2943694E-02 Pxc 0.4243160E+01 Qxc -0.3209500E+01 3,+1 77 3 +1 0.002846 -0.009826 3.132559 Rho 0.1020548E-01 |GRAD(Rho)| 0.1142063E-16 GRAD(Rho)x 0.9080624E-17 GRAD(Rho)y 0.6619002E-17 GRAD(Rho)z -0.2040079E-17 Laplacian 0.4749123E-01 (-1/4)Del**2(Rho)) -0.1187281E-01 Diamond 0.1521283E-02 Metallicity 0.6967152E+00 Ellipticity -0.1252547E+01 Gb(Abramov) 0.9293867E-02 Vb(Abramov) -0.6714925E-02 Hb(Abramov) 0.2578942E-02 Ex_ueg -0.1634919E-02 Ec_ueg -0.3773746E-03 Delta_ex -0.2236284E-02 Delta_ec 0.6144852E-03 Delta_et -0.4428945E-02 Pxc 0.4332351E+01 Qxc -0.3639281E+01 3,+1 78 3 -1 0.415801 1.528218 -1.557286 Rho 0.8576270E-02 |GRAD(Rho)| 0.1349353E-16 GRAD(Rho)x -0.4459628E-18 GRAD(Rho)y -0.1070480E-16 GRAD(Rho)z 0.8202667E-17 Laplacian 0.2930313E-01 (-1/4)Del**2(Rho)) -0.7325782E-02 Diamond 0.1399580E-02 Metallicity 0.8450128E+00 Ellipticity 0.1866397E+01 Gb(Abramov) 0.5915584E-02 Vb(Abramov) -0.4505387E-02 Hb(Abramov) 0.1410197E-02 Ex_ueg -0.1296531E-02 Ec_ueg -0.3039185E-03 Delta_ex -0.1617385E-02 Delta_ec 0.9116155E-03 Delta_et -0.5820457E-02 Pxc 0.4266049E+01 Qxc -0.1774197E+01 3,-1 79 3 -1 0.314698 1.597250 3.059052 Rho 0.1741521E+00 |GRAD(Rho)| 0.3392980E-15 GRAD(Rho)x 0.3245017E-15 GRAD(Rho)y -0.5706969E-16 GRAD(Rho)z -0.8102378E-16 Laplacian 0.7030372E+00 (-1/4)Del**2(Rho)) -0.1757593E+00 Diamond 0.1681508E+01 Metallicity 0.5323322E+01 Ellipticity 0.2427780E-01 Gb(Abramov) 0.2731101E+00 Vb(Abramov) -0.3704609E+00 Hb(Abramov) -0.9735081E-01 Ex_ueg -0.7182739E-01 Ec_ueg -0.1000713E-01 Delta_ex -0.7816246E-01 Delta_ec 0.1683855E-01 Delta_et -0.2274455E+00 Pxc 0.7177621E+01 Qxc -0.4641877E+01 3,-1 80 3 +1 -2.705785 -0.269098 1.001226 Rho 0.2462792E-01 |GRAD(Rho)| 0.3911796E-15 GRAD(Rho)x 0.5641700E-16 GRAD(Rho)y -0.3199678E-15 GRAD(Rho)z -0.2178514E-15 Laplacian 0.9187107E-01 (-1/4)Del**2(Rho)) -0.2296777E-01 Diamond 0.8989728E-02 Metallicity 0.1563678E+01 Ellipticity -0.1908779E+01 Gb(Abramov) 0.2129754E-01 Vb(Abramov) -0.1962732E-01 Hb(Abramov) 0.1670225E-02 Ex_ueg -0.5292026E-02 Ec_ueg -0.1069999E-02 Delta_ex -0.5382979E-02 Delta_ec 0.1008939E-02 Delta_et -0.9006791E-02 Pxc 0.4945825E+01 Qxc -0.5335289E+01 3,+1 81 3 -1 0.425359 0.478477 0.255313 Rho 0.1218837E+00 |GRAD(Rho)| 0.7067750E-13 GRAD(Rho)x -0.3936675E-13 GRAD(Rho)y -0.5046043E-13 GRAD(Rho)z -0.2998855E-13 Laplacian 0.5931901E+00 (-1/4)Del**2(Rho)) -0.1482975E+00 Diamond 0.1111181E+01 Metallicity 0.3480662E+01 Ellipticity 0.1421960E-01 Gb(Abramov) 0.1848939E+00 Vb(Abramov) -0.2214904E+00 Hb(Abramov) -0.3659642E-01 Ex_ueg -0.4463194E-01 Ec_ueg -0.6668788E-02 Delta_ex -0.6286855E-01 Delta_ec 0.1991493E-01 Delta_et -0.2635609E+00 Pxc 0.6692662E+01 Qxc -0.3156855E+01 3,-1 82 3 -1 1.233862 -1.075475 3.069476 Rho 0.1755149E+00 |GRAD(Rho)| 0.3706883E-11 GRAD(Rho)x 0.1235435E-11 GRAD(Rho)y 0.3476138E-11 GRAD(Rho)z 0.3621380E-12 Laplacian 0.7068066E+00 (-1/4)Del**2(Rho)) -0.1767016E+00 Diamond 0.1706510E+01 Metallicity 0.5364169E+01 Ellipticity 0.2473543E-01 Gb(Abramov) 0.2757773E+00 Vb(Abramov) -0.3748531E+00 Hb(Abramov) -0.9907571E-01 Ex_ueg -0.7257777E-01 Ec_ueg -0.1009638E-01 Delta_ex -0.7873653E-01 Delta_ec 0.1689539E-01 Delta_et -0.2284039E+00 Pxc 0.7188495E+01 Qxc -0.4660238E+01 3,-1 83 3 -1 -1.537892 -0.382733 -1.561595 Rho 0.8617653E-02 |GRAD(Rho)| 0.2770974E-17 GRAD(Rho)x -0.1460285E-17 GRAD(Rho)y -0.2280636E-17 GRAD(Rho)z 0.5869938E-18 Laplacian 0.2963545E-01 (-1/4)Del**2(Rho)) -0.7408861E-02 Diamond 0.1445200E-02 Metallicity 0.8422675E+00 Ellipticity 0.1642393E+01 Gb(Abramov) 0.5979281E-02 Vb(Abramov) -0.4549701E-02 Hb(Abramov) 0.1429580E-02 Ex_ueg -0.1304879E-02 Ec_ueg -0.3057700E-03 Delta_ex -0.1646598E-02 Delta_ec 0.9384170E-03 Delta_et -0.5994088E-02 Pxc 0.4267519E+01 Qxc -0.1754655E+01 3,-1 84 3 +1 -1.574309 -0.375423 -1.262894 Rho 0.8490601E-02 |GRAD(Rho)| 0.3148768E-17 GRAD(Rho)x -0.2782830E-17 GRAD(Rho)y -0.1471514E-17 GRAD(Rho)z -0.7245243E-19 Laplacian 0.2742939E-01 (-1/4)Del**2(Rho)) -0.6857347E-02 Diamond 0.9204856E-03 Metallicity 0.8877577E+00 Ellipticity -0.2952353E+01 Gb(Abramov) 0.5586175E-02 Vb(Abramov) -0.4315003E-02 Hb(Abramov) 0.1271172E-02 Ex_ueg -0.1279292E-02 Ec_ueg -0.3000880E-03 Delta_ex -0.1340301E-02 Delta_ec 0.5489333E-03 Delta_et -0.3606690E-02 Pxc 0.4263056E+01 Qxc -0.2441646E+01 3,+1 85 3 -1 -3.343116 -0.613913 0.868749 Rho 0.3939565E-01 |GRAD(Rho)| 0.5901540E-14 GRAD(Rho)x -0.2938628E-14 GRAD(Rho)y 0.4064044E-14 GRAD(Rho)z 0.3110657E-14 Laplacian 0.1518045E+00 (-1/4)Del**2(Rho)) -0.3795112E-01 Diamond 0.5719972E-01 Metallicity 0.2070502E+01 Ellipticity 0.9217391E-01 Gb(Abramov) 0.3839706E-01 Vb(Abramov) -0.3884300E-01 Hb(Abramov) -0.4459407E-03 Ex_ueg -0.9900324E-02 Ec_ueg -0.1837689E-02 Delta_ex -0.1186527E-01 Delta_ec 0.4694310E-02 Delta_et -0.4647919E-01 Pxc 0.5387378E+01 Qxc -0.2527586E+01 3,-1 86 3 -1 -1.544420 -0.539623 3.066172 Rho 0.1741676E+00 |GRAD(Rho)| 0.6341036E-15 GRAD(Rho)x 0.7106945E-16 GRAD(Rho)y -0.6298130E-15 GRAD(Rho)z 0.1928863E-16 Laplacian 0.7033837E+00 (-1/4)Del**2(Rho)) -0.1758459E+00 Diamond 0.1683545E+01 Metallicity 0.5321487E+01 Ellipticity 0.2475045E-01 Gb(Abramov) 0.2731909E+00 Vb(Abramov) -0.3705359E+00 Hb(Abramov) -0.9734500E-01 Ex_ueg -0.7183589E-01 Ec_ueg -0.1000814E-01 Delta_ex -0.7821112E-01 Delta_ec 0.1686145E-01 Delta_et -0.2278006E+00 Pxc 0.7177745E+01 Qxc -0.4638458E+01 3,-1 87 3 -1 -1.258646 -4.386559 0.377854 Rho 0.2305921E+00 |GRAD(Rho)| 0.1341018E-14 GRAD(Rho)x -0.5878002E-15 GRAD(Rho)y -0.1193815E-14 GRAD(Rho)z -0.1662082E-15 Laplacian 0.8467490E+00 (-1/4)Del**2(Rho)) -0.2116873E+00 Diamond 0.2842940E+01 Metallicity 0.7056659E+01 Ellipticity 0.3867333E-02 Gb(Abramov) 0.3900923E+00 Vb(Abramov) -0.5684973E+00 Hb(Abramov) -0.1784050E+00 Ex_ueg -0.1044346E+00 Ec_ueg -0.1379120E-01 Delta_ex -0.1011818E+00 Delta_ec 0.1881547E-01 Delta_et -0.2597517E+00 Pxc 0.7572553E+01 Qxc -0.5377589E+01 3,-1 88 3 -1 -0.611510 -3.566872 1.442141 Rho 0.1949786E+00 |GRAD(Rho)| 0.5377425E-15 GRAD(Rho)x 0.2774338E-15 GRAD(Rho)y 0.4597623E-15 GRAD(Rho)z 0.2856873E-16 Laplacian 0.7070632E+00 (-1/4)Del**2(Rho)) -0.1767658E+00 Diamond 0.1977326E+01 Metallicity 0.6389495E+01 Ellipticity 0.5558975E-01 Gb(Abramov) 0.3060846E+00 Vb(Abramov) -0.4354034E+00 Hb(Abramov) -0.1293188E+00 Ex_ueg -0.8350280E-01 Ec_ueg -0.1138269E-01 Delta_ex -0.8117605E-01 Delta_ec 0.1693676E-01 Delta_et -0.2329327E+00 Pxc 0.7335947E+01 Qxc -0.4792891E+01 3,-1 89 3 -1 -1.527902 -2.921344 0.256481 Rho 0.1552011E+00 |GRAD(Rho)| 0.6721203E-15 GRAD(Rho)x -0.5840326E-15 GRAD(Rho)y 0.3063142E-15 GRAD(Rho)z -0.1297045E-15 Laplacian 0.6505424E+00 (-1/4)Del**2(Rho)) -0.1626356E+00 Diamond 0.1353309E+01 Metallicity 0.4747835E+01 Ellipticity 0.1969355E-01 Gb(Abramov) 0.2371182E+00 Vb(Abramov) -0.3116009E+00 Hb(Abramov) -0.7448264E-01 Ex_ueg -0.6159964E-01 Ec_ueg -0.8777287E-02 Delta_ex -0.7025990E-01 Delta_ec 0.1602418E-01 Delta_et -0.2134778E+00 Pxc 0.7018073E+01 Qxc -0.4384617E+01 3,-1 90 3 -1 0.991298 2.100702 0.135227 Rho 0.7366981E-01 |GRAD(Rho)| 0.7021551E-13 GRAD(Rho)x 0.1117467E-15 GRAD(Rho)y 0.6145440E-13 GRAD(Rho)z -0.3396414E-13 Laplacian 0.2610060E+00 (-1/4)Del**2(Rho)) -0.6525150E-01 Diamond 0.2174805E+00 Metallicity 0.3418052E+01 Ellipticity 0.2087170E-01 Gb(Abramov) 0.8067316E-01 Vb(Abramov) -0.9609483E-01 Hb(Abramov) -0.1542167E-01 Ex_ueg -0.2280891E-01 Ec_ueg -0.3759959E-02 Delta_ex -0.2354857E-01 Delta_ec 0.7450046E-02 Delta_et -0.8642133E-01 Pxc 0.6066266E+01 Qxc -0.3160862E+01 3,-1 91 3 -1 0.876049 3.020998 -1.320008 Rho 0.2335296E+00 |GRAD(Rho)| 0.2440971E-14 GRAD(Rho)x 0.2256021E-15 GRAD(Rho)y 0.4377670E-15 GRAD(Rho)z 0.2390774E-14 Laplacian 0.8556953E+00 (-1/4)Del**2(Rho)) -0.2139238E+00 Diamond 0.2937831E+01 Metallicity 0.7131769E+01 Ellipticity 0.1941198E-01 Gb(Abramov) 0.3968917E+00 Vb(Abramov) -0.5798597E+00 Hb(Abramov) -0.1829679E+00 Ex_ueg -0.1062122E+00 Ec_ueg -0.1399298E-01 Delta_ex -0.1027031E+00 Delta_ec 0.1914851E-01 Delta_et -0.2653624E+00 Pxc 0.7590390E+01 Qxc -0.5363502E+01 3,-1 92 3 -1 2.316610 1.588677 2.575426 Rho 0.7251241E-01 |GRAD(Rho)| 0.2357289E-14 GRAD(Rho)x -0.2084970E-14 GRAD(Rho)y 0.5785650E-15 GRAD(Rho)z 0.9354014E-15 Laplacian 0.2882029E+00 (-1/4)Del**2(Rho)) -0.7205073E-01 Diamond 0.2422595E+00 Metallicity 0.3014871E+01 Ellipticity 0.1798091E-01 Gb(Abramov) 0.8423776E-01 Vb(Abramov) -0.9642479E-01 Hb(Abramov) -0.1218703E-01 Ex_ueg -0.2233237E-01 Ec_ueg -0.3692667E-02 Delta_ex -0.2608527E-01 Delta_ec 0.8566602E-02 Delta_et -0.9923528E-01 Pxc 0.6047763E+01 Qxc -0.3044996E+01 3,-1 93 3 -1 1.134962 3.198931 0.859751 Rho 0.3793546E-01 |GRAD(Rho)| 0.1473641E-15 GRAD(Rho)x -0.8996469E-17 GRAD(Rho)y -0.7423542E-17 GRAD(Rho)z -0.1469018E-15 Laplacian 0.1456692E+00 (-1/4)Del**2(Rho)) -0.3641731E-01 Diamond 0.5213836E-01 Metallicity 0.2026070E+01 Ellipticity 0.1031648E+00 Gb(Abramov) 0.3657554E-01 Vb(Abramov) -0.3673377E-01 Hb(Abramov) -0.1582310E-03 Ex_ueg -0.9414103E-02 Ec_ueg -0.1759740E-02 Delta_ex -0.1128060E-01 Delta_ec 0.4505238E-02 Delta_et -0.4414962E-01 Pxc 0.5349713E+01 Qxc -0.2503885E+01 3,-1 94 3 -1 2.249444 1.107954 0.567055 Rho 0.3831848E-01 |GRAD(Rho)| 0.2547578E-15 GRAD(Rho)x 0.1185545E-15 GRAD(Rho)y -0.3577915E-16 GRAD(Rho)z -0.2226347E-15 Laplacian 0.1470848E+00 (-1/4)Del**2(Rho)) -0.3677119E-01 Diamond 0.5078034E-01 Metallicity 0.2040449E+01 Ellipticity 0.5022997E-01 Gb(Abramov) 0.3701909E-01 Vb(Abramov) -0.3726698E-01 Hb(Abramov) -0.2478951E-03 Ex_ueg -0.9541047E-02 Ec_ueg -0.1780147E-02 Delta_ex -0.1125920E-01 Delta_ec 0.4264745E-02 Delta_et -0.4188407E-01 Pxc 0.5359695E+01 Qxc -0.2640065E+01 3,-1 95 3 -1 3.398031 1.263134 1.441606 Rho 0.1945421E+00 |GRAD(Rho)| 0.1901539E-13 GRAD(Rho)x -0.5637357E-14 GRAD(Rho)y 0.3698539E-14 GRAD(Rho)z -0.1777994E-13 Laplacian 0.7054357E+00 (-1/4)Del**2(Rho)) -0.1763589E+00 Diamond 0.1967827E+01 Metallicity 0.6380358E+01 Ellipticity 0.5597385E-01 Gb(Abramov) 0.3051115E+00 Vb(Abramov) -0.4338640E+00 Hb(Abramov) -0.1287525E+00 Ex_ueg -0.8325363E-01 Ec_ueg -0.1135361E-01 Delta_ex -0.8094567E-01 Delta_ec 0.1691247E-01 Delta_et -0.2325653E+00 Pxc 0.7332792E+01 Qxc -0.4786153E+01 3,-1 96 3 -1 3.196648 1.849945 0.008078 Rho 0.1692210E+00 |GRAD(Rho)| 0.1164241E-14 GRAD(Rho)x 0.8021605E-15 GRAD(Rho)y -0.8233702E-15 GRAD(Rho)z 0.1845448E-15 Laplacian 0.6283150E+00 (-1/4)Del**2(Rho)) -0.1570787E+00 Diamond 0.1483567E+01 Metallicity 0.5677965E+01 Ellipticity 0.5788512E-01 Gb(Abramov) 0.2533671E+00 Vb(Abramov) -0.3496555E+00 Hb(Abramov) -0.9628836E-01 Ex_ueg -0.6912853E-01 Ec_ueg -0.9685082E-02 Delta_ex -0.6962213E-01 Delta_ec 0.1564295E-01 Delta_et -0.2119801E+00 Pxc 0.7137629E+01 Qxc -0.4450703E+01 3,-1 97 3 +1 2.134716 1.685905 0.195817 Rho 0.2847893E-01 |GRAD(Rho)| 0.4121808E-16 GRAD(Rho)x 0.3075109E-16 GRAD(Rho)y -0.2477787E-16 GRAD(Rho)z -0.1180499E-16 Laplacian 0.1098754E+00 (-1/4)Del**2(Rho)) -0.2746885E-01 Diamond 0.1573612E-01 Metallicity 0.1665656E+01 Ellipticity -0.3158823E+01 Gb(Abramov) 0.2593818E-01 Vb(Abramov) -0.2440750E-01 Hb(Abramov) 0.1530673E-02 Ex_ueg -0.6423177E-02 Ec_ueg -0.1265419E-02 Delta_ex -0.6943484E-02 Delta_ec 0.1626703E-02 Delta_et -0.1485066E-01 Pxc 0.5075930E+01 Qxc -0.4268439E+01 3,+1 98 3 -1 1.286000 2.592720 2.458618 Rho 0.2017848E+00 |GRAD(Rho)| 0.3178753E-14 GRAD(Rho)x 0.2910361E-14 GRAD(Rho)y -0.1224010E-14 GRAD(Rho)z -0.3688727E-15 Laplacian 0.7287031E+00 (-1/4)Del**2(Rho)) -0.1821758E+00 Diamond 0.2115775E+01 Metallicity 0.6564623E+01 Ellipticity 0.5087957E-01 Gb(Abramov) 0.3207697E+00 Vb(Abramov) -0.4593637E+00 Hb(Abramov) -0.1385940E+00 Ex_ueg -0.8741169E-01 Ec_ueg -0.1183754E-01 Delta_ex -0.8434106E-01 Delta_ec 0.1719969E-01 Delta_et -0.2369434E+00 Pxc 0.7384278E+01 Qxc -0.4903637E+01 3,-1 99 3 -1 1.988391 2.796908 -0.407922 Rho 0.1023945E+00 |GRAD(Rho)| 0.7838629E-13 GRAD(Rho)x 0.7519816E-13 GRAD(Rho)y -0.2210597E-13 GRAD(Rho)z -0.9864137E-15 Laplacian 0.3946304E+00 (-1/4)Del**2(Rho)) -0.9865759E-01 Diamond 0.5122127E+00 Metallicity 0.3913368E+01 Ellipticity 0.3105645E-01 Gb(Abramov) 0.1301190E+00 Vb(Abramov) -0.1615803E+00 Hb(Abramov) -0.3146137E-01 Ex_ueg -0.3537970E-01 Ec_ueg -0.5470332E-02 Delta_ex -0.3878981E-01 Delta_ec 0.1115958E-01 Delta_et -0.1395434E+00 Pxc 0.6467560E+01 Qxc -0.3475920E+01 3,-1 100 3 -1 1.146687 1.448909 1.772761 Rho 0.4552080E-01 |GRAD(Rho)| 0.1906636E-14 GRAD(Rho)x 0.8555207E-16 GRAD(Rho)y 0.6419120E-15 GRAD(Rho)z 0.1793290E-14 Laplacian 0.1771513E+00 (-1/4)Del**2(Rho)) -0.4428781E-01 Diamond 0.7895314E-01 Metallicity 0.2257453E+01 Ellipticity 0.4257580E-01 Gb(Abramov) 0.4618815E-01 Vb(Abramov) -0.4808849E-01 Hb(Abramov) -0.1900340E-02 Ex_ueg -0.1200415E-01 Ec_ueg -0.2168818E-02 Delta_ex -0.1423785E-01 Delta_ec 0.5273984E-02 Delta_et -0.5425548E-01 Pxc 0.5534882E+01 Qxc -0.2699638E+01 3,-1 101 3 -1 4.440212 1.112854 0.385790 Rho 0.2310426E+00 |GRAD(Rho)| 0.1325352E-14 GRAD(Rho)x -0.1298983E-14 GRAD(Rho)y -0.1320694E-15 GRAD(Rho)z 0.2275063E-15 Laplacian 0.8466766E+00 (-1/4)Del**2(Rho)) -0.2116691E+00 Diamond 0.2850854E+01 Metallicity 0.7080257E+01 Ellipticity 0.3587289E-02 Gb(Abramov) 0.3908914E+00 Vb(Abramov) -0.5701137E+00 Hb(Abramov) -0.1792223E+00 Ex_ueg -0.1047067E+00 Ec_ueg -0.1382211E-01 Delta_ex -0.1012328E+00 Delta_ec 0.1881787E-01 Delta_et -0.2598684E+00 Pxc 0.7575304E+01 Qxc -0.5379613E+01 3,-1 102 3 -1 3.310048 0.137392 0.272160 Rho 0.1562825E+00 |GRAD(Rho)| 0.4654524E-15 GRAD(Rho)x -0.2209062E-16 GRAD(Rho)y 0.4550939E-15 GRAD(Rho)z 0.9511841E-16 Laplacian 0.6550014E+00 (-1/4)Del**2(Rho)) -0.1637504E+00 Diamond 0.1373827E+01 Metallicity 0.4770399E+01 Ellipticity 0.1973363E-01 Gb(Abramov) 0.2393593E+00 Vb(Abramov) -0.3149683E+00 Hb(Abramov) -0.7560896E-01 Ex_ueg -0.6217256E-01 Ec_ueg -0.8846888E-02 Delta_ex -0.7086185E-01 Delta_ec 0.1610278E-01 Delta_et -0.2147070E+00 Pxc 0.7027619E+01 Qxc -0.4400596E+01 3,-1 103 3 -1 -2.530729 0.320329 3.817565 Rho 0.2253024E+00 |GRAD(Rho)| 0.6933131E-15 GRAD(Rho)x -0.3223333E-15 GRAD(Rho)y 0.1335195E-15 GRAD(Rho)z 0.5991301E-15 Laplacian 0.8253093E+00 (-1/4)Del**2(Rho)) -0.2063273E+00 Diamond 0.2699700E+01 Metallicity 0.6965294E+01 Ellipticity 0.5849096E-02 Gb(Abramov) 0.3770733E+00 Vb(Abramov) -0.5478193E+00 Hb(Abramov) -0.1707460E+00 Ex_ueg -0.1012526E+00 Ec_ueg -0.1342903E-01 Delta_ex -0.9805612E-01 Delta_ec 0.1851518E-01 Delta_et -0.2555521E+00 Pxc 0.7539829E+01 Qxc -0.5295986E+01 3,-1 104 3 -1 -0.629437 0.133229 0.259463 Rho 0.1213996E+00 |GRAD(Rho)| 0.2215680E-15 GRAD(Rho)x 0.1770762E-15 GRAD(Rho)y -0.6763433E-16 GRAD(Rho)z -0.1147257E-15 Laplacian 0.5888524E+00 (-1/4)Del**2(Rho)) -0.1472131E+00 Diamond 0.1096688E+01 Metallicity 0.3483124E+01 Ellipticity 0.1289550E-01 Gb(Abramov) 0.1836023E+00 Vb(Abramov) -0.2199915E+00 Hb(Abramov) -0.3638920E-01 Ex_ueg -0.4439575E-01 Ec_ueg -0.6638691E-02 Delta_ex -0.6233830E-01 Delta_ec 0.1976009E-01 Delta_et -0.2612578E+00 Pxc 0.6687426E+01 Qxc -0.3154758E+01 3,-1 105 3 -1 -0.050086 3.065728 -0.170950 Rho 0.1178091E+00 |GRAD(Rho)| 0.2608909E-15 GRAD(Rho)x -0.2569559E-15 GRAD(Rho)y -0.4398684E-16 GRAD(Rho)z -0.1014407E-16 Laplacian 0.5040666E+00 (-1/4)Del**2(Rho)) -0.1260167E+00 Diamond 0.7719770E+00 Metallicity 0.3870406E+01 Ellipticity 0.1857782E-01 Gb(Abramov) 0.1653004E+00 Vb(Abramov) -0.2045841E+00 Hb(Abramov) -0.3928372E-01 Ex_ueg -0.4265371E-01 Ec_ueg -0.6415957E-02 Delta_ex -0.5116801E-01 Delta_ec 0.1374614E-01 Delta_et -0.1764185E+00 Pxc 0.6648066E+01 Qxc -0.3722355E+01 3,-1 106 3 -1 -0.095837 -1.571100 3.068597 Rho 0.9168005E-01 |GRAD(Rho)| 0.2729659E-15 GRAD(Rho)x -0.2513248E-15 GRAD(Rho)y 0.5996146E-16 GRAD(Rho)z 0.8803891E-16 Laplacian 0.3850487E+00 (-1/4)Del**2(Rho)) -0.9626219E-01 Diamond 0.4334660E+00 Metallicity 0.3335971E+01 Ellipticity 0.1915148E-01 Gb(Abramov) 0.1176961E+00 Vb(Abramov) -0.1391300E+00 Hb(Abramov) -0.2143391E-01 Ex_ueg -0.3053174E-01 Ec_ueg -0.4823878E-02 Delta_ex -0.3682027E-01 Delta_ec 0.1101925E-01 Delta_et -0.1345609E+00 Pxc 0.6329293E+01 Qxc -0.3341451E+01 3,-1 107 3 -1 0.680345 -1.715776 1.781928 Rho 0.4440611E-01 |GRAD(Rho)| 0.7829409E-16 GRAD(Rho)x 0.5012445E-16 GRAD(Rho)y -0.2803330E-16 GRAD(Rho)z -0.5321315E-16 Laplacian 0.1724371E+00 (-1/4)Del**2(Rho)) -0.4310927E-01 Diamond 0.7418101E-01 Metallicity 0.2225293E+01 Ellipticity 0.4912708E-01 Gb(Abramov) 0.4472797E-01 Vb(Abramov) -0.4634667E-01 Hb(Abramov) -0.1618700E-02 Ex_ueg -0.1161383E-01 Ec_ueg -0.2108081E-02 Delta_ex -0.1376711E-01 Delta_ec 0.5123378E-02 Delta_et -0.5235858E-01 Pxc 0.5509195E+01 Qxc -0.2687115E+01 3,-1 108 3 -1 1.124835 4.022762 -0.299487 Rho 0.2275067E+00 |GRAD(Rho)| 0.9002120E-15 GRAD(Rho)x -0.1585239E-15 GRAD(Rho)y -0.8812395E-15 GRAD(Rho)z -0.9310586E-16 Laplacian 0.8262904E+00 (-1/4)Del**2(Rho)) -0.2065726E+00 Diamond 0.2753737E+01 Metallicity 0.7070838E+01 Ellipticity 0.3507842E-01 Gb(Abramov) 0.3811553E+00 Vb(Abramov) -0.5557380E+00 Hb(Abramov) -0.1745827E+00 Ex_ueg -0.1025756E+00 Ec_ueg -0.1357977E-01 Delta_ex -0.9852960E-01 Delta_ec 0.1867881E-01 Delta_et -0.2587326E+00 Pxc 0.7553561E+01 Qxc -0.5274939E+01 3,-1 109 3 -1 -3.061828 -0.738555 -1.303773 Rho 0.2332542E+00 |GRAD(Rho)| 0.3165145E-14 GRAD(Rho)x -0.3061502E-14 GRAD(Rho)y 0.6734166E-15 GRAD(Rho)z 0.4380177E-15 Laplacian 0.8570837E+00 (-1/4)Del**2(Rho)) -0.2142709E+00 Diamond 0.2936023E+01 Metallicity 0.7106224E+01 Ellipticity 0.1887638E-01 Gb(Abramov) 0.3966235E+00 Vb(Abramov) -0.5789761E+00 Hb(Abramov) -0.1823526E+00 Ex_ueg -0.1060452E+00 Ec_ueg -0.1397404E-01 Delta_ex -0.1028249E+00 Delta_ec 0.1916251E-01 Delta_et -0.2654425E+00 Pxc 0.7588728E+01 Qxc -0.5365940E+01 3,-1 110 3 -1 -2.889662 -0.186167 2.461780 Rho 0.2011163E+00 |GRAD(Rho)| 0.6676049E-14 GRAD(Rho)x -0.5856914E-14 GRAD(Rho)y 0.5629720E-15 GRAD(Rho)z -0.3154242E-14 Laplacian 0.7255777E+00 (-1/4)Del**2(Rho)) -0.1813944E+00 Diamond 0.2099243E+01 Metallicity 0.6556538E+01 Ellipticity 0.5162866E-01 Gb(Abramov) 0.3191495E+00 Vb(Abramov) -0.4569046E+00 Hb(Abramov) -0.1377551E+00 Ex_ueg -0.8702579E-01 Ec_ueg -0.1179275E-01 Delta_ex -0.8391452E-01 Delta_ec 0.1715262E-01 Delta_et -0.2362682E+00 Pxc 0.7379600E+01 Qxc -0.4892228E+01 3,-1 111 3 -1 2.939061 -2.994401 -0.272346 Rho 0.2272115E+00 |GRAD(Rho)| 0.6117705E-15 GRAD(Rho)x -0.5609662E-15 GRAD(Rho)y 0.2271404E-15 GRAD(Rho)z -0.8937214E-16 Laplacian 0.8279103E+00 (-1/4)Del**2(Rho)) -0.2069776E+00 Diamond 0.2752688E+01 Metallicity 0.7041747E+01 Ellipticity 0.3473887E-01 Gb(Abramov) 0.3808990E+00 Vb(Abramov) -0.5548204E+00 Hb(Abramov) -0.1739214E+00 Ex_ueg -0.1023982E+00 Ec_ueg -0.1355956E-01 Delta_ex -0.9867727E-01 Delta_ec 0.1870055E-01 Delta_et -0.2589270E+00 Pxc 0.7551730E+01 Qxc -0.5276705E+01 3,-1 112 3 -1 1.406717 0.698093 3.061732 Rho 0.8917464E-01 |GRAD(Rho)| 0.1510281E-15 GRAD(Rho)x 0.9859464E-18 GRAD(Rho)y 0.1464554E-15 GRAD(Rho)z -0.3686923E-16 Laplacian 0.3750396E+00 (-1/4)Del**2(Rho)) -0.9375989E-01 Diamond 0.4082682E+00 Metallicity 0.3270431E+01 Ellipticity 0.1880569E-01 Gb(Abramov) 0.1136125E+00 Vb(Abramov) -0.1334651E+00 Hb(Abramov) -0.1985258E-01 Ex_ueg -0.2942435E-01 Ec_ueg -0.4674097E-02 Delta_ex -0.3563554E-01 Delta_ec 0.1079556E-01 Delta_et -0.1310584E+00 Pxc 0.6295194E+01 Qxc -0.3300944E+01 3,-1 113 3 -1 1.547964 2.027085 3.812666 Rho 0.2252223E+00 |GRAD(Rho)| 0.3764817E-15 GRAD(Rho)x -0.1536586E-15 GRAD(Rho)y 0.1816039E-17 GRAD(Rho)z -0.3436921E-15 Laplacian 0.8250061E+00 (-1/4)Del**2(Rho)) -0.2062515E+00 Diamond 0.2697930E+01 Metallicity 0.6963725E+01 Ellipticity 0.6067615E-02 Gb(Abramov) 0.3768808E+00 Vb(Abramov) -0.5475102E+00 Hb(Abramov) -0.1706293E+00 Ex_ueg -0.1012046E+00 Ec_ueg -0.1342356E-01 Delta_ex -0.9801323E-01 Delta_ec 0.1851416E-01 Delta_et -0.2555495E+00 Pxc 0.7539327E+01 Qxc -0.5293959E+01 3,-1 114 3 -1 -3.175868 3.286654 0.400716 Rho 0.2306269E+00 |GRAD(Rho)| 0.2532305E-15 GRAD(Rho)x 0.1106428E-15 GRAD(Rho)y 0.2230204E-15 GRAD(Rho)z -0.4632254E-16 Laplacian 0.8470362E+00 (-1/4)Del**2(Rho)) -0.2117591E+00 Diamond 0.2844463E+01 Metallicity 0.7056043E+01 Ellipticity 0.4089527E-02 Gb(Abramov) 0.3902029E+00 Vb(Abramov) -0.5686467E+00 Hb(Abramov) -0.1784438E+00 Ex_ueg -0.1044556E+00 Ec_ueg -0.1379359E-01 Delta_ex -0.1012204E+00 Delta_ec 0.1882143E-01 Delta_et -0.2598375E+00 Pxc 0.7572766E+01 Qxc -0.5377932E+01 3,-1 115 3 -1 0.197502 -0.606631 0.256681 Rho 0.1223958E+00 |GRAD(Rho)| 0.3738653E-16 GRAD(Rho)x 0.3420898E-16 GRAD(Rho)y 0.1448577E-16 GRAD(Rho)z -0.4202489E-17 Laplacian 0.5968920E+00 (-1/4)Del**2(Rho)) -0.1492230E+00 Diamond 0.1124354E+01 Metallicity 0.3483333E+01 Ellipticity 0.1357606E-01 Gb(Abramov) 0.1861142E+00 Vb(Abramov) -0.2230055E+00 Hb(Abramov) -0.3689123E-01 Ex_ueg -0.4488216E-01 Ec_ueg -0.6700647E-02 Delta_ex -0.6332844E-01 Delta_ec 0.2003502E-01 Delta_et -0.2654027E+00 Pxc 0.6698183E+01 Qxc -0.3160888E+01 3,-1 116 3 -1 0.979859 -2.357655 3.824858 Rho 0.2255327E+00 |GRAD(Rho)| 0.1038048E-15 GRAD(Rho)x -0.2088444E-16 GRAD(Rho)y 0.3206528E-16 GRAD(Rho)z -0.9649399E-16 Laplacian 0.8245166E+00 (-1/4)Del**2(Rho)) -0.2061291E+00 Diamond 0.2701573E+01 Metallicity 0.6983873E+01 Ellipticity 0.5581394E-02 Gb(Abramov) 0.3773494E+00 Vb(Abramov) -0.5485696E+00 Hb(Abramov) -0.1712202E+00 Ex_ueg -0.1013906E+00 Ec_ueg -0.1344477E-01 Delta_ex -0.9799454E-01 Delta_ec 0.1850380E-01 Delta_et -0.2554565E+00 Pxc 0.7541270E+01 Qxc -0.5295914E+01 3,-1 117 3 -1 -4.053337 -1.037093 -0.287160 Rho 0.2271242E+00 |GRAD(Rho)| 0.3022868E-14 GRAD(Rho)x -0.2940573E-14 GRAD(Rho)y 0.7002049E-15 GRAD(Rho)z -0.2172470E-16 Laplacian 0.8262007E+00 (-1/4)Del**2(Rho)) -0.2065502E+00 Diamond 0.2746383E+01 Metallicity 0.7051797E+01 Ellipticity 0.3524585E-01 Gb(Abramov) 0.3804584E+00 Vb(Abramov) -0.5543667E+00 Hb(Abramov) -0.1739083E+00 Ex_ueg -0.1023457E+00 Ec_ueg -0.1355359E-01 Delta_ex -0.9846741E-01 Delta_ec 0.1867064E-01 Delta_et -0.2585350E+00 Pxc 0.7551188E+01 Qxc -0.5273916E+01 3,-1 118 3 -1 -2.635113 -1.571252 -0.162974 Rho 0.1187844E+00 |GRAD(Rho)| 0.6712197E-13 GRAD(Rho)x -0.4002424E-13 GRAD(Rho)y 0.5078648E-13 GRAD(Rho)z -0.1800424E-13 Laplacian 0.5092663E+00 (-1/4)Del**2(Rho)) -0.1273166E+00 Diamond 0.7881574E+00 Metallicity 0.3883895E+01 Ellipticity 0.1875353E-01 Gb(Abramov) 0.1672917E+00 Vb(Abramov) -0.2072669E+00 Hb(Abramov) -0.3997517E-01 Ex_ueg -0.4312520E-01 Ec_ueg -0.6476373E-02 Delta_ex -0.5180310E-01 Delta_ec 0.1387230E-01 Delta_et -0.1783177E+00 Pxc 0.6658851E+01 Qxc -0.3734284E+01 3,-1 119 3 -1 -0.007500 0.004935 -0.680033 Rho 0.1725616E+00 |GRAD(Rho)| 0.7015722E-16 GRAD(Rho)x 0.2587203E-17 GRAD(Rho)y -0.4091257E-18 GRAD(Rho)z -0.7010831E-16 Laplacian 0.1098034E+01 (-1/4)Del**2(Rho)) -0.2745086E+00 Diamond 0.3030237E+01 Metallicity 0.3356636E+01 Ellipticity 0.1970387E-03 Gb(Abramov) 0.3365767E+00 Vb(Abramov) -0.3986447E+00 Hb(Abramov) -0.6206806E-01 Ex_ueg -0.7095408E-01 Ec_ueg -0.9903103E-02 Delta_ex -0.1253726E+00 Delta_ec 0.3274769E-01 Delta_et -0.4602372E+00 Pxc 0.7164834E+01 Qxc -0.3828440E+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 58 89 88 52 87 111 90 91 105 108 99 93 74 103 86 75 110 47 70 72 67 66 65 113 100 112 79 92 98 114 45 49 43 48 73 109 118 42 85 117 107 116 82 106 69 56 94 102 101 95 96 115 83 78 61 119 81 104 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 2.477092 1.869880 1.798216 1.853386 1.731295 1.738779 2.213613 1.726953 1.976540 1.738364 2.052619 2.475126 2.401202 1.741093 1.830075 2.090501 1.789778 2.193147 2.219199 1.973496 1.727570 2.440873 2.053623 1.741242 2.404710 2.096684 1.830184 2.188655 1.788379 1.731241 2.475718 1.871308 1.852596 1.798600 2.215158 1.727334 1.973006 2.052678 2.458756 1.738967 2.415560 1.740728 1.827456 2.085427 1.792144 2.197812 2.485965 1.867060 1.730574 1.799043 1.853595 1.703053 3.083599 3.088884 3.104554 1.563335 1.704710 1.706395 2.477689 1.870083 1.798522 1.853810 1.731323 1.738876 2.214130 1.726992 1.976901 1.738460 2.053530 2.475566 2.401828 1.741128 1.830569 2.090984 1.790098 2.194189 2.219770 1.973844 1.727610 2.441353 2.054544 1.741277 2.405221 2.097167 1.830675 2.189685 1.788684 1.731266 2.476307 1.871510 1.853011 1.798906 2.215761 1.727379 1.973348 2.053600 2.459205 1.739066 2.416064 1.740761 1.827939 2.085911 1.792486 2.198866 2.486559 1.867263 1.730604 1.799352 1.854024 1.703098 3.152291 3.163472 3.171233 1.563336 1.704763 1.706445 29 23 23 23 22 23 25 22 24 25 25 29 27 23 24 26 22 28 25 24 22 30 27 24 27 25 26 26 24 24 29 23 24 23 27 23 23 25 29 22 27 23 26 25 23 27 29 23 24 25 27 22 33 33 35 20 25 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 Mo O Mo Mo Mo Mo Mo O O Mo Mo Mo 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 2.3711 -0.7037 2.2138 2.2653 2.2171 2.2624 2.3719 -0.7356 -0.7086 2.2136 2.2663 2.3743 -1.1516 -0.9694 -1.1528 -1.1538 -0.6713 -0.9553 -0.7357 -0.9151 -0.7350 -0.9175 -0.6713 -0.9558 -0.9549 -0.7027 -0.9162 -0.6712 -0.8411 -0.7081 -0.8769 -0.9272 -0.8743 -0.9281 -0.8362 1.8616 -0.7035 -0.8758 -0.9272 -0.8328 -0.7090 1.8938 1.9767 2.0016 1.9620 2.0000 1.9639 1.8929 1.9726 1.9800 2.0008 1.9610 1.8923 1.9076 1.9096 1.9079 1.9080 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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 Mo O Mo Mo Mo Mo Mo O O Mo Mo Mo 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 3.125286 -0.971326 3.128507 3.145868 3.131952 3.144701 3.124804 -1.005915 -0.979320 3.130269 3.144712 3.125711 -1.204528 -1.049245 -1.205478 -1.206726 -0.958012 -1.232605 -1.005970 -1.185554 -1.005214 -1.187996 -0.957444 -1.233683 -1.231660 -0.970360 -1.186967 -0.957862 -1.111621 -0.978656 -1.130329 -1.178244 -1.128030 -1.179136 -1.107418 1.710782 -0.971078 -1.129372 -1.178477 -1.104497 -0.979867 2.347231 -0.735605 2.362368 2.358213 2.364191 2.357651 2.346615 -0.764955 -0.729079 2.362758 2.358808 2.347978 -0.948252 -1.006687 -0.948610 -0.948124 -0.724855 -0.955860 -0.764113 -0.925835 -0.764044 -0.925698 -0.723671 -0.956292 -0.955801 -0.734628 -0.925925 -0.725108 -0.904858 -0.727686 -0.895346 -0.938619 -0.894551 -0.940980 -0.900404 1.358572 -0.735756 -0.895016 -0.940086 -0.898228 -0.729711 2.389371 -0.702793 2.447525 2.421603 2.448805 2.421557 2.387932 -0.735371 -0.693898 2.448325 2.419609 2.388833 -0.930003 -0.992442 -0.924538 -0.930119 -0.733504 -1.071841 -0.733636 -1.002595 -0.733502 -1.005907 -0.731227 -1.075281 -1.072290 -0.704451 -1.005798 -0.735196 -0.949656 -0.691778 -0.905276 -0.995008 -0.902106 -1.000037 -0.943160 1.368575 -0.704017 -0.905136 -0.996712 -0.940859 -0.693997 0.23379195 0.01789539 -18.04299390 18.04451739 -5.64405175 0.16242078 -0.08182054 -5.98249780 0.16264742 11.62654955 -254.3733 323.7339 -130.3226 -267.3804 -20.3711 -348.7135 Mar04-2024 19:23:53 Nodes: 1 Procs: 1 Mar04-2024 19:23:54 Nodes: 1 Procs: 1 0 Mar04-2024 19:23:54 Nodes: 1 Procs: 1 Mar04-2024 19:23:55 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar04-2024 19:23:56 Nodes: 1 Procs: 1 Mar04-2024 19:23:56 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar04-2024 19:23:57 Nodes: 1 Procs: 24 *** (NO TITLE) *** -4 -12.77737311 -12.80398081 -12.80929042 -12.81328126 -12.81405506 -12.81419319 -12.81436653 -12.81466009 -12.81481385 -12.81488968 -12.81492702 -12.81496653 -12.81498512 GEOMETRY CONVERGED