ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun13-2024 08:43:45 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.55 0.03 1.90 1 2 3 1 1.000 0.000 0.000 0.000 -6.493 2.471 41.409 11.031 S S S P S S P S 1 2 1 3 1.00 0.00 0.00 0.00 -6.4931 2.4706 11.0309 41.4090 1 H -0.0000 1.0000 0.0000 0.0000 0.0000 Jun13-2024 08:43:45 Nodes: 1 Procs: 1 Jun13-2024 08:43:47 Nodes: 1 Procs: 1 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun13-2024 08:43:50 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.02 0.04 1.62 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 Jun13-2024 08:43:45 Nodes: 1 Procs: 1 Jun13-2024 08:43:47 Nodes: 1 Procs: 1 0 Jun13-2024 08:43:50 Nodes: 1 Procs: 1 Jun13-2024 08:43:52 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun13-2024 08:43:54 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.06 0.06 1.94 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 Jun13-2024 08:43:45 Nodes: 1 Procs: 1 Jun13-2024 08:43:47 Nodes: 1 Procs: 1 0 Jun13-2024 08:43:50 Nodes: 1 Procs: 1 Jun13-2024 08:43:52 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun13-2024 08:43:54 Nodes: 1 Procs: 1 Jun13-2024 08:43:57 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun13-2024 08:43:59 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.80 0.06 2.59 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 Jun13-2024 08:43:45 Nodes: 1 Procs: 1 Jun13-2024 08:43:47 Nodes: 1 Procs: 1 0 Jun13-2024 08:43:50 Nodes: 1 Procs: 1 Jun13-2024 08:43:52 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun13-2024 08:43:54 Nodes: 1 Procs: 1 Jun13-2024 08:43:57 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Jun13-2024 08:43:59 Nodes: 1 Procs: 1 Jun13-2024 08:44:01 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun13-2024 08:44:05 Hydrogen (TZP) c11-60 c11-60 c11-60 c11-60 c11-60 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.70 0.03 1.31 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 Jun13-2024 08:43:45 Nodes: 1 Procs: 1 Jun13-2024 08:43:47 Nodes: 1 Procs: 1 0 Jun13-2024 08:43:50 Nodes: 1 Procs: 1 Jun13-2024 08:43:52 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun13-2024 08:43:54 Nodes: 1 Procs: 1 Jun13-2024 08:43:57 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Jun13-2024 08:43:59 Nodes: 1 Procs: 1 Jun13-2024 08:44:01 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun13-2024 08:44:05 Nodes: 1 Procs: 1 Jun13-2024 08:44:07 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun13-2024 08:44:10 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP TZP 1173.3294 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PW92 == Not Default == Restricted Restricted Point Charge Nuclei Frozen Orbital(s) 3 1 1.93000 78.39000 conjugate-gradient 1000 1.0E-08 0.00000 t21.Mo ADF 2019.304 Jun13-2024 08:43:57 1 1 Molybdenum TZP 3d t21.O ADF 2019.304 Jun13-2024 08:44:07 1 1 Oxygen TZP 1s t21.W ADF 2019.304 Jun13-2024 08:44:01 1 1 Tungsten TZP 4d t21.As ADF 2019.304 Jun13-2024 08:43:52 1 1 Arsenic TZP 3p t21.H ADF 2019.304 Jun13-2024 08:43:47 1 1 Hydrogen TZP 1 1 -9.16430837 0.34916054 0.00100000 F 0.08475661 0.00066667 F 0.34916054 0.08475661 0.27279381 0.01000000 F 0.05637003 0.00666667 F Cartesian 1173.3294 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3.253742 0.415676 -3.863261 1.422489 -1.430287 -2.190849 1.282670 3.703842 -2.538419 -1.406129 3.037873 -0.708443 1.735709 1.325714 1.922853 0.921224 1.896880 1.078810 0.861149 -0.690568 1.450925 3.405037 0.606952 -1.400538 -0.133819 -1.458075 -2.240876 -2.652883 -0.503211 -0.462556 -1.027473 1.067050 0.476078 -2.209983 -1.198839 2.317316 -1.040308 -1.301537 1.551999 -1.198146 2.284737 0.987374 1.819287 0.777540 -0.967138 -1.586632 -0.517354 -3.210947 -1.220106 3.724756 0.804867 3.048936 -3.819356 1 3 -3 -0.052911 1.085295 -2.555049 Rho 0.1240648E+06 3,-3 2 3 -3 -1.568365 0.197161 2.508054 Rho 0.1240648E+06 3,-3 3 3 -3 -2.540416 1.759489 -0.345151 Rho 0.1240651E+06 3,-3 4 3 -3 1.187097 -0.311648 -2.825942 Rho 0.3190921E+03 3,-3 5 3 -3 2.434900 -1.443156 0.582411 Rho 0.3188030E+03 3,-3 6 3 -3 0.085963 -0.255133 3.314012 Rho 0.3190824E+03 3,-3 7 3 -3 -2.844016 0.427119 1.023465 Rho 0.3190614E+03 3,-3 8 3 -3 -1.124724 2.372761 -1.500458 Rho 0.3190619E+03 3,-3 9 3 -3 0.997677 -2.840823 2.587263 Rho 0.3192699E+03 3,-3 10 3 -3 2.883951 -1.094006 3.416274 Rho 0.3192746E+03 3,-3 11 3 -3 3.638539 0.110725 -1.464079 Rho 0.3192701E+03 3,-3 12 3 -3 3.023158 -2.452253 -2.059118 Rho 0.3192747E+03 3,-3 13 3 -3 1.127066 2.554870 -3.037702 Rho 0.3188315E+03 3,-3 14 3 -3 -0.968827 0.983633 -4.020171 Rho 0.3194907E+03 3,-3 15 3 -3 -3.019786 3.253742 0.415676 Rho 0.3193994E+03 3,-3 16 3 -3 -3.863261 1.422489 -1.430287 Rho 0.3193992E+03 3,-3 17 3 -3 -2.190849 1.282670 3.703842 Rho 0.3194909E+03 3,-3 18 3 -3 -2.538419 -1.406129 3.037873 Rho 0.3188349E+03 3,-3 19 3 -3 -0.708443 1.735709 1.325714 Rho 0.3190330E+03 3,-3 20 3 -3 1.922853 0.921224 1.896880 Rho 0.3190890E+03 3,-3 21 3 -3 1.078810 0.861149 -0.690568 Rho 0.3189550E+03 3,-3 22 3 -3 1.450925 3.405037 0.606952 Rho 0.3192312E+03 3,-3 23 3 -3 -1.400538 -0.133819 -1.458075 Rho 0.3190338E+03 3,-3 24 3 -3 -2.240876 -2.652883 -0.503211 Rho 0.3192306E+03 3,-3 25 3 -3 -0.462556 -1.027473 1.067050 Rho 0.3189615E+03 3,-3 26 3 -3 0.476078 -2.209983 -1.198839 Rho 0.3190876E+03 3,-3 27 3 -3 2.317316 -1.040308 -1.301537 Rho 0.4361414E+07 3,-3 28 3 -3 1.551999 -1.198146 2.284737 Rho 0.4361415E+07 3,-3 29 3 -3 0.987374 1.819287 0.777540 Rho 0.4276099E+05 3,-3 30 3 -3 -0.967138 -1.586632 -0.517354 Rho 0.4276099E+05 3,-3 31 3 -3 -3.210947 -1.220106 3.724756 Rho 0.4660632E+00 3,-3 32 3 -3 0.804867 3.048936 -3.819356 Rho 0.4657788E+00 3,-3 33 3 -1 -1.786273 2.064267 -0.955162 Rho 0.1410913E+00 |GRAD(Rho)| 0.4146184E-13 GRAD(Rho)x 0.3434991E-13 GRAD(Rho)y -0.1947960E-13 GRAD(Rho)z -0.1263775E-13 Laplacian 0.5230848E+00 (-1/4)Del**2(Rho)) -0.1307712E+00 Diamond 0.9948976E+00 Metallicity 0.5037419E+01 Ellipticity 0.5285462E-01 Gb(Abramov) 0.1969724E+00 Vb(Abramov) -0.2631735E+00 Hb(Abramov) -0.6620116E-01 Ex_ueg -0.5424820E-01 Ec_ueg -0.7875690E-02 Delta_ex -0.5544703E-01 Delta_ec 0.1366701E-01 Delta_et -0.1807426E+00 Pxc 0.6888057E+01 Qxc -0.4056998E+01 3,-1 34 3 -1 -1.580255 1.735347 0.495789 Rho 0.3775031E-01 |GRAD(Rho)| 0.3323652E-11 GRAD(Rho)x -0.3136250E-11 GRAD(Rho)y 0.1747076E-13 GRAD(Rho)z -0.1100133E-11 Laplacian 0.1468384E+00 (-1/4)Del**2(Rho)) -0.3670959E-01 Diamond 0.5150623E-01 Metallicity 0.1993614E+01 Ellipticity 0.7856898E-01 Gb(Abramov) 0.3667052E-01 Vb(Abramov) -0.3663145E-01 Hb(Abramov) 0.3906952E-04 Ex_ueg -0.9352888E-02 Ec_ueg -0.1749884E-02 Delta_ex -0.1131350E-01 Delta_ec 0.4462922E-02 Delta_et -0.4367057E-01 Pxc 0.5344860E+01 Qxc -0.2534999E+01 3,-1 35 3 -1 -3.056871 -1.258637 3.568313 Rho 0.3364593E+00 |GRAD(Rho)| 0.6568208E-12 GRAD(Rho)x 0.6430240E-12 GRAD(Rho)y -0.2210676E-13 GRAD(Rho)z 0.1320798E-12 Laplacian -0.1727950E+01 (-1/4)Del**2(Rho)) 0.4319875E+00 Diamond 0.6308848E+01 Metallicity -0.6490871E+01 Ellipticity 0.2217364E-02 Gb(Abramov) 0.1793375E+00 Vb(Abramov) -0.7906624E+00 Hb(Abramov) -0.6113249E+00 Ex_ueg -0.1728337E+00 Ec_ueg -0.2136300E-01 Delta_ex 0.1758457E+00 Delta_ec 0.5965894E-01 Delta_et -0.1447962E+01 Pxc 0.8090328E+01 Qxc 0.2947516E+01 3,-1 36 3 -1 -2.795855 2.557984 0.061833 Rho 0.2234555E+00 |GRAD(Rho)| 0.1355480E-14 GRAD(Rho)x 0.3758116E-15 GRAD(Rho)y -0.1189045E-14 GRAD(Rho)z -0.5312862E-15 Laplacian 0.8202525E+00 (-1/4)Del**2(Rho)) -0.2050631E+00 Diamond 0.2665158E+01 Metallicity 0.6912746E+01 Ellipticity 0.1218244E-01 Gb(Abramov) 0.3729670E+00 Vb(Abramov) -0.5408708E+00 Hb(Abramov) -0.1679038E+00 Ex_ueg -0.1001474E+00 Ec_ueg -0.1330294E-01 Delta_ex -0.9729693E-01 Delta_ec 0.1853360E-01 Delta_et -0.2560568E+00 Pxc 0.7528216E+01 Qxc -0.5249760E+01 3,-1 37 3 +1 -1.795668 -0.295122 0.177009 Rho 0.1098667E-01 |GRAD(Rho)| 0.2176834E-16 GRAD(Rho)x 0.1202956E-16 GRAD(Rho)y -0.1339530E-16 GRAD(Rho)z -0.1223587E-16 Laplacian 0.4099513E-01 (-1/4)Del**2(Rho)) -0.1024878E-01 Diamond 0.1515101E-02 Metallicity 0.9126921E+00 Ellipticity -0.1601663E+01 Gb(Abramov) 0.8391519E-02 Vb(Abramov) -0.6534255E-02 Hb(Abramov) 0.1857264E-02 Ex_ueg -0.1803875E-02 Ec_ueg -0.4129945E-03 Delta_ex -0.1988237E-02 Delta_ec 0.5666450E-03 Delta_et -0.4130101E-02 Pxc 0.4367794E+01 Qxc -0.3508788E+01 3,+1 38 3 -1 -2.223443 0.329010 1.714490 Rho 0.1269992E+00 |GRAD(Rho)| 0.1672581E-15 GRAD(Rho)x -0.1571280E-15 GRAD(Rho)y 0.4327491E-16 GRAD(Rho)z 0.3759471E-16 Laplacian 0.4821252E+00 (-1/4)Del**2(Rho)) -0.1205313E+00 Diamond 0.8029755E+00 Metallicity 0.4586221E+01 Ellipticity 0.4966637E-01 Gb(Abramov) 0.1724847E+00 Vb(Abramov) -0.2244382E+00 Hb(Abramov) -0.5195344E-01 Ex_ueg -0.4714689E-01 Ec_ueg -0.6987829E-02 Delta_ex -0.4976034E-01 Delta_ec 0.1280431E-01 Delta_et -0.1662912E+00 Pxc 0.6747002E+01 Qxc -0.3886218E+01 3,-1 39 3 +1 -1.805317 1.285055 0.852048 Rho 0.2886269E-01 |GRAD(Rho)| 0.2369516E-15 GRAD(Rho)x -0.1899427E-15 GRAD(Rho)y -0.1733620E-16 GRAD(Rho)z -0.1405962E-15 Laplacian 0.1134898E+00 (-1/4)Del**2(Rho)) -0.2837244E-01 Diamond 0.1459077E-01 Metallicity 0.1648989E+01 Ellipticity -0.2122687E+01 Gb(Abramov) 0.2671260E-01 Vb(Abramov) -0.2505276E-01 Hb(Abramov) 0.1659842E-02 Ex_ueg -0.6538840E-02 Ec_ueg -0.1285094E-02 Delta_ex -0.7021959E-02 Delta_ec 0.1365376E-02 Delta_et -0.1254661E-01 Pxc 0.5088220E+01 Qxc -0.5142877E+01 3,+1 40 3 +1 0.314878 0.707925 2.092307 Rho 0.1136117E-01 |GRAD(Rho)| 0.2364525E-16 GRAD(Rho)x -0.1884370E-16 GRAD(Rho)y -0.1366460E-16 GRAD(Rho)z 0.4158277E-17 Laplacian 0.4730414E-01 (-1/4)Del**2(Rho)) -0.1182603E-01 Diamond 0.1492524E-02 Metallicity 0.8364102E+00 Ellipticity -0.1268399E+01 Gb(Abramov) 0.9532592E-02 Vb(Abramov) -0.7239150E-02 Hb(Abramov) 0.2293442E-02 Ex_ueg -0.1886323E-02 Ec_ueg -0.4301594E-03 Delta_ex -0.2209277E-02 Delta_ec 0.4663738E-03 Delta_et -0.3567082E-02 Pxc 0.4385171E+01 Qxc -0.4737138E+01 3,+1 41 3 -1 -1.941498 0.777457 -0.893308 Rho 0.3817574E-01 |GRAD(Rho)| 0.1427395E-15 GRAD(Rho)x 0.7318026E-16 GRAD(Rho)y -0.9448822E-16 GRAD(Rho)z -0.7804615E-16 Laplacian 0.1488215E+00 (-1/4)Del**2(Rho)) -0.3720537E-01 Diamond 0.5301678E-01 Metallicity 0.2004133E+01 Ellipticity 0.7802975E-01 Gb(Abramov) 0.3723100E-01 Vb(Abramov) -0.3725663E-01 Hb(Abramov) -0.2563128E-04 Ex_ueg -0.9493688E-02 Ec_ueg -0.1772539E-02 Delta_ex -0.1149876E-01 Delta_ec 0.4524390E-02 Delta_et -0.4440757E-01 Pxc 0.5355984E+01 Qxc -0.2541504E+01 3,-1 42 3 +1 0.102461 -0.724676 -1.759777 Rho 0.1134823E-01 |GRAD(Rho)| 0.9847531E-15 GRAD(Rho)x -0.9497717E-15 GRAD(Rho)y 0.1615355E-15 GRAD(Rho)z -0.2039087E-15 Laplacian 0.4722662E-01 (-1/4)Del**2(Rho)) -0.1180666E-01 Diamond 0.1480536E-02 Metallicity 0.8361928E+00 Ellipticity -0.1263968E+01 Gb(Abramov) 0.9516544E-02 Vb(Abramov) -0.7226432E-02 Hb(Abramov) 0.2290112E-02 Ex_ueg -0.1883458E-02 Ec_ueg -0.4295652E-03 Delta_ex -0.2202729E-02 Delta_ec 0.4616043E-03 Delta_et -0.3533879E-02 Pxc 0.4384568E+01 Qxc -0.4771898E+01 3,+1 43 3 -1 -2.681212 1.058259 0.381651 Rho 0.1387144E+00 |GRAD(Rho)| 0.8148572E-16 GRAD(Rho)x 0.6416105E-16 GRAD(Rho)y 0.4102350E-16 GRAD(Rho)z -0.2898886E-16 Laplacian 0.5154651E+00 (-1/4)Del**2(Rho)) -0.1288663E+00 Diamond 0.9601441E+00 Metallicity 0.4969159E+01 Ellipticity 0.5129702E-01 Gb(Abramov) 0.1926370E+00 Vb(Abramov) -0.2564078E+00 Hb(Abramov) -0.6377074E-01 Ex_ueg -0.5303309E-01 Ec_ueg -0.7725032E-02 Delta_ex -0.5440940E-01 Delta_ec 0.1351446E-01 Delta_et -0.1782400E+00 Pxc 0.6865097E+01 Qxc -0.4026014E+01 3,-1 44 3 +1 0.254616 0.259490 0.632264 Rho 0.1029761E-01 |GRAD(Rho)| 0.4757687E-17 GRAD(Rho)x 0.2068468E-17 GRAD(Rho)y 0.3585332E-17 GRAD(Rho)z -0.2345725E-17 Laplacian 0.3710673E-01 (-1/4)Del**2(Rho)) -0.9276683E-02 Diamond 0.1385679E-02 Metallicity 0.9051518E+00 Ellipticity -0.1925917E+01 Gb(Abramov) 0.7583923E-02 Vb(Abramov) -0.5891163E-02 Hb(Abramov) 0.1692760E-02 Ex_ueg -0.1654629E-02 Ec_ueg -0.3815625E-03 Delta_ex -0.1816006E-02 Delta_ec 0.5954839E-03 Delta_et -0.4205997E-02 Pxc 0.4336455E+01 Qxc -0.3049631E+01 3,+1 45 3 -1 -1.899243 0.778289 3.146001 Rho 0.2300347E+00 |GRAD(Rho)| 0.1362249E-15 GRAD(Rho)x 0.4404571E-16 GRAD(Rho)y -0.1002887E-15 GRAD(Rho)z 0.8098990E-16 Laplacian 0.9032778E+00 (-1/4)Del**2(Rho)) -0.2258195E+00 Diamond 0.3006929E+01 Metallicity 0.6588411E+01 Ellipticity 0.5258564E-02 Gb(Abramov) 0.3985115E+00 Vb(Abramov) -0.5712036E+00 Hb(Abramov) -0.1726921E+00 Ex_ueg -0.1040981E+00 Ec_ueg -0.1375296E-01 Delta_ex -0.1077731E+00 Delta_ec 0.1991493E-01 Delta_et -0.2741832E+00 Pxc 0.7569142E+01 Qxc -0.5411672E+01 3,-1 46 3 +3 -0.638246 0.528267 0.014576 Rho 0.5831342E-02 |GRAD(Rho)| 0.2908417E-14 GRAD(Rho)x 0.2407318E-14 GRAD(Rho)y 0.1300961E-14 GRAD(Rho)z -0.9855012E-15 Laplacian 0.2301772E-01 (-1/4)Del**2(Rho)) -0.5754429E-02 Diamond 0.2394477E-03 Metallicity 0.5655857E+00 Ellipticity -0.7838750E-02 Gb(Abramov) 0.4378724E-02 Vb(Abramov) -0.3003018E-02 Hb(Abramov) 0.1375706E-02 Ex_ueg -0.7751929E-03 Ec_ueg -0.1828624E-03 Delta_ex -0.8610881E-03 Delta_ec 0.1566824E-03 Delta_et -0.1116166E-02 Pxc 0.4239213E+01 Qxc -0.5495756E+01 3,+3 47 3 -1 -2.095766 -0.630493 2.798131 Rho 0.1356542E+00 |GRAD(Rho)| 0.6609379E-13 GRAD(Rho)x -0.1284434E-14 GRAD(Rho)y -0.6158230E-13 GRAD(Rho)z -0.2396579E-13 Laplacian 0.5085753E+00 (-1/4)Del**2(Rho)) -0.1271438E+00 Diamond 0.9324299E+00 Metallicity 0.4852661E+01 Ellipticity 0.1396951E+00 Gb(Abramov) 0.1875935E+00 Vb(Abramov) -0.2480432E+00 Hb(Abramov) -0.6044969E-01 Ex_ueg -0.5147891E-01 Ec_ueg -0.7531600E-02 Delta_ex -0.5350876E-01 Delta_ec 0.1361245E-01 Delta_et -0.1793105E+00 Pxc 0.6835056E+01 Qxc -0.3930871E+01 3,-1 48 3 -1 -1.587601 -2.104402 -0.509681 Rho 0.2017925E+00 |GRAD(Rho)| 0.3545194E-14 GRAD(Rho)x -0.2112893E-14 GRAD(Rho)y 0.2844947E-14 GRAD(Rho)z -0.1018066E-15 Laplacian 0.5555592E+00 (-1/4)Del**2(Rho)) -0.1388898E+00 Diamond 0.1566199E+01 Metallicity 0.8611085E+01 Ellipticity 0.2695130E-02 Gb(Abramov) 0.2919252E+00 Vb(Abramov) -0.4449606E+00 Hb(Abramov) -0.1530354E+00 Ex_ueg -0.8741617E-01 Ec_ueg -0.1183806E-01 Delta_ex -0.6398700E-01 Delta_ec 0.1255079E-01 Delta_et -0.1709527E+00 Pxc 0.7384332E+01 Qxc -0.5098246E+01 3,-1 49 3 -1 -1.092563 0.979147 1.885740 Rho 0.8801039E-01 |GRAD(Rho)| 0.1066324E-15 GRAD(Rho)x 0.9051394E-17 GRAD(Rho)y 0.6721715E-16 GRAD(Rho)z -0.8228247E-16 Laplacian 0.3331856E+00 (-1/4)Del**2(Rho)) -0.8329640E-01 Diamond 0.3517444E+00 Metallicity 0.3601500E+01 Ellipticity 0.1760136E-01 Gb(Abramov) 0.1055296E+00 Vb(Abramov) -0.1277628E+00 Hb(Abramov) -0.2223320E-01 Ex_ueg -0.2891325E-01 Ec_ueg -0.4604681E-02 Delta_ex -0.3145734E-01 Delta_ec 0.9427697E-02 Delta_et -0.1139475E+00 Pxc 0.6279100E+01 Qxc -0.3336694E+01 3,-1 50 3 -1 0.524111 0.989890 -1.571933 Rho 0.7310986E-01 |GRAD(Rho)| 0.6710529E-16 GRAD(Rho)x -0.5388400E-16 GRAD(Rho)y 0.3499855E-16 GRAD(Rho)z -0.1935809E-16 Laplacian 0.3056509E+00 (-1/4)Del**2(Rho)) -0.7641272E-01 Diamond 0.2581077E+00 Metallicity 0.2881912E+01 Ellipticity 0.4861040E-01 Gb(Abramov) 0.8764427E-01 Vb(Abramov) -0.9887582E-01 Hb(Abramov) -0.1123155E-01 Ex_ueg -0.2257804E-01 Ec_ueg -0.3727385E-02 Delta_ex -0.2767907E-01 Delta_ec 0.9005779E-02 Delta_et -0.1044775E+00 Pxc 0.6057341E+01 Qxc -0.3073479E+01 3,-1 51 3 +1 -0.298320 1.886747 -0.308749 Rho 0.1096214E-01 |GRAD(Rho)| 0.5227821E-16 GRAD(Rho)x 0.3995221E-16 GRAD(Rho)y -0.2855118E-16 GRAD(Rho)z 0.1793494E-16 Laplacian 0.4091297E-01 (-1/4)Del**2(Rho)) -0.1022824E-01 Diamond 0.1505153E-02 Metallicity 0.9111250E+00 Ellipticity -0.1595872E+01 Gb(Abramov) 0.8372030E-02 Vb(Abramov) -0.6515817E-02 Hb(Abramov) 0.1856213E-02 Ex_ueg -0.1798508E-02 Ec_ueg -0.4118724E-03 Delta_ex -0.1982355E-02 Delta_ec 0.5641732E-03 Delta_et -0.4110784E-02 Pxc 0.4366663E+01 Qxc -0.3513734E+01 3,+1 52 3 +3 0.913641 -0.610308 0.187976 Rho 0.7496720E-02 |GRAD(Rho)| 0.1713725E-14 GRAD(Rho)x -0.1458403E-15 GRAD(Rho)y -0.1151988E-14 GRAD(Rho)z -0.1260361E-14 Laplacian 0.2834194E-01 (-1/4)Del**2(Rho)) -0.7085484E-02 Diamond 0.4123260E-03 Metallicity 0.6981828E+00 Ellipticity -0.9483263E+00 Gb(Abramov) 0.5548150E-02 Vb(Abramov) -0.4010816E-02 Hb(Abramov) 0.1537334E-02 Ex_ueg -0.1083628E-02 Ec_ueg -0.2558901E-03 Delta_ex -0.1133496E-02 Delta_ec 0.1893516E-03 Delta_et -0.1425851E-02 Pxc 0.4234740E+01 Qxc -0.5986196E+01 3,+3 53 3 -1 -0.623211 1.745451 -1.986169 Rho 0.1243814E+00 |GRAD(Rho)| 0.2201424E-15 GRAD(Rho)x 0.1546411E-15 GRAD(Rho)y -0.2293088E-16 GRAD(Rho)z -0.1549935E-15 Laplacian 0.4713661E+00 (-1/4)Del**2(Rho)) -0.1178415E+00 Diamond 0.7655905E+00 Metallicity 0.4530858E+01 Ellipticity 0.4780821E-01 Gb(Abramov) 0.1675482E+00 Vb(Abramov) -0.2172549E+00 Hb(Abramov) -0.4970669E-01 Ex_ueg -0.4585558E-01 Ec_ueg -0.6824340E-02 Delta_ex -0.4840688E-01 Delta_ec 0.1257897E-01 Delta_et -0.1627901E+00 Pxc 0.6719417E+01 Qxc -0.3848239E+01 3,-1 54 3 +1 0.107968 -0.255308 -0.291749 Rho 0.1042041E-01 |GRAD(Rho)| 0.1890852E-16 GRAD(Rho)x 0.8156451E-17 GRAD(Rho)y 0.1386514E-16 GRAD(Rho)z -0.9937940E-17 Laplacian 0.3742878E-01 (-1/4)Del**2(Rho)) -0.9357196E-02 Diamond 0.1437822E-02 Metallicity 0.9152691E+00 Ellipticity -0.2022782E+01 Gb(Abramov) 0.7665522E-02 Vb(Abramov) -0.5973849E-02 Hb(Abramov) 0.1691673E-02 Ex_ueg -0.1680989E-02 Ec_ueg -0.3871496E-03 Delta_ex -0.1843285E-02 Delta_ec 0.6114487E-03 Delta_et -0.4325051E-02 Pxc 0.4341962E+01 Qxc -0.3014619E+01 3,+1 55 3 +1 0.862003 -1.413361 0.239167 Rho 0.9664536E-02 |GRAD(Rho)| 0.2507719E-15 GRAD(Rho)x 0.1022993E-15 GRAD(Rho)y -0.1186912E-15 GRAD(Rho)z -0.1957901E-15 Laplacian 0.3982443E-01 (-1/4)Del**2(Rho)) -0.9956108E-02 Diamond 0.1074143E-02 Metallicity 0.7587498E+00 Ellipticity -0.1281780E+01 Gb(Abramov) 0.7896438E-02 Vb(Abramov) -0.5836768E-02 Hb(Abramov) 0.2059670E-02 Ex_ueg -0.1520407E-02 Ec_ueg -0.3528586E-03 Delta_ex -0.1806492E-02 Delta_ec 0.4395490E-03 Delta_et -0.3189816E-02 Pxc 0.4308827E+01 Qxc -0.4109875E+01 3,+1 56 3 -1 -0.685448 -0.050317 2.912907 Rho 0.1513769E+00 |GRAD(Rho)| 0.5919071E-16 GRAD(Rho)x 0.2119615E-16 GRAD(Rho)y 0.4553649E-17 GRAD(Rho)z 0.5507747E-16 Laplacian 0.6032871E+00 (-1/4)Del**2(Rho)) -0.1508218E+00 Diamond 0.1221813E+01 Metallicity 0.4911210E+01 Ellipticity 0.1087944E+00 Gb(Abramov) 0.2240007E+00 Vb(Abramov) -0.2971797E+00 Hb(Abramov) -0.7317897E-01 Ex_ueg -0.5958421E-01 Ec_ueg -0.8531714E-02 Delta_ex -0.6479299E-01 Delta_ec 0.1502184E-01 Delta_et -0.1996385E+00 Pxc 0.6983850E+01 Qxc -0.4313252E+01 3,-1 57 3 +3 0.298153 0.318604 1.620422 Rho 0.9871216E-02 |GRAD(Rho)| 0.9766417E-17 GRAD(Rho)x 0.6060650E-17 GRAD(Rho)y 0.7464862E-17 GRAD(Rho)z -0.1710927E-17 Laplacian 0.3852444E-01 (-1/4)Del**2(Rho)) -0.9631110E-02 Diamond 0.6453057E-03 Metallicity 0.8125085E+00 Ellipticity -0.6749187E+00 Gb(Abramov) 0.7724966E-02 Vb(Abramov) -0.5818823E-02 Hb(Abramov) 0.1906143E-02 Ex_ueg -0.1563913E-02 Ec_ueg -0.3622109E-03 Delta_ex -0.1598272E-02 Delta_ec 0.1411430E-03 Delta_et -0.1309961E-02 Pxc 0.4317687E+01 Qxc -0.1132378E+02 3,+3 58 3 -1 -0.728735 0.435060 -1.967366 Rho 0.8797141E-01 |GRAD(Rho)| 0.1793119E-15 GRAD(Rho)x 0.1278427E-15 GRAD(Rho)y 0.5728314E-16 GRAD(Rho)z -0.1119269E-15 Laplacian 0.3325722E+00 (-1/4)Del**2(Rho)) -0.8314305E-01 Diamond 0.3508085E+00 Metallicity 0.3605480E+01 Ellipticity 0.1704036E-01 Gb(Abramov) 0.1053905E+00 Vb(Abramov) -0.1276379E+00 Hb(Abramov) -0.2224742E-01 Ex_ueg -0.2889618E-01 Ec_ueg -0.4602359E-02 Delta_ex -0.3139419E-01 Delta_ec 0.9407597E-02 Delta_et -0.1136903E+00 Pxc 0.6278558E+01 Qxc -0.3337111E+01 3,-1 59 3 -1 -0.267621 -1.879029 -0.845626 Rho 0.1796306E+00 |GRAD(Rho)| 0.5083984E-14 GRAD(Rho)x -0.4322931E-14 GRAD(Rho)y 0.1755540E-14 GRAD(Rho)z 0.2019218E-14 Laplacian 0.4701016E+00 (-1/4)Del**2(Rho)) -0.1175254E+00 Diamond 0.1189857E+01 Metallicity 0.8382792E+01 Ellipticity 0.2230791E-01 Gb(Abramov) 0.2425488E+00 Vb(Abramov) -0.3675721E+00 Hb(Abramov) -0.1250234E+00 Ex_ueg -0.7485581E-01 Ec_ueg -0.1036657E-01 Delta_ex -0.5285379E-01 Delta_ec 0.1148748E-01 Delta_et -0.1566310E+00 Pxc 0.7220882E+01 Qxc -0.4600991E+01 3,-1 60 3 +1 0.315445 -0.485249 -0.804993 Rho 0.1046434E-01 |GRAD(Rho)| 0.2461548E-16 GRAD(Rho)x 0.1138677E-16 GRAD(Rho)y 0.2180808E-16 GRAD(Rho)z 0.8190412E-18 Laplacian 0.3708310E-01 (-1/4)Del**2(Rho)) -0.9270774E-02 Diamond 0.1175942E-02 Metallicity 0.9303019E+00 Ellipticity -0.1437485E+01 Gb(Abramov) 0.7617953E-02 Vb(Abramov) -0.5965131E-02 Hb(Abramov) 0.1652822E-02 Ex_ueg -0.1690445E-02 Ec_ueg -0.3891501E-03 Delta_ex -0.1739117E-02 Delta_ec 0.4467703E-03 Delta_et -0.3267357E-02 Pxc 0.4343941E+01 Qxc -0.3892641E+01 3,+1 61 3 +1 0.420979 0.249583 1.207731 Rho 0.1026124E-01 |GRAD(Rho)| 0.2146188E-14 GRAD(Rho)x 0.1751337E-14 GRAD(Rho)y -0.3391567E-15 GRAD(Rho)z 0.1193278E-14 Laplacian 0.3636153E-01 (-1/4)Del**2(Rho)) -0.9090384E-02 Diamond 0.1108058E-02 Metallicity 0.9182699E+00 Ellipticity -0.1396461E+01 Gb(Abramov) 0.7451493E-02 Vb(Abramov) -0.5812603E-02 Hb(Abramov) 0.1638890E-02 Ex_ueg -0.1646839E-02 Ec_ueg -0.3799085E-03 Delta_ex -0.1691344E-02 Delta_ec 0.4288900E-03 Delta_et -0.3129934E-02 Pxc 0.4334832E+01 Qxc -0.3943537E+01 3,+1 62 3 -1 0.519184 -1.111752 1.626511 Rho 0.5078494E-01 |GRAD(Rho)| 0.6192352E-14 GRAD(Rho)x 0.5070478E-14 GRAD(Rho)y -0.6305344E-15 GRAD(Rho)z 0.3498271E-14 Laplacian 0.2004979E+00 (-1/4)Del**2(Rho)) -0.5012449E-01 Diamond 0.1032284E+00 Metallicity 0.2393654E+01 Ellipticity 0.1844389E-01 Gb(Abramov) 0.5341311E-01 Vb(Abramov) -0.5670173E-01 Hb(Abramov) -0.3288620E-02 Ex_ueg -0.1388987E-01 Ec_ueg -0.2458308E-02 Delta_ex -0.1654369E-01 Delta_ec 0.5929272E-02 Delta_et -0.6276435E-01 Pxc 0.5650176E+01 Qxc -0.2790172E+01 3,-1 63 3 +1 0.109176 -0.759371 2.116365 Rho 0.3261424E-01 |GRAD(Rho)| 0.8332933E-16 GRAD(Rho)x 0.1168544E-16 GRAD(Rho)y -0.3929240E-16 GRAD(Rho)z -0.7254885E-16 Laplacian 0.1322440E+00 (-1/4)Del**2(Rho)) -0.3306100E-01 Diamond 0.2141858E-01 Metallicity 0.1734800E+01 Ellipticity -0.2533033E+01 Gb(Abramov) 0.3159970E-01 Vb(Abramov) -0.3013840E-01 Hb(Abramov) 0.1461298E-02 Ex_ueg -0.7695936E-02 Ec_ueg -0.1479224E-02 Delta_ex -0.8566410E-02 Delta_ec 0.1763809E-02 Delta_et -0.1659689E-01 Pxc 0.5202683E+01 Qxc -0.4856767E+01 3,+1 64 3 +3 0.315335 -0.473633 -1.271701 Rho 0.9972817E-02 |GRAD(Rho)| 0.1347281E-16 GRAD(Rho)x -0.3251584E-17 GRAD(Rho)y 0.1302442E-16 GRAD(Rho)z -0.1143832E-17 Laplacian 0.3917525E-01 (-1/4)Del**2(Rho)) -0.9793813E-02 Diamond 0.6549371E-03 Metallicity 0.8127640E+00 Ellipticity -0.6558386E+00 Gb(Abramov) 0.7855885E-02 Vb(Abramov) -0.5917957E-02 Hb(Abramov) 0.1937928E-02 Ex_ueg -0.1585412E-02 Ec_ueg -0.3668150E-03 Delta_ex -0.1626182E-02 Delta_ec 0.1364515E-03 Delta_et -0.1288717E-02 Pxc 0.4322103E+01 Qxc -0.1191766E+02 3,+3 65 3 -1 0.290875 -0.076834 0.178797 Rho 0.1113662E-01 |GRAD(Rho)| 0.3342956E-16 GRAD(Rho)x -0.2090667E-16 GRAD(Rho)y -0.2204599E-16 GRAD(Rho)z 0.1394348E-16 Laplacian 0.4073758E-01 (-1/4)Del**2(Rho)) -0.1018440E-01 Diamond 0.2650802E-02 Metallicity 0.9394505E+00 Ellipticity 0.1105066E+01 Gb(Abramov) 0.8384219E-02 Vb(Abramov) -0.6584043E-02 Hb(Abramov) 0.1800176E-02 Ex_ueg -0.1836777E-02 Ec_ueg -0.4198607E-03 Delta_ex -0.2339297E-02 Delta_ec 0.1199740E-02 Delta_et -0.8297429E-02 Pxc 0.4374730E+01 Qxc -0.1949837E+01 3,-1 66 3 -1 0.547570 1.867971 -2.824500 Rho 0.1362421E+00 |GRAD(Rho)| 0.7280716E-12 GRAD(Rho)x -0.3848666E-12 GRAD(Rho)y -0.5817855E-12 GRAD(Rho)z 0.2085466E-12 Laplacian 0.5098785E+00 (-1/4)Del**2(Rho)) -0.1274696E+00 Diamond 0.9402871E+00 Metallicity 0.4875270E+01 Ellipticity 0.1322915E+00 Gb(Abramov) 0.1885545E+00 Vb(Abramov) -0.2496395E+00 Hb(Abramov) -0.6108492E-01 Ex_ueg -0.5177659E-01 Ec_ueg -0.7568714E-02 Delta_ex -0.5370861E-01 Delta_ec 0.1364536E-01 Delta_et -0.1798932E+00 Pxc 0.6840870E+01 Qxc -0.3936036E+01 3,-1 67 3 -1 0.173091 1.767507 1.041898 Rho 0.1526321E+00 |GRAD(Rho)| 0.8998422E-15 GRAD(Rho)x -0.5238865E-15 GRAD(Rho)y -0.6919378E-15 GRAD(Rho)z 0.2376571E-15 Laplacian 0.3550667E+00 (-1/4)Del**2(Rho)) -0.8876668E-01 Diamond 0.7475002E+00 Metallicity 0.8460185E+01 Ellipticity 0.1902306E-01 Gb(Abramov) 0.1843415E+00 Vb(Abramov) -0.2799164E+00 Hb(Abramov) -0.9557486E-01 Ex_ueg -0.6024390E-01 Ec_ueg -0.8612221E-02 Delta_ex -0.3841866E-01 Delta_ec 0.9191753E-02 Delta_et -0.1231784E+00 Pxc 0.6995163E+01 Qxc -0.4179688E+01 3,-1 68 3 +3 1.011063 -0.379754 0.448160 Rho 0.7490531E-02 |GRAD(Rho)| 0.3958349E-17 GRAD(Rho)x -0.2796374E-17 GRAD(Rho)y -0.7927877E-18 GRAD(Rho)z -0.2687063E-17 Laplacian 0.2826437E-01 (-1/4)Del**2(Rho)) -0.7066092E-02 Diamond 0.4074639E-03 Metallicity 0.6991358E+00 Ellipticity -0.9316647E+00 Gb(Abramov) 0.5534088E-02 Vb(Abramov) -0.4002084E-02 Hb(Abramov) 0.1532004E-02 Ex_ueg -0.1082435E-02 Ec_ueg -0.2556162E-03 Delta_ex -0.1128366E-02 Delta_ec 0.1856735E-03 Delta_et -0.1403544E-02 Pxc 0.4234610E+01 Qxc -0.6077151E+01 3,+3 69 3 -1 0.770896 -0.699934 2.811410 Rho 0.1176131E+00 |GRAD(Rho)| 0.2591483E-15 GRAD(Rho)x 0.1564165E-15 GRAD(Rho)y -0.1995135E-15 GRAD(Rho)z 0.5372222E-16 Laplacian 0.4409114E+00 (-1/4)Del**2(Rho)) -0.1102279E+00 Diamond 0.6851359E+00 Metallicity 0.4412535E+01 Ellipticity 0.1502988E-01 Gb(Abramov) 0.1545493E+00 Vb(Abramov) -0.1988707E+00 Hb(Abramov) -0.4432143E-01 Ex_ueg -0.4255914E-01 Ec_ueg -0.6403828E-02 Delta_ex -0.4489418E-01 Delta_ec 0.1230476E-01 Delta_et -0.1583070E+00 Pxc 0.6645890E+01 Qxc -0.3648520E+01 3,-1 70 3 -1 0.608019 0.346251 -2.674890 Rho 0.1541736E+00 |GRAD(Rho)| 0.1974721E-15 GRAD(Rho)x 0.1059672E-15 GRAD(Rho)y 0.1443886E-15 GRAD(Rho)z 0.8317525E-16 Laplacian 0.6155286E+00 (-1/4)Del**2(Rho)) -0.1538822E+00 Diamond 0.1273934E+01 Metallicity 0.4962662E+01 Ellipticity 0.1110317E+00 Gb(Abramov) 0.2298656E+00 Vb(Abramov) -0.3058491E+00 Hb(Abramov) -0.7598347E-01 Ex_ueg -0.6105645E-01 Ec_ueg -0.8711215E-02 Delta_ex -0.6640393E-01 Delta_ec 0.1524964E-01 Delta_et -0.2031390E+00 Pxc 0.7008948E+01 Qxc -0.4354459E+01 3,-1 71 3 +1 1.330682 0.075270 -1.595558 Rho 0.3272676E-01 |GRAD(Rho)| 0.5502713E-10 GRAD(Rho)x -0.3564444E-10 GRAD(Rho)y 0.3972970E-10 GRAD(Rho)z -0.1337944E-10 Laplacian 0.1327027E+00 (-1/4)Del**2(Rho)) -0.3317567E-01 Diamond 0.2155620E-01 Metallicity 0.1738756E+01 Ellipticity -0.2527041E+01 Gb(Abramov) 0.3173118E-01 Vb(Abramov) -0.3028668E-01 Hb(Abramov) 0.1444493E-02 Ex_ueg -0.7731358E-02 Ec_ueg -0.1485095E-02 Delta_ex -0.8601416E-02 Delta_ec 0.1764570E-02 Delta_et -0.1661585E-01 Pxc 0.5205967E+01 Qxc -0.4874512E+01 3,+1 72 3 +1 0.958214 -0.511465 0.301439 Rho 0.7502839E-02 |GRAD(Rho)| 0.7540959E-17 GRAD(Rho)x -0.5110523E-17 GRAD(Rho)y 0.5055748E-17 GRAD(Rho)z -0.2277725E-17 Laplacian 0.2845713E-01 (-1/4)Del**2(Rho)) -0.7114284E-02 Diamond 0.4307887E-03 Metallicity 0.6963026E+00 Ellipticity -0.1026291E+01 Gb(Abramov) 0.5568471E-02 Vb(Abramov) -0.4022659E-02 Hb(Abramov) 0.1545812E-02 Ex_ueg -0.1084807E-02 Ec_ueg -0.2561608E-03 Delta_ex -0.1147181E-02 Delta_ec 0.2058727E-03 Delta_et -0.1522522E-02 Pxc 0.4234868E+01 Qxc -0.5572283E+01 3,+1 73 3 -1 1.249810 -2.083326 2.447186 Rho 0.2296416E+00 |GRAD(Rho)| 0.1072698E-14 GRAD(Rho)x 0.3538836E-15 GRAD(Rho)y 0.9918281E-15 GRAD(Rho)z -0.2042637E-15 Laplacian 0.8888134E+00 (-1/4)Del**2(Rho)) -0.2222033E+00 Diamond 0.2943075E+01 Metallicity 0.6676572E+01 Ellipticity 0.2255601E-01 Gb(Abramov) 0.3953950E+00 Vb(Abramov) -0.5685867E+00 Hb(Abramov) -0.1731917E+00 Ex_ueg -0.1038610E+00 Ec_ueg -0.1372601E-01 Delta_ex -0.1059457E+00 Delta_ec 0.1950887E-01 Delta_et -0.2681639E+00 Pxc 0.7566731E+01 Qxc -0.5430645E+01 3,-1 74 3 -1 1.025751 1.358798 0.070849 Rho 0.1622613E+00 |GRAD(Rho)| 0.1747944E-15 GRAD(Rho)x -0.5204170E-17 GRAD(Rho)y 0.1734723E-15 GRAD(Rho)z 0.2081668E-16 Laplacian 0.4018214E+00 (-1/4)Del**2(Rho)) -0.1004553E+00 Diamond 0.9142177E+00 Metallicity 0.8278248E+01 Ellipticity 0.2718041E-01 Gb(Abramov) 0.2055693E+00 Vb(Abramov) -0.3106832E+00 Hb(Abramov) -0.1051139E+00 Ex_ueg -0.6536396E-01 Ec_ueg -0.9232979E-02 Delta_ex -0.4417130E-01 Delta_ec 0.1030555E-01 Delta_et -0.1394195E+00 Pxc 0.7079401E+01 Qxc -0.4286168E+01 3,-1 75 3 +1 1.723488 -0.002971 0.502112 Rho 0.9741224E-02 |GRAD(Rho)| 0.2253371E-16 GRAD(Rho)x 0.1790200E-17 GRAD(Rho)y 0.2231250E-16 GRAD(Rho)z 0.2591429E-17 Laplacian 0.4019387E-01 (-1/4)Del**2(Rho)) -0.1004847E-01 Diamond 0.1091177E-02 Metallicity 0.7617442E+00 Ellipticity -0.1279426E+01 Gb(Abramov) 0.7974706E-02 Vb(Abramov) -0.5900943E-02 Hb(Abramov) 0.2073762E-02 Ex_ueg -0.1536514E-02 Ec_ueg -0.3563266E-03 Delta_ex -0.1825272E-02 Delta_ec 0.4403993E-03 Delta_et -0.3205168E-02 Pxc 0.4312094E+01 Qxc -0.4144584E+01 3,+1 76 3 -1 1.432705 1.379523 1.316645 Rho 0.1797958E+00 |GRAD(Rho)| 0.8912739E-13 GRAD(Rho)x -0.4566833E-13 GRAD(Rho)y 0.4864859E-13 GRAD(Rho)z -0.5908815E-13 Laplacian 0.4705650E+00 (-1/4)Del**2(Rho)) -0.1176413E+00 Diamond 0.1191906E+01 Metallicity 0.8387376E+01 Ellipticity 0.2280522E-01 Gb(Abramov) 0.2428777E+00 Vb(Abramov) -0.3681142E+00 Hb(Abramov) -0.1252365E+00 Ex_ueg -0.7494761E-01 Ec_ueg -0.1037744E-01 Delta_ex -0.5291468E-01 Delta_ec 0.1148990E-01 Delta_et -0.1566614E+00 Pxc 0.7222167E+01 Qxc -0.4605322E+01 3,-1 77 3 -1 1.211936 2.590947 0.693354 Rho 0.2019105E+00 |GRAD(Rho)| 0.6074990E-13 GRAD(Rho)x -0.1536792E-13 GRAD(Rho)y -0.5554585E-13 GRAD(Rho)z 0.1921033E-13 Laplacian 0.5561860E+00 (-1/4)Del**2(Rho)) -0.1390465E+00 Diamond 0.1569259E+01 Metallicity 0.8609769E+01 Ellipticity 0.3001538E-02 Gb(Abramov) 0.2922240E+00 Vb(Abramov) -0.4454015E+00 Hb(Abramov) -0.1531775E+00 Ex_ueg -0.8748436E-01 Ec_ueg -0.1184597E-01 Delta_ex -0.6407009E-01 Delta_ec 0.1256517E-01 Delta_et -0.1711636E+00 Pxc 0.7385156E+01 Qxc -0.5099021E+01 3,-1 78 3 -1 0.875127 2.934077 -3.641664 Rho 0.3362424E+00 |GRAD(Rho)| 0.7627122E-15 GRAD(Rho)x -0.2365755E-15 GRAD(Rho)y -0.3254093E-15 GRAD(Rho)z -0.6479743E-15 Laplacian -0.1726867E+01 (-1/4)Del**2(Rho)) 0.4317166E+00 Diamond 0.6301404E+01 Metallicity -0.6487964E+01 Ellipticity 0.2468825E-02 Gb(Abramov) 0.1790159E+00 Vb(Abramov) -0.7897484E+00 Hb(Abramov) -0.6107325E+00 Ex_ueg -0.1726851E+00 Ec_ueg -0.2134685E-01 Delta_ex 0.1756865E+00 Delta_ec 0.5962970E-01 Delta_et -0.1446839E+01 Pxc 0.8089490E+01 Qxc 0.2946292E+01 3,-1 79 3 -1 1.331990 -1.620213 -1.230073 Rho 0.7903472E-01 |GRAD(Rho)| 0.4120608E-12 GRAD(Rho)x 0.3744627E-12 GRAD(Rho)y 0.1654672E-12 GRAD(Rho)z -0.4682337E-13 Laplacian 0.3157658E+00 (-1/4)Del**2(Rho)) -0.7894145E-01 Diamond 0.2901505E+00 Metallicity 0.3176469E+01 Ellipticity 0.1531088E-01 Gb(Abramov) 0.9442015E-01 Vb(Abramov) -0.1098988E+00 Hb(Abramov) -0.1547869E-01 Ex_ueg -0.2505007E-01 Ec_ueg -0.4073661E-02 Delta_ex -0.2903203E-01 Delta_ec 0.9034440E-02 Delta_et -0.1065844E+00 Pxc 0.6149277E+01 Qxc -0.3213484E+01 3,-1 80 3 -1 1.713836 -0.647072 -2.091915 Rho 0.1150597E+00 |GRAD(Rho)| 0.3027831E-14 GRAD(Rho)x -0.2137694E-14 GRAD(Rho)y 0.1846044E-14 GRAD(Rho)z -0.1090938E-14 Laplacian 0.4323582E+00 (-1/4)Del**2(Rho)) -0.1080896E+00 Diamond 0.6541363E+00 Metallicity 0.4338183E+01 Ellipticity 0.1497578E-01 Gb(Abramov) 0.1502117E+00 Vb(Abramov) -0.1923339E+00 Hb(Abramov) -0.4212220E-01 Ex_ueg -0.4133163E-01 Ec_ueg -0.6246014E-02 Delta_ex -0.4379351E-01 Delta_ec 0.1212143E-01 Delta_et -0.1553078E+00 Pxc 0.6617280E+01 Qxc -0.3612898E+01 3,-1 81 3 -1 1.674872 -0.058750 -0.955974 Rho 0.5203997E-01 |GRAD(Rho)| 0.2115874E-15 GRAD(Rho)x 0.8405616E-16 GRAD(Rho)y -0.1937114E-15 GRAD(Rho)z -0.1340514E-16 Laplacian 0.2058649E+00 (-1/4)Del**2(Rho)) -0.5146622E-01 Diamond 0.1096533E+00 Metallicity 0.2428059E+01 Ellipticity 0.2300369E-01 Gb(Abramov) 0.5513799E-01 Vb(Abramov) -0.5880975E-01 Hb(Abramov) -0.3671766E-02 Ex_ueg -0.1434942E-01 Ec_ueg -0.2527942E-02 Delta_ex -0.1709509E-01 Delta_ec 0.6093037E-02 Delta_et -0.6490957E-01 Pxc 0.5676325E+01 Qxc -0.2805677E+01 3,-1 82 3 -1 1.713751 -0.086681 2.053837 Rho 0.7859177E-01 |GRAD(Rho)| 0.6374287E-14 GRAD(Rho)x 0.1418327E-15 GRAD(Rho)y 0.6248057E-14 GRAD(Rho)z -0.1254270E-14 Laplacian 0.3137567E+00 (-1/4)Del**2(Rho)) -0.7843919E-01 Diamond 0.2862268E+00 Metallicity 0.3167003E+01 Ellipticity 0.1474815E-01 Gb(Abramov) 0.9369565E-01 Vb(Abramov) -0.1089521E+00 Hb(Abramov) -0.1525647E-01 Ex_ueg -0.2486305E-01 Ec_ueg -0.4047652E-02 Delta_ex -0.2880772E-01 Delta_ec 0.8982368E-02 Delta_et -0.1058338E+00 Pxc 0.6142587E+01 Qxc -0.3207141E+01 3,-1 83 3 -1 2.697694 -1.803003 -1.711641 Rho 0.2353765E+00 |GRAD(Rho)| 0.5801029E-08 GRAD(Rho)x -0.2336725E-08 GRAD(Rho)y 0.4676724E-08 GRAD(Rho)z 0.2513943E-08 Laplacian 0.8742615E+00 (-1/4)Del**2(Rho)) -0.2185654E+00 Diamond 0.3011587E+01 Metallicity 0.7072568E+01 Ellipticity 0.2196871E-01 Gb(Abramov) 0.4033467E+00 Vb(Abramov) -0.5881279E+00 Hb(Abramov) -0.1847813E+00 Ex_ueg -0.1073337E+00 Ec_ueg -0.1412009E-01 Delta_ex -0.1050453E+00 Delta_ec 0.1933777E-01 Delta_et -0.2672980E+00 Pxc 0.7601485E+01 Qxc -0.5432132E+01 3,-1 84 3 -1 2.007957 -1.317817 1.371528 Rho 0.1422643E+00 |GRAD(Rho)| 0.3955151E-15 GRAD(Rho)x -0.3688998E-16 GRAD(Rho)y 0.7350213E-16 GRAD(Rho)z 0.3868704E-15 Laplacian 0.5794772E+00 (-1/4)Del**2(Rho)) -0.1448693E+00 Diamond 0.1113203E+01 Metallicity 0.4610379E+01 Ellipticity 0.2481536E-01 Gb(Abramov) 0.2078966E+00 Vb(Abramov) -0.2709239E+00 Hb(Abramov) -0.6302730E-01 Ex_ueg -0.5485037E-01 Ec_ueg -0.7950171E-02 Delta_ex -0.6154878E-01 Delta_ec 0.1511062E-01 Delta_et -0.2000869E+00 Pxc 0.6899270E+01 Qxc -0.4073213E+01 3,-1 85 3 -1 2.363245 -1.245622 -0.297038 Rho 0.1434194E+00 |GRAD(Rho)| 0.1661465E-13 GRAD(Rho)x 0.1012678E-13 GRAD(Rho)y 0.1041039E-13 GRAD(Rho)z -0.8069635E-14 Laplacian 0.5840589E+00 (-1/4)Del**2(Rho)) -0.1460147E+00 Diamond 0.1132751E+01 Metallicity 0.4636280E+01 Ellipticity 0.2554208E-01 Gb(Abramov) 0.2101707E+00 Vb(Abramov) -0.2743266E+00 Hb(Abramov) -0.6415596E-01 Ex_ueg -0.5544498E-01 Ec_ueg -0.8023600E-02 Delta_ex -0.6215550E-01 Delta_ec 0.1519626E-01 Delta_et -0.2014579E+00 Pxc 0.6910237E+01 Qxc -0.4090185E+01 3,-1 86 3 -1 2.271008 -1.141042 2.896557 Rho 0.2354706E+00 |GRAD(Rho)| 0.3260840E-15 GRAD(Rho)x 0.3062871E-15 GRAD(Rho)y 0.7211977E-16 GRAD(Rho)z -0.8554355E-16 Laplacian 0.8730676E+00 (-1/4)Del**2(Rho)) -0.2182669E+00 Diamond 0.3010374E+01 Metallicity 0.7086957E+01 Ellipticity 0.2167617E-01 Gb(Abramov) 0.4033193E+00 Vb(Abramov) -0.5883717E+00 Hb(Abramov) -0.1850524E+00 Ex_ueg -0.1073909E+00 Ec_ueg -0.1412657E-01 Delta_ex -0.1049208E+00 Delta_ec 0.1932326E-01 Delta_et -0.2671627E+00 Pxc 0.7602047E+01 Qxc -0.5429765E+01 3,-1 87 3 -1 -3.246984 1.578686 -0.925246 Rho 0.2235425E+00 |GRAD(Rho)| 0.1279686E-15 GRAD(Rho)x 0.5074066E-16 GRAD(Rho)y 0.3754050E-17 GRAD(Rho)z -0.1174191E-15 Laplacian 0.8201857E+00 (-1/4)Del**2(Rho)) -0.2050464E+00 Diamond 0.2667103E+01 Metallicity 0.6917797E+01 Ellipticity 0.1189894E-01 Gb(Abramov) 0.3731092E+00 Vb(Abramov) -0.5411719E+00 Hb(Abramov) -0.1680628E+00 Ex_ueg -0.1001994E+00 Ec_ueg -0.1330888E-01 Delta_ex -0.9730417E-01 Delta_ec 0.1853957E-01 Delta_et -0.2561831E+00 Pxc 0.7528766E+01 Qxc -0.5248458E+01 3,-1 88 3 +1 -1.530819 1.111267 -1.219472 Rho 0.2907172E-01 |GRAD(Rho)| 0.1057718E-15 GRAD(Rho)x -0.5825322E-16 GRAD(Rho)y 0.8790503E-16 GRAD(Rho)z -0.8182093E-17 Laplacian 0.1144672E+00 (-1/4)Del**2(Rho)) -0.2861679E-01 Diamond 0.1498766E-01 Metallicity 0.1654690E+01 Ellipticity -0.2161497E+01 Gb(Abramov) 0.2696985E-01 Vb(Abramov) -0.2532291E-01 Hb(Abramov) 0.1646942E-02 Ex_ueg -0.6602058E-02 Ec_ueg -0.1295825E-02 Delta_ex -0.7107764E-02 Delta_ec 0.1396638E-02 Delta_et -0.1284922E-01 Pxc 0.5094867E+01 Qxc -0.5089197E+01 3,+1 89 3 -1 -1.012869 -0.440860 1.739347 Rho 0.7343075E-01 |GRAD(Rho)| 0.2490233E-14 GRAD(Rho)x 0.1789726E-14 GRAD(Rho)y 0.6466851E-15 GRAD(Rho)z -0.1606220E-14 Laplacian 0.3071304E+00 (-1/4)Del**2(Rho)) -0.7678261E-01 Diamond 0.2609360E+00 Metallicity 0.2889040E+01 Ellipticity 0.4849400E-01 Gb(Abramov) 0.8815974E-01 Vb(Abramov) -0.9953688E-01 Hb(Abramov) -0.1137714E-01 Ex_ueg -0.2271027E-01 Ec_ueg -0.3746048E-02 Delta_ex -0.2784540E-01 Delta_ec 0.9050427E-02 Delta_et -0.1051080E+00 Pxc 0.6062462E+01 Qxc -0.3076694E+01 3,-1 90 3 -1 -1.164536 -0.884065 -0.968016 Rho 0.1526169E+00 |GRAD(Rho)| 0.1580515E-14 GRAD(Rho)x 0.4250073E-16 GRAD(Rho)y -0.1446759E-14 GRAD(Rho)z 0.6349088E-15 Laplacian 0.3549310E+00 (-1/4)Del**2(Rho)) -0.8873275E-01 Diamond 0.7470097E+00 Metallicity 0.8462012E+01 Ellipticity 0.1961567E-01 Gb(Abramov) 0.1842981E+00 Vb(Abramov) -0.2798634E+00 Hb(Abramov) -0.9556535E-01 Ex_ueg -0.6023588E-01 Ec_ueg -0.8611243E-02 Delta_ex -0.3840191E-01 Delta_ec 0.9186465E-02 Delta_et -0.1231012E+00 Pxc 0.6995027E+01 Qxc -0.4180270E+01 3,-1 91 3 -1 -0.543266 1.029162 -3.336468 Rho 0.2300600E+00 |GRAD(Rho)| 0.4806103E-10 GRAD(Rho)x -0.2550533E-10 GRAD(Rho)y -0.2901080E-11 GRAD(Rho)z -0.4063157E-10 Laplacian 0.9017071E+00 (-1/4)Del**2(Rho)) -0.2254268E+00 Diamond 0.3002230E+01 Metallicity 0.6601096E+01 Ellipticity 0.4539211E-02 Gb(Abramov) 0.3982952E+00 Vb(Abramov) -0.5711636E+00 Hb(Abramov) -0.1728684E+00 Ex_ueg -0.1041134E+00 Ec_ueg -0.1375469E-01 Delta_ex -0.1075895E+00 Delta_ec 0.1988099E-01 Delta_et -0.2737227E+00 Pxc 0.7569297E+01 Qxc -0.5411676E+01 3,-1 92 3 -1 -0.727033 -1.312431 0.243746 Rho 0.1627643E+00 |GRAD(Rho)| 0.4296690E-15 GRAD(Rho)x -0.8500145E-16 GRAD(Rho)y -0.8326673E-16 GRAD(Rho)z -0.4128642E-15 Laplacian 0.4031084E+00 (-1/4)Del**2(Rho)) -0.1007771E+00 Diamond 0.9208272E+00 Metallicity 0.8294493E+01 Ellipticity 0.2694833E-01 Gb(Abramov) 0.2065005E+00 Vb(Abramov) -0.3122240E+00 Hb(Abramov) -0.1057234E+00 Ex_ueg -0.6563425E-01 Ec_ueg -0.9265556E-02 Delta_ex -0.4434903E-01 Delta_ec 0.1033478E-01 Delta_et -0.1398831E+00 Pxc 0.7083681E+01 Qxc -0.4291243E+01 3,-1 93 3 -1 3.027713 -0.416788 -1.389630 Rho 0.2296919E+00 |GRAD(Rho)| 0.1668036E-15 GRAD(Rho)x 0.1030534E-15 GRAD(Rho)y -0.1212680E-15 GRAD(Rho)z -0.4997494E-16 Laplacian 0.8888308E+00 (-1/4)Del**2(Rho)) -0.2222077E+00 Diamond 0.2943831E+01 Metallicity 0.6678880E+01 Ellipticity 0.2270358E-01 Gb(Abramov) 0.3954882E+00 Vb(Abramov) -0.5687687E+00 Hb(Abramov) -0.1732805E+00 Ex_ueg -0.1038913E+00 Ec_ueg -0.1372946E-01 Delta_ex -0.1059534E+00 Delta_ec 0.1950721E-01 Delta_et -0.2681400E+00 Pxc 0.7567040E+01 Qxc -0.5431500E+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 70 53 66 91 50 58 80 85 93 83 81 79 84 69 73 86 82 62 56 38 45 47 49 89 43 33 36 87 34 41 78 35 67 76 74 65 77 90 48 92 59 1 1 1 1 1 1 2 3 3 3 3 3 4 5 5 5 5 5 6 7 7 7 7 7 8 9 9 9 9 9 15 20 21 22 23 23 24 26 27 28 28 2 10 15 16 23 26 3 4 13 14 23 30 5 6 11 12 22 29 7 8 19 20 21 29 9 10 17 18 21 26 32 31 25 25 25 29 25 28 28 29 30 1.887446 1.979524 1.945494 1.730844 2.192561 2.122662 2.032770 1.930123 1.759809 1.750922 2.350047 2.183769 1.933251 2.024337 1.759881 1.750804 2.186251 2.360153 1.894978 1.970830 1.730816 1.947371 2.122387 2.190670 1.934036 1.927439 1.743974 1.743848 2.479613 2.474376 0.979232 0.979136 1.784173 1.713056 1.755485 3.005315 1.660899 1.784224 1.661175 1.754308 1.713435 1.888330 1.980434 1.946606 1.730874 2.194356 2.124696 2.033154 1.930636 1.759846 1.750944 2.351878 2.186377 1.933760 2.024735 1.759915 1.750827 2.188861 2.362062 1.895875 1.971714 1.730844 1.948395 2.124434 2.192445 1.934668 1.928064 1.744013 1.743882 2.481072 2.475856 0.979420 0.979326 1.784453 1.713198 1.755583 3.007371 1.660915 1.784512 1.661184 1.754407 1.713578 27 25 28 22 25 25 25 25 24 25 27 27 24 27 24 24 26 31 25 26 27 24 25 25 26 25 25 22 29 29 18 20 25 24 25 33 23 22 22 23 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 Mo O W O W O Mo O Mo O O O O O O O O O O O O O O O As O O As O O H H 2.3827 -0.9001 2.3629 -0.9990 2.3613 -0.9025 2.3817 -0.9421 2.2291 -0.9423 -0.8082 -0.8091 -0.8080 -0.8089 -0.7224 -0.6962 -0.7477 -0.7482 -0.6964 -0.7230 -0.9861 -0.9524 -1.0346 -0.9341 1.8947 -0.9858 -0.9344 1.8942 -1.0318 -0.9525 0.2794 0.2797 1.9985 1.9494 2.1352 1.9295 2.1357 1.9485 1.9984 1.9464 1.9767 1.9464 1.9573 1.9593 1.9574 1.9593 1.8842 1.9763 1.9707 1.9707 1.9761 1.8846 1.9313 1.9431 1.9257 1.9574 0.8955 1.9313 1.9572 0.8957 1.9263 1.9430 0.6135 0.6135 6.0610 4.9188 6.1064 5.0391 6.1070 4.9223 6.0634 4.9660 6.0981 4.9661 4.8185 4.8160 4.8181 4.8159 4.8072 4.6862 4.7460 4.7464 4.6866 4.8074 5.0250 4.9770 5.0783 4.9461 1.6506 5.0247 4.9466 1.6509 5.0748 4.9773 0.1071 0.1069 3.5578 0.0319 3.3672 0.0304 3.3679 0.0317 3.5565 0.0298 3.6961 0.0298 0.0324 0.0337 0.0324 0.0337 0.0310 0.0337 0.0311 0.0311 0.0338 0.0310 0.0298 0.0323 0.0306 0.0306 10.5593 0.0298 0.0306 10.5592 0.0306 0.0323 0.0000 0.0000 0.0000 0.0000 14.0282 0.0000 14.0282 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 Mo O W O W O Mo O Mo O O O O O O O O O O O O O O O As O O As O O H H 3.176245 -1.046121 2.478895 -0.978885 2.478576 -1.047550 3.176612 -1.204846 3.109171 -1.204347 -0.865164 -0.852036 -0.864956 -0.851925 -0.681795 -0.956672 -1.023609 -1.023932 -0.955639 -0.681299 -1.184674 -1.057567 -1.157640 -1.060949 2.271855 -1.184883 -1.061546 2.271865 -1.156320 -1.057282 0.097717 0.098701 2.331999 -0.822380 1.966555 -0.737722 1.966113 -0.823002 2.332254 -0.930514 2.320140 -0.929081 -0.768972 -0.744559 -0.768469 -0.744176 -0.822698 -0.722225 -0.808803 -0.808719 -0.721483 -0.821449 -0.934391 -0.896773 -0.843026 -0.936964 1.751755 -0.934397 -0.937685 1.751597 -0.843481 -0.895545 0.387199 0.388901 2.538135 -0.899227 2.051547 -0.840129 2.053932 -0.891379 2.523219 -1.023316 2.410712 -1.032445 -0.782688 -0.707572 -0.783808 -0.705362 -0.797064 -0.743155 -0.803319 -0.804891 -0.741008 -0.793307 -0.999507 -0.935857 -0.904747 -0.892635 1.752257 -0.995009 -0.901137 1.758630 -0.913133 -0.932137 0.366476 0.367921 -4.92702653 0.91227850 -3.33996564 6.02189446 -20.22907767 19.90422650 -18.56094305 -5.37538853 -10.33315583 25.60446620 -197.2645 241.3044 -51.9307 -222.1890 -23.4395 -253.5193 Jun13-2024 08:43:45 Nodes: 1 Procs: 1 Jun13-2024 08:43:47 Nodes: 1 Procs: 1 0 Jun13-2024 08:43:50 Nodes: 1 Procs: 1 Jun13-2024 08:43:52 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun13-2024 08:43:54 Nodes: 1 Procs: 1 Jun13-2024 08:43:57 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Jun13-2024 08:43:59 Nodes: 1 Procs: 1 Jun13-2024 08:44:01 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun13-2024 08:44:05 Nodes: 1 Procs: 1 Jun13-2024 08:44:07 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun13-2024 08:44:10 Nodes: 1 Procs: 5 *** (NO TITLE) *** -4 -9.16430837 -9.30809851 -9.31308024 -9.31527738 -9.31559225 -9.31592566 -9.31632638 -9.31640718 -9.31650911 -9.31659187 -9.31661836 -9.31665186 -9.31665844 -9.31666264 GEOMETRY CONVERGED