ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar09-2024 14:35:12 Molybdenum (TZP, 3d frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.68 0.02 0.73 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 Mar09-2024 14:35:12 Nodes: 1 Procs: 1 Mar09-2024 14:35:12 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar09-2024 14:35:13 Molybdenum (TZP, 3d frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.62 0.03 0.69 1 2 3 4 5 1 2 3 4 1 2 3 2.000 2.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 3.000 0.000 0.000 -70.348 -4.706 1.094 14.838 117.594 -43.980 -0.956 23.495 177.742 -5.162 7.884 88.247 S S S S S P P P P D D D S P D S P S D S P D S P 1 1 1 2 2 3 2 4 3 3 5 4 2.00 6.00 3.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -70.3477 -43.9800 -5.1622 -4.7064 -0.9562 1.0935 7.8841 14.8384 23.4949 88.2471 117.5944 177.7416 1 V -0.0000 4.0000 6.0000 3.0000 0.0000 Mar09-2024 14:35:12 Nodes: 1 Procs: 1 Mar09-2024 14:35:12 Nodes: 1 Procs: 1 0 Mar09-2024 14:35:13 Nodes: 1 Procs: 1 Mar09-2024 14:35:13 Nodes: 1 Procs: 1 Vanadium (TZP, 2p frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar09-2024 14:35:14 Molybdenum (TZP, 3d frozen) kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 kimik2218 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.40 0.04 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 Mar09-2024 14:35:12 Nodes: 1 Procs: 1 Mar09-2024 14:35:12 Nodes: 1 Procs: 1 0 Mar09-2024 14:35:13 Nodes: 1 Procs: 1 Mar09-2024 14:35:13 Nodes: 1 Procs: 1 Vanadium (TZP, 2p frozen) 0 Mar09-2024 14:35:14 Nodes: 1 Procs: 1 Mar09-2024 14:35:14 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar09-2024 14:35:15 Molybdenum (TZP, 3d frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 949.5692000000007 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-3.164089 -0.932270 0.909624 -4.006144 -2.976059 3.219202 0.402945 -3.813081 1.389171 -1.428750 -2.119250 1.299071 3.692111 -2.581335 -1.372425 3.145794 -0.756041 1.685414 1.239510 1.888693 1.015942 1.900119 1.135390 0.883653 -0.765220 1.425489 3.415083 0.614275 -1.386785 -0.054962 -1.384694 -2.262247 -2.626225 -0.500334 -0.472294 -1.059507 1.144713 0.375187 -2.233562 -1.218480 0.933435 1.818157 0.745228 -0.993863 -1.531566 -0.496575 1 3 -3 0.084339 1.252414 -2.602296 Rho 0.1240649E+06 3,-3 2 3 -3 2.303974 -0.987425 -1.363728 Rho 0.1240650E+06 3,-3 3 3 -3 1.473879 -1.206064 2.322948 Rho 0.1240649E+06 3,-3 4 3 -3 -1.676617 0.018112 2.557996 Rho 0.1240649E+06 3,-3 5 3 -3 -2.463961 1.706639 -0.341651 Rho 0.1240651E+06 3,-3 6 3 -3 1.279527 -0.318123 -2.895676 Rho 0.3190394E+03 3,-3 7 3 -3 2.297207 -1.361079 0.555948 Rho 0.3189357E+03 3,-3 8 3 -3 0.096810 -0.325357 3.408270 Rho 0.3190403E+03 3,-3 9 3 -3 -2.885162 0.369126 1.023424 Rho 0.3190314E+03 3,-3 10 3 -3 -1.083262 2.435823 -1.515956 Rho 0.3190335E+03 3,-3 11 3 -3 1.065469 -2.902348 2.584425 Rho 0.3193266E+03 3,-3 12 3 -3 2.876109 -1.052244 3.384600 Rho 0.3193184E+03 3,-3 13 3 -3 3.725598 0.054670 -1.430795 Rho 0.3193274E+03 3,-3 14 3 -3 2.970733 -2.476773 -2.036584 Rho 0.3193191E+03 3,-3 15 3 -3 1.126040 2.554772 -3.164089 Rho 0.3193357E+03 3,-3 16 3 -3 -0.932270 0.909624 -4.006144 Rho 0.3193238E+03 3,-3 17 3 -3 -2.976059 3.219202 0.402945 Rho 0.3193276E+03 3,-3 18 3 -3 -3.813081 1.389171 -1.428750 Rho 0.3193274E+03 3,-3 19 3 -3 -2.119250 1.299071 3.692111 Rho 0.3193230E+03 3,-3 20 3 -3 -2.581335 -1.372425 3.145794 Rho 0.3193354E+03 3,-3 21 3 -3 -0.756041 1.685414 1.239510 Rho 0.3190178E+03 3,-3 22 3 -3 1.888693 1.015942 1.900119 Rho 0.3191749E+03 3,-3 23 3 -3 1.135390 0.883653 -0.765220 Rho 0.3189381E+03 3,-3 24 3 -3 1.425489 3.415083 0.614275 Rho 0.3192207E+03 3,-3 25 3 -3 -1.386785 -0.054962 -1.384694 Rho 0.3190112E+03 3,-3 26 3 -3 -2.262247 -2.626225 -0.500334 Rho 0.3192232E+03 3,-3 27 3 -3 -0.472294 -1.059507 1.144713 Rho 0.3189386E+03 3,-3 28 3 -3 0.375187 -2.233562 -1.218480 Rho 0.3191765E+03 3,-3 29 3 -3 0.933435 1.818157 0.745228 Rho 0.1070726E+05 3,-3 30 3 -3 -0.993863 -1.531566 -0.496575 Rho 0.1070726E+05 3,-3 31 3 -1 -2.734826 2.514181 0.055802 Rho 0.2130460E+00 |GRAD(Rho)| 0.1561140E-14 GRAD(Rho)x 0.1291583E-14 GRAD(Rho)y 0.4215920E-15 GRAD(Rho)z 0.7689162E-15 Laplacian 0.8070488E+00 (-1/4)Del**2(Rho)) -0.2017622E+00 Diamond 0.2467840E+01 Metallicity 0.6488867E+01 Ellipticity 0.1701548E-01 Gb(Abramov) 0.3527095E+00 Vb(Abramov) -0.5036567E+00 Hb(Abramov) -0.1509473E+00 Ex_ueg -0.9397582E-01 Ec_ueg -0.1259579E-01 Delta_ex -0.9450752E-01 Delta_ec 0.1839246E-01 Delta_et -0.2530451E+00 Pxc 0.7460889E+01 Qxc -0.5138383E+01 3,-1 32 3 -1 -2.160243 -0.724248 2.869213 Rho 0.2140955E+00 |GRAD(Rho)| 0.5307988E-15 GRAD(Rho)x -0.3917222E-15 GRAD(Rho)y -0.3131718E-15 GRAD(Rho)z 0.1738518E-15 Laplacian 0.8118747E+00 (-1/4)Del**2(Rho)) -0.2029687E+00 Diamond 0.2497835E+01 Metallicity 0.6503342E+01 Ellipticity 0.1486578E-01 Gb(Abramov) 0.3553082E+00 Vb(Abramov) -0.5076478E+00 Hb(Abramov) -0.1523396E+00 Ex_ueg -0.9459358E-01 Ec_ueg -0.1266682E-01 Delta_ex -0.9519640E-01 Delta_ec 0.1848262E-01 Delta_et -0.2543857E+00 Pxc 0.7467825E+01 Qxc -0.5150591E+01 3,-1 33 3 +1 -1.676211 -0.279544 0.269969 Rho 0.1087701E-01 |GRAD(Rho)| 0.2629734E-16 GRAD(Rho)x -0.1535840E-16 GRAD(Rho)y -0.1822137E-16 GRAD(Rho)z -0.1111985E-16 Laplacian 0.3924443E-01 (-1/4)Del**2(Rho)) -0.9811108E-02 Diamond 0.1110488E-02 Metallicity 0.9376002E+00 Ellipticity -0.1334368E+01 Gb(Abramov) 0.8073888E-02 Vb(Abramov) -0.6336668E-02 Hb(Abramov) 0.1737220E-02 Ex_ueg -0.1779909E-02 Ec_ueg -0.4079792E-03 Delta_ex -0.1792922E-02 Delta_ec 0.3541510E-03 Delta_et -0.2717394E-02 Pxc 0.4362744E+01 Qxc -0.5062592E+01 3,+1 34 3 -1 -1.901518 0.785434 -0.865109 Rho 0.5560721E-01 |GRAD(Rho)| 0.6691858E-16 GRAD(Rho)x -0.6627609E-17 GRAD(Rho)y 0.6487722E-16 GRAD(Rho)z 0.1500392E-16 Laplacian 0.2158540E+00 (-1/4)Del**2(Rho)) -0.5396350E-01 Diamond 0.1257950E+00 Metallicity 0.2586256E+01 Ellipticity 0.4778886E-02 Gb(Abramov) 0.5923624E-01 Vb(Abramov) -0.6450898E-01 Hb(Abramov) -0.5272738E-02 Ex_ueg -0.1567568E-01 Ec_ueg -0.2727086E-02 Delta_ex -0.1822743E-01 Delta_ec 0.6383804E-02 Delta_et -0.6917748E-01 Pxc 0.5748144E+01 Qxc -0.2855262E+01 3,-1 35 3 -1 -2.295548 0.213443 1.742204 Rho 0.1225961E+00 |GRAD(Rho)| 0.1187352E-13 GRAD(Rho)x 0.7143422E-14 GRAD(Rho)y -0.2023833E-14 GRAD(Rho)z 0.9265863E-14 Laplacian 0.4606952E+00 (-1/4)Del**2(Rho)) -0.1151738E+00 Diamond 0.7391021E+00 Metallicity 0.4525441E+01 Ellipticity 0.5441051E-01 Gb(Abramov) 0.1636512E+00 Vb(Abramov) -0.2121287E+00 Hb(Abramov) -0.4847743E-01 Ex_ueg -0.4498014E-01 Ec_ueg -0.6713116E-02 Delta_ex -0.4719644E-01 Delta_ec 0.1242294E-01 Delta_et -0.1605210E+00 Pxc 0.6700338E+01 Qxc -0.3799135E+01 3,-1 36 3 -1 -1.907380 0.704080 3.161973 Rho 0.2102007E+00 |GRAD(Rho)| 0.2427251E-10 GRAD(Rho)x 0.5935091E-11 GRAD(Rho)y -0.1767894E-10 GRAD(Rho)z -0.1553655E-10 Laplacian 0.8091368E+00 (-1/4)Del**2(Rho)) -0.2022842E+00 Diamond 0.2429159E+01 Metallicity 0.6328705E+01 Ellipticity 0.2460784E-01 Gb(Abramov) 0.3482223E+00 Vb(Abramov) -0.4941605E+00 Hb(Abramov) -0.1459381E+00 Ex_ueg -0.9230616E-01 Ec_ueg -0.1240355E-01 Delta_ex -0.9439034E-01 Delta_ec 0.1844874E-01 Delta_et -0.2533707E+00 Pxc 0.7441914E+01 Qxc -0.5116357E+01 3,-1 37 3 +1 -1.796569 1.020362 1.146147 Rho 0.3127728E-01 |GRAD(Rho)| 0.8136461E-16 GRAD(Rho)x -0.6667710E-16 GRAD(Rho)y -0.4575899E-16 GRAD(Rho)z -0.8970936E-17 Laplacian 0.1283818E+00 (-1/4)Del**2(Rho)) -0.3209545E-01 Diamond 0.2470883E-01 Metallicity 0.1666575E+01 Ellipticity -0.1781719E+02 Gb(Abramov) 0.3031187E-01 Vb(Abramov) -0.2852830E-01 Hb(Abramov) 0.1783573E-02 Ex_ueg -0.7278196E-02 Ec_ueg -0.1409677E-02 Delta_ex -0.8629344E-02 Delta_ec 0.2444159E-02 Delta_et -0.2275180E-01 Pxc 0.5163023E+01 Qxc -0.3530598E+01 3,+1 38 3 +1 0.299388 -0.488301 -1.056004 Rho 0.8960842E-02 |GRAD(Rho)| 0.1244468E-16 GRAD(Rho)x -0.1238362E-16 GRAD(Rho)y -0.1121472E-17 GRAD(Rho)z -0.5082198E-18 Laplacian 0.3058711E-01 (-1/4)Del**2(Rho)) -0.7646776E-02 Diamond 0.6038323E-03 Metallicity 0.8709425E+00 Ellipticity -0.1194923E+01 Gb(Abramov) 0.6207835E-02 Vb(Abramov) -0.4768893E-02 Hb(Abramov) 0.1438942E-02 Ex_ueg -0.1374623E-02 Ec_ueg -0.3211539E-03 Delta_ex -0.1300269E-02 Delta_ec 0.2309595E-03 Delta_et -0.1755281E-02 Pxc 0.4280261E+01 Qxc -0.5629857E+01 3,+1 39 3 +1 0.064946 -0.169829 -0.178810 Rho 0.8155753E-02 |GRAD(Rho)| 0.1275755E-16 GRAD(Rho)x 0.3110305E-17 GRAD(Rho)y 0.8646512E-17 GRAD(Rho)z -0.8849800E-17 Laplacian 0.2784578E-01 (-1/4)Del**2(Rho)) -0.6961446E-02 Diamond 0.7205089E-03 Metallicity 0.8177624E+00 Ellipticity -0.1652365E+01 Gb(Abramov) 0.5589766E-02 Vb(Abramov) -0.4218085E-02 Hb(Abramov) 0.1371681E-02 Ex_ueg -0.1212469E-02 Ec_ueg -0.2851473E-03 Delta_ex -0.1268365E-02 Delta_ec 0.4153778E-03 Delta_et -0.2781139E-02 Pxc 0.4252078E+01 Qxc -0.3053521E+01 3,+1 40 3 +1 0.352113 0.316473 1.430387 Rho 0.9000401E-02 |GRAD(Rho)| 0.6056738E-17 GRAD(Rho)x 0.2530934E-17 GRAD(Rho)y 0.5160125E-17 GRAD(Rho)z 0.1910906E-17 Laplacian 0.3079025E-01 (-1/4)Del**2(Rho)) -0.7697562E-02 Diamond 0.6162863E-03 Metallicity 0.8715716E+00 Ellipticity -0.1201697E+01 Gb(Abramov) 0.6249871E-02 Vb(Abramov) -0.4802180E-02 Hb(Abramov) 0.1447691E-02 Ex_ueg -0.1382720E-02 Ec_ueg -0.3229306E-03 Delta_ex -0.1312509E-02 Delta_ec 0.2360866E-03 Delta_et -0.1790489E-02 Pxc 0.4281787E+01 Qxc -0.5559441E+01 3,+1 41 3 +1 0.242264 0.649407 2.098846 Rho 0.9278760E-02 |GRAD(Rho)| 0.1287886E-16 GRAD(Rho)x -0.1975704E-17 GRAD(Rho)y -0.4535861E-17 GRAD(Rho)z -0.1189065E-16 Laplacian 0.3513128E-01 (-1/4)Del**2(Rho)) -0.8782820E-02 Diamond 0.7881569E-03 Metallicity 0.8036539E+00 Ellipticity -0.1226563E+01 Gb(Abramov) 0.7031605E-02 Vb(Abramov) -0.5280389E-02 Hb(Abramov) 0.1751215E-02 Ex_ueg -0.1440030E-02 Ec_ueg -0.3354511E-03 Delta_ex -0.1532531E-02 Delta_ec 0.3092551E-03 Delta_et -0.2302014E-02 Pxc 0.4292818E+01 Qxc -0.4955557E+01 3,+1 42 3 -1 -0.737841 -0.168388 2.985480 Rho 0.1197718E+00 |GRAD(Rho)| 0.1889073E-12 GRAD(Rho)x -0.1775521E-12 GRAD(Rho)y 0.3508648E-13 GRAD(Rho)z -0.5413093E-13 Laplacian 0.4437321E+00 (-1/4)Del**2(Rho)) -0.1109330E+00 Diamond 0.6906943E+00 Metallicity 0.4519427E+01 Ellipticity 0.7426708E-01 Gb(Abramov) 0.1575143E+00 Vb(Abramov) -0.2040956E+00 Hb(Abramov) -0.4658128E-01 Ex_ueg -0.4360383E-01 Ec_ueg -0.6537602E-02 Delta_ex -0.4518657E-01 Delta_ec 0.1199413E-01 Delta_et -0.1542896E+00 Pxc 0.6669698E+01 Qxc -0.3767391E+01 3,-1 43 3 -1 -0.659976 0.563351 -1.963093 Rho 0.5585614E-01 |GRAD(Rho)| 0.3885164E-14 GRAD(Rho)x -0.3355543E-14 GRAD(Rho)y 0.7635735E-15 GRAD(Rho)z 0.1803270E-14 Laplacian 0.2124603E+00 (-1/4)Del**2(Rho)) -0.5311507E-01 Diamond 0.1249284E+00 Metallicity 0.2647201E+01 Ellipticity 0.1022235E-01 Gb(Abramov) 0.5884442E-01 Vb(Abramov) -0.6457378E-01 Hb(Abramov) -0.5729358E-02 Ex_ueg -0.1576932E-01 Ec_ueg -0.2741048E-02 Delta_ex -0.1797450E-01 Delta_ec 0.6306922E-02 Delta_et -0.6843171E-01 Pxc 0.5753025E+01 Qxc -0.2849964E+01 3,-1 44 3 +3 0.913363 -0.180410 0.560548 Rho 0.6817501E-02 |GRAD(Rho)| 0.1022104E-16 GRAD(Rho)x 0.6368417E-17 GRAD(Rho)y 0.5847915E-17 GRAD(Rho)z -0.5451133E-17 Laplacian 0.2459368E-01 (-1/4)Del**2(Rho)) -0.6148419E-02 Diamond 0.3102381E-03 Metallicity 0.6868022E+00 Ellipticity -0.6954553E+00 Gb(Abramov) 0.4802738E-02 Vb(Abramov) -0.3457056E-02 Hb(Abramov) 0.1345682E-02 Ex_ueg -0.9547405E-03 Ec_ueg -0.2259467E-03 Delta_ex -0.9559007E-03 Delta_ec 0.1601286E-03 Delta_et -0.1190844E-02 Pxc 0.4225513E+01 Qxc -0.5969580E+01 3,+3 45 3 -1 -0.458588 1.063893 -3.349244 Rho 0.2103654E+00 |GRAD(Rho)| 0.6598726E-15 GRAD(Rho)x 0.4508655E-15 GRAD(Rho)y 0.2560614E-15 GRAD(Rho)z 0.4081479E-15 Laplacian 0.8102324E+00 (-1/4)Del**2(Rho)) -0.2025581E+00 Diamond 0.2434395E+01 Metallicity 0.6328401E+01 Ellipticity 0.2467477E-01 Gb(Abramov) 0.3486835E+00 Vb(Abramov) -0.4948090E+00 Hb(Abramov) -0.1461254E+00 Ex_ueg -0.9240257E-01 Ec_ueg -0.1241466E-01 Delta_ex -0.9453501E-01 Delta_ec 0.1846577E-01 Delta_et -0.2536028E+00 Pxc 0.7443019E+01 Qxc -0.5119474E+01 3,-1 46 3 +3 -0.392450 0.377528 0.054263 Rho 0.6638924E-02 |GRAD(Rho)| 0.7269175E-16 GRAD(Rho)x -0.2526953E-16 GRAD(Rho)y -0.5895349E-18 GRAD(Rho)z -0.6815566E-16 Laplacian 0.2399452E-01 (-1/4)Del**2(Rho)) -0.5998629E-02 Diamond 0.2228226E-03 Metallicity 0.6734892E+00 Ellipticity -0.4896949E+00 Gb(Abramov) 0.4672422E-02 Vb(Abramov) -0.3346214E-02 Hb(Abramov) 0.1326208E-02 Ex_ueg -0.9215424E-03 Ec_ueg -0.2181102E-03 Delta_ex -0.8819208E-03 Delta_ec 0.7780493E-04 Delta_et -0.7224663E-03 Pxc 0.4225124E+01 Qxc -0.1133502E+02 3,+3 47 3 +3 0.263133 0.369215 1.749019 Rho 0.8833094E-02 |GRAD(Rho)| 0.6941860E-15 GRAD(Rho)x -0.3171935E-15 GRAD(Rho)y -0.6097756E-15 GRAD(Rho)z -0.9724277E-16 Laplacian 0.3212999E-01 (-1/4)Del**2(Rho)) -0.8032496E-02 Diamond 0.4489254E-03 Metallicity 0.8095135E+00 Ellipticity -0.8137590E+00 Gb(Abramov) 0.6438733E-02 Vb(Abramov) -0.4844970E-02 Hb(Abramov) 0.1593763E-02 Ex_ueg -0.1348556E-02 Ec_ueg -0.3154214E-03 Delta_ex -0.1285261E-02 Delta_ec 0.1083492E-03 Delta_et -0.1022619E-02 Pxc 0.4275409E+01 Qxc -0.1186221E+02 3,+3 48 3 -1 0.624676 1.067427 -1.637664 Rho 0.8264995E-01 |GRAD(Rho)| 0.2085540E-15 GRAD(Rho)x -0.1014153E-15 GRAD(Rho)y 0.2440175E-16 GRAD(Rho)z -0.1805942E-15 Laplacian 0.3225830E+00 (-1/4)Del**2(Rho)) -0.8064576E-01 Diamond 0.3161513E+00 Metallicity 0.3349983E+01 Ellipticity 0.3739374E-01 Gb(Abramov) 0.9879083E-01 Vb(Abramov) -0.1169359E+00 Hb(Abramov) -0.1814507E-01 Ex_ueg -0.2658940E-01 Ec_ueg -0.4286646E-02 Delta_ex -0.3003366E-01 Delta_ec 0.9270879E-02 Delta_et -0.1105659E+00 Pxc 0.6202845E+01 Qxc -0.3239570E+01 3,-1 49 3 -1 0.639530 1.948745 -2.899880 Rho 0.2142028E+00 |GRAD(Rho)| 0.2897995E-15 GRAD(Rho)x 0.2211772E-16 GRAD(Rho)y 0.2434576E-15 GRAD(Rho)z 0.1556372E-15 Laplacian 0.8123538E+00 (-1/4)Del**2(Rho)) -0.2030884E+00 Diamond 0.2501260E+01 Metallicity 0.6504940E+01 Ellipticity 0.1484591E-01 Gb(Abramov) 0.3555720E+00 Vb(Abramov) -0.5080555E+00 Hb(Abramov) -0.1524835E+00 Ex_ueg -0.9465683E-01 Ec_ueg -0.1267409E-01 Delta_ex -0.9526765E-01 Delta_ec 0.1849583E-01 Delta_et -0.2545942E+00 Pxc 0.7468533E+01 Qxc -0.5150765E+01 3,-1 50 3 +1 -0.245316 1.760425 -0.375748 Rho 0.1077983E-01 |GRAD(Rho)| 0.1339248E-12 GRAD(Rho)x -0.1338534E-12 GRAD(Rho)y -0.2348599E-14 GRAD(Rho)z 0.3689864E-14 Laplacian 0.3883056E-01 (-1/4)Del**2(Rho)) -0.9707640E-02 Diamond 0.1086019E-02 Metallicity 0.9335250E+00 Ellipticity -0.1334005E+01 Gb(Abramov) 0.7982147E-02 Vb(Abramov) -0.6256655E-02 Hb(Abramov) 0.1725492E-02 Ex_ueg -0.1758737E-02 Ec_ueg -0.4035387E-03 Delta_ex -0.1769900E-02 Delta_ec 0.3508594E-03 Delta_et -0.2686438E-02 Pxc 0.4358285E+01 Qxc -0.5044470E+01 3,+1 51 3 -1 0.072633 1.745316 0.995350 Rho 0.1664716E+00 |GRAD(Rho)| 0.3741854E-15 GRAD(Rho)x 0.3637454E-15 GRAD(Rho)y 0.5706358E-16 GRAD(Rho)z -0.6669177E-16 Laplacian 0.6919197E+00 (-1/4)Del**2(Rho)) -0.1729799E+00 Diamond 0.1843309E+01 Metallicity 0.5017158E+01 Ellipticity 0.3571895E-01 Gb(Abramov) 0.2599645E+00 Vb(Abramov) -0.3469492E+00 Hb(Abramov) -0.8698463E-01 Ex_ueg -0.6763507E-01 Ec_ueg -0.9506142E-02 Delta_ex -0.7845072E-01 Delta_ec 0.2103504E-01 Delta_et -0.2943678E+00 Pxc 0.7114882E+01 Qxc -0.3729526E+01 3,-1 52 3 +3 0.727040 -0.628266 -0.001856 Rho 0.6819483E-02 |GRAD(Rho)| 0.4014549E-14 GRAD(Rho)x -0.2959398E-15 GRAD(Rho)y -0.3698288E-14 GRAD(Rho)z -0.1533523E-14 Laplacian 0.2455112E-01 (-1/4)Del**2(Rho)) -0.6137780E-02 Diamond 0.3096875E-03 Metallicity 0.6883261E+00 Ellipticity -0.6985713E+00 Gb(Abramov) 0.4795986E-02 Vb(Abramov) -0.3454192E-02 Hb(Abramov) 0.1341794E-02 Ex_ueg -0.9551106E-03 Ec_ueg -0.2260337E-03 Delta_ex -0.9542385E-03 Delta_ec 0.1597010E-03 Delta_et -0.1188013E-02 Pxc 0.4225523E+01 Qxc -0.5975155E+01 3,+3 53 3 +1 0.833790 -0.413953 0.281251 Rho 0.6941346E-02 |GRAD(Rho)| 0.2701542E-15 GRAD(Rho)x 0.2517890E-15 GRAD(Rho)y -0.6429319E-16 GRAD(Rho)z -0.7383756E-16 Laplacian 0.2602915E-01 (-1/4)Del**2(Rho)) -0.6507287E-02 Diamond 0.4124060E-03 Metallicity 0.6686919E+00 Ellipticity -0.1115110E+01 Gb(Abramov) 0.5063420E-02 Vb(Abramov) -0.3619552E-02 Hb(Abramov) 0.1443867E-02 Ex_ueg -0.9779351E-03 Ec_ueg -0.2313903E-03 Delta_ex -0.1062188E-02 Delta_ec 0.2506677E-03 Delta_et -0.1720120E-02 Pxc 0.4226345E+01 Qxc -0.4237434E+01 3,+1 54 3 -1 1.666955 -0.051137 2.081847 Rho 0.5714568E-01 |GRAD(Rho)| 0.1390096E-12 GRAD(Rho)x -0.4585928E-14 GRAD(Rho)y -0.1317682E-12 GRAD(Rho)z 0.4404299E-13 Laplacian 0.2223936E+00 (-1/4)Del**2(Rho)) -0.5559840E-01 Diamond 0.1350949E+00 Metallicity 0.2627019E+01 Ellipticity 0.2070199E-01 Gb(Abramov) 0.6140861E-01 Vb(Abramov) -0.6721882E-01 Hb(Abramov) -0.5810209E-02 Ex_ueg -0.1625659E-01 Ec_ueg -0.2813509E-02 Delta_ex -0.1893171E-01 Delta_ec 0.6613775E-02 Delta_et -0.7218637E-01 Pxc 0.5778050E+01 Qxc -0.2862466E+01 3,-1 55 3 -1 1.754980 -0.623218 -2.157802 Rho 0.1318463E+00 |GRAD(Rho)| 0.3554367E-15 GRAD(Rho)x -0.8473040E-16 GRAD(Rho)y 0.1146341E-15 GRAD(Rho)z -0.3255995E-15 Laplacian 0.4707211E+00 (-1/4)Del**2(Rho)) -0.1176803E+00 Diamond 0.8329307E+00 Metallicity 0.4999918E+01 Ellipticity 0.5142276E-01 Gb(Abramov) 0.1765188E+00 Vb(Abramov) -0.2353574E+00 Hb(Abramov) -0.5883854E-01 Ex_ueg -0.4956127E-01 Ec_ueg -0.7291754E-02 Delta_ex -0.4917533E-01 Delta_ec 0.1266207E-01 Delta_et -0.1659723E+00 Pxc 0.6796893E+01 Qxc -0.3883674E+01 3,-1 56 3 -1 1.692324 -0.024413 -1.038303 Rho 0.5868882E-01 |GRAD(Rho)| 0.1675902E-15 GRAD(Rho)x -0.7552273E-16 GRAD(Rho)y 0.1444378E-15 GRAD(Rho)z 0.3899401E-16 Laplacian 0.2343761E+00 (-1/4)Del**2(Rho)) -0.5859402E-01 Diamond 0.1480375E+00 Metallicity 0.2605906E+01 Ellipticity 0.1103148E-01 Gb(Abramov) 0.6451110E-01 Vb(Abramov) -0.7042818E-01 Hb(Abramov) -0.5917081E-02 Ex_ueg -0.1684453E-01 Ec_ueg -0.2900507E-02 Delta_ex -0.2010184E-01 Delta_ec 0.6994279E-02 Delta_et -0.7687025E-01 Pxc 0.5807444E+01 Qxc -0.2874040E+01 3,-1 57 3 +1 0.766531 -1.451604 0.196560 Rho 0.9750198E-02 |GRAD(Rho)| 0.1405108E-16 GRAD(Rho)x 0.1379647E-16 GRAD(Rho)y -0.7276013E-18 GRAD(Rho)z -0.2561428E-17 Laplacian 0.3966188E-01 (-1/4)Del**2(Rho)) -0.9915470E-02 Diamond 0.1091755E-02 Metallicity 0.7731473E+00 Ellipticity -0.1305669E+01 Gb(Abramov) 0.7888000E-02 Vb(Abramov) -0.5860530E-02 Hb(Abramov) 0.2027470E-02 Ex_ueg -0.1538401E-02 Ec_ueg -0.3567326E-03 Delta_ex -0.1806761E-02 Delta_ec 0.4438661E-03 Delta_et -0.3221808E-02 Pxc 0.4312478E+01 Qxc -0.4070508E+01 3,+1 58 3 +1 1.706117 0.100322 0.520660 Rho 0.9685117E-02 |GRAD(Rho)| 0.7657593E-13 GRAD(Rho)x 0.2954222E-13 GRAD(Rho)y -0.7006070E-13 GRAD(Rho)z -0.9090058E-14 Laplacian 0.3936013E-01 (-1/4)Del**2(Rho)) -0.9840032E-02 Diamond 0.1075155E-02 Metallicity 0.7704269E+00 Ellipticity -0.1305632E+01 Gb(Abramov) 0.7823526E-02 Vb(Abramov) -0.5807019E-02 Hb(Abramov) 0.2016506E-02 Ex_ueg -0.1524725E-02 Ec_ueg -0.3537891E-03 Delta_ex -0.1790452E-02 Delta_ec 0.4415899E-03 Delta_et -0.3199111E-02 Pxc 0.4309701E+01 Qxc -0.4054558E+01 3,+1 59 3 +1 1.341092 0.141641 -1.717684 Rho 0.3503088E-01 |GRAD(Rho)| 0.3158497E-12 GRAD(Rho)x 0.2080077E-12 GRAD(Rho)y -0.1627460E-12 GRAD(Rho)z 0.1732270E-12 Laplacian 0.1437880E+00 (-1/4)Del**2(Rho)) -0.3594700E-01 Diamond 0.2735815E-01 Metallicity 0.1797390E+01 Ellipticity -0.3325651E+01 Gb(Abramov) 0.3473313E-01 Vb(Abramov) -0.3351926E-01 Hb(Abramov) 0.1213873E-02 Ex_ueg -0.8465510E-02 Ec_ueg -0.1605907E-02 Delta_ex -0.9616605E-02 Delta_ec 0.2120931E-02 Delta_et -0.2026266E-01 Pxc 0.5271480E+01 Qxc -0.4534142E+01 3,+1 60 3 -1 -1.189966 -0.776840 -0.946249 Rho 0.1654587E+00 |GRAD(Rho)| 0.1886759E-14 GRAD(Rho)x -0.2907677E-15 GRAD(Rho)y -0.1643307E-14 GRAD(Rho)z 0.8802602E-15 Laplacian 0.6889084E+00 (-1/4)Del**2(Rho)) -0.1722271E+00 Diamond 0.1821560E+01 Metallicity 0.4988093E+01 Ellipticity 0.3613482E-01 Gb(Abramov) 0.2579989E+00 Vb(Abramov) -0.3437707E+00 Hb(Abramov) -0.8577177E-01 Ex_ueg -0.6708695E-01 Ec_ueg -0.9440332E-02 Delta_ex -0.7799291E-01 Delta_ec 0.2096823E-01 Delta_et -0.2931168E+00 Pxc 0.7106418E+01 Qxc -0.3719576E+01 3,-1 61 3 -1 -1.647576 -2.095634 -0.498558 Rho 0.2131933E+00 |GRAD(Rho)| 0.3894741E-15 GRAD(Rho)x 0.1048174E-15 GRAD(Rho)y 0.3747486E-15 GRAD(Rho)z -0.1633806E-16 Laplacian 0.8579956E+00 (-1/4)Del**2(Rho)) -0.2144989E+00 Diamond 0.3034133E+01 Metallicity 0.6110602E+01 Ellipticity 0.2852379E-02 Gb(Abramov) 0.3614521E+00 Vb(Abramov) -0.5084054E+00 Hb(Abramov) -0.1469533E+00 Ex_ueg -0.9406248E-01 Ec_ueg -0.1260576E-01 Delta_ex -0.1030368E+00 Delta_ec 0.2409419E-01 Delta_et -0.3487816E+00 Pxc 0.7461865E+01 Qxc -0.4276415E+01 3,-1 62 3 +1 0.014658 -0.769192 2.228084 Rho 0.3525812E-01 |GRAD(Rho)| 0.1897773E-14 GRAD(Rho)x 0.1817086E-14 GRAD(Rho)y -0.3867546E-15 GRAD(Rho)z 0.3875049E-15 Laplacian 0.1450079E+00 (-1/4)Del**2(Rho)) -0.3625198E-01 Diamond 0.2793315E-01 Metallicity 0.1801579E+01 Ellipticity -0.3384659E+01 Gb(Abramov) 0.3505312E-01 Vb(Abramov) -0.3385426E-01 Hb(Abramov) 0.1198859E-02 Ex_ueg -0.8538807E-02 Ec_ueg -0.1617882E-02 Delta_ex -0.9722136E-02 Delta_ec 0.2150560E-02 Delta_et -0.2057479E-01 Pxc 0.5277769E+01 Qxc -0.4520747E+01 3,+1 63 3 +1 0.131877 -0.646274 -1.772123 Rho 0.9269440E-02 |GRAD(Rho)| 0.5802660E-17 GRAD(Rho)x -0.2710505E-17 GRAD(Rho)y 0.2791821E-17 GRAD(Rho)z 0.4304621E-17 Laplacian 0.3508614E-01 (-1/4)Del**2(Rho)) -0.8771534E-02 Diamond 0.7866709E-03 Metallicity 0.8033413E+00 Ellipticity -0.1227329E+01 Gb(Abramov) 0.7022112E-02 Vb(Abramov) -0.5272690E-02 Hb(Abramov) 0.1749422E-02 Ex_ueg -0.1438102E-02 Ec_ueg -0.3350313E-03 Delta_ex -0.1530394E-02 Delta_ec 0.3093042E-03 Delta_et -0.2301310E-02 Pxc 0.4292441E+01 Qxc -0.4947860E+01 3,+1 64 3 +3 0.300717 -0.484869 -1.380567 Rho 0.8809728E-02 |GRAD(Rho)| 0.7438895E-15 GRAD(Rho)x 0.3193653E-15 GRAD(Rho)y 0.3329043E-15 GRAD(Rho)z 0.5835684E-15 Laplacian 0.3193442E-01 (-1/4)Del**2(Rho)) -0.7983605E-02 Diamond 0.4450660E-03 Metallicity 0.8108833E+00 Ellipticity -0.8184903E+00 Gb(Abramov) 0.6401365E-02 Vb(Abramov) -0.4819126E-02 Hb(Abramov) 0.1582240E-02 Ex_ueg -0.1343801E-02 Ec_ueg -0.3143737E-03 Delta_ex -0.1276677E-02 Delta_ec 0.1080919E-03 Delta_et -0.1018567E-02 Pxc 0.4274535E+01 Qxc -0.1181103E+02 3,+3 65 3 -1 0.290797 -0.061491 0.182753 Rho 0.8556116E-02 |GRAD(Rho)| 0.2272001E-15 GRAD(Rho)x -0.2235760E-15 GRAD(Rho)y 0.1283424E-16 GRAD(Rho)z -0.3832655E-16 Laplacian 0.2921648E-01 (-1/4)Del**2(Rho)) -0.7304120E-02 Diamond 0.1290171E-02 Metallicity 0.8442019E+00 Ellipticity 0.7852986E+00 Gb(Abramov) 0.5897106E-02 Vb(Abramov) -0.4490091E-02 Hb(Abramov) 0.1407015E-02 Ex_ueg -0.1292470E-02 Ec_ueg -0.3030171E-03 Delta_ex -0.1566059E-02 Delta_ec 0.8272365E-03 Delta_et -0.5308097E-02 Pxc 0.4265339E+01 Qxc -0.1893121E+01 3,-1 66 3 +1 0.209280 0.242909 0.484726 Rho 0.8164892E-02 |GRAD(Rho)| 0.1840531E-16 GRAD(Rho)x 0.6406957E-17 GRAD(Rho)y 0.1266484E-16 GRAD(Rho)z -0.1171785E-16 Laplacian 0.2788664E-01 (-1/4)Del**2(Rho)) -0.6971660E-02 Diamond 0.7246286E-03 Metallicity 0.8180899E+00 Ellipticity -0.1659157E+01 Gb(Abramov) 0.5598348E-02 Vb(Abramov) -0.4225035E-02 Hb(Abramov) 0.1373313E-02 Ex_ueg -0.1214280E-02 Ec_ueg -0.2855544E-03 Delta_ex -0.1271528E-02 Delta_ec 0.4176788E-03 Delta_et -0.2796049E-02 Pxc 0.4252361E+01 Qxc -0.3044272E+01 3,+1 67 3 -1 0.715422 0.426819 -2.735380 Rho 0.1200306E+00 |GRAD(Rho)| 0.2358706E-15 GRAD(Rho)x 0.1704772E-15 GRAD(Rho)y -0.1627320E-15 GRAD(Rho)z -0.9527427E-17 Laplacian 0.4457308E+00 (-1/4)Del**2(Rho)) -0.1114327E+00 Diamond 0.6957300E+00 Metallicity 0.4515372E+01 Ellipticity 0.7369674E-01 Gb(Abramov) 0.1581485E+00 Vb(Abramov) -0.2048643E+00 Hb(Abramov) -0.4671579E-01 Ex_ueg -0.4372947E-01 Ec_ueg -0.6553658E-02 Delta_ex -0.4541505E-01 Delta_ec 0.1204503E-01 Delta_et -0.1550080E+00 Pxc 0.6672528E+01 Qxc -0.3770439E+01 3,-1 68 3 -1 1.421223 1.402724 1.337528 Rho 0.1989291E+00 |GRAD(Rho)| 0.7146821E-15 GRAD(Rho)x -0.5447025E-15 GRAD(Rho)y 0.6806820E-16 GRAD(Rho)z -0.4576422E-15 Laplacian 0.8124351E+00 (-1/4)Del**2(Rho)) -0.2031088E+00 Diamond 0.2682441E+01 Metallicity 0.5749831E+01 Ellipticity 0.5036906E-01 Gb(Abramov) 0.3300461E+00 Vb(Abramov) -0.4569834E+00 Hb(Abramov) -0.1269373E+00 Ex_ueg -0.8576622E-01 Ec_ueg -0.1164638E-01 Delta_ex -0.9617721E-01 Delta_ec 0.2368898E-01 Delta_et -0.3410394E+00 Pxc 0.7364192E+01 Qxc -0.4059998E+01 3,-1 69 3 -1 -2.665612 1.003820 0.383917 Rho 0.1318405E+00 |GRAD(Rho)| 0.5676293E-12 GRAD(Rho)x -0.1102367E-12 GRAD(Rho)y -0.3878199E-12 GRAD(Rho)z 0.3995580E-12 Laplacian 0.4845060E+00 (-1/4)Del**2(Rho)) -0.1211265E+00 Diamond 0.8505330E+00 Metallicity 0.4857307E+01 Ellipticity 0.5349309E-01 Gb(Abramov) 0.1788091E+00 Vb(Abramov) -0.2364917E+00 Hb(Abramov) -0.5768260E-01 Ex_ueg -0.4955837E-01 Ec_ueg -0.7291389E-02 Delta_ex -0.5053508E-01 Delta_ec 0.1289053E-01 Delta_et -0.1687017E+00 Pxc 0.6796835E+01 Qxc -0.3920324E+01 3,-1 70 3 -1 -1.180088 0.869509 1.873550 Rho 0.5558640E-01 |GRAD(Rho)| 0.8009038E-16 GRAD(Rho)x 0.4276500E-16 GRAD(Rho)y 0.6407847E-16 GRAD(Rho)z -0.2189919E-16 Laplacian 0.2112018E+00 (-1/4)Del**2(Rho)) -0.5280045E-01 Diamond 0.1233803E+00 Metallicity 0.2641576E+01 Ellipticity 0.9717902E-02 Gb(Abramov) 0.5844637E-01 Vb(Abramov) -0.6409228E-01 Hb(Abramov) -0.5645915E-02 Ex_ueg -0.1566786E-01 Ec_ueg -0.2725919E-02 Delta_ex -0.1784633E-01 Delta_ec 0.6270231E-02 Delta_et -0.6794944E-01 Pxc 0.5747736E+01 Qxc -0.2846199E+01 3,-1 71 3 +1 -1.175197 1.162324 -1.493933 Rho 0.3142882E-01 |GRAD(Rho)| 0.3307262E-15 GRAD(Rho)x 0.2269369E-15 GRAD(Rho)y 0.1855684E-15 GRAD(Rho)z -0.1531138E-15 Laplacian 0.1280293E+00 (-1/4)Del**2(Rho)) -0.3200734E-01 Diamond 0.2421671E-01 Metallicity 0.1684678E+01 Ellipticity -0.1026844E+02 Gb(Abramov) 0.3032524E-01 Vb(Abramov) -0.2864313E-01 Hb(Abramov) 0.1682101E-02 Ex_ueg -0.7325249E-02 Ec_ueg -0.1417540E-02 Delta_ex -0.8569615E-02 Delta_ec 0.2353326E-02 Delta_et -0.2193586E-01 Pxc 0.5167578E+01 Qxc -0.3641491E+01 3,+1 72 3 -1 -1.565833 1.692271 0.463429 Rho 0.5378828E-01 |GRAD(Rho)| 0.1265620E-15 GRAD(Rho)x 0.1064818E-15 GRAD(Rho)y -0.4309479E-18 GRAD(Rho)z 0.6840596E-16 Laplacian 0.2080028E+00 (-1/4)Del**2(Rho)) -0.5200069E-01 Diamond 0.1159302E+00 Metallicity 0.2539161E+01 Ellipticity 0.5253270E-02 Gb(Abramov) 0.5667348E-01 Vb(Abramov) -0.6134627E-01 Hb(Abramov) -0.4672788E-02 Ex_ueg -0.1499576E-01 Ec_ueg -0.2625322E-02 Delta_ex -0.1741956E-01 Delta_ec 0.6158055E-02 Delta_et -0.6616552E-01 Pxc 0.5711972E+01 Qxc -0.2828744E+01 3,-1 73 3 -1 -0.535209 1.856801 -2.020218 Rho 0.1222516E+00 |GRAD(Rho)| 0.4456691E-13 GRAD(Rho)x -0.3538172E-13 GRAD(Rho)y -0.9721932E-14 GRAD(Rho)z 0.2529482E-13 Laplacian 0.4590256E+00 (-1/4)Del**2(Rho)) -0.1147564E+00 Diamond 0.7342151E+00 Metallicity 0.4520647E+01 Ellipticity 0.5413153E-01 Gb(Abramov) 0.1629665E+00 Vb(Abramov) -0.2111765E+00 Hb(Abramov) -0.4821006E-01 Ex_ueg -0.4481168E-01 Ec_ueg -0.6691675E-02 Delta_ex -0.4699750E-01 Delta_ec 0.1239258E-01 Delta_et -0.1600613E+00 Pxc 0.6696630E+01 Qxc -0.3792391E+01 3,-1 74 3 -1 -1.056283 -0.541482 1.811604 Rho 0.8287496E-01 |GRAD(Rho)| 0.8296903E-16 GRAD(Rho)x -0.8902316E-17 GRAD(Rho)y 0.8179628E-16 GRAD(Rho)z -0.1067600E-16 Laplacian 0.3241794E+00 (-1/4)Del**2(Rho)) -0.8104485E-01 Diamond 0.3190222E+00 Metallicity 0.3348626E+01 Ellipticity 0.3687720E-01 Gb(Abramov) 0.9926138E-01 Vb(Abramov) -0.1174779E+00 Hb(Abramov) -0.1821653E-01 Ex_ueg -0.2668596E-01 Ec_ueg -0.4299943E-02 Delta_ex -0.3020665E-01 Delta_ec 0.9321606E-02 Delta_et -0.1112459E+00 Pxc 0.6206120E+01 Qxc -0.3240499E+01 3,-1 75 3 -1 1.032259 1.343958 -0.023167 Rho 0.1545644E+00 |GRAD(Rho)| 0.2145525E-15 GRAD(Rho)x -0.2555432E-16 GRAD(Rho)y 0.5851134E-16 GRAD(Rho)z 0.2048320E-15 Laplacian 0.6649195E+00 (-1/4)Del**2(Rho)) -0.1662299E+00 Diamond 0.1623217E+01 Metallicity 0.4613459E+01 Ellipticity 0.5374072E-01 Gb(Abramov) 0.2386357E+00 Vb(Abramov) -0.3110415E+00 Hb(Abramov) -0.7240582E-01 Ex_ueg -0.6126293E-01 Ec_ueg -0.8736340E-02 Delta_ex -0.7410176E-01 Delta_ec 0.2061297E-01 Delta_et -0.2848424E+00 Pxc 0.7012425E+01 Qxc -0.3594910E+01 3,-1 76 3 -1 0.472470 -1.124719 1.697283 Rho 0.5946645E-01 |GRAD(Rho)| 0.9376050E-16 GRAD(Rho)x -0.8440514E-16 GRAD(Rho)y 0.1582856E-16 GRAD(Rho)z -0.3763325E-16 Laplacian 0.2381973E+00 (-1/4)Del**2(Rho)) -0.5954934E-01 Diamond 0.1532135E+00 Metallicity 0.2620976E+01 Ellipticity 0.1110080E-01 Gb(Abramov) 0.6571245E-01 Vb(Abramov) -0.7187556E-01 Hb(Abramov) -0.6163113E-02 Ex_ueg -0.1714277E-01 Ec_ueg -0.2944464E-02 Delta_ex -0.2049976E-01 Delta_ec 0.7110395E-02 Delta_et -0.7840940E-01 Pxc 0.5822036E+01 Qxc -0.2883069E+01 3,-1 77 3 -1 1.254282 -2.110599 2.461291 Rho 0.2119588E+00 |GRAD(Rho)| 0.7808535E-16 GRAD(Rho)x -0.3209238E-16 GRAD(Rho)y 0.6662422E-16 GRAD(Rho)z 0.2507218E-16 Laplacian 0.8048072E+00 (-1/4)Del**2(Rho)) -0.2012018E+00 Diamond 0.2441054E+01 Metallicity 0.6451694E+01 Ellipticity 0.1409282E-01 Gb(Abramov) 0.3504833E+00 Vb(Abramov) -0.4997647E+00 Hb(Abramov) -0.1492815E+00 Ex_ueg -0.9333697E-01 Ec_ueg -0.1252229E-01 Delta_ex -0.9409050E-01 Delta_ec 0.1831354E-01 Delta_et -0.2516725E+00 Pxc 0.7453669E+01 Qxc -0.5137755E+01 3,-1 78 3 -1 1.287454 -1.611426 -1.273727 Rho 0.5696619E-01 |GRAD(Rho)| 0.1870949E-15 GRAD(Rho)x -0.5734413E-16 GRAD(Rho)y -0.1662624E-15 GRAD(Rho)z -0.6381970E-16 Laplacian 0.2216542E+00 (-1/4)Del**2(Rho)) -0.5541354E-01 Diamond 0.1341039E+00 Metallicity 0.2621999E+01 Ellipticity 0.2101252E-01 Gb(Abramov) 0.6115807E-01 Vb(Abramov) -0.6690260E-01 Hb(Abramov) -0.5744530E-02 Ex_ueg -0.1618855E-01 Ec_ueg -0.2803410E-02 Delta_ex -0.1885486E-01 Delta_ec 0.6594066E-02 Delta_et -0.7191435E-01 Pxc 0.5774593E+01 Qxc -0.2859368E+01 3,-1 79 3 -1 2.657211 -1.782140 -1.723286 Rho 0.2114399E+00 |GRAD(Rho)| 0.1114133E-10 GRAD(Rho)x 0.4187909E-11 GRAD(Rho)y -0.9404496E-11 GRAD(Rho)z -0.4259833E-11 Laplacian 0.8010970E+00 (-1/4)Del**2(Rho)) -0.2002742E+00 Diamond 0.2423869E+01 Metallicity 0.6455148E+01 Ellipticity 0.1994482E-01 Gb(Abramov) 0.3489828E+00 Vb(Abramov) -0.4976914E+00 Hb(Abramov) -0.1487086E+00 Ex_ueg -0.9303240E-01 Ec_ueg -0.1248722E-01 Delta_ex -0.9360529E-01 Delta_ec 0.1825542E-01 Delta_et -0.2508865E+00 Pxc 0.7450209E+01 Qxc -0.5127533E+01 3,-1 80 3 -1 3.061096 -0.429912 -1.398854 Rho 0.2121252E+00 |GRAD(Rho)| 0.6716529E-15 GRAD(Rho)x 0.4999256E-15 GRAD(Rho)y 0.4472876E-15 GRAD(Rho)z -0.3355267E-16 Laplacian 0.8050174E+00 (-1/4)Del**2(Rho)) -0.2012544E+00 Diamond 0.2444273E+01 Metallicity 0.6458450E+01 Ellipticity 0.1425858E-01 Gb(Abramov) 0.3508014E+00 Vb(Abramov) -0.5003485E+00 Hb(Abramov) -0.1495471E+00 Ex_ueg -0.9343466E-01 Ec_ueg -0.1253353E-01 Delta_ex -0.9413583E-01 Delta_ec 0.1831737E-01 Delta_et -0.2517493E+00 Pxc 0.7454776E+01 Qxc -0.5139156E+01 3,-1 81 3 -1 0.737934 -0.740947 2.877953 Rho 0.1314704E+00 |GRAD(Rho)| 0.9038910E-12 GRAD(Rho)x -0.6405758E-12 GRAD(Rho)y 0.4175671E-12 GRAD(Rho)z 0.4819951E-12 Laplacian 0.4685229E+00 (-1/4)Del**2(Rho)) -0.1171307E+00 Diamond 0.8262994E+00 Metallicity 0.4999528E+01 Ellipticity 0.5186046E-01 Gb(Abramov) 0.1756869E+00 Vb(Abramov) -0.2342430E+00 Hb(Abramov) -0.5855614E-01 Ex_ueg -0.4937295E-01 Ec_ueg -0.7268127E-02 Delta_ex -0.4891331E-01 Delta_ec 0.1261353E-01 Delta_et -0.1652615E+00 Pxc 0.6793077E+01 Qxc -0.3877844E+01 3,-1 82 3 -1 -0.730877 -1.288533 0.337313 Rho 0.1553377E+00 |GRAD(Rho)| 0.3632237E-16 GRAD(Rho)x -0.1539408E-16 GRAD(Rho)y -0.1993947E-16 GRAD(Rho)z 0.2616781E-16 Laplacian 0.6684052E+00 (-1/4)Del**2(Rho)) -0.1671013E+00 Diamond 0.1642647E+01 Metallicity 0.4627731E+01 Ellipticity 0.5391409E-01 Gb(Abramov) 0.2402842E+00 Vb(Abramov) -0.3134670E+00 Hb(Abramov) -0.7318286E-01 Ex_ueg -0.6167192E-01 Ec_ueg -0.8786074E-02 Delta_ex -0.7458849E-01 Delta_ec 0.2071626E-01 Delta_et -0.2865635E+00 Pxc 0.7019281E+01 Qxc -0.3600480E+01 3,-1 83 3 -1 -0.288961 -1.888079 -0.866703 Rho 0.1991854E+00 |GRAD(Rho)| 0.2768540E-12 GRAD(Rho)x -0.2183044E-12 GRAD(Rho)y 0.1181235E-12 GRAD(Rho)z 0.1226302E-12 Laplacian 0.8134759E+00 (-1/4)Del**2(Rho)) -0.2033690E+00 Diamond 0.2689688E+01 Metallicity 0.5754810E+01 Ellipticity 0.5039577E-01 Gb(Abramov) 0.3306376E+00 Vb(Abramov) -0.4579063E+00 Hb(Abramov) -0.1272686E+00 Ex_ueg -0.8591356E-01 Ec_ueg -0.1166352E-01 Delta_ex -0.9632839E-01 Delta_ec 0.2370759E-01 Delta_et -0.3413598E+00 Pxc 0.7366006E+01 Qxc -0.4063187E+01 3,-1 84 3 -1 1.186876 2.641082 0.677765 Rho 0.2127925E+00 |GRAD(Rho)| 0.3342080E-15 GRAD(Rho)x 0.7550240E-16 GRAD(Rho)y 0.3241400E-15 GRAD(Rho)z -0.3045708E-16 Laplacian 0.8565253E+00 (-1/4)Del**2(Rho)) -0.2141313E+00 Diamond 0.3021894E+01 Metallicity 0.6101925E+01 Ellipticity 0.2935876E-02 Gb(Abramov) 0.3605231E+00 Vb(Abramov) -0.5069149E+00 Hb(Abramov) -0.1463918E+00 Ex_ueg -0.9382678E-01 Ec_ueg -0.1257865E-01 Delta_ex -0.1028110E+00 Delta_ec 0.2406220E-01 Delta_et -0.3482260E+00 Pxc 0.7459209E+01 Qxc -0.4272717E+01 3,-1 85 3 -1 -1.728712 2.071208 -0.961660 Rho 0.1329200E+00 |GRAD(Rho)| 0.2342652E-13 GRAD(Rho)x 0.1423659E-13 GRAD(Rho)y -0.1078497E-13 GRAD(Rho)z -0.1515934E-13 Laplacian 0.4883676E+00 (-1/4)Del**2(Rho)) -0.1220919E+00 Diamond 0.8663535E+00 Metallicity 0.4884842E+01 Ellipticity 0.5474577E-01 Gb(Abramov) 0.1807945E+00 Vb(Abramov) -0.2394972E+00 Hb(Abramov) -0.5870263E-01 Ex_ueg -0.5010015E-01 Ec_ueg -0.7359288E-02 Delta_ex -0.5104502E-01 Delta_ec 0.1298060E-01 Delta_et -0.1701301E+00 Pxc 0.6807744E+01 Qxc -0.3932408E+01 3,-1 86 3 -1 -3.183384 1.535032 -0.921373 Rho 0.2133720E+00 |GRAD(Rho)| 0.5213529E-15 GRAD(Rho)x 0.3855423E-15 GRAD(Rho)y 0.8147779E-16 GRAD(Rho)z 0.3413611E-15 Laplacian 0.8058673E+00 (-1/4)Del**2(Rho)) -0.2014668E+00 Diamond 0.2470565E+01 Metallicity 0.6514964E+01 Ellipticity 0.1645768E-01 Gb(Abramov) 0.3530694E+00 Vb(Abramov) -0.5046720E+00 Hb(Abramov) -0.1516026E+00 Ex_ueg -0.9416763E-01 Ec_ueg -0.1261785E-01 Delta_ex -0.9441758E-01 Delta_ec 0.1837766E-01 Delta_et -0.2529420E+00 Pxc 0.7463048E+01 Qxc -0.5137628E+01 3,-1 87 3 -1 1.892979 -1.275640 1.384401 Rho 0.1272865E+00 |GRAD(Rho)| 0.9964197E-12 GRAD(Rho)x 0.4042541E-12 GRAD(Rho)y -0.6641315E-13 GRAD(Rho)z -0.9083062E-12 Laplacian 0.5114571E+00 (-1/4)Del**2(Rho)) -0.1278643E+00 Diamond 0.8467353E+00 Metallicity 0.4339517E+01 Ellipticity 0.1928300E-01 Gb(Abramov) 0.1777210E+00 Vb(Abramov) -0.2275778E+00 Hb(Abramov) -0.4985676E-01 Ex_ueg -0.4728916E-01 Ec_ueg -0.7005800E-02 Delta_ex -0.5272447E-01 Delta_ec 0.1341203E-01 Delta_et -0.1739550E+00 Pxc 0.6750002E+01 Qxc -0.3931133E+01 3,-1 88 3 -1 2.220958 -1.121550 2.889302 Rho 0.2111966E+00 |GRAD(Rho)| 0.1888057E-12 GRAD(Rho)x 0.1044885E-12 GRAD(Rho)y 0.1548641E-12 GRAD(Rho)z 0.2732910E-13 Laplacian 0.8009453E+00 (-1/4)Del**2(Rho)) -0.2002363E+00 Diamond 0.2419839E+01 Metallicity 0.6443995E+01 Ellipticity 0.2003278E-01 Gb(Abramov) 0.3485445E+00 Vb(Abramov) -0.4968528E+00 Hb(Abramov) -0.1483082E+00 Ex_ueg -0.9288972E-01 Ec_ueg -0.1247079E-01 Delta_ex -0.9355845E-01 Delta_ec 0.1825541E-01 Delta_et -0.2508585E+00 Pxc 0.7448585E+01 Qxc -0.5124971E+01 3,-1 89 3 -1 2.282096 -1.175080 -0.350895 Rho 0.1272589E+00 |GRAD(Rho)| 0.4247189E-16 GRAD(Rho)x 0.8910787E-18 GRAD(Rho)y 0.2563122E-16 GRAD(Rho)z 0.3385421E-16 Laplacian 0.5109741E+00 (-1/4)Del**2(Rho)) -0.1277435E+00 Diamond 0.8458625E+00 Metallicity 0.4342049E+01 Ellipticity 0.1905592E-01 Gb(Abramov) 0.1776071E+00 Vb(Abramov) -0.2274707E+00 Hb(Abramov) -0.4986360E-01 Ex_ueg -0.4727549E-01 Ec_ueg -0.7004074E-02 Delta_ex -0.5267376E-01 Delta_ec 0.1340331E-01 Delta_et -0.1738418E+00 Pxc 0.6749714E+01 Qxc -0.3929905E+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 67 73 49 45 48 43 55 89 80 79 56 78 87 81 77 88 54 76 42 35 36 32 70 74 69 85 31 86 72 34 51 68 75 65 84 60 61 82 83 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 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 25 25 25 29 25 28 28 29 30 1.995278 1.985921 1.759798 1.766858 2.148381 2.314302 1.960694 1.955714 1.763938 1.765067 2.285767 2.300906 1.955553 1.962113 1.764241 1.765507 2.299601 2.279760 1.996492 1.984617 1.767201 1.760004 2.316412 2.146864 1.956983 1.953722 1.761963 1.761447 2.327555 2.313328 1.765294 1.699954 1.787606 3.163600 1.676138 1.767343 1.675438 1.785693 1.699483 1.996099 1.986691 1.759825 1.766981 2.148917 2.315096 1.961293 1.956414 1.763953 1.765106 2.286229 2.302006 1.956250 1.962715 1.764259 1.765548 2.300691 2.280220 1.997259 1.985425 1.767311 1.760031 2.317213 2.147394 1.957717 1.954437 1.761983 1.761475 2.328153 2.313920 1.765419 1.700089 1.787720 3.167100 1.676173 1.767473 1.675476 1.785798 1.699622 26 23 21 23 25 27 23 23 21 23 26 27 23 23 21 21 27 26 23 24 21 21 27 25 23 23 21 22 27 27 21 21 24 33 20 23 20 22 21 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 Mo O Mo O Mo O Mo O Mo O O O O O O O O O O O O O O O V O O V O O 2.2061 -0.9428 2.1508 -0.9425 2.1503 -0.9419 2.2050 -0.9582 2.1856 -0.9582 -0.7866 -0.7921 -0.7860 -0.7918 -0.7883 -0.7958 -0.7912 -0.7916 -0.7965 -0.7885 -1.0551 -0.9324 -1.1059 -0.9237 1.8942 -1.0588 -0.9212 1.8960 -1.1070 -0.9317 1.9937 1.9400 2.0076 1.9353 2.0075 1.9400 1.9938 1.9425 2.0030 1.9427 1.9593 1.9582 1.9594 1.9584 1.9607 1.9591 1.9601 1.9602 1.9590 1.9606 1.9490 1.9602 1.9443 1.9595 1.8990 1.9484 1.9597 1.8980 1.9444 1.9604 6.1055 4.9759 6.1266 4.9836 6.1267 4.9751 6.1057 4.9882 6.1146 4.9878 4.7993 4.8061 4.7986 4.8056 4.7991 4.8093 4.8029 4.8031 4.8101 4.7994 5.0818 4.9466 5.1355 4.9429 6.1667 5.0860 4.9401 6.1663 5.1361 4.9457 3.6948 0.0269 3.7150 0.0236 3.7155 0.0268 3.6955 0.0276 3.6969 0.0278 0.0280 0.0278 0.0280 0.0279 0.0285 0.0274 0.0282 0.0283 0.0273 0.0285 0.0244 0.0256 0.0261 0.0213 3.0401 0.0244 0.0214 3.0397 0.0264 0.0256 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 Mo O Mo O Mo O Mo O Mo O O O O O O O O O O O O O O O V O O V O O 3.140241 -1.209876 3.140643 -1.229161 3.141072 -1.208905 3.139743 -1.223334 3.127408 -1.223626 -1.072691 -1.075539 -1.072039 -1.075048 -1.068714 -1.079891 -1.073294 -1.073923 -1.080478 -1.069051 -1.155146 -1.057955 -1.191570 -1.026828 2.004654 -1.158638 -1.024740 2.005625 -1.191885 -1.057053 2.352513 -0.981881 2.358575 -0.942266 2.358639 -0.981052 2.352383 -0.969145 2.345793 -0.969487 -0.878849 -0.879682 -0.878237 -0.878682 -0.865793 -0.888813 -0.877107 -0.876999 -0.889459 -0.866236 -0.916569 -0.915048 -0.876652 -0.933893 1.568659 -0.918144 -0.931566 1.569131 -0.875897 -0.914237 2.441507 -1.047862 2.459264 -1.059958 2.458216 -1.044706 2.439709 -1.051995 2.434371 -1.052397 -0.881732 -0.860288 -0.882734 -0.857846 -0.859424 -0.883743 -0.868736 -0.870484 -0.883257 -0.858608 -0.959447 -0.927999 -0.933160 -0.902118 1.587465 -0.955978 -0.900614 1.589510 -0.938188 -0.928767 1.39020523 -4.48074352 -3.56196251 5.89044226 -4.90116129 20.50418142 10.20893480 19.32256845 15.84834879 -14.42140715 -172.5964 243.7942 -69.7622 -217.6003 -50.3625 -266.5272 Mar09-2024 14:35:12 Nodes: 1 Procs: 1 Mar09-2024 14:35:12 Nodes: 1 Procs: 1 0 Mar09-2024 14:35:13 Nodes: 1 Procs: 1 Mar09-2024 14:35:13 Nodes: 1 Procs: 1 Vanadium (TZP, 2p frozen) 0 Mar09-2024 14:35:14 Nodes: 1 Procs: 1 Mar09-2024 14:35:14 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar09-2024 14:35:15 Nodes: 1 Procs: 28 *** (NO TITLE) *** -6 -9.60928351 -9.78755739 -9.79089881 -9.79311569 -9.79348480 -9.79374393 -9.79418796 -9.79427456 -9.79445471 -9.79451978 -9.79463016 -9.79466472 -9.79469381 GEOMETRY CONVERGED