ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr16-2024 05:06:52 Silicon (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.54 0.04 0.61 1 2 3 4 5 1 2 3 4 5 1 2.000 2.000 0.000 0.000 0.000 6.000 2.000 0.000 0.000 0.000 0.000 -139.491 -10.820 3.478 40.665 286.501 -95.429 -4.086 1.767 16.978 215.955 10.038 S S S S S P P P P P D S P S P P S D P S P S 1 1 2 2 3 3 1 4 4 5 5 2.00 6.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -139.4907 -95.4288 -10.8205 -4.0856 1.7668 3.4780 10.0377 16.9776 40.6653 215.9554 286.5008 1 Si -0.0000 4.0000 8.0000 0.0000 0.0000 Apr16-2024 05:06:52 Nodes: 1 Procs: 1 Apr16-2024 05:06:52 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr16-2024 05:06:53 Silicon (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.68 0.02 0.74 1 2 3 4 5 1 2 3 4 1 2 3 2.000 1.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 5.000 0.000 0.000 -64.342 -4.108 0.830 10.873 76.897 -38.592 -0.555 16.632 109.646 -3.733 3.575 29.703 S S S S S P P P P D D D S P S D P S D S P D S P 1 1 2 1 2 3 2 4 3 3 5 4 2.00 6.00 1.00 5.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -64.3424 -38.5925 -4.1076 -3.7334 -0.5546 0.8297 3.5751 10.8726 16.6324 29.7028 76.8968 109.6456 1 Mo 0.0000 3.0000 6.0000 5.0000 0.0000 Apr16-2024 05:06:52 Nodes: 1 Procs: 1 Apr16-2024 05:06:52 Nodes: 1 Procs: 1 0 Apr16-2024 05:06:53 Nodes: 1 Procs: 1 Apr16-2024 05:06:53 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr16-2024 05:06:54 Silicon (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.41 0.02 0.47 1 2 3 1 2 3 1 2.000 0.000 0.000 4.000 0.000 0.000 0.000 -24.020 24.654 804.880 -9.089 9.585 104.336 29.005 S S S P P P D S P P S D P S 1 1 2 2 1 3 3 2.00 4.00 0.00 0.00 0.00 0.00 0.00 -24.0201 -9.0888 9.5852 24.6539 29.0045 104.3364 804.8804 1 O -0.0000 2.0000 4.0000 0.0000 0.0000 Apr16-2024 05:06:52 Nodes: 1 Procs: 1 Apr16-2024 05:06:52 Nodes: 1 Procs: 1 0 Apr16-2024 05:06:53 Nodes: 1 Procs: 1 Apr16-2024 05:06:53 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr16-2024 05:06:54 Nodes: 1 Procs: 1 Apr16-2024 05:06:54 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr16-2024 05:06:55 Silicon (TZP, 1s frozen) kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.18 0.04 1.26 1 2 3 4 5 6 1 2 3 4 1 2 3 1 2 3 2.000 2.000 0.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 4.000 0.000 0.000 14.000 0.000 0.000 -78.652 -5.688 1.231 15.256 90.545 82874.614 -43.195 -0.500 20.662 126.921 -4.498 4.055 33.318 -33.668 62.370 473.510 S S S S S S P P P P D D D F F F S P F S D P S D S P D F S P F S 1 1 1 2 1 2 3 2 4 3 3 2 5 4 3 6 2.00 6.00 14.00 2.00 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -78.6522 -43.1946 -33.6680 -5.6882 -4.4976 -0.5002 1.2309 4.0549 15.2562 20.6620 33.3183 62.3697 90.5446 126.9207 473.5096 82874.6143 1 W -0.0000 4.0000 6.0000 4.0000 14.0000 Apr16-2024 05:06:52 Nodes: 1 Procs: 1 Apr16-2024 05:06:52 Nodes: 1 Procs: 1 0 Apr16-2024 05:06:53 Nodes: 1 Procs: 1 Apr16-2024 05:06:53 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr16-2024 05:06:54 Nodes: 1 Procs: 1 Apr16-2024 05:06:54 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr16-2024 05:06:55 Nodes: 1 Procs: 1 Apr16-2024 05:06:56 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Apr16-2024 05:06:57 Silicon (TZP, 1s frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 2090.7268999999983 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1.281866 3.267179 1.942426 Rho 0.3190914E+03 3,-3 39 3 -3 -1.612738 -5.071382 0.273558 Rho 0.3193556E+03 3,-3 40 3 -3 -3.224178 -0.718841 -0.376693 Rho 0.1240645E+06 3,-3 41 3 -3 -0.023345 -0.007449 -0.067372 Rho 0.1943435E+04 3,-3 42 3 +1 -2.611704 0.737635 0.104589 Rho 0.3046677E-01 |GRAD(Rho)| 0.1851336E-14 GRAD(Rho)x -0.1305867E-14 GRAD(Rho)y -0.1172293E-14 GRAD(Rho)z -0.5898176E-15 Laplacian 0.1180072E+00 (-1/4)Del**2(Rho)) -0.2950180E-01 Diamond 0.1966511E-01 Metallicity 0.1735462E+01 Ellipticity -0.4644813E+01 Gb(Abramov) 0.2820108E-01 Vb(Abramov) -0.2690036E-01 Hb(Abramov) 0.1300723E-02 Ex_ueg -0.7027813E-02 Ec_ueg -0.1367709E-02 Delta_ex -0.7689801E-02 Delta_ec 0.1912749E-02 Delta_et -0.1771317E-01 Pxc 0.5138385E+01 Qxc -0.4020288E+01 3,+1 43 3 +1 0.416091 1.518382 -1.244066 Rho 0.7931351E-02 |GRAD(Rho)| 0.1110311E-11 GRAD(Rho)x 0.2754040E-12 GRAD(Rho)y 0.4250088E-12 GRAD(Rho)z 0.9880842E-12 Laplacian 0.2658623E-01 (-1/4)Del**2(Rho)) -0.6646557E-02 Diamond 0.8333899E-03 Metallicity 0.8175889E+00 Ellipticity -0.2640295E+01 Gb(Abramov) 0.5336730E-02 Vb(Abramov) -0.4026903E-02 Hb(Abramov) 0.1309827E-02 Ex_ueg -0.1168193E-02 Ec_ueg -0.2751629E-03 Delta_ex -0.1288487E-02 Delta_ec 0.5499155E-03 Delta_et -0.3534831E-02 Pxc 0.4245459E+01 Qxc -0.2343064E+01 3,+1 44 3 +1 -0.489264 1.607936 0.260698 Rho 0.1033921E-01 |GRAD(Rho)| 0.1128010E-13 GRAD(Rho)x 0.1382088E-14 GRAD(Rho)y -0.1039563E-13 GRAD(Rho)z -0.4154697E-14 Laplacian 0.4188338E-01 (-1/4)Del**2(Rho)) -0.1047085E-01 Diamond 0.1337510E-02 Metallicity 0.8073290E+00 Ellipticity -0.1390703E+01 Gb(Abramov) 0.8389467E-02 Vb(Abramov) -0.6308088E-02 Hb(Abramov) 0.2081379E-02 Ex_ueg -0.1663547E-02 Ec_ueg -0.3834545E-03 Delta_ex -0.1968966E-02 Delta_ec 0.5241475E-03 Delta_et -0.3804739E-02 Pxc 0.4338316E+01 Qxc -0.3756511E+01 3,+1 45 3 +1 -0.510311 2.196952 1.546107 Rho 0.4462917E-02 |GRAD(Rho)| 0.7603762E-17 GRAD(Rho)x -0.2573498E-17 GRAD(Rho)y -0.1978245E-17 GRAD(Rho)z 0.6876108E-17 Laplacian 0.1804386E-01 (-1/4)Del**2(Rho)) -0.4510966E-02 Diamond 0.2915138E-03 Metallicity 0.4620068E+00 Ellipticity -0.1465198E+01 Gb(Abramov) 0.3354660E-02 Vb(Abramov) -0.2198354E-02 Hb(Abramov) 0.1156306E-02 Ex_ueg -0.5426796E-03 Ec_ueg -0.1238737E-03 Delta_ex -0.8025474E-03 Delta_ec 0.4337665E-03 Delta_et -0.2331531E-02 Pxc 0.4380912E+01 Qxc -0.1850183E+01 3,+1 46 3 -1 -2.051391 1.405224 0.581573 Rho 0.4844008E-01 |GRAD(Rho)| 0.3275055E-16 GRAD(Rho)x 0.3105858E-17 GRAD(Rho)y -0.3256376E-16 GRAD(Rho)z -0.1597981E-17 Laplacian 0.1814844E+00 (-1/4)Del**2(Rho)) -0.4537111E-01 Diamond 0.8409231E-01 Metallicity 0.2444079E+01 Ellipticity 0.2729783E-01 Gb(Abramov) 0.4872917E-01 Vb(Abramov) -0.5208723E-01 Hb(Abramov) -0.3358061E-02 Ex_ueg -0.1304142E-01 Ec_ueg -0.2328831E-02 Delta_ex -0.1463876E-01 Delta_ec 0.5085519E-02 Delta_et -0.5309936E-01 Pxc 0.5599987E+01 Qxc -0.2878519E+01 3,-1 47 3 +1 -2.180814 1.130334 1.565961 Rho 0.2490896E-01 |GRAD(Rho)| 0.6032388E-16 GRAD(Rho)x -0.1591118E-18 GRAD(Rho)y -0.5103667E-17 GRAD(Rho)z -0.6010738E-16 Laplacian 0.8594052E-01 (-1/4)Del**2(Rho)) -0.2148513E-01 Diamond 0.8897901E-02 Metallicity 0.1703496E+01 Ellipticity -0.2362097E+01 Gb(Abramov) 0.2042339E-01 Vb(Abramov) -0.1936166E-01 Hb(Abramov) 0.1061737E-02 Ex_ueg -0.5372699E-02 Ec_ueg -0.1084132E-02 Delta_ex -0.5090363E-02 Delta_ec 0.1012944E-02 Delta_et -0.9037916E-02 Pxc 0.4955763E+01 Qxc -0.5025315E+01 3,+1 48 3 -1 -1.721936 2.799886 0.298577 Rho 0.1683091E+00 |GRAD(Rho)| 0.2161214E-13 GRAD(Rho)x 0.1397130E-13 GRAD(Rho)y -0.1638117E-13 GRAD(Rho)z 0.1882758E-14 Laplacian 0.7174919E+00 (-1/4)Del**2(Rho)) -0.1793730E+00 Diamond 0.1657091E+01 Metallicity 0.4927675E+01 Ellipticity 0.2917812E-01 Gb(Abramov) 0.2668973E+00 Vb(Abramov) -0.3544216E+00 Hb(Abramov) -0.8752429E-01 Ex_ueg -0.6863228E-01 Ec_ueg -0.9625683E-02 Delta_ex -0.7917388E-01 Delta_ec 0.1749007E-01 Delta_et -0.2357866E+00 Pxc 0.7130121E+01 Qxc -0.4526790E+01 3,-1 49 3 +1 -0.281199 0.952309 1.598748 Rho 0.8134859E-02 |GRAD(Rho)| 0.9040950E-17 GRAD(Rho)x -0.5034764E-17 GRAD(Rho)y 0.1355253E-18 GRAD(Rho)z -0.7508100E-17 Laplacian 0.3290083E-01 (-1/4)Del**2(Rho)) -0.8225209E-02 Diamond 0.7821253E-03 Metallicity 0.6891647E+00 Ellipticity -0.1344434E+01 Gb(Abramov) 0.6428226E-02 Vb(Abramov) -0.4631244E-02 Hb(Abramov) 0.1796982E-02 Ex_ueg -0.1208329E-02 Ec_ueg -0.2842167E-03 Delta_ex -0.1465531E-02 Delta_ec 0.4334155E-03 Delta_et -0.2944653E-02 Pxc 0.4251434E+01 Qxc -0.3381353E+01 3,+1 50 3 +3 -0.509393 1.973870 1.429807 Rho 0.4422640E-02 |GRAD(Rho)| 0.1401295E-14 GRAD(Rho)x 0.9762182E-16 GRAD(Rho)y -0.1228137E-14 GRAD(Rho)z -0.6676653E-15 Laplacian 0.1804454E-01 (-1/4)Del**2(Rho)) -0.4511134E-02 Diamond 0.2038189E-03 Metallicity 0.4550615E+00 Ellipticity -0.6154154E+00 Gb(Abramov) 0.3349563E-02 Vb(Abramov) -0.2187993E-02 Hb(Abramov) 0.1161571E-02 Ex_ueg -0.5361593E-03 Ec_ueg -0.1221519E-03 Delta_ex -0.7090207E-03 Delta_ec 0.2694352E-03 Delta_et -0.1532460E-02 Pxc 0.4389284E+01 Qxc -0.2631507E+01 3,+3 51 3 -1 1.052019 -1.121942 -1.550560 Rho 0.7916573E-02 |GRAD(Rho)| 0.3932764E-17 GRAD(Rho)x -0.1790628E-17 GRAD(Rho)y -0.3399990E-17 GRAD(Rho)z 0.8368686E-18 Laplacian 0.2751161E-01 (-1/4)Del**2(Rho)) -0.6877903E-02 Diamond 0.1237328E-02 Metallicity 0.7876366E+00 Ellipticity 0.1564474E+01 Gb(Abramov) 0.5488150E-02 Vb(Abramov) -0.4098397E-02 Hb(Abramov) 0.1389753E-02 Ex_ueg -0.1165292E-02 Ec_ueg -0.2745062E-03 Delta_ex -0.1522511E-02 Delta_ec 0.9078414E-03 Delta_et -0.5640751E-02 Pxc 0.4245047E+01 Qxc -0.1677067E+01 3,-1 52 3 -1 0.368817 1.494295 -1.571404 Rho 0.8096744E-02 |GRAD(Rho)| 0.9530576E-16 GRAD(Rho)x 0.6135398E-16 GRAD(Rho)y 0.1873129E-16 GRAD(Rho)z 0.7048415E-16 Laplacian 0.2841759E-01 (-1/4)Del**2(Rho)) -0.7104399E-02 Diamond 0.1332618E-02 Metallicity 0.7916682E+00 Ellipticity 0.1364976E+01 Gb(Abramov) 0.5673654E-02 Vb(Abramov) -0.4242908E-02 Hb(Abramov) 0.1430745E-02 Ex_ueg -0.1200786E-02 Ec_ueg -0.2825196E-03 Delta_ex -0.1587272E-02 Delta_ec 0.9509633E-03 Delta_et -0.5943898E-02 Pxc 0.4250275E+01 Qxc -0.1669120E+01 3,-1 53 3 +1 -0.669346 -0.736427 1.611925 Rho 0.8136738E-02 |GRAD(Rho)| 0.6519854E-11 GRAD(Rho)x -0.5451241E-12 GRAD(Rho)y -0.6087529E-11 GRAD(Rho)z -0.2270094E-11 Laplacian 0.3299787E-01 (-1/4)Del**2(Rho)) -0.8249468E-02 Diamond 0.7857715E-03 Metallicity 0.6874024E+00 Ellipticity -0.1343130E+01 Gb(Abramov) 0.6444763E-02 Vb(Abramov) -0.4640058E-02 Hb(Abramov) 0.1804705E-02 Ex_ueg -0.1208701E-02 Ec_ueg -0.2843004E-03 Delta_ex -0.1470469E-02 Delta_ec 0.4356400E-03 Delta_et -0.2959105E-02 Pxc 0.4251492E+01 Qxc -0.3375423E+01 3,+1 54 3 -1 0.429780 0.449171 0.210591 Rho 0.1210401E+00 |GRAD(Rho)| 0.4422785E-15 GRAD(Rho)x -0.2168922E-15 GRAD(Rho)y -0.3781528E-15 GRAD(Rho)z -0.7462213E-16 Laplacian 0.5863036E+00 (-1/4)Del**2(Rho)) -0.1465759E+00 Diamond 0.1089858E+01 Metallicity 0.3481017E+01 Ellipticity 0.1142950E-01 Gb(Abramov) 0.1827561E+00 Vb(Abramov) -0.2189364E+00 Hb(Abramov) -0.3618024E-01 Ex_ueg -0.4422055E-01 Ec_ueg -0.6616350E-02 Delta_ex -0.6205091E-01 Delta_ec 0.1972969E-01 Delta_et -0.2607493E+00 Pxc 0.6683527E+01 Qxc -0.3145053E+01 3,-1 55 3 +3 0.002742 0.000663 1.923656 Rho 0.4357977E-02 |GRAD(Rho)| 0.6710344E-16 GRAD(Rho)x 0.5887048E-16 GRAD(Rho)y -0.1090131E-16 GRAD(Rho)z -0.3030345E-16 Laplacian 0.1733169E-01 (-1/4)Del**2(Rho)) -0.4332922E-02 Diamond 0.1038783E-03 Metallicity 0.4622894E+00 Ellipticity -0.1642231E-01 Gb(Abramov) 0.3222458E-02 Vb(Abramov) -0.2111995E-02 Hb(Abramov) 0.1110463E-02 Ex_ueg -0.5257327E-03 Ec_ueg -0.1193894E-03 Delta_ex -0.5804867E-03 Delta_ec 0.8349407E-04 Delta_et -0.6243769E-03 Pxc 0.4403511E+01 Qxc -0.6952430E+01 3,+3 56 3 +1 0.002177 0.006586 3.099703 Rho 0.1131372E-01 |GRAD(Rho)| 0.6328522E-16 GRAD(Rho)x 0.5578620E-16 GRAD(Rho)y -0.2966160E-16 GRAD(Rho)z 0.3620642E-17 Laplacian 0.5424247E-01 (-1/4)Del**2(Rho)) -0.1356062E-01 Diamond 0.1976948E-02 Metallicity 0.7243514E+00 Ellipticity -0.1254077E+01 Gb(Abramov) 0.1067752E-01 Vb(Abramov) -0.7794423E-02 Hb(Abramov) 0.2883097E-02 Ex_ueg -0.1875825E-02 Ec_ueg -0.4279812E-03 Delta_ex -0.2616503E-02 Delta_ec 0.6884444E-03 Delta_et -0.5100528E-02 Pxc 0.4382960E+01 Qxc -0.3800602E+01 3,+1 57 3 +1 -1.642505 -0.395387 -1.189590 Rho 0.9021484E-02 |GRAD(Rho)| 0.1026939E-16 GRAD(Rho)x 0.9759302E-17 GRAD(Rho)y 0.2326239E-17 GRAD(Rho)z -0.2192046E-17 Laplacian 0.2872932E-01 (-1/4)Del**2(Rho)) -0.7182330E-02 Diamond 0.9582031E-03 Metallicity 0.9377444E+00 Ellipticity -0.2454246E+01 Gb(Abramov) 0.5910752E-02 Vb(Abramov) -0.4639173E-02 Hb(Abramov) 0.1271578E-02 Ex_ueg -0.1387040E-02 Ec_ueg -0.3238777E-03 Delta_ex -0.1386641E-02 Delta_ec 0.5080815E-03 Delta_et -0.3432574E-02 Pxc 0.4282605E+01 Qxc -0.2729171E+01 3,+1 58 3 -1 0.311250 1.574134 3.032932 Rho 0.1816840E+00 |GRAD(Rho)| 0.5608695E-13 GRAD(Rho)x 0.1701346E-13 GRAD(Rho)y -0.9478577E-14 GRAD(Rho)z -0.5259700E-13 Laplacian 0.7489864E+00 (-1/4)Del**2(Rho)) -0.1872466E+00 Diamond 0.1902356E+01 Metallicity 0.5362084E+01 Ellipticity 0.2221842E-01 Gb(Abramov) 0.2921697E+00 Vb(Abramov) -0.3970929E+00 Hb(Abramov) -0.1049231E+00 Ex_ueg -0.7599889E-01 Ec_ueg -0.1050174E-01 Delta_ex -0.8430001E-01 Delta_ec 0.1798014E-01 Delta_et -0.2446541E+00 Pxc 0.7236789E+01 Qxc -0.4688506E+01 3,-1 59 3 -1 1.148600 4.121405 -0.270006 Rho 0.2389448E+00 |GRAD(Rho)| 0.5382540E-14 GRAD(Rho)x -0.4589143E-14 GRAD(Rho)y -0.2713650E-14 GRAD(Rho)z 0.7400019E-15 Laplacian 0.8862997E+00 (-1/4)Del**2(Rho)) -0.2215749E+00 Diamond 0.3105555E+01 Metallicity 0.7153662E+01 Ellipticity 0.3286937E-01 Gb(Abramov) 0.4118953E+00 Vb(Abramov) -0.6022157E+00 Hb(Abramov) -0.1903204E+00 Ex_ueg -0.1095086E+00 Ec_ueg -0.1436620E-01 Delta_ex -0.1068932E+00 Delta_ec 0.1948563E-01 Delta_et -0.2693460E+00 Pxc 0.7622660E+01 Qxc -0.5485745E+01 3,-1 60 3 -1 1.145643 3.209634 0.863526 Rho 0.6359483E-01 |GRAD(Rho)| 0.5104439E-13 GRAD(Rho)x 0.4337859E-13 GRAD(Rho)y 0.2181167E-13 GRAD(Rho)z -0.1575050E-13 Laplacian 0.2470244E+00 (-1/4)Del**2(Rho)) -0.6175611E-01 Diamond 0.1720694E+00 Metallicity 0.2826461E+01 Ellipticity 0.1518082E-01 Gb(Abramov) 0.7026261E-01 Vb(Abramov) -0.7876911E-01 Hb(Abramov) -0.8506500E-02 Ex_ueg -0.1874768E-01 Ec_ueg -0.3179089E-02 Delta_ex -0.2156440E-01 Delta_ec 0.7258252E-02 Delta_et -0.8134839E-01 Pxc 0.5897186E+01 Qxc -0.2971018E+01 3,-1 61 3 +1 0.607136 -2.665272 0.147309 Rho 0.3108616E-01 |GRAD(Rho)| 0.1127598E-14 GRAD(Rho)x 0.1862632E-16 GRAD(Rho)y -0.1112510E-14 GRAD(Rho)z -0.1828963E-15 Laplacian 0.1207355E+00 (-1/4)Del**2(Rho)) -0.3018388E-01 Diamond 0.2058174E-01 Metallicity 0.1754108E+01 Ellipticity -0.4846840E+01 Gb(Abramov) 0.2894689E-01 Vb(Abramov) -0.2770990E-01 Hb(Abramov) 0.1236994E-02 Ex_ueg -0.7218957E-02 Ec_ueg -0.1399767E-02 Delta_ex -0.7902324E-02 Delta_ec 0.1941789E-02 Delta_et -0.1806676E-01 Pxc 0.5157254E+01 Qxc -0.4069610E+01 3,+1 62 3 -1 1.481646 -3.179026 -0.317611 Rho 0.1152423E+00 |GRAD(Rho)| 0.1903105E-14 GRAD(Rho)x 0.1098073E-14 GRAD(Rho)y -0.1513865E-14 GRAD(Rho)z 0.3525029E-15 Laplacian 0.4488029E+00 (-1/4)Del**2(Rho)) -0.1122007E+00 Diamond 0.6772787E+00 Metallicity 0.4190290E+01 Ellipticity 0.2753875E-01 Gb(Abramov) 0.1531594E+00 Vb(Abramov) -0.1941181E+00 Hb(Abramov) -0.4095869E-01 Ex_ueg -0.4141913E-01 Ec_ueg -0.6257287E-02 Delta_ex -0.4543318E-01 Delta_ec 0.1250124E-01 Delta_et -0.1601073E+00 Pxc 0.6619343E+01 Qxc -0.3634295E+01 3,-1 63 3 +1 1.637907 -0.404191 0.268334 Rho 0.1026962E-01 |GRAD(Rho)| 0.4020927E-17 GRAD(Rho)x 0.1622915E-17 GRAD(Rho)y 0.2121818E-18 GRAD(Rho)z 0.3672735E-17 Laplacian 0.4211641E-01 (-1/4)Del**2(Rho)) -0.1052910E-01 Diamond 0.1332950E-02 Metallicity 0.7938762E+00 Ellipticity -0.1378793E+01 Gb(Abramov) 0.8412536E-02 Vb(Abramov) -0.6295969E-02 Hb(Abramov) 0.2116567E-02 Ex_ueg -0.1648635E-02 Ec_ueg -0.3802899E-03 Delta_ex -0.1976554E-02 Delta_ec 0.5273028E-03 Delta_et -0.3821106E-02 Pxc 0.4335206E+01 Qxc -0.3748423E+01 3,+1 64 3 +3 1.965882 -0.534641 1.433916 Rho 0.4375691E-02 |GRAD(Rho)| 0.1065873E-12 GRAD(Rho)x -0.2134004E-13 GRAD(Rho)y -0.4374135E-13 GRAD(Rho)z 0.9482692E-13 Laplacian 0.1792027E-01 (-1/4)Del**2(Rho)) -0.4480067E-02 Diamond 0.1999548E-03 Metallicity 0.4501388E+00 Ellipticity -0.6202320E+00 Gb(Abramov) 0.3322820E-02 Vb(Abramov) -0.2165573E-02 Hb(Abramov) 0.1157247E-02 Ex_ueg -0.5285839E-03 Ec_ueg -0.1201460E-03 Delta_ex -0.7028666E-03 Delta_ec 0.2684436E-03 Delta_et -0.1521668E-02 Pxc 0.4399514E+01 Qxc -0.2618303E+01 3,+3 65 3 -1 2.240187 1.066496 0.543631 Rho 0.4819730E-01 |GRAD(Rho)| 0.7363323E-09 GRAD(Rho)x 0.7360467E-09 GRAD(Rho)y -0.9662722E-11 GRAD(Rho)z -0.1808633E-10 Laplacian 0.1803063E+00 (-1/4)Del**2(Rho)) -0.4507656E-01 Diamond 0.8288695E-01 Metallicity 0.2439534E+01 Ellipticity 0.2631557E-01 Gb(Abramov) 0.4837868E-01 Vb(Abramov) -0.5168079E-01 Hb(Abramov) -0.3302114E-02 Ex_ueg -0.1295434E-01 Ec_ueg -0.2315472E-02 Delta_ex -0.1452108E-01 Delta_ec 0.5045416E-02 Delta_et -0.5261046E-01 Pxc 0.5594687E+01 Qxc -0.2878073E+01 3,-1 66 3 +1 2.051666 1.308815 1.548365 Rho 0.2347437E-01 |GRAD(Rho)| 0.2428036E-16 GRAD(Rho)x 0.2002382E-16 GRAD(Rho)y 0.1107723E-17 GRAD(Rho)z -0.1368779E-16 Laplacian 0.7844840E-01 (-1/4)Del**2(Rho)) -0.1961210E-01 Diamond 0.7061207E-02 Metallicity 0.1690515E+01 Ellipticity -0.2144321E+01 Gb(Abramov) 0.1860049E-01 Vb(Abramov) -0.1758888E-01 Hb(Abramov) 0.1011609E-02 Ex_ueg -0.4964136E-02 Ec_ueg -0.1012212E-02 Delta_ex -0.4520609E-02 Delta_ec 0.8361980E-03 Delta_et -0.7403987E-02 Pxc 0.4904245E+01 Qxc -0.5406147E+01 3,+1 67 3 +1 2.160667 -0.652298 1.552383 Rho 0.4417050E-02 |GRAD(Rho)| 0.8817608E-17 GRAD(Rho)x -0.2743540E-17 GRAD(Rho)y 0.3659182E-17 GRAD(Rho)z 0.7538805E-17 Laplacian 0.1792882E-01 (-1/4)Del**2(Rho)) -0.4482204E-02 Diamond 0.2869012E-03 Metallicity 0.4570343E+00 Ellipticity -0.1456579E+01 Gb(Abramov) 0.3329556E-02 Vb(Abramov) -0.2176908E-02 Hb(Abramov) 0.1152648E-02 Ex_ueg -0.5352560E-03 Ec_ueg -0.1219130E-03 Delta_ex -0.7970889E-03 Delta_ec 0.4334355E-03 Delta_et -0.2321429E-02 Pxc 0.4390475E+01 Qxc -0.1839002E+01 3,+1 68 3 +1 2.016797 1.827948 0.137945 Rho 0.3116529E-01 |GRAD(Rho)| 0.3923473E-16 GRAD(Rho)x -0.3069030E-16 GRAD(Rho)y -0.1856504E-16 GRAD(Rho)z 0.1589995E-16 Laplacian 0.1219837E+00 (-1/4)Del**2(Rho)) -0.3049592E-01 Diamond 0.2105199E-01 Metallicity 0.1743532E+01 Ellipticity -0.5099218E+01 Gb(Abramov) 0.2919238E-01 Vb(Abramov) -0.2788885E-01 Hb(Abramov) 0.1303537E-02 Ex_ueg -0.7243468E-02 Ec_ueg -0.1403869E-02 Delta_ex -0.8004481E-02 Delta_ec 0.1988511E-02 Delta_et -0.1851069E-01 Pxc 0.5159646E+01 Qxc -0.4025365E+01 3,+1 69 3 -1 2.318197 1.561216 2.563418 Rho 0.8634430E-01 |GRAD(Rho)| 0.4676338E-15 GRAD(Rho)x -0.4456274E-15 GRAD(Rho)y 0.1513648E-17 GRAD(Rho)z 0.1417577E-15 Laplacian 0.3445989E+00 (-1/4)Del**2(Rho)) -0.8614972E-01 Diamond 0.3590158E+00 Metallicity 0.3373045E+01 Ellipticity 0.2059599E-01 Gb(Abramov) 0.1058643E+00 Vb(Abramov) -0.1255789E+00 Hb(Abramov) -0.1971457E-01 Ex_ueg -0.2818577E-01 Ec_ueg -0.4505553E-02 Delta_ex -0.3246618E-01 Delta_ec 0.9921701E-02 Delta_et -0.1195570E+00 Pxc 0.6255785E+01 Qxc -0.3272239E+01 3,-1 70 3 -1 3.290392 0.095565 0.298394 Rho 0.1676184E+00 |GRAD(Rho)| 0.5047847E-15 GRAD(Rho)x 0.3560181E-15 GRAD(Rho)y -0.3568651E-15 GRAD(Rho)z -0.2656973E-16 Laplacian 0.7155742E+00 (-1/4)Del**2(Rho)) -0.1788935E+00 Diamond 0.1645081E+01 Metallicity 0.4907135E+01 Ellipticity 0.3043325E-01 Gb(Abramov) 0.2655715E+00 Vb(Abramov) -0.3522495E+00 Hb(Abramov) -0.8667796E-01 Ex_ueg -0.6825703E-01 Ec_ueg -0.9580727E-02 Delta_ex -0.7888595E-01 Delta_ec 0.1747048E-01 Delta_et -0.2354341E+00 Pxc 0.7124410E+01 Qxc -0.4515385E+01 3,-1 71 3 +1 -1.158614 -1.211568 0.215297 Rho 0.1068592E-01 |GRAD(Rho)| 0.1609273E-15 GRAD(Rho)x -0.1599198E-16 GRAD(Rho)y 0.1587967E-15 GRAD(Rho)z -0.2062695E-16 Laplacian 0.4267997E-01 (-1/4)Del**2(Rho)) -0.1066999E-01 Diamond 0.1402677E-02 Metallicity 0.8370322E+00 Ellipticity -0.1394203E+01 Gb(Abramov) 0.8601849E-02 Vb(Abramov) -0.6533706E-02 Hb(Abramov) 0.2068143E-02 Ex_ueg -0.1738338E-02 Ec_ueg -0.3992514E-03 Delta_ex -0.2016016E-02 Delta_ec 0.5201178E-03 Delta_et -0.3817887E-02 Pxc 0.4353994E+01 Qxc -0.3876075E+01 3,+1 72 3 -1 -1.600676 -0.413398 -1.599707 Rho 0.9358185E-02 |GRAD(Rho)| 0.1371463E-16 GRAD(Rho)x 0.1302398E-16 GRAD(Rho)y 0.4285140E-17 GRAD(Rho)z -0.3235666E-18 Laplacian 0.3286686E-01 (-1/4)Del**2(Rho)) -0.8216715E-02 Diamond 0.1841066E-02 Metallicity 0.8713133E+00 Ellipticity 0.1119862E+01 Gb(Abramov) 0.6671032E-02 Vb(Abramov) -0.5125349E-02 Hb(Abramov) 0.1545683E-02 Ex_ueg -0.1456489E-02 Ec_ueg -0.3390298E-03 Delta_ex -0.1877912E-02 Delta_ec 0.1076386E-02 Delta_et -0.7033133E-02 Pxc 0.4296051E+01 Qxc -0.1744645E+01 3,-1 73 3 +1 1.470298 -2.160527 1.025275 Rho 0.2922493E-01 |GRAD(Rho)| 0.1652110E-16 GRAD(Rho)x -0.6862578E-17 GRAD(Rho)y 0.1459388E-16 GRAD(Rho)z 0.3587544E-17 Laplacian 0.1104198E+00 (-1/4)Del**2(Rho)) -0.2760494E-01 Diamond 0.1499982E-01 Metallicity 0.1730436E+01 Ellipticity -0.2496459E+01 Gb(Abramov) 0.2636472E-01 Vb(Abramov) -0.2512451E-01 Hb(Abramov) 0.1240215E-02 Ex_ueg -0.6648491E-02 Ec_ueg -0.1303698E-02 Delta_ex -0.6905057E-02 Delta_ec 0.1415938E-02 Delta_et -0.1302991E-01 Pxc 0.5099717E+01 Qxc -0.4876666E+01 3,+1 74 3 -1 -1.522820 -0.517165 3.046368 Rho 0.1728109E+00 |GRAD(Rho)| 0.1099798E-13 GRAD(Rho)x 0.4851263E-14 GRAD(Rho)y -0.9857241E-14 GRAD(Rho)z -0.5056888E-15 Laplacian 0.7154610E+00 (-1/4)Del**2(Rho)) -0.1788652E+00 Diamond 0.1718743E+01 Metallicity 0.5163914E+01 Ellipticity 0.2125098E-01 Gb(Abramov) 0.2731843E+00 Vb(Abramov) -0.3675033E+00 Hb(Abramov) -0.9431904E-01 Ex_ueg -0.7109076E-01 Ec_ueg -0.9919395E-02 Delta_ex -0.7958171E-01 Delta_ec 0.1751457E-01 Delta_et -0.2373707E+00 Pxc 0.7166844E+01 Qxc -0.4543743E+01 3,-1 75 3 -1 -1.298784 0.873112 3.036137 Rho 0.1029497E+00 |GRAD(Rho)| 0.1556285E-14 GRAD(Rho)x 0.1460874E-14 GRAD(Rho)y 0.5334410E-15 GRAD(Rho)z 0.5753387E-16 Laplacian 0.4364967E+00 (-1/4)Del**2(Rho)) -0.1091242E+00 Diamond 0.5686880E+00 Metallicity 0.3570045E+01 Ellipticity 0.2616884E-01 Gb(Abramov) 0.1376792E+00 Vb(Abramov) -0.1662341E+00 Hb(Abramov) -0.2855498E-01 Ex_ueg -0.3563567E-01 Ec_ueg -0.5504076E-02 Delta_ex -0.4293316E-01 Delta_ec 0.1228264E-01 Delta_et -0.1536932E+00 Pxc 0.6474415E+01 Qxc -0.3495433E+01 3,-1 76 3 +1 1.058093 -1.163284 -1.255090 Rho 0.7797529E-02 |GRAD(Rho)| 0.1595887E-16 GRAD(Rho)x 0.5513337E-17 GRAD(Rho)y -0.1407938E-16 GRAD(Rho)z 0.5104856E-17 Laplacian 0.2604718E-01 (-1/4)Del**2(Rho)) -0.6511794E-02 Diamond 0.8181317E-03 Metallicity 0.8111743E+00 Ellipticity -0.2845078E+01 Gb(Abramov) 0.5221563E-02 Vb(Abramov) -0.3931331E-02 Hb(Abramov) 0.1290231E-02 Ex_ueg -0.1141987E-02 Ec_ueg -0.2692196E-03 Delta_ex -0.1267787E-02 Delta_ec 0.5573241E-03 Delta_et -0.3554854E-02 Pxc 0.4241840E+01 Qxc -0.2274775E+01 3,+1 77 3 -1 -0.186353 -2.479734 0.551933 Rho 0.4916746E-01 |GRAD(Rho)| 0.2897048E-16 GRAD(Rho)x -0.2665824E-16 GRAD(Rho)y -0.1059172E-16 GRAD(Rho)z -0.4054879E-17 Laplacian 0.1841379E+00 (-1/4)Del**2(Rho)) -0.4603447E-01 Diamond 0.8708361E-01 Metallicity 0.2469447E+01 Ellipticity 0.2337416E-01 Gb(Abramov) 0.4963626E-01 Vb(Abramov) -0.5323805E-01 Hb(Abramov) -0.3601788E-02 Ex_ueg -0.1330318E-01 Ec_ueg -0.2368906E-02 Delta_ex -0.1490983E-01 Delta_ec 0.5160348E-02 Delta_et -0.5408812E-01 Pxc 0.5615748E+01 Qxc -0.2889308E+01 3,-1 78 3 -1 0.628434 -1.717821 1.744651 Rho 0.4864905E-01 |GRAD(Rho)| 0.1104071E-15 GRAD(Rho)x 0.2128530E-16 GRAD(Rho)y -0.3291348E-16 GRAD(Rho)z 0.1032152E-15 Laplacian 0.1829401E+00 (-1/4)Del**2(Rho)) -0.4573502E-01 Diamond 0.8552593E-01 Metallicity 0.2442089E+01 Ellipticity 0.5598933E-01 Gb(Abramov) 0.4910485E-01 Vb(Abramov) -0.5247467E-01 Hb(Abramov) -0.3369826E-02 Ex_ueg -0.1311649E-01 Ec_ueg -0.2340335E-02 Delta_ex -0.1478402E-01 Delta_ec 0.5146980E-02 Delta_et -0.5380652E-01 Pxc 0.5604533E+01 Qxc -0.2872368E+01 3,-1 79 3 -1 -0.113235 -1.549999 3.040824 Rho 0.1141846E+00 |GRAD(Rho)| 0.3467032E-13 GRAD(Rho)x 0.3156834E-13 GRAD(Rho)y -0.1432456E-13 GRAD(Rho)z -0.5278320E-15 Laplacian 0.4837356E+00 (-1/4)Del**2(Rho)) -0.1209339E+00 Diamond 0.7134317E+00 Metallicity 0.3828401E+01 Ellipticity 0.2577615E-01 Gb(Abramov) 0.1577865E+00 Vb(Abramov) -0.1946391E+00 Hb(Abramov) -0.3685260E-01 Ex_ueg -0.4091302E-01 Ec_ueg -0.6192037E-02 Delta_ex -0.4874138E-01 Delta_ec 0.1328483E-01 Delta_et -0.1695302E+00 Pxc 0.6607360E+01 Qxc -0.3668950E+01 3,-1 80 3 -1 0.160464 -0.619113 0.220956 Rho 0.1209002E+00 |GRAD(Rho)| 0.2313351E-14 GRAD(Rho)x -0.5985135E-15 GRAD(Rho)y 0.1999645E-14 GRAD(Rho)z -0.9973919E-15 Laplacian 0.5872374E+00 (-1/4)Del**2(Rho)) -0.1468094E+00 Diamond 0.1091452E+01 Metallicity 0.3468786E+01 Ellipticity 0.8823030E-02 Gb(Abramov) 0.1827480E+00 Vb(Abramov) -0.2186866E+00 Hb(Abramov) -0.3593860E-01 Ex_ueg -0.4415239E-01 Ec_ueg -0.6607654E-02 Delta_ex -0.6215183E-01 Delta_ec 0.1979859E-01 Delta_et -0.2616391E+00 Pxc 0.6682007E+01 Qxc -0.3139204E+01 3,-1 81 3 +1 0.968676 -0.218227 1.598599 Rho 0.8017626E-02 |GRAD(Rho)| 0.6114131E-17 GRAD(Rho)x -0.2439455E-18 GRAD(Rho)y -0.6051203E-17 GRAD(Rho)z 0.8402567E-18 Laplacian 0.3230623E-01 (-1/4)Del**2(Rho)) -0.8076557E-02 Diamond 0.7529784E-03 Metallicity 0.6850725E+00 Ellipticity -0.1343007E+01 Gb(Abramov) 0.6306542E-02 Vb(Abramov) -0.4536528E-02 Hb(Abramov) 0.1770014E-02 Ex_ueg -0.1185167E-02 Ec_ueg -0.2789989E-03 Delta_ex -0.1433753E-02 Delta_ec 0.4256114E-03 Delta_et -0.2880975E-02 Pxc 0.4247926E+01 Qxc -0.3368691E+01 3,+1 82 3 -1 2.015175 2.856195 -0.331048 Rho 0.1156246E+00 |GRAD(Rho)| 0.2273574E-15 GRAD(Rho)x -0.2216651E-15 GRAD(Rho)y 0.4996139E-16 GRAD(Rho)z 0.7734046E-17 Laplacian 0.4495561E+00 (-1/4)Del**2(Rho)) -0.1123890E+00 Diamond 0.6814046E+00 Metallicity 0.4206424E+01 Ellipticity 0.2808181E-01 Gb(Abramov) 0.1537187E+00 Vb(Abramov) -0.1950483E+00 Hb(Abramov) -0.4132964E-01 Ex_ueg -0.4160243E-01 Ec_ueg -0.6280890E-02 Delta_ex -0.4554891E-01 Delta_ec 0.1251984E-01 Delta_et -0.1604546E+00 Pxc 0.6623653E+01 Qxc -0.3638138E+01 3,-1 83 3 -1 -4.093691 -1.029362 -0.276367 Rho 0.2299948E+00 |GRAD(Rho)| 0.1121580E-14 GRAD(Rho)x 0.1680513E-15 GRAD(Rho)y -0.1101848E-14 GRAD(Rho)z 0.1250288E-15 Laplacian 0.8315857E+00 (-1/4)Del**2(Rho)) -0.2078964E+00 Diamond 0.2811696E+01 Metallicity 0.7154340E+01 Ellipticity 0.3363487E-01 Gb(Abramov) 0.3864913E+00 Vb(Abramov) -0.5650861E+00 Hb(Abramov) -0.1785948E+00 Ex_ueg -0.1040741E+00 Ec_ueg -0.1375023E-01 Delta_ex -0.9946268E-01 Delta_ec 0.1877783E-01 Delta_et -0.2604038E+00 Pxc 0.7568897E+01 Qxc -0.5296814E+01 3,-1 84 3 -1 -3.344135 -0.628850 0.862483 Rho 0.4419344E-01 |GRAD(Rho)| 0.1138997E-15 GRAD(Rho)x 0.3537646E-16 GRAD(Rho)y 0.3348935E-16 GRAD(Rho)z 0.1029569E-15 Laplacian 0.1706943E+00 (-1/4)Del**2(Rho)) -0.4267357E-01 Diamond 0.7484924E-01 Metallicity 0.2230097E+01 Ellipticity 0.6075800E-01 Gb(Abramov) 0.4431008E-01 Vb(Abramov) -0.4594660E-01 Hb(Abramov) -0.1636513E-02 Ex_ueg -0.1153972E-01 Ec_ueg -0.2096516E-02 Delta_ex -0.1370796E-01 Delta_ec 0.5243747E-02 Delta_et -0.5355243E-01 Pxc 0.5504239E+01 Qxc -0.2614153E+01 3,-1 85 3 -1 -3.432952 0.332893 -0.390006 Rho 0.1029388E+00 |GRAD(Rho)| 0.3355627E-13 GRAD(Rho)x 0.3054150E-14 GRAD(Rho)y -0.3329739E-13 GRAD(Rho)z -0.2824754E-14 Laplacian 0.3965629E+00 (-1/4)Del**2(Rho)) -0.9914073E-01 Diamond 0.5173931E+00 Metallicity 0.3928858E+01 Ellipticity 0.3199008E-01 Gb(Abramov) 0.1310121E+00 Vb(Abramov) -0.1628835E+00 Hb(Abramov) -0.3187139E-01 Ex_ueg -0.3563066E-01 Ec_ueg -0.5503416E-02 Delta_ex -0.3901751E-01 Delta_ec 0.1118266E-01 Delta_et -0.1399558E+00 Pxc 0.6474281E+01 Qxc -0.3489109E+01 3,-1 86 3 -1 -1.818511 0.305112 1.767668 Rho 0.5122087E-01 |GRAD(Rho)| 0.1977035E-15 GRAD(Rho)x 0.8798237E-16 GRAD(Rho)y 0.1224698E-16 GRAD(Rho)z -0.1766233E-15 Laplacian 0.1950953E+00 (-1/4)Del**2(Rho)) -0.4877384E-01 Diamond 0.9894437E-01 Metallicity 0.2495233E+01 Ellipticity 0.3955878E-01 Gb(Abramov) 0.5279957E-01 Vb(Abramov) -0.5682531E-01 Hb(Abramov) -0.4025738E-02 Ex_ueg -0.1404907E-01 Ec_ueg -0.2482469E-02 Delta_ex -0.1602098E-01 Delta_ec 0.5569687E-02 Delta_et -0.5902761E-01 Pxc 0.5659313E+01 Qxc -0.2876460E+01 3,-1 87 3 -1 -0.601637 -3.535470 1.450528 Rho 0.2010896E+00 |GRAD(Rho)| 0.5393467E-12 GRAD(Rho)x -0.1219341E-12 GRAD(Rho)y -0.1651823E-13 GRAD(Rho)z -0.5251229E-12 Laplacian 0.7409981E+00 (-1/4)Del**2(Rho)) -0.1852495E+00 Diamond 0.2158473E+01 Metallicity 0.6418677E+01 Ellipticity 0.6019546E-01 Gb(Abramov) 0.3216759E+00 Vb(Abramov) -0.4581022E+00 Hb(Abramov) -0.1364263E+00 Ex_ueg -0.8701043E-01 Ec_ueg -0.1179097E-01 Delta_ex -0.8579583E-01 Delta_ec 0.1769774E-01 Delta_et -0.2443946E+00 Pxc 0.7379414E+01 Qxc -0.4847841E+01 3,-1 88 3 -1 -1.248985 -4.370438 0.377996 Rho 0.2451625E+00 |GRAD(Rho)| 0.4302332E-15 GRAD(Rho)x -0.4011006E-15 GRAD(Rho)y 0.1542820E-15 GRAD(Rho)z -0.2039655E-16 Laplacian 0.9162873E+00 (-1/4)Del**2(Rho)) -0.2290718E+00 Diamond 0.3289961E+01 Metallicity 0.7222235E+01 Ellipticity 0.5002774E-02 Gb(Abramov) 0.4284496E+00 Vb(Abramov) -0.6278274E+00 Hb(Abramov) -0.1993778E+00 Ex_ueg -0.1133245E+00 Ec_ueg -0.1479671E-01 Delta_ex -0.1111440E+00 Delta_ec 0.1979230E-01 Delta_et -0.2728820E+00 Pxc 0.7658762E+01 Qxc -0.5615519E+01 3,-1 89 3 -1 0.048371 -3.692055 0.040584 Rho 0.1765750E+00 |GRAD(Rho)| 0.2200137E-11 GRAD(Rho)x 0.1642815E-11 GRAD(Rho)y 0.1462235E-11 GRAD(Rho)z -0.6026340E-13 Laplacian 0.6715999E+00 (-1/4)Del**2(Rho)) -0.1679000E+00 Diamond 0.1672770E+01 Metallicity 0.5702315E+01 Ellipticity 0.6260691E-01 Gb(Abramov) 0.2715031E+00 Vb(Abramov) -0.3751062E+00 Hb(Abramov) -0.1036031E+00 Ex_ueg -0.7316286E-01 Ec_ueg -0.1016588E-01 Delta_ex -0.7524467E-01 Delta_ec 0.1659343E-01 Delta_et -0.2261369E+00 Pxc 0.7196902E+01 Qxc -0.4534606E+01 3,-1 90 3 -1 3.366606 1.247557 1.455932 Rho 0.2026578E+00 |GRAD(Rho)| 0.4290829E-15 GRAD(Rho)x 0.9027338E-16 GRAD(Rho)y -0.3752695E-16 GRAD(Rho)z -0.4177973E-15 Laplacian 0.7455316E+00 (-1/4)Del**2(Rho)) -0.1863829E+00 Diamond 0.2192164E+01 Metallicity 0.6462781E+01 Ellipticity 0.5865249E-01 Gb(Abramov) 0.3250139E+00 Vb(Abramov) -0.4636449E+00 Hb(Abramov) -0.1386310E+00 Ex_ueg -0.8791633E-01 Ec_ueg -0.1189608E-01 Delta_ex -0.8649242E-01 Delta_ec 0.1776984E-01 Delta_et -0.2455600E+00 Pxc 0.7390364E+01 Qxc -0.4867371E+01 3,-1 91 3 -1 3.175333 1.871204 0.039934 Rho 0.1758414E+00 |GRAD(Rho)| 0.7940267E-15 GRAD(Rho)x -0.1484408E-15 GRAD(Rho)y -0.7334357E-15 GRAD(Rho)z 0.2655482E-15 Laplacian 0.6702168E+00 (-1/4)Del**2(Rho)) -0.1675542E+00 Diamond 0.1660557E+01 Metallicity 0.5674571E+01 Ellipticity 0.6234752E-01 Gb(Abramov) 0.2701692E+00 Vb(Abramov) -0.3727842E+00 Hb(Abramov) -0.1026150E+00 Ex_ueg -0.7275786E-01 Ec_ueg -0.1011778E-01 Delta_ex -0.7500795E-01 Delta_ec 0.1657079E-01 Delta_et -0.2257032E+00 Pxc 0.7191090E+01 Qxc -0.4526517E+01 3,-1 92 3 -1 -3.145711 3.281670 0.408753 Rho 0.2451140E+00 |GRAD(Rho)| 0.3348377E-13 GRAD(Rho)x 0.3295107E-14 GRAD(Rho)y -0.1682877E-13 GRAD(Rho)z 0.2875930E-13 Laplacian 0.9156531E+00 (-1/4)Del**2(Rho)) -0.2289133E+00 Diamond 0.3287822E+01 Metallicity 0.7224855E+01 Ellipticity 0.3917145E-02 Gb(Abramov) 0.4282531E+00 Vb(Abramov) -0.6275929E+00 Hb(Abramov) -0.1993398E+00 Ex_ueg -0.1132946E+00 Ec_ueg -0.1479335E-01 Delta_ex -0.1110661E+00 Delta_ec 0.1978829E-01 Delta_et -0.2728648E+00 Pxc 0.7658484E+01 Qxc -0.5612718E+01 3,-1 93 3 -1 -2.336734 -0.165863 0.154322 Rho 0.6457950E-01 |GRAD(Rho)| 0.1235201E-13 GRAD(Rho)x -0.9988163E-14 GRAD(Rho)y 0.4253960E-14 GRAD(Rho)z -0.5891747E-14 Laplacian 0.2276529E+00 (-1/4)Del**2(Rho)) -0.5691322E-01 Diamond 0.1598029E+00 Metallicity 0.3146525E+01 Ellipticity 0.1171549E-01 Gb(Abramov) 0.6778862E-01 Vb(Abramov) -0.7866402E-01 Hb(Abramov) -0.1087540E-01 Ex_ueg -0.1913571E-01 Ec_ueg -0.3235354E-02 Delta_ex -0.1988693E-01 Delta_ec 0.6572223E-02 Delta_et -0.7387882E-01 Pxc 0.5914565E+01 Qxc -0.3025906E+01 3,-1 94 3 -1 -2.531341 1.213151 2.573909 Rho 0.9000179E-01 |GRAD(Rho)| 0.5858471E-15 GRAD(Rho)x 0.2338743E-15 GRAD(Rho)y -0.5149147E-15 GRAD(Rho)z 0.1529132E-15 Laplacian 0.3579459E+00 (-1/4)Del**2(Rho)) -0.8948646E-01 Diamond 0.3942083E+00 Metallicity 0.3479748E+01 Ellipticity 0.1842343E-01 Gb(Abramov) 0.1115560E+00 Vb(Abramov) -0.1336256E+00 Hb(Abramov) -0.2206957E-01 Ex_ueg -0.2978882E-01 Ec_ueg -0.4723487E-02 Delta_ex -0.3408675E-01 Delta_ec 0.1028944E-01 Delta_et -0.1251655E+00 Pxc 0.6306531E+01 Qxc -0.3312791E+01 3,-1 95 3 -1 1.403599 0.679968 3.033067 Rho 0.1107726E+00 |GRAD(Rho)| 0.3577273E-13 GRAD(Rho)x 0.1925371E-13 GRAD(Rho)y 0.2866400E-13 GRAD(Rho)z -0.9346528E-14 Laplacian 0.4676593E+00 (-1/4)Del**2(Rho)) -0.1169148E+00 Diamond 0.6653374E+00 Metallicity 0.3764764E+01 Ellipticity 0.2802456E-01 Gb(Abramov) 0.1513027E+00 Vb(Abramov) -0.1856905E+00 Hb(Abramov) -0.3438784E-01 Ex_ueg -0.3929118E-01 Ec_ueg -0.5982117E-02 Delta_ex -0.4679101E-01 Delta_ec 0.1294150E-01 Delta_et -0.1642338E+00 Pxc 0.6568105E+01 Qxc -0.3615580E+01 3,-1 96 3 -1 1.170373 1.402223 1.731706 Rho 0.4595511E-01 |GRAD(Rho)| 0.1072187E-15 GRAD(Rho)x -0.1064757E-16 GRAD(Rho)y -0.9724679E-17 GRAD(Rho)z -0.1062446E-15 Laplacian 0.1709634E+00 (-1/4)Del**2(Rho)) -0.4274085E-01 Diamond 0.7359642E-01 Metallicity 0.2376473E+01 Ellipticity 0.6427177E-01 Gb(Abramov) 0.4542265E-01 Vb(Abramov) -0.4810445E-01 Hb(Abramov) -0.2681798E-02 Ex_ueg -0.1215710E-01 Ec_ueg -0.2192538E-02 Delta_ex -0.1360011E-01 Delta_ec 0.4780366E-02 Delta_et -0.4923445E-01 Pxc 0.5544763E+01 Qxc -0.2844994E+01 3,-1 97 3 -1 4.413022 1.094890 0.386887 Rho 0.2457191E+00 |GRAD(Rho)| 0.4612451E-15 GRAD(Rho)x 0.4597017E-15 GRAD(Rho)y -0.2483501E-16 GRAD(Rho)z -0.2836544E-16 Laplacian 0.9162516E+00 (-1/4)Del**2(Rho)) -0.2290629E+00 Diamond 0.3300040E+01 Metallicity 0.7249865E+01 Ellipticity 0.4145617E-02 Gb(Abramov) 0.4294878E+00 Vb(Abramov) -0.6299127E+00 Hb(Abramov) -0.2004249E+00 Ex_ueg -0.1136677E+00 Ec_ueg -0.1483535E-01 Delta_ex -0.1112121E+00 Delta_ec 0.1978914E-01 Delta_et -0.2729027E+00 Pxc 0.7661945E+01 Qxc -0.5619857E+01 3,-1 98 3 -1 -2.661469 -1.567743 -0.148672 Rho 0.1147468E+00 |GRAD(Rho)| 0.6392014E-12 GRAD(Rho)x -0.3458436E-12 GRAD(Rho)y 0.5189349E-12 GRAD(Rho)z -0.1402758E-12 Laplacian 0.4932966E+00 (-1/4)Del**2(Rho)) -0.1233241E+00 Diamond 0.7341713E+00 Metallicity 0.3785062E+01 Ellipticity 0.2603173E-01 Gb(Abramov) 0.1600144E+00 Vb(Abramov) -0.1967046E+00 Hb(Abramov) -0.3669021E-01 Ex_ueg -0.4118187E-01 Ec_ueg -0.6226713E-02 Delta_ex -0.4979557E-01 Delta_ec 0.1359131E-01 Delta_et -0.1736869E+00 Pxc 0.6613741E+01 Qxc -0.3663781E+01 3,-1 99 3 +1 -2.682473 -0.253983 0.975683 Rho 0.2527782E-01 |GRAD(Rho)| 0.4952335E-16 GRAD(Rho)x 0.3687783E-17 GRAD(Rho)y 0.2927454E-16 GRAD(Rho)z -0.3977391E-16 Laplacian 0.9382483E-01 (-1/4)Del**2(Rho)) -0.2345621E-01 Diamond 0.9082623E-02 Metallicity 0.1599048E+01 Ellipticity -0.1827021E+01 Gb(Abramov) 0.2188874E-01 Vb(Abramov) -0.2032127E-01 Hb(Abramov) 0.1567469E-02 Ex_ueg -0.5479041E-02 Ec_ueg -0.1102712E-02 Delta_ex -0.5491283E-02 Delta_ec 0.9469429E-03 Delta_et -0.8526023E-02 Pxc 0.4968696E+01 Qxc -0.5798959E+01 3,+1 100 3 -1 1.321999 -1.949494 0.171755 Rho 0.6645776E-01 |GRAD(Rho)| 0.1595629E-13 GRAD(Rho)x 0.1467720E-13 GRAD(Rho)y 0.6062040E-14 GRAD(Rho)z -0.1560268E-14 Laplacian 0.2415572E+00 (-1/4)Del**2(Rho)) -0.6038930E-01 Diamond 0.1743170E+00 Metallicity 0.3110542E+01 Ellipticity 0.1512677E-01 Gb(Abramov) 0.7156677E-01 Vb(Abramov) -0.8274425E-01 Hb(Abramov) -0.1117747E-01 Ex_ueg -0.1988136E-01 Ec_ueg -0.3342994E-02 Delta_ex -0.2119963E-01 Delta_ec 0.6867291E-02 Delta_et -0.7768116E-01 Pxc 0.5947171E+01 Qxc -0.3087045E+01 3,-1 101 3 -1 1.203807 -1.052635 3.036694 Rho 0.1760825E+00 |GRAD(Rho)| 0.2561487E-13 GRAD(Rho)x -0.6812015E-14 GRAD(Rho)y -0.2462283E-13 GRAD(Rho)z -0.1853179E-14 Laplacian 0.7275765E+00 (-1/4)Del**2(Rho)) -0.1818941E+00 Diamond 0.1784765E+01 Metallicity 0.5239158E+01 Ellipticity 0.2295843E-01 Gb(Abramov) 0.2800914E+00 Vb(Abramov) -0.3782887E+00 Hb(Abramov) -0.9819728E-01 Ex_ueg -0.7289089E-01 Ec_ueg -0.1013358E-01 Delta_ex -0.8128740E-01 Delta_ec 0.1768275E-01 Delta_et -0.2400308E+00 Pxc 0.7193002E+01 Qxc -0.4596988E+01 3,-1 102 3 +1 0.102902 -2.438615 1.554925 Rho 0.2428310E-01 |GRAD(Rho)| 0.2673874E-15 GRAD(Rho)x 0.8848529E-16 GRAD(Rho)y 0.1152803E-17 GRAD(Rho)z 0.2523193E-15 Laplacian 0.8237737E-01 (-1/4)Del**2(Rho)) -0.2059434E-01 Diamond 0.7938596E-02 Metallicity 0.1703382E+01 Ellipticity -0.2222997E+01 Gb(Abramov) 0.1957623E-01 Vb(Abramov) -0.1855812E-01 Hb(Abramov) 0.1018109E-02 Ex_ueg -0.5193464E-02 Ec_ueg -0.1052687E-02 Delta_ex -0.4811429E-02 Delta_ec 0.9115828E-03 Delta_et -0.8112137E-02 Pxc 0.4933530E+01 Qxc -0.5278104E+01 3,+1 103 3 -1 1.566293 -2.384584 2.396464 Rho 0.1974089E+00 |GRAD(Rho)| 0.6044543E-15 GRAD(Rho)x -0.3918307E-15 GRAD(Rho)y 0.3708242E-15 GRAD(Rho)z 0.2726226E-15 Laplacian 0.7391323E+00 (-1/4)Del**2(Rho)) -0.1847831E+00 Diamond 0.2085207E+01 Metallicity 0.6239772E+01 Ellipticity 0.5769600E-01 Gb(Abramov) 0.3153561E+00 Vb(Abramov) -0.4459291E+00 Hb(Abramov) -0.1305730E+00 Ex_ueg -0.8489340E-01 Ec_ueg -0.1154480E-01 Delta_ex -0.8503681E-01 Delta_ec 0.1748807E-01 Delta_et -0.2402571E+00 Pxc 0.7353386E+01 Qxc -0.4862561E+01 3,-1 104 3 -1 2.214467 -2.597868 0.879612 Rho 0.6421663E-01 |GRAD(Rho)| 0.1870184E-13 GRAD(Rho)x 0.1337902E-14 GRAD(Rho)y 0.1475994E-14 GRAD(Rho)z -0.1859544E-13 Laplacian 0.2490906E+00 (-1/4)Del**2(Rho)) -0.6227264E-01 Diamond 0.1757769E+00 Metallicity 0.2848842E+01 Ellipticity 0.1517495E-01 Gb(Abramov) 0.7108258E-01 Vb(Abramov) -0.7989252E-01 Hb(Abramov) -0.8809940E-02 Ex_ueg -0.1899248E-01 Ec_ueg -0.3214606E-02 Delta_ex -0.2179785E-01 Delta_ec 0.7316048E-02 Delta_et -0.8219382E-01 Pxc 0.5908184E+01 Qxc -0.2979457E+01 3,-1 105 3 -1 3.009014 -3.055453 -0.252531 Rho 0.2390852E+00 |GRAD(Rho)| 0.1393864E-14 GRAD(Rho)x -0.1142099E-14 GRAD(Rho)y 0.7968886E-15 GRAD(Rho)z -0.5862823E-16 Laplacian 0.8862069E+00 (-1/4)Del**2(Rho)) -0.2215517E+00 Diamond 0.3107798E+01 Metallicity 0.7161423E+01 Ellipticity 0.3245911E-01 Gb(Abramov) 0.4121387E+00 Vb(Abramov) -0.6027258E+00 Hb(Abramov) -0.1905870E+00 Ex_ueg -0.1095945E+00 Ec_ueg -0.1437590E-01 Delta_ex -0.1069004E+00 Delta_ec 0.1948373E-01 Delta_et -0.2693405E+00 Pxc 0.7623487E+01 Qxc -0.5486650E+01 3,-1 106 3 -1 2.721660 -1.545272 -0.074937 Rho 0.1250306E+00 |GRAD(Rho)| 0.3446395E-15 GRAD(Rho)x -0.1502162E-15 GRAD(Rho)y 0.2955264E-15 GRAD(Rho)z 0.9421039E-16 Laplacian 0.5372915E+00 (-1/4)Del**2(Rho)) -0.1343229E+00 Diamond 0.8979765E+00 Metallicity 0.4009561E+01 Ellipticity 0.2418147E-01 Gb(Abramov) 0.1793112E+00 Vb(Abramov) -0.2242996E+00 Hb(Abramov) -0.4498834E-01 Ex_ueg -0.4617498E-01 Ec_ueg -0.6864840E-02 Delta_ex -0.5549775E-01 Delta_ec 0.1477034E-01 Delta_et -0.1921036E+00 Pxc 0.6726301E+01 Qxc -0.3757377E+01 3,-1 107 3 -1 -2.769155 2.280326 1.463953 Rho 0.1991607E+00 |GRAD(Rho)| 0.2270423E-13 GRAD(Rho)x -0.1019811E-13 GRAD(Rho)y 0.1929965E-13 GRAD(Rho)z -0.6245330E-14 Laplacian 0.7341988E+00 (-1/4)Del**2(Rho)) -0.1835497E+00 Diamond 0.2114911E+01 Metallicity 0.6374883E+01 Ellipticity 0.6086680E-01 Gb(Abramov) 0.3173845E+00 Vb(Abramov) -0.4512192E+00 Hb(Abramov) -0.1338348E+00 Ex_ueg -0.8589936E-01 Ec_ueg -0.1166187E-01 Delta_ex -0.8480638E-01 Delta_ec 0.1759185E-01 Delta_et -0.2427614E+00 Pxc 0.7365831E+01 Qxc -0.4820777E+01 3,-1 108 3 -1 -0.635968 0.149579 0.238028 Rho 0.1195809E+00 |GRAD(Rho)| 0.3522436E-15 GRAD(Rho)x 0.1262600E-15 GRAD(Rho)y -0.3162728E-15 GRAD(Rho)z 0.9003050E-16 Laplacian 0.5754707E+00 (-1/4)Del**2(Rho)) -0.1438677E+00 Diamond 0.1050763E+01 Metallicity 0.3475574E+01 Ellipticity 0.8743318E-02 Gb(Abramov) 0.1792489E+00 Vb(Abramov) -0.2146301E+00 Hb(Abramov) -0.3538123E-01 Ex_ueg -0.4351119E-01 Ec_ueg -0.6525759E-02 Delta_ex -0.6069169E-01 Delta_ec 0.1933163E-01 Delta_et -0.2547237E+00 Pxc 0.6667606E+01 Qxc -0.3139503E+01 3,-1 109 3 -1 0.185114 -2.784014 2.564163 Rho 0.8752468E-01 |GRAD(Rho)| 0.2655766E-15 GRAD(Rho)x -0.1506025E-15 GRAD(Rho)y -0.2119920E-15 GRAD(Rho)z -0.5393736E-16 Laplacian 0.3477052E+00 (-1/4)Del**2(Rho)) -0.8692631E-01 Diamond 0.3686410E+00 Metallicity 0.3419423E+01 Ellipticity 0.1819200E-01 Gb(Abramov) 0.1074905E+00 Vb(Abramov) -0.1280547E+00 Hb(Abramov) -0.2056420E-01 Ex_ueg -0.2870070E-01 Ec_ueg -0.4575757E-02 Delta_ex -0.3286858E-01 Delta_ec 0.9996670E-02 Delta_et -0.1208261E+00 Pxc 0.6272338E+01 Qxc -0.3287953E+01 3,-1 110 3 -1 0.985475 -2.349328 3.791221 Rho 0.2418840E+00 |GRAD(Rho)| 0.4309094E-15 GRAD(Rho)x -0.7788637E-16 GRAD(Rho)y 0.1653408E-16 GRAD(Rho)z -0.4234894E-15 Laplacian 0.8935804E+00 (-1/4)Del**2(Rho)) -0.2233951E+00 Diamond 0.3168419E+01 Metallicity 0.7241436E+01 Ellipticity 0.8739906E-02 Gb(Abramov) 0.4185469E+00 Vb(Abramov) -0.6136988E+00 Hb(Abramov) -0.1951518E+00 Ex_ueg -0.1113084E+00 Ec_ueg -0.1456944E-01 Delta_ex -0.1080686E+00 Delta_ec 0.1948907E-01 Delta_et -0.2691126E+00 Pxc 0.7639850E+01 Qxc -0.5545088E+01 3,-1 111 3 -1 -3.180265 1.835956 0.011802 Rho 0.1807697E+00 |GRAD(Rho)| 0.1203488E-12 GRAD(Rho)x 0.5919183E-13 GRAD(Rho)y 0.8355103E-13 GRAD(Rho)z 0.6324062E-13 Laplacian 0.6812813E+00 (-1/4)Del**2(Rho)) -0.1703203E+00 Diamond 0.1749714E+01 Metallicity 0.5845605E+01 Ellipticity 0.6066347E-01 Gb(Abramov) 0.2794844E+00 Vb(Abramov) -0.3886485E+00 Hb(Abramov) -0.1091641E+00 Ex_ueg -0.7548939E-01 Ec_ueg -0.1044153E-01 Delta_ex -0.7681344E-01 Delta_ec 0.1678960E-01 Delta_et -0.2295847E+00 Pxc 0.7229726E+01 Qxc -0.4575060E+01 3,-1 112 3 -1 -0.017615 3.120326 -0.088457 Rho 0.1244475E+00 |GRAD(Rho)| 0.2288964E-09 GRAD(Rho)x -0.2229106E-09 GRAD(Rho)y -0.1507804E-10 GRAD(Rho)z 0.4977020E-10 Laplacian 0.5355753E+00 (-1/4)Del**2(Rho)) -0.1338938E+00 Diamond 0.8904109E+00 Metallicity 0.3991197E+01 Ellipticity 0.2278466E-01 Gb(Abramov) 0.1783287E+00 Vb(Abramov) -0.2227635E+00 Hb(Abramov) -0.4443483E-01 Ex_ueg -0.4588811E-01 Ec_ueg -0.6828466E-02 Delta_ex -0.5526308E-01 Delta_ec 0.1474640E-01 Delta_et -0.1916471E+00 Pxc 0.6720120E+01 Qxc -0.3747563E+01 3,-1 113 3 -1 -3.103983 -0.761316 -1.291355 Rho 0.2339590E+00 |GRAD(Rho)| 0.3127159E-15 GRAD(Rho)x -0.2129102E-16 GRAD(Rho)y -0.2112161E-16 GRAD(Rho)z -0.3112744E-15 Laplacian 0.8687324E+00 (-1/4)Del**2(Rho)) -0.2171831E+00 Diamond 0.2978036E+01 Metallicity 0.7046281E+01 Ellipticity 0.2077920E-01 Gb(Abramov) 0.3998443E+00 Vb(Abramov) -0.5825055E+00 Hb(Abramov) -0.1826612E+00 Ex_ueg -0.1064726E+00 Ec_ueg -0.1402251E-01 Delta_ex -0.1042563E+00 Delta_ec 0.1932015E-01 Delta_et -0.2672957E+00 Pxc 0.7592978E+01 Qxc -0.5396245E+01 3,-1 114 3 -1 -1.538193 -2.897410 0.259471 Rho 0.1692694E+00 |GRAD(Rho)| 0.3216535E-14 GRAD(Rho)x 0.2053614E-14 GRAD(Rho)y -0.2325939E-14 GRAD(Rho)z 0.8478054E-15 Laplacian 0.7146356E+00 (-1/4)Del**2(Rho)) -0.1786589E+00 Diamond 0.1662562E+01 Metallicity 0.4994508E+01 Ellipticity 0.2952648E-01 Gb(Abramov) 0.2678248E+00 Vb(Abramov) -0.3569907E+00 Hb(Abramov) -0.8916592E-01 Ex_ueg -0.6915492E-01 Ec_ueg -0.9688240E-02 Delta_ex -0.7897737E-01 Delta_ec 0.1740616E-01 Delta_et -0.2348400E+00 Pxc 0.7138027E+01 Qxc -0.4537322E+01 3,-1 115 3 -1 2.205571 -2.292987 -1.221059 Rho 0.2418655E+00 |GRAD(Rho)| 0.3458549E-15 GRAD(Rho)x -0.8921629E-16 GRAD(Rho)y -0.2404218E-16 GRAD(Rho)z -0.3332837E-15 Laplacian 0.9235735E+00 (-1/4)Del**2(Rho)) -0.2308934E+00 Diamond 0.3261316E+01 Metallicity 0.7005376E+01 Ellipticity 0.1805063E-01 Gb(Abramov) 0.4235114E+00 Vb(Abramov) -0.6161294E+00 Hb(Abramov) -0.1926180E+00 Ex_ueg -0.1112970E+00 Ec_ueg -0.1456816E-01 Delta_ex -0.1116244E+00 Delta_ec 0.2002000E-01 Delta_et -0.2758859E+00 Pxc 0.7639743E+01 Qxc -0.5575646E+01 3,-1 116 3 -1 -2.875729 -0.191486 2.433548 Rho 0.2104418E+00 |GRAD(Rho)| 0.3332099E-15 GRAD(Rho)x 0.7968886E-17 GRAD(Rho)y -0.1779176E-15 GRAD(Rho)z 0.2816215E-15 Laplacian 0.7804543E+00 (-1/4)Del**2(Rho)) -0.1951136E+00 Diamond 0.2376123E+01 Metallicity 0.6573840E+01 Ellipticity 0.5522333E-01 Gb(Abramov) 0.3438499E+00 Vb(Abramov) -0.4925863E+00 Hb(Abramov) -0.1487364E+00 Ex_ueg -0.9244735E-01 Ec_ueg -0.1241982E-01 Delta_ex -0.9126051E-01 Delta_ec 0.1812697E-01 Delta_et -0.2502372E+00 Pxc 0.7443532E+01 Qxc -0.5034516E+01 3,-1 117 3 -1 -2.533384 0.319544 3.809031 Rho 0.2398388E+00 |GRAD(Rho)| 0.2504619E-14 GRAD(Rho)x 0.1993251E-14 GRAD(Rho)y 0.1036551E-14 GRAD(Rho)z -0.1107079E-14 Laplacian 0.8908767E+00 (-1/4)Del**2(Rho)) -0.2227192E+00 Diamond 0.3124411E+01 Metallicity 0.7161343E+01 Ellipticity 0.1095347E-01 Gb(Abramov) 0.4143075E+00 Vb(Abramov) -0.6058959E+00 Hb(Abramov) -0.1915884E+00 Ex_ueg -0.1100553E+00 Ec_ueg -0.1442797E-01 Delta_ex -0.1074902E+00 Delta_ec 0.1945758E-01 Delta_et -0.2685156E+00 Pxc 0.7627913E+01 Qxc -0.5524337E+01 3,-1 118 3 -1 0.889812 3.046334 -1.239336 Rho 0.2421571E+00 |GRAD(Rho)| 0.2587893E-15 GRAD(Rho)x -0.3571091E-16 GRAD(Rho)y -0.2110128E-15 GRAD(Rho)z -0.1454999E-15 Laplacian 0.9241275E+00 (-1/4)Del**2(Rho)) -0.2310319E+00 Diamond 0.3268375E+01 Metallicity 0.7015253E+01 Ellipticity 0.1858643E-01 Gb(Abramov) 0.4241458E+00 Vb(Abramov) -0.6172597E+00 Hb(Abramov) -0.1931139E+00 Ex_ueg -0.1114760E+00 Ec_ueg -0.1458836E-01 Delta_ex -0.1117286E+00 Delta_ec 0.2002819E-01 Delta_et -0.2760223E+00 Pxc 0.7641437E+01 Qxc -0.5578568E+01 3,-1 119 3 -1 1.281176 2.551670 2.387592 Rho 0.1983711E+00 |GRAD(Rho)| 0.4374777E-14 GRAD(Rho)x 0.9089765E-16 GRAD(Rho)y -0.3575861E-14 GRAD(Rho)z 0.2518656E-14 Laplacian 0.7396592E+00 (-1/4)Del**2(Rho)) -0.1849148E+00 Diamond 0.2100943E+01 Metallicity 0.6286064E+01 Ellipticity 0.5514265E-01 Gb(Abramov) 0.3170076E+00 Vb(Abramov) -0.4491004E+00 Hb(Abramov) -0.1320928E+00 Ex_ueg -0.8544558E-01 Ec_ueg -0.1160908E-01 Delta_ex -0.8521673E-01 Delta_ec 0.1750218E-01 Delta_et -0.2406356E+00 Pxc 0.7360235E+01 Qxc -0.4868920E+01 3,-1 120 3 +1 1.136809 2.336724 1.022791 Rho 0.2876086E-01 |GRAD(Rho)| 0.2653069E-16 GRAD(Rho)x -0.6407899E-18 GRAD(Rho)y 0.8446860E-17 GRAD(Rho)z 0.2514195E-16 Laplacian 0.1087853E+00 (-1/4)Del**2(Rho)) -0.2719633E-01 Diamond 0.1484007E-01 Metallicity 0.1710196E+01 Ellipticity -0.2641048E+01 Gb(Abramov) 0.2588273E-01 Vb(Abramov) -0.2456913E-01 Hb(Abramov) 0.1313601E-02 Ex_ueg -0.6508100E-02 Ec_ueg -0.1279870E-02 Delta_ex -0.6807309E-02 Delta_ec 0.1457185E-02 Delta_et -0.1335461E-01 Pxc 0.5084971E+01 Qxc -0.4671547E+01 3,+1 121 3 -1 1.537682 2.038046 3.788083 Rho 0.2417300E+00 |GRAD(Rho)| 0.3721859E-15 GRAD(Rho)x -0.4344940E-16 GRAD(Rho)y -0.7310233E-16 GRAD(Rho)z -0.3623404E-15 Laplacian 0.8894953E+00 (-1/4)Del**2(Rho)) -0.2223738E+00 Diamond 0.3154341E+01 Metallicity 0.7266975E+01 Ellipticity 0.8076952E-02 Gb(Abramov) 0.4175800E+00 Vb(Abramov) -0.6127863E+00 Hb(Abramov) -0.1952062E+00 Ex_ueg -0.1112139E+00 Ec_ueg -0.1455878E-01 Delta_ex -0.1075715E+00 Delta_ec 0.1943026E-01 Delta_et -0.2684155E+00 Pxc 0.7638955E+01 Qxc -0.5536289E+01 3,-1 122 3 -1 1.026690 2.108034 0.151156 Rho 0.6699249E-01 |GRAD(Rho)| 0.7167927E-16 GRAD(Rho)x 0.1333558E-16 GRAD(Rho)y -0.5313268E-16 GRAD(Rho)z 0.4622767E-16 Laplacian 0.2433749E+00 (-1/4)Del**2(Rho)) -0.6084373E-01 Diamond 0.1776262E+00 Metallicity 0.3128822E+01 Ellipticity 0.1667204E-01 Gb(Abramov) 0.7229069E-01 Vb(Abramov) -0.8373764E-01 Hb(Abramov) -0.1144695E-01 Ex_ueg -0.2009493E-01 Ec_ueg -0.3373712E-02 Delta_ex -0.2140567E-01 Delta_ec 0.6922274E-02 Delta_et -0.7845858E-01 Pxc 0.5956326E+01 Qxc -0.3092289E+01 3,-1 123 3 -1 -0.058515 -0.012873 -0.720182 Rho 0.1743932E+00 |GRAD(Rho)| 0.4590256E-13 GRAD(Rho)x 0.3577364E-14 GRAD(Rho)y -0.2901178E-14 GRAD(Rho)z 0.4567090E-13 Laplacian 0.1122356E+01 (-1/4)Del**2(Rho)) -0.2805890E+00 Diamond 0.3126906E+01 Metallicity 0.3342194E+01 Ellipticity 0.3493944E-02 Gb(Abramov) 0.3433565E+00 Vb(Abramov) -0.4061240E+00 Hb(Abramov) -0.6276746E-01 Ex_ueg -0.7195998E-01 Ec_ueg -0.1002291E-01 Delta_ex -0.1283941E+00 Delta_ec 0.3324424E-01 Delta_et -0.4676770E+00 Pxc 0.7179550E+01 Qxc -0.3862146E+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 77 114 87 89 88 105 122 118 112 59 82 60 86 117 74 75 116 94 100 106 115 104 62 121 96 95 58 69 119 92 46 48 111 107 93 113 98 85 84 83 78 110 101 79 103 109 65 70 97 90 91 80 72 52 51 123 54 108 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 2.399321 1.860613 1.810840 1.860263 1.734799 1.745605 2.271621 1.739517 1.976973 1.745826 2.024748 2.277512 2.375307 1.743827 1.855838 2.060171 1.797340 2.122464 2.274736 1.975503 1.740021 2.274142 2.025933 1.741006 2.426250 2.031055 1.837391 2.138990 1.819532 1.734872 2.405550 1.861502 1.852062 1.814621 2.271429 1.725968 1.986432 2.050076 2.412311 1.734061 2.400345 1.740691 1.849007 2.018929 1.821420 2.133968 2.406949 1.863182 1.733976 1.807821 1.861835 1.707094 3.030351 3.107656 3.124978 1.558294 1.706834 1.711972 2.400011 1.860802 1.811135 1.860667 1.734808 1.745634 2.272100 1.739520 1.977196 1.745854 2.025549 2.278004 2.375875 1.743844 1.856244 2.060400 1.797604 2.123305 2.275218 1.975742 1.740023 2.274617 2.026740 1.741015 2.426673 2.031285 1.837783 2.139905 1.819957 1.734880 2.406282 1.861660 1.852430 1.814938 2.271997 1.726004 1.986813 2.051066 2.412792 1.734135 2.400920 1.740703 1.849427 2.019229 1.821867 2.134851 2.407694 1.863355 1.733986 1.808093 1.862259 1.707176 3.087369 3.162707 3.184562 1.558298 1.706909 1.712069 27 22 23 23 21 22 27 21 23 23 25 27 27 22 25 24 22 25 27 23 20 27 25 23 27 25 23 25 23 21 27 22 22 23 27 22 24 26 27 23 27 21 23 25 23 25 27 22 23 23 23 23 33 35 35 21 21 23 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 W O W W W W W O O Mo W W O O O O O O O O O O O O O O O O O O O O O O O Si O O O O O 2.5142 -0.7840 2.3923 2.4464 2.3888 2.4538 2.5101 -0.7880 -0.7681 2.2273 2.4619 2.5169 -1.1745 -0.9691 -1.1708 -1.1670 -0.6583 -0.9994 -0.7853 -0.9641 -0.7942 -0.9697 -0.7460 -0.9720 -1.0003 -0.7843 -0.9599 -0.7463 -0.9297 -0.7663 -0.9209 -0.9469 -0.9235 -0.9757 -0.8942 1.9392 -0.6897 -0.9305 -0.9748 -0.9297 -0.7677 2.0796 1.9652 2.1317 2.1040 2.1322 2.1028 2.0804 1.9657 1.9708 2.0204 2.1011 2.0804 1.9012 1.9073 1.9010 1.9047 1.9801 1.9277 1.9657 1.9354 1.9643 1.9341 1.9658 1.9311 1.9276 1.9650 1.9368 1.9658 1.9512 1.9710 1.9556 1.9483 1.9552 1.9468 1.9576 2.3677 1.9786 1.9546 1.9475 1.9513 1.9706 6.0893 4.7841 6.1042 6.0897 6.1050 6.0914 6.0930 4.7870 4.7603 6.0957 6.0900 6.0889 5.2444 5.0343 5.2413 5.2335 4.6433 5.0417 4.7842 4.9970 4.7950 5.0042 4.7440 5.0127 5.0425 4.7846 4.9914 4.7442 4.9469 4.7583 4.9269 4.9642 4.9302 4.9928 4.9044 7.1002 4.6779 4.9379 4.9911 4.9466 4.7602 3.2889 0.0347 3.3439 3.3309 3.3462 3.3232 3.2886 0.0354 0.0370 3.6567 3.3180 3.2860 0.0289 0.0275 0.0284 0.0288 0.0350 0.0300 0.0354 0.0317 0.0349 0.0313 0.0362 0.0281 0.0301 0.0347 0.0317 0.0362 0.0316 0.0371 0.0384 0.0343 0.0381 0.0361 0.0321 0.5929 0.0332 0.0380 0.0362 0.0318 0.0370 14.0279 0.0000 14.0279 14.0290 14.0279 14.0289 14.0279 0.0000 0.0000 0.0000 14.0290 14.0279 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 W O W W W W W O O Mo W W O O O O O O O O O O O O O O O O O O O O O O O Si O O O O O 2.462119 -0.823249 2.478450 2.486307 2.477938 2.485184 2.461230 -0.822139 -0.796359 3.126884 2.491047 2.463384 -1.072257 -1.041671 -1.071793 -1.128390 -0.948349 -0.967152 -0.819640 -0.954262 -0.830369 -0.959458 -0.807736 -1.076935 -0.967450 -0.823652 -0.952836 -0.808494 -0.941696 -0.794676 -0.895251 -1.024852 -0.897154 -0.932779 -0.960614 1.719157 -0.960681 -0.901626 -0.931519 -0.942299 -0.796362 1.942858 -0.716555 1.948497 1.927638 1.947447 1.929528 1.934731 -0.711203 -0.670298 2.341590 1.931723 1.935671 -0.771874 -0.999973 -0.769338 -0.841995 -0.721779 -0.711743 -0.709268 -0.719947 -0.719443 -0.722556 -0.704415 -0.819549 -0.710335 -0.717430 -0.720547 -0.705126 -0.792578 -0.673264 -0.741018 -0.829890 -0.740938 -0.752937 -0.823275 1.374211 -0.737485 -0.745021 -0.750530 -0.792100 -0.671482 2.033166 -0.694536 2.033187 2.003114 2.027811 2.012696 2.022875 -0.680482 -0.649072 2.433079 2.010984 2.033069 -0.811600 -0.984270 -0.801887 -0.858237 -0.725009 -0.816452 -0.678347 -0.806343 -0.692075 -0.808717 -0.708010 -0.921813 -0.816312 -0.697269 -0.806100 -0.708179 -0.832937 -0.655316 -0.755563 -0.885674 -0.754979 -0.802026 -0.849149 1.364093 -0.723267 -0.764065 -0.796227 -0.834306 -0.655855 -1.30549300 -0.67739327 -16.37027862 16.43621597 -4.42258499 3.41095176 3.65501450 -12.77913814 0.60402908 17.20172313 -303.8971 320.0874 -48.8249 -308.0985 -20.4655 -361.1987 Apr16-2024 05:06:52 Nodes: 1 Procs: 1 Apr16-2024 05:06:52 Nodes: 1 Procs: 1 0 Apr16-2024 05:06:53 Nodes: 1 Procs: 1 Apr16-2024 05:06:53 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Apr16-2024 05:06:54 Nodes: 1 Procs: 1 Apr16-2024 05:06:54 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Apr16-2024 05:06:55 Nodes: 1 Procs: 1 Apr16-2024 05:06:56 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Apr16-2024 05:06:57 Nodes: 1 Procs: 28 *** (NO TITLE) *** -4 -12.62857716 -13.02925232 -12.92018432 -13.18655465 -13.21748592 -13.23663613 -13.24539875 -13.26013498 -13.26383870 -13.26858597 -13.26977369 -13.27040917 -13.27077155 -13.27204351 -13.27224400 -13.27280106 -13.27292629 -13.27316154 -13.27333524 -13.27348615 -13.27355366 -13.27363068 -13.27367163 -13.27370030 -13.27374060 -13.27378285 -13.27380675 -13.27380653 GEOMETRY CONVERGED