ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar11-2024 21:36:37 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.35 0.02 0.41 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 Mar11-2024 21:36:37 Nodes: 1 Procs: 1 Mar11-2024 21:36:37 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar11-2024 21:36:37 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.60 0.02 0.65 1 2 3 4 5 1 2 3 4 5 1 2.000 2.000 0.000 0.000 0.000 6.000 3.000 0.000 0.000 0.000 0.000 -173.942 -13.975 3.091 35.970 283.822 -124.292 -5.506 2.188 19.487 259.576 10.422 S S S S S P P P P P D S P S P P S D P S P S 1 1 2 2 3 3 1 4 4 5 5 2.00 6.00 2.00 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -173.9416 -124.2916 -13.9750 -5.5063 2.1878 3.0913 10.4217 19.4867 35.9696 259.5761 283.8222 1 P -0.0000 4.0000 9.0000 0.0000 0.0000 Mar11-2024 21:36:37 Nodes: 1 Procs: 1 Mar11-2024 21:36:37 Nodes: 1 Procs: 1 0 Mar11-2024 21:36:37 Nodes: 1 Procs: 1 Mar11-2024 21:36:38 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar11-2024 21:36:38 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.47 0.01 0.51 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 Mar11-2024 21:36:37 Nodes: 1 Procs: 1 Mar11-2024 21:36:37 Nodes: 1 Procs: 1 0 Mar11-2024 21:36:37 Nodes: 1 Procs: 1 Mar11-2024 21:36:38 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Mar11-2024 21:36:38 Nodes: 1 Procs: 1 Mar11-2024 21:36:39 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar11-2024 21:36:39 Hydrogen (TZP) kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 kimik2198 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.32 0.05 1.41 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 Mar11-2024 21:36:37 Nodes: 1 Procs: 1 Mar11-2024 21:36:37 Nodes: 1 Procs: 1 0 Mar11-2024 21:36:37 Nodes: 1 Procs: 1 Mar11-2024 21:36:38 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Mar11-2024 21:36:38 Nodes: 1 Procs: 1 Mar11-2024 21:36:39 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar11-2024 21:36:39 Nodes: 1 Procs: 1 Mar11-2024 21:36:40 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar11-2024 21:36:42 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 2181.5151609999994 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218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -8.358 -8.323 -8.260 -8.259 -8.242 -8.099 -8.097 -8.071 -7.261 -7.260 -5.131 -5.129 -4.644 -4.133 -4.132 -3.963 -3.809 -3.808 -3.779 -3.773 A A A A A A A A A A A A A A A A A A A A 0.00000000050947 0.00042416862626 0.00032592868024 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 74 74 74 74 74 74 74 74 74 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 15 1 1 1 0.390381 -2.344749 2.858153 -0.012965 2.303628 -2.546033 -0.010086 2.393943 2.788040 2.311635 -2.563165 0.022332 2.386468 2.772383 -0.021482 -2.353295 2.824218 0.399908 -2.550295 0.005979 2.347327 2.786589 -0.015855 2.395920 2.810759 0.365756 -2.344857 3.533812 -3.729465 -0.210717 3.496796 4.053963 0.223032 -3.519264 4.030371 0.051826 0.931089 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0.4361414E+07 3,-3 3 3 -3 -0.010086 2.393943 2.788040 Rho 0.4361414E+07 3,-3 4 3 -3 2.311635 -2.563165 0.022332 Rho 0.4361414E+07 3,-3 5 3 -3 2.386468 2.772383 -0.021482 Rho 0.4361414E+07 3,-3 6 3 -3 -2.353295 2.824218 0.399908 Rho 0.4361415E+07 3,-3 7 3 -3 -2.550295 0.005979 2.347327 Rho 0.4361414E+07 3,-3 8 3 -3 2.786589 -0.015855 2.395920 Rho 0.4361414E+07 3,-3 9 3 -3 2.810759 0.365756 -2.344857 Rho 0.4361415E+07 3,-3 10 3 -3 3.533812 -3.729465 -0.210717 Rho 0.3195261E+03 3,-3 11 3 -3 3.496796 4.053963 0.223032 Rho 0.3194782E+03 3,-3 12 3 -3 -3.519264 4.030371 0.051826 Rho 0.3194757E+03 3,-3 13 3 -3 0.931089 -0.868183 0.941863 Rho 0.3187798E+03 3,-3 14 3 -3 -0.913489 -0.917405 -0.880169 Rho 0.3190941E+03 3,-3 15 3 -3 0.915569 0.920964 -0.855617 Rho 0.3187797E+03 3,-3 16 3 -3 -0.865548 0.920444 0.949076 Rho 0.3187797E+03 3,-3 17 3 -3 -3.227763 -1.106813 0.987048 Rho 0.3187547E+03 3,-3 18 3 -3 2.722188 -1.203914 -1.305252 Rho 0.3187960E+03 3,-3 19 3 -3 4.072686 0.242805 3.497976 Rho 0.3194779E+03 3,-3 20 3 -3 3.077175 1.308071 1.128513 Rho 0.3188985E+03 3,-3 21 3 -3 0.249442 3.506907 4.064442 Rho 0.3194780E+03 3,-3 22 3 -3 1.320764 1.134708 3.083109 Rho 0.3188986E+03 3,-3 23 3 -3 -1.122265 0.931685 -3.206125 Rho 0.3187557E+03 3,-3 24 3 -3 -1.182017 -1.310067 2.768530 Rho 0.3187961E+03 3,-3 25 3 -3 -1.324318 2.730201 -1.176296 Rho 0.3187964E+03 3,-3 26 3 -3 -0.248016 3.519285 -3.718725 Rho 0.3195262E+03 3,-3 27 3 -3 1.132253 3.074384 1.312559 Rho 0.3188987E+03 3,-3 28 3 -3 0.938142 -3.243336 -1.072629 Rho 0.3187546E+03 3,-3 29 3 -3 3.354558 -1.492445 1.388185 Rho 0.3190102E+03 3,-3 30 3 -3 4.009810 0.008461 -3.515490 Rho 0.3194750E+03 3,-3 31 3 -3 3.539816 1.709829 -1.374188 Rho 0.3190798E+03 3,-3 32 3 -3 -3.330166 1.555103 1.357498 Rho 0.3189959E+03 3,-3 33 3 -3 1.735442 -1.362011 3.568096 Rho 0.3190796E+03 3,-3 34 3 -3 1.536623 1.312404 -3.325121 Rho 0.3189967E+03 3,-3 35 3 -3 -1.479575 1.384766 3.371933 Rho 0.3190100E+03 3,-3 36 3 -3 -3.711102 -0.219339 3.576035 Rho 0.3195264E+03 3,-3 37 3 -3 -1.366780 3.549781 1.733805 Rho 0.3190795E+03 3,-3 38 3 -3 1.332492 -3.330982 1.584882 Rho 0.3189958E+03 3,-3 39 3 -3 1.368406 3.340651 -1.491341 Rho 0.3190096E+03 3,-3 40 3 -3 0.045933 -3.505493 4.070402 Rho 0.3194751E+03 3,-3 41 3 -3 -0.055125 -0.058394 -0.032327 Rho 0.2439642E+04 3,-3 42 3 -3 -1.609003 1.069903 -4.046867 Rho 0.4484205E+00 3,-3 43 3 -3 -4.064808 -1.596466 1.136842 Rho 0.4483667E+00 3,-3 44 3 -3 1.080553 -4.083814 -1.558497 Rho 0.4484378E+00 3,-3 45 3 -1 -1.672275 0.453055 1.610978 Rho 0.5172928E-01 |GRAD(Rho)| 0.1542889E-15 GRAD(Rho)x 0.1083228E-15 GRAD(Rho)y 0.4721171E-16 GRAD(Rho)z -0.9920831E-16 Laplacian 0.1948619E+00 (-1/4)Del**2(Rho)) -0.4871549E-01 Diamond 0.1014159E+00 Metallicity 0.2539687E+01 Ellipticity 0.2841174E-01 Gb(Abramov) 0.5309734E-01 Vb(Abramov) -0.5747920E-01 Hb(Abramov) -0.4381854E-02 Ex_ueg -0.1423531E-01 Ec_ueg -0.2510683E-02 Delta_ex -0.1609370E-01 Delta_ec 0.5654748E-02 Delta_et -0.6011137E-01 Pxc 0.5669896E+01 Qxc -0.2846051E+01 3,-1 46 3 +1 -1.005211 1.266519 2.146223 Rho 0.2886725E-01 |GRAD(Rho)| 0.1074936E-15 GRAD(Rho)x 0.6494080E-17 GRAD(Rho)y -0.4273539E-16 GRAD(Rho)z -0.9841940E-16 Laplacian 0.1162172E+00 (-1/4)Del**2(Rho)) -0.2905429E-01 Diamond 0.1929977E-01 Metallicity 0.1610714E+01 Ellipticity -0.6304673E+01 Gb(Abramov) 0.2716922E-01 Vb(Abramov) -0.2528415E-01 Hb(Abramov) 0.1885070E-02 Ex_ueg -0.6540219E-02 Ec_ueg -0.1285328E-02 Delta_ex -0.7581477E-02 Delta_ec 0.2095293E-02 Delta_et -0.1913460E-01 Pxc 0.5088366E+01 Qxc -0.3618338E+01 3,+1 47 3 -1 -2.049139 -0.979602 0.124045 Rho 0.8127465E-02 |GRAD(Rho)| 0.3301762E-15 GRAD(Rho)x 0.2895876E-16 GRAD(Rho)y 0.1410234E-15 GRAD(Rho)z 0.2971365E-15 Laplacian 0.3421922E-01 (-1/4)Del**2(Rho)) -0.8554804E-02 Diamond 0.2125596E-02 Metallicity 0.6616093E+00 Ellipticity 0.2313104E+00 Gb(Abramov) 0.6646526E-02 Vb(Abramov) -0.4738247E-02 Hb(Abramov) 0.1908278E-02 Ex_ueg -0.1206865E-02 Ec_ueg -0.2838874E-03 Delta_ex -0.2161885E-02 Delta_ec 0.1589843E-02 Delta_et -0.9793938E-02 Pxc 0.4251208E+01 Qxc -0.1359811E+01 3,-1 48 3 +1 0.001939 0.009852 2.745080 Rho 0.3996573E-02 |GRAD(Rho)| 0.1446893E-15 GRAD(Rho)x -0.9568903E-16 GRAD(Rho)y 0.7578666E-16 GRAD(Rho)z -0.7768514E-16 Laplacian 0.1645093E-01 (-1/4)Del**2(Rho)) -0.4112732E-02 Diamond 0.2295752E-03 Metallicity 0.4216016E+00 Ellipticity -0.1326456E+01 Gb(Abramov) 0.3030811E-02 Vb(Abramov) -0.1948889E-02 Hb(Abramov) 0.1081922E-02 Ex_ueg -0.4684199E-03 Ec_ueg -0.1039901E-03 Delta_ex -0.7158482E-03 Delta_ec 0.3965117E-03 Delta_et -0.2063027E-02 Pxc 0.4504465E+01 Qxc -0.1805365E+01 3,+1 49 3 +1 -1.831974 -0.584431 0.510487 Rho 0.6845515E-02 |GRAD(Rho)| 0.8255479E-14 GRAD(Rho)x 0.5059884E-16 GRAD(Rho)y -0.5591870E-14 GRAD(Rho)z -0.6073004E-14 Laplacian 0.2906201E-01 (-1/4)Del**2(Rho)) -0.7265503E-02 Diamond 0.7462790E-03 Metallicity 0.5851911E+00 Ellipticity -0.1573735E+01 Gb(Abramov) 0.5552287E-02 Vb(Abramov) -0.3839070E-02 Hb(Abramov) 0.1713217E-02 Ex_ueg -0.9599750E-03 Ec_ueg -0.2271774E-03 Delta_ex -0.1361488E-02 Delta_ec 0.6010099E-03 Delta_et -0.3706724E-02 Pxc 0.4225663E+01 Qxc -0.2265335E+01 3,+1 50 3 -1 -1.500001 1.042814 -3.861485 Rho 0.3293074E+00 |GRAD(Rho)| 0.4286258E-15 GRAD(Rho)x 0.3548179E-15 GRAD(Rho)y -0.2150617E-17 GRAD(Rho)z 0.2404574E-15 Laplacian -0.1794876E+01 (-1/4)Del**2(Rho)) 0.4487189E+00 Diamond 0.6367557E+01 Metallicity -0.6029038E+01 Ellipticity 0.4919189E-02 Gb(Abramov) 0.1517446E+00 Vb(Abramov) -0.7522082E+00 Hb(Abramov) -0.6004635E+00 Ex_ueg -0.1679527E+00 Ec_ueg -0.2083188E-01 Delta_ex 0.1811963E+00 Delta_ec 0.6184510E-01 Delta_et -0.1488331E+01 Pxc 0.8062294E+01 Qxc 0.2929841E+01 3,-1 51 3 +3 2.562064 0.002115 0.016899 Rho 0.3976651E-02 |GRAD(Rho)| 0.5172512E-14 GRAD(Rho)x -0.1872552E-14 GRAD(Rho)y -0.4753744E-14 GRAD(Rho)z -0.8064405E-15 Laplacian 0.1639533E-01 (-1/4)Del**2(Rho)) -0.4098833E-02 Diamond 0.1800287E-03 Metallicity 0.4195226E+00 Ellipticity -0.7061075E+00 Gb(Abramov) 0.3019148E-02 Vb(Abramov) -0.1939462E-02 Hb(Abramov) 0.1079686E-02 Ex_ueg -0.4653092E-03 Ec_ueg -0.1031433E-03 Delta_ex -0.6531756E-03 Delta_ec 0.2888923E-03 Delta_et -0.1558090E-02 Pxc 0.4511290E+01 Qxc -0.2260966E+01 3,+3 52 3 +1 -2.062244 1.293860 1.115117 Rho 0.2836989E-01 |GRAD(Rho)| 0.2429403E-16 GRAD(Rho)x -0.1789381E-16 GRAD(Rho)y -0.1213599E-16 GRAD(Rho)z -0.1107832E-16 Laplacian 0.1149086E+00 (-1/4)Del**2(Rho)) -0.2872715E-01 Diamond 0.1900268E-01 Metallicity 0.1582547E+01 Ellipticity -0.7303276E+01 Gb(Abramov) 0.2672845E-01 Vb(Abramov) -0.2472974E-01 Hb(Abramov) 0.1998706E-02 Ex_ueg -0.6390408E-02 Ec_ueg -0.1259835E-02 Delta_ex -0.7495480E-02 Delta_ec 0.2132515E-02 Delta_et -0.1938419E-01 Pxc 0.5072417E+01 Qxc -0.3514854E+01 3,+1 53 3 -1 -0.985423 0.077605 -2.022812 Rho 0.8139946E-02 |GRAD(Rho)| 0.3454453E-15 GRAD(Rho)x 0.2010629E-15 GRAD(Rho)y 0.8522757E-16 GRAD(Rho)z 0.2676611E-15 Laplacian 0.3428775E-01 (-1/4)Del**2(Rho)) -0.8571938E-02 Diamond 0.2134451E-02 Metallicity 0.6619777E+00 Ellipticity 0.2293861E+00 Gb(Abramov) 0.6660364E-02 Vb(Abramov) -0.4748790E-02 Hb(Abramov) 0.1911574E-02 Ex_ueg -0.1209336E-02 Ec_ueg -0.2844433E-03 Delta_ex -0.2166908E-02 Delta_ec 0.1593199E-02 Delta_et -0.9819219E-02 Pxc 0.4251591E+01 Qxc -0.1360099E+01 3,-1 54 3 +1 -0.535486 -0.564712 1.588987 Rho 0.1028760E-01 |GRAD(Rho)| 0.2786079E-13 GRAD(Rho)x 0.1751080E-14 GRAD(Rho)y -0.2283832E-13 GRAD(Rho)z 0.1586091E-13 Laplacian 0.4451646E-01 (-1/4)Del**2(Rho)) -0.1112912E-01 Diamond 0.1561654E-02 Metallicity 0.7532673E+00 Ellipticity -0.1426664E+01 Gb(Abramov) 0.8816611E-02 Vb(Abramov) -0.6504105E-02 Hb(Abramov) 0.2312506E-02 Ex_ueg -0.1652483E-02 Ec_ueg -0.3811070E-03 Delta_ex -0.2143147E-02 Delta_ec 0.6519786E-03 Delta_et -0.4645555E-02 Pxc 0.4336008E+01 Qxc -0.3287144E+01 3,+1 55 3 +3 0.017685 0.014139 2.576869 Rho 0.3983434E-02 |GRAD(Rho)| 0.1046998E-17 GRAD(Rho)x -0.6403437E-18 GRAD(Rho)y -0.6931417E-18 GRAD(Rho)z -0.4535636E-18 Laplacian 0.1642813E-01 (-1/4)Del**2(Rho)) -0.4107031E-02 Diamond 0.1781752E-03 Metallicity 0.4198762E+00 Ellipticity -0.6715027E+00 Gb(Abramov) 0.3025428E-02 Vb(Abramov) -0.1943825E-02 Hb(Abramov) 0.1081603E-02 Ex_ueg -0.4663678E-03 Ec_ueg -0.1034316E-03 Delta_ex -0.6514257E-03 Delta_ec 0.2835702E-03 Delta_et -0.1534460E-02 Pxc 0.4508949E+01 Qxc -0.2297229E+01 3,+3 56 3 +1 -0.590081 0.467321 -1.810932 Rho 0.6852184E-02 |GRAD(Rho)| 0.3509932E-13 GRAD(Rho)x 0.3271193E-13 GRAD(Rho)y -0.6009497E-14 GRAD(Rho)z -0.1121509E-13 Laplacian 0.2912251E-01 (-1/4)Del**2(Rho)) -0.7280627E-02 Diamond 0.7490846E-03 Metallicity 0.5849239E+00 Ellipticity -0.1573068E+01 Gb(Abramov) 0.5563520E-02 Vb(Abramov) -0.3846413E-02 Hb(Abramov) 0.1717107E-02 Ex_ueg -0.9612220E-03 Ec_ueg -0.2274704E-03 Delta_ex -0.1364788E-02 Delta_ec 0.6025513E-03 Delta_et -0.3717081E-02 Pxc 0.4225702E+01 Qxc -0.2265016E+01 3,+1 57 3 +1 2.130344 -1.012122 1.278546 Rho 0.2887737E-01 |GRAD(Rho)| 0.2045618E-16 GRAD(Rho)x -0.2224745E-17 GRAD(Rho)y 0.1741149E-16 GRAD(Rho)z 0.1050456E-16 Laplacian 0.1162524E+00 (-1/4)Del**2(Rho)) -0.2906309E-01 Diamond 0.1930429E-01 Metallicity 0.1611168E+01 Ellipticity -0.6274762E+01 Gb(Abramov) 0.2717964E-01 Vb(Abramov) -0.2529620E-01 Hb(Abramov) 0.1883445E-02 Ex_ueg -0.6543275E-02 Ec_ueg -0.1285847E-02 Delta_ex -0.7583528E-02 Delta_ec 0.2094225E-02 Delta_et -0.1912668E-01 Pxc 0.5088688E+01 Qxc -0.3621161E+01 3,+1 58 3 +1 0.474718 -1.841114 -0.554648 Rho 0.6850339E-02 |GRAD(Rho)| 0.2058447E-15 GRAD(Rho)x 0.6754156E-16 GRAD(Rho)y 0.1196451E-15 GRAD(Rho)z 0.1532815E-15 Laplacian 0.2906515E-01 (-1/4)Del**2(Rho)) -0.7266287E-02 Diamond 0.7459775E-03 Metallicity 0.5858153E+00 Ellipticity -0.1572605E+01 Gb(Abramov) 0.5553641E-02 Vb(Abramov) -0.3840996E-02 Hb(Abramov) 0.1712645E-02 Ex_ueg -0.9608770E-03 Ec_ueg -0.2273893E-03 Delta_ex -0.1361187E-02 Delta_ec 0.5998835E-03 Delta_et -0.3701210E-02 Pxc 0.4225691E+01 Qxc -0.2269085E+01 3,+1 59 3 +3 1.121279 1.118065 1.128443 Rho 0.4358612E-02 |GRAD(Rho)| 0.1673267E-15 GRAD(Rho)x -0.3467418E-16 GRAD(Rho)y 0.3616183E-16 GRAD(Rho)z 0.1596504E-15 Laplacian 0.1784194E-01 (-1/4)Del**2(Rho)) -0.4460484E-02 Diamond 0.1120916E-03 Metallicity 0.4491777E+00 Ellipticity -0.1422751E-02 Gb(Abramov) 0.3307581E-02 Vb(Abramov) -0.2154678E-02 Hb(Abramov) 0.1152903E-02 Ex_ueg -0.5258348E-03 Ec_ueg -0.1194165E-03 Delta_ex -0.6033247E-03 Delta_ec 0.9617293E-04 Delta_et -0.6918533E-03 Pxc 0.4403367E+01 Qxc -0.6273332E+01 3,+3 60 3 +1 0.536961 1.736991 0.572203 Rho 0.7857635E-02 |GRAD(Rho)| 0.2166230E-14 GRAD(Rho)x -0.1771002E-16 GRAD(Rho)y -0.1421854E-14 GRAD(Rho)z -0.1634187E-14 Laplacian 0.3239360E-01 (-1/4)Del**2(Rho)) -0.8098401E-02 Diamond 0.7754047E-03 Metallicity 0.6606534E+00 Ellipticity -0.1366617E+01 Gb(Abramov) 0.6290640E-02 Vb(Abramov) -0.4482879E-02 Hb(Abramov) 0.1807761E-02 Ex_ueg -0.1153739E-02 Ec_ueg -0.2718880E-03 Delta_ex -0.1451043E-02 Delta_ec 0.4638231E-03 Delta_et -0.3090594E-02 Pxc 0.4243434E+01 Qxc -0.3128441E+01 3,+1 61 3 -1 0.083303 -2.059072 -0.944600 Rho 0.8132942E-02 |GRAD(Rho)| 0.3455317E-15 GRAD(Rho)x 0.3924304E-16 GRAD(Rho)y 0.2807813E-15 GRAD(Rho)z 0.1975196E-15 Laplacian 0.3424826E-01 (-1/4)Del**2(Rho)) -0.8562066E-02 Diamond 0.2128912E-02 Metallicity 0.6617908E+00 Ellipticity 0.2315569E+00 Gb(Abramov) 0.6652427E-02 Vb(Abramov) -0.4742787E-02 Hb(Abramov) 0.1909639E-02 Ex_ueg -0.1207949E-02 Ec_ueg -0.2841313E-03 Delta_ex -0.2163780E-02 Delta_ec 0.1590832E-02 Delta_et -0.9802157E-02 Pxc 0.4251376E+01 Qxc -0.1360156E+01 3,-1 62 3 +1 1.555071 -0.548428 -0.551560 Rho 0.1034621E-01 |GRAD(Rho)| 0.3703052E-16 GRAD(Rho)x 0.1356822E-17 GRAD(Rho)y -0.3327716E-16 GRAD(Rho)z 0.1618793E-16 Laplacian 0.4478822E-01 (-1/4)Del**2(Rho)) -0.1119706E-01 Diamond 0.1582546E-02 Metallicity 0.7558199E+00 Ellipticity -0.1427712E+01 Gb(Abramov) 0.8875197E-02 Vb(Abramov) -0.6553338E-02 Hb(Abramov) 0.2321859E-02 Ex_ueg -0.1665049E-02 Ec_ueg -0.3837729E-03 Delta_ex -0.2159054E-02 Delta_ec 0.6554059E-03 Delta_et -0.4677194E-02 Pxc 0.4338630E+01 Qxc -0.3294224E+01 3,+1 63 3 +1 1.739875 0.558719 0.545925 Rho 0.7865246E-02 |GRAD(Rho)| 0.1147623E-16 GRAD(Rho)x -0.8871032E-17 GRAD(Rho)y -0.7211329E-17 GRAD(Rho)z -0.1002660E-17 Laplacian 0.3244331E-01 (-1/4)Del**2(Rho)) -0.8110829E-02 Diamond 0.7778641E-03 Metallicity 0.6607063E+00 Ellipticity -0.1366715E+01 Gb(Abramov) 0.6300365E-02 Vb(Abramov) -0.4489901E-02 Hb(Abramov) 0.1810464E-02 Ex_ueg -0.1155229E-02 Ec_ueg -0.2722261E-03 Delta_ex -0.1453747E-02 Delta_ec 0.4647575E-03 Delta_et -0.3097417E-02 Pxc 0.4243639E+01 Qxc -0.3127968E+01 3,+1 64 3 +1 0.566420 0.538586 1.754912 Rho 0.7873543E-02 |GRAD(Rho)| 0.1082272E-16 GRAD(Rho)x -0.7674058E-18 GRAD(Rho)y -0.9953980E-17 GRAD(Rho)z -0.4178604E-17 Laplacian 0.3248700E-01 (-1/4)Del**2(Rho)) -0.8121750E-02 Diamond 0.7798839E-03 Metallicity 0.6609784E+00 Ellipticity -0.1366618E+01 Gb(Abramov) 0.6309217E-02 Vb(Abramov) -0.4496684E-02 Hb(Abramov) 0.1812533E-02 Ex_ueg -0.1156854E-02 Ec_ueg -0.2725946E-03 Delta_ex -0.1456014E-02 Delta_ec 0.4652512E-03 Delta_et -0.3101665E-02 Pxc 0.4243864E+01 Qxc -0.3129523E+01 3,+1 65 3 +1 1.257381 2.118335 -1.005675 Rho 0.2885111E-01 |GRAD(Rho)| 0.3206107E-13 GRAD(Rho)x 0.1983820E-13 GRAD(Rho)y 0.2221392E-13 GRAD(Rho)z 0.1187011E-13 Laplacian 0.1160903E+00 (-1/4)Del**2(Rho)) -0.2902257E-01 Diamond 0.1924579E-01 Metallicity 0.1610972E+01 Ellipticity -0.6254501E+01 Gb(Abramov) 0.2714081E-01 Vb(Abramov) -0.2525904E-01 Hb(Abramov) 0.1881765E-02 Ex_ueg -0.6535342E-02 Ec_ueg -0.1284499E-02 Delta_ex -0.7570446E-02 Delta_ec 0.2090110E-02 Delta_et -0.1908500E-01 Pxc 0.5087851E+01 Qxc -0.3622032E+01 3,+1 66 3 -1 1.821781 0.628648 -1.572874 Rho 0.4032596E-01 |GRAD(Rho)| 0.1037804E-15 GRAD(Rho)x 0.6180948E-16 GRAD(Rho)y 0.6771907E-16 GRAD(Rho)z 0.4862181E-16 Laplacian 0.1539505E+00 (-1/4)Del**2(Rho)) -0.3848761E-01 Diamond 0.5606505E-01 Metallicity 0.2122626E+01 Ellipticity 0.5885225E-01 Gb(Abramov) 0.3927421E-01 Vb(Abramov) -0.4006080E-01 Hb(Abramov) -0.7865949E-03 Ex_ueg -0.1021327E-01 Ec_ueg -0.1887558E-02 Delta_ex -0.1188332E-01 Delta_ec 0.4369171E-02 Delta_et -0.4349003E-01 Pxc 0.5410838E+01 Qxc -0.2719812E+01 3,-1 67 3 +1 1.271392 1.086748 -2.056713 Rho 0.2845903E-01 |GRAD(Rho)| 0.8076099E-16 GRAD(Rho)x 0.4816195E-16 GRAD(Rho)y 0.1305011E-16 GRAD(Rho)z -0.6350165E-16 Laplacian 0.1155035E+00 (-1/4)Del**2(Rho)) -0.2887588E-01 Diamond 0.1923514E-01 Metallicity 0.1582650E+01 Ellipticity -0.7519235E+01 Gb(Abramov) 0.2686732E-01 Vb(Abramov) -0.2485876E-01 Hb(Abramov) 0.2008560E-02 Ex_ueg -0.6417195E-02 Ec_ueg -0.1264400E-02 Delta_ex -0.7545271E-02 Delta_ec 0.2151954E-02 Delta_et -0.1957504E-01 Pxc 0.5075290E+01 Qxc -0.3506242E+01 3,+1 68 3 -1 1.595208 -2.947364 -0.565412 Rho 0.1664449E+00 |GRAD(Rho)| 0.4796010E-14 GRAD(Rho)x 0.3225691E-14 GRAD(Rho)y 0.2163661E-14 GRAD(Rho)z 0.2813396E-14 Laplacian 0.6621146E+00 (-1/4)Del**2(Rho)) -0.1655286E+00 Diamond 0.1550687E+01 Metallicity 0.5241604E+01 Ellipticity 0.1312447E+00 Gb(Abramov) 0.2549584E+00 Vb(Abramov) -0.3443881E+00 Hb(Abramov) -0.8942972E-01 Ex_ueg -0.6762061E-01 Ec_ueg -0.9504406E-02 Delta_ex -0.7322258E-01 Delta_ec 0.1683395E-01 Delta_et -0.2283994E+00 Pxc 0.7114659E+01 Qxc -0.4349696E+01 3,-1 69 3 -1 1.785127 -2.945055 0.854473 Rho 0.1242000E+00 |GRAD(Rho)| 0.1180054E-15 GRAD(Rho)x 0.1388456E-16 GRAD(Rho)y 0.1886512E-16 GRAD(Rho)z 0.1156573E-15 Laplacian 0.4805218E+00 (-1/4)Del**2(Rho)) -0.1201305E+00 Diamond 0.7894328E+00 Metallicity 0.4433734E+01 Ellipticity 0.1367413E-01 Gb(Abramov) 0.1688581E+00 Vb(Abramov) -0.2175857E+00 Hb(Abramov) -0.4872760E-01 Ex_ueg -0.4576647E-01 Ec_ueg -0.6813032E-02 Delta_ex -0.4946236E-01 Delta_ec 0.1306420E-01 Delta_et -0.1694365E+00 Pxc 0.6717489E+01 Qxc -0.3786098E+01 3,-1 70 3 -1 1.584212 -1.679857 0.472122 Rho 0.5186524E-01 |GRAD(Rho)| 0.5397759E-15 GRAD(Rho)x -0.2910659E-16 GRAD(Rho)y 0.5128314E-15 GRAD(Rho)z -0.1658757E-15 Laplacian 0.1954401E+00 (-1/4)Del**2(Rho)) -0.4886002E-01 Diamond 0.1020874E+00 Metallicity 0.2543276E+01 Ellipticity 0.2844659E-01 Gb(Abramov) 0.5328410E-01 Vb(Abramov) -0.5770818E-01 Hb(Abramov) -0.4424078E-02 Ex_ueg -0.1428522E-01 Ec_ueg -0.2518234E-02 Delta_ex -0.1615248E-01 Delta_ec 0.5671910E-02 Delta_et -0.6033475E-01 Pxc 0.5672713E+01 Qxc -0.2847803E+01 3,-1 71 3 -1 2.520866 -1.833767 -0.678366 Rho 0.1365506E+00 |GRAD(Rho)| 0.2944101E-12 GRAD(Rho)x -0.5068254E-13 GRAD(Rho)y -0.2145902E-12 GRAD(Rho)z 0.1950887E-12 Laplacian 0.5800329E+00 (-1/4)Del**2(Rho)) -0.1450082E+00 Diamond 0.1067850E+01 Metallicity 0.4301797E+01 Ellipticity 0.3303174E-01 Gb(Abramov) 0.2006382E+00 Vb(Abramov) -0.2562681E+00 Hb(Abramov) -0.5562992E-01 Ex_ueg -0.5193298E-01 Ec_ueg -0.7588200E-02 Delta_ex -0.6107842E-01 Delta_ec 0.1541926E-01 Delta_et -0.2031681E+00 Pxc 0.6843913E+01 Qxc -0.3961177E+01 3,-1 72 3 -1 2.989154 3.467715 0.110710 Rho 0.2606669E+00 |GRAD(Rho)| 0.1959753E-10 GRAD(Rho)x 0.1270854E-10 GRAD(Rho)y 0.1465409E-10 GRAD(Rho)z 0.2795268E-11 Laplacian 0.9322819E+00 (-1/4)Del**2(Rho)) -0.2330705E+00 Diamond 0.3630763E+01 Metallicity 0.7862167E+01 Ellipticity 0.5338583E-02 Gb(Abramov) 0.4607868E+00 Vb(Abramov) -0.6885032E+00 Hb(Abramov) -0.2277163E+00 Ex_ueg -0.1229795E+00 Ec_ueg -0.1587944E-01 Delta_ex -0.1150531E+00 Delta_ec 0.1999047E-01 Delta_et -0.2769493E+00 Pxc 0.7744575E+01 Qxc -0.5755397E+01 3,-1 73 3 -1 2.971350 2.194203 -0.735988 Rho 0.1018106E+00 |GRAD(Rho)| 0.3006773E-14 GRAD(Rho)x 0.2103213E-14 GRAD(Rho)y 0.1556952E-14 GRAD(Rho)z -0.1480905E-14 Laplacian 0.4103664E+00 (-1/4)Del**2(Rho)) -0.1025916E+00 Diamond 0.5262126E+00 Metallicity 0.3727603E+01 Ellipticity 0.2486588E-01 Gb(Abramov) 0.1321312E+00 Vb(Abramov) -0.1616708E+00 Hb(Abramov) -0.2953959E-01 Ex_ueg -0.3511093E-01 Ec_ueg -0.5434861E-02 Delta_ex -0.4023684E-01 Delta_ec 0.1153678E-01 Delta_et -0.1439941E+00 Pxc 0.6460318E+01 Qxc -0.3487699E+01 3,-1 74 3 +1 1.811097 1.806637 1.809303 Rho 0.1208342E-01 |GRAD(Rho)| 0.2390160E-16 GRAD(Rho)x 0.1000096E-16 GRAD(Rho)y -0.1920567E-16 GRAD(Rho)z 0.1011975E-16 Laplacian 0.6051929E-01 (-1/4)Del**2(Rho)) -0.1512982E-01 Diamond 0.2454624E-02 Metallicity 0.7244959E+00 Ellipticity -0.1246527E+01 Gb(Abramov) 0.1191346E-01 Vb(Abramov) -0.8697106E-02 Hb(Abramov) 0.3216359E-02 Ex_ueg -0.2047882E-02 Ec_ueg -0.4634214E-03 Delta_ex -0.2982081E-02 Delta_ec 0.7888397E-03 Delta_et -0.5922484E-02 Pxc 0.4419050E+01 Qxc -0.3780338E+01 3,+1 75 3 -1 -1.582586 1.830723 0.659733 Rho 0.3994168E-01 |GRAD(Rho)| 0.1294352E-14 GRAD(Rho)x -0.8907822E-15 GRAD(Rho)y 0.8965223E-15 GRAD(Rho)z -0.2794679E-15 Laplacian 0.1522183E+00 (-1/4)Del**2(Rho)) -0.3805457E-01 Diamond 0.5466827E-01 Metallicity 0.2112792E+01 Ellipticity 0.6045462E-01 Gb(Abramov) 0.3876995E-01 Vb(Abramov) -0.3948533E-01 Hb(Abramov) -0.7153778E-03 Ex_ueg -0.1008371E-01 Ec_ueg -0.1866939E-02 Delta_ex -0.1171867E-01 Delta_ec 0.4315269E-02 Delta_et -0.4284358E-01 Pxc 0.5401197E+01 Qxc -0.2715629E+01 3,-1 76 3 -1 -2.932941 -0.591299 1.638069 Rho 0.1664805E+00 |GRAD(Rho)| 0.3256439E-15 GRAD(Rho)x 0.2068116E-16 GRAD(Rho)y -0.1591880E-15 GRAD(Rho)z -0.2833291E-15 Laplacian 0.6624616E+00 (-1/4)Del**2(Rho)) -0.1656154E+00 Diamond 0.1551768E+01 Metallicity 0.5240723E+01 Ellipticity 0.1312865E+00 Gb(Abramov) 0.2550677E+00 Vb(Abramov) -0.3445200E+00 Hb(Abramov) -0.8945228E-01 Ex_ueg -0.6763987E-01 Ec_ueg -0.9506717E-02 Delta_ex -0.7326372E-01 Delta_ec 0.1683987E-01 Delta_et -0.2284807E+00 Pxc 0.7114956E+01 Qxc -0.4350610E+01 3,-1 77 3 +1 0.001246 2.719824 0.002464 Rho 0.3986367E-02 |GRAD(Rho)| 0.1604035E-12 GRAD(Rho)x 0.2704853E-13 GRAD(Rho)y -0.1433394E-12 GRAD(Rho)z 0.6671918E-13 Laplacian 0.1640999E-01 (-1/4)Del**2(Rho)) -0.4102498E-02 Diamond 0.2282233E-03 Metallicity 0.4208561E+00 Ellipticity -0.1323122E+01 Gb(Abramov) 0.3022759E-02 Vb(Abramov) -0.1943020E-02 Hb(Abramov) 0.1079739E-02 Ex_ueg -0.4668257E-03 Ec_ueg -0.1035563E-03 Delta_ex -0.7137011E-03 Delta_ec 0.3955369E-03 Delta_et -0.2056408E-02 Pxc 0.4507942E+01 Qxc -0.1804386E+01 3,+1 78 3 -1 -1.816246 -0.688661 2.562088 Rho 0.1362881E+00 |GRAD(Rho)| 0.2730312E-15 GRAD(Rho)x -0.1742719E-15 GRAD(Rho)y 0.1412715E-15 GRAD(Rho)z -0.1556203E-15 Laplacian 0.5788705E+00 (-1/4)Del**2(Rho)) -0.1447176E+00 Diamond 0.1063312E+01 Metallicity 0.4296635E+01 Ellipticity 0.3328922E-01 Gb(Abramov) 0.2001115E+00 Vb(Abramov) -0.2555055E+00 Hb(Abramov) -0.5539392E-01 Ex_ueg -0.5179992E-01 Ec_ueg -0.7571621E-02 Delta_ex -0.6092841E-01 Delta_ec 0.1539672E-01 Delta_et -0.2028111E+00 Pxc 0.6841325E+01 Qxc -0.3957234E+01 3,-1 79 3 +1 -0.570642 1.558145 -0.523818 Rho 0.1026605E-01 |GRAD(Rho)| 0.5216049E-17 GRAD(Rho)x -0.2142597E-17 GRAD(Rho)y 0.8979813E-18 GRAD(Rho)z 0.4670125E-17 Laplacian 0.4440580E-01 (-1/4)Del**2(Rho)) -0.1110145E-01 Diamond 0.1552691E-02 Metallicity 0.7525108E+00 Ellipticity -0.1425898E+01 Gb(Abramov) 0.8793293E-02 Vb(Abramov) -0.6485137E-02 Hb(Abramov) 0.2308157E-02 Ex_ueg -0.1647871E-02 Ec_ueg -0.3801276E-03 Delta_ex -0.2136452E-02 Delta_ec 0.6499587E-03 Delta_et -0.4628963E-02 Pxc 0.4335046E+01 Qxc -0.3287057E+01 3,+1 80 3 -1 -0.797496 1.847745 3.080260 Rho 0.1695778E+00 |GRAD(Rho)| 0.6875210E-15 GRAD(Rho)x -0.5679593E-15 GRAD(Rho)y -0.3732095E-15 GRAD(Rho)z 0.1040292E-15 Laplacian 0.6572304E+00 (-1/4)Del**2(Rho)) -0.1643076E+00 Diamond 0.1552244E+01 Metallicity 0.5447247E+01 Ellipticity 0.4058687E-01 Gb(Abramov) 0.2587091E+00 Vb(Abramov) -0.3531105E+00 Hb(Abramov) -0.9440147E-01 Ex_ueg -0.6932294E-01 Ec_ueg -0.9708337E-02 Delta_ex -0.7283458E-01 Delta_ec 0.1630074E-01 Delta_et -0.2208052E+00 Pxc 0.7140557E+01 Qxc -0.4468177E+01 3,-1 81 3 -1 0.812490 1.770770 -2.933844 Rho 0.1241553E+00 |GRAD(Rho)| 0.3463758E-15 GRAD(Rho)x -0.2764309E-15 GRAD(Rho)y 0.2086412E-15 GRAD(Rho)z 0.5570089E-17 Laplacian 0.4801400E+00 (-1/4)Del**2(Rho)) -0.1200350E+00 Diamond 0.7884796E+00 Metallicity 0.4434594E+01 Ellipticity 0.1358444E-01 Gb(Abramov) 0.1687411E+00 Vb(Abramov) -0.2174472E+00 Hb(Abramov) -0.4870608E-01 Ex_ueg -0.4574447E-01 Ec_ueg -0.6810240E-02 Delta_ex -0.4941901E-01 Delta_ec 0.1305529E-01 Delta_et -0.1693109E+00 Pxc 0.6717012E+01 Qxc -0.3785364E+01 3,-1 82 3 -1 0.441500 1.575334 -1.664839 Rho 0.5168126E-01 |GRAD(Rho)| 0.1291663E-15 GRAD(Rho)x -0.1312943E-16 GRAD(Rho)y 0.9076890E-16 GRAD(Rho)z -0.9095355E-16 Laplacian 0.1947324E+00 (-1/4)Del**2(Rho)) -0.4868311E-01 Diamond 0.1012234E+00 Metallicity 0.2537446E+01 Ellipticity 0.2848475E-01 Gb(Abramov) 0.5304387E-01 Vb(Abramov) -0.5740462E-01 Hb(Abramov) -0.4360753E-02 Ex_ueg -0.1421770E-01 Ec_ueg -0.2508017E-02 Delta_ex -0.1607933E-01 Delta_ec 0.5651239E-02 Delta_et -0.6005976E-01 Pxc 0.5668900E+01 Qxc -0.2845275E+01 3,-1 83 3 +3 0.006291 2.553688 0.019260 Rho 0.3973709E-02 |GRAD(Rho)| 0.1120569E-15 GRAD(Rho)x -0.1111990E-15 GRAD(Rho)y -0.1334347E-16 GRAD(Rho)z 0.3670711E-17 Laplacian 0.1638663E-01 (-1/4)Del**2(Rho)) -0.4096659E-02 Diamond 0.1775951E-03 Metallicity 0.4192280E+00 Ellipticity -0.6750832E+00 Gb(Abramov) 0.3017345E-02 Vb(Abramov) -0.1938031E-02 Hb(Abramov) 0.1079314E-02 Ex_ueg -0.4648504E-03 Ec_ueg -0.1030183E-03 Delta_ex -0.6499985E-03 Delta_ec 0.2838773E-03 Delta_et -0.1534304E-02 Pxc 0.4512311E+01 Qxc -0.2289717E+01 3,+3 84 3 -1 0.705637 1.719320 2.927967 Rho 0.1718034E+00 |GRAD(Rho)| 0.1683339E-13 GRAD(Rho)x -0.6899808E-14 GRAD(Rho)y 0.1506130E-13 GRAD(Rho)z -0.2985432E-14 Laplacian 0.7289487E+00 (-1/4)Del**2(Rho)) -0.1822372E+00 Diamond 0.1735607E+01 Metallicity 0.5019217E+01 Ellipticity 0.2511492E-01 Gb(Abramov) 0.2739394E+00 Vb(Abramov) -0.3656417E+00 Hb(Abramov) -0.9170227E-01 Ex_ueg -0.7053872E-01 Ec_ueg -0.9853564E-02 Delta_ex -0.8093610E-01 Delta_ec 0.1782308E-01 Delta_et -0.2412549E+00 Pxc 0.7158701E+01 Qxc -0.4541083E+01 3,-1 85 3 +1 1.430424 -1.012817 2.198358 Rho 0.2151566E-01 |GRAD(Rho)| 0.1177271E-13 GRAD(Rho)x 0.1023567E-13 GRAD(Rho)y -0.2057292E-14 GRAD(Rho)z -0.5440160E-14 Laplacian 0.7586977E-01 (-1/4)Del**2(Rho)) -0.1896744E-01 Diamond 0.6841999E-02 Metallicity 0.1511711E+01 Ellipticity -0.2372102E+01 Gb(Abramov) 0.1742384E-01 Vb(Abramov) -0.1588024E-01 Hb(Abramov) 0.1543599E-02 Ex_ueg -0.4419684E-02 Ec_ueg -0.9149359E-03 Delta_ex -0.4371034E-02 Delta_ec 0.9961865E-03 Delta_et -0.8569046E-02 Pxc 0.4830594E+01 Qxc -0.4387767E+01 3,+1 86 3 -1 0.720025 2.831783 -1.972900 Rho 0.1166623E+00 |GRAD(Rho)| 0.9475088E-16 GRAD(Rho)x -0.9359375E-16 GRAD(Rho)y -0.1458930E-16 GRAD(Rho)z -0.2256496E-17 Laplacian 0.4681338E+00 (-1/4)Del**2(Rho)) -0.1170335E+00 Diamond 0.7067476E+00 Metallicity 0.4100099E+01 Ellipticity 0.2094446E-01 Gb(Abramov) 0.1579971E+00 Vb(Abramov) -0.1989607E+00 Hb(Abramov) -0.4096363E-01 Ex_ueg -0.4210102E-01 Ec_ueg -0.6345011E-02 Delta_ex -0.4738519E-01 Delta_ec 0.1274998E-01 Delta_et -0.1632757E+00 Pxc 0.6635295E+01 Qxc -0.3716493E+01 3,-1 87 3 -1 0.592323 2.742870 1.999514 Rho 0.1239849E+00 |GRAD(Rho)| 0.8488180E-16 GRAD(Rho)x 0.6776941E-16 GRAD(Rho)y 0.2120970E-17 GRAD(Rho)z 0.5106592E-16 Laplacian 0.5194985E+00 (-1/4)Del**2(Rho)) -0.1298746E+00 Diamond 0.8510967E+00 Metallicity 0.4089251E+01 Ellipticity 0.3610479E-01 Gb(Abramov) 0.1750981E+00 Vb(Abramov) -0.2203215E+00 Hb(Abramov) -0.4522345E-01 Ex_ueg -0.4566081E-01 Ec_ueg -0.6799622E-02 Delta_ex -0.5344471E-01 Delta_ec 0.1411600E-01 Delta_et -0.1829996E+00 Pxc 0.6715199E+01 Qxc -0.3786109E+01 3,-1 88 3 -1 0.130251 2.998055 3.480561 Rho 0.2606306E+00 |GRAD(Rho)| 0.6690643E-13 GRAD(Rho)x 0.4917155E-14 GRAD(Rho)y -0.3981364E-13 GRAD(Rho)z -0.5354593E-13 Laplacian 0.9322055E+00 (-1/4)Del**2(Rho)) -0.2330514E+00 Diamond 0.3629747E+01 Metallicity 0.7860991E+01 Ellipticity 0.5359066E-02 Gb(Abramov) 0.4607034E+00 Vb(Abramov) -0.6883554E+00 Hb(Abramov) -0.2276520E+00 Ex_ueg -0.1229567E+00 Ec_ueg -0.1587690E-01 Delta_ex -0.1150389E+00 Delta_ec 0.1998876E-01 Delta_et -0.2769206E+00 Pxc 0.7744381E+01 Qxc -0.5755182E+01 3,-1 89 3 -1 2.214289 -0.727148 2.990824 Rho 0.1016679E+00 |GRAD(Rho)| 0.5178213E-12 GRAD(Rho)x 0.2676289E-12 GRAD(Rho)y 0.3377578E-12 GRAD(Rho)z -0.2871120E-12 Laplacian 0.4099062E+00 (-1/4)Del**2(Rho)) -0.1024765E+00 Diamond 0.5247296E+00 Metallicity 0.3723072E+01 Ellipticity 0.2490410E-01 Gb(Abramov) 0.1319056E+00 Vb(Abramov) -0.1613347E+00 Hb(Abramov) -0.2942908E-01 Ex_ueg -0.3504531E-01 Ec_ueg -0.5426195E-02 Delta_ex -0.4017852E-01 Delta_ec 0.1152729E-01 Delta_et -0.1438354E+00 Pxc 0.6458543E+01 Qxc -0.3485514E+01 3,-1 90 3 -1 1.621187 1.810333 -0.436605 Rho 0.3758851E-01 |GRAD(Rho)| 0.4398215E-14 GRAD(Rho)x -0.3734780E-14 GRAD(Rho)y -0.2092281E-14 GRAD(Rho)z -0.1008995E-14 Laplacian 0.1403118E+00 (-1/4)Del**2(Rho)) -0.3507796E-01 Diamond 0.4587734E-01 Metallicity 0.2071464E+01 Ellipticity 0.9892775E-01 Gb(Abramov) 0.3549576E-01 Vb(Abramov) -0.3591357E-01 Hb(Abramov) -0.4178045E-03 Ex_ueg -0.9299479E-02 Ec_ueg -0.1741278E-02 Delta_ex -0.1060675E-01 Delta_ec 0.3920974E-02 Delta_et -0.3829746E-01 Pxc 0.5340606E+01 Qxc -0.2705132E+01 3,-1 91 3 +1 2.172014 1.416513 -1.009489 Rho 0.2159301E-01 |GRAD(Rho)| 0.2110923E-14 GRAD(Rho)x 0.1660225E-14 GRAD(Rho)y 0.1270063E-14 GRAD(Rho)z -0.2942576E-15 Laplacian 0.7608882E-01 (-1/4)Del**2(Rho)) -0.1902221E-01 Diamond 0.6868490E-02 Metallicity 0.1516402E+01 Ellipticity -0.2359996E+01 Gb(Abramov) 0.1748902E-01 Vb(Abramov) -0.1595584E-01 Hb(Abramov) 0.1533184E-02 Ex_ueg -0.4440883E-02 Ec_ueg -0.9187567E-03 Delta_ex -0.4384356E-02 Delta_ec 0.9926070E-03 Delta_et -0.8547937E-02 Pxc 0.4833579E+01 Qxc -0.4417011E+01 3,+1 92 3 -1 1.714586 2.916051 0.696076 Rho 0.1718103E+00 |GRAD(Rho)| 0.1738975E-12 GRAD(Rho)x 0.1204026E-12 GRAD(Rho)y -0.5624231E-14 GRAD(Rho)z -0.1253472E-12 Laplacian 0.7289247E+00 (-1/4)Del**2(Rho)) -0.1822312E+00 Diamond 0.1735605E+01 Metallicity 0.5019715E+01 Ellipticity 0.2512438E-01 Gb(Abramov) 0.2739456E+00 Vb(Abramov) -0.3656599E+00 Hb(Abramov) -0.9171438E-01 Ex_ueg -0.7054246E-01 Ec_ueg -0.9854011E-02 Delta_ex -0.8093401E-01 Delta_ec 0.1782189E-01 Delta_et -0.2412386E+00 Pxc 0.7158756E+01 Qxc -0.4541269E+01 3,-1 93 3 -1 1.835607 3.056222 -0.808873 Rho 0.1694454E+00 |GRAD(Rho)| 0.6536847E-15 GRAD(Rho)x -0.2044534E-15 GRAD(Rho)y 0.1201160E-15 GRAD(Rho)z -0.6091590E-15 Laplacian 0.6568007E+00 (-1/4)Del**2(Rho)) -0.1642002E+00 Diamond 0.1549736E+01 Metallicity 0.5443722E+01 Ellipticity 0.4051368E-01 Gb(Abramov) 0.2584435E+00 Vb(Abramov) -0.3526868E+00 Hb(Abramov) -0.9424330E-01 Ex_ueg -0.6925081E-01 Ec_ueg -0.9699710E-02 Delta_ex -0.7277245E-01 Delta_ec 0.1629275E-01 Delta_et -0.2206749E+00 Pxc 0.7139472E+01 Qxc -0.4466554E+01 3,-1 94 3 -1 2.975789 -3.195535 -0.102353 Rho 0.2654489E+00 |GRAD(Rho)| 0.6718654E-14 GRAD(Rho)x -0.4550180E-14 GRAD(Rho)y 0.4942444E-14 GRAD(Rho)z 0.9180482E-16 Laplacian 0.9808963E+00 (-1/4)Del**2(Rho)) -0.2452241E+00 Diamond 0.3904366E+01 Metallicity 0.7702379E+01 Ellipticity 0.1068984E-02 Gb(Abramov) 0.4782842E+00 Vb(Abramov) -0.7113443E+00 Hb(Abramov) -0.2330601E+00 Ex_ueg -0.1259968E+00 Ec_ueg -0.1621604E-01 Delta_ex -0.1216337E+00 Delta_ec 0.2091154E-01 Delta_et -0.2897266E+00 Pxc 0.7769886E+01 Qxc -0.5816581E+01 3,-1 95 3 +1 1.091130 -2.062816 1.323750 Rho 0.2838448E-01 |GRAD(Rho)| 0.4973360E-16 GRAD(Rho)x 0.2155520E-16 GRAD(Rho)y -0.1729766E-16 GRAD(Rho)z 0.4134725E-16 Laplacian 0.1149537E+00 (-1/4)Del**2(Rho)) -0.2873843E-01 Diamond 0.1901531E-01 Metallicity 0.1583282E+01 Ellipticity -0.7285624E+01 Gb(Abramov) 0.2674246E-01 Vb(Abramov) -0.2474649E-01 Hb(Abramov) 0.1995969E-02 Ex_ueg -0.6394789E-02 Ec_ueg -0.1260582E-02 Delta_ex -0.7498686E-02 Delta_ec 0.2131996E-02 Delta_et -0.1938211E-01 Pxc 0.5072888E+01 Qxc -0.3517213E+01 3,+1 96 3 -1 3.460852 0.171719 -2.980078 Rho 0.2600451E+00 |GRAD(Rho)| 0.1334799E-14 GRAD(Rho)x 0.7530868E-15 GRAD(Rho)y -0.3439631E-15 GRAD(Rho)z -0.1047014E-14 Laplacian 0.9418687E+00 (-1/4)Del**2(Rho)) -0.2354672E+00 Diamond 0.3647088E+01 Metallicity 0.7751231E+01 Ellipticity 0.6099504E-02 Gb(Abramov) 0.4611716E+00 Vb(Abramov) -0.6868759E+00 Hb(Abramov) -0.2257044E+00 Ex_ueg -0.1225886E+00 Ec_ueg -0.1583577E-01 Delta_ex -0.1161129E+00 Delta_ec 0.2012153E-01 Delta_et -0.2783201E+00 Pxc 0.7741245E+01 Qxc -0.5770581E+01 3,-1 97 3 -1 3.484361 0.124006 2.994116 Rho 0.2605874E+00 |GRAD(Rho)| 0.6375590E-15 GRAD(Rho)x 0.5473053E-15 GRAD(Rho)y 0.1012374E-15 GRAD(Rho)z 0.3109492E-15 Laplacian 0.9320702E+00 (-1/4)Del**2(Rho)) -0.2330176E+00 Diamond 0.3628392E+01 Metallicity 0.7859955E+01 Ellipticity 0.5385234E-02 Gb(Abramov) 0.4605963E+00 Vb(Abramov) -0.6881751E+00 Hb(Abramov) -0.2275787E+00 Ex_ueg -0.1229295E+00 Ec_ueg -0.1587386E-01 Delta_ex -0.1150167E+00 Delta_ec 0.1998601E-01 Delta_et -0.2768779E+00 Pxc 0.7744149E+01 Qxc -0.5754861E+01 3,-1 98 3 -1 -1.968851 0.737468 2.868728 Rho 0.1165681E+00 |GRAD(Rho)| 0.8293969E-15 GRAD(Rho)x -0.4098216E-15 GRAD(Rho)y -0.5934245E-15 GRAD(Rho)z -0.4096251E-15 Laplacian 0.4677769E+00 (-1/4)Del**2(Rho)) -0.1169442E+00 Diamond 0.7055484E+00 Metallicity 0.4097706E+01 Ellipticity 0.2100607E-01 Gb(Abramov) 0.1578300E+00 Vb(Abramov) -0.1987158E+00 Hb(Abramov) -0.4088577E-01 Ex_ueg -0.4205570E-01 Ec_ueg -0.6339187E-02 Delta_ex -0.4734036E-01 Delta_ec 0.1274326E-01 Delta_et -0.1631669E+00 Pxc 0.6634242E+01 Qxc -0.3714932E+01 3,-1 99 3 +1 -1.012249 2.179779 1.439386 Rho 0.2155031E-01 |GRAD(Rho)| 0.1453897E-13 GRAD(Rho)x 0.8481446E-14 GRAD(Rho)y -0.2531034E-15 GRAD(Rho)z 0.1180604E-13 Laplacian 0.7602771E-01 (-1/4)Del**2(Rho)) -0.1900693E-01 Diamond 0.6873343E-02 Metallicity 0.1512623E+01 Ellipticity -0.2374279E+01 Gb(Abramov) 0.1746300E-01 Vb(Abramov) -0.1591908E-01 Hb(Abramov) 0.1543925E-02 Ex_ueg -0.4429178E-02 Ec_ueg -0.9166475E-03 Delta_ex -0.4382310E-02 Delta_ec 0.9986932E-03 Delta_et -0.8593560E-02 Pxc 0.4831932E+01 Qxc -0.4388044E+01 3,+1 100 3 -1 -0.407165 -0.410691 -0.380062 Rho 0.2378040E+00 |GRAD(Rho)| 0.1435414E-12 GRAD(Rho)x 0.8747164E-13 GRAD(Rho)y 0.8656994E-13 GRAD(Rho)z 0.7388154E-13 Laplacian 0.1163185E+01 (-1/4)Del**2(Rho)) -0.2907963E+00 Diamond 0.4143376E+01 Metallicity 0.5407497E+01 Ellipticity 0.7528750E-04 Gb(Abramov) 0.4559442E+00 Vb(Abramov) -0.6210921E+00 Hb(Abramov) -0.1651479E+00 Ex_ueg -0.1088121E+00 Ec_ueg -0.1428744E-01 Delta_ex -0.1406026E+00 Delta_ec 0.2648522E-01 Delta_et -0.3698878E+00 Pxc 0.7615927E+01 Qxc -0.5308719E+01 3,-1 101 3 -1 -0.377228 0.339021 0.363042 Rho 0.1816999E+00 |GRAD(Rho)| 0.2277809E-15 GRAD(Rho)x -0.4826853E-16 GRAD(Rho)y 0.1382623E-15 GRAD(Rho)z 0.1744644E-15 Laplacian 0.5346591E+00 (-1/4)Del**2(Rho)) -0.1336648E+00 Diamond 0.1523370E+01 Metallicity 0.7512667E+01 Ellipticity 0.7350924E-02 Gb(Abramov) 0.2564730E+00 Vb(Abramov) -0.3792812E+00 Hb(Abramov) -0.1228082E+00 Ex_ueg -0.7600779E-01 Ec_ueg -0.1050279E-01 Delta_ex -0.6145308E-01 Delta_ec 0.1511063E-01 Delta_et -0.2125348E+00 Pxc 0.7236912E+01 Qxc -0.4066877E+01 3,-1 102 3 -1 0.645885 -1.579821 1.858398 Rho 0.3983465E-01 |GRAD(Rho)| 0.2064853E-13 GRAD(Rho)x -0.3485336E-14 GRAD(Rho)y -0.1306673E-13 GRAD(Rho)z 0.1560368E-13 Laplacian 0.1518112E+00 (-1/4)Del**2(Rho)) -0.3795281E-01 Diamond 0.5430757E-01 Metallicity 0.2109005E+01 Ellipticity 0.6134447E-01 Gb(Abramov) 0.3864231E-01 Vb(Abramov) -0.3933182E-01 Hb(Abramov) -0.6895050E-03 Ex_ueg -0.1004769E-01 Ec_ueg -0.1861201E-02 Delta_ex -0.1167856E-01 Delta_ec 0.4302162E-02 Delta_et -0.4268274E-01 Pxc 0.5398499E+01 Qxc -0.2714580E+01 3,-1 103 3 -1 1.114414 -1.810747 3.228763 Rho 0.1996211E+00 |GRAD(Rho)| 0.5215490E-13 GRAD(Rho)x -0.3780098E-13 GRAD(Rho)y -0.3106505E-13 GRAD(Rho)z -0.1806053E-13 Laplacian 0.7490563E+00 (-1/4)Del**2(Rho)) -0.1872641E+00 Diamond 0.2163988E+01 Metallicity 0.6272532E+01 Ellipticity 0.5266873E-01 Gb(Abramov) 0.3206127E+00 Vb(Abramov) -0.4539613E+00 Hb(Abramov) -0.1333486E+00 Ex_ueg -0.8616424E-01 Ec_ueg -0.1169267E-01 Delta_ex -0.8657527E-01 Delta_ec 0.1794007E-01 Delta_et -0.2476294E+00 Pxc 0.7369085E+01 Qxc -0.4825804E+01 3,-1 104 3 -1 -0.436245 1.627148 1.832319 Rho 0.3761948E-01 |GRAD(Rho)| 0.3327990E-16 GRAD(Rho)x -0.6109702E-17 GRAD(Rho)y -0.1791983E-16 GRAD(Rho)z 0.2736975E-16 Laplacian 0.1404638E+00 (-1/4)Del**2(Rho)) -0.3511596E-01 Diamond 0.4598977E-01 Metallicity 0.2072065E+01 Ellipticity 0.9921369E-01 Gb(Abramov) 0.3553773E-01 Vb(Abramov) -0.3595950E-01 Hb(Abramov) -0.4217716E-03 Ex_ueg -0.9309696E-02 Ec_ueg -0.1742925E-02 Delta_ex -0.1062113E-01 Delta_ec 0.3926462E-02 Delta_et -0.3835961E-01 Pxc 0.5341421E+01 Qxc -0.2705014E+01 3,-1 105 3 +1 2.712781 -0.013216 0.011806 Rho 0.3986094E-02 |GRAD(Rho)| 0.1065687E-16 GRAD(Rho)x 0.1645455E-17 GRAD(Rho)y -0.1014528E-16 GRAD(Rho)z 0.2816830E-17 Laplacian 0.1640547E-01 (-1/4)Del**2(Rho)) -0.4101369E-02 Diamond 0.2255932E-03 Metallicity 0.4209239E+00 Ellipticity -0.1291915E+01 Gb(Abramov) 0.3021973E-02 Vb(Abramov) -0.1942578E-02 Hb(Abramov) 0.1079395E-02 Ex_ueg -0.4667831E-03 Ec_ueg -0.1035447E-03 Delta_ex -0.7102962E-03 Delta_ec 0.3897173E-03 Delta_et -0.2029184E-02 Pxc 0.4508036E+01 Qxc -0.1822593E+01 3,+1 106 3 -1 2.755505 -0.468701 -1.784879 Rho 0.1582205E+00 |GRAD(Rho)| 0.9658600E-15 GRAD(Rho)x -0.5509814E-15 GRAD(Rho)y -0.3203275E-15 GRAD(Rho)z -0.7257378E-15 Laplacian 0.6808244E+00 (-1/4)Del**2(Rho)) -0.1702061E+00 Diamond 0.1466831E+01 Metallicity 0.4684709E+01 Ellipticity 0.1829323E-01 Gb(Abramov) 0.2463651E+00 Vb(Abramov) -0.3225240E+00 Hb(Abramov) -0.7615897E-01 Ex_ueg -0.6320266E-01 Ec_ueg -0.8971803E-02 Delta_ex -0.7404415E-01 Delta_ec 0.1697588E-01 Delta_et -0.2274375E+00 Pxc 0.7044588E+01 Qxc -0.4361728E+01 3,-1 107 3 -1 1.822350 -0.440407 1.639116 Rho 0.3763186E-01 |GRAD(Rho)| 0.3503828E-12 GRAD(Rho)x -0.1991399E-12 GRAD(Rho)y -0.2471426E-12 GRAD(Rho)z 0.1484315E-12 Laplacian 0.1405508E+00 (-1/4)Del**2(Rho)) -0.3513770E-01 Diamond 0.4604196E-01 Metallicity 0.2071918E+01 Ellipticity 0.9948219E-01 Gb(Abramov) 0.3555887E-01 Vb(Abramov) -0.3598004E-01 Hb(Abramov) -0.4211720E-03 Ex_ueg -0.9313778E-02 Ec_ueg -0.1743583E-02 Delta_ex -0.1062878E-01 Delta_ec 0.3929234E-02 Delta_et -0.3839010E-01 Pxc 0.5341747E+01 Qxc -0.2705051E+01 3,-1 108 3 -1 -2.861193 2.134920 0.912422 Rho 0.1727016E+00 |GRAD(Rho)| 0.1874179E-13 GRAD(Rho)x 0.8495673E-14 GRAD(Rho)y -0.1545601E-13 GRAD(Rho)z 0.6339574E-14 Laplacian 0.6738545E+00 (-1/4)Del**2(Rho)) -0.1684636E+00 Diamond 0.1626961E+01 Metallicity 0.5476978E+01 Ellipticity 0.4931548E-01 Gb(Abramov) 0.2660877E+00 Vb(Abramov) -0.3637117E+00 Hb(Abramov) -0.9762404E-01 Ex_ueg -0.7103083E-01 Ec_ueg -0.9912251E-02 Delta_ex -0.7501947E-01 Delta_ec 0.1663725E-01 Delta_et -0.2258548E+00 Pxc 0.7165963E+01 Qxc -0.4509126E+01 3,-1 109 3 -1 -1.817205 3.203231 1.118017 Rho 0.1996212E+00 |GRAD(Rho)| 0.2286269E-15 GRAD(Rho)x -0.1456626E-15 GRAD(Rho)y 0.1744752E-15 GRAD(Rho)z -0.2471981E-16 Laplacian 0.7489381E+00 (-1/4)Del**2(Rho)) -0.1872345E+00 Diamond 0.2163763E+01 Metallicity 0.6273523E+01 Ellipticity 0.5271726E-01 Gb(Abramov) 0.3205930E+00 Vb(Abramov) -0.4539516E+00 Hb(Abramov) -0.1333585E+00 Ex_ueg -0.8616426E-01 Ec_ueg -0.1169267E-01 Delta_ex -0.8656241E-01 Delta_ec 0.1793865E-01 Delta_et -0.2476145E+00 Pxc 0.7369085E+01 Qxc -0.4825470E+01 3,-1 110 3 -1 -0.608220 1.587741 -2.919659 Rho 0.1664339E+00 |GRAD(Rho)| 0.8617820E-15 GRAD(Rho)x 0.4328135E-15 GRAD(Rho)y 0.6735606E-15 GRAD(Rho)z 0.3188368E-15 Laplacian 0.6616519E+00 (-1/4)Del**2(Rho)) -0.1654130E+00 Diamond 0.1549629E+01 Metallicity 0.5244691E+01 Ellipticity 0.1311834E+00 Gb(Abramov) 0.2548653E+00 Vb(Abramov) -0.3443177E+00 Hb(Abramov) -0.8945235E-01 Ex_ueg -0.6761465E-01 Ec_ueg -0.9503691E-02 Delta_ex -0.7317152E-01 Delta_ec 0.1682478E-01 Delta_et -0.2282790E+00 Pxc 0.7114568E+01 Qxc -0.4349032E+01 3,-1 111 3 -1 -0.705127 2.521290 -1.811115 Rho 0.1366113E+00 |GRAD(Rho)| 0.2588455E-13 GRAD(Rho)x -0.2418490E-13 GRAD(Rho)y -0.8895371E-14 GRAD(Rho)z -0.2443900E-14 Laplacian 0.5805087E+00 (-1/4)Del**2(Rho)) -0.1451272E+00 Diamond 0.1069406E+01 Metallicity 0.4301457E+01 Ellipticity 0.3334983E-01 Gb(Abramov) 0.2007945E+00 Vb(Abramov) -0.2564618E+00 Hb(Abramov) -0.5566732E-01 Ex_ueg -0.5196377E-01 Ec_ueg -0.7592035E-02 Delta_ex -0.6113631E-01 Delta_ec 0.1543246E-01 Delta_et -0.2033607E+00 Pxc 0.6844511E+01 Qxc -0.3961541E+01 3,-1 112 3 -1 0.342314 -0.380196 0.363152 Rho 0.1817729E+00 |GRAD(Rho)| 0.6535947E-15 GRAD(Rho)x 0.4576210E-15 GRAD(Rho)y -0.3028682E-15 GRAD(Rho)z 0.3550211E-15 Laplacian 0.5354246E+00 (-1/4)Del**2(Rho)) -0.1338561E+00 Diamond 0.1526133E+01 Metallicity 0.7506947E+01 Ellipticity 0.7425126E-02 Gb(Abramov) 0.2567126E+00 Vb(Abramov) -0.3795691E+00 Hb(Abramov) -0.1228565E+00 Ex_ueg -0.7604848E-01 Ec_ueg -0.1050760E-01 Delta_ex -0.6154592E-01 Delta_ec 0.1512866E-01 Delta_et -0.2127955E+00 Pxc 0.7237474E+01 Qxc -0.4068167E+01 3,-1 113 3 -1 -3.179704 -0.114505 3.015005 Rho 0.2655125E+00 |GRAD(Rho)| 0.4931081E-12 GRAD(Rho)x 0.3294558E-12 GRAD(Rho)y 0.5831715E-13 GRAD(Rho)z -0.3622342E-12 Laplacian 0.9809687E+00 (-1/4)Del**2(Rho)) -0.2452422E+00 Diamond 0.3906013E+01 Metallicity 0.7704890E+01 Ellipticity 0.1098135E-02 Gb(Abramov) 0.4784221E+00 Vb(Abramov) -0.7116020E+00 Hb(Abramov) -0.2331799E+00 Ex_ueg -0.1260371E+00 Ec_ueg -0.1622053E-01 Delta_ex -0.1216515E+00 Delta_ec 0.2091343E-01 Delta_et -0.2897625E+00 Pxc 0.7770220E+01 Qxc -0.5816907E+01 3,-1 114 3 -1 -2.938650 0.831085 1.814986 Rho 0.1243511E+00 |GRAD(Rho)| 0.5118989E-15 GRAD(Rho)x -0.1726321E-15 GRAD(Rho)y 0.3959506E-15 GRAD(Rho)z -0.2747029E-15 Laplacian 0.4812614E+00 (-1/4)Del**2(Rho)) -0.1203154E+00 Diamond 0.7917971E+00 Metallicity 0.4435896E+01 Ellipticity 0.1375068E-01 Gb(Abramov) 0.1691613E+00 Vb(Abramov) -0.2180073E+00 Hb(Abramov) -0.4884595E-01 Ex_ueg -0.4584069E-01 Ec_ueg -0.6822450E-02 Delta_ex -0.4955275E-01 Delta_ec 0.1308045E-01 Delta_et -0.1696828E+00 Pxc 0.6719095E+01 Qxc -0.3788306E+01 3,-1 115 3 -1 2.842806 -1.981657 0.747074 Rho 0.1163984E+00 |GRAD(Rho)| 0.2069836E-12 GRAD(Rho)x -0.8482359E-13 GRAD(Rho)y -0.1213954E-12 GRAD(Rho)z -0.1446041E-12 Laplacian 0.4671080E+00 (-1/4)Del**2(Rho)) -0.1167770E+00 Diamond 0.7032190E+00 Metallicity 0.4093619E+01 Ellipticity 0.2117381E-01 Gb(Abramov) 0.1575247E+00 Vb(Abramov) -0.1982725E+00 Hb(Abramov) -0.4074776E-01 Ex_ueg -0.4197406E-01 Ec_ueg -0.6328694E-02 Delta_ex -0.4725513E-01 Delta_ec 0.1272716E-01 Delta_et -0.1629146E+00 Pxc 0.6632341E+01 Qxc -0.3712936E+01 3,-1 116 3 -1 2.118778 0.872531 -2.854544 Rho 0.1728914E+00 |GRAD(Rho)| 0.1716779E-15 GRAD(Rho)x 0.1683224E-15 GRAD(Rho)y -0.2434034E-16 GRAD(Rho)z 0.2341877E-16 Laplacian 0.6742010E+00 (-1/4)Del**2(Rho)) -0.1685503E+00 Diamond 0.1630181E+01 Metallicity 0.5484195E+01 Ellipticity 0.4970152E-01 Gb(Abramov) 0.2664272E+00 Vb(Abramov) -0.3643042E+00 Hb(Abramov) -0.9787698E-01 Ex_ueg -0.7113494E-01 Ec_ueg -0.9924661E-02 Delta_ex -0.7508059E-01 Delta_ec 0.1664453E-01 Delta_et -0.2259919E+00 Pxc 0.7167494E+01 Qxc -0.4510827E+01 3,-1 117 3 -1 2.924137 0.696270 1.717084 Rho 0.1718435E+00 |GRAD(Rho)| 0.1763031E-15 GRAD(Rho)x 0.1675499E-15 GRAD(Rho)y 0.1536857E-16 GRAD(Rho)z 0.5266512E-16 Laplacian 0.7291245E+00 (-1/4)Del**2(Rho)) -0.1822811E+00 Diamond 0.1736647E+01 Metallicity 0.5019955E+01 Ellipticity 0.2510160E-01 Gb(Abramov) 0.2740279E+00 Vb(Abramov) -0.3657747E+00 Hb(Abramov) -0.9174680E-01 Ex_ueg -0.7056062E-01 Ec_ueg -0.9856178E-02 Delta_ex -0.8096147E-01 Delta_ec 0.1782832E-01 Delta_et -0.2413377E+00 Pxc 0.7159025E+01 Qxc -0.4541173E+01 3,-1 118 3 -1 3.191694 1.089330 -1.817251 Rho 0.1994601E+00 |GRAD(Rho)| 0.1036656E-14 GRAD(Rho)x -0.1496470E-15 GRAD(Rho)y -0.9452075E-15 GRAD(Rho)z -0.3985527E-15 Laplacian 0.7482784E+00 (-1/4)Del**2(Rho)) -0.1870696E+00 Diamond 0.2159640E+01 Metallicity 0.6270611E+01 Ellipticity 0.5267407E-01 Gb(Abramov) 0.3202198E+00 Vb(Abramov) -0.4533701E+00 Hb(Abramov) -0.1331502E+00 Ex_ueg -0.8607155E-01 Ec_ueg -0.1168189E-01 Delta_ex -0.8646759E-01 Delta_ec 0.1792530E-01 Delta_et -0.2474076E+00 Pxc 0.7367947E+01 Qxc -0.4823773E+01 3,-1 119 3 -1 -3.880223 -1.486836 1.107190 Rho 0.3292929E+00 |GRAD(Rho)| 0.3548093E-11 GRAD(Rho)x 0.3135060E-11 GRAD(Rho)y 0.1504651E-11 GRAD(Rho)z -0.7045430E-12 Laplacian -0.1795339E+01 (-1/4)Del**2(Rho)) 0.4488347E+00 Diamond 0.6368918E+01 Metallicity -0.6027039E+01 Ellipticity 0.4942986E-02 Gb(Abramov) 0.1516342E+00 Vb(Abramov) -0.7521031E+00 Hb(Abramov) -0.6004689E+00 Ex_ueg -0.1679428E+00 Ec_ueg -0.2083080E-01 Delta_ex 0.1812397E+00 Delta_ec 0.6186140E-01 Delta_et -0.1488694E+01 Pxc 0.8062236E+01 Qxc 0.2929771E+01 3,-1 120 3 -1 -1.799115 2.765897 -0.438138 Rho 0.1582725E+00 |GRAD(Rho)| 0.2520830E-15 GRAD(Rho)x 0.1310529E-15 GRAD(Rho)y -0.1124656E-15 GRAD(Rho)z -0.1836367E-15 Laplacian 0.6810475E+00 (-1/4)Del**2(Rho)) -0.1702619E+00 Diamond 0.1467826E+01 Metallicity 0.4685740E+01 Ellipticity 0.1843830E-01 Gb(Abramov) 0.2464751E+00 Vb(Abramov) -0.3226883E+00 Hb(Abramov) -0.7621320E-01 Ex_ueg -0.6323037E-01 Ec_ueg -0.8975159E-02 Delta_ex -0.7407384E-01 Delta_ec 0.1697894E-01 Delta_et -0.2274854E+00 Pxc 0.7045041E+01 Qxc -0.4362690E+01 3,-1 121 3 -1 -0.445662 -1.787528 2.802217 Rho 0.1583737E+00 |GRAD(Rho)| 0.1884316E-13 GRAD(Rho)x 0.1549216E-13 GRAD(Rho)y -0.1054354E-13 GRAD(Rho)z 0.1972669E-14 Laplacian 0.6814990E+00 (-1/4)Del**2(Rho)) -0.1703748E+00 Diamond 0.1469643E+01 Metallicity 0.4687625E+01 Ellipticity 0.1848491E-01 Gb(Abramov) 0.2466920E+00 Vb(Abramov) -0.3230092E+00 Hb(Abramov) -0.7631723E-01 Ex_ueg -0.6328425E-01 Ec_ueg -0.8981686E-02 Delta_ex -0.7413206E-01 Delta_ec 0.1698276E-01 Delta_et -0.2275435E+00 Pxc 0.7045922E+01 Qxc -0.4365137E+01 3,-1 122 3 -1 0.339037 0.336170 -0.359610 Rho 0.1815686E+00 |GRAD(Rho)| 0.3896063E-14 GRAD(Rho)x -0.2463115E-14 GRAD(Rho)y -0.2321320E-14 GRAD(Rho)z 0.1929727E-14 Laplacian 0.5333904E+00 (-1/4)Del**2(Rho)) -0.1333476E+00 Diamond 0.1518454E+01 Metallicity 0.7521467E+01 Ellipticity 0.7161105E-02 Gb(Abramov) 0.2560600E+00 Vb(Abramov) -0.3787724E+00 Hb(Abramov) -0.1227124E+00 Ex_ueg -0.7593454E-01 Ec_ueg -0.1049414E-01 Delta_ex -0.6129658E-01 Delta_ec 0.1507770E-01 Delta_et -0.2120499E+00 Pxc 0.7235899E+01 Qxc -0.4065379E+01 3,-1 123 3 -1 0.894643 -2.857699 2.166586 Rho 0.1727521E+00 |GRAD(Rho)| 0.2825603E-15 GRAD(Rho)x -0.2023121E-15 GRAD(Rho)y 0.1948040E-15 GRAD(Rho)z 0.3100818E-16 Laplacian 0.6739190E+00 (-1/4)Del**2(Rho)) -0.1684797E+00 Diamond 0.1627661E+01 Metallicity 0.5479123E+01 Ellipticity 0.4942877E-01 Gb(Abramov) 0.2661734E+00 Vb(Abramov) -0.3638670E+00 Hb(Abramov) -0.9769363E-01 Ex_ueg -0.7105853E-01 Ec_ueg -0.9915553E-02 Delta_ex -0.7503190E-01 Delta_ec 0.1663718E-01 Delta_et -0.2258604E+00 Pxc 0.7166371E+01 Qxc -0.4509892E+01 3,-1 124 3 -1 3.070235 -0.807020 1.850696 Rho 0.1696346E+00 |GRAD(Rho)| 0.1356431E-13 GRAD(Rho)x 0.1329394E-14 GRAD(Rho)y -0.1204085E-13 GRAD(Rho)z -0.6102540E-14 Laplacian 0.6572125E+00 (-1/4)Del**2(Rho)) -0.1643031E+00 Diamond 0.1552788E+01 Metallicity 0.5450437E+01 Ellipticity 0.4058766E-01 Gb(Abramov) 0.2587894E+00 Vb(Abramov) -0.3532757E+00 Hb(Abramov) -0.9448627E-01 Ex_ueg -0.6935390E-01 Ec_ueg -0.9712040E-02 Delta_ex -0.7283836E-01 Delta_ec 0.1629831E-01 Delta_et -0.2207796E+00 Pxc 0.7141023E+01 Qxc -0.4469074E+01 3,-1 125 3 -1 -2.985999 3.478201 0.210874 Rho 0.2601183E+00 |GRAD(Rho)| 0.2584020E-13 GRAD(Rho)x 0.1781875E-13 GRAD(Rho)y -0.1785594E-13 GRAD(Rho)z 0.5601178E-14 Laplacian 0.9415566E+00 (-1/4)Del**2(Rho)) -0.2353892E+00 Diamond 0.3647621E+01 Metallicity 0.7757435E+01 Ellipticity 0.6178706E-02 Gb(Abramov) 0.4612621E+00 Vb(Abramov) -0.6871351E+00 Hb(Abramov) -0.2258730E+00 Ex_ueg -0.1226346E+00 Ec_ueg -0.1584091E-01 Delta_ex -0.1160855E+00 Delta_ec 0.2011743E-01 Delta_et -0.2782854E+00 Pxc 0.7741637E+01 Qxc -0.5770392E+01 3,-1 126 3 -1 2.740841 1.989739 0.585165 Rho 0.1240777E+00 |GRAD(Rho)| 0.4254473E-12 GRAD(Rho)x 0.2225299E-12 GRAD(Rho)y -0.3286749E-12 GRAD(Rho)z 0.1531622E-12 Laplacian 0.5198605E+00 (-1/4)Del**2(Rho)) -0.1299651E+00 Diamond 0.8525214E+00 Metallicity 0.4091502E+01 Ellipticity 0.3614793E-01 Gb(Abramov) 0.1752688E+00 Vb(Abramov) -0.2205725E+00 Hb(Abramov) -0.4530371E-01 Ex_ueg -0.4570638E-01 Ec_ueg -0.6805406E-02 Delta_ex -0.5349232E-01 Delta_ec 0.1412487E-01 Delta_et -0.1831409E+00 Pxc 0.6716187E+01 Qxc -0.3787102E+01 3,-1 127 3 -1 -0.726936 2.980141 2.214305 Rho 0.1018367E+00 |GRAD(Rho)| 0.1879817E-12 GRAD(Rho)x 0.1237126E-12 GRAD(Rho)y -0.9178074E-13 GRAD(Rho)z 0.1077433E-12 Laplacian 0.4108186E+00 (-1/4)Del**2(Rho)) -0.1027047E+00 Diamond 0.5270757E+00 Metallicity 0.3725090E+01 Ellipticity 0.2481754E-01 Gb(Abramov) 0.1322338E+00 Vb(Abramov) -0.1617629E+00 Hb(Abramov) -0.2952914E-01 Ex_ueg -0.3512293E-01 Ec_ueg -0.5436446E-02 Delta_ex -0.4028559E-01 Delta_ec 0.1155243E-01 Delta_et -0.1442012E+00 Pxc 0.6460642E+01 Qxc -0.3487195E+01 3,-1 128 3 -1 1.052544 -3.898467 -1.449732 Rho 0.3293499E+00 |GRAD(Rho)| 0.2713232E-15 GRAD(Rho)x 0.5525588E-16 GRAD(Rho)y 0.1089793E-15 GRAD(Rho)z 0.2422531E-15 Laplacian -0.1795713E+01 (-1/4)Del**2(Rho)) 0.4489282E+00 Diamond 0.6371207E+01 Metallicity -0.6027524E+01 Ellipticity 0.4909946E-02 Gb(Abramov) 0.1517021E+00 Vb(Abramov) -0.7523324E+00 Hb(Abramov) -0.6006303E+00 Ex_ueg -0.1679816E+00 Ec_ueg -0.2083503E-01 Delta_ex 0.1812910E+00 Delta_ec 0.6187208E-01 Delta_et -0.1489066E+01 Pxc 0.8062463E+01 Qxc 0.2930094E+01 3,-1 129 3 -1 2.003110 0.590940 2.748489 Rho 0.1240110E+00 |GRAD(Rho)| 0.1173255E-15 GRAD(Rho)x -0.1067939E-15 GRAD(Rho)y 0.4834186E-16 GRAD(Rho)z 0.4838252E-17 Laplacian 0.5195313E+00 (-1/4)Del**2(Rho)) -0.1298828E+00 Diamond 0.8514035E+00 Metallicity 0.4090427E+01 Ellipticity 0.3612372E-01 Gb(Abramov) 0.1751346E+00 Vb(Abramov) -0.2203863E+00 Hb(Abramov) -0.4525176E-01 Ex_ueg -0.4567362E-01 Ec_ueg -0.6801248E-02 Delta_ex -0.5345124E-01 Delta_ec 0.1411707E-01 Delta_et -0.1830216E+00 Pxc 0.6715477E+01 Qxc -0.3786286E+01 3,-1 130 3 -1 -0.138734 2.964207 -3.181924 Rho 0.2654526E+00 |GRAD(Rho)| 0.2503367E-12 GRAD(Rho)x 0.4406583E-13 GRAD(Rho)y -0.1696435E-12 GRAD(Rho)z 0.1787393E-12 Laplacian 0.9807029E+00 (-1/4)Del**2(Rho)) -0.2451757E+00 Diamond 0.3903683E+01 Metallicity 0.7704077E+01 Ellipticity 0.1056852E-02 Gb(Abramov) 0.4782592E+00 Vb(Abramov) -0.7113428E+00 Hb(Abramov) -0.2330835E+00 Ex_ueg -0.1259992E+00 Ec_ueg -0.1621631E-01 Delta_ex -0.1216102E+00 Delta_ec 0.2090750E-01 Delta_et -0.2896715E+00 Pxc 0.7769905E+01 Qxc -0.5816585E+01 3,-1 131 3 -1 0.203314 -2.974620 3.515450 Rho 0.2601041E+00 |GRAD(Rho)| 0.5290211E-15 GRAD(Rho)x -0.8275173E-16 GRAD(Rho)y 0.3729655E-16 GRAD(Rho)z 0.5211760E-15 Laplacian 0.9412982E+00 (-1/4)Del**2(Rho)) -0.2353246E+00 Diamond 0.3646766E+01 Metallicity 0.7758859E+01 Ellipticity 0.6182499E-02 Gb(Abramov) 0.4611914E+00 Vb(Abramov) -0.6870582E+00 Hb(Abramov) -0.2258668E+00 Ex_ueg -0.1226256E+00 Ec_ueg -0.1583991E-01 Delta_ex -0.1160538E+00 Delta_ec 0.2011555E-01 Delta_et -0.2782754E+00 Pxc 0.7741561E+01 Qxc -0.5769358E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 102 121 103 123 131 94 82 110 111 130 81 86 104 88 84 87 80 127 70 71 68 115 69 72 90 126 92 73 93 125 75 120 108 109 45 76 78 114 98 113 107 97 117 129 124 89 66 106 96 118 116 112 47 53 61 100 122 101 119 50 128 1 1 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 13 14 14 14 14 15 16 17 23 28 13 24 33 39 41 5 15 23 25 26 34 40 16 21 22 27 35 38 13 18 28 29 39 8 15 20 27 31 40 9 16 25 32 38 16 17 24 32 35 37 13 19 20 22 29 33 15 18 30 31 34 36 17 23 28 36 36 36 43 42 44 2.478867 1.884419 1.810796 1.865864 1.713335 1.705369 2.373066 1.883745 1.943654 1.705367 1.997681 2.023853 2.506951 1.713256 1.855775 1.986198 1.875837 2.070746 2.371583 1.943861 1.883628 2.024768 1.997455 1.713203 2.507405 1.985894 1.855782 2.071001 1.876130 1.713316 2.477767 1.884689 1.865988 1.810783 2.372704 1.883515 1.944627 1.996934 2.024182 1.705276 2.506716 1.713324 1.855678 1.986118 1.875749 2.071483 2.473426 1.884804 1.713408 1.811147 1.865606 1.605435 2.979638 2.978723 2.979182 1.481055 1.605987 1.605634 0.981245 0.981257 0.981200 2.480048 1.884586 1.811171 1.866372 1.713350 1.705392 2.374422 1.884939 1.943869 1.705389 1.998663 2.024635 2.507829 1.713265 1.856214 1.986488 1.876423 2.071777 2.372939 1.944109 1.884837 2.025551 1.998440 1.713211 2.508281 1.986185 1.856220 2.072033 1.876715 1.713331 2.478953 1.884857 1.866496 1.811160 2.374124 1.884724 1.944874 1.997916 2.024965 1.705298 2.507594 1.713333 1.856116 1.986407 1.876335 2.072516 2.474613 1.884983 1.713423 1.811523 1.866115 1.605495 2.986902 2.985932 2.986434 1.481058 1.606046 1.605693 0.981506 0.981519 0.981461 29 23 24 23 21 21 27 23 23 21 23 26 29 23 22 23 23 25 27 24 25 25 24 24 29 25 22 25 23 21 29 23 24 23 29 25 25 24 25 21 29 25 22 23 23 25 29 26 23 23 23 21 33 33 33 21 21 23 20 22 20 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 W O W W W W W O O W W W O O O O O O O O O O O O O O O O O O O O O O O P O O O O O H H H 2.5973 -0.6584 2.5710 2.5433 2.5709 2.5431 2.5976 -0.6869 -0.6901 2.5709 2.5430 2.5973 -1.0803 -0.8070 -1.0808 -1.0804 -0.6597 -0.9830 -0.6870 -0.9378 -0.6869 -0.9377 -0.6600 -0.9829 -0.9829 -0.6584 -0.9378 -0.6597 -0.9408 -0.6905 -0.8971 -0.9387 -0.8971 -0.9383 -0.9407 2.1393 -0.6582 -0.8969 -0.9387 -0.9409 -0.6906 0.3175 0.3174 0.3173 2.0600 1.9867 2.0999 2.0820 2.1000 2.0821 2.0600 1.9829 1.9838 2.1000 2.0821 2.0602 1.8941 1.9227 1.8941 1.8941 1.8865 1.9305 1.9829 1.9388 1.9829 1.9388 1.8866 1.9306 1.9306 1.9868 1.9389 1.8864 1.9505 1.9837 1.9590 1.9511 1.9590 1.9511 1.9505 2.5592 1.9868 1.9590 1.9511 1.9504 1.9837 0.5860 0.5861 0.5862 6.0656 4.6288 6.0919 6.0770 6.0920 6.0771 6.0654 4.6631 4.6652 6.0920 6.0772 6.0654 5.1486 4.8394 5.1491 5.1487 4.7400 5.0236 4.6633 4.9661 4.6632 4.9660 4.7400 5.0235 5.0234 4.6288 4.9661 4.7399 4.9568 4.6657 4.8982 4.9514 4.8982 4.9509 4.9568 7.4787 4.6286 4.8980 4.9514 4.9570 4.6657 0.0965 0.0964 0.0965 3.2499 0.0428 3.2086 3.2692 3.2084 3.2692 3.2498 0.0409 0.0411 3.2084 3.2693 3.2499 0.0376 0.0449 0.0376 0.0376 0.0333 0.0288 0.0408 0.0329 0.0408 0.0328 0.0333 0.0288 0.0288 0.0428 0.0328 0.0333 0.0334 0.0411 0.0399 0.0362 0.0399 0.0362 0.0335 0.8229 0.0429 0.0399 0.0362 0.0334 0.0411 0.0000 0.0000 0.0000 14.0271 0.0000 14.0286 14.0284 14.0286 14.0284 14.0271 0.0000 0.0000 14.0286 14.0284 14.0272 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 W O W W W W W O O W W W O O O O O O O O O O O O O O O O O O O O O O O P O O O O O H H H 2.502227 -0.667046 2.558267 2.524658 2.558443 2.524551 2.502504 -0.702499 -0.704208 2.558426 2.524577 2.502322 -1.051690 -0.879972 -1.051809 -1.051782 -0.500666 -0.933331 -0.702751 -0.909778 -0.702604 -0.909748 -0.500733 -0.933257 -0.933121 -0.667011 -0.909724 -0.500637 -0.898858 -0.704619 -0.852166 -0.883851 -0.852184 -0.883750 -0.898751 1.973166 -0.666845 -0.851982 -0.883982 -0.898871 -0.704695 0.154476 0.154700 0.154603 1.977270 -0.528785 1.974103 1.961827 1.974258 1.961854 1.977566 -0.565106 -0.562696 1.974296 1.961799 1.977091 -0.809757 -0.774681 -0.809624 -0.809870 -0.668726 -0.679307 -0.565410 -0.685667 -0.565275 -0.685614 -0.668866 -0.679571 -0.679357 -0.528670 -0.685735 -0.668783 -0.716878 -0.563221 -0.695707 -0.693968 -0.695630 -0.693964 -0.716607 1.565690 -0.528529 -0.695434 -0.694242 -0.716804 -0.563190 0.429870 0.430069 0.429982 2.092512 -0.530061 2.120046 2.044430 2.120092 2.044353 2.093563 -0.536413 -0.556704 2.120508 2.044313 2.092359 -0.854154 -0.775028 -0.854216 -0.854631 -0.658209 -0.799643 -0.536758 -0.754870 -0.536601 -0.754775 -0.661157 -0.799689 -0.799291 -0.530019 -0.754949 -0.657633 -0.775498 -0.557065 -0.721215 -0.755914 -0.721054 -0.755003 -0.775191 1.563716 -0.530035 -0.721050 -0.756201 -0.775496 -0.557015 0.424268 0.422807 0.422570 -8.27359241 -8.19603660 -8.10915419 14.19104397 0.11929730 -0.46331643 -0.69515958 0.25766364 -0.70954879 -0.37696094 -328.8693 307.4817 -36.0574 -294.6067 -1.8639 -353.9157 Mar11-2024 21:36:37 Nodes: 1 Procs: 1 Mar11-2024 21:36:37 Nodes: 1 Procs: 1 0 Mar11-2024 21:36:37 Nodes: 1 Procs: 1 Mar11-2024 21:36:38 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Mar11-2024 21:36:38 Nodes: 1 Procs: 1 Mar11-2024 21:36:39 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar11-2024 21:36:39 Nodes: 1 Procs: 1 Mar11-2024 21:36:40 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar11-2024 21:36:42 Nodes: 1 Procs: 24 *** (NO TITLE) *** 0 -12.28576472 -12.76986810 -12.42060082 -12.92633676 -12.96943131 -12.97862927 -12.98734908 -12.99182884 -12.99821258 -12.99964939 -13.00137053 -13.00289643 -13.00334881 -13.00383460 -13.00428080 -13.00460411 -13.00492454 -13.00528639 -13.00548719 -13.00572550 -13.00582270 -13.00589905 -13.00595577 -13.00601533 -13.00607791 -13.00609767 -13.00612597 -13.00613635 -13.00614995 -13.00615672 -13.00615334 -13.00616265 GEOMETRY CONVERGED