ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar16-2023 11:20:44 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.32 0.02 0.39 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 Mar16-2023 11:20:44 Nodes: 1 Procs: 1 Mar16-2023 11:20:44 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar16-2023 11:20:45 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.53 0.04 0.62 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 Mar16-2023 11:20:44 Nodes: 1 Procs: 1 Mar16-2023 11:20:44 Nodes: 1 Procs: 1 0 Mar16-2023 11:20:45 Nodes: 1 Procs: 1 Mar16-2023 11:20:45 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar16-2023 11:20:46 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.68 0.03 0.76 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 Mar16-2023 11:20:44 Nodes: 1 Procs: 1 Mar16-2023 11:20:44 Nodes: 1 Procs: 1 0 Mar16-2023 11:20:45 Nodes: 1 Procs: 1 Mar16-2023 11:20:45 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Mar16-2023 11:20:46 Nodes: 1 Procs: 1 Mar16-2023 11:20:46 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar16-2023 11:20:47 Hydrogen (TZP) kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 kimik2219 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.42 0.02 0.49 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 Mar16-2023 11:20:44 Nodes: 1 Procs: 1 Mar16-2023 11:20:44 Nodes: 1 Procs: 1 0 Mar16-2023 11:20:45 Nodes: 1 Procs: 1 Mar16-2023 11:20:45 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Mar16-2023 11:20:46 Nodes: 1 Procs: 1 Mar16-2023 11:20:46 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar16-2023 11:20:47 Nodes: 1 Procs: 1 Mar16-2023 11:20:47 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar16-2023 11:20:49 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 1390.415160999999 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155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 -7.959 -7.909 -7.858 -7.825 -7.783 -7.708 -7.673 -7.595 -7.550 -7.458 -5.343 -5.227 -4.587 -4.536 -4.443 -4.342 -4.319 -4.218 -4.202 -4.106 A A A A A A A A A A A A A A A A A A A A 0.00000000071371 0.00047024490863 0.00017859983079 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 42 42 42 42 42 42 42 42 42 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 0.581586 -2.736565 2.145015 -0.662331 3.658630 -0.602090 3.478790 0.641203 0.329861 -2.416516 -1.411197 0.806886 1.130273 1.238312 -2.416108 2.242973 3.547459 1.839206 2.040648 0.474053 3.503544 1.332332 -2.320635 -1.221528 -2.311625 1.031619 -2.102233 -2.500359 -2.874161 -0.112142 1.861366 1.532833 -3.933908 2.840182 5.077866 2.328531 0.083673 -1.102152 0.261237 -1.379747 0.304475 1.606227 -0.348698 1.275388 -0.543035 1.151281 0.980548 1.422657 0.230383 0.719836 4.090161 -2.717749 -0.208670 -0.755942 2.701035 -3.106595 -1.920872 1.304511 -0.628136 -2.225608 5.127268 0.612128 -0.140592 2.882733 -0.972905 -0.078043 -1.779386 3.250963 0.910850 1.583379 -1.380972 2.935686 0.850221 3.860288 0.610092 -1.030427 5.279312 -0.970586 2.543235 1.485371 -1.190492 -3.888019 -1.319862 1.689469 -0.018405 -3.080591 -1.974636 -3.611424 0.895618 -3.215152 -0.788939 0.802489 -3.101115 2.138249 2.501081 3.370095 1.301929 -3.337091 0.546277 -2.246421 2.806883 -1.663341 3.531570 0.431909 2.265889 2.842036 0.220170 4.983936 3.555552 2.756372 0.927260 -1.215912 -2.392711 2.208762 0.414938 3.079632 -2.070015 0.781570 -4.072019 3.201761 -0.107367 0.396913 0.730804 -2.269369 4.046238 1.218946 0.141091 0.634603 5.065744 1 3 -3 0.581586 -2.736565 2.145015 Rho 0.1240650E+06 3,-3 2 3 -3 -0.662331 3.658630 -0.602090 Rho 0.1240647E+06 3,-3 3 3 -3 3.478790 0.641203 0.329861 Rho 0.1240648E+06 3,-3 4 3 -3 -2.416516 -1.411197 0.806886 Rho 0.1240643E+06 3,-3 5 3 -3 1.130273 1.238312 -2.416108 Rho 0.1240646E+06 3,-3 6 3 -3 2.242973 3.547459 1.839206 Rho 0.1240650E+06 3,-3 7 3 -3 2.040648 0.474053 3.503544 Rho 0.1240646E+06 3,-3 8 3 -3 1.332332 -2.320635 -1.221528 Rho 0.1240645E+06 3,-3 9 3 -3 -2.311625 1.031619 -2.102233 Rho 0.1240650E+06 3,-3 10 3 -3 -2.500359 -2.874161 -0.112142 Rho 0.3195402E+03 3,-3 11 3 -3 1.861366 1.532833 -3.933908 Rho 0.3196003E+03 3,-3 12 3 -3 2.840182 5.077866 2.328531 Rho 0.3195587E+03 3,-3 13 3 -3 0.083673 -1.102152 0.261237 Rho 0.3188181E+03 3,-3 14 3 -3 -1.379747 0.304475 1.606227 Rho 0.3189895E+03 3,-3 15 3 -3 -0.348698 1.275388 -0.543035 Rho 0.3187843E+03 3,-3 16 3 -3 1.151281 0.980548 1.422657 Rho 0.3187945E+03 3,-3 17 3 -3 0.230383 0.719836 4.090161 Rho 0.3189161E+03 3,-3 18 3 -3 -2.717749 -0.208670 -0.755942 Rho 0.3189468E+03 3,-3 19 3 -3 2.701035 -3.106595 -1.920872 Rho 0.3195225E+03 3,-3 20 3 -3 1.304511 -0.628136 -2.225608 Rho 0.3190165E+03 3,-3 21 3 -3 5.127268 0.612128 -0.140592 Rho 0.3195636E+03 3,-3 22 3 -3 2.882733 -0.972905 -0.078043 Rho 0.3193067E+03 3,-3 23 3 -3 -1.779386 3.250963 0.910850 Rho 0.3189078E+03 3,-3 24 3 -3 1.583379 -1.380972 2.935686 Rho 0.3189635E+03 3,-3 25 3 -3 0.850221 3.860288 0.610092 Rho 0.3189396E+03 3,-3 26 3 -3 -1.030427 5.279312 -0.970586 Rho 0.3196281E+03 3,-3 27 3 -3 2.543235 1.485371 -1.190492 Rho 0.3190283E+03 3,-3 28 3 -3 -3.888019 -1.319862 1.689469 Rho 0.3195469E+03 3,-3 29 3 -3 -0.018405 -3.080591 -1.974636 Rho 0.3195531E+03 3,-3 30 3 -3 -3.611424 0.895618 -3.215152 Rho 0.3195457E+03 3,-3 31 3 -3 -0.788939 0.802489 -3.101115 Rho 0.3191567E+03 3,-3 32 3 -3 2.138249 2.501081 3.370095 Rho 0.3191081E+03 3,-3 33 3 -3 1.301929 -3.337091 0.546277 Rho 0.3190991E+03 3,-3 34 3 -3 -2.246421 2.806883 -1.663341 Rho 0.3191658E+03 3,-3 35 3 -3 3.531570 0.431909 2.265889 Rho 0.3191406E+03 3,-3 36 3 -3 2.842036 0.220170 4.983936 Rho 0.3196381E+03 3,-3 37 3 -3 3.555552 2.756372 0.927260 Rho 0.3192684E+03 3,-3 38 3 -3 -1.215912 -2.392711 2.208762 Rho 0.3191264E+03 3,-3 39 3 -3 0.414938 3.079632 -2.070015 Rho 0.3191587E+03 3,-3 40 3 -3 0.781570 -4.072019 3.201761 Rho 0.3195631E+03 3,-3 41 3 -3 -0.107367 0.396913 0.730804 Rho 0.2439589E+04 3,-3 42 3 -3 -2.269369 4.046238 1.218946 Rho 0.4543502E+00 3,-3 43 3 -3 0.141091 0.634603 5.065744 Rho 0.4543505E+00 3,-3 44 3 +1 -0.865340 -1.626444 1.082436 Rho 0.2198785E-01 |GRAD(Rho)| 0.4951301E-13 GRAD(Rho)x -0.6937905E-14 GRAD(Rho)y 0.4843015E-13 GRAD(Rho)z 0.7610743E-14 Laplacian 0.8122561E-01 (-1/4)Del**2(Rho)) -0.2030640E-01 Diamond 0.7718555E-02 Metallicity 0.1464058E+01 Ellipticity -0.2320736E+01 Gb(Abramov) 0.1849256E-01 Vb(Abramov) -0.1667872E-01 Hb(Abramov) 0.1813843E-02 Ex_ueg -0.4549484E-02 Ec_ueg -0.9382869E-03 Delta_ex -0.4729523E-02 Delta_ec 0.1105722E-02 Delta_et -0.9542060E-02 Pxc 0.4848713E+01 Qxc -0.4277316E+01 3,+1 45 3 -1 -3.204839 -1.363491 1.280122 Rho 0.2392617E+00 |GRAD(Rho)| 0.2075528E-15 GRAD(Rho)x -0.6841316E-16 GRAD(Rho)y 0.6667843E-16 GRAD(Rho)z 0.1842602E-15 Laplacian 0.8510394E+00 (-1/4)Del**2(Rho)) -0.2127598E+00 Diamond 0.3022674E+01 Metallicity 0.7466529E+01 Ellipticity 0.1605051E-01 Gb(Abramov) 0.4066028E+00 Vb(Abramov) -0.6004458E+00 Hb(Abramov) -0.1938430E+00 Ex_ueg -0.1097023E+00 Ec_ueg -0.1438809E-01 Delta_ex -0.1028681E+00 Delta_ec 0.1904573E-01 Delta_et -0.2647931E+00 Pxc 0.7624524E+01 Qxc -0.5401109E+01 3,-1 46 3 -1 -2.157165 3.870463 1.146199 Rho 0.3304659E+00 |GRAD(Rho)| 0.6827309E-14 GRAD(Rho)x 0.1762726E-14 GRAD(Rho)y -0.6595790E-14 GRAD(Rho)z 0.2241546E-16 Laplacian -0.1736250E+01 (-1/4)Del**2(Rho)) 0.4340625E+00 Diamond 0.6173659E+01 Metallicity -0.6269200E+01 Ellipticity 0.3238185E-02 Gb(Abramov) 0.1641624E+00 Vb(Abramov) -0.7623873E+00 Hb(Abramov) -0.5982249E+00 Ex_ueg -0.1687410E+00 Ec_ueg -0.2091772E-01 Delta_ex 0.1755599E+00 Delta_ec 0.5975201E-01 Delta_et -0.1440309E+01 Pxc 0.8066894E+01 Qxc 0.2938143E+01 3,-1 47 3 -1 -1.477979 3.188031 -1.153176 Rho 0.9395895E-01 |GRAD(Rho)| 0.1791339E-12 GRAD(Rho)x 0.1210987E-12 GRAD(Rho)y 0.9811103E-13 GRAD(Rho)z 0.8830781E-13 Laplacian 0.3591010E+00 (-1/4)Del**2(Rho)) -0.8977526E-01 Diamond 0.4143037E+00 Metallicity 0.3726434E+01 Ellipticity 0.1163273E-02 Gb(Abramov) 0.1156071E+00 Vb(Abramov) -0.1414390E+00 Hb(Abramov) -0.2583185E-01 Ex_ueg -0.3154782E-01 Ec_ueg -0.4960583E-02 Delta_ex -0.3449413E-01 Delta_ec 0.1015215E-01 Delta_et -0.1245319E+00 Pxc 0.6359699E+01 Qxc -0.3397717E+01 3,-1 48 3 -1 -1.259072 3.460799 0.192740 Rho 0.1445731E+00 |GRAD(Rho)| 0.8256813E-16 GRAD(Rho)x -0.4121324E-16 GRAD(Rho)y -0.7139132E-16 GRAD(Rho)z -0.4716279E-17 Laplacian 0.5367014E+00 (-1/4)Del**2(Rho)) -0.1341754E+00 Diamond 0.1058420E+01 Metallicity 0.5113204E+01 Ellipticity 0.1403636E+00 Gb(Abramov) 0.2037946E+00 Vb(Abramov) -0.2734138E+00 Hb(Abramov) -0.6961921E-01 Ex_ueg -0.5604048E-01 Ec_ueg -0.8097027E-02 Delta_ex -0.5730534E-01 Delta_ec 0.1407600E-01 Delta_et -0.1871299E+00 Pxc 0.6921119E+01 Qxc -0.4071137E+01 3,-1 49 3 -1 -0.860506 4.526083 -0.800535 Rho 0.2487932E+00 |GRAD(Rho)| 0.7269704E-13 GRAD(Rho)x -0.4639789E-14 GRAD(Rho)y -0.7249854E-13 GRAD(Rho)z -0.2700748E-14 Laplacian 0.9027422E+00 (-1/4)Del**2(Rho)) -0.2256855E+00 Diamond 0.3353836E+01 Metallicity 0.7512429E+01 Ellipticity 0.5241100E-02 Gb(Abramov) 0.4330314E+00 Vb(Abramov) -0.6403774E+00 Hb(Abramov) -0.2073459E+00 Ex_ueg -0.1155677E+00 Ec_ueg -0.1504908E-01 Delta_ex -0.1102018E+00 Delta_ec 0.1990780E-01 Delta_et -0.2768739E+00 Pxc 0.7679386E+01 Qxc -0.5535611E+01 3,-1 50 3 -1 0.323116 -1.879558 1.192454 Rho 0.3308435E-01 |GRAD(Rho)| 0.6701662E-16 GRAD(Rho)x 0.4628042E-16 GRAD(Rho)y -0.4483801E-16 GRAD(Rho)z -0.1840931E-16 Laplacian 0.1307244E+00 (-1/4)Del**2(Rho)) -0.3268111E-01 Diamond 0.3685082E-01 Metallicity 0.1797328E+01 Ellipticity 0.1499116E+00 Gb(Abramov) 0.3157718E-01 Vb(Abramov) -0.3047326E-01 Hb(Abramov) 0.1103924E-02 Ex_ueg -0.7844197E-02 Ec_ueg -0.1503771E-02 Delta_ex -0.9642215E-02 Delta_ec 0.3779315E-02 Delta_et -0.3566524E-01 Pxc 0.5216349E+01 Qxc -0.2551313E+01 3,-1 51 3 -1 1.312160 -1.421674 -1.734298 Rho 0.1220413E+00 |GRAD(Rho)| 0.1345021E-12 GRAD(Rho)x 0.8405108E-13 GRAD(Rho)y 0.1040835E-12 GRAD(Rho)z 0.1388719E-13 Laplacian 0.5035757E+00 (-1/4)Del**2(Rho)) -0.1258939E+00 Diamond 0.8045468E+00 Metallicity 0.4108910E+01 Ellipticity 0.1131794E-01 Gb(Abramov) 0.1701438E+00 Vb(Abramov) -0.2143936E+00 Hb(Abramov) -0.4424983E-01 Ex_ueg -0.4470894E-01 Ec_ueg -0.6678594E-02 Delta_ex -0.5154731E-01 Delta_ec 0.1361808E-01 Delta_et -0.1758660E+00 Pxc 0.6694364E+01 Qxc -0.3785211E+01 3,-1 52 3 +1 0.509971 -0.089377 -0.956446 Rho 0.9302822E-02 |GRAD(Rho)| 0.2213947E-15 GRAD(Rho)x 0.6597488E-16 GRAD(Rho)y -0.2080794E-15 GRAD(Rho)z 0.3695833E-16 Laplacian 0.3900841E-01 (-1/4)Del**2(Rho)) -0.9752102E-02 Diamond 0.1165131E-02 Metallicity 0.7269080E+00 Ellipticity -0.1402584E+01 Gb(Abramov) 0.7682882E-02 Vb(Abramov) -0.5613661E-02 Hb(Abramov) 0.2069221E-02 Ex_ueg -0.1445012E-02 Ec_ueg -0.3365350E-03 Delta_ex -0.1819269E-02 Delta_ec 0.5512164E-03 Delta_et -0.3842384E-02 Pxc 0.4293793E+01 Qxc -0.3300461E+01 3,+1 53 3 +3 1.394474 0.119158 -0.465919 Rho 0.4944712E-02 |GRAD(Rho)| 0.4751605E-13 GRAD(Rho)x -0.4327876E-13 GRAD(Rho)y -0.1161786E-13 GRAD(Rho)z -0.1580344E-13 Laplacian 0.2010909E-01 (-1/4)Del**2(Rho)) -0.5027273E-02 Diamond 0.1462439E-03 Metallicity 0.4918006E+00 Ellipticity -0.1631491E+00 Gb(Abramov) 0.3763585E-02 Vb(Abramov) -0.2499896E-02 Hb(Abramov) 0.1263688E-02 Ex_ueg -0.6221662E-03 Ec_ueg -0.1445343E-03 Delta_ex -0.7000956E-03 Delta_ec 0.1019391E-03 Delta_et -0.7668264E-03 Pxc 0.4304626E+01 Qxc -0.6867785E+01 3,+3 54 3 +1 1.317965 1.130724 -0.222534 Rho 0.8719457E-02 |GRAD(Rho)| 0.6621604E-13 GRAD(Rho)x 0.6275005E-13 GRAD(Rho)y -0.1387913E-13 GRAD(Rho)z 0.1594883E-13 Laplacian 0.3537604E-01 (-1/4)Del**2(Rho)) -0.8844010E-02 Diamond 0.1003278E-02 Metallicity 0.7195367E+00 Ellipticity -0.1449582E+01 Gb(Abramov) 0.6956605E-02 Vb(Abramov) -0.5069200E-02 Hb(Abramov) 0.1887405E-02 Ex_ueg -0.1325473E-02 Ec_ueg -0.3103281E-03 Delta_ex -0.1638849E-02 Delta_ec 0.5282862E-03 Delta_et -0.3598975E-02 Pxc 0.4271199E+01 Qxc -0.3102198E+01 3,+1 55 3 -1 0.403234 0.629444 1.014501 Rho 0.2044468E+00 |GRAD(Rho)| 0.2088911E-15 GRAD(Rho)x -0.9987142E-16 GRAD(Rho)y 0.1566165E-15 GRAD(Rho)z -0.9556390E-16 Laplacian 0.7554080E+00 (-1/4)Del**2(Rho)) -0.1888520E+00 Diamond 0.2435272E+01 Metallicity 0.6472404E+01 Ellipticity 0.3623394E-01 Gb(Abramov) 0.3296224E+00 Vb(Abramov) -0.4703928E+00 Hb(Abramov) -0.1407704E+00 Ex_ueg -0.8895266E-01 Ec_ueg -0.1201615E-01 Delta_ex -0.8909037E-01 Delta_ec 0.2020389E-01 Delta_et -0.2872225E+00 Pxc 0.7402758E+01 Qxc -0.4409565E+01 3,-1 56 3 +1 -0.110435 0.542173 2.617100 Rho 0.6857278E-02 |GRAD(Rho)| 0.4017457E-14 GRAD(Rho)x 0.2419871E-14 GRAD(Rho)y 0.6729884E-15 GRAD(Rho)z -0.3135486E-14 Laplacian 0.3224342E-01 (-1/4)Del**2(Rho)) -0.8060855E-02 Diamond 0.9720754E-03 Metallicity 0.5289627E+00 Ellipticity -0.1680976E+01 Gb(Abramov) 0.6084552E-02 Vb(Abramov) -0.4108249E-02 Hb(Abramov) 0.1976303E-02 Ex_ueg -0.9621751E-03 Ec_ueg -0.2276943E-03 Delta_ex -0.1597764E-02 Delta_ec 0.8214944E-03 Delta_et -0.4978391E-02 Pxc 0.4225732E+01 Qxc -0.1944948E+01 3,+1 57 3 -1 0.116237 1.017487 -2.748353 Rho 0.9465840E-01 |GRAD(Rho)| 0.6893717E-16 GRAD(Rho)x -0.5794722E-16 GRAD(Rho)y -0.2156461E-16 GRAD(Rho)z -0.3048641E-16 Laplacian 0.3681339E+00 (-1/4)Del**2(Rho)) -0.9203348E-01 Diamond 0.4284510E+00 Metallicity 0.3680210E+01 Ellipticity 0.1196262E-01 Gb(Abramov) 0.1178061E+00 Vb(Abramov) -0.1435787E+00 Hb(Abramov) -0.2577259E-01 Ex_ueg -0.3186133E-01 Ec_ueg -0.5002629E-02 Delta_ex -0.3542068E-01 Delta_ec 0.1038767E-01 Delta_et -0.1276119E+00 Pxc 0.6368918E+01 Qxc -0.3409878E+01 3,-1 58 3 -1 0.381466 1.240476 -1.434785 Rho 0.4632359E-01 |GRAD(Rho)| 0.4918082E-14 GRAD(Rho)x 0.2965590E-14 GRAD(Rho)y -0.4114857E-16 GRAD(Rho)z -0.3923151E-14 Laplacian 0.1876704E+00 (-1/4)Del**2(Rho)) -0.4691760E-01 Diamond 0.8696610E-01 Metallicity 0.2193921E+01 Ellipticity 0.2399819E-01 Gb(Abramov) 0.4843399E-01 Vb(Abramov) -0.4995038E-01 Hb(Abramov) -0.1516387E-02 Ex_ueg -0.1228725E-01 Ec_ueg -0.2212686E-02 Delta_ex -0.1521209E-01 Delta_ec 0.5698314E-02 Delta_et -0.5891718E-01 Pxc 0.5553091E+01 Qxc -0.2669577E+01 3,-1 59 3 +1 1.539292 -0.325240 0.417014 Rho 0.9005434E-02 |GRAD(Rho)| 0.8601081E-17 GRAD(Rho)x -0.8240346E-17 GRAD(Rho)y 0.1557976E-17 GRAD(Rho)z 0.1909973E-17 Laplacian 0.3778280E-01 (-1/4)Del**2(Rho)) -0.9445700E-02 Diamond 0.1177513E-02 Metallicity 0.7109298E+00 Ellipticity -0.1485061E+01 Gb(Abramov) 0.7416338E-02 Vb(Abramov) -0.5386977E-02 Hb(Abramov) 0.2029362E-02 Ex_ueg -0.1383751E-02 Ec_ueg -0.3231566E-03 Delta_ex -0.1789093E-02 Delta_ec 0.6079708E-03 Delta_et -0.4143804E-02 Pxc 0.4281982E+01 Qxc -0.2942728E+01 3,+1 60 3 +3 1.333876 2.251895 -0.086845 Rho 0.3806659E-02 |GRAD(Rho)| 0.5368308E-16 GRAD(Rho)x -0.4983681E-16 GRAD(Rho)y -0.4363626E-17 GRAD(Rho)z -0.1947111E-16 Laplacian 0.1549356E-01 (-1/4)Del**2(Rho)) -0.3873390E-02 Diamond 0.1255029E-03 Metallicity 0.4127642E+00 Ellipticity -0.2347109E+00 Gb(Abramov) 0.2848726E-02 Vb(Abramov) -0.1824062E-02 Hb(Abramov) 0.1024664E-02 Ex_ueg -0.4389790E-03 Ec_ueg -0.9592559E-04 Delta_ex -0.5646796E-03 Delta_ec 0.1897748E-03 Delta_et -0.1072458E-02 Pxc 0.4576245E+01 Qxc -0.2975525E+01 3,+3 61 3 -1 1.103824 -2.010387 2.559955 Rho 0.1584416E+00 |GRAD(Rho)| 0.6634856E-14 GRAD(Rho)x -0.4210702E-14 GRAD(Rho)y -0.4777591E-14 GRAD(Rho)z -0.1861697E-14 Laplacian 0.6585898E+00 (-1/4)Del**2(Rho)) -0.1646474E+00 Diamond 0.1397352E+01 Metallicity 0.4854155E+01 Ellipticity 0.1586586E-01 Gb(Abramov) 0.2429690E+00 Vb(Abramov) -0.3212906E+00 Hb(Abramov) -0.7832156E-01 Ex_ueg -0.6332047E-01 Ec_ueg -0.8986071E-02 Delta_ex -0.7142894E-01 Delta_ec 0.1601960E-01 Delta_et -0.2136715E+00 Pxc 0.7046513E+01 Qxc -0.4458847E+01 3,-1 62 3 +1 -0.879849 -2.383054 -0.604441 Rho 0.4317978E-02 |GRAD(Rho)| 0.5431778E-17 GRAD(Rho)x -0.2726000E-17 GRAD(Rho)y 0.8385441E-19 GRAD(Rho)z -0.4697458E-17 Laplacian 0.1694760E-01 (-1/4)Del**2(Rho)) -0.4236899E-02 Diamond 0.2182759E-03 Metallicity 0.4655565E+00 Ellipticity -0.1393954E+01 Gb(Abramov) 0.3153352E-02 Vb(Abramov) -0.2069805E-02 Hb(Abramov) 0.1083547E-02 Ex_ueg -0.5193087E-03 Ec_ueg -0.1176817E-03 Delta_ex -0.6993946E-03 Delta_ec 0.3194597E-03 Delta_et -0.1747849E-02 Pxc 0.4412824E+01 Qxc -0.2189305E+01 3,+1 63 3 +1 1.931836 -1.394633 1.215875 Rho 0.4896372E-02 |GRAD(Rho)| 0.3841418E-17 GRAD(Rho)x -0.3775060E-17 GRAD(Rho)y -0.5641372E-19 GRAD(Rho)z 0.7086787E-18 Laplacian 0.1876065E-01 (-1/4)Del**2(Rho)) -0.4690161E-02 Diamond 0.3504340E-03 Metallicity 0.5185883E+00 Ellipticity -0.1894826E+01 Gb(Abramov) 0.3532151E-02 Vb(Abramov) -0.2374141E-02 Hb(Abramov) 0.1158010E-02 Ex_ueg -0.6140696E-03 Ec_ueg -0.1424560E-03 Delta_ex -0.8574664E-03 Delta_ec 0.4630320E-03 Delta_et -0.2550639E-02 Pxc 0.4310592E+01 Qxc -0.1851851E+01 3,+1 64 3 +3 1.743377 -0.878526 1.241448 Rho 0.4569377E-02 |GRAD(Rho)| 0.8606742E-16 GRAD(Rho)x -0.2973489E-16 GRAD(Rho)y 0.8041148E-16 GRAD(Rho)z 0.7578364E-17 Laplacian 0.1875942E-01 (-1/4)Del**2(Rho)) -0.4689854E-02 Diamond 0.1854563E-03 Metallicity 0.4621917E+00 Ellipticity -0.3828113E+00 Gb(Abramov) 0.3487838E-02 Vb(Abramov) -0.2285822E-02 Hb(Abramov) 0.1202016E-02 Ex_ueg -0.5600082E-03 Ec_ueg -0.1284287E-03 Delta_ex -0.7050894E-03 Delta_ec 0.2128308E-03 Delta_et -0.1279123E-02 Pxc 0.4360461E+01 Qxc -0.3312911E+01 3,+3 65 3 +1 2.287707 1.871605 1.215404 Rho 0.1318137E-01 |GRAD(Rho)| 0.1691646E-16 GRAD(Rho)x -0.8118223E-17 GRAD(Rho)y 0.1483786E-16 GRAD(Rho)z 0.3147000E-18 Laplacian 0.4578516E-01 (-1/4)Del**2(Rho)) -0.1144629E-01 Diamond 0.2473077E-02 Metallicity 0.1107021E+01 Ellipticity -0.2584287E+01 Gb(Abramov) 0.9742741E-02 Vb(Abramov) -0.8039193E-02 Hb(Abramov) 0.1703549E-02 Ex_ueg -0.2299671E-02 Ec_ueg -0.5143762E-03 Delta_ex -0.2405641E-02 Delta_ec 0.7700692E-03 Delta_et -0.5779805E-02 Pxc 0.4470797E+01 Qxc -0.3123928E+01 3,+1 66 3 +1 0.840158 -0.684242 1.736518 Rho 0.9400400E-02 |GRAD(Rho)| 0.3738713E-15 GRAD(Rho)x 0.3399969E-15 GRAD(Rho)y -0.1436031E-15 GRAD(Rho)z 0.5966595E-16 Laplacian 0.3777935E-01 (-1/4)Del**2(Rho)) -0.9444837E-02 Diamond 0.1246467E-02 Metallicity 0.7637231E+00 Ellipticity -0.1561609E+01 Gb(Abramov) 0.7498765E-02 Vb(Abramov) -0.5552692E-02 Hb(Abramov) 0.1946072E-02 Ex_ueg -0.1465256E-02 Ec_ueg -0.3409330E-03 Delta_ex -0.1807404E-02 Delta_ec 0.6066289E-03 Delta_et -0.4182787E-02 Pxc 0.4297783E+01 Qxc -0.2979422E+01 3,+1 67 3 +1 1.519878 2.598108 -0.376879 Rho 0.4108405E-02 |GRAD(Rho)| 0.2605380E-17 GRAD(Rho)x -0.1595143E-17 GRAD(Rho)y 0.9096576E-18 GRAD(Rho)z -0.1848256E-17 Laplacian 0.1673630E-01 (-1/4)Del**2(Rho)) -0.4184075E-02 Diamond 0.2967160E-03 Metallicity 0.4339195E+00 Ellipticity -0.2246975E+01 Gb(Abramov) 0.3091975E-02 Vb(Abramov) -0.1999875E-02 Hb(Abramov) 0.1092100E-02 Ex_ueg -0.4859774E-03 Ec_ueg -0.1087479E-03 Delta_ex -0.7979349E-03 Delta_ec 0.5204211E-03 Delta_et -0.2666832E-02 Pxc 0.4468842E+01 Qxc -0.1533249E+01 3,+1 68 3 -1 1.503328 3.703891 1.190284 Rho 0.1492284E+00 |GRAD(Rho)| 0.5828312E-13 GRAD(Rho)x 0.4464212E-13 GRAD(Rho)y -0.6961354E-14 GRAD(Rho)z 0.3681769E-13 Laplacian 0.6356317E+00 (-1/4)Del**2(Rho)) -0.1589079E+00 Diamond 0.1260966E+01 Metallicity 0.4551557E+01 Ellipticity 0.1180119E-01 Gb(Abramov) 0.2264851E+00 Vb(Abramov) -0.2940622E+00 Hb(Abramov) -0.6757712E-01 Ex_ueg -0.5845931E-01 Ec_ueg -0.8394138E-02 Delta_ex -0.6798195E-01 Delta_ec 0.1580450E-01 Delta_et -0.2094510E+00 Pxc 0.6964301E+01 Qxc -0.4301431E+01 3,-1 69 3 +1 2.224901 -0.954437 1.455091 Rho 0.5013914E-02 |GRAD(Rho)| 0.1146698E-16 GRAD(Rho)x 0.4031222E-17 GRAD(Rho)y -0.2019227E-17 GRAD(Rho)z -0.1054342E-16 Laplacian 0.2053569E-01 (-1/4)Del**2(Rho)) -0.5133923E-02 Diamond 0.4871657E-03 Metallicity 0.4928695E+00 Ellipticity -0.3791563E+01 Gb(Abramov) 0.3844341E-02 Vb(Abramov) -0.2554759E-02 Hb(Abramov) 0.1289582E-02 Ex_ueg -0.6338029E-03 Ec_ueg -0.1475116E-03 Delta_ex -0.1027556E-02 Delta_ec 0.6573558E-03 Delta_et -0.3568649E-02 Pxc 0.4296630E+01 Qxc -0.1563166E+01 3,+1 70 3 -1 2.164501 -1.094349 1.398304 Rho 0.5024577E-02 |GRAD(Rho)| 0.4468344E-15 GRAD(Rho)x 0.2648609E-16 GRAD(Rho)y 0.4197739E-15 GRAD(Rho)z 0.1508287E-15 Laplacian 0.1995674E-01 (-1/4)Del**2(Rho)) -0.4989186E-02 Diamond 0.5358440E-03 Metallicity 0.5089667E+00 Ellipticity 0.3398695E+01 Gb(Abramov) 0.3749345E-02 Vb(Abramov) -0.2509505E-02 Hb(Abramov) 0.1239840E-02 Ex_ueg -0.6356007E-03 Ec_ueg -0.1479706E-03 Delta_ex -0.1055322E-02 Delta_ec 0.7393911E-03 Delta_et -0.3976591E-02 Pxc 0.4295453E+01 Qxc -0.1427285E+01 3,-1 71 3 +1 2.198679 -0.069455 -1.120102 Rho 0.1071653E-01 |GRAD(Rho)| 0.1101888E-16 GRAD(Rho)x -0.5863426E-17 GRAD(Rho)y -0.6065934E-17 GRAD(Rho)z -0.7088053E-17 Laplacian 0.5134786E-01 (-1/4)Del**2(Rho)) -0.1283697E-01 Diamond 0.1859030E-02 Metallicity 0.6990599E+00 Ellipticity -0.1320441E+01 Gb(Abramov) 0.1005361E-01 Vb(Abramov) -0.7270258E-02 Hb(Abramov) 0.2783354E-02 Ex_ueg -0.1744981E-02 Ec_ueg -0.4006485E-03 Delta_ex -0.2482675E-02 Delta_ec 0.7246511E-03 Delta_et -0.5237416E-02 Pxc 0.4355391E+01 Qxc -0.3426028E+01 3,+1 72 3 -1 4.362162 0.625808 0.077931 Rho 0.2419316E+00 |GRAD(Rho)| 0.8240293E-15 GRAD(Rho)x 0.6065027E-15 GRAD(Rho)y -0.4286139E-15 GRAD(Rho)z -0.3570278E-15 Laplacian 0.8493489E+00 (-1/4)Del**2(Rho)) -0.2123372E+00 Diamond 0.3056663E+01 Metallicity 0.7621045E+01 Ellipticity 0.4491518E-02 Gb(Abramov) 0.4112634E+00 Vb(Abramov) -0.6101896E+00 Hb(Abramov) -0.1989262E+00 Ex_ueg -0.1113376E+00 Ec_ueg -0.1457274E-01 Delta_ex -0.1029583E+00 Delta_ec 0.1894044E-01 Delta_et -0.2634188E+00 Pxc 0.7640127E+01 Qxc -0.5435896E+01 3,-1 73 3 +1 2.937353 1.829465 2.111121 Rho 0.1165289E-01 |GRAD(Rho)| 0.9052968E-15 GRAD(Rho)x -0.2073152E-15 GRAD(Rho)y 0.3900044E-16 GRAD(Rho)z -0.8803758E-15 Laplacian 0.4966837E-01 (-1/4)Del**2(Rho)) -0.1241709E-01 Diamond 0.1722693E-02 Metallicity 0.8309782E+00 Ellipticity -0.1309813E+01 Gb(Abramov) 0.9997783E-02 Vb(Abramov) -0.7578475E-02 Hb(Abramov) 0.2419309E-02 Ex_ueg -0.1951178E-02 Ec_ueg -0.4435692E-03 Delta_ex -0.2365808E-02 Delta_ec 0.5432784E-03 Delta_et -0.4123635E-02 Pxc 0.4398812E+01 Qxc -0.4354689E+01 3,+1 74 3 -1 2.937695 3.118081 1.353995 Rho 0.2009434E+00 |GRAD(Rho)| 0.1890303E-11 GRAD(Rho)x 0.6010720E-12 GRAD(Rho)y -0.1584047E-11 GRAD(Rho)z -0.8383040E-12 Laplacian 0.7459160E+00 (-1/4)Del**2(Rho)) -0.1864790E+00 Diamond 0.2152355E+01 Metallicity 0.6368633E+01 Ellipticity 0.4449022E-01 Gb(Abramov) 0.3222554E+00 Vb(Abramov) -0.4580317E+00 Hb(Abramov) -0.1357764E+00 Ex_ueg -0.8692608E-01 Ec_ueg -0.1178117E-01 Delta_ex -0.8622416E-01 Delta_ec 0.1759537E-01 Delta_et -0.2422041E+00 Pxc 0.7378389E+01 Qxc -0.4900389E+01 3,-1 75 3 -1 -2.264027 1.971921 -1.862201 Rho 0.1784269E+00 |GRAD(Rho)| 0.2287117E-15 GRAD(Rho)x 0.1919665E-15 GRAD(Rho)y -0.4640385E-16 GRAD(Rho)z 0.1153456E-15 Laplacian 0.6731082E+00 (-1/4)Del**2(Rho)) -0.1682770E+00 Diamond 0.1678711E+01 Metallicity 0.5789337E+01 Ellipticity 0.5673731E-01 Gb(Abramov) 0.2745534E+00 Vb(Abramov) -0.3808298E+00 Hb(Abramov) -0.1062764E+00 Ex_ueg -0.7418774E-01 Ec_ueg -0.1028745E-01 Delta_ex -0.7546122E-01 Delta_ec 0.1631816E-01 Delta_et -0.2218695E+00 Pxc 0.7211480E+01 Qxc -0.4624371E+01 3,-1 76 3 -1 -1.512612 1.800595 1.191216 Rho 0.6946085E-02 |GRAD(Rho)| 0.6371741E-15 GRAD(Rho)x 0.3946348E-15 GRAD(Rho)y -0.4012933E-15 GRAD(Rho)z -0.2986937E-15 Laplacian 0.3001941E-01 (-1/4)Del**2(Rho)) -0.7504852E-02 Diamond 0.1493284E-02 Metallicity 0.5804675E+00 Ellipticity 0.7490652E+00 Gb(Abramov) 0.5729288E-02 Vb(Abramov) -0.3953725E-02 Hb(Abramov) 0.1775563E-02 Ex_ueg -0.9788253E-03 Ec_ueg -0.2315987E-03 Delta_ex -0.1834586E-02 Delta_ec 0.1377026E-02 Delta_et -0.8085966E-02 Pxc 0.4226385E+01 Qxc -0.1332281E+01 3,-1 77 3 -1 -1.142104 -1.200326 0.539355 Rho 0.3207937E-01 |GRAD(Rho)| 0.1365757E-16 GRAD(Rho)x -0.2745446E-17 GRAD(Rho)y 0.1229807E-16 GRAD(Rho)z 0.5267751E-17 Laplacian 0.1206626E+00 (-1/4)Del**2(Rho)) -0.3016564E-01 Diamond 0.3043931E-01 Metallicity 0.1849625E+01 Ellipticity 0.3544671E+00 Gb(Abramov) 0.2940962E-01 Vb(Abramov) -0.2865359E-01 Hb(Abramov) 0.7560258E-03 Ex_ueg -0.7528115E-02 Ec_ueg -0.1451354E-02 Delta_ex -0.8663315E-02 Delta_ec 0.3186232E-02 Delta_et -0.2982042E-01 Pxc 0.5186959E+01 Qxc -0.2718985E+01 3,-1 78 3 +1 -1.148459 -0.866959 0.701659 Rho 0.2998022E-01 |GRAD(Rho)| 0.3853680E-15 GRAD(Rho)x -0.7417465E-16 GRAD(Rho)y 0.3104604E-15 GRAD(Rho)z 0.2159189E-15 Laplacian 0.1123019E+00 (-1/4)Del**2(Rho)) -0.2807548E-01 Diamond 0.1283883E-01 Metallicity 0.1775350E+01 Ellipticity -0.1814703E+01 Gb(Abramov) 0.2702429E-01 Vb(Abramov) -0.2597309E-01 Hb(Abramov) 0.1051193E-02 Ex_ueg -0.6878569E-02 Ec_ueg -0.1342587E-02 Delta_ex -0.6820243E-02 Delta_ec 0.9886275E-03 Delta_et -0.9199569E-02 Pxc 0.5123370E+01 Qxc -0.6898699E+01 3,+1 79 3 +1 -0.511637 1.055348 -1.808532 Rho 0.2445300E-01 |GRAD(Rho)| 0.2360676E-16 GRAD(Rho)x -0.1105103E-16 GRAD(Rho)y -0.9900425E-17 GRAD(Rho)z -0.1836124E-16 Laplacian 0.9746035E-01 (-1/4)Del**2(Rho)) -0.2436509E-01 Diamond 0.1390300E-01 Metallicity 0.1456595E+01 Ellipticity -0.1046222E+02 Gb(Abramov) 0.2215840E-01 Vb(Abramov) -0.1995171E-01 Hb(Abramov) 0.2206686E-02 Ex_ueg -0.5241970E-02 Ec_ueg -0.1061213E-02 Delta_ex -0.6197921E-02 Delta_ec 0.1961099E-02 Delta_et -0.1714140E-01 Pxc 0.4939602E+01 Qxc -0.3160432E+01 3,+1 80 3 +1 -1.296582 1.809992 0.945537 Rho 0.6727309E-02 |GRAD(Rho)| 0.3318898E-14 GRAD(Rho)x 0.1882588E-14 GRAD(Rho)y -0.1754335E-14 GRAD(Rho)z -0.2096009E-14 Laplacian 0.3065822E-01 (-1/4)Del**2(Rho)) -0.7664555E-02 Diamond 0.1014024E-02 Metallicity 0.5388509E+00 Ellipticity -0.2172714E+01 Gb(Abramov) 0.5798045E-02 Vb(Abramov) -0.3931536E-02 Hb(Abramov) 0.1866510E-02 Ex_ueg -0.9379368E-03 Ec_ueg -0.2219869E-03 Delta_ex -0.1583791E-02 Delta_ec 0.9075721E-03 Delta_et -0.5409141E-02 Pxc 0.4225190E+01 Qxc -0.1745085E+01 3,+1 81 3 -1 -0.521385 0.486369 2.840784 Rho 0.7609152E-02 |GRAD(Rho)| 0.3001659E-13 GRAD(Rho)x -0.2949859E-13 GRAD(Rho)y -0.1809165E-14 GRAD(Rho)z -0.5249388E-14 Laplacian 0.3317501E-01 (-1/4)Del**2(Rho)) -0.8293753E-02 Diamond 0.1953510E-02 Metallicity 0.6114521E+00 Ellipticity 0.2729949E+00 Gb(Abramov) 0.6374374E-02 Vb(Abramov) -0.4454995E-02 Hb(Abramov) 0.1919379E-02 Ex_ueg -0.1105351E-02 Ec_ueg -0.2608673E-03 Delta_ex -0.2107201E-02 Delta_ec 0.1605250E-02 Delta_et -0.9673540E-02 Pxc 0.4237214E+01 Qxc -0.1312694E+01 3,-1 82 3 +1 -1.240472 2.085437 -1.066590 Rho 0.2286657E-01 |GRAD(Rho)| 0.1889910E-15 GRAD(Rho)x 0.8988980E-18 GRAD(Rho)y 0.1825942E-15 GRAD(Rho)z -0.4874592E-16 Laplacian 0.8899251E-01 (-1/4)Del**2(Rho)) -0.2224813E-01 Diamond 0.1108825E-01 Metallicity 0.1426466E+01 Ellipticity -0.5250206E+01 Gb(Abramov) 0.2012145E-01 Vb(Abramov) -0.1799478E-01 Hb(Abramov) 0.2126676E-02 Ex_ueg -0.4793504E-02 Ec_ueg -0.9819109E-03 Delta_ex -0.5501987E-02 Delta_ec 0.1683432E-02 Delta_et -0.1448649E-01 Pxc 0.4881812E+01 Qxc -0.3268315E+01 3,+1 83 3 +1 0.539520 2.262162 0.556211 Rho 0.7300955E-02 |GRAD(Rho)| 0.2945244E-13 GRAD(Rho)x -0.1417787E-13 GRAD(Rho)y -0.1840000E-13 GRAD(Rho)z -0.1810730E-13 Laplacian 0.3073448E-01 (-1/4)Del**2(Rho)) -0.7683621E-02 Diamond 0.7478276E-03 Metallicity 0.6160558E+00 Ellipticity -0.1436947E+01 Gb(Abramov) 0.5911337E-02 Vb(Abramov) -0.4139053E-02 Hb(Abramov) 0.1772284E-02 Ex_ueg -0.1046063E-02 Ec_ueg -0.2472377E-03 Delta_ex -0.1397749E-02 Delta_ec 0.5222407E-03 Delta_et -0.3345338E-02 Pxc 0.4231003E+01 Qxc -0.2676446E+01 3,+1 84 3 -1 0.134405 3.753041 0.039231 Rho 0.1268645E+00 |GRAD(Rho)| 0.1009557E-15 GRAD(Rho)x -0.4563136E-16 GRAD(Rho)y 0.4574994E-16 GRAD(Rho)z -0.7756789E-16 Laplacian 0.5407295E+00 (-1/4)Del**2(Rho)) -0.1351824E+00 Diamond 0.8979474E+00 Metallicity 0.4081940E+01 Ellipticity 0.2479557E-01 Gb(Abramov) 0.1820893E+00 Vb(Abramov) -0.2289962E+00 Hb(Abramov) -0.4690693E-01 Ex_ueg -0.4708022E-01 Ec_ueg -0.6979404E-02 Delta_ex -0.5577620E-01 Delta_ec 0.1433131E-01 Delta_et -0.1860306E+00 Pxc 0.6745594E+01 Qxc -0.3891912E+01 3,-1 85 3 -1 1.093516 0.602729 3.831136 Rho 0.1457049E+00 |GRAD(Rho)| 0.8671326E-12 GRAD(Rho)x 0.8118038E-12 GRAD(Rho)y -0.1112580E-12 GRAD(Rho)z -0.2837520E-12 Laplacian 0.5585393E+00 (-1/4)Del**2(Rho)) -0.1396348E+00 Diamond 0.1108089E+01 Metallicity 0.4977557E+01 Ellipticity 0.1607396E+00 Gb(Abramov) 0.2089299E+00 Vb(Abramov) -0.2782251E+00 Hb(Abramov) -0.6929512E-01 Ex_ueg -0.5662617E-01 Ec_ueg -0.8169134E-02 Delta_ex -0.5971142E-01 Delta_ec 0.1455140E-01 Delta_et -0.1935268E+00 Pxc 0.6931723E+01 Qxc -0.4103482E+01 3,-1 86 3 -1 1.557014 0.716294 2.426628 Rho 0.5348639E-01 |GRAD(Rho)| 0.1422392E-15 GRAD(Rho)x 0.5566235E-16 GRAD(Rho)y -0.1824445E-16 GRAD(Rho)z 0.1296181E-15 Laplacian 0.2232278E+00 (-1/4)Del**2(Rho)) -0.5580695E-01 Diamond 0.1286224E+00 Metallicity 0.2343889E+01 Ellipticity 0.1689870E-01 Gb(Abramov) 0.5900551E-01 Vb(Abramov) -0.6220408E-01 Hb(Abramov) -0.3198563E-02 Ex_ueg -0.1488365E-01 Ec_ueg -0.2608476E-02 Delta_ex -0.1887105E-01 Delta_ec 0.6971675E-02 Delta_et -0.7492456E-01 Pxc 0.5705880E+01 Qxc -0.2706818E+01 3,-1 87 3 -1 1.520062 1.397221 -3.229430 Rho 0.2442885E+00 |GRAD(Rho)| 0.9523173E-15 GRAD(Rho)x -0.3999080E-15 GRAD(Rho)y -0.9910963E-16 GRAD(Rho)z 0.8585797E-15 Laplacian 0.8794563E+00 (-1/4)Del**2(Rho)) -0.2198641E+00 Diamond 0.3184341E+01 Metallicity 0.7480038E+01 Ellipticity 0.1692487E-02 Gb(Abramov) 0.4206747E+00 Vb(Abramov) -0.6214853E+00 Hb(Abramov) -0.2008106E+00 Ex_ueg -0.1127861E+00 Ec_ueg -0.1473607E-01 Delta_ex -0.1067854E+00 Delta_ec 0.1939010E-01 Delta_et -0.2690278E+00 Pxc 0.7653747E+01 Qxc -0.5507213E+01 3,-1 88 3 -1 1.686390 2.187681 1.756643 Rho 0.1759221E-01 |GRAD(Rho)| 0.4649417E-16 GRAD(Rho)x 0.1745713E-16 GRAD(Rho)y 0.3856957E-16 GRAD(Rho)z 0.1921835E-16 Laplacian 0.6844187E-01 (-1/4)Del**2(Rho)) -0.1711047E-01 Diamond 0.6880859E-02 Metallicity 0.1198097E+01 Ellipticity 0.6714360E+01 Gb(Abramov) 0.1482365E-01 Vb(Abramov) -0.1253682E-01 Hb(Abramov) 0.2286823E-02 Ex_ueg -0.3379188E-02 Ec_ueg -0.7235120E-03 Delta_ex -0.4115421E-02 Delta_ec 0.1582200E-02 Delta_et -0.1260479E-01 Pxc 0.4670534E+01 Qxc -0.2601075E+01 3,-1 89 3 -1 1.870886 1.351945 -1.755997 Rho 0.1507606E+00 |GRAD(Rho)| 0.1174524E-15 GRAD(Rho)x 0.9610097E-16 GRAD(Rho)y -0.1426742E-16 GRAD(Rho)z 0.6600081E-16 Laplacian 0.6211596E+00 (-1/4)Del**2(Rho)) -0.1552899E+00 Diamond 0.1251043E+01 Metallicity 0.4737577E+01 Ellipticity 0.2299235E-01 Gb(Abramov) 0.2261429E+00 Vb(Abramov) -0.2969959E+00 Hb(Abramov) -0.7085301E-01 Ex_ueg -0.5926097E-01 Ec_ueg -0.8492220E-02 Delta_ex -0.6663725E-01 Delta_ec 0.1546827E-01 Delta_et -0.2054252E+00 Pxc 0.6978267E+01 Qxc -0.4307997E+01 3,-1 90 3 -1 2.066179 -2.740487 -1.593614 Rho 0.2342124E+00 |GRAD(Rho)| 0.8507206E-15 GRAD(Rho)x -0.8217710E-15 GRAD(Rho)y 0.1215933E-15 GRAD(Rho)z 0.1833928E-15 Laplacian 0.8603907E+00 (-1/4)Del**2(Rho)) -0.2150977E+00 Diamond 0.2950069E+01 Metallicity 0.7127447E+01 Ellipticity 0.2559051E-01 Gb(Abramov) 0.3989147E+00 Vb(Abramov) -0.5827316E+00 Hb(Abramov) -0.1838170E+00 Ex_ueg -0.1066264E+00 Ec_ueg -0.1403995E-01 Delta_ex -0.1032666E+00 Delta_ec 0.1909697E-01 Delta_et -0.2640843E+00 Pxc 0.7594502E+01 Qxc -0.5407485E+01 3,-1 91 3 +3 2.530293 1.698383 1.842874 Rho 0.1039589E-01 |GRAD(Rho)| 0.1783530E-16 GRAD(Rho)x -0.1007319E-16 GRAD(Rho)y 0.1388747E-16 GRAD(Rho)z 0.4875117E-17 Laplacian 0.4191371E-01 (-1/4)Del**2(Rho)) -0.1047843E-01 Diamond 0.6498329E-03 Metallicity 0.8141290E+00 Ellipticity -0.3520126E+00 Gb(Abramov) 0.8407417E-02 Vb(Abramov) -0.6336407E-02 Hb(Abramov) 0.2071011E-02 Ex_ueg -0.1675717E-02 Ec_ueg -0.3860335E-03 Delta_ex -0.1728735E-02 Delta_ec 0.8802571E-04 Delta_et -0.1012208E-02 Pxc 0.4340859E+01 Qxc -0.1963898E+02 3,+3 92 3 -1 -2.514823 0.376414 -1.384968 Rho 0.1535486E+00 |GRAD(Rho)| 0.2044549E-15 GRAD(Rho)x -0.1096942E-15 GRAD(Rho)y 0.1562471E-15 GRAD(Rho)z 0.7318365E-16 Laplacian 0.6405713E+00 (-1/4)Del**2(Rho)) -0.1601428E+00 Diamond 0.1304577E+01 Metallicity 0.4736476E+01 Ellipticity 0.3401153E-01 Gb(Abramov) 0.2331807E+00 Vb(Abramov) -0.3062185E+00 Hb(Abramov) -0.7303783E-01 Ex_ueg -0.6072667E-01 Ec_ueg -0.8671060E-02 Delta_ex -0.6889385E-01 Delta_ec 0.1563231E-01 Delta_et -0.2075099E+00 Pxc 0.7003373E+01 Qxc -0.4407143E+01 3,-1 93 3 -1 -1.214295 -2.908803 -1.001332 Rho 0.5961465E-02 |GRAD(Rho)| 0.3351060E-17 GRAD(Rho)x -0.2334744E-17 GRAD(Rho)y -0.1556384E-17 GRAD(Rho)z -0.1832005E-17 Laplacian 0.2359363E-01 (-1/4)Del**2(Rho)) -0.5898407E-02 Diamond 0.1057774E-02 Metallicity 0.5724534E+00 Ellipticity 0.1638408E+00 Gb(Abramov) 0.4495032E-02 Vb(Abramov) -0.3091657E-02 Hb(Abramov) 0.1403375E-02 Ex_ueg -0.7983421E-03 Ec_ueg -0.1885204E-03 Delta_ex -0.1479023E-02 Delta_ec 0.1215965E-02 Delta_et -0.6774459E-02 Pxc 0.4234780E+01 Qxc -0.1216337E+01 3,-1 94 3 -1 -0.094383 3.328119 -1.370182 Rho 0.1471776E+00 |GRAD(Rho)| 0.5510785E-15 GRAD(Rho)x -0.2062559E-15 GRAD(Rho)y 0.4684431E-15 GRAD(Rho)z -0.2042230E-15 Laplacian 0.5687616E+00 (-1/4)Del**2(Rho)) -0.1421904E+00 Diamond 0.1124940E+01 Metallicity 0.4970721E+01 Ellipticity 0.5776335E-01 Gb(Abramov) 0.2125917E+00 Vb(Abramov) -0.2829930E+00 Hb(Abramov) -0.7040132E-01 Ex_ueg -0.5739061E-01 Ec_ueg -0.8263088E-02 Delta_ex -0.6077853E-01 Delta_ec 0.1446863E-01 Delta_et -0.1920241E+00 Pxc 0.6945419E+01 Qxc -0.4200709E+01 3,-1 95 3 +1 -1.467096 0.239431 -0.136968 Rho 0.1345969E-01 |GRAD(Rho)| 0.1038445E-15 GRAD(Rho)x 0.1299439E-16 GRAD(Rho)y 0.1368577E-16 GRAD(Rho)z 0.1021153E-15 Laplacian 0.5730181E-01 (-1/4)Del**2(Rho)) -0.1432545E-01 Diamond 0.2991660E-02 Metallicity 0.9158761E+00 Ellipticity -0.1628009E+01 Gb(Abramov) 0.1173703E-01 Vb(Abramov) -0.9148598E-02 Hb(Abramov) 0.2588428E-02 Ex_ueg -0.2364641E-02 Ec_ueg -0.5273660E-03 Delta_ex -0.2978931E-02 Delta_ec 0.8782411E-03 Delta_et -0.6675194E-02 Pxc 0.4483871E+01 Qxc -0.3391929E+01 3,+1 96 3 -1 -1.305964 1.139266 -1.287462 Rho 0.3400663E-01 |GRAD(Rho)| 0.6498699E-16 GRAD(Rho)x -0.5467555E-16 GRAD(Rho)y -0.3207886E-17 GRAD(Rho)z 0.3498003E-16 Laplacian 0.1393809E+00 (-1/4)Del**2(Rho)) -0.3484522E-01 Diamond 0.4188799E-01 Metallicity 0.1764748E+01 Ellipticity 0.2483993E-01 Gb(Abramov) 0.3347898E-01 Vb(Abramov) -0.3211275E-01 Hb(Abramov) 0.1366235E-02 Ex_ueg -0.8137105E-02 Ec_ueg -0.1552066E-02 Delta_ex -0.1042974E-01 Delta_ec 0.4170403E-02 Delta_et -0.3965489E-01 Pxc 0.5242758E+01 Qxc -0.2500895E+01 3,-1 97 3 -1 1.213400 0.251024 -2.298964 Rho 0.1503995E+00 |GRAD(Rho)| 0.2146693E-13 GRAD(Rho)x -0.6610775E-14 GRAD(Rho)y -0.1263131E-13 GRAD(Rho)z 0.1604919E-13 Laplacian 0.6435512E+00 (-1/4)Del**2(Rho)) -0.1608878E+00 Diamond 0.1287465E+01 Metallicity 0.4554500E+01 Ellipticity 0.1840783E-01 Gb(Abramov) 0.2293858E+00 Vb(Abramov) -0.2978837E+00 Hb(Abramov) -0.6849797E-01 Ex_ueg -0.5907180E-01 Ec_ueg -0.8469092E-02 Delta_ex -0.6894944E-01 Delta_ec 0.1594784E-01 Delta_et -0.2115194E+00 Pxc 0.6974986E+01 Qxc -0.4323436E+01 3,-1 98 3 +1 2.433296 0.717862 1.431140 Rho 0.2402070E-01 |GRAD(Rho)| 0.6137834E-09 GRAD(Rho)x -0.4347911E-09 GRAD(Rho)y 0.3420728E-10 GRAD(Rho)z 0.4318757E-09 Laplacian 0.9297484E-01 (-1/4)Del**2(Rho)) -0.2324371E-01 Diamond 0.1001978E-01 Metallicity 0.1482144E+01 Ellipticity -0.2255025E+01 Gb(Abramov) 0.2123756E-01 Vb(Abramov) -0.1923141E-01 Hb(Abramov) 0.2006149E-02 Ex_ueg -0.5118773E-02 Ec_ueg -0.1039535E-02 Delta_ex -0.5550597E-02 Delta_ec 0.1273076E-02 Delta_et -0.1120710E-01 Pxc 0.4924098E+01 Qxc -0.4359987E+01 3,+1 99 3 -1 2.132225 -1.610050 -0.621922 Rho 0.4773296E-01 |GRAD(Rho)| 0.5737867E-14 GRAD(Rho)x -0.3411401E-14 GRAD(Rho)y -0.3687660E-14 GRAD(Rho)z -0.2772476E-14 Laplacian 0.2002451E+00 (-1/4)Del**2(Rho)) -0.5006128E-01 Diamond 0.1014129E+00 Metallicity 0.2161466E+01 Ellipticity 0.1761886E-01 Gb(Abramov) 0.5140848E-01 Vb(Abramov) -0.5275568E-01 Hb(Abramov) -0.1347200E-02 Ex_ueg -0.1278820E-01 Ec_ueg -0.2289949E-02 Delta_ex -0.1657163E-01 Delta_ec 0.6468634E-02 Delta_et -0.6750897E-01 Pxc 0.5584493E+01 Qxc -0.2561844E+01 3,-1 100 3 -1 3.150438 -0.214516 0.108888 Rho 0.2061496E+00 |GRAD(Rho)| 0.1303695E-15 GRAD(Rho)x 0.1135160E-15 GRAD(Rho)y 0.2114194E-16 GRAD(Rho)z -0.6052559E-16 Laplacian 0.8241151E+00 (-1/4)Del**2(Rho)) -0.2060288E+00 Diamond 0.2390348E+01 Metallicity 0.6015378E+01 Ellipticity 0.2259281E-01 Gb(Abramov) 0.3439093E+00 Vb(Abramov) -0.4817899E+00 Hb(Abramov) -0.1378806E+00 Ex_ueg -0.8994185E-01 Ec_ueg -0.1213061E-01 Delta_ex -0.9548461E-01 Delta_ec 0.1858362E-01 Delta_et -0.2537607E+00 Pxc 0.7414457E+01 Qxc -0.5138105E+01 3,-1 101 3 -1 -2.455938 -2.194555 0.314903 Rho 0.2323128E+00 |GRAD(Rho)| 0.1845753E-15 GRAD(Rho)x 0.7856061E-16 GRAD(Rho)y 0.3794708E-18 GRAD(Rho)z 0.1670213E-15 Laplacian 0.8652325E+00 (-1/4)Del**2(Rho)) -0.2163081E+00 Diamond 0.2929805E+01 Metallicity 0.6992012E+01 Ellipticity 0.3144304E-01 Gb(Abramov) 0.3962769E+00 Vb(Abramov) -0.5762457E+00 Hb(Abramov) -0.1799688E+00 Ex_ueg -0.1054749E+00 Ec_ueg -0.1390934E-01 Delta_ex -0.1035836E+00 Delta_ec 0.1917157E-01 Delta_et -0.2646939E+00 Pxc 0.7583030E+01 Qxc -0.5402981E+01 3,-1 102 3 -1 -1.852809 -0.521287 1.201993 Rho 0.8193995E-01 |GRAD(Rho)| 0.2035480E-15 GRAD(Rho)x 0.4495204E-16 GRAD(Rho)y 0.1836130E-15 GRAD(Rho)z 0.7548080E-16 Laplacian 0.3178499E+00 (-1/4)Del**2(Rho)) -0.7946247E-01 Diamond 0.3021254E+00 Metallicity 0.3351331E+01 Ellipticity 0.2150631E-01 Gb(Abramov) 0.9735914E-01 Vb(Abramov) -0.1152558E+00 Hb(Abramov) -0.1789668E-01 Ex_ueg -0.2628528E-01 Ec_ueg -0.4244719E-02 Delta_ex -0.2939781E-01 Delta_ec 0.8906415E-02 Delta_et -0.1058068E+00 Pxc 0.6192466E+01 Qxc -0.3300745E+01 3,-1 103 3 -1 -1.495720 0.913349 -2.620736 Rho 0.1760227E+00 |GRAD(Rho)| 0.3713756E-14 GRAD(Rho)x -0.3368616E-14 GRAD(Rho)y 0.4192474E-15 GRAD(Rho)z 0.1506201E-14 Laplacian 0.6640217E+00 (-1/4)Del**2(Rho)) -0.1660054E+00 Diamond 0.1632476E+01 Metallicity 0.5737361E+01 Ellipticity 0.4807255E-01 Gb(Abramov) 0.2694091E+00 Vb(Abramov) -0.3728128E+00 Hb(Abramov) -0.1034037E+00 Ex_ueg -0.7285792E-01 Ec_ueg -0.1012967E-01 Delta_ex -0.7421493E-01 Delta_ec 0.1620101E-01 Delta_et -0.2200874E+00 Pxc 0.7192528E+01 Qxc -0.4580882E+01 3,-1 104 3 -1 -0.623258 0.359258 1.084949 Rho 0.2096446E+00 |GRAD(Rho)| 0.3257334E-15 GRAD(Rho)x -0.3224129E-15 GRAD(Rho)y -0.3247422E-16 GRAD(Rho)z 0.3313000E-16 Laplacian 0.7591338E+00 (-1/4)Del**2(Rho)) -0.1897835E+00 Diamond 0.2492767E+01 Metallicity 0.6715849E+01 Ellipticity 0.4867717E-01 Gb(Abramov) 0.3389485E+00 Vb(Abramov) -0.4881135E+00 Hb(Abramov) -0.1491650E+00 Ex_ueg -0.9198068E-01 Ec_ueg -0.1236603E-01 Delta_ex -0.8990549E-01 Delta_ec 0.1983652E-01 Delta_et -0.2817668E+00 Pxc 0.7438176E+01 Qxc -0.4532321E+01 3,-1 105 3 -1 2.972511 1.079579 -0.463989 Rho 0.1212828E+00 |GRAD(Rho)| 0.1521290E-15 GRAD(Rho)x -0.1087523E-15 GRAD(Rho)y 0.5717811E-16 GRAD(Rho)z 0.8970418E-16 Laplacian 0.4919310E+00 (-1/4)Del**2(Rho)) -0.1229827E+00 Diamond 0.7728040E+00 Metallicity 0.4162691E+01 Ellipticity 0.1655742E-01 Gb(Abramov) 0.1673117E+00 Vb(Abramov) -0.2116407E+00 Hb(Abramov) -0.4432895E-01 Ex_ueg -0.4433880E-01 Ec_ueg -0.6631429E-02 Delta_ex -0.5018448E-01 Delta_ec 0.1315089E-01 Delta_et -0.1693642E+00 Pxc 0.6686160E+01 Qxc -0.3816051E+01 3,-1 106 3 -1 2.275319 0.807288 0.881729 Rho 0.2911039E-01 |GRAD(Rho)| 0.2120435E-16 GRAD(Rho)x 0.2078804E-16 GRAD(Rho)y 0.1281402E-18 GRAD(Rho)z -0.4179155E-17 Laplacian 0.1131286E+00 (-1/4)Del**2(Rho)) -0.2828216E-01 Diamond 0.2752598E-01 Metallicity 0.1677982E+01 Ellipticity 0.1261172E+00 Gb(Abramov) 0.2676427E-01 Vb(Abramov) -0.2524638E-01 Hb(Abramov) 0.1517892E-02 Ex_ueg -0.6613771E-02 Ec_ueg -0.1297812E-02 Delta_ex -0.8151983E-02 Delta_ec 0.3388369E-02 Delta_et -0.3086056E-01 Pxc 0.5096093E+01 Qxc -0.2405872E+01 3,-1 107 3 +1 1.691189 2.168980 1.815707 Rho 0.1758857E-01 |GRAD(Rho)| 0.8237189E-14 GRAD(Rho)x -0.6670682E-14 GRAD(Rho)y -0.3457124E-14 GRAD(Rho)z 0.3376621E-14 Laplacian 0.6829272E-01 (-1/4)Del**2(Rho)) -0.1707318E-01 Diamond 0.6371731E-02 Metallicity 0.1200300E+01 Ellipticity -0.8637313E+01 Gb(Abramov) 0.1479761E-01 Vb(Abramov) -0.1252204E-01 Hb(Abramov) 0.2275570E-02 Ex_ueg -0.3378256E-02 Ec_ueg -0.7233368E-03 Delta_ex -0.4020815E-02 Delta_ec 0.1426227E-02 Delta_et -0.1141060E-01 Pxc 0.4670378E+01 Qxc -0.2819197E+01 3,+1 108 3 -1 3.490338 1.742596 0.652050 Rho 0.7030403E-01 |GRAD(Rho)| 0.1608944E-15 GRAD(Rho)x 0.8714473E-17 GRAD(Rho)y 0.1542007E-15 GRAD(Rho)z 0.4509138E-16 Laplacian 0.2875216E+00 (-1/4)Del**2(Rho)) -0.7188040E-01 Diamond 0.2320004E+00 Metallicity 0.2870184E+01 Ellipticity 0.3179432E-01 Gb(Abramov) 0.8230526E-01 Vb(Abramov) -0.9273012E-01 Hb(Abramov) -0.1042486E-01 Ex_ueg -0.2143016E-01 Ec_ueg -0.3564663E-02 Delta_ex -0.2582390E-01 Delta_ec 0.8561439E-02 Delta_et -0.9843607E-01 Pxc 0.6011832E+01 Qxc -0.3016304E+01 3,-1 109 3 -1 -0.494933 2.426900 -0.546775 Rho 0.4393785E-01 |GRAD(Rho)| 0.7383189E-15 GRAD(Rho)x -0.8755822E-16 GRAD(Rho)y 0.7327517E-15 GRAD(Rho)z -0.2287549E-16 Laplacian 0.1809212E+00 (-1/4)Del**2(Rho)) -0.4523030E-01 Diamond 0.7883498E-01 Metallicity 0.2083795E+01 Ellipticity 0.3430596E-01 Gb(Abramov) 0.4586198E-01 Vb(Abramov) -0.4649366E-01 Hb(Abramov) -0.6316792E-03 Ex_ueg -0.1145082E-01 Ec_ueg -0.2082627E-02 Delta_ex -0.1451473E-01 Delta_ec 0.5569486E-02 Delta_et -0.5679270E-01 Pxc 0.5498259E+01 Qxc -0.2606117E+01 3,-1 110 3 -1 0.609239 -2.726832 -1.624399 Rho 0.2359159E+00 |GRAD(Rho)| 0.2266260E-10 GRAD(Rho)x -0.1776345E-10 GRAD(Rho)y -0.9992098E-11 GRAD(Rho)z -0.9910151E-11 Laplacian 0.8675644E+00 (-1/4)Del**2(Rho)) -0.2168911E+00 Diamond 0.2998108E+01 Metallicity 0.7154405E+01 Ellipticity 0.1784532E-01 Gb(Abramov) 0.4032152E+00 Vb(Abramov) -0.5895392E+00 Hb(Abramov) -0.1863241E+00 Ex_ueg -0.1076617E+00 Ec_ueg -0.1415725E-01 Delta_ex -0.1043103E+00 Delta_ec 0.1918981E-01 Delta_et -0.2653321E+00 Pxc 0.7604707E+01 Qxc -0.5435711E+01 3,-1 111 3 -1 0.740834 2.195171 -2.217026 Rho 0.1162218E+00 |GRAD(Rho)| 0.8115380E-14 GRAD(Rho)x 0.3399153E-14 GRAD(Rho)y -0.7023740E-14 GRAD(Rho)z -0.2229852E-14 Laplacian 0.4502370E+00 (-1/4)Del**2(Rho)) -0.1125593E+00 Diamond 0.6731760E+00 Metallicity 0.4236279E+01 Ellipticity 0.3144159E-01 Gb(Abramov) 0.1545116E+00 Vb(Abramov) -0.1964639E+00 Hb(Abramov) -0.4195231E-01 Ex_ueg -0.4188917E-01 Ec_ueg -0.6317780E-02 Delta_ex -0.4548430E-01 Delta_ec 0.1218661E-01 Delta_et -0.1558207E+00 Pxc 0.6630362E+01 Qxc -0.3732317E+01 3,-1 112 3 -1 2.563146 4.367916 2.101436 Rho 0.2420678E+00 |GRAD(Rho)| 0.1570134E-13 GRAD(Rho)x 0.2930870E-14 GRAD(Rho)y 0.1289637E-13 GRAD(Rho)z -0.8463201E-14 Laplacian 0.8370061E+00 (-1/4)Del**2(Rho)) -0.2092515E+00 Diamond 0.3027281E+01 Metallicity 0.7740686E+01 Ellipticity 0.4611393E-02 Gb(Abramov) 0.4094594E+00 Vb(Abramov) -0.6096673E+00 Hb(Abramov) -0.2002079E+00 Ex_ueg -0.1114212E+00 Ec_ueg -0.1458217E-01 Delta_ex -0.1015453E+00 Delta_ec 0.1878420E-01 Delta_et -0.2617900E+00 Pxc 0.7640918E+01 Qxc -0.5405892E+01 3,-1 113 3 -1 -2.557444 -0.772205 -0.011368 Rho 0.1135011E+00 |GRAD(Rho)| 0.1177554E-15 GRAD(Rho)x 0.4431507E-16 GRAD(Rho)y 0.1081966E-15 GRAD(Rho)z -0.1399976E-16 Laplacian 0.4720927E+00 (-1/4)Del**2(Rho)) -0.1180232E+00 Diamond 0.6846997E+00 Metallicity 0.3883761E+01 Ellipticity 0.1850240E-01 Gb(Abramov) 0.1550778E+00 Vb(Abramov) -0.1921323E+00 Hb(Abramov) -0.3705458E-01 Ex_ueg -0.4058682E-01 Ec_ueg -0.6149918E-02 Delta_ex -0.4740627E-01 Delta_ec 0.1281397E-01 Delta_et -0.1630898E+00 Pxc 0.6599571E+01 Qxc -0.3699578E+01 3,-1 114 3 -1 0.688299 -3.452029 2.710458 Rho 0.2412890E+00 |GRAD(Rho)| 0.5910296E-10 GRAD(Rho)x 0.6891583E-11 GRAD(Rho)y -0.4604048E-10 GRAD(Rho)z 0.3641347E-10 Laplacian 0.8580881E+00 (-1/4)Del**2(Rho)) -0.2145220E+00 Diamond 0.3063630E+01 Metallicity 0.7510066E+01 Ellipticity 0.2141141E-02 Gb(Abramov) 0.4115271E+00 Vb(Abramov) -0.6085322E+00 Hb(Abramov) -0.1970051E+00 Ex_ueg -0.1109435E+00 Ec_ueg -0.1452826E-01 Delta_ex -0.1038682E+00 Delta_ec 0.1901247E-01 Delta_et -0.2637884E+00 Pxc 0.7636389E+01 Qxc -0.5463162E+01 3,-1 115 3 -1 0.956092 -3.040294 1.289095 Rho 0.1682110E+00 |GRAD(Rho)| 0.1710229E-13 GRAD(Rho)x -0.5609418E-14 GRAD(Rho)y 0.4195212E-14 GRAD(Rho)z 0.1560202E-13 Laplacian 0.6312322E+00 (-1/4)Del**2(Rho)) -0.1578081E+00 Diamond 0.1468079E+01 Metallicity 0.5595615E+01 Ellipticity 0.5212105E-01 Gb(Abramov) 0.2523775E+00 Vb(Abramov) -0.3469470E+00 Hb(Abramov) -0.9456949E-01 Ex_ueg -0.6857894E-01 Ec_ueg -0.9619294E-02 Delta_ex -0.6974115E-01 Delta_ec 0.1556111E-01 Delta_et -0.2102387E+00 Pxc 0.7129311E+01 Qxc -0.4481759E+01 3,-1 116 3 +1 0.620287 -2.175573 0.696366 Rho 0.2638951E-01 |GRAD(Rho)| 0.2381091E-16 GRAD(Rho)x 0.4790546E-17 GRAD(Rho)y -0.2301356E-16 GRAD(Rho)z -0.3792949E-17 Laplacian 0.1059959E+00 (-1/4)Del**2(Rho)) -0.2649897E-01 Diamond 0.1479583E-01 Metallicity 0.1520698E+01 Ellipticity -0.3438134E+01 Gb(Abramov) 0.2438214E-01 Vb(Abramov) -0.2226530E-01 Hb(Abramov) 0.2116834E-02 Ex_ueg -0.5802656E-02 Ec_ueg -0.1158925E-02 Delta_ex -0.6674407E-02 Delta_ec 0.1773556E-02 Delta_et -0.1586793E-01 Pxc 0.5006929E+01 Qxc -0.3763290E+01 3,+1 117 3 -1 2.469859 0.338827 4.295756 Rho 0.2484054E+00 |GRAD(Rho)| 0.4247471E-15 GRAD(Rho)x -0.3748087E-15 GRAD(Rho)y 0.1057097E-17 GRAD(Rho)z -0.1998185E-15 Laplacian 0.9239234E+00 (-1/4)Del**2(Rho)) -0.2309809E+00 Diamond 0.3408339E+01 Metallicity 0.7321142E+01 Ellipticity 0.2060101E-02 Gb(Abramov) 0.4358279E+00 Vb(Abramov) -0.6406749E+00 Hb(Abramov) -0.2048470E+00 Ex_ueg -0.1153275E+00 Ec_ueg -0.1502209E-01 Delta_ex -0.1126512E+00 Delta_ec 0.2022334E-01 Delta_et -0.2805134E+00 Pxc 0.7677199E+01 Qxc -0.5570357E+01 3,-1 118 3 -1 3.488106 0.539568 1.350572 Rho 0.1338118E+00 |GRAD(Rho)| 0.1809051E-13 GRAD(Rho)x -0.8758018E-15 GRAD(Rho)y -0.1749670E-13 GRAD(Rho)z 0.4512761E-14 Laplacian 0.5048005E+00 (-1/4)Del**2(Rho)) -0.1262001E+00 Diamond 0.9014408E+00 Metallicity 0.4778781E+01 Ellipticity 0.2242052E-01 Gb(Abramov) 0.1846472E+00 Vb(Abramov) -0.2430943E+00 Hb(Abramov) -0.5844709E-01 Ex_ueg -0.5054879E-01 Ec_ueg -0.7415432E-02 Delta_ex -0.5283279E-01 Delta_ec 0.1336933E-01 Delta_et -0.1753639E+00 Pxc 0.6816701E+01 Qxc -0.3951789E+01 3,-1 119 3 -1 2.811532 0.455112 2.829585 Rho 0.1359652E+00 |GRAD(Rho)| 0.2255347E-15 GRAD(Rho)x -0.2204861E-15 GRAD(Rho)y -0.6139507E-17 GRAD(Rho)z 0.4705437E-16 Laplacian 0.5497253E+00 (-1/4)Del**2(Rho)) -0.1374313E+00 Diamond 0.9842455E+00 Metallicity 0.4506579E+01 Ellipticity 0.6329610E-01 Gb(Abramov) 0.1948451E+00 Vb(Abramov) -0.2522588E+00 Hb(Abramov) -0.5741374E-01 Ex_ueg -0.5163632E-01 Ec_ueg -0.7551230E-02 Delta_ex -0.5757036E-01 Delta_ec 0.1417047E-01 Delta_et -0.1856927E+00 Pxc 0.6838134E+01 Qxc -0.4062699E+01 3,-1 120 3 -1 -0.371968 -2.547205 2.161860 Rho 0.1769846E+00 |GRAD(Rho)| 0.1195274E-15 GRAD(Rho)x -0.8898589E-16 GRAD(Rho)y 0.3594130E-16 GRAD(Rho)z -0.7124987E-16 Laplacian 0.6740339E+00 (-1/4)Del**2(Rho)) -0.1685085E+00 Diamond 0.1655101E+01 Metallicity 0.5703709E+01 Ellipticity 0.6359607E-01 Gb(Abramov) 0.2725262E+00 Vb(Abramov) -0.3765439E+00 Hb(Abramov) -0.1040177E+00 Ex_ueg -0.7338925E-01 Ec_ueg -0.1019275E-01 Delta_ex -0.7533422E-01 Delta_ec 0.1623830E-01 Delta_et -0.2201912E+00 Pxc 0.7200138E+01 Qxc -0.4639292E+01 3,-1 121 3 -1 1.788755 -0.495762 3.196961 Rho 0.1141311E+00 |GRAD(Rho)| 0.5603825E-13 GRAD(Rho)x -0.4576758E-13 GRAD(Rho)y -0.2548400E-13 GRAD(Rho)z 0.1990428E-13 Laplacian 0.4755438E+00 (-1/4)Del**2(Rho)) -0.1188860E+00 Diamond 0.6967723E+00 Metallicity 0.3891309E+01 Ellipticity 0.1829048E-01 Gb(Abramov) 0.1563610E+00 Vb(Abramov) -0.1938360E+00 Hb(Abramov) -0.3747501E-01 Ex_ueg -0.4088747E-01 Ec_ueg -0.6188740E-02 Delta_ex -0.4785070E-01 Delta_ec 0.1295417E-01 Delta_et -0.1651359E+00 Pxc 0.6606752E+01 Qxc -0.3693844E+01 3,-1 122 3 -1 -3.007493 0.958562 -2.697619 Rho 0.2401367E+00 |GRAD(Rho)| 0.1490694E-15 GRAD(Rho)x 0.1410547E-15 GRAD(Rho)y -0.3089299E-16 GRAD(Rho)z 0.3702550E-16 Laplacian 0.8532796E+00 (-1/4)Del**2(Rho)) -0.2133199E+00 Diamond 0.3029129E+01 Metallicity 0.7492375E+01 Ellipticity 0.4087648E-02 Gb(Abramov) 0.4085920E+00 Vb(Abramov) -0.6038642E+00 Hb(Abramov) -0.1952721E+00 Ex_ueg -0.1102376E+00 Ec_ueg -0.1444857E-01 Delta_ex -0.1031581E+00 Delta_ec 0.1893435E-01 Delta_et -0.2626672E+00 Pxc 0.7629659E+01 Qxc -0.5448196E+01 3,-1 123 3 -1 -1.767491 -1.911015 1.527879 Rho 0.9228245E-01 |GRAD(Rho)| 0.9721981E-14 GRAD(Rho)x 0.9346399E-14 GRAD(Rho)y -0.2624301E-14 GRAD(Rho)z -0.5242118E-15 Laplacian 0.3577678E+00 (-1/4)Del**2(Rho)) -0.8944195E-01 Diamond 0.4074471E+00 Metallicity 0.3629753E+01 Ellipticity 0.1229381E-01 Gb(Abramov) 0.1137367E+00 Vb(Abramov) -0.1380314E+00 Hb(Abramov) -0.2429472E-01 Ex_ueg -0.3079952E-01 Ec_ueg -0.4859972E-02 Delta_ex -0.3429148E-01 Delta_ec 0.1027490E-01 Delta_et -0.1256971E+00 Pxc 0.6337386E+01 Qxc -0.3337404E+01 3,-1 124 3 +1 0.191529 1.979263 -1.413774 Rho 0.2999736E-01 |GRAD(Rho)| 0.2109212E-13 GRAD(Rho)x 0.1337504E-13 GRAD(Rho)y -0.3905577E-14 GRAD(Rho)z -0.1583453E-13 Laplacian 0.1234776E+00 (-1/4)Del**2(Rho)) -0.3086940E-01 Diamond 0.2043839E-01 Metallicity 0.1616206E+01 Ellipticity -0.3617257E+01 Gb(Abramov) 0.2889482E-01 Vb(Abramov) -0.2692023E-01 Hb(Abramov) 0.1974584E-02 Ex_ueg -0.6883812E-02 Ec_ueg -0.1343471E-02 Delta_ex -0.8037727E-02 Delta_ec 0.2046715E-02 Delta_et -0.1888143E-01 Pxc 0.5123902E+01 Qxc -0.3927136E+01 3,+1 125 3 -1 2.186510 2.978483 2.640371 Rho 0.1653609E+00 |GRAD(Rho)| 0.5050314E-12 GRAD(Rho)x 0.4710145E-13 GRAD(Rho)y 0.3122670E-12 GRAD(Rho)z -0.3941160E-12 Laplacian 0.6436100E+00 (-1/4)Del**2(Rho)) -0.1609025E+00 Diamond 0.1457275E+01 Metallicity 0.5333903E+01 Ellipticity 0.4178149E-01 Gb(Abramov) 0.2503081E+00 Vb(Abramov) -0.3397136E+00 Hb(Abramov) -0.8940555E-01 Ex_ueg -0.6703406E-01 Ec_ueg -0.9433978E-02 Delta_ex -0.7072613E-01 Delta_ec 0.1579252E-01 Delta_et -0.2125476E+00 Pxc 0.7105598E+01 Qxc -0.4478457E+01 3,-1 126 3 -1 -0.019223 -0.204854 0.535974 Rho 0.1918735E+00 |GRAD(Rho)| 0.1079853E-14 GRAD(Rho)x -0.7538119E-15 GRAD(Rho)y 0.5859857E-15 GRAD(Rho)z 0.5044502E-15 Laplacian 0.6221569E+00 (-1/4)Del**2(Rho)) -0.1555392E+00 Diamond 0.1858200E+01 Metallicity 0.7069767E+01 Ellipticity 0.1930744E-01 Gb(Abramov) 0.2869638E+00 Vb(Abramov) -0.4183884E+00 Hb(Abramov) -0.1314246E+00 Ex_ueg -0.8173446E-01 Ec_ueg -0.1117604E-01 Delta_ex -0.7222529E-01 Delta_ec 0.1690843E-01 Delta_et -0.2384479E+00 Pxc 0.7313364E+01 Qxc -0.4271556E+01 3,-1 127 3 -1 -0.205649 0.751438 0.215744 Rho 0.1983419E+00 |GRAD(Rho)| 0.3581867E-15 GRAD(Rho)x 0.4837170E-18 GRAD(Rho)y -0.7390587E-16 GRAD(Rho)z 0.3504788E-15 Laplacian 0.6901181E+00 (-1/4)Del**2(Rho)) -0.1725295E+00 Diamond 0.2185757E+01 Metallicity 0.6735667E+01 Ellipticity 0.9539427E-02 Gb(Abramov) 0.3087033E+00 Vb(Abramov) -0.4448770E+00 Hb(Abramov) -0.1361737E+00 Ex_ueg -0.8542882E-01 Ec_ueg -0.1160713E-01 Delta_ex -0.8105642E-01 Delta_ec 0.1909856E-01 Delta_et -0.2719756E+00 Pxc 0.7360027E+01 Qxc -0.4244112E+01 3,-1 128 3 -1 0.697987 -1.661573 -0.458082 Rho 0.5621885E-01 |GRAD(Rho)| 0.5995490E-16 GRAD(Rho)x 0.4016927E-16 GRAD(Rho)y -0.4372765E-16 GRAD(Rho)z -0.8301346E-17 Laplacian 0.2353464E+00 (-1/4)Del**2(Rho)) -0.5883659E-01 Diamond 0.1452569E+00 Metallicity 0.2415696E+01 Ellipticity 0.1234487E-01 Gb(Abramov) 0.6291295E-01 Vb(Abramov) -0.6698931E-01 Hb(Abramov) -0.4076358E-02 Ex_ueg -0.1590600E-01 Ec_ueg -0.2761407E-02 Delta_ex -0.2015168E-01 Delta_ec 0.7357686E-02 Delta_et -0.8011110E-01 Pxc 0.5760108E+01 Qxc -0.2738861E+01 3,-1 129 3 -1 2.090538 1.534576 3.406829 Rho 0.1070427E+00 |GRAD(Rho)| 0.9624458E-13 GRAD(Rho)x -0.8316448E-13 GRAD(Rho)y 0.1255408E-13 GRAD(Rho)z 0.4678763E-13 Laplacian 0.4103417E+00 (-1/4)Del**2(Rho)) -0.1025854E+00 Diamond 0.5559147E+00 Metallicity 0.4052561E+01 Ellipticity 0.1003222E-01 Gb(Abramov) 0.1376792E+00 Vb(Abramov) -0.1727730E+00 Hb(Abramov) -0.3509380E-01 Ex_ueg -0.3753715E-01 Ec_ueg -0.5753616E-02 Delta_ex -0.4066064E-01 Delta_ec 0.1132374E-01 Delta_et -0.1426093E+00 Pxc 0.6524098E+01 Qxc -0.3590742E+01 3,-1 130 3 -1 1.307407 -2.830285 -0.283719 Rho 0.1051412E+00 |GRAD(Rho)| 0.2421729E-13 GRAD(Rho)x 0.1391895E-13 GRAD(Rho)y 0.2093513E-14 GRAD(Rho)z 0.1970678E-13 Laplacian 0.4062632E+00 (-1/4)Del**2(Rho)) -0.1015658E+00 Diamond 0.5440147E+00 Metallicity 0.3972775E+01 Ellipticity 0.2413044E-01 Gb(Abramov) 0.1349602E+00 Vb(Abramov) -0.1683546E+00 Hb(Abramov) -0.3339441E-01 Ex_ueg -0.3665071E-01 Ec_ueg -0.5637527E-02 Delta_ex -0.4017387E-01 Delta_ec 0.1141016E-01 Delta_et -0.1434080E+00 Pxc 0.6501203E+01 Qxc -0.3520886E+01 3,-1 131 3 -1 0.165813 0.652765 4.847556 Rho 0.3308324E+00 |GRAD(Rho)| 0.1091088E-14 GRAD(Rho)x -0.2029387E-15 GRAD(Rho)y -0.9542588E-16 GRAD(Rho)z 0.1067793E-14 Laplacian -0.1748824E+01 (-1/4)Del**2(Rho)) 0.4372061E+00 Diamond 0.6229622E+01 Metallicity -0.6235632E+01 Ellipticity 0.4500429E-02 Gb(Abramov) 0.1629053E+00 Vb(Abramov) -0.7630167E+00 Hb(Abramov) -0.6001114E+00 Ex_ueg -0.1689906E+00 Ec_ueg -0.2094489E-01 Delta_ex 0.1768976E+00 Delta_ec 0.6020351E-01 Delta_et -0.1451782E+01 Pxc 0.8068344E+01 Qxc 0.2938327E+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 50 61 115 120 114 101 93 109 48 84 49 47 94 106 72 100 105 118 108 77 102 113 45 123 87 58 97 89 57 111 112 88 68 125 74 86 85 121 129 119 117 128 90 51 99 110 130 96 92 122 103 75 126 81 76 104 127 55 131 70 46 1 1 1 1 1 2 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 15 16 17 22 23 13 24 33 39 41 5 29 15 23 25 26 34 40 16 21 22 27 35 38 13 14 18 28 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 36 36 36 43 24 42 2.543196 1.861823 1.853507 1.831201 1.714685 1.729712 3.109918 2.404516 1.924316 1.948811 1.702320 2.088316 1.910641 2.593580 1.714541 1.768336 1.974679 1.948023 2.199254 2.577632 2.158094 1.994804 1.718318 2.090473 1.710250 2.386867 1.884218 1.886699 2.083879 2.005479 1.714130 2.820343 1.883704 1.857281 1.783348 2.318967 1.918747 1.993158 2.033759 1.938148 1.702421 2.289638 1.726315 1.968122 2.351102 1.723135 2.039421 2.518651 1.875034 1.716556 1.835440 1.829875 1.582462 2.989142 3.053695 1.547210 1.566085 1.550317 0.983361 3.307174 0.983600 2.544242 1.862089 1.854029 1.831740 1.714697 1.729823 3.117733 2.405883 1.925046 1.949049 1.702334 2.089321 1.911621 2.594365 1.714565 1.768560 1.975175 1.948618 2.200600 2.580785 2.159772 1.995338 1.718376 2.091428 1.710266 2.388177 1.884762 1.887358 2.084959 2.006254 1.714153 2.837898 1.883902 1.857834 1.783596 2.320318 1.919486 1.993539 2.034652 1.939138 1.702431 2.291276 1.726349 1.968693 2.351593 1.723162 2.040389 2.519537 1.875308 1.716571 1.835815 1.830299 1.582754 2.994122 3.064236 1.547321 1.566114 1.550426 0.983647 3.320030 0.983891 29 27 23 22 21 21 33 27 25 23 23 25 26 29 21 21 25 23 26 31 25 23 21 25 21 27 26 27 25 23 21 31 25 23 21 27 23 23 24 23 23 27 23 23 27 22 25 29 26 21 23 25 21 33 33 21 23 21 20 35 19 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 Mo O Mo Mo Mo Mo Mo O O Mo Mo Mo O O O O O O O O O O O O O O O O O O O O O O O P O O O O O H H 2.4036 -0.6435 2.3720 2.3316 2.1793 2.3665 2.4249 -0.6259 -0.6602 2.4045 2.2872 2.4105 -1.0562 -0.8787 -1.0659 -1.0171 -0.6481 -0.9443 -0.6634 -0.8947 -0.6500 -0.8106 -0.6627 -0.9215 -0.9333 -0.6185 -0.9004 -0.6577 -0.6435 -0.6605 -0.8889 -0.8974 -0.9157 -0.8799 -0.8920 2.1508 -0.6102 -0.8486 -0.8962 -0.8795 -0.6503 0.2919 0.2927 1.8895 1.9859 1.9457 1.9260 2.0158 1.9335 1.8766 1.9912 1.9919 1.9403 1.9823 1.8749 1.9034 1.9252 1.8957 1.8961 1.8968 1.9386 1.9836 1.9461 1.9891 1.9733 1.8974 1.9419 1.9396 1.9942 1.9472 1.9872 1.9865 1.9888 1.9609 1.9549 1.9545 1.9600 1.9580 2.5159 1.9936 1.9707 1.9571 1.9576 1.9910 0.6063 0.6064 6.1034 4.6229 6.0870 6.0888 6.1133 6.0730 6.0907 4.5971 4.6316 6.0775 6.0695 6.0994 5.1132 4.9094 5.1301 5.0827 4.7185 4.9801 4.6452 4.9210 4.6243 4.8059 4.7323 4.9530 4.9689 4.5850 4.9253 4.6347 4.6211 4.6356 4.8966 4.9124 4.9307 4.8879 4.9046 7.4961 4.5772 4.8435 4.9082 4.8939 4.6227 0.1018 0.1009 3.6034 0.0347 3.5954 3.6536 3.6916 3.6271 3.6078 0.0375 0.0367 3.5777 3.6609 3.6152 0.0395 0.0441 0.0401 0.0383 0.0329 0.0256 0.0346 0.0276 0.0366 0.0315 0.0330 0.0266 0.0248 0.0393 0.0280 0.0359 0.0359 0.0362 0.0314 0.0301 0.0305 0.0321 0.0294 0.8373 0.0395 0.0344 0.0309 0.0281 0.0367 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 Mo O Mo Mo Mo Mo Mo O O Mo Mo Mo O O O O O O O O O O O O O O O O O O O O O O O P O O O O O H H 3.131466 -0.927245 3.189076 3.147810 3.114711 3.182107 3.128585 -0.884725 -0.925175 3.200985 3.150634 3.130743 -1.146082 -0.976890 -1.145411 -1.107292 -0.622843 -1.205956 -0.928124 -1.152621 -0.911164 -1.067208 -0.632487 -1.185136 -1.198504 -0.869524 -1.160617 -0.925491 -0.917778 -0.929854 -1.129637 -1.141246 -1.146466 -1.123567 -1.127413 1.983657 -0.860024 -1.094242 -1.139203 -1.114299 -0.916089 0.124224 0.128313 2.374133 -0.696222 2.368425 2.378559 2.352754 2.406097 2.369329 -0.611424 -0.652343 2.372190 2.370233 2.371054 -0.973185 -0.808727 -0.938357 -0.911650 -0.729792 -0.947973 -0.680276 -0.886994 -0.636755 -0.844077 -0.749992 -0.916108 -0.925576 -0.588828 -0.889884 -0.658346 -0.674572 -0.660940 -0.901621 -0.902170 -0.908563 -0.884513 -0.872776 1.543792 -0.580643 -0.859063 -0.902591 -0.876780 -0.645391 0.404146 0.405421 2.403363 -0.708259 2.512491 2.431736 2.426662 2.477039 2.401827 -0.568080 -0.611376 2.550823 2.451979 2.403560 -0.976645 -0.801234 -0.936344 -0.925909 -0.717905 -1.053612 -0.664307 -0.972821 -0.592773 -0.892639 -0.643111 -1.036077 -1.067663 -0.552321 -0.960103 -0.645354 -0.667707 -0.623713 -0.935582 -0.979478 -0.948690 -0.948725 -0.953742 1.584386 -0.565928 -0.871392 -0.955778 -0.960360 -0.607374 0.316454 0.384683 -4.16917428 7.48298599 7.91505435 11.66298328 -23.47745602 -17.91185647 -4.19525153 -0.07014774 11.81267530 23.54760376 -268.8589 314.3712 -132.3335 -252.5818 -2.2943 -341.6973 Mar16-2023 11:20:44 Nodes: 1 Procs: 1 Mar16-2023 11:20:44 Nodes: 1 Procs: 1 0 Mar16-2023 11:20:45 Nodes: 1 Procs: 1 Mar16-2023 11:20:45 Nodes: 1 Procs: 1 Phosphorus (TZP, 1s frozen) 0 Mar16-2023 11:20:46 Nodes: 1 Procs: 1 Mar16-2023 11:20:46 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Mar16-2023 11:20:47 Nodes: 1 Procs: 1 Mar16-2023 11:20:47 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar16-2023 11:20:49 Nodes: 1 Procs: 28 *** (NO TITLE) *** -1 -12.21469970 -12.37509733 -12.44844888 -12.47918080 -12.50469480 -12.51311013 -12.51512303 -12.52693483 -12.52953142 -12.53324137 -12.53464669 -12.53648259 -12.53684592 -12.53717819 -12.53731365 -12.53795275 -12.53758635 -12.53766230 -12.53773638 -9.63211031 -10.85828046 -12.53413815 -12.53740016 -12.53799961 -12.53808622 -10.85262163 -11.56741031 -9.55287531 -12.53573005 -12.53794635 -12.53800211 -12.53840644 -11.20401355 -12.53579690 -12.53812219 -12.53845338 -12.53856013 -12.53864264 -11.40921118 -12.53972600 -12.53918684 -9.53678318 -12.53877609 -11.64895957 -12.53530804 -12.53864215 -12.53998503 -11.73334452 -12.53947721 -12.53480601 -12.53970967 -12.54187529 -12.54320014 -12.54425060 -12.54577028 -12.54651050 -12.54916582 -12.54955353 -12.54791674 -10.93968410 -12.55165445 -9.68885668 -9.71390461 -12.54560673 -12.55155404 -12.55315326 -12.55374830 -12.55391010 -10.68732784 -12.55409508 -12.55456764 -12.55496159 -12.55573576 -12.55573819 -9.85648062 -12.55507287 -12.55586678 -10.49877020 -12.15503844 -12.55009583 -12.55429921 -12.55571566 -12.55597457 -12.55620959 -12.55632266 -9.84611721 -12.55627012 -12.55646448 -12.55649305 -12.55656157 -12.55661493 -12.55664159 -12.55667865 -10.48237558 -12.55671001 -12.55671722 -12.55676074 -12.55679033 -12.55681923 -11.43602299 -12.55633255 -12.55623125 -12.55648144 -12.55658741 -12.55683615 -12.55684198 -12.55684844 -12.55685156 -12.55686730 -12.55689482 -12.55691184 -11.39733094 -12.55468250 -12.55644529 -12.55693713 -12.55694783 -12.55695339 -12.55695726 -12.55693197 -12.55697764 -12.55699681 -12.55702243 -12.55704039 -10.51921923 -12.55705937 -12.55703168 -12.55706940 -12.55707081 -12.55707126 -12.55708008 -12.55709237 -12.55710428 -12.55711845 -11.18975626 -12.55712130 -12.55712333 -12.55607010 -12.55712340 -12.55712526 -12.55712580 -12.55712885 -11.48682955 -12.55711487 -12.55713382 -12.55713627 -12.55713594 -12.55604249 -10.00112663 -12.55709941 -12.27193775 -12.55645860 -12.25236593 -12.55629619 -12.55689562 -12.55477795 -12.55653911 -12.55707978 -12.55712656 -12.55713418 -12.55713867 -12.55714606 -12.55714892 -12.55715219 -12.55715386 -12.55715187 -12.55714175 -12.55714184 -12.55714255 -12.55714416 -12.55714529 GEOMETRY CONVERGED