ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar06-2024 02:07:12 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.32 0.03 0.38 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 Mar06-2024 02:07:12 Nodes: 1 Procs: 1 Mar06-2024 02:07:13 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar06-2024 02:07:13 Hydrogen (TZP) 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 Mar06-2024 02:07:12 Nodes: 1 Procs: 1 Mar06-2024 02:07:13 Nodes: 1 Procs: 1 0 Mar06-2024 02:07:13 Nodes: 1 Procs: 1 Mar06-2024 02:07:13 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar06-2024 02:07:14 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.69 0.01 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 Mar06-2024 02:07:12 Nodes: 1 Procs: 1 Mar06-2024 02:07:13 Nodes: 1 Procs: 1 0 Mar06-2024 02:07:13 Nodes: 1 Procs: 1 Mar06-2024 02:07:13 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Mar06-2024 02:07:14 Nodes: 1 Procs: 1 Mar06-2024 02:07:15 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar06-2024 02:07:15 Hydrogen (TZP) 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 0.02 0.48 1 2 3 1 2 3 1 2.000 0.000 0.000 4.000 0.000 0.000 0.000 -24.020 24.654 804.880 -9.089 9.585 104.336 29.005 S S S P P P D S P P S D P S 1 1 2 2 1 3 3 2.00 4.00 0.00 0.00 0.00 0.00 0.00 -24.0201 -9.0888 9.5852 24.6539 29.0045 104.3364 804.8804 1 O -0.0000 2.0000 4.0000 0.0000 0.0000 Mar06-2024 02:07:12 Nodes: 1 Procs: 1 Mar06-2024 02:07:13 Nodes: 1 Procs: 1 0 Mar06-2024 02:07:13 Nodes: 1 Procs: 1 Mar06-2024 02:07:13 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Mar06-2024 02:07:14 Nodes: 1 Procs: 1 Mar06-2024 02:07:15 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar06-2024 02:07:15 Nodes: 1 Procs: 1 Mar06-2024 02:07:16 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar06-2024 02:07:17 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 997.5294000000007 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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 Mar06-2024 02:07:15 1 1 Molybdenum TZP 3d t21.O ADF 2019 Mar06-2024 02:07:16 1 1 Oxygen TZP 1s t21.As ADF 2019 Mar06-2024 02:07:13 1 1 Arsenic TZP 3p t21.H ADF 2019 Mar06-2024 02:07:13 1 1 Hydrogen TZP 1 1 -9.04842889 0.35090087 0.00100000 F 0.08426487 0.00066667 F 0.35090087 0.08426487 0.27277443 0.01000000 F 0.05671357 0.00666667 F Cartesian 997.5294000000007 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1.013545 Rho 0.3190614E+03 3,-3 10 3 -3 -1.130856 2.374093 -1.495120 Rho 0.3190615E+03 3,-3 11 3 -3 0.991404 -2.821892 2.609655 Rho 0.3194098E+03 3,-3 12 3 -3 2.901715 -1.092070 3.423812 Rho 0.3194123E+03 3,-3 13 3 -3 3.617364 0.102274 -1.486586 Rho 0.3194095E+03 3,-3 14 3 -3 3.028494 -2.471976 -2.060577 Rho 0.3194121E+03 3,-3 15 3 -3 1.129141 2.555154 -3.027160 Rho 0.3188314E+03 3,-3 16 3 -3 -0.966590 1.001395 -4.020391 Rho 0.3194774E+03 3,-3 17 3 -3 -3.030911 3.252619 0.417633 Rho 0.3193882E+03 3,-3 18 3 -3 -3.867506 1.424317 -1.438811 Rho 0.3193884E+03 3,-3 19 3 -3 -2.203954 1.275091 3.699583 Rho 0.3194778E+03 3,-3 20 3 -3 -2.530495 -1.406085 3.028310 Rho 0.3188365E+03 3,-3 21 3 -3 -0.705144 1.739158 1.331292 Rho 0.3190345E+03 3,-3 22 3 -3 1.937850 0.934768 1.899174 Rho 0.3191155E+03 3,-3 23 3 -3 1.079494 0.875118 -0.689671 Rho 0.3189738E+03 3,-3 24 3 -3 1.447572 3.414672 0.619363 Rho 0.3192226E+03 3,-3 25 3 -3 -1.400226 -0.137960 -1.464816 Rho 0.3190348E+03 3,-3 26 3 -3 -2.246411 -2.655992 -0.518848 Rho 0.3192220E+03 3,-3 27 3 -3 -0.473612 -1.036735 1.064773 Rho 0.3189792E+03 3,-3 28 3 -3 0.469375 -2.227521 -1.201174 Rho 0.3191121E+03 3,-3 29 3 -3 0.993863 1.822037 0.778238 Rho 0.4276099E+05 3,-3 30 3 -3 -0.968265 -1.591041 -0.517963 Rho 0.4276099E+05 3,-3 31 3 -3 -3.215317 -1.207101 3.698845 Rho 0.4675034E+00 3,-3 32 3 -3 0.784043 3.064002 -3.789018 Rho 0.4670922E+00 3,-3 33 3 -1 -2.804623 2.557736 0.061320 Rho 0.2223843E+00 |GRAD(Rho)| 0.6265532E-14 GRAD(Rho)x 0.4145718E-15 GRAD(Rho)y 0.5596652E-14 GRAD(Rho)z -0.2786129E-14 Laplacian 0.8159115E+00 (-1/4)Del**2(Rho)) -0.2039779E+00 Diamond 0.2636181E+01 Metallicity 0.6894093E+01 Ellipticity 0.1135478E-01 Gb(Abramov) 0.3703590E+00 Vb(Abramov) -0.5367401E+00 Hb(Abramov) -0.1663811E+00 Ex_ueg -0.9950785E-01 Ec_ueg -0.1322990E-01 Delta_ex -0.9666409E-01 Delta_ec 0.1846518E-01 Delta_et -0.2550625E+00 Pxc 0.7521436E+01 Qxc -0.5234940E+01 3,-1 34 3 +1 0.238096 0.259312 0.622485 Rho 0.9965868E-02 |GRAD(Rho)| 0.3098658E-16 GRAD(Rho)x 0.1881661E-16 GRAD(Rho)y 0.2447316E-16 GRAD(Rho)z -0.2677163E-17 Laplacian 0.3581727E-01 (-1/4)Del**2(Rho)) -0.8954317E-02 Diamond 0.1302904E-02 Metallicity 0.8879310E+00 Ellipticity -0.1959151E+01 Gb(Abramov) 0.7294681E-02 Vb(Abramov) -0.5635045E-02 Hb(Abramov) 0.1659636E-02 Ex_ueg -0.1583939E-02 Ec_ueg -0.3664999E-03 Delta_ex -0.1747352E-02 Delta_ec 0.5905061E-03 Delta_et -0.4124434E-02 Pxc 0.4321800E+01 Qxc -0.2959075E+01 3,+1 35 3 +1 -1.537339 1.107216 -1.219115 Rho 0.2886084E-01 |GRAD(Rho)| 0.5495795E-16 GRAD(Rho)x 0.2726729E-16 GRAD(Rho)y -0.2570453E-16 GRAD(Rho)z -0.4020135E-16 Laplacian 0.1132593E+00 (-1/4)Del**2(Rho)) -0.2831483E-01 Diamond 0.1469925E-01 Metallicity 0.1652168E+01 Ellipticity -0.2168315E+01 Gb(Abramov) 0.2667336E-01 Vb(Abramov) -0.2503190E-01 Hb(Abramov) 0.1641468E-02 Ex_ueg -0.6538283E-02 Ec_ueg -0.1284999E-02 Delta_ex -0.7020075E-02 Delta_ec 0.1384923E-02 Delta_et -0.1272222E-01 Pxc 0.5088162E+01 Qxc -0.5068930E+01 3,+1 36 3 +3 -0.642814 0.530282 0.014544 Rho 0.5705470E-02 |GRAD(Rho)| 0.4047422E-15 GRAD(Rho)x 0.2459564E-16 GRAD(Rho)y -0.3895919E-15 GRAD(Rho)z -0.1069086E-15 Laplacian 0.2254122E-01 (-1/4)Del**2(Rho)) -0.5635304E-02 Diamond 0.2288168E-03 Metallicity 0.5569141E+00 Ellipticity -0.3192831E-01 Gb(Abramov) 0.4279933E-02 Vb(Abramov) -0.2924561E-02 Hb(Abramov) 0.1355371E-02 Ex_ueg -0.7529630E-03 Ec_ueg -0.1773973E-03 Delta_ex -0.8392542E-03 Delta_ec 0.1551323E-03 Delta_et -0.1096999E-02 Pxc 0.4244502E+01 Qxc -0.5409924E+01 3,+3 37 3 +1 -0.307184 1.887747 -0.299928 Rho 0.1090766E-01 |GRAD(Rho)| 0.1813380E-16 GRAD(Rho)x 0.1586366E-16 GRAD(Rho)y -0.5851180E-17 GRAD(Rho)z 0.6553070E-17 Laplacian 0.4086069E-01 (-1/4)Del**2(Rho)) -0.1021517E-01 Diamond 0.1487877E-02 Metallicity 0.9047456E+00 Ellipticity -0.1580296E+01 Gb(Abramov) 0.8350471E-02 Vb(Abramov) -0.6485768E-02 Hb(Abramov) 0.1864702E-02 Ex_ueg -0.1786598E-02 Ec_ueg -0.4093803E-03 Delta_ex -0.1975577E-02 Delta_ec 0.5604409E-03 Delta_et -0.4080762E-02 Pxc 0.4364153E+01 Qxc -0.3525042E+01 3,+1 38 3 +1 0.334504 0.724436 2.102870 Rho 0.1135481E-01 |GRAD(Rho)| 0.9423986E-17 GRAD(Rho)x -0.8772479E-17 GRAD(Rho)y 0.1866943E-17 GRAD(Rho)z 0.2893034E-17 Laplacian 0.4711598E-01 (-1/4)Del**2(Rho)) -0.1177899E-01 Diamond 0.1511479E-02 Metallicity 0.8389663E+00 Ellipticity -0.1287596E+01 Gb(Abramov) 0.9499692E-02 Vb(Abramov) -0.7220391E-02 Hb(Abramov) 0.2279301E-02 Ex_ueg -0.1884913E-02 Ec_ueg -0.4298671E-03 Delta_ex -0.2208253E-02 Delta_ec 0.4789804E-03 Delta_et -0.3648000E-02 Pxc 0.4384874E+01 Qxc -0.4610321E+01 3,+1 39 3 -1 -1.582934 1.736869 0.497766 Rho 0.3663211E-01 |GRAD(Rho)| 0.1184454E-16 GRAD(Rho)x 0.1166693E-16 GRAD(Rho)y -0.6703141E-19 GRAD(Rho)z 0.2042408E-17 Laplacian 0.1424343E+00 (-1/4)Del**2(Rho)) -0.3560856E-01 Diamond 0.4787352E-01 Metallicity 0.1954798E+01 Ellipticity 0.9328174E-01 Gb(Abramov) 0.3534030E-01 Vb(Abramov) -0.3507204E-01 Hb(Abramov) 0.2682644E-03 Ex_ueg -0.8985334E-02 Ec_ueg -0.1690506E-02 Delta_ex -0.1088785E-01 Delta_ec 0.4319712E-02 Delta_et -0.4192294E-01 Pxc 0.5315175E+01 Qxc -0.2520503E+01 3,-1 40 3 +1 -1.802541 1.294498 0.844040 Rho 0.2854713E-01 |GRAD(Rho)| 0.1029914E-14 GRAD(Rho)x -0.7217701E-15 GRAD(Rho)y 0.1059598E-15 GRAD(Rho)z -0.7270094E-15 Laplacian 0.1117912E+00 (-1/4)Del**2(Rho)) -0.2794781E-01 Diamond 0.1411969E-01 Metallicity 0.1643650E+01 Ellipticity -0.2112191E+01 Gb(Abramov) 0.2628794E-01 Vb(Abramov) -0.2462808E-01 Hb(Abramov) 0.1659865E-02 Ex_ueg -0.6443694E-02 Ec_ueg -0.1268913E-02 Delta_ex -0.6892313E-02 Delta_ec 0.1339263E-02 Delta_et -0.1228059E-01 Pxc 0.5078123E+01 Qxc -0.5146347E+01 3,+1 41 3 -1 -1.792071 2.065660 -0.954109 Rho 0.1430214E+00 |GRAD(Rho)| 0.3852502E-16 GRAD(Rho)x 0.2710505E-19 GRAD(Rho)y 0.3821135E-16 GRAD(Rho)z 0.4906015E-17 Laplacian 0.5290713E+00 (-1/4)Del**2(Rho)) -0.1322678E+00 Diamond 0.1022029E+01 Metallicity 0.5094488E+01 Ellipticity 0.5318181E-01 Gb(Abramov) 0.2004847E+00 Vb(Abramov) -0.2687016E+00 Hb(Abramov) -0.6821687E-01 Ex_ueg -0.5523991E-01 Ec_ueg -0.7998289E-02 Delta_ex -0.5625866E-01 Delta_ec 0.1376244E-01 Delta_et -0.1823472E+00 Pxc 0.6906466E+01 Qxc -0.4087839E+01 3,-1 42 3 +1 -1.799003 -0.294421 0.164312 Rho 0.1103750E-01 |GRAD(Rho)| 0.3520841E-17 GRAD(Rho)x -0.1942670E-17 GRAD(Rho)y -0.2770909E-17 GRAD(Rho)z 0.9718115E-18 Laplacian 0.4123901E-01 (-1/4)Del**2(Rho)) -0.1030975E-01 Diamond 0.1535265E-02 Metallicity 0.9143021E+00 Ellipticity -0.1605383E+01 Gb(Abramov) 0.8444206E-02 Vb(Abramov) -0.6578660E-02 Hb(Abramov) 0.1865546E-02 Ex_ueg -0.1815012E-02 Ec_ueg -0.4153211E-03 Delta_ex -0.2002945E-02 Delta_ec 0.5708778E-03 Delta_et -0.4165133E-02 Pxc 0.4370142E+01 Qxc -0.3508535E+01 3,+1 43 3 +1 0.449016 0.224795 1.236268 Rho 0.9719248E-02 |GRAD(Rho)| 0.7588486E-12 GRAD(Rho)x 0.1734229E-12 GRAD(Rho)y 0.6881045E-12 GRAD(Rho)z -0.2688641E-12 Laplacian 0.3422088E-01 (-1/4)Del**2(Rho)) -0.8555220E-02 Diamond 0.9794057E-03 Metallicity 0.8913394E+00 Ellipticity -0.1388985E+01 Gb(Abramov) 0.6974414E-02 Vb(Abramov) -0.5393608E-02 Hb(Abramov) 0.1580806E-02 Ex_ueg -0.1531894E-02 Ec_ueg -0.3553325E-03 Delta_ex -0.1573479E-02 Delta_ec 0.4113472E-03 Delta_et -0.2955715E-02 Pxc 0.4311155E+01 Qxc -0.3825186E+01 3,+1 44 3 -1 -0.271687 -1.890043 -0.847327 Rho 0.1794805E+00 |GRAD(Rho)| 0.2144102E-14 GRAD(Rho)x 0.1870032E-14 GRAD(Rho)y 0.3642919E-15 GRAD(Rho)z -0.9835882E-15 Laplacian 0.4676166E+00 (-1/4)Del**2(Rho)) -0.1169041E+00 Diamond 0.1184002E+01 Metallicity 0.8415607E+01 Ellipticity 0.2251533E-01 Gb(Abramov) 0.2419060E+00 Vb(Abramov) -0.3669078E+00 Hb(Abramov) -0.1250018E+00 Ex_ueg -0.7477243E-01 Ec_ueg -0.1035670E-01 Delta_ex -0.5257608E-01 Delta_ec 0.1145196E-01 Delta_et -0.1561996E+00 Pxc 0.7219712E+01 Qxc -0.4591010E+01 3,-1 45 3 +3 0.331367 0.290163 1.583882 Rho 0.9473193E-02 |GRAD(Rho)| 0.1887679E-15 GRAD(Rho)x -0.7903280E-16 GRAD(Rho)y -0.7028339E-16 GRAD(Rho)z 0.1563566E-15 Laplacian 0.3633136E-01 (-1/4)Del**2(Rho)) -0.9082840E-02 Diamond 0.6124821E-03 Metallicity 0.8044371E+00 Ellipticity -0.6671148E+00 Gb(Abramov) 0.7272989E-02 Vb(Abramov) -0.5463138E-02 Hb(Abramov) 0.1809851E-02 Ex_ueg -0.1480404E-02 Ec_ueg -0.3442165E-03 Delta_ex -0.1504279E-02 Delta_ec 0.1598831E-03 Delta_et -0.1396612E-02 Pxc 0.4300793E+01 Qxc -0.9408620E+01 3,+3 46 3 +1 0.875972 -1.429282 0.251953 Rho 0.9077633E-02 |GRAD(Rho)| 0.1060856E-16 GRAD(Rho)x -0.1034295E-16 GRAD(Rho)y -0.1710535E-18 GRAD(Rho)z 0.2352794E-17 Laplacian 0.3690093E-01 (-1/4)Del**2(Rho)) -0.9225232E-02 Diamond 0.9444509E-03 Metallicity 0.7376725E+00 Ellipticity -0.1303608E+01 Gb(Abramov) 0.7284354E-02 Vb(Abramov) -0.5343477E-02 Hb(Abramov) 0.1940877E-02 Ex_ueg -0.1398563E-02 Ec_ueg -0.3264011E-03 Delta_ex -0.1659343E-02 Delta_ec 0.4304891E-03 Delta_et -0.3054351E-02 Pxc 0.4284798E+01 Qxc -0.3854552E+01 3,+1 47 3 -1 0.530205 -1.117987 1.634482 Rho 0.4424091E-01 |GRAD(Rho)| 0.3956824E-15 GRAD(Rho)x -0.5683888E-16 GRAD(Rho)y 0.1535788E-15 GRAD(Rho)z 0.3602048E-15 Laplacian 0.1781697E+00 (-1/4)Del**2(Rho)) -0.4454243E-01 Diamond 0.7823054E-01 Metallicity 0.2140356E+01 Ellipticity 0.9521974E-02 Gb(Abramov) 0.4558439E-01 Vb(Abramov) -0.4662636E-01 Hb(Abramov) -0.1041968E-02 Ex_ueg -0.1155626E-01 Ec_ueg -0.2099097E-02 Delta_ex -0.1431155E-01 Delta_ec 0.5472380E-02 Delta_et -0.5590329E-01 Pxc 0.5505347E+01 Qxc -0.2615233E+01 3,-1 48 3 +3 0.341826 -0.482897 -1.232740 Rho 0.9597924E-02 |GRAD(Rho)| 0.6272203E-16 GRAD(Rho)x -0.2357203E-17 GRAD(Rho)y -0.6954064E-17 GRAD(Rho)z -0.6229075E-16 Laplacian 0.3716978E-01 (-1/4)Del**2(Rho)) -0.9292445E-02 Diamond 0.6185453E-03 Metallicity 0.8036224E+00 Ellipticity -0.6322453E+00 Gb(Abramov) 0.7439566E-02 Vb(Abramov) -0.5586687E-02 Hb(Abramov) 0.1852879E-02 Ex_ueg -0.1506450E-02 Ec_ueg -0.3498483E-03 Delta_ex -0.1537201E-02 Delta_ec 0.1499710E-03 Delta_et -0.1346361E-02 Pxc 0.4306010E+01 Qxc -0.1024999E+02 3,+3 49 3 +1 0.354687 -0.504173 -0.816689 Rho 0.9953912E-02 |GRAD(Rho)| 0.8087301E-17 GRAD(Rho)x -0.7374216E-17 GRAD(Rho)y 0.1289621E-17 GRAD(Rho)z -0.3059781E-17 Laplacian 0.3502110E-01 (-1/4)Del**2(Rho)) -0.8755274E-02 Diamond 0.1053297E-02 Metallicity 0.9063023E+00 Ellipticity -0.1446218E+01 Gb(Abramov) 0.7159337E-02 Vb(Abramov) -0.5563400E-02 Hb(Abramov) 0.1595937E-02 Ex_ueg -0.1581406E-02 Ec_ueg -0.3659579E-03 Delta_ex -0.1626961E-02 Delta_ec 0.4326935E-03 Delta_et -0.3116576E-02 Pxc 0.4321278E+01 Qxc -0.3760077E+01 3,+1 50 3 +3 0.944448 -0.596500 0.218966 Rho 0.6908815E-02 |GRAD(Rho)| 0.4661629E-17 GRAD(Rho)x 0.2399384E-17 GRAD(Rho)y -0.3988784E-17 GRAD(Rho)z 0.2516893E-18 Laplacian 0.2605266E-01 (-1/4)Del**2(Rho)) -0.6513165E-02 Diamond 0.3466747E-03 Metallicity 0.6628782E+00 Ellipticity -0.9791430E+00 Gb(Abramov) 0.5061682E-02 Vb(Abramov) -0.3610200E-02 Hb(Abramov) 0.1451482E-02 Ex_ueg -0.9718289E-03 Ec_ueg -0.2299596E-03 Delta_ex -0.1023542E-02 Delta_ec 0.1825287E-03 Delta_et -0.1337037E-02 Pxc 0.4226085E+01 Qxc -0.5607569E+01 3,+3 51 3 -1 0.789125 -0.695343 2.812301 Rho 0.1054738E+00 |GRAD(Rho)| 0.1752413E-14 GRAD(Rho)x -0.1622942E-14 GRAD(Rho)y 0.6431691E-15 GRAD(Rho)z -0.1527810E-15 Laplacian 0.3881093E+00 (-1/4)Del**2(Rho)) -0.9702732E-01 Diamond 0.5246924E+00 Metallicity 0.4180548E+01 Ellipticity 0.1683333E-01 Gb(Abramov) 0.1322894E+00 Vb(Abramov) -0.1675516E+00 Hb(Abramov) -0.3526212E-01 Ex_ueg -0.3680535E-01 Ec_ueg -0.5657809E-02 Delta_ex -0.3845487E-01 Delta_ec 0.1097813E-01 Delta_et -0.1381752E+00 Pxc 0.6505230E+01 Qxc -0.3502863E+01 3,-1 52 3 +1 0.965176 -0.549875 0.274149 Rho 0.6909458E-02 |GRAD(Rho)| 0.2156269E-15 GRAD(Rho)x 0.2499492E-16 GRAD(Rho)y -0.1769546E-15 GRAD(Rho)z -0.1206535E-15 Laplacian 0.2609223E-01 (-1/4)Del**2(Rho)) -0.6523059E-02 Diamond 0.3546503E-03 Metallicity 0.6619753E+00 Ellipticity -0.1015206E+01 Gb(Abramov) 0.5068390E-02 Vb(Abramov) -0.3613721E-02 Hb(Abramov) 0.1454669E-02 Ex_ueg -0.9719494E-03 Ec_ueg -0.2299879E-03 Delta_ex -0.1029590E-02 Delta_ec 0.1907815E-03 Delta_et -0.1383747E-02 Pxc 0.4226089E+01 Qxc -0.5396699E+01 3,+1 53 3 +3 1.028468 -0.393281 0.455140 Rho 0.6893474E-02 |GRAD(Rho)| 0.1026509E-16 GRAD(Rho)x -0.3045580E-17 GRAD(Rho)y -0.7292965E-17 GRAD(Rho)z 0.6550510E-17 Laplacian 0.2591969E-01 (-1/4)Del**2(Rho)) -0.6479923E-02 Diamond 0.3344123E-03 Metallicity 0.6638147E+00 Ellipticity -0.9272729E+00 Gb(Abramov) 0.5036860E-02 Vb(Abramov) -0.3593797E-02 Hb(Abramov) 0.1443063E-02 Ex_ueg -0.9689526E-03 Ec_ueg -0.2292852E-03 Delta_ex -0.1011986E-02 Delta_ec 0.1713945E-03 Delta_et -0.1272529E-02 Pxc 0.4225972E+01 Qxc -0.5904428E+01 3,+3 54 3 -1 2.378008 -1.265993 -0.301260 Rho 0.1341929E+00 |GRAD(Rho)| 0.7304927E-14 GRAD(Rho)x 0.4569099E-15 GRAD(Rho)y 0.1005818E-14 GRAD(Rho)z -0.7220908E-14 Laplacian 0.5382471E+00 (-1/4)Del**2(Rho)) -0.1345618E+00 Diamond 0.9546865E+00 Metallicity 0.4503123E+01 Ellipticity 0.2846747E-01 Gb(Abramov) 0.1906992E+00 Vb(Abramov) -0.2468366E+00 Hb(Abramov) -0.5613744E-01 Ex_ueg -0.5074083E-01 Ec_ueg -0.7439443E-02 Delta_ex -0.5625909E-01 Delta_ec 0.1404386E-01 Delta_et -0.1839075E+00 Pxc 0.6820515E+01 Qxc -0.4005956E+01 3,-1 55 3 -1 2.026984 -1.326589 1.387157 Rho 0.1328114E+00 |GRAD(Rho)| 0.1458970E-14 GRAD(Rho)x -0.5240491E-15 GRAD(Rho)y 0.3628520E-16 GRAD(Rho)z 0.1361121E-14 Laplacian 0.5325278E+00 (-1/4)Del**2(Rho)) -0.1331320E+00 Diamond 0.9332316E+00 Metallicity 0.4473662E+01 Ellipticity 0.2751915E-01 Gb(Abramov) 0.1880192E+00 Vb(Abramov) -0.2429064E+00 Hb(Abramov) -0.5488724E-01 Ex_ueg -0.5004556E-01 Ec_ueg -0.7352452E-02 Delta_ex -0.5552635E-01 Delta_ec 0.1393677E-01 Delta_et -0.1822208E+00 Pxc 0.6806649E+01 Qxc -0.3984161E+01 3,-1 56 3 -1 2.284360 -1.141751 2.899218 Rho 0.2243510E+00 |GRAD(Rho)| 0.1686466E-15 GRAD(Rho)x 0.6803369E-16 GRAD(Rho)y 0.5621588E-16 GRAD(Rho)z 0.1437110E-15 Laplacian 0.8234654E+00 (-1/4)Del**2(Rho)) -0.2058664E+00 Diamond 0.2691421E+01 Metallicity 0.6931831E+01 Ellipticity 0.1683004E-01 Gb(Abramov) 0.3750827E+00 Vb(Abramov) -0.5442990E+00 Hb(Abramov) -0.1692163E+00 Ex_ueg -0.1006829E+00 Ec_ueg -0.1336406E-01 Delta_ex -0.9779630E-01 Delta_ec 0.1861521E-01 Delta_et -0.2573614E+00 Pxc 0.7533859E+01 Qxc -0.5253570E+01 3,-1 57 3 -1 1.714488 -0.666382 -2.087172 Rho 0.1020151E+00 |GRAD(Rho)| 0.5206551E-13 GRAD(Rho)x 0.3245404E-13 GRAD(Rho)y -0.2112448E-13 GRAD(Rho)z 0.3480387E-13 Laplacian 0.3764309E+00 (-1/4)Del**2(Rho)) -0.9410773E-01 Diamond 0.4884769E+00 Metallicity 0.4077263E+01 Ellipticity 0.1667160E-01 Gb(Abramov) 0.1266888E+00 Vb(Abramov) -0.1592699E+00 Hb(Abramov) -0.3258109E-01 Ex_ueg -0.3520501E-01 Ec_ueg -0.5447281E-02 Delta_ex -0.3700346E-01 Delta_ec 0.1071515E-01 Delta_et -0.1339634E+00 Pxc 0.6462858E+01 Qxc -0.3453378E+01 3,-1 58 3 -1 1.682829 -0.070072 -0.957265 Rho 0.4518015E-01 |GRAD(Rho)| 0.2084415E-14 GRAD(Rho)x 0.1268159E-14 GRAD(Rho)y -0.1541701E-14 GRAD(Rho)z -0.5997645E-15 Laplacian 0.1818504E+00 (-1/4)Del**2(Rho)) -0.4546260E-01 Diamond 0.8215804E-01 Metallicity 0.2171759E+01 Ellipticity 0.1619275E-01 Gb(Abramov) 0.4676403E-01 Vb(Abramov) -0.4806547E-01 Hb(Abramov) -0.1301437E-02 Ex_ueg -0.1188453E-01 Ec_ueg -0.2150235E-02 Delta_ex -0.1468352E-01 Delta_ec 0.5584539E-02 Delta_et -0.5737060E-01 Pxc 0.5527083E+01 Qxc -0.2629316E+01 3,-1 59 3 +1 1.746028 -0.012589 0.496024 Rho 0.9116181E-02 |GRAD(Rho)| 0.4746780E-14 GRAD(Rho)x 0.2222914E-14 GRAD(Rho)y -0.8581220E-15 GRAD(Rho)z 0.4105387E-14 Laplacian 0.3707017E-01 (-1/4)Del**2(Rho)) -0.9267542E-02 Diamond 0.9499845E-03 Metallicity 0.7395091E+00 Ellipticity -0.1300725E+01 Gb(Abramov) 0.7320600E-02 Vb(Abramov) -0.5373658E-02 Hb(Abramov) 0.1946942E-02 Ex_ueg -0.1406487E-02 Ec_ueg -0.3281342E-03 Delta_ex -0.1667007E-02 Delta_ec 0.4292530E-03 Delta_et -0.3051798E-02 Pxc 0.4286315E+01 Qxc -0.3883507E+01 3,+1 60 3 -1 -2.683618 1.058606 0.375183 Rho 0.1406574E+00 |GRAD(Rho)| 0.1562815E-11 GRAD(Rho)x 0.2087647E-12 GRAD(Rho)y 0.1079046E-11 GRAD(Rho)z -0.1111067E-11 Laplacian 0.5214790E+00 (-1/4)Del**2(Rho)) -0.1303698E+00 Diamond 0.9870172E+00 Metallicity 0.5027058E+01 Ellipticity 0.5127415E-01 Gb(Abramov) 0.1961426E+00 Vb(Abramov) -0.2619154E+00 Hb(Abramov) -0.6577281E-01 Ex_ueg -0.5402588E-01 Ec_ueg -0.7848161E-02 Delta_ex -0.5522283E-01 Delta_ec 0.1361269E-01 Delta_et -0.1798929E+00 Pxc 0.6883889E+01 Qxc -0.4056717E+01 3,-1 61 3 -1 -3.251988 1.580232 -0.931278 Rho 0.2225251E+00 |GRAD(Rho)| 0.3478221E-10 GRAD(Rho)x -0.2629165E-10 GRAD(Rho)y -0.6744428E-11 GRAD(Rho)z -0.2175004E-10 Laplacian 0.8154492E+00 (-1/4)Del**2(Rho)) -0.2038623E+00 Diamond 0.2638074E+01 Metallicity 0.6905280E+01 Ellipticity 0.1104017E-01 Gb(Abramov) 0.3705293E+00 Vb(Abramov) -0.5371962E+00 Hb(Abramov) -0.1666670E+00 Ex_ueg -0.9959185E-01 Ec_ueg -0.1323950E-01 Delta_ex -0.9663328E-01 Delta_ec 0.1846589E-01 Delta_et -0.2551392E+00 Pxc 0.7522329E+01 Qxc -0.5233069E+01 3,-1 62 3 -1 -2.084952 -0.627262 2.788440 Rho 0.1334081E+00 |GRAD(Rho)| 0.1227802E-15 GRAD(Rho)x 0.3584643E-16 GRAD(Rho)y 0.1047746E-15 GRAD(Rho)z 0.5303104E-16 Laplacian 0.4974553E+00 (-1/4)Del**2(Rho)) -0.1243638E+00 Diamond 0.8944043E+00 Metallicity 0.4824984E+01 Ellipticity 0.1389093E+00 Gb(Abramov) 0.1829181E+00 Vb(Abramov) -0.2414724E+00 Hb(Abramov) -0.5855431E-01 Ex_ueg -0.5034556E-01 Ec_ueg -0.7390009E-02 Delta_ex -0.5213440E-01 Delta_ec 0.1337768E-01 Delta_et -0.1757571E+00 Pxc 0.6812652E+01 Qxc -0.3897119E+01 3,-1 63 3 -1 -1.944178 0.776906 -0.898950 Rho 0.3743283E-01 |GRAD(Rho)| 0.4294182E-16 GRAD(Rho)x 0.2626289E-16 GRAD(Rho)y -0.2481341E-16 GRAD(Rho)z -0.2320680E-16 Laplacian 0.1458837E+00 (-1/4)Del**2(Rho)) -0.3647092E-01 Diamond 0.5052921E-01 Metallicity 0.1978613E+01 Ellipticity 0.8818955E-01 Gb(Abramov) 0.3634092E-01 Vb(Abramov) -0.3621092E-01 Hb(Abramov) 0.1299988E-03 Ex_ueg -0.9248159E-02 Ec_ueg -0.1733001E-02 Delta_ex -0.1121298E-01 Delta_ec 0.4427561E-02 Delta_et -0.4322441E-01 Pxc 0.5336499E+01 Qxc -0.2532541E+01 3,-1 64 3 -1 -2.216321 0.331975 1.706473 Rho 0.1239535E+00 |GRAD(Rho)| 0.2148301E-14 GRAD(Rho)x -0.1769282E-14 GRAD(Rho)y 0.1201753E-14 GRAD(Rho)z 0.2015600E-15 Laplacian 0.4717721E+00 (-1/4)Del**2(Rho)) -0.1179430E+00 Diamond 0.7628643E+00 Metallicity 0.4501034E+01 Ellipticity 0.4788312E-01 Gb(Abramov) 0.1671063E+00 Vb(Abramov) -0.2162695E+00 Hb(Abramov) -0.4916325E-01 Ex_ueg -0.4564538E-01 Ec_ueg -0.6797662E-02 Delta_ex -0.4840583E-01 Delta_ec 0.1259501E-01 Delta_et -0.1628935E+00 Pxc 0.6714864E+01 Qxc -0.3843255E+01 3,-1 65 3 -1 -1.900169 0.776745 3.140422 Rho 0.2282008E+00 |GRAD(Rho)| 0.9380112E-12 GRAD(Rho)x 0.3481899E-12 GRAD(Rho)y -0.5930528E-12 GRAD(Rho)z -0.6379005E-12 Laplacian 0.8999112E+00 (-1/4)Del**2(Rho)) -0.2249778E+00 Diamond 0.2964417E+01 Metallicity 0.6525426E+01 Ellipticity 0.5995706E-02 Gb(Abramov) 0.3946645E+00 Vb(Abramov) -0.5643513E+00 Hb(Abramov) -0.1696867E+00 Ex_ueg -0.1029931E+00 Ec_ueg -0.1362728E-01 Delta_ex -0.1071331E+00 Delta_ec 0.1986084E-01 Delta_et -0.2732399E+00 Pxc 0.7557857E+01 Qxc -0.5394187E+01 3,-1 66 3 +1 0.098130 -0.748489 -1.769281 Rho 0.1132484E-01 |GRAD(Rho)| 0.2095480E-16 GRAD(Rho)x -0.1460784E-16 GRAD(Rho)y -0.9266296E-17 GRAD(Rho)z 0.1182583E-16 Laplacian 0.4700624E-01 (-1/4)Del**2(Rho)) -0.1175156E-01 Diamond 0.1496647E-02 Metallicity 0.8372288E+00 Ellipticity -0.1282737E+01 Gb(Abramov) 0.9474164E-02 Vb(Abramov) -0.7196768E-02 Hb(Abramov) 0.2277396E-02 Ex_ueg -0.1878283E-02 Ec_ueg -0.4284914E-03 Delta_ex -0.2199708E-02 Delta_ec 0.4746115E-03 Delta_et -0.3615866E-02 Pxc 0.4383477E+01 Qxc -0.4634755E+01 3,+1 67 3 -1 0.548779 1.863992 -2.814954 Rho 0.1343275E+00 |GRAD(Rho)| 0.1174663E-12 GRAD(Rho)x -0.8150016E-13 GRAD(Rho)y -0.8338489E-13 GRAD(Rho)z -0.1424864E-13 Laplacian 0.5000578E+00 (-1/4)Del**2(Rho)) -0.1250144E+00 Diamond 0.9071907E+00 Metallicity 0.4855136E+01 Ellipticity 0.1306966E+00 Gb(Abramov) 0.1845033E+00 Vb(Abramov) -0.2439922E+00 Hb(Abramov) -0.5948886E-01 Ex_ueg -0.5080874E-01 Ec_ueg -0.7447930E-02 Delta_ex -0.5250137E-01 Delta_ec 0.1343928E-01 Delta_et -0.1767913E+00 Pxc 0.6821860E+01 Qxc -0.3906561E+01 3,-1 68 3 -1 0.178320 1.770441 1.045317 Rho 0.1510213E+00 |GRAD(Rho)| 0.1453659E-12 GRAD(Rho)x 0.9015705E-13 GRAD(Rho)y 0.1101088E-12 GRAD(Rho)z -0.2964816E-13 Laplacian 0.3495027E+00 (-1/4)Del**2(Rho)) -0.8737567E-01 Diamond 0.7260806E+00 Metallicity 0.8444219E+01 Ellipticity 0.1817793E-01 Gb(Abramov) 0.1812203E+00 Vb(Abramov) -0.2750650E+00 Hb(Abramov) -0.9384465E-01 Ex_ueg -0.5939764E-01 Ec_ueg -0.8508922E-02 Delta_ex -0.3771461E-01 Delta_ec 0.9064549E-02 Delta_et -0.1212739E+00 Pxc 0.6980631E+01 Qxc -0.4160671E+01 3,-1 69 3 -1 1.443465 1.387881 1.318431 Rho 0.1799700E+00 |GRAD(Rho)| 0.6061219E-13 GRAD(Rho)x -0.3085379E-13 GRAD(Rho)y 0.3348710E-13 GRAD(Rho)z -0.4000619E-13 Laplacian 0.4690199E+00 (-1/4)Del**2(Rho)) -0.1172550E+00 Diamond 0.1190350E+01 Metallicity 0.8428602E+01 Ellipticity 0.2354912E-01 Gb(Abramov) 0.2428859E+00 Vb(Abramov) -0.3685168E+00 Hb(Abramov) -0.1256309E+00 Ex_ueg -0.7504446E-01 Ec_ueg -0.1038890E-01 Delta_ex -0.5276138E-01 Delta_ec 0.1146286E-01 Delta_et -0.1563493E+00 Pxc 0.7223522E+01 Qxc -0.4602812E+01 3,-1 70 3 -1 1.028781 1.367350 0.070910 Rho 0.1647561E+00 |GRAD(Rho)| 0.7543436E-12 GRAD(Rho)x -0.2472436E-13 GRAD(Rho)y 0.4001452E-12 GRAD(Rho)z 0.6389889E-12 Laplacian 0.4112902E+00 (-1/4)Del**2(Rho)) -0.1028226E+00 Diamond 0.9522634E+00 Metallicity 0.8295970E+01 Ellipticity 0.2624844E-01 Gb(Abramov) 0.2107172E+00 Vb(Abramov) -0.3186118E+00 Hb(Abramov) -0.1078946E+00 Ex_ueg -0.6670734E-01 Ec_ueg -0.9394711E-02 Delta_ex -0.4537593E-01 Delta_ec 0.1049543E-01 Delta_et -0.1422421E+00 Pxc 0.7100520E+01 Qxc -0.4323401E+01 3,-1 71 3 -1 0.279656 -0.072074 0.174922 Rho 0.1074554E-01 |GRAD(Rho)| 0.4914520E-14 GRAD(Rho)x 0.3023434E-14 GRAD(Rho)y 0.3693874E-14 GRAD(Rho)z 0.1169040E-14 Laplacian 0.3898683E-01 (-1/4)Del**2(Rho)) -0.9746707E-02 Diamond 0.2430909E-02 Metallicity 0.9248596E+00 Ellipticity 0.1187930E+01 Gb(Abramov) 0.8000194E-02 Vb(Abramov) -0.6253681E-02 Hb(Abramov) 0.1746513E-02 Ex_ueg -0.1751282E-02 Ec_ueg -0.4019730E-03 Delta_ex -0.2225891E-02 Delta_ec 0.1156456E-02 Delta_et -0.7911883E-02 Pxc 0.4356716E+01 Qxc -0.1924752E+01 3,-1 72 3 +1 1.371877 0.032240 -1.564448 Rho 0.2983835E-01 |GRAD(Rho)| 0.4787148E-13 GRAD(Rho)x 0.2410804E-13 GRAD(Rho)y -0.4011852E-13 GRAD(Rho)z -0.1004913E-13 Laplacian 0.1214542E+00 (-1/4)Del**2(Rho)) -0.3036356E-01 Diamond 0.1609913E-01 Metallicity 0.1628640E+01 Ellipticity -0.2001317E+01 Gb(Abramov) 0.2848426E-01 Vb(Abramov) -0.2660496E-01 Hb(Abramov) 0.1879300E-02 Ex_ueg -0.6835204E-02 Ec_ueg -0.1335272E-02 Delta_ex -0.7563724E-02 Delta_ec 0.1422359E-02 Delta_et -0.1316219E-01 Pxc 0.5118959E+01 Qxc -0.5317730E+01 3,+1 73 3 -1 -1.084829 0.985221 1.884633 Rho 0.9088425E-01 |GRAD(Rho)| 0.2449797E-15 GRAD(Rho)x 0.7605678E-16 GRAD(Rho)y 0.1936995E-15 GRAD(Rho)z -0.1292708E-15 Laplacian 0.3451144E+00 (-1/4)Del**2(Rho)) -0.8627861E-01 Diamond 0.3795384E+00 Metallicity 0.3668296E+01 Ellipticity 0.1975259E-01 Gb(Abramov) 0.1102683E+00 Vb(Abramov) -0.1342580E+00 Hb(Abramov) -0.2398971E-01 Ex_ueg -0.3017889E-01 Ec_ueg -0.4776244E-02 Delta_ex -0.3284036E-01 Delta_ec 0.9724870E-02 Delta_et -0.1183625E+00 Pxc 0.6318540E+01 Qxc -0.3376946E+01 3,-1 74 3 -1 0.524622 0.993902 -1.567888 Rho 0.7409304E-01 |GRAD(Rho)| 0.1738204E-15 GRAD(Rho)x 0.1334255E-15 GRAD(Rho)y -0.1756122E-16 GRAD(Rho)z 0.1100126E-15 Laplacian 0.3106882E+00 (-1/4)Del**2(Rho)) -0.7767204E-01 Diamond 0.2672528E+00 Metallicity 0.2899017E+01 Ellipticity 0.5043629E-01 Gb(Abramov) 0.8931012E-01 Vb(Abramov) -0.1009482E+00 Hb(Abramov) -0.1163808E-01 Ex_ueg -0.2298379E-01 Ec_ueg -0.3784600E-02 Delta_ex -0.2823489E-01 Delta_ec 0.9156956E-02 Delta_et -0.1065784E+00 Pxc 0.6072977E+01 Qxc -0.3083436E+01 3,-1 75 3 -1 -0.625590 1.741672 -1.981146 Rho 0.1211732E+00 |GRAD(Rho)| 0.7984782E-13 GRAD(Rho)x 0.4529414E-13 GRAD(Rho)y -0.3765877E-13 GRAD(Rho)z -0.5390669E-13 Laplacian 0.4605844E+00 (-1/4)Del**2(Rho)) -0.1151461E+00 Diamond 0.7245419E+00 Metallicity 0.4439306E+01 Ellipticity 0.4576519E-01 Gb(Abramov) 0.1619589E+00 Vb(Abramov) -0.2087716E+00 Hb(Abramov) -0.4681277E-01 Ex_ueg -0.4428541E-01 Ec_ueg -0.6624621E-02 Delta_ex -0.4699992E-01 Delta_ec 0.1235729E-01 Delta_et -0.1591887E+00 Pxc 0.6684972E+01 Qxc -0.3803415E+01 3,-1 76 3 -1 1.213383 2.596802 0.699812 Rho 0.2007124E+00 |GRAD(Rho)| 0.4725757E-12 GRAD(Rho)x -0.1469987E-12 GRAD(Rho)y -0.4448317E-12 GRAD(Rho)z 0.6199988E-13 Laplacian 0.5503883E+00 (-1/4)Del**2(Rho)) -0.1375971E+00 Diamond 0.1543158E+01 Metallicity 0.8614585E+01 Ellipticity 0.2584224E-02 Gb(Abramov) 0.2892883E+00 Vb(Abramov) -0.4409796E+00 Hb(Abramov) -0.1516913E+00 Ex_ueg -0.8679287E-01 Ec_ueg -0.1176570E-01 Delta_ex -0.6331430E-01 Delta_ec 0.1247086E-01 Delta_et -0.1698680E+00 Pxc 0.7376767E+01 Qxc -0.5076979E+01 3,-1 77 3 -1 3.012579 -0.440112 -1.400686 Rho 0.2186385E+00 |GRAD(Rho)| 0.6006915E-15 GRAD(Rho)x -0.4303198E-15 GRAD(Rho)y -0.4022390E-15 GRAD(Rho)z 0.1177240E-15 Laplacian 0.8418385E+00 (-1/4)Del**2(Rho)) -0.2104596E+00 Diamond 0.2633949E+01 Metallicity 0.6495246E+01 Ellipticity 0.2041925E-01 Gb(Abramov) 0.3681376E+00 Vb(Abramov) -0.5258155E+00 Hb(Abramov) -0.1576780E+00 Ex_ueg -0.9727936E-01 Ec_ueg -0.1297497E-01 Delta_ex -0.9911189E-01 Delta_ec 0.1881091E-01 Delta_et -0.2582844E+00 Pxc 0.7497463E+01 Qxc -0.5268851E+01 3,-1 78 3 -1 -0.733695 -1.318608 0.242789 Rho 0.1650202E+00 |GRAD(Rho)| 0.8754794E-12 GRAD(Rho)x -0.2554927E-12 GRAD(Rho)y -0.2471738E-12 GRAD(Rho)z -0.8000579E-12 Laplacian 0.4113584E+00 (-1/4)Del**2(Rho)) -0.1028396E+00 Diamond 0.9544969E+00 Metallicity 0.8316769E+01 Ellipticity 0.2578523E-01 Gb(Abramov) 0.2111086E+00 Vb(Abramov) -0.3193776E+00 Hb(Abramov) -0.1082690E+00 Ex_ueg -0.6684997E-01 Ec_ueg -0.9411857E-02 Delta_ex -0.4540357E-01 Delta_ec 0.1049671E-01 Delta_et -0.1422988E+00 Pxc 0.7102740E+01 Qxc -0.4325505E+01 3,-1 79 3 -1 -1.164687 -0.888490 -0.971731 Rho 0.1515322E+00 |GRAD(Rho)| 0.7223413E-13 GRAD(Rho)x 0.1485184E-13 GRAD(Rho)y -0.5989653E-13 GRAD(Rho)z 0.3754462E-13 Laplacian 0.3508066E+00 (-1/4)Del**2(Rho)) -0.8770166E-01 Diamond 0.7318508E+00 Metallicity 0.8460322E+01 Ellipticity 0.1920885E-01 Gb(Abramov) 0.1821318E+00 Vb(Abramov) -0.2765620E+00 Hb(Abramov) -0.9443016E-01 Ex_ueg -0.5966573E-01 Ec_ueg -0.8541669E-02 Delta_ex -0.3788761E-01 Delta_ec 0.9092537E-02 Delta_et -0.1217113E+00 Pxc 0.6985254E+01 Qxc -0.4166891E+01 3,-1 80 3 -1 -1.012680 -0.442778 1.733816 Rho 0.7446701E-01 |GRAD(Rho)| 0.4206229E-14 GRAD(Rho)x -0.3611333E-15 GRAD(Rho)y -0.4145202E-14 GRAD(Rho)z 0.6158285E-15 Laplacian 0.3124375E+00 (-1/4)Del**2(Rho)) -0.7810937E-01 Diamond 0.2706550E+00 Metallicity 0.2907077E+01 Ellipticity 0.5023732E-01 Gb(Abramov) 0.8991791E-01 Vb(Abramov) -0.1017264E+00 Hb(Abramov) -0.1180853E-01 Ex_ueg -0.2313859E-01 Ec_ueg -0.3806389E-02 Delta_ex -0.2843225E-01 Delta_ec 0.9210454E-02 Delta_et -0.1073333E+00 Pxc 0.6078883E+01 Qxc -0.3086954E+01 3,-1 81 3 -1 0.600474 0.338243 -2.676042 Rho 0.1590955E+00 |GRAD(Rho)| 0.2913558E-14 GRAD(Rho)x -0.1985215E-14 GRAD(Rho)y 0.2117826E-14 GRAD(Rho)z -0.2501085E-15 Laplacian 0.6336334E+00 (-1/4)Del**2(Rho)) -0.1584084E+00 Diamond 0.1362164E+01 Metallicity 0.5080090E+01 Ellipticity 0.1125858E+00 Gb(Abramov) 0.2397270E+00 Vb(Abramov) -0.3210457E+00 Hb(Abramov) -0.8131866E-01 Ex_ueg -0.6366911E-01 Ec_ueg -0.9028274E-02 Delta_ex -0.6889495E-01 Delta_ec 0.1557877E-01 Delta_et -0.2083669E+00 Pxc 0.7052191E+01 Qxc -0.4422362E+01 3,-1 82 3 -1 1.731217 -0.086735 2.061213 Rho 0.7215769E-01 |GRAD(Rho)| 0.2146680E-15 GRAD(Rho)x -0.2569326E-16 GRAD(Rho)y -0.2087191E-15 GRAD(Rho)z 0.4311101E-16 Laplacian 0.2882640E+00 (-1/4)Del**2(Rho)) -0.7206601E-01 Diamond 0.2373352E+00 Metallicity 0.2989696E+01 Ellipticity 0.1885154E-01 Gb(Abramov) 0.8395325E-01 Vb(Abramov) -0.9584049E-01 Hb(Abramov) -0.1188724E-01 Ex_ueg -0.2218683E-01 Ec_ueg -0.3672071E-02 Delta_ex -0.2596882E-01 Delta_ec 0.8409953E-02 Delta_et -0.9719812E-01 Pxc 0.6042047E+01 Qxc -0.3087867E+01 3,-1 83 3 -1 -0.678055 -0.037513 2.911362 Rho 0.1556373E+00 |GRAD(Rho)| 0.3842255E-15 GRAD(Rho)x 0.3374037E-15 GRAD(Rho)y -0.3690353E-16 GRAD(Rho)z 0.1800724E-15 Laplacian 0.6191284E+00 (-1/4)Del**2(Rho)) -0.1547821E+00 Diamond 0.1297142E+01 Metallicity 0.5012128E+01 Ellipticity 0.1099999E+00 Gb(Abramov) 0.2324860E+00 Vb(Abramov) -0.3101899E+00 Hb(Abramov) -0.7770390E-01 Ex_ueg -0.6183060E-01 Ec_ueg -0.8805356E-02 Delta_ex -0.6695953E-01 Delta_ec 0.1532139E-01 Delta_et -0.2043914E+00 Pxc 0.7021931E+01 Qxc -0.4370330E+01 3,-1 84 3 -1 -0.729189 0.428889 -1.968048 Rho 0.8979096E-01 |GRAD(Rho)| 0.2915765E-13 GRAD(Rho)x 0.1634034E-13 GRAD(Rho)y 0.1706611E-13 GRAD(Rho)z -0.1708538E-13 Laplacian 0.3400248E+00 (-1/4)Del**2(Rho)) -0.8500619E-01 Diamond 0.3682595E+00 Metallicity 0.3648858E+01 Ellipticity 0.1827743E-01 Gb(Abramov) 0.1083667E+00 Vb(Abramov) -0.1317272E+00 Hb(Abramov) -0.2336052E-01 Ex_ueg -0.2969581E-01 Ec_ueg -0.4710892E-02 Delta_ex -0.3226103E-01 Delta_ec 0.9597537E-02 Delta_et -0.1165084E+00 Pxc 0.6303649E+01 Qxc -0.3361386E+01 3,-1 85 3 -1 -0.541319 1.034902 -3.333863 Rho 0.2282182E+00 |GRAD(Rho)| 0.6992737E-15 GRAD(Rho)x -0.5296328E-16 GRAD(Rho)y 0.4529932E-17 GRAD(Rho)z -0.6972504E-15 Laplacian 0.8979938E+00 (-1/4)Del**2(Rho)) -0.2244985E+00 Diamond 0.2958894E+01 Metallicity 0.6540191E+01 Ellipticity 0.5430571E-02 Gb(Abramov) 0.3943761E+00 Vb(Abramov) -0.5642537E+00 Hb(Abramov) -0.1698776E+00 Ex_ueg -0.1030036E+00 Ec_ueg -0.1362848E-01 Delta_ex -0.1069099E+00 Delta_ec 0.1982339E-01 Delta_et -0.2727478E+00 Pxc 0.7557965E+01 Qxc -0.5393122E+01 3,-1 86 3 -1 1.337410 -1.638839 -1.231534 Rho 0.7385306E-01 |GRAD(Rho)| 0.5400145E-16 GRAD(Rho)x 0.1740653E-16 GRAD(Rho)y 0.4967933E-16 GRAD(Rho)z 0.1204714E-16 Laplacian 0.2960133E+00 (-1/4)Del**2(Rho)) -0.7400333E-01 Diamond 0.2510563E+00 Metallicity 0.3026329E+01 Ellipticity 0.1982067E-01 Gb(Abramov) 0.8666195E-01 Vb(Abramov) -0.9932058E-01 Hb(Abramov) -0.1265862E-01 Ex_ueg -0.2288459E-01 Ec_ueg -0.3770626E-02 Delta_ex -0.2681582E-01 Delta_ec 0.8612479E-02 Delta_et -0.1000836E+00 Pxc 0.6069175E+01 Qxc -0.3113600E+01 3,-1 87 3 -1 1.260272 -2.064824 2.462597 Rho 0.2188138E+00 |GRAD(Rho)| 0.3218769E-10 GRAD(Rho)x -0.1091408E-10 GRAD(Rho)y -0.2973234E-10 GRAD(Rho)z 0.5737433E-11 Laplacian 0.8428520E+00 (-1/4)Del**2(Rho)) -0.2107130E+00 Diamond 0.2640023E+01 Metallicity 0.6496106E+01 Ellipticity 0.2021350E-01 Gb(Abramov) 0.3686110E+00 Vb(Abramov) -0.5265090E+00 Hb(Abramov) -0.1578980E+00 Ex_ueg -0.9738335E-01 Ec_ueg -0.1298688E-01 Delta_ex -0.9925399E-01 Delta_ec 0.1883310E-01 Delta_et -0.2586152E+00 Pxc 0.7498594E+01 Qxc -0.5270188E+01 3,-1 88 3 +1 0.100286 -0.240014 -0.283508 Rho 0.1011033E-01 |GRAD(Rho)| 0.2001461E-16 GRAD(Rho)x -0.5772371E-17 GRAD(Rho)y -0.1742254E-16 GRAD(Rho)z 0.7982448E-17 Laplacian 0.3616455E-01 (-1/4)Del**2(Rho)) -0.9041138E-02 Diamond 0.1362341E-02 Metallicity 0.9007532E+00 Ellipticity -0.2087090E+01 Gb(Abramov) 0.7384731E-02 Vb(Abramov) -0.5728324E-02 Hb(Abramov) 0.1656407E-02 Ex_ueg -0.1614627E-02 Ec_ueg -0.3730535E-03 Delta_ex -0.1778177E-02 Delta_ec 0.6096853E-03 Delta_et -0.4265843E-02 Pxc 0.4328139E+01 Qxc -0.2916550E+01 3,+1 89 3 -1 -1.590744 -2.107863 -0.517669 Rho 0.2006946E+00 |GRAD(Rho)| 0.1393972E-15 GRAD(Rho)x -0.4510281E-16 GRAD(Rho)y -0.1318390E-15 GRAD(Rho)z 0.3974279E-17 Laplacian 0.5503041E+00 (-1/4)Del**2(Rho)) -0.1375760E+00 Diamond 0.1542682E+01 Metallicity 0.8614628E+01 Ellipticity 0.2177815E-02 Gb(Abramov) 0.2892450E+00 Vb(Abramov) -0.4409141E+00 Hb(Abramov) -0.1516690E+00 Ex_ueg -0.8678259E-01 Ec_ueg -0.1176451E-01 Delta_ex -0.6330266E-01 Delta_ec 0.1246836E-01 Delta_et -0.1698297E+00 Pxc 0.7376642E+01 Qxc -0.5077063E+01 3,-1 90 3 -1 -3.058074 -1.248770 3.545686 Rho 0.3371482E+00 |GRAD(Rho)| 0.4106159E-15 GRAD(Rho)x 0.1911016E-15 GRAD(Rho)y -0.3083998E-15 GRAD(Rho)z -0.1922892E-15 Laplacian -0.1723270E+01 (-1/4)Del**2(Rho)) 0.4308176E+00 Diamond 0.6303034E+01 Metallicity -0.6530722E+01 Ellipticity 0.2796511E-02 Gb(Abramov) 0.1817133E+00 Vb(Abramov) -0.7942442E+00 Hb(Abramov) -0.6125309E+00 Ex_ueg -0.1733057E+00 Ec_ueg -0.2141432E-01 Delta_ex 0.1755237E+00 Delta_ec 0.5947288E-01 Delta_et -0.1444748E+01 Pxc 0.8092984E+01 Qxc 0.2951323E+01 3,-1 91 3 +1 0.168888 -0.783962 2.104807 Rho 0.2981805E-01 |GRAD(Rho)| 0.3717131E-16 GRAD(Rho)x 0.1074008E-16 GRAD(Rho)y 0.1016754E-16 GRAD(Rho)z 0.3410246E-16 Laplacian 0.1214870E+00 (-1/4)Del**2(Rho)) -0.3037174E-01 Diamond 0.1619750E-01 Metallicity 0.1626355E+01 Ellipticity -0.2020616E+01 Gb(Abramov) 0.2848037E-01 Vb(Abramov) -0.2658900E-01 Hb(Abramov) 0.1891373E-02 Ex_ueg -0.6829004E-02 Ec_ueg -0.1334226E-02 Delta_ex -0.7573688E-02 Delta_ec 0.1439492E-02 Delta_et -0.1331667E-01 Pxc 0.5118327E+01 Qxc -0.5261362E+01 3,+1 92 3 -1 2.700835 -1.818467 -1.707708 Rho 0.2242612E+00 |GRAD(Rho)| 0.4679817E-14 GRAD(Rho)x -0.1756516E-14 GRAD(Rho)y 0.3874071E-14 GRAD(Rho)z 0.1951130E-14 Laplacian 0.8241964E+00 (-1/4)Del**2(Rho)) -0.2060491E+00 Diamond 0.2691507E+01 Metallicity 0.6921061E+01 Ellipticity 0.1696303E-01 Gb(Abramov) 0.3750458E+00 Vb(Abramov) -0.5440425E+00 Hb(Abramov) -0.1689967E+00 Ex_ueg -0.1006292E+00 Ec_ueg -0.1335792E-01 Delta_ex -0.9786710E-01 Delta_ec 0.1862340E-01 Delta_et -0.2574270E+00 Pxc 0.7533294E+01 Qxc -0.5255059E+01 3,-1 93 3 -1 0.859752 2.945552 -3.615377 Rho 0.3368272E+00 |GRAD(Rho)| 0.1790728E-11 GRAD(Rho)x 0.7810498E-12 GRAD(Rho)y -0.7200419E-12 GRAD(Rho)z 0.1441599E-11 Laplacian -0.1721934E+01 (-1/4)Del**2(Rho)) 0.4304836E+00 Diamond 0.6294561E+01 Metallicity -0.6525422E+01 Ellipticity 0.2942587E-02 Gb(Abramov) 0.1811921E+00 Vb(Abramov) -0.7928678E+00 Hb(Abramov) -0.6116757E+00 Ex_ueg -0.1730858E+00 Ec_ueg -0.2139041E-01 Delta_ex 0.1753102E+00 Delta_ec 0.5944821E-01 Delta_et -0.1443504E+01 Pxc 0.8091747E+01 Qxc 0.2948957E+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 81 75 67 85 74 84 57 54 77 92 58 86 55 51 87 56 82 47 83 64 65 62 73 80 60 41 33 61 39 63 93 90 68 69 70 71 76 79 89 78 44 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 1.875375 1.990145 1.951997 1.733871 2.186033 2.113931 2.060421 1.933987 1.752056 1.742577 2.389871 2.192152 1.938112 2.047203 1.751692 1.742451 2.202281 2.398294 1.884349 1.980708 1.733827 1.955062 2.108819 2.183993 1.928833 1.922331 1.745834 1.745630 2.492428 2.482810 0.979003 0.978873 1.788676 1.713143 1.748927 3.024135 1.663604 1.787335 1.663664 1.748425 1.714261 1.876199 1.991020 1.953086 1.733894 2.187898 2.115874 2.060928 1.934606 1.752150 1.742597 2.391908 2.194966 1.938721 2.047715 1.751771 1.742482 2.205151 2.400402 1.885181 1.981608 1.733840 1.956057 2.110766 2.185816 1.929449 1.922939 1.745860 1.745665 2.493836 2.484247 0.979182 0.979053 1.788962 1.713267 1.749027 3.026708 1.663618 1.787573 1.663674 1.748526 1.714393 24 23 23 22 25 25 25 25 21 21 27 25 23 25 21 25 25 27 23 26 21 23 29 25 23 23 21 22 29 29 17 18 23 21 21 33 22 21 21 21 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 Mo O Mo O Mo 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 -0.8848 2.1858 -0.9418 2.1843 -0.8873 2.3817 -0.9456 2.2236 -0.9457 -0.7288 -0.7307 -0.7284 -0.7306 -0.7288 -0.7046 -0.7556 -0.7559 -0.7049 -0.7290 -0.9845 -0.9448 -1.0305 -0.9410 1.8963 -0.9852 -0.9413 1.8970 -1.0279 -0.9451 0.2754 0.2760 1.9782 1.9506 2.0095 1.9375 2.0095 1.9497 1.9781 1.9463 1.9775 1.9462 1.9684 1.9704 1.9684 1.9704 1.8838 1.9745 1.9696 1.9697 1.9743 1.8844 1.9319 1.9446 1.9286 1.9566 0.8845 1.9319 1.9564 0.8846 1.9292 1.9443 0.6164 0.6161 6.0670 4.9041 6.1149 4.9782 6.1162 4.9077 6.0697 4.9696 6.1014 4.9698 4.7303 4.7289 4.7300 4.7288 4.8140 4.6968 4.7552 4.7554 4.6973 4.8136 5.0229 4.9691 5.0716 4.9542 1.6588 5.0235 4.9547 1.6584 5.0684 4.9696 0.1083 0.1079 3.5721 0.0301 3.6898 0.0260 3.6900 0.0299 3.5705 0.0296 3.6975 0.0296 0.0301 0.0314 0.0301 0.0314 0.0310 0.0332 0.0308 0.0308 0.0333 0.0310 0.0297 0.0311 0.0303 0.0302 10.5603 0.0298 0.0302 10.5601 0.0303 0.0311 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 Mo O Mo O Mo 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 3.176500 -1.137493 3.140208 -1.221853 3.139868 -1.141884 3.177203 -1.208716 3.107750 -1.207715 -1.009903 -1.003613 -1.009835 -1.003578 -0.686671 -0.964764 -1.032052 -1.032144 -0.963395 -0.685818 -1.186560 -1.125323 -1.199274 -1.067843 2.268986 -1.186403 -1.068182 2.269527 -1.196906 -1.126196 0.092249 0.093832 2.335387 -0.901853 2.370020 -0.946120 2.369467 -0.904353 2.335833 -0.932822 2.319647 -0.931007 -0.801297 -0.778314 -0.801540 -0.777945 -0.828966 -0.728608 -0.819021 -0.818575 -0.727318 -0.827522 -0.932892 -0.960495 -0.905380 -0.940734 1.751565 -0.933312 -0.941101 1.752055 -0.904889 -0.959044 0.383250 0.385886 2.536282 -0.983801 2.466515 -1.050998 2.467805 -0.978742 2.517776 -1.027414 2.409389 -1.035602 -0.819763 -0.749711 -0.821762 -0.747252 -0.808356 -0.747984 -0.813772 -0.814963 -0.744265 -0.805109 -1.000794 -0.994803 -0.954305 -0.893746 1.752301 -0.997555 -0.900932 1.760506 -0.957806 -0.994868 0.366169 0.367563 -1.83329001 -1.06335113 -2.73725101 3.46182191 -17.16398184 16.23691225 -17.16543873 -6.37982787 -11.34942042 23.54380971 -184.9612 241.2248 -71.4209 -211.8138 -23.3650 -250.3361 Mar06-2024 02:07:12 Nodes: 1 Procs: 1 Mar06-2024 02:07:13 Nodes: 1 Procs: 1 0 Mar06-2024 02:07:13 Nodes: 1 Procs: 1 Mar06-2024 02:07:13 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Mar06-2024 02:07:14 Nodes: 1 Procs: 1 Mar06-2024 02:07:15 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar06-2024 02:07:15 Nodes: 1 Procs: 1 Mar06-2024 02:07:16 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar06-2024 02:07:17 Nodes: 1 Procs: 28 *** (NO TITLE) *** -4 -9.04842889 -9.19192641 -9.19667256 -9.19879846 -9.19924633 -9.19951543 -9.19957761 -9.19963102 -9.19964606 -9.19966510 -9.19970034 -9.19968761 -9.19968377 GEOMETRY CONVERGED