ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar01-2024 02:12:58 Arsenic (TZP, 3p frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.64 0.02 0.70 1 2 3 1 2 3 1 2 3 4 2.000 0.000 0.000 3.000 0.000 0.000 10.000 0.000 0.000 0.000 -14.453 3.868 46.848 -5.206 2.716 28.135 -40.711 6.242 57.060 417.392 S S S P P P D D D D D S P P S D P S D D 1 1 1 2 2 2 3 3 3 4 10.00 2.00 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -40.7110 -14.4532 -5.2063 2.7160 3.8682 6.2422 28.1350 46.8475 57.0600 417.3918 1 As 0.0000 2.0000 3.0000 10.0000 0.0000 Mar01-2024 02:12:58 Nodes: 1 Procs: 1 Mar01-2024 02:12:58 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar01-2024 02:12:59 Arsenic (TZP, 3p 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 Mar01-2024 02:12:58 Nodes: 1 Procs: 1 Mar01-2024 02:12:58 Nodes: 1 Procs: 1 0 Mar01-2024 02:12:59 Nodes: 1 Procs: 1 Mar01-2024 02:12:59 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar01-2024 02:13:00 Arsenic (TZP, 3p frozen) kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 kimik2221 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.42 0.01 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 Mar01-2024 02:12:58 Nodes: 1 Procs: 1 Mar01-2024 02:12:58 Nodes: 1 Procs: 1 0 Mar01-2024 02:12:59 Nodes: 1 Procs: 1 Mar01-2024 02:12:59 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar01-2024 02:13:00 Nodes: 1 Procs: 1 Mar01-2024 02:13:00 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar01-2024 02:13:02 Arsenic (TZP, 3p frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 1482.3611999999987 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0.2017217E-01 |GRAD(Rho)| 0.4772578E-13 GRAD(Rho)x -0.3300817E-13 GRAD(Rho)y 0.1053025E-13 GRAD(Rho)z 0.3282261E-13 Laplacian 0.7507991E-01 (-1/4)Del**2(Rho)) -0.1876998E-01 Diamond 0.7427246E-02 Metallicity 0.1371967E+01 Ellipticity -0.3562350E+01 Gb(Abramov) 0.1680528E-01 Vb(Abramov) -0.1484059E-01 Hb(Abramov) 0.1964693E-02 Ex_ueg -0.4055601E-02 Ec_ueg -0.8488558E-03 Delta_ex -0.4428206E-02 Delta_ec 0.1304239E-02 Delta_et -0.1090400E-01 Pxc 0.4777727E+01 Qxc -0.3395241E+01 3,+1 47 3 +1 -2.839231 -0.000000 0.082254 Rho 0.2803382E-01 |GRAD(Rho)| 0.1408368E-11 GRAD(Rho)x -0.1406755E-11 GRAD(Rho)y 0.1199778E-14 GRAD(Rho)z 0.6737118E-13 Laplacian 0.1133903E+00 (-1/4)Del**2(Rho)) -0.2834757E-01 Diamond 0.1888584E-01 Metallicity 0.1572200E+01 Ellipticity -0.9352332E+01 Gb(Abramov) 0.2632639E-01 Vb(Abramov) -0.2430521E-01 Hb(Abramov) 0.2021180E-02 Ex_ueg -0.6289675E-02 Ec_ueg -0.1242643E-02 Delta_ex -0.7414009E-02 Delta_ec 0.2177415E-02 Delta_et -0.1972431E-01 Pxc 0.5061531E+01 Qxc -0.3404959E+01 3,+1 48 3 -1 -3.012441 1.722784 -0.983512 Rho 0.2111962E+00 |GRAD(Rho)| 0.4684302E-15 GRAD(Rho)x -0.2098338E-15 GRAD(Rho)y -0.3534774E-16 GRAD(Rho)z 0.4173094E-15 Laplacian 0.8223979E+00 (-1/4)Del**2(Rho)) -0.2055995E+00 Diamond 0.2466687E+01 Metallicity 0.6275882E+01 Ellipticity 0.8673928E-02 Gb(Abramov) 0.3521193E+00 Vb(Abramov) -0.4986391E+00 Hb(Abramov) -0.1465198E+00 Ex_ueg -0.9288949E-01 Ec_ueg -0.1247076E-01 Delta_ex -0.9595090E-01 Delta_ec 0.1854196E-01 Delta_et -0.2540342E+00 Pxc 0.7448582E+01 Qxc -0.5174799E+01 3,-1 49 3 +1 -0.888434 1.538812 0.167667 Rho 0.8486619E-02 |GRAD(Rho)| 0.8592926E-16 GRAD(Rho)x 0.4401639E-16 GRAD(Rho)y 0.7294365E-16 GRAD(Rho)z 0.1120796E-16 Laplacian 0.3405972E-01 (-1/4)Del**2(Rho)) -0.8514931E-02 Diamond 0.8840051E-03 Metallicity 0.7143810E+00 Ellipticity -0.1394950E+01 Gb(Abramov) 0.6690438E-02 Vb(Abramov) -0.4865945E-02 Hb(Abramov) 0.1824493E-02 Ex_ueg -0.1278492E-02 Ec_ueg -0.2999100E-03 Delta_ex -0.1545656E-02 Delta_ec 0.4701537E-03 Delta_et -0.3209969E-02 Pxc 0.4262919E+01 Qxc -0.3287555E+01 3,+1 50 3 -1 -3.162284 1.513021 1.051799 Rho 0.8012093E-01 |GRAD(Rho)| 0.2232742E-13 GRAD(Rho)x -0.1479318E-14 GRAD(Rho)y 0.6802245E-14 GRAD(Rho)z -0.2121450E-13 Laplacian 0.3241722E+00 (-1/4)Del**2(Rho)) -0.8104305E-01 Diamond 0.3048311E+00 Metallicity 0.3165294E+01 Ellipticity 0.2514557E-01 Gb(Abramov) 0.9678288E-01 Vb(Abramov) -0.1125227E+00 Hb(Abramov) -0.1573983E-01 Ex_ueg -0.2551015E-01 Ec_ueg -0.4137522E-02 Delta_ex -0.2994319E-01 Delta_ec 0.9330235E-02 Delta_et -0.1104752E+00 Pxc 0.6165563E+01 Qxc -0.3209265E+01 3,-1 51 3 -1 -2.374013 2.338967 0.156794 Rho 0.1295152E+00 |GRAD(Rho)| 0.2189148E-12 GRAD(Rho)x -0.1848103E-12 GRAD(Rho)y -0.1084989E-12 GRAD(Rho)z -0.4468576E-13 Laplacian 0.5287756E+00 (-1/4)Del**2(Rho)) -0.1321939E+00 Diamond 0.8955003E+00 Metallicity 0.4320590E+01 Ellipticity 0.7049206E-02 Gb(Abramov) 0.1833219E+00 Vb(Abramov) -0.2344498E+00 Hb(Abramov) -0.5112796E-01 Ex_ueg -0.4839636E-01 Ec_ueg -0.7145392E-02 Delta_ex -0.5475823E-01 Delta_ec 0.1384435E-01 Delta_et -0.1801366E+00 Pxc 0.6773087E+01 Qxc -0.3955277E+01 3,-1 52 3 +1 -0.494438 0.856392 1.473345 Rho 0.5044818E-02 |GRAD(Rho)| 0.6207839E-12 GRAD(Rho)x -0.7490311E-13 GRAD(Rho)y -0.4202366E-12 GRAD(Rho)z -0.4507365E-12 Laplacian 0.1904588E-01 (-1/4)Del**2(Rho)) -0.4761469E-02 Diamond 0.2731488E-03 Metallicity 0.5368934E+00 Ellipticity -0.1383243E+01 Gb(Abramov) 0.3600380E-02 Vb(Abramov) -0.2439290E-02 Hb(Abramov) 0.1161089E-02 Ex_ueg -0.6390170E-03 Ec_ueg -0.1488420E-03 Delta_ex -0.7867478E-03 Delta_ec 0.3108125E-03 Delta_et -0.1809200E-02 Pxc 0.4293257E+01 Qxc -0.2531261E+01 3,+1 53 3 +3 -0.890973 -1.543210 1.318456 Rho 0.3565213E-02 |GRAD(Rho)| 0.2725455E-17 GRAD(Rho)x -0.1248211E-17 GRAD(Rho)y -0.1244695E-17 GRAD(Rho)z 0.2078656E-17 Laplacian 0.1445901E-01 (-1/4)Del**2(Rho)) -0.3614753E-02 Diamond 0.8838456E-04 Metallicity 0.3965369E+00 Ellipticity -0.2224714E+00 Gb(Abramov) 0.2648733E-02 Vb(Abramov) -0.1682712E-02 Hb(Abramov) 0.9660205E-03 Ex_ueg -0.4022527E-03 Ec_ueg -0.8570042E-04 Delta_ex -0.4913614E-03 Delta_ec 0.1281236E-03 Delta_et -0.7638212E-03 Pxc 0.4693708E+01 Qxc -0.3835057E+01 3,+3 54 3 +1 -0.494438 -0.856392 1.473345 Rho 0.5044818E-02 |GRAD(Rho)| 0.6246092E-17 GRAD(Rho)x -0.1717981E-17 GRAD(Rho)y 0.1802271E-17 GRAD(Rho)z -0.5728353E-17 Laplacian 0.1904588E-01 (-1/4)Del**2(Rho)) -0.4761469E-02 Diamond 0.2731488E-03 Metallicity 0.5368934E+00 Ellipticity -0.1383243E+01 Gb(Abramov) 0.3600380E-02 Vb(Abramov) -0.2439290E-02 Hb(Abramov) 0.1161089E-02 Ex_ueg -0.6390170E-03 Ec_ueg -0.1488420E-03 Delta_ex -0.7867478E-03 Delta_ec 0.3108125E-03 Delta_et -0.1809200E-02 Pxc 0.4293257E+01 Qxc -0.2531261E+01 3,+1 55 3 +3 0.000000 -0.000000 1.741473 Rho 0.2997911E-02 |GRAD(Rho)| 0.1211512E-14 GRAD(Rho)x -0.1068114E-14 GRAD(Rho)y 0.2715866E-17 GRAD(Rho)z 0.5717405E-15 Laplacian 0.1154109E-01 (-1/4)Del**2(Rho)) -0.2885272E-02 Diamond 0.5057817E-04 Metallicity 0.3721611E+00 Ellipticity -0.2995071E-09 Gb(Abramov) 0.2102479E-02 Vb(Abramov) -0.1319686E-02 Hb(Abramov) 0.7827930E-03 Ex_ueg -0.3192592E-03 Ec_ueg -0.6179912E-04 Delta_ex -0.3660149E-03 Delta_ec 0.8510640E-04 Delta_et -0.5115860E-03 Pxc 0.5166079E+01 Qxc -0.4300675E+01 3,+3 56 3 +3 -0.890973 1.543210 1.318456 Rho 0.3565213E-02 |GRAD(Rho)| 0.4359888E-17 GRAD(Rho)x 0.1086212E-17 GRAD(Rho)y -0.1614888E-17 GRAD(Rho)z -0.3901397E-17 Laplacian 0.1445901E-01 (-1/4)Del**2(Rho)) -0.3614753E-02 Diamond 0.8838456E-04 Metallicity 0.3965369E+00 Ellipticity -0.2224714E+00 Gb(Abramov) 0.2648733E-02 Vb(Abramov) -0.1682712E-02 Hb(Abramov) 0.9660205E-03 Ex_ueg -0.4022527E-03 Ec_ueg -0.8570042E-04 Delta_ex -0.4913614E-03 Delta_ec 0.1281236E-03 Delta_et -0.7638212E-03 Pxc 0.4693708E+01 Qxc -0.3835057E+01 3,+3 57 3 +1 1.531507 -1.712346 1.399788 Rho 0.2017217E-01 |GRAD(Rho)| 0.1135057E-16 GRAD(Rho)x 0.8249677E-17 GRAD(Rho)y -0.1114609E-17 GRAD(Rho)z -0.7715952E-17 Laplacian 0.7507991E-01 (-1/4)Del**2(Rho)) -0.1876998E-01 Diamond 0.7427246E-02 Metallicity 0.1371967E+01 Ellipticity -0.3562350E+01 Gb(Abramov) 0.1680528E-01 Vb(Abramov) -0.1484059E-01 Hb(Abramov) 0.1964693E-02 Ex_ueg -0.4055601E-02 Ec_ueg -0.8488558E-03 Delta_ex -0.4428206E-02 Delta_ec 0.1304239E-02 Delta_et -0.1090400E-01 Pxc 0.4777727E+01 Qxc -0.3395241E+01 3,+1 58 3 -1 -0.050321 4.538085 0.040004 Rho 0.2069058E+00 |GRAD(Rho)| 0.1351556E-14 GRAD(Rho)x -0.1222709E-15 GRAD(Rho)y 0.1341321E-14 GRAD(Rho)z 0.1123030E-15 Laplacian 0.7729382E+00 (-1/4)Del**2(Rho)) -0.1932346E+00 Diamond 0.2289287E+01 Metallicity 0.6452916E+01 Ellipticity 0.1780597E-01 Gb(Abramov) 0.3366441E+00 Vb(Abramov) -0.4800537E+00 Hb(Abramov) -0.1434096E+00 Ex_ueg -0.9038198E-01 Ec_ueg -0.1218148E-01 Delta_ex -0.8988279E-01 Delta_ec 0.1784587E-01 Delta_et -0.2453616E+00 Pxc 0.7419621E+01 Qxc -0.5036615E+01 3,-1 59 3 -1 -0.838598 -3.225439 0.156794 Rho 0.1295152E+00 |GRAD(Rho)| 0.1513268E-12 GRAD(Rho)x 0.1307211E-12 GRAD(Rho)y -0.7035540E-13 GRAD(Rho)z -0.2935864E-13 Laplacian 0.5287756E+00 (-1/4)Del**2(Rho)) -0.1321939E+00 Diamond 0.8955003E+00 Metallicity 0.4320590E+01 Ellipticity 0.7049206E-02 Gb(Abramov) 0.1833219E+00 Vb(Abramov) -0.2344498E+00 Hb(Abramov) -0.5112796E-01 Ex_ueg -0.4839636E-01 Ec_ueg -0.7145392E-02 Delta_ex -0.5475823E-01 Delta_ec 0.1384435E-01 Delta_et -0.1801366E+00 Pxc 0.6773087E+01 Qxc -0.3955277E+01 3,-1 60 3 +1 1.776867 0.000000 0.167667 Rho 0.8486619E-02 |GRAD(Rho)| 0.1045742E-12 GRAD(Rho)x 0.9943351E-13 GRAD(Rho)y 0.3231700E-13 GRAD(Rho)z 0.2085587E-14 Laplacian 0.3405972E-01 (-1/4)Del**2(Rho)) -0.8514931E-02 Diamond 0.8840051E-03 Metallicity 0.7143810E+00 Ellipticity -0.1394950E+01 Gb(Abramov) 0.6690438E-02 Vb(Abramov) -0.4865945E-02 Hb(Abramov) 0.1824493E-02 Ex_ueg -0.1278492E-02 Ec_ueg -0.2999100E-03 Delta_ex -0.1545656E-02 Delta_ec 0.4701537E-03 Delta_et -0.3209969E-02 Pxc 0.4262919E+01 Qxc -0.3287555E+01 3,+1 61 3 +1 0.988876 0.000000 1.473345 Rho 0.5044818E-02 |GRAD(Rho)| 0.3088276E-17 GRAD(Rho)x 0.1051043E-17 GRAD(Rho)y 0.2859434E-17 GRAD(Rho)z 0.5063534E-18 Laplacian 0.1904588E-01 (-1/4)Del**2(Rho)) -0.4761469E-02 Diamond 0.2731488E-03 Metallicity 0.5368934E+00 Ellipticity -0.1383243E+01 Gb(Abramov) 0.3600380E-02 Vb(Abramov) -0.2439290E-02 Hb(Abramov) 0.1161089E-02 Ex_ueg -0.6390170E-03 Ec_ueg -0.1488420E-03 Delta_ex -0.7867478E-03 Delta_ec 0.3108125E-03 Delta_et -0.1809200E-02 Pxc 0.4293257E+01 Qxc -0.2531261E+01 3,+1 62 3 -1 0.953777 -1.651989 1.595736 Rho 0.2343417E-01 |GRAD(Rho)| 0.8552283E-16 GRAD(Rho)x 0.1444674E-16 GRAD(Rho)y 0.9892948E-17 GRAD(Rho)z -0.8371126E-16 Laplacian 0.9009561E-01 (-1/4)Del**2(Rho)) -0.2252390E-01 Diamond 0.1540644E-01 Metallicity 0.1467773E+01 Ellipticity 0.8910836E-01 Gb(Abramov) 0.2052593E-01 Vb(Abramov) -0.1852796E-01 Hb(Abramov) 0.1997972E-02 Ex_ueg -0.4952805E-02 Ec_ueg -0.1010205E-02 Delta_ex -0.6055412E-02 Delta_ec 0.2506766E-02 Delta_et -0.2150872E-01 Pxc 0.4902773E+01 Qxc -0.2415628E+01 3,-1 63 3 +3 1.781945 0.000000 1.318456 Rho 0.3565213E-02 |GRAD(Rho)| 0.2532859E-17 GRAD(Rho)x -0.1765848E-17 GRAD(Rho)y 0.1807070E-17 GRAD(Rho)z 0.1779146E-18 Laplacian 0.1445901E-01 (-1/4)Del**2(Rho)) -0.3614753E-02 Diamond 0.8838456E-04 Metallicity 0.3965369E+00 Ellipticity -0.2224714E+00 Gb(Abramov) 0.2648733E-02 Vb(Abramov) -0.1682712E-02 Hb(Abramov) 0.9660205E-03 Ex_ueg -0.4022527E-03 Ec_ueg -0.8570042E-04 Delta_ex -0.4913614E-03 Delta_ec 0.1281236E-03 Delta_et -0.7638212E-03 Pxc 0.4693708E+01 Qxc -0.3835057E+01 3,+3 64 3 -1 1.296879 0.898640 3.029200 Rho 0.1263023E+00 |GRAD(Rho)| 0.6658398E-13 GRAD(Rho)x -0.3912565E-13 GRAD(Rho)y -0.4603181E-13 GRAD(Rho)z 0.2799432E-13 Laplacian 0.5209715E+00 (-1/4)Del**2(Rho)) -0.1302429E+00 Diamond 0.8491045E+00 Metallicity 0.4205502E+01 Ellipticity 0.1609339E-01 Gb(Abramov) 0.1781180E+00 Vb(Abramov) -0.2259932E+00 Hb(Abramov) -0.4787515E-01 Ex_ueg -0.4680224E-01 Ec_ueg -0.6944258E-02 Delta_ex -0.5353774E-01 Delta_ec 0.1356659E-01 Delta_et -0.1755192E+00 Pxc 0.6739703E+01 Qxc -0.3946293E+01 3,-1 65 3 -1 3.212612 0.886472 0.156794 Rho 0.1295152E+00 |GRAD(Rho)| 0.8306738E-14 GRAD(Rho)x -0.1454711E-14 GRAD(Rho)y 0.8004800E-14 GRAD(Rho)z -0.1675973E-14 Laplacian 0.5287756E+00 (-1/4)Del**2(Rho)) -0.1321939E+00 Diamond 0.8955003E+00 Metallicity 0.4320590E+01 Ellipticity 0.7049206E-02 Gb(Abramov) 0.1833219E+00 Vb(Abramov) -0.2344498E+00 Hb(Abramov) -0.5112796E-01 Ex_ueg -0.4839636E-01 Ec_ueg -0.7145392E-02 Delta_ex -0.5475823E-01 Delta_ec 0.1384435E-01 Delta_et -0.1801366E+00 Pxc 0.6773087E+01 Qxc -0.3955277E+01 3,-1 66 3 -1 1.907771 -1.605006 0.123150 Rho 0.4984883E-01 |GRAD(Rho)| 0.3515231E-15 GRAD(Rho)x 0.3402752E-15 GRAD(Rho)y -0.6466578E-16 GRAD(Rho)z -0.5999704E-16 Laplacian 0.1909182E+00 (-1/4)Del**2(Rho)) -0.4772955E-01 Diamond 0.9784302E-01 Metallicity 0.2437011E+01 Ellipticity 0.1918418E-01 Gb(Abramov) 0.5120594E-01 Vb(Abramov) -0.5468233E-01 Hb(Abramov) -0.3476388E-02 Ex_ueg -0.1354955E-01 Ec_ueg -0.2406520E-02 Delta_ex -0.1576611E-01 Delta_ec 0.5801455E-02 Delta_et -0.6115861E-01 Pxc 0.5630353E+01 Qxc -0.2717613E+01 3,-1 67 3 +1 -3.374341 0.000000 1.265076 Rho 0.1147822E-01 |GRAD(Rho)| 0.1586632E-16 GRAD(Rho)x 0.7509821E-17 GRAD(Rho)y 0.6002577E-17 GRAD(Rho)z 0.1262188E-16 Laplacian 0.5323501E-01 (-1/4)Del**2(Rho)) -0.1330875E-01 Diamond 0.1767528E-02 Metallicity 0.7560322E+00 Ellipticity -0.1206684E+01 Gb(Abramov) 0.1054948E-01 Vb(Abramov) -0.7790199E-02 Hb(Abramov) 0.2759276E-02 Ex_ueg -0.1912279E-02 Ec_ueg -0.4355358E-03 Delta_ex -0.2512851E-02 Delta_ec 0.5598840E-03 Delta_et -0.4255777E-02 Pxc 0.4390635E+01 Qxc -0.4488164E+01 3,+1 68 3 +1 0.000000 -0.000000 3.125114 Rho 0.1244828E-01 |GRAD(Rho)| 0.1922181E-16 GRAD(Rho)x -0.1666643E-16 GRAD(Rho)y -0.9530836E-17 GRAD(Rho)z 0.9334303E-18 Laplacian 0.6185747E-01 (-1/4)Del**2(Rho)) -0.1546437E-01 Diamond 0.2553807E-02 Metallicity 0.7448519E+00 Ellipticity -0.1243470E+01 Gb(Abramov) 0.1222936E-01 Vb(Abramov) -0.8994344E-02 Hb(Abramov) 0.3235012E-02 Ex_ueg -0.2130742E-02 Ec_ueg -0.4803026E-03 Delta_ex -0.3055658E-02 Delta_ec 0.7770039E-03 Delta_et -0.5898149E-02 Pxc 0.4436250E+01 Qxc -0.3932617E+01 3,+1 69 3 +1 -0.888434 -1.538812 0.167667 Rho 0.8486619E-02 |GRAD(Rho)| 0.7801141E-12 GRAD(Rho)x -0.7329680E-12 GRAD(Rho)y 0.2630970E-12 GRAD(Rho)z 0.4599840E-13 Laplacian 0.3405972E-01 (-1/4)Del**2(Rho)) -0.8514931E-02 Diamond 0.8840051E-03 Metallicity 0.7143810E+00 Ellipticity -0.1394950E+01 Gb(Abramov) 0.6690438E-02 Vb(Abramov) -0.4865945E-02 Hb(Abramov) 0.1824493E-02 Ex_ueg -0.1278492E-02 Ec_ueg -0.2999100E-03 Delta_ex -0.1545656E-02 Delta_ec 0.4701537E-03 Delta_et -0.3209969E-02 Pxc 0.4262919E+01 Qxc -0.3287555E+01 3,+1 70 3 -1 -0.000000 0.000000 -1.219976 Rho 0.2047637E+00 |GRAD(Rho)| 0.7989544E-13 GRAD(Rho)x 0.2652844E-15 GRAD(Rho)y -0.3041394E-15 GRAD(Rho)z 0.7989442E-13 Laplacian 0.5921378E+00 (-1/4)Del**2(Rho)) -0.1480344E+00 Diamond 0.1685534E+01 Metallicity 0.8278381E+01 Ellipticity 0.6661338E-15 Gb(Abramov) 0.3029372E+00 Vb(Abramov) -0.4578400E+00 Hb(Abramov) -0.1549028E+00 Ex_ueg -0.8913653E-01 Ec_ueg -0.1203744E-01 Delta_ex -0.6836893E-01 Delta_ec 0.1316540E-01 Delta_et -0.1789154E+00 Pxc 0.7404942E+01 Qxc -0.5193076E+01 3,-1 71 3 -1 0.386027 -0.668618 -0.064823 Rho 0.1609005E+00 |GRAD(Rho)| 0.1582700E-14 GRAD(Rho)x -0.7355228E-15 GRAD(Rho)y 0.1131040E-14 GRAD(Rho)z -0.8274631E-15 Laplacian 0.3745971E+00 (-1/4)Del**2(Rho)) -0.9364928E-01 Diamond 0.8455976E+00 Metallicity 0.8756110E+01 Ellipticity 0.2292727E-02 Gb(Abramov) 0.1991001E+00 Vb(Abramov) -0.3045509E+00 Hb(Abramov) -0.1054508E+00 Ex_ueg -0.6463410E-01 Ec_ueg -0.9144918E-02 Delta_ex -0.4111034E-01 Delta_ec 0.9658326E-02 Delta_et -0.1305922E+00 Pxc 0.7067762E+01 Qxc -0.4256466E+01 3,-1 72 3 -1 0.386027 0.668618 -0.064823 Rho 0.1609005E+00 |GRAD(Rho)| 0.1938993E-14 GRAD(Rho)x -0.8656270E-15 GRAD(Rho)y -0.1432882E-14 GRAD(Rho)z -0.9783840E-15 Laplacian 0.3745971E+00 (-1/4)Del**2(Rho)) -0.9364928E-01 Diamond 0.8455976E+00 Metallicity 0.8756110E+01 Ellipticity 0.2292727E-02 Gb(Abramov) 0.1991001E+00 Vb(Abramov) -0.3045509E+00 Hb(Abramov) -0.1054508E+00 Ex_ueg -0.6463410E-01 Ec_ueg -0.9144918E-02 Delta_ex -0.4111034E-01 Delta_ec 0.9658326E-02 Delta_et -0.1305922E+00 Pxc 0.7067762E+01 Qxc -0.4256466E+01 3,-1 73 3 -1 1.296879 -0.898640 3.029200 Rho 0.1263023E+00 |GRAD(Rho)| 0.1846188E-15 GRAD(Rho)x 0.1536857E-16 GRAD(Rho)y -0.1630505E-15 GRAD(Rho)z 0.8521998E-16 Laplacian 0.5209715E+00 (-1/4)Del**2(Rho)) -0.1302429E+00 Diamond 0.8491045E+00 Metallicity 0.4205502E+01 Ellipticity 0.1609339E-01 Gb(Abramov) 0.1781180E+00 Vb(Abramov) -0.2259932E+00 Hb(Abramov) -0.4787515E-01 Ex_ueg -0.4680224E-01 Ec_ueg -0.6944258E-02 Delta_ex -0.5353774E-01 Delta_ec 0.1356659E-01 Delta_et -0.1755192E+00 Pxc 0.6739703E+01 Qxc -0.3946293E+01 3,-1 74 3 -1 0.953777 1.651989 1.595736 Rho 0.2343417E-01 |GRAD(Rho)| 0.5149260E-14 GRAD(Rho)x -0.4568150E-14 GRAD(Rho)y -0.6745791E-15 GRAD(Rho)z 0.2278558E-14 Laplacian 0.9009561E-01 (-1/4)Del**2(Rho)) -0.2252390E-01 Diamond 0.1540644E-01 Metallicity 0.1467773E+01 Ellipticity 0.8910836E-01 Gb(Abramov) 0.2052593E-01 Vb(Abramov) -0.1852796E-01 Hb(Abramov) 0.1997972E-02 Ex_ueg -0.4952805E-02 Ec_ueg -0.1010205E-02 Delta_ex -0.6055412E-02 Delta_ec 0.2506766E-02 Delta_et -0.2150872E-01 Pxc 0.4902773E+01 Qxc -0.2415628E+01 3,-1 75 3 -1 2.891457 -1.982108 1.051799 Rho 0.8012093E-01 |GRAD(Rho)| 0.1390461E-13 GRAD(Rho)x 0.1052573E-13 GRAD(Rho)y -0.2731060E-14 GRAD(Rho)z -0.8665371E-14 Laplacian 0.3241722E+00 (-1/4)Del**2(Rho)) -0.8104305E-01 Diamond 0.3048311E+00 Metallicity 0.3165294E+01 Ellipticity 0.2514557E-01 Gb(Abramov) 0.9678288E-01 Vb(Abramov) -0.1125227E+00 Hb(Abramov) -0.1573983E-01 Ex_ueg -0.2551015E-01 Ec_ueg -0.4137522E-02 Delta_ex -0.2994319E-01 Delta_ec 0.9330235E-02 Delta_et -0.1104752E+00 Pxc 0.6165563E+01 Qxc -0.3209265E+01 3,-1 76 3 -1 2.998195 -1.747458 -0.983512 Rho 0.2111962E+00 |GRAD(Rho)| 0.1235525E-15 GRAD(Rho)x -0.8436448E-16 GRAD(Rho)y 0.5786251E-16 GRAD(Rho)z -0.6928052E-16 Laplacian 0.8223979E+00 (-1/4)Del**2(Rho)) -0.2055995E+00 Diamond 0.2466687E+01 Metallicity 0.6275882E+01 Ellipticity 0.8673928E-02 Gb(Abramov) 0.3521193E+00 Vb(Abramov) -0.4986391E+00 Hb(Abramov) -0.1465198E+00 Ex_ueg -0.9288949E-01 Ec_ueg -0.1247076E-01 Delta_ex -0.9595090E-01 Delta_ec 0.1854196E-01 Delta_et -0.2540342E+00 Pxc 0.7448582E+01 Qxc -0.5174799E+01 3,-1 77 3 -1 3.955257 -2.225463 0.040004 Rho 0.2069058E+00 |GRAD(Rho)| 0.2404321E-15 GRAD(Rho)x -0.2343503E-15 GRAD(Rho)y -0.2401508E-16 GRAD(Rho)z -0.4807081E-16 Laplacian 0.7729382E+00 (-1/4)Del**2(Rho)) -0.1932346E+00 Diamond 0.2289287E+01 Metallicity 0.6452916E+01 Ellipticity 0.1780597E-01 Gb(Abramov) 0.3366441E+00 Vb(Abramov) -0.4800537E+00 Hb(Abramov) -0.1434096E+00 Ex_ueg -0.9038198E-01 Ec_ueg -0.1218148E-01 Delta_ex -0.8988279E-01 Delta_ec 0.1784587E-01 Delta_et -0.2453616E+00 Pxc 0.7419621E+01 Qxc -0.5036615E+01 3,-1 78 3 +1 1.687170 -2.922265 1.265076 Rho 0.1147822E-01 |GRAD(Rho)| 0.1121774E-15 GRAD(Rho)x 0.3097136E-17 GRAD(Rho)y -0.5970832E-16 GRAD(Rho)z -0.9491623E-16 Laplacian 0.5323501E-01 (-1/4)Del**2(Rho)) -0.1330875E-01 Diamond 0.1767528E-02 Metallicity 0.7560322E+00 Ellipticity -0.1206684E+01 Gb(Abramov) 0.1054948E-01 Vb(Abramov) -0.7790199E-02 Hb(Abramov) 0.2759276E-02 Ex_ueg -0.1912279E-02 Ec_ueg -0.4355358E-03 Delta_ex -0.2512851E-02 Delta_ec 0.5598840E-03 Delta_et -0.4255777E-02 Pxc 0.4390635E+01 Qxc -0.4488164E+01 3,+1 79 3 -1 3.212612 -0.886472 0.156794 Rho 0.1295152E+00 |GRAD(Rho)| 0.7649525E-16 GRAD(Rho)x -0.7133711E-16 GRAD(Rho)y 0.2350008E-16 GRAD(Rho)z 0.1450120E-16 Laplacian 0.5287756E+00 (-1/4)Del**2(Rho)) -0.1321939E+00 Diamond 0.8955003E+00 Metallicity 0.4320590E+01 Ellipticity 0.7049206E-02 Gb(Abramov) 0.1833219E+00 Vb(Abramov) -0.2344498E+00 Hb(Abramov) -0.5112796E-01 Ex_ueg -0.4839636E-01 Ec_ueg -0.7145392E-02 Delta_ex -0.5475823E-01 Delta_ec 0.1384435E-01 Delta_et -0.1801366E+00 Pxc 0.6773087E+01 Qxc -0.3955277E+01 3,-1 80 3 -1 -3.012441 -1.722784 -0.983512 Rho 0.2111962E+00 |GRAD(Rho)| 0.2556935E-10 GRAD(Rho)x 0.4304689E-11 GRAD(Rho)y 0.8650684E-13 GRAD(Rho)z -0.2520424E-10 Laplacian 0.8223979E+00 (-1/4)Del**2(Rho)) -0.2055995E+00 Diamond 0.2466687E+01 Metallicity 0.6275882E+01 Ellipticity 0.8673928E-02 Gb(Abramov) 0.3521193E+00 Vb(Abramov) -0.4986391E+00 Hb(Abramov) -0.1465198E+00 Ex_ueg -0.9288949E-01 Ec_ueg -0.1247076E-01 Delta_ex -0.9595090E-01 Delta_ec 0.1854196E-01 Delta_et -0.2540342E+00 Pxc 0.7448582E+01 Qxc -0.5174799E+01 3,-1 81 3 -1 -3.162284 -1.513021 1.051799 Rho 0.8012093E-01 |GRAD(Rho)| 0.1992067E-14 GRAD(Rho)x -0.1519665E-15 GRAD(Rho)y -0.5483031E-15 GRAD(Rho)z -0.1909084E-14 Laplacian 0.3241722E+00 (-1/4)Del**2(Rho)) -0.8104305E-01 Diamond 0.3048311E+00 Metallicity 0.3165294E+01 Ellipticity 0.2514557E-01 Gb(Abramov) 0.9678288E-01 Vb(Abramov) -0.1125227E+00 Hb(Abramov) -0.1573983E-01 Ex_ueg -0.2551015E-01 Ec_ueg -0.4137522E-02 Delta_ex -0.2994319E-01 Delta_ec 0.9330235E-02 Delta_et -0.1104752E+00 Pxc 0.6165563E+01 Qxc -0.3209265E+01 3,-1 82 3 +1 -2.248688 -0.470151 1.399788 Rho 0.2017217E-01 |GRAD(Rho)| 0.2298657E-16 GRAD(Rho)x -0.4320174E-17 GRAD(Rho)y 0.1558011E-16 GRAD(Rho)z -0.1633948E-16 Laplacian 0.7507991E-01 (-1/4)Del**2(Rho)) -0.1876998E-01 Diamond 0.7427246E-02 Metallicity 0.1371967E+01 Ellipticity -0.3562350E+01 Gb(Abramov) 0.1680528E-01 Vb(Abramov) -0.1484059E-01 Hb(Abramov) 0.1964693E-02 Ex_ueg -0.4055601E-02 Ec_ueg -0.8488558E-03 Delta_ex -0.4428206E-02 Delta_ec 0.1304239E-02 Delta_et -0.1090400E-01 Pxc 0.4777727E+01 Qxc -0.3395241E+01 3,+1 83 3 -1 -3.661018 -0.808439 -0.057756 Rho 0.1247352E+00 |GRAD(Rho)| 0.1779206E-13 GRAD(Rho)x 0.6347990E-14 GRAD(Rho)y -0.1661205E-13 GRAD(Rho)z -0.5480560E-15 Laplacian 0.4700422E+00 (-1/4)Del**2(Rho)) -0.1175106E+00 Diamond 0.7667621E+00 Metallicity 0.4565179E+01 Ellipticity 0.4876316E-01 Gb(Abramov) 0.1677498E+00 Vb(Abramov) -0.2179891E+00 Hb(Abramov) -0.5023928E-01 Ex_ueg -0.4602958E-01 Ec_ueg -0.6846408E-02 Delta_ex -0.4831281E-01 Delta_ec 0.1255142E-01 Delta_et -0.1625401E+00 Pxc 0.6723172E+01 Qxc -0.3849191E+01 3,-1 84 3 -1 -2.374013 -2.338967 0.156794 Rho 0.1295152E+00 |GRAD(Rho)| 0.3349481E-15 GRAD(Rho)x -0.3248812E-15 GRAD(Rho)y -0.4133521E-17 GRAD(Rho)z -0.8139648E-16 Laplacian 0.5287756E+00 (-1/4)Del**2(Rho)) -0.1321939E+00 Diamond 0.8955003E+00 Metallicity 0.4320590E+01 Ellipticity 0.7049206E-02 Gb(Abramov) 0.1833219E+00 Vb(Abramov) -0.2344498E+00 Hb(Abramov) -0.5112796E-01 Ex_ueg -0.4839636E-01 Ec_ueg -0.7145392E-02 Delta_ex -0.5475823E-01 Delta_ec 0.1384435E-01 Delta_et -0.1801366E+00 Pxc 0.6773087E+01 Qxc -0.3955277E+01 3,-1 85 3 -1 -0.838598 3.225439 0.156794 Rho 0.1295152E+00 |GRAD(Rho)| 0.1110756E-13 GRAD(Rho)x 0.3669049E-14 GRAD(Rho)y 0.3837425E-14 GRAD(Rho)z -0.9756539E-14 Laplacian 0.5287756E+00 (-1/4)Del**2(Rho)) -0.1321939E+00 Diamond 0.8955003E+00 Metallicity 0.4320590E+01 Ellipticity 0.7049206E-02 Gb(Abramov) 0.1833219E+00 Vb(Abramov) -0.2344498E+00 Hb(Abramov) -0.5112796E-01 Ex_ueg -0.4839636E-01 Ec_ueg -0.7145392E-02 Delta_ex -0.5475823E-01 Delta_ec 0.1384435E-01 Delta_et -0.1801366E+00 Pxc 0.6773087E+01 Qxc -0.3955277E+01 3,-1 86 3 -1 0.129806 -1.572450 3.029200 Rho 0.1263023E+00 |GRAD(Rho)| 0.4304988E-15 GRAD(Rho)x 0.3823846E-15 GRAD(Rho)y -0.1911482E-15 GRAD(Rho)z 0.5073050E-16 Laplacian 0.5209715E+00 (-1/4)Del**2(Rho)) -0.1302429E+00 Diamond 0.8491045E+00 Metallicity 0.4205502E+01 Ellipticity 0.1609339E-01 Gb(Abramov) 0.1781180E+00 Vb(Abramov) -0.2259932E+00 Hb(Abramov) -0.4787515E-01 Ex_ueg -0.4680224E-01 Ec_ueg -0.6944258E-02 Delta_ex -0.5353774E-01 Delta_ec 0.1356659E-01 Delta_et -0.1755192E+00 Pxc 0.6739703E+01 Qxc -0.3946293E+01 3,-1 87 3 +1 1.687170 2.922265 1.265076 Rho 0.1147822E-01 |GRAD(Rho)| 0.1642041E-16 GRAD(Rho)x -0.1140412E-16 GRAD(Rho)y 0.1818447E-17 GRAD(Rho)z 0.1167344E-16 Laplacian 0.5323501E-01 (-1/4)Del**2(Rho)) -0.1330875E-01 Diamond 0.1767528E-02 Metallicity 0.7560322E+00 Ellipticity -0.1206684E+01 Gb(Abramov) 0.1054948E-01 Vb(Abramov) -0.7790199E-02 Hb(Abramov) 0.2759276E-02 Ex_ueg -0.1912279E-02 Ec_ueg -0.4355358E-03 Delta_ex -0.2512851E-02 Delta_ec 0.5598840E-03 Delta_et -0.4255777E-02 Pxc 0.4390635E+01 Qxc -0.4488164E+01 3,+1 88 3 -1 1.287741 2.230432 3.805441 Rho 0.2087590E+00 |GRAD(Rho)| 0.8214181E-15 GRAD(Rho)x 0.2295256E-15 GRAD(Rho)y 0.1863472E-15 GRAD(Rho)z 0.7663683E-15 Laplacian 0.7429448E+00 (-1/4)Del**2(Rho)) -0.1857362E+00 Diamond 0.2240688E+01 Metallicity 0.6813943E+01 Ellipticity 0.6188012E-04 Gb(Abramov) 0.3347568E+00 Vb(Abramov) -0.4837774E+00 Hb(Abramov) -0.1490206E+00 Ex_ueg -0.9146296E-01 Ec_ueg -0.1230631E-01 Delta_ex -0.8669885E-01 Delta_ec 0.1729994E-01 Delta_et -0.2387015E+00 Pxc 0.7432202E+01 Qxc -0.5011512E+01 3,-1 89 3 +1 1.419616 2.458846 0.082254 Rho 0.2803382E-01 |GRAD(Rho)| 0.3205061E-15 GRAD(Rho)x 0.6234034E-16 GRAD(Rho)y 0.3062593E-15 GRAD(Rho)z -0.7101447E-16 Laplacian 0.1133903E+00 (-1/4)Del**2(Rho)) -0.2834757E-01 Diamond 0.1888584E-01 Metallicity 0.1572200E+01 Ellipticity -0.9352332E+01 Gb(Abramov) 0.2632639E-01 Vb(Abramov) -0.2430521E-01 Hb(Abramov) 0.2021180E-02 Ex_ueg -0.6289675E-02 Ec_ueg -0.1242643E-02 Delta_ex -0.7414009E-02 Delta_ec 0.2177415E-02 Delta_et -0.1972431E-01 Pxc 0.5061531E+01 Qxc -0.3404959E+01 3,+1 90 3 +3 1.515082 2.624200 1.114353 Rho 0.1091816E-01 |GRAD(Rho)| 0.1176536E-14 GRAD(Rho)x -0.7264223E-15 GRAD(Rho)y -0.8139703E-15 GRAD(Rho)z -0.4404553E-15 Laplacian 0.4932879E-01 (-1/4)Del**2(Rho)) -0.1233220E-01 Diamond 0.9217330E-03 Metallicity 0.7506339E+00 Ellipticity -0.5274159E+00 Gb(Abramov) 0.9764292E-02 Vb(Abramov) -0.7196387E-02 Hb(Abramov) 0.2567905E-02 Ex_ueg -0.1788892E-02 Ec_ueg -0.4098604E-03 Delta_ex -0.2098187E-02 Delta_ec 0.1634409E-03 Delta_et -0.1581315E-02 Pxc 0.4364636E+01 Qxc -0.1283758E+02 3,+3 91 3 -1 0.742063 2.702413 2.460679 Rho 0.1610532E+00 |GRAD(Rho)| 0.1596935E-15 GRAD(Rho)x 0.3943785E-17 GRAD(Rho)y -0.1051134E-15 GRAD(Rho)z -0.1201567E-15 Laplacian 0.6172608E+00 (-1/4)Del**2(Rho)) -0.1543152E+00 Diamond 0.1352925E+01 Metallicity 0.5322227E+01 Ellipticity 0.4198510E-01 Gb(Abramov) 0.2397602E+00 Vb(Abramov) -0.3252052E+00 Hb(Abramov) -0.8544502E-01 Ex_ueg -0.6471588E-01 Ec_ueg -0.9154792E-02 Delta_ex -0.6737653E-01 Delta_ec 0.1523120E-01 Delta_et -0.2042908E+00 Pxc 0.7069072E+01 Qxc -0.4423588E+01 3,-1 92 3 -1 2.530637 -2.766315 -0.057756 Rho 0.1247352E+00 |GRAD(Rho)| 0.1411806E-15 GRAD(Rho)x 0.1276513E-15 GRAD(Rho)y 0.6020033E-16 GRAD(Rho)z 0.3610928E-17 Laplacian 0.4700422E+00 (-1/4)Del**2(Rho)) -0.1175106E+00 Diamond 0.7667621E+00 Metallicity 0.4565179E+01 Ellipticity 0.4876316E-01 Gb(Abramov) 0.1677498E+00 Vb(Abramov) -0.2179891E+00 Hb(Abramov) -0.5023928E-01 Ex_ueg -0.4602958E-01 Ec_ueg -0.6846408E-02 Delta_ex -0.4831281E-01 Delta_ec 0.1255142E-01 Delta_et -0.1625401E+00 Pxc 0.6723172E+01 Qxc -0.3849191E+01 3,-1 93 3 +3 1.515082 -2.624200 1.114353 Rho 0.1091816E-01 |GRAD(Rho)| 0.2586765E-13 GRAD(Rho)x -0.7861271E-14 GRAD(Rho)y 0.2309324E-13 GRAD(Rho)z -0.8604537E-14 Laplacian 0.4932879E-01 (-1/4)Del**2(Rho)) -0.1233220E-01 Diamond 0.9217330E-03 Metallicity 0.7506339E+00 Ellipticity -0.5274159E+00 Gb(Abramov) 0.9764292E-02 Vb(Abramov) -0.7196387E-02 Hb(Abramov) 0.2567905E-02 Ex_ueg -0.1788892E-02 Ec_ueg -0.4098604E-03 Delta_ex -0.2098187E-02 Delta_ec 0.1634409E-03 Delta_et -0.1581315E-02 Pxc 0.4364636E+01 Qxc -0.1283758E+02 3,+3 94 3 -1 -2.343862 -0.849675 0.123150 Rho 0.4984883E-01 |GRAD(Rho)| 0.8119831E-16 GRAD(Rho)x -0.3550762E-17 GRAD(Rho)y 0.7874272E-16 GRAD(Rho)z 0.1949722E-16 Laplacian 0.1909182E+00 (-1/4)Del**2(Rho)) -0.4772955E-01 Diamond 0.9784302E-01 Metallicity 0.2437011E+01 Ellipticity 0.1918418E-01 Gb(Abramov) 0.5120594E-01 Vb(Abramov) -0.5468233E-01 Hb(Abramov) -0.3476388E-02 Ex_ueg -0.1354955E-01 Ec_ueg -0.2406520E-02 Delta_ex -0.1576611E-01 Delta_ec 0.5801455E-02 Delta_et -0.6115861E-01 Pxc 0.5630353E+01 Qxc -0.2717613E+01 3,-1 95 3 -1 -0.772054 -0.000000 -0.064823 Rho 0.1609005E+00 |GRAD(Rho)| 0.1856308E-12 GRAD(Rho)x 0.1697288E-12 GRAD(Rho)y 0.1090074E-15 GRAD(Rho)z -0.7517251E-13 Laplacian 0.3745971E+00 (-1/4)Del**2(Rho)) -0.9364928E-01 Diamond 0.8455976E+00 Metallicity 0.8756110E+01 Ellipticity 0.2292727E-02 Gb(Abramov) 0.1991001E+00 Vb(Abramov) -0.3045509E+00 Hb(Abramov) -0.1054508E+00 Ex_ueg -0.6463410E-01 Ec_ueg -0.9144918E-02 Delta_ex -0.4111034E-01 Delta_ec 0.9658326E-02 Delta_et -0.1305922E+00 Pxc 0.7067762E+01 Qxc -0.4256466E+01 3,-1 96 3 -1 0.129806 1.572450 3.029200 Rho 0.1263023E+00 |GRAD(Rho)| 0.2957003E-15 GRAD(Rho)x 0.2476995E-15 GRAD(Rho)y 0.1581309E-15 GRAD(Rho)z 0.3283608E-16 Laplacian 0.5209715E+00 (-1/4)Del**2(Rho)) -0.1302429E+00 Diamond 0.8491045E+00 Metallicity 0.4205502E+01 Ellipticity 0.1609339E-01 Gb(Abramov) 0.1781180E+00 Vb(Abramov) -0.2259932E+00 Hb(Abramov) -0.4787515E-01 Ex_ueg -0.4680224E-01 Ec_ueg -0.6944258E-02 Delta_ex -0.5353774E-01 Delta_ec 0.1356659E-01 Delta_et -0.1755192E+00 Pxc 0.6739703E+01 Qxc -0.3946293E+01 3,-1 97 3 -1 1.130381 3.574754 -0.057756 Rho 0.1247352E+00 |GRAD(Rho)| 0.9608028E-13 GRAD(Rho)x -0.9152103E-13 GRAD(Rho)y 0.2851404E-13 GRAD(Rho)z -0.6501668E-14 Laplacian 0.4700422E+00 (-1/4)Del**2(Rho)) -0.1175106E+00 Diamond 0.7667621E+00 Metallicity 0.4565179E+01 Ellipticity 0.4876316E-01 Gb(Abramov) 0.1677498E+00 Vb(Abramov) -0.2179891E+00 Hb(Abramov) -0.5023928E-01 Ex_ueg -0.4602958E-01 Ec_ueg -0.6846408E-02 Delta_ex -0.4831281E-01 Delta_ec 0.1255142E-01 Delta_et -0.1625401E+00 Pxc 0.6723172E+01 Qxc -0.3849191E+01 3,-1 98 3 -1 2.530637 2.766315 -0.057756 Rho 0.1247352E+00 |GRAD(Rho)| 0.1352106E-13 GRAD(Rho)x -0.1050862E-13 GRAD(Rho)y -0.8201190E-14 GRAD(Rho)z 0.2264637E-14 Laplacian 0.4700422E+00 (-1/4)Del**2(Rho)) -0.1175106E+00 Diamond 0.7667621E+00 Metallicity 0.4565179E+01 Ellipticity 0.4876316E-01 Gb(Abramov) 0.1677498E+00 Vb(Abramov) -0.2179891E+00 Hb(Abramov) -0.5023928E-01 Ex_ueg -0.4602958E-01 Ec_ueg -0.6846408E-02 Delta_ex -0.4831281E-01 Delta_ec 0.1255142E-01 Delta_et -0.1625401E+00 Pxc 0.6723172E+01 Qxc -0.3849191E+01 3,-1 99 3 -1 0.436091 2.454681 0.123150 Rho 0.4984883E-01 |GRAD(Rho)| 0.2751946E-13 GRAD(Rho)x -0.9998882E-14 GRAD(Rho)y -0.2516274E-13 GRAD(Rho)z 0.4917288E-14 Laplacian 0.1909182E+00 (-1/4)Del**2(Rho)) -0.4772955E-01 Diamond 0.9784302E-01 Metallicity 0.2437011E+01 Ellipticity 0.1918418E-01 Gb(Abramov) 0.5120594E-01 Vb(Abramov) -0.5468233E-01 Hb(Abramov) -0.3476388E-02 Ex_ueg -0.1354955E-01 Ec_ueg -0.2406520E-02 Delta_ex -0.1576611E-01 Delta_ec 0.5801455E-02 Delta_et -0.6115861E-01 Pxc 0.5630353E+01 Qxc -0.2717613E+01 3,-1 100 3 -1 1.907771 1.605006 0.123150 Rho 0.4984883E-01 |GRAD(Rho)| 0.9577107E-16 GRAD(Rho)x 0.9252437E-16 GRAD(Rho)y 0.2060789E-16 GRAD(Rho)z -0.1366211E-16 Laplacian 0.1909182E+00 (-1/4)Del**2(Rho)) -0.4772955E-01 Diamond 0.9784302E-01 Metallicity 0.2437011E+01 Ellipticity 0.1918418E-01 Gb(Abramov) 0.5120594E-01 Vb(Abramov) -0.5468233E-01 Hb(Abramov) -0.3476388E-02 Ex_ueg -0.1354955E-01 Ec_ueg -0.2406520E-02 Delta_ex -0.1576611E-01 Delta_ec 0.5801455E-02 Delta_et -0.6115861E-01 Pxc 0.5630353E+01 Qxc -0.2717613E+01 3,-1 101 3 +1 1.531507 1.712346 1.399788 Rho 0.2017217E-01 |GRAD(Rho)| 0.8548891E-14 GRAD(Rho)x -0.4395071E-14 GRAD(Rho)y 0.7436427E-15 GRAD(Rho)z 0.7294784E-14 Laplacian 0.7507991E-01 (-1/4)Del**2(Rho)) -0.1876998E-01 Diamond 0.7427246E-02 Metallicity 0.1371967E+01 Ellipticity -0.3562350E+01 Gb(Abramov) 0.1680528E-01 Vb(Abramov) -0.1484059E-01 Hb(Abramov) 0.1964693E-02 Ex_ueg -0.4055601E-02 Ec_ueg -0.8488558E-03 Delta_ex -0.4428206E-02 Delta_ec 0.1304239E-02 Delta_et -0.1090400E-01 Pxc 0.4777727E+01 Qxc -0.3395241E+01 3,+1 102 3 -1 1.969327 1.993852 2.460679 Rho 0.1610532E+00 |GRAD(Rho)| 0.3317529E-15 GRAD(Rho)x 0.2847657E-15 GRAD(Rho)y -0.2448603E-16 GRAD(Rho)z -0.1684308E-15 Laplacian 0.6172608E+00 (-1/4)Del**2(Rho)) -0.1543152E+00 Diamond 0.1352925E+01 Metallicity 0.5322227E+01 Ellipticity 0.4198510E-01 Gb(Abramov) 0.2397602E+00 Vb(Abramov) -0.3252052E+00 Hb(Abramov) -0.8544502E-01 Ex_ueg -0.6471588E-01 Ec_ueg -0.9154792E-02 Delta_ex -0.6737653E-01 Delta_ec 0.1523120E-01 Delta_et -0.2042908E+00 Pxc 0.7069072E+01 Qxc -0.4423588E+01 3,-1 103 3 -1 2.998195 1.747458 -0.983512 Rho 0.2111962E+00 |GRAD(Rho)| 0.7887252E-15 GRAD(Rho)x 0.1940044E-16 GRAD(Rho)y 0.1849988E-15 GRAD(Rho)z 0.7664767E-15 Laplacian 0.8223979E+00 (-1/4)Del**2(Rho)) -0.2055995E+00 Diamond 0.2466687E+01 Metallicity 0.6275882E+01 Ellipticity 0.8673928E-02 Gb(Abramov) 0.3521193E+00 Vb(Abramov) -0.4986391E+00 Hb(Abramov) -0.1465198E+00 Ex_ueg -0.9288949E-01 Ec_ueg -0.1247076E-01 Delta_ex -0.9595090E-01 Delta_ec 0.1854196E-01 Delta_et -0.2540342E+00 Pxc 0.7448582E+01 Qxc -0.5174799E+01 3,-1 104 3 -1 2.891457 1.982108 1.051799 Rho 0.8012093E-01 |GRAD(Rho)| 0.4939144E-16 GRAD(Rho)x 0.3949461E-16 GRAD(Rho)y -0.4393983E-18 GRAD(Rho)z 0.2965632E-16 Laplacian 0.3241722E+00 (-1/4)Del**2(Rho)) -0.8104305E-01 Diamond 0.3048311E+00 Metallicity 0.3165294E+01 Ellipticity 0.2514557E-01 Gb(Abramov) 0.9678288E-01 Vb(Abramov) -0.1125227E+00 Hb(Abramov) -0.1573983E-01 Ex_ueg -0.2551015E-01 Ec_ueg -0.4137522E-02 Delta_ex -0.2994319E-01 Delta_ec 0.9330235E-02 Delta_et -0.1104752E+00 Pxc 0.6165563E+01 Qxc -0.3209265E+01 3,-1 105 3 -1 -3.661018 0.808439 -0.057756 Rho 0.1247352E+00 |GRAD(Rho)| 0.1772671E-13 GRAD(Rho)x 0.6407764E-14 GRAD(Rho)y 0.1651904E-13 GRAD(Rho)z -0.5459557E-15 Laplacian 0.4700422E+00 (-1/4)Del**2(Rho)) -0.1175106E+00 Diamond 0.7667621E+00 Metallicity 0.4565179E+01 Ellipticity 0.4876316E-01 Gb(Abramov) 0.1677498E+00 Vb(Abramov) -0.2179891E+00 Hb(Abramov) -0.5023928E-01 Ex_ueg -0.4602958E-01 Ec_ueg -0.6846408E-02 Delta_ex -0.4831281E-01 Delta_ec 0.1255142E-01 Delta_et -0.1625401E+00 Pxc 0.6723172E+01 Qxc -0.3849191E+01 3,-1 106 3 -1 -3.904936 2.312622 0.040004 Rho 0.2069058E+00 |GRAD(Rho)| 0.1199188E-14 GRAD(Rho)x 0.9398949E-15 GRAD(Rho)y -0.7326496E-15 GRAD(Rho)z -0.1336957E-15 Laplacian 0.7729382E+00 (-1/4)Del**2(Rho)) -0.1932346E+00 Diamond 0.2289287E+01 Metallicity 0.6452916E+01 Ellipticity 0.1780597E-01 Gb(Abramov) 0.3366441E+00 Vb(Abramov) -0.4800537E+00 Hb(Abramov) -0.1434096E+00 Ex_ueg -0.9038198E-01 Ec_ueg -0.1218148E-01 Delta_ex -0.8988279E-01 Delta_ec 0.1784587E-01 Delta_et -0.2453616E+00 Pxc 0.7419621E+01 Qxc -0.5036615E+01 3,-1 107 3 -1 -2.343862 0.849675 0.123150 Rho 0.4984883E-01 |GRAD(Rho)| 0.5693311E-16 GRAD(Rho)x 0.3357003E-16 GRAD(Rho)y -0.4598288E-16 GRAD(Rho)z 0.8110340E-19 Laplacian 0.1909182E+00 (-1/4)Del**2(Rho)) -0.4772955E-01 Diamond 0.9784302E-01 Metallicity 0.2437011E+01 Ellipticity 0.1918418E-01 Gb(Abramov) 0.5120594E-01 Vb(Abramov) -0.5468233E-01 Hb(Abramov) -0.3476388E-02 Ex_ueg -0.1354955E-01 Ec_ueg -0.2406520E-02 Delta_ex -0.1576611E-01 Delta_ec 0.5801455E-02 Delta_et -0.6115861E-01 Pxc 0.5630353E+01 Qxc -0.2717613E+01 3,-1 108 3 -1 -1.426685 -0.673810 3.029200 Rho 0.1263023E+00 |GRAD(Rho)| 0.5652036E-12 GRAD(Rho)x -0.4529477E-12 GRAD(Rho)y 0.3373789E-12 GRAD(Rho)z 0.2165742E-13 Laplacian 0.5209715E+00 (-1/4)Del**2(Rho)) -0.1302429E+00 Diamond 0.8491045E+00 Metallicity 0.4205502E+01 Ellipticity 0.1609339E-01 Gb(Abramov) 0.1781180E+00 Vb(Abramov) -0.2259932E+00 Hb(Abramov) -0.4787515E-01 Ex_ueg -0.4680224E-01 Ec_ueg -0.6944258E-02 Delta_ex -0.5353774E-01 Delta_ec 0.1356659E-01 Delta_et -0.1755192E+00 Pxc 0.6739703E+01 Qxc -0.3946293E+01 3,-1 109 3 -1 0.270827 3.495129 1.051799 Rho 0.8012093E-01 |GRAD(Rho)| 0.2262071E-15 GRAD(Rho)x 0.7349747E-16 GRAD(Rho)y 0.1080149E-15 GRAD(Rho)z 0.1846633E-15 Laplacian 0.3241722E+00 (-1/4)Del**2(Rho)) -0.8104305E-01 Diamond 0.3048311E+00 Metallicity 0.3165294E+01 Ellipticity 0.2514557E-01 Gb(Abramov) 0.9678288E-01 Vb(Abramov) -0.1125227E+00 Hb(Abramov) -0.1573983E-01 Ex_ueg -0.2551015E-01 Ec_ueg -0.4137522E-02 Delta_ex -0.2994319E-01 Delta_ec 0.9330235E-02 Delta_et -0.1104752E+00 Pxc 0.6165563E+01 Qxc -0.3209265E+01 3,-1 110 3 -1 0.014246 -3.470242 -0.983512 Rho 0.2111962E+00 |GRAD(Rho)| 0.2531789E-15 GRAD(Rho)x -0.3168581E-16 GRAD(Rho)y -0.4065758E-17 GRAD(Rho)z -0.2511554E-15 Laplacian 0.8223979E+00 (-1/4)Del**2(Rho)) -0.2055995E+00 Diamond 0.2466687E+01 Metallicity 0.6275882E+01 Ellipticity 0.8673928E-02 Gb(Abramov) 0.3521193E+00 Vb(Abramov) -0.4986391E+00 Hb(Abramov) -0.1465198E+00 Ex_ueg -0.9288949E-01 Ec_ueg -0.1247076E-01 Delta_ex -0.9595090E-01 Delta_ec 0.1854196E-01 Delta_et -0.2540342E+00 Pxc 0.7448582E+01 Qxc -0.5174799E+01 3,-1 111 3 -1 -0.050321 -4.538085 0.040004 Rho 0.2069058E+00 |GRAD(Rho)| 0.1100797E-14 GRAD(Rho)x -0.1763455E-15 GRAD(Rho)y -0.1078456E-14 GRAD(Rho)z 0.1326250E-15 Laplacian 0.7729382E+00 (-1/4)Del**2(Rho)) -0.1932346E+00 Diamond 0.2289287E+01 Metallicity 0.6452916E+01 Ellipticity 0.1780597E-01 Gb(Abramov) 0.3366441E+00 Vb(Abramov) -0.4800537E+00 Hb(Abramov) -0.1434096E+00 Ex_ueg -0.9038198E-01 Ec_ueg -0.1218148E-01 Delta_ex -0.8988279E-01 Delta_ec 0.1784587E-01 Delta_et -0.2453616E+00 Pxc 0.7419621E+01 Qxc -0.5036615E+01 3,-1 112 3 -1 0.436091 -2.454681 0.123150 Rho 0.4984883E-01 |GRAD(Rho)| 0.9859765E-16 GRAD(Rho)x -0.1555280E-16 GRAD(Rho)y -0.9472115E-16 GRAD(Rho)z -0.2252801E-16 Laplacian 0.1909182E+00 (-1/4)Del**2(Rho)) -0.4772955E-01 Diamond 0.9784302E-01 Metallicity 0.2437011E+01 Ellipticity 0.1918418E-01 Gb(Abramov) 0.5120594E-01 Vb(Abramov) -0.5468233E-01 Hb(Abramov) -0.3476388E-02 Ex_ueg -0.1354955E-01 Ec_ueg -0.2406520E-02 Delta_ex -0.1576611E-01 Delta_ec 0.5801455E-02 Delta_et -0.6115861E-01 Pxc 0.5630353E+01 Qxc -0.2717613E+01 3,-1 113 3 -1 0.270827 -3.495129 1.051799 Rho 0.8012093E-01 |GRAD(Rho)| 0.1203339E-15 GRAD(Rho)x 0.3039281E-16 GRAD(Rho)y -0.7523347E-17 GRAD(Rho)z -0.1161892E-15 Laplacian 0.3241722E+00 (-1/4)Del**2(Rho)) -0.8104305E-01 Diamond 0.3048311E+00 Metallicity 0.3165294E+01 Ellipticity 0.2514557E-01 Gb(Abramov) 0.9678288E-01 Vb(Abramov) -0.1125227E+00 Hb(Abramov) -0.1573983E-01 Ex_ueg -0.2551015E-01 Ec_ueg -0.4137522E-02 Delta_ex -0.2994319E-01 Delta_ec 0.9330235E-02 Delta_et -0.1104752E+00 Pxc 0.6165563E+01 Qxc -0.3209265E+01 3,-1 114 3 +1 1.419616 -2.458846 0.082254 Rho 0.2803382E-01 |GRAD(Rho)| 0.4101003E-10 GRAD(Rho)x -0.3912040E-10 GRAD(Rho)y -0.1162671E-10 GRAD(Rho)z 0.4029443E-11 Laplacian 0.1133903E+00 (-1/4)Del**2(Rho)) -0.2834757E-01 Diamond 0.1888584E-01 Metallicity 0.1572200E+01 Ellipticity -0.9352332E+01 Gb(Abramov) 0.2632639E-01 Vb(Abramov) -0.2430521E-01 Hb(Abramov) 0.2021180E-02 Ex_ueg -0.6289675E-02 Ec_ueg -0.1242643E-02 Delta_ex -0.7414009E-02 Delta_ec 0.2177415E-02 Delta_et -0.1972431E-01 Pxc 0.5061531E+01 Qxc -0.3404959E+01 3,+1 115 3 -1 1.969327 -1.993852 2.460679 Rho 0.1610532E+00 |GRAD(Rho)| 0.2960906E-13 GRAD(Rho)x -0.2406747E-13 GRAD(Rho)y 0.3762029E-15 GRAD(Rho)z 0.1724273E-13 Laplacian 0.6172608E+00 (-1/4)Del**2(Rho)) -0.1543152E+00 Diamond 0.1352925E+01 Metallicity 0.5322227E+01 Ellipticity 0.4198510E-01 Gb(Abramov) 0.2397602E+00 Vb(Abramov) -0.3252052E+00 Hb(Abramov) -0.8544502E-01 Ex_ueg -0.6471588E-01 Ec_ueg -0.9154792E-02 Delta_ex -0.6737653E-01 Delta_ec 0.1523120E-01 Delta_et -0.2042908E+00 Pxc 0.7069072E+01 Qxc -0.4423588E+01 3,-1 116 3 +3 -3.030165 -0.000000 1.114353 Rho 0.1091816E-01 |GRAD(Rho)| 0.1963336E-15 GRAD(Rho)x 0.1827372E-15 GRAD(Rho)y 0.2942202E-16 GRAD(Rho)z -0.6548536E-16 Laplacian 0.4932879E-01 (-1/4)Del**2(Rho)) -0.1233220E-01 Diamond 0.9217330E-03 Metallicity 0.7506339E+00 Ellipticity -0.5274159E+00 Gb(Abramov) 0.9764292E-02 Vb(Abramov) -0.7196387E-02 Hb(Abramov) 0.2567905E-02 Ex_ueg -0.1788892E-02 Ec_ueg -0.4098604E-03 Delta_ex -0.2098187E-02 Delta_ec 0.1634409E-03 Delta_et -0.1581315E-02 Pxc 0.4364636E+01 Qxc -0.1283758E+02 3,+3 117 3 -1 -1.907553 0.000000 1.595736 Rho 0.2343417E-01 |GRAD(Rho)| 0.1713486E-13 GRAD(Rho)x 0.1088663E-13 GRAD(Rho)y 0.1213496E-13 GRAD(Rho)z 0.5275194E-14 Laplacian 0.9009561E-01 (-1/4)Del**2(Rho)) -0.2252390E-01 Diamond 0.1540644E-01 Metallicity 0.1467773E+01 Ellipticity 0.8910836E-01 Gb(Abramov) 0.2052593E-01 Vb(Abramov) -0.1852796E-01 Hb(Abramov) 0.1997972E-02 Ex_ueg -0.4952805E-02 Ec_ueg -0.1010205E-02 Delta_ex -0.6055412E-02 Delta_ec 0.2506766E-02 Delta_et -0.2150872E-01 Pxc 0.4902773E+01 Qxc -0.2415628E+01 3,-1 118 3 -1 3.955257 2.225463 0.040004 Rho 0.2069058E+00 |GRAD(Rho)| 0.1463612E-15 GRAD(Rho)x 0.1237075E-15 GRAD(Rho)y -0.7117787E-16 GRAD(Rho)z -0.3243120E-16 Laplacian 0.7729382E+00 (-1/4)Del**2(Rho)) -0.1932346E+00 Diamond 0.2289287E+01 Metallicity 0.6452916E+01 Ellipticity 0.1780597E-01 Gb(Abramov) 0.3366441E+00 Vb(Abramov) -0.4800537E+00 Hb(Abramov) -0.1434096E+00 Ex_ueg -0.9038198E-01 Ec_ueg -0.1218148E-01 Delta_ex -0.8988279E-01 Delta_ec 0.1784587E-01 Delta_et -0.2453616E+00 Pxc 0.7419621E+01 Qxc -0.5036615E+01 3,-1 119 3 -1 1.130381 -3.574754 -0.057756 Rho 0.1247352E+00 |GRAD(Rho)| 0.3441240E-16 GRAD(Rho)x 0.1291556E-16 GRAD(Rho)y -0.3154308E-16 GRAD(Rho)z -0.4736635E-17 Laplacian 0.4700422E+00 (-1/4)Del**2(Rho)) -0.1175106E+00 Diamond 0.7667621E+00 Metallicity 0.4565179E+01 Ellipticity 0.4876316E-01 Gb(Abramov) 0.1677498E+00 Vb(Abramov) -0.2179891E+00 Hb(Abramov) -0.5023928E-01 Ex_ueg -0.4602958E-01 Ec_ueg -0.6846408E-02 Delta_ex -0.4831281E-01 Delta_ec 0.1255142E-01 Delta_et -0.1625401E+00 Pxc 0.6723172E+01 Qxc -0.3849191E+01 3,-1 120 3 -1 0.742063 -2.702413 2.460679 Rho 0.1610532E+00 |GRAD(Rho)| 0.4327569E-15 GRAD(Rho)x 0.3917087E-15 GRAD(Rho)y 0.1312427E-15 GRAD(Rho)z 0.1289116E-15 Laplacian 0.6172608E+00 (-1/4)Del**2(Rho)) -0.1543152E+00 Diamond 0.1352925E+01 Metallicity 0.5322227E+01 Ellipticity 0.4198510E-01 Gb(Abramov) 0.2397602E+00 Vb(Abramov) -0.3252052E+00 Hb(Abramov) -0.8544502E-01 Ex_ueg -0.6471588E-01 Ec_ueg -0.9154792E-02 Delta_ex -0.6737653E-01 Delta_ec 0.1523120E-01 Delta_et -0.2042908E+00 Pxc 0.7069072E+01 Qxc -0.4423588E+01 3,-1 121 3 -1 -2.711390 0.708561 2.460679 Rho 0.1610532E+00 |GRAD(Rho)| 0.1553770E-15 GRAD(Rho)x -0.3802839E-16 GRAD(Rho)y -0.1409734E-15 GRAD(Rho)z -0.5312591E-16 Laplacian 0.6172608E+00 (-1/4)Del**2(Rho)) -0.1543152E+00 Diamond 0.1352925E+01 Metallicity 0.5322227E+01 Ellipticity 0.4198510E-01 Gb(Abramov) 0.2397602E+00 Vb(Abramov) -0.3252052E+00 Hb(Abramov) -0.8544502E-01 Ex_ueg -0.6471588E-01 Ec_ueg -0.9154792E-02 Delta_ex -0.6737653E-01 Delta_ec 0.1523120E-01 Delta_et -0.2042908E+00 Pxc 0.7069072E+01 Qxc -0.4423588E+01 3,-1 122 3 -1 0.014246 3.470242 -0.983512 Rho 0.2111962E+00 |GRAD(Rho)| 0.8833983E-15 GRAD(Rho)x 0.1308225E-15 GRAD(Rho)y -0.2014177E-15 GRAD(Rho)z -0.8501229E-15 Laplacian 0.8223979E+00 (-1/4)Del**2(Rho)) -0.2055995E+00 Diamond 0.2466687E+01 Metallicity 0.6275882E+01 Ellipticity 0.8673928E-02 Gb(Abramov) 0.3521193E+00 Vb(Abramov) -0.4986391E+00 Hb(Abramov) -0.1465198E+00 Ex_ueg -0.9288949E-01 Ec_ueg -0.1247076E-01 Delta_ex -0.9595090E-01 Delta_ec 0.1854196E-01 Delta_et -0.2540342E+00 Pxc 0.7448582E+01 Qxc -0.5174799E+01 3,-1 123 3 -1 1.287741 -2.230432 3.805441 Rho 0.2087590E+00 |GRAD(Rho)| 0.6721800E-16 GRAD(Rho)x 0.4271757E-16 GRAD(Rho)y -0.2387955E-16 GRAD(Rho)z 0.4607859E-16 Laplacian 0.7429448E+00 (-1/4)Del**2(Rho)) -0.1857362E+00 Diamond 0.2240688E+01 Metallicity 0.6813943E+01 Ellipticity 0.6188012E-04 Gb(Abramov) 0.3347568E+00 Vb(Abramov) -0.4837774E+00 Hb(Abramov) -0.1490206E+00 Ex_ueg -0.9146296E-01 Ec_ueg -0.1230631E-01 Delta_ex -0.8669885E-01 Delta_ec 0.1729994E-01 Delta_et -0.2387015E+00 Pxc 0.7432202E+01 Qxc -0.5011512E+01 3,-1 124 3 +1 0.717182 2.182497 1.399788 Rho 0.2017217E-01 |GRAD(Rho)| 0.1563046E-13 GRAD(Rho)x 0.2274133E-14 GRAD(Rho)y 0.4091349E-14 GRAD(Rho)z 0.1491310E-13 Laplacian 0.7507991E-01 (-1/4)Del**2(Rho)) -0.1876998E-01 Diamond 0.7427246E-02 Metallicity 0.1371967E+01 Ellipticity -0.3562350E+01 Gb(Abramov) 0.1680528E-01 Vb(Abramov) -0.1484059E-01 Hb(Abramov) 0.1964693E-02 Ex_ueg -0.4055601E-02 Ec_ueg -0.8488558E-03 Delta_ex -0.4428206E-02 Delta_ec 0.1304239E-02 Delta_et -0.1090400E-01 Pxc 0.4777727E+01 Qxc -0.3395241E+01 3,+1 125 3 -1 -1.426685 0.673810 3.029200 Rho 0.1263023E+00 |GRAD(Rho)| 0.1182909E-15 GRAD(Rho)x 0.5591773E-16 GRAD(Rho)y -0.9760530E-16 GRAD(Rho)z 0.3659436E-16 Laplacian 0.5209715E+00 (-1/4)Del**2(Rho)) -0.1302429E+00 Diamond 0.8491045E+00 Metallicity 0.4205502E+01 Ellipticity 0.1609339E-01 Gb(Abramov) 0.1781180E+00 Vb(Abramov) -0.2259932E+00 Hb(Abramov) -0.4787515E-01 Ex_ueg -0.4680224E-01 Ec_ueg -0.6944258E-02 Delta_ex -0.5353774E-01 Delta_ec 0.1356659E-01 Delta_et -0.1755192E+00 Pxc 0.6739703E+01 Qxc -0.3946293E+01 3,-1 126 3 +1 0.717182 -2.182497 1.399788 Rho 0.2017217E-01 |GRAD(Rho)| 0.4786578E-14 GRAD(Rho)x -0.4371139E-14 GRAD(Rho)y 0.1747801E-14 GRAD(Rho)z -0.8658280E-15 Laplacian 0.7507991E-01 (-1/4)Del**2(Rho)) -0.1876998E-01 Diamond 0.7427246E-02 Metallicity 0.1371967E+01 Ellipticity -0.3562350E+01 Gb(Abramov) 0.1680528E-01 Vb(Abramov) -0.1484059E-01 Hb(Abramov) 0.1964693E-02 Ex_ueg -0.4055601E-02 Ec_ueg -0.8488558E-03 Delta_ex -0.4428206E-02 Delta_ec 0.1304239E-02 Delta_et -0.1090400E-01 Pxc 0.4777727E+01 Qxc -0.3395241E+01 3,+1 127 3 -1 -2.711390 -0.708561 2.460679 Rho 0.1610532E+00 |GRAD(Rho)| 0.6336635E-15 GRAD(Rho)x -0.2888586E-15 GRAD(Rho)y -0.4992480E-15 GRAD(Rho)z -0.2623769E-15 Laplacian 0.6172608E+00 (-1/4)Del**2(Rho)) -0.1543152E+00 Diamond 0.1352925E+01 Metallicity 0.5322227E+01 Ellipticity 0.4198510E-01 Gb(Abramov) 0.2397602E+00 Vb(Abramov) -0.3252052E+00 Hb(Abramov) -0.8544502E-01 Ex_ueg -0.6471588E-01 Ec_ueg -0.9154792E-02 Delta_ex -0.6737653E-01 Delta_ec 0.1523120E-01 Delta_et -0.2042908E+00 Pxc 0.7069072E+01 Qxc -0.4423588E+01 3,-1 128 3 -1 -2.575481 0.000000 3.805441 Rho 0.2087590E+00 |GRAD(Rho)| 0.4194190E-13 GRAD(Rho)x 0.1562062E-13 GRAD(Rho)y -0.8654172E-18 GRAD(Rho)z -0.3892454E-13 Laplacian 0.7429448E+00 (-1/4)Del**2(Rho)) -0.1857362E+00 Diamond 0.2240688E+01 Metallicity 0.6813943E+01 Ellipticity 0.6188012E-04 Gb(Abramov) 0.3347568E+00 Vb(Abramov) -0.4837774E+00 Hb(Abramov) -0.1490206E+00 Ex_ueg -0.9146296E-01 Ec_ueg -0.1230631E-01 Delta_ex -0.8669885E-01 Delta_ec 0.1729994E-01 Delta_et -0.2387015E+00 Pxc 0.7432202E+01 Qxc -0.5011512E+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 58 112 59 110 113 119 111 77 99 122 85 97 109 58 117 108 125 127 121 128 66 79 76 75 92 88 74 64 96 102 91 106 107 48 51 105 50 94 80 84 83 81 45 62 73 86 115 120 123 100 65 103 118 104 98 71 70 72 95 1 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 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 14 15 16 13 24 26 33 39 41 5 15 23 25 34 40 43 16 22 27 35 38 44 13 18 28 29 39 8 15 20 27 31 40 9 16 19 25 32 38 16 17 24 32 35 37 13 20 22 29 33 42 15 18 21 30 31 34 36 36 36 36 2.361021 1.948569 1.764932 2.156751 1.978229 1.773703 1.773703 2.361021 1.764932 1.948569 1.978229 2.156751 1.773703 2.684959 1.960778 1.960778 1.874319 1.874319 1.770996 2.361021 1.948569 1.764932 2.156751 1.978229 1.770996 2.684959 1.960778 1.960778 1.874319 1.874319 1.773703 2.361021 1.764932 1.948569 1.978229 2.156751 2.361021 1.764932 1.948569 1.978229 2.156751 1.773703 2.684959 1.960778 1.960778 1.874319 1.874319 1.770996 2.361021 1.948569 1.764932 1.773703 2.156751 1.978229 1.764485 1.652018 1.764485 1.764485 2.362737 1.949113 1.765023 2.157319 1.978866 1.773721 1.773721 2.362736 1.765025 1.949112 1.978864 2.157313 1.773736 2.686658 1.961525 1.961498 1.874845 1.874844 1.771031 2.362738 1.949113 1.765026 2.157320 1.978884 1.771035 2.686658 1.961525 1.961497 1.874844 1.874845 1.773735 2.362738 1.765025 1.949118 1.978884 2.157315 2.362737 1.765041 1.949113 1.978884 2.157315 1.773721 2.686658 1.961497 1.961499 1.874845 1.874845 1.771011 2.362736 1.949118 1.765047 1.773736 2.157313 1.978864 1.764501 1.652018 1.764510 1.764511 27 23 21 26 23 21 21 27 21 23 23 25 23 29 25 23 23 23 21 27 23 21 27 24 23 29 26 23 23 24 23 27 21 25 24 25 27 22 23 24 25 21 29 23 23 27 23 20 27 24 22 23 25 23 21 20 22 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 42 43 44 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 As O O O O O O O O 2.1450 -0.8316 2.1450 2.1567 2.1450 2.1567 2.1450 -0.8516 -0.8316 2.1450 2.1567 2.1450 -1.0685 -0.9439 -1.0685 -1.0685 -0.7785 -0.9443 -0.7785 -0.9257 -0.7785 -0.9257 -0.7785 -0.9443 -0.9443 -0.7785 -0.9257 -0.7785 -0.9329 -0.8316 -0.9329 -0.9568 -0.9329 -0.9568 -0.9329 2.1021 -0.8316 -0.9329 -0.9568 -0.9329 -0.8316 -0.8516 -0.8316 -0.8516 1.9862 1.9550 1.9862 1.9771 1.9862 1.9771 1.9862 1.9543 1.9550 1.9862 1.9771 1.9862 1.9360 1.9482 1.9360 1.9360 1.9619 1.9355 1.9619 1.9322 1.9619 1.9322 1.9619 1.9355 1.9355 1.9619 1.9322 1.9619 1.9414 1.9550 1.9414 1.9389 1.9414 1.9389 1.9414 0.8895 1.9550 1.9414 1.9389 1.9414 1.9550 1.9543 1.9550 1.9543 6.1347 4.8501 6.1347 6.1326 6.1347 6.1326 6.1347 4.8702 4.8501 6.1347 6.1326 6.1347 5.1015 4.9654 5.1015 5.1015 4.7884 4.9844 4.7884 4.9696 4.7884 4.9696 4.7884 4.9844 4.9844 4.7884 4.9696 4.7884 4.9671 4.8501 4.9671 4.9922 4.9671 4.9922 4.9671 1.4637 4.8501 4.9671 4.9922 4.9671 4.8501 4.8702 4.8501 4.8702 3.7340 0.0266 3.7340 3.7335 3.7340 3.7335 3.7340 0.0271 0.0266 3.7340 3.7335 3.7340 0.0309 0.0303 0.0309 0.0309 0.0281 0.0245 0.0281 0.0239 0.0281 0.0239 0.0281 0.0245 0.0245 0.0281 0.0239 0.0281 0.0244 0.0266 0.0244 0.0257 0.0244 0.0257 0.0244 10.5448 0.0266 0.0244 0.0257 0.0244 0.0266 0.0271 0.0266 0.0271 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 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 As O O O O O O O O 3.148603 -1.119079 3.148603 3.154977 3.148607 3.154981 3.148609 -1.142168 -1.119101 3.148609 3.154981 3.148607 -1.194811 -1.038992 -1.194811 -1.194798 -1.071486 -1.235785 -1.071486 -1.237738 -1.071434 -1.237706 -1.071418 -1.235776 -1.235776 -1.071418 -1.237706 -1.071434 -1.222686 -1.119079 -1.222686 -1.225604 -1.222630 -1.225572 -1.222641 2.269627 -1.119101 -1.222641 -1.225572 -1.222630 -1.119042 -1.142168 -1.119042 -1.142184 2.358478 -0.937492 2.358478 2.344918 2.358469 2.344938 2.358423 -0.956361 -0.937510 2.358423 2.344938 2.358469 -0.852287 -0.892138 -0.852287 -0.852272 -0.881299 -0.922518 -0.881299 -0.946233 -0.881289 -0.946204 -0.881281 -0.922467 -0.922467 -0.881281 -0.946204 -0.881289 -1.020672 -0.937492 -1.020672 -0.998040 -1.020652 -0.997961 -1.020640 1.769239 -0.937510 -1.020640 -0.997961 -1.020652 -0.937490 -0.956361 -0.937490 -0.956362 2.451582 -0.913128 2.451582 2.445404 2.451392 2.445142 2.451044 -0.922352 -0.912679 2.451044 2.445142 2.451392 -0.908112 -0.795506 -0.908112 -0.912341 -0.894614 -1.016783 -0.894614 -1.049086 -0.894449 -1.049333 -0.894911 -1.016190 -1.016190 -0.894911 -1.049333 -0.894449 -1.035911 -0.913128 -1.035911 -1.072737 -1.035707 -1.073577 -1.035910 1.724838 -0.912679 -1.035910 -1.073577 -1.035707 -0.912994 -0.922352 -0.912994 -0.922376 0.00000000 0.00000000 -31.06572012 31.06572012 -40.33331704 0.00000000 -0.00000000 -40.33331704 0.00000000 80.66663408 -254.2312 347.6849 -58.5939 -315.3244 -101.1878 -381.6525 Mar01-2024 02:12:58 Nodes: 1 Procs: 1 Mar01-2024 02:12:58 Nodes: 1 Procs: 1 0 Mar01-2024 02:12:59 Nodes: 1 Procs: 1 Mar01-2024 02:12:59 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar01-2024 02:13:00 Nodes: 1 Procs: 1 Mar01-2024 02:13:00 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar01-2024 02:13:02 Nodes: 1 Procs: 28 *** (NO TITLE) *** -9 -13.95302299 -14.02041735 -14.02407438 -14.02534074 -14.02543007 -14.02543842 -14.02549179 -14.02547016 GEOMETRY CONVERGED