ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:09 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.75 0.06 1.96 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 Jun10-2024 15:28:09 Nodes: 1 Procs: 1 Jun10-2024 15:28:12 Nodes: 1 Procs: 1 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:16 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.50 0.05 1.84 1 2 3 1 2 3 1 2 3 4 2.000 0.000 0.000 3.000 0.000 0.000 10.000 0.000 0.000 0.000 -14.453 3.868 46.848 -5.206 2.716 28.135 -40.711 6.242 57.060 417.392 S S S P P P D D D D D S P P S D P S D D 1 1 1 2 2 2 3 3 3 4 10.00 2.00 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -40.7110 -14.4532 -5.2063 2.7160 3.8682 6.2422 28.1350 46.8475 57.0600 417.3918 1 As 0.0000 2.0000 3.0000 10.0000 0.0000 Jun10-2024 15:28:09 Nodes: 1 Procs: 1 Jun10-2024 15:28:12 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:16 Nodes: 1 Procs: 1 Jun10-2024 15:28:19 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:25 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.60 0.05 1.99 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 Jun10-2024 15:28:09 Nodes: 1 Procs: 1 Jun10-2024 15:28:12 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:16 Nodes: 1 Procs: 1 Jun10-2024 15:28:19 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun10-2024 15:28:25 Nodes: 1 Procs: 1 Jun10-2024 15:28:37 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:44 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.99 0.05 1.36 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 Jun10-2024 15:28:09 Nodes: 1 Procs: 1 Jun10-2024 15:28:12 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:16 Nodes: 1 Procs: 1 Jun10-2024 15:28:19 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun10-2024 15:28:25 Nodes: 1 Procs: 1 Jun10-2024 15:28:37 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Jun10-2024 15:28:44 Nodes: 1 Procs: 1 Jun10-2024 15:28:48 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:55 Hydrogen (TZP) c2-54 c2-54 c2-54 c2-54 c2-54 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 2.68 0.08 3.93 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 Jun10-2024 15:28:09 Nodes: 1 Procs: 1 Jun10-2024 15:28:12 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:16 Nodes: 1 Procs: 1 Jun10-2024 15:28:19 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun10-2024 15:28:25 Nodes: 1 Procs: 1 Jun10-2024 15:28:37 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Jun10-2024 15:28:44 Nodes: 1 Procs: 1 Jun10-2024 15:28:48 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun10-2024 15:28:55 Nodes: 1 Procs: 1 Jun10-2024 15:29:02 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:29:30 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP TZP 2049.6629999999977 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AuxInfo=1/1/N:36,13,14,15,16;3;5;17;2;8;9;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;37;38;39;40;41;1;4;6;7;11;12;10/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:1.4,2.1,3.1,4.1,5-1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:42nWO1MoWMoWWO1O1WWWO1O1O1OOOO1OO1OO1OOO1OO1OO1OOOOOAs4O1OOO1O1H/rB:;;;s2;;;s6;s7;;;;;;;s10;s10;s5s12;s11;s6s11;s4;s4s11;s3;s1s10;s3s7;s3;s4s6;s5;s5s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s6;s1;s17;/rC:.4141,-2.3461,2.8633;3.5782,-3.7217,-.1703;-.0971,2.1904,-2.6493;.021,2.4026,2.7403;2.2148,-2.6682,-.0732;2.4138,2.809,-.0545;-2.3873,2.7818,.3826;3.5633,4.0566,.265;-3.5647,3.9787,-.0103;-2.5431,.0396,2.401;2.8379,-.0508,2.3884;2.8232,.3733,-2.3492;.9749,-.9979,.9512;-1.0138,-1.0946,-1.1259;.9491,.9865,-.9702;-.9766,.9225,.9515;-3.1841,-1.0833,.996;2.6458,-1.2013,-1.358;4.0866,.288,3.5342;3.0404,1.3006,1.1384;.2813,3.522,4.021;1.2551,1.0943,3.066;-1.1419,1.0302,-3.3816;-1.1601,-1.2893,2.7665;-1.3821,2.6467,-1.1831;-.1884,3.5549,-3.7017;1.1278,3.0944,1.3155;1.0413,-3.4179,-1.0913;3.4543,-1.4645,1.4551;4.0514,-.0242,-3.4948;3.5799,1.7042,-1.3571;-3.394,1.555,1.3901;1.7508,-1.3702,3.5997;1.5787,1.2613,-3.401;-1.508,1.4097,3.3658;-.1095,-.1486,-.1439;-3.7251,-.2427,3.6112;-1.4003,3.5469,1.6955;1.2927,-3.4052,1.6251;1.4555,3.4333,-1.4473;.0181,-3.485,4.0952;-4.0154,-1.5715,1.1707;/R:/0/N:36,3,5,13,14,15,23,26,2,28,30,9,41,8,40,19,21,17,37,16,34,25,18,39,29,31,38,33,32,24,20,27,22,35,12,7,1,6,11,4,10/E:(4,5,6)(7,8)(9,10)(14,15)/CRV:1.4,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,19.1 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 -7.652 -7.611 -7.549 -7.464 -7.448 -7.392 -7.288 -7.237 -6.943 -6.898 -4.407 -4.254 -4.141 -3.796 -3.656 -3.488 -3.425 -3.379 -3.272 -3.223 A A A A A A A A A A A A A A A A A A A A 0.00000000055912 0.00039048581228 0.00028676136929 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 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 42 42 33 1 0.414076 -2.346098 2.863306 0.020954 2.402576 2.740285 2.413781 2.809021 -0.054477 -2.387300 2.781831 0.382606 -2.543094 0.039648 2.400962 2.837864 -0.050785 2.388387 2.823179 0.373289 -2.349191 3.578233 -3.721699 -0.170250 3.563302 4.056553 0.264954 -3.564709 3.978706 -0.010261 0.974908 -0.997914 0.951158 -1.013849 -1.094636 -1.125897 0.949133 0.986483 -0.970250 -0.976597 0.922474 0.951465 -3.184060 -1.083322 0.996047 2.645840 -1.201348 -1.357976 4.086565 0.288039 3.534169 3.040353 1.300613 1.138419 0.281306 3.522013 4.020968 1.255092 1.094314 3.065961 -1.141865 1.030173 -3.381645 -1.160110 -1.289317 2.766538 -1.382116 2.646664 -1.183118 -0.188395 3.554884 -3.701679 1.127779 3.094380 1.315501 1.041331 -3.417880 -1.091255 3.454339 -1.464506 1.455139 4.051371 -0.024242 -3.494803 3.579901 1.704150 -1.357115 -3.394037 1.554973 1.390104 1.750803 -1.370165 3.599719 1.578706 1.261252 -3.400985 -1.507980 1.409748 3.365780 -3.725103 -0.242687 3.611248 -1.400282 3.546929 1.695492 1.292668 -3.405222 1.625074 1.455547 3.433307 -1.447282 0.018107 -3.485045 4.095239 -0.097066 2.190450 -2.649265 2.214775 -2.668213 -0.073206 -0.109479 -0.148609 -0.143932 -4.015369 -1.571480 1.170664 1 3 -3 0.414076 -2.346098 2.863306 Rho 0.4361415E+07 3,-3 2 3 -3 0.020954 2.402576 2.740285 Rho 0.4361414E+07 3,-3 3 3 -3 2.413781 2.809021 -0.054477 Rho 0.4361414E+07 3,-3 4 3 -3 -2.387300 2.781831 0.382606 Rho 0.4361415E+07 3,-3 5 3 -3 -2.543094 0.039648 2.400962 Rho 0.4361414E+07 3,-3 6 3 -3 2.837864 -0.050785 2.388387 Rho 0.4361414E+07 3,-3 7 3 -3 2.823179 0.373289 -2.349191 Rho 0.4361415E+07 3,-3 8 3 -3 3.578233 -3.721699 -0.170250 Rho 0.3195175E+03 3,-3 9 3 -3 3.563302 4.056553 0.264954 Rho 0.3193957E+03 3,-3 10 3 -3 -3.564709 3.978706 -0.010261 Rho 0.3194105E+03 3,-3 11 3 -3 0.974908 -0.997914 0.951158 Rho 0.3190260E+03 3,-3 12 3 -3 -1.013849 -1.094636 -1.125897 Rho 0.3194046E+03 3,-3 13 3 -3 0.949133 0.986483 -0.970250 Rho 0.3190279E+03 3,-3 14 3 -3 -0.976597 0.922474 0.951465 Rho 0.3189813E+03 3,-3 15 3 -3 -3.184060 -1.083322 0.996047 Rho 0.3187487E+03 3,-3 16 3 -3 2.645840 -1.201348 -1.357976 Rho 0.3188325E+03 3,-3 17 3 -3 4.086565 0.288039 3.534169 Rho 0.3193838E+03 3,-3 18 3 -3 3.040353 1.300613 1.138419 Rho 0.3188786E+03 3,-3 19 3 -3 0.281306 3.522013 4.020968 Rho 0.3194255E+03 3,-3 20 3 -3 1.255092 1.094314 3.065961 Rho 0.3189467E+03 3,-3 21 3 -3 -1.141865 1.030173 -3.381645 Rho 0.3195499E+03 3,-3 22 3 -3 -1.160110 -1.289317 2.766538 Rho 0.3187901E+03 3,-3 23 3 -3 -1.382116 2.646664 -1.183118 Rho 0.3188409E+03 3,-3 24 3 -3 -0.188395 3.554884 -3.701679 Rho 0.3195184E+03 3,-3 25 3 -3 1.127779 3.094380 1.315501 Rho 0.3188442E+03 3,-3 26 3 -3 1.041331 -3.417880 -1.091255 Rho 0.3195485E+03 3,-3 27 3 -3 3.454339 -1.464506 1.455139 Rho 0.3191420E+03 3,-3 28 3 -3 4.051371 -0.024242 -3.494803 Rho 0.3194040E+03 3,-3 29 3 -3 3.579901 1.704150 -1.357115 Rho 0.3190337E+03 3,-3 30 3 -3 -3.394037 1.554973 1.390104 Rho 0.3189939E+03 3,-3 31 3 -3 1.750803 -1.370165 3.599719 Rho 0.3190685E+03 3,-3 32 3 -3 1.578706 1.261252 -3.400985 Rho 0.3190334E+03 3,-3 33 3 -3 -1.507980 1.409748 3.365780 Rho 0.3189835E+03 3,-3 34 3 -3 -3.725103 -0.242687 3.611248 Rho 0.3194673E+03 3,-3 35 3 -3 -1.400282 3.546929 1.695492 Rho 0.3190766E+03 3,-3 36 3 -3 1.292668 -3.405222 1.625074 Rho 0.3190391E+03 3,-3 37 3 -3 1.455547 3.433307 -1.447282 Rho 0.3191567E+03 3,-3 38 3 -3 0.018107 -3.485045 4.095239 Rho 0.3194157E+03 3,-3 39 3 -3 -0.097066 2.190450 -2.649265 Rho 0.1240644E+06 3,-3 40 3 -3 2.214775 -2.668213 -0.073206 Rho 0.1240643E+06 3,-3 41 3 -3 -0.109479 -0.148609 -0.143932 Rho 0.4276112E+05 3,-3 42 3 -3 -4.015369 -1.571480 1.170664 Rho 0.4547375E+00 3,-3 43 3 -1 -2.056310 -1.031390 0.035771 Rho 0.7942682E-02 |GRAD(Rho)| 0.1531914E-13 GRAD(Rho)x 0.2305740E-14 GRAD(Rho)y -0.7769874E-14 GRAD(Rho)z -0.1299956E-13 Laplacian 0.3166329E-01 (-1/4)Del**2(Rho)) -0.7915822E-02 Diamond 0.1783323E-02 Metallicity 0.6881278E+00 Ellipticity 0.3858992E+00 Gb(Abramov) 0.6185064E-02 Vb(Abramov) -0.4454306E-02 Hb(Abramov) 0.1730758E-02 Ex_ueg -0.1170419E-02 Ec_ueg -0.2756665E-03 Delta_ex -0.1930252E-02 Delta_ec 0.1360525E-02 Delta_et -0.8349857E-02 Pxc 0.4245778E+01 Qxc -0.1418756E+01 3,-1 44 3 -1 -3.829849 -1.460849 1.135239 Rho 0.3319350E+00 |GRAD(Rho)| 0.5786213E-15 GRAD(Rho)x 0.1077087E-16 GRAD(Rho)y 0.3960336E-15 GRAD(Rho)z -0.4217155E-15 Laplacian -0.1766908E+01 (-1/4)Del**2(Rho)) 0.4417271E+00 Diamond 0.6332621E+01 Metallicity -0.6206130E+01 Ellipticity 0.2998927E-02 Gb(Abramov) 0.1624179E+00 Vb(Abramov) -0.7665629E+00 Hb(Abramov) -0.6041450E+00 Ex_ueg -0.1697419E+00 Ec_ueg -0.2102668E-01 Delta_ex 0.1789128E+00 Delta_ec 0.6090974E-01 Delta_et -0.1470501E+01 Pxc 0.8072694E+01 Qxc 0.2937342E+01 3,-1 45 3 +1 -2.158020 1.252858 1.166059 Rho 0.3113114E-01 |GRAD(Rho)| 0.8575709E-15 GRAD(Rho)x -0.7248366E-15 GRAD(Rho)y -0.4151961E-15 GRAD(Rho)z -0.1940409E-15 Laplacian 0.1267728E+00 (-1/4)Del**2(Rho)) -0.3169319E-01 Diamond 0.2321231E-01 Metallicity 0.1674605E+01 Ellipticity -0.7106941E+01 Gb(Abramov) 0.2997439E-01 Vb(Abramov) -0.2825558E-01 Hb(Abramov) 0.1718802E-02 Ex_ueg -0.7232889E-02 Ec_ueg -0.1402099E-02 Delta_ex -0.8427064E-02 Delta_ec 0.2264421E-02 Delta_et -0.2106203E-01 Pxc 0.5158614E+01 Qxc -0.3721510E+01 3,+1 46 3 +1 -0.544012 -0.599606 1.525472 Rho 0.1016168E-01 |GRAD(Rho)| 0.6161692E-17 GRAD(Rho)x -0.2576707E-17 GRAD(Rho)y -0.4941352E-17 GRAD(Rho)z 0.2628701E-17 Laplacian 0.4089332E-01 (-1/4)Del**2(Rho)) -0.1022333E-01 Diamond 0.1320606E-02 Metallicity 0.8033473E+00 Ellipticity -0.1429591E+01 Gb(Abramov) 0.8184368E-02 Vb(Abramov) -0.6145405E-02 Hb(Abramov) 0.2038963E-02 Ex_ueg -0.1625570E-02 Ec_ueg -0.3753850E-03 Delta_ex -0.1930066E-02 Delta_ec 0.5409379E-03 Delta_et -0.3884845E-02 Pxc 0.4330408E+01 Qxc -0.3567998E+01 3,+1 47 3 -1 -1.655375 1.809140 0.652045 Rho 0.4732020E-01 |GRAD(Rho)| 0.4781746E-12 GRAD(Rho)x -0.4444851E-12 GRAD(Rho)y 0.8018916E-14 GRAD(Rho)z 0.1761240E-12 Laplacian 0.1849672E+00 (-1/4)Del**2(Rho)) -0.4624179E-01 Diamond 0.8433817E-01 Metallicity 0.2306373E+01 Ellipticity 0.4156328E-01 Gb(Abramov) 0.4860300E-01 Vb(Abramov) -0.5096420E-01 Hb(Abramov) -0.2361207E-02 Ex_ueg -0.1264097E-01 Ec_ueg -0.2267289E-02 Delta_ex -0.1489236E-01 Delta_ec 0.5293128E-02 Delta_et -0.5496190E-01 Pxc 0.5575370E+01 Qxc -0.2813527E+01 3,-1 48 3 -1 -2.970402 0.845005 1.857019 Rho 0.1213827E+00 |GRAD(Rho)| 0.2286533E-15 GRAD(Rho)x 0.1911381E-15 GRAD(Rho)y 0.1040021E-15 GRAD(Rho)z -0.7022920E-16 Laplacian 0.4588042E+00 (-1/4)Del**2(Rho)) -0.1147011E+00 Diamond 0.7319213E+00 Metallicity 0.4469379E+01 Ellipticity 0.1286579E-01 Gb(Abramov) 0.1619078E+00 Vb(Abramov) -0.2091145E+00 Hb(Abramov) -0.4720673E-01 Ex_ueg -0.4438752E-01 Ec_ueg -0.6637641E-02 Delta_ex -0.4695221E-01 Delta_ec 0.1250926E-01 Delta_et -0.1615363E+00 Pxc 0.6687243E+01 Qxc -0.3753395E+01 3,-1 49 3 -1 -1.802857 -0.662279 2.586041 Rho 0.1338569E+00 |GRAD(Rho)| 0.3176376E-09 GRAD(Rho)x 0.2267736E-09 GRAD(Rho)y -0.2150560E-09 GRAD(Rho)z 0.5673006E-10 Laplacian 0.5659320E+00 (-1/4)Del**2(Rho)) -0.1414830E+00 Diamond 0.1013175E+01 Metallicity 0.4264976E+01 Ellipticity 0.3281839E-01 Gb(Abramov) 0.1948923E+00 Vb(Abramov) -0.2483015E+00 Hb(Abramov) -0.5340927E-01 Ex_ueg -0.5057151E-01 Ec_ueg -0.7418273E-02 Delta_ex -0.5926072E-01 Delta_ec 0.1503188E-01 Delta_et -0.1972679E+00 Pxc 0.6817153E+01 Qxc -0.3942336E+01 3,-1 50 3 +1 -0.070309 0.039264 2.812864 Rho 0.4594848E-02 |GRAD(Rho)| 0.4453939E-12 GRAD(Rho)x -0.2093347E-12 GRAD(Rho)y -0.3793856E-12 GRAD(Rho)z 0.1030598E-12 Laplacian 0.1877254E-01 (-1/4)Del**2(Rho)) -0.4693135E-02 Diamond 0.3579328E-03 Metallicity 0.4661676E+00 Ellipticity -0.1983712E+01 Gb(Abramov) 0.3493388E-02 Vb(Abramov) -0.2293641E-02 Hb(Abramov) 0.1199747E-02 Ex_ueg -0.5641743E-03 Ec_ueg -0.1295193E-03 Delta_ex -0.8842170E-03 Delta_ec 0.5301813E-03 Delta_et -0.2831968E-02 Pxc 0.4355907E+01 Qxc -0.1667764E+01 3,+1 51 3 -1 -3.183457 -0.111552 3.057170 Rho 0.2583437E+00 |GRAD(Rho)| 0.3823648E-13 GRAD(Rho)x 0.2615714E-13 GRAD(Rho)y 0.6091969E-14 GRAD(Rho)z -0.2721619E-13 Laplacian 0.9722749E+00 (-1/4)Del**2(Rho)) -0.2430687E+00 Diamond 0.3730572E+01 Metallicity 0.7427124E+01 Ellipticity 0.1629310E-02 Gb(Abramov) 0.4629294E+00 Vb(Abramov) -0.6827901E+00 Hb(Abramov) -0.2198607E+00 Ex_ueg -0.1215203E+00 Ec_ueg -0.1571637E-01 Delta_ex -0.1196318E+00 Delta_ec 0.2077374E-01 Delta_et -0.2871327E+00 Pxc 0.7732086E+01 Qxc -0.5758799E+01 3,-1 52 3 -1 -2.903760 -0.561489 1.667456 Rho 0.1571852E+00 |GRAD(Rho)| 0.1862240E-15 GRAD(Rho)x 0.7326496E-16 GRAD(Rho)y 0.1370432E-15 GRAD(Rho)z 0.1026197E-15 Laplacian 0.6153965E+00 (-1/4)Del**2(Rho)) -0.1538491E+00 Diamond 0.1348301E+01 Metallicity 0.5126378E+01 Ellipticity 0.1284397E+00 Gb(Abramov) 0.2340142E+00 Vb(Abramov) -0.3141793E+00 Hb(Abramov) -0.8016510E-01 Ex_ueg -0.6265183E-01 Ec_ueg -0.8905043E-02 Delta_ex -0.6712712E-01 Delta_ec 0.1591880E-01 Delta_et -0.2144541E+00 Pxc 0.7035545E+01 Qxc -0.4216847E+01 3,-1 53 3 -1 -1.724922 0.470839 1.635417 Rho 0.5970874E-01 |GRAD(Rho)| 0.2547059E-15 GRAD(Rho)x -0.1909204E-15 GRAD(Rho)y -0.1072001E-15 GRAD(Rho)z 0.1301254E-15 Laplacian 0.2319332E+00 (-1/4)Del**2(Rho)) -0.5798331E-01 Diamond 0.1471113E+00 Metallicity 0.2710067E+01 Ellipticity 0.2330965E-01 Gb(Abramov) 0.6484531E-01 Vb(Abramov) -0.7170732E-01 Hb(Abramov) -0.6862004E-02 Ex_ueg -0.1723596E-01 Ec_ueg -0.2958175E-02 Delta_ex -0.1988269E-01 Delta_ec 0.6747051E-02 Delta_et -0.7440009E-01 Pxc 0.5826553E+01 Qxc -0.2946872E+01 3,-1 54 3 +1 -1.831028 -0.647169 0.396189 Rho 0.6998466E-02 |GRAD(Rho)| 0.7451306E-17 GRAD(Rho)x -0.6181918E-17 GRAD(Rho)y -0.1656856E-17 GRAD(Rho)z 0.3815845E-17 Laplacian 0.2806701E-01 (-1/4)Del**2(Rho)) -0.7016752E-02 Diamond 0.7704232E-03 Metallicity 0.6286687E+00 Ellipticity -0.1788317E+01 Gb(Abramov) 0.5413037E-02 Vb(Abramov) -0.3809321E-02 Hb(Abramov) 0.1603715E-02 Ex_ueg -0.9886796E-03 Ec_ueg -0.2339034E-03 Delta_ex -0.1338032E-02 Delta_ec 0.6098959E-03 Delta_et -0.3767832E-02 Pxc 0.4226872E+01 Qxc -0.2193870E+01 3,+1 55 3 +1 0.405466 -1.949969 -0.709293 Rho 0.7238983E-02 |GRAD(Rho)| 0.2279543E-13 GRAD(Rho)x -0.1971331E-13 GRAD(Rho)y 0.1018203E-13 GRAD(Rho)z -0.5229062E-14 Laplacian 0.2528204E-01 (-1/4)Del**2(Rho)) -0.6320511E-02 Diamond 0.7202490E-03 Metallicity 0.7383522E+00 Ellipticity -0.2324186E+01 Gb(Abramov) 0.4991468E-02 Vb(Abramov) -0.3662424E-02 Hb(Abramov) 0.1329043E-02 Ex_ueg -0.1034241E-02 Ec_ueg -0.2445023E-03 Delta_ex -0.1211018E-02 Delta_ec 0.5431248E-03 Delta_et -0.3391097E-02 Pxc 0.4229985E+01 Qxc -0.2229724E+01 3,+1 56 3 -1 -2.910851 2.115346 0.921029 Rho 0.1675193E+00 |GRAD(Rho)| 0.2309394E-15 GRAD(Rho)x -0.1246832E-17 GRAD(Rho)y -0.1894914E-15 GRAD(Rho)z 0.1320016E-15 Laplacian 0.6488050E+00 (-1/4)Del**2(Rho)) -0.1622013E+00 Diamond 0.1507857E+01 Metallicity 0.5406801E+01 Ellipticity 0.5695030E-01 Gb(Abramov) 0.2542992E+00 Vb(Abramov) -0.3463971E+00 Hb(Abramov) -0.9209790E-01 Ex_ueg -0.6820322E-01 Ec_ueg -0.9574278E-02 Delta_ex -0.7166367E-01 Delta_ec 0.1610884E-01 Delta_et -0.2177957E+00 Pxc 0.7123589E+01 Qxc -0.4448718E+01 3,-1 57 3 -1 -1.845334 2.701057 -0.452097 Rho 0.1669431E+00 |GRAD(Rho)| 0.1087340E-08 GRAD(Rho)x 0.5899838E-09 GRAD(Rho)y -0.8877737E-10 GRAD(Rho)z -0.9090359E-09 Laplacian 0.7102300E+00 (-1/4)Del**2(Rho)) -0.1775575E+00 Diamond 0.1615124E+01 Metallicity 0.4910903E+01 Ellipticity 0.3160267E-01 Gb(Abramov) 0.2636996E+00 Vb(Abramov) -0.3498418E+00 Hb(Abramov) -0.8614213E-01 Ex_ueg -0.6789058E-01 Ec_ueg -0.9536794E-02 Delta_ex -0.7813345E-01 Delta_ec 0.1720738E-01 Delta_et -0.2313701E+00 Pxc 0.7118806E+01 Qxc -0.4540695E+01 3,-1 58 3 -1 -1.851331 3.183755 1.089289 Rho 0.1994198E+00 |GRAD(Rho)| 0.3637438E-13 GRAD(Rho)x 0.1477768E-15 GRAD(Rho)y -0.3115146E-13 GRAD(Rho)z -0.1877925E-13 Laplacian 0.7447989E+00 (-1/4)Del**2(Rho)) -0.1861997E+00 Diamond 0.2146216E+01 Metallicity 0.6297787E+01 Ellipticity 0.5158033E-01 Gb(Abramov) 0.3195742E+00 Vb(Abramov) -0.4529487E+00 Hb(Abramov) -0.1333745E+00 Ex_ueg -0.8604840E-01 Ec_ueg -0.1167920E-01 Delta_ex -0.8604161E-01 Delta_ec 0.1780812E-01 Delta_et -0.2456684E+00 Pxc 0.7367663E+01 Qxc -0.4831595E+01 3,-1 59 3 +1 -1.011394 2.172958 1.480317 Rho 0.2210468E-01 |GRAD(Rho)| 0.5712509E-17 GRAD(Rho)x 0.2780896E-17 GRAD(Rho)y -0.3546940E-17 GRAD(Rho)z -0.3509786E-17 Laplacian 0.7680619E-01 (-1/4)Del**2(Rho)) -0.1920155E-01 Diamond 0.6731918E-02 Metallicity 0.1562034E+01 Ellipticity -0.2160765E+01 Gb(Abramov) 0.1779994E-01 Vb(Abramov) -0.1639834E-01 Hb(Abramov) 0.1401603E-02 Ex_ueg -0.4581742E-02 Ec_ueg -0.9440740E-03 Delta_ex -0.4399293E-02 Delta_ec 0.9038285E-03 Delta_et -0.7864602E-02 Pxc 0.4853160E+01 Qxc -0.4867398E+01 3,+1 60 3 +1 -0.620446 1.453923 -0.598868 Rho 0.1068661E-01 |GRAD(Rho)| 0.5852960E-12 GRAD(Rho)x 0.1027831E-12 GRAD(Rho)y -0.5691838E-12 GRAD(Rho)z 0.8964903E-13 Laplacian 0.4261594E-01 (-1/4)Del**2(Rho)) -0.1065398E-01 Diamond 0.1468586E-02 Metallicity 0.8383798E+00 Ellipticity -0.1450246E+01 Gb(Abramov) 0.8591337E-02 Vb(Abramov) -0.6528690E-02 Hb(Abramov) 0.2062647E-02 Ex_ueg -0.1738487E-02 Ec_ueg -0.3992827E-03 Delta_ex -0.2035923E-02 Delta_ec 0.5602193E-03 Delta_et -0.4076920E-02 Pxc 0.4354025E+01 Qxc -0.3634154E+01 3,+1 61 3 +1 0.518838 0.461505 1.707030 Rho 0.7022155E-02 |GRAD(Rho)| 0.3167250E-15 GRAD(Rho)x 0.1928397E-15 GRAD(Rho)y -0.2473319E-15 GRAD(Rho)z -0.4421032E-16 Laplacian 0.2757875E-01 (-1/4)Del**2(Rho)) -0.6894688E-02 Diamond 0.5539240E-03 Metallicity 0.6434121E+00 Ellipticity -0.1352221E+01 Gb(Abramov) 0.5335813E-02 Vb(Abramov) -0.3776938E-02 Hb(Abramov) 0.1558875E-02 Ex_ueg -0.9931441E-03 Ec_ueg -0.2349461E-03 Delta_ex -0.1193805E-02 Delta_ec 0.3815467E-03 Delta_et -0.2480171E-02 Pxc 0.4227115E+01 Qxc -0.3128857E+01 3,+1 62 3 +3 1.082074 1.083688 1.075034 Rho 0.3899979E-02 |GRAD(Rho)| 0.5044242E-13 GRAD(Rho)x -0.2536104E-14 GRAD(Rho)y 0.5033083E-13 GRAD(Rho)z -0.2193970E-14 Laplacian 0.1517976E-01 (-1/4)Del**2(Rho)) -0.3794940E-02 Diamond 0.8295929E-04 Metallicity 0.4386506E+00 Ellipticity -0.1852429E+00 Gb(Abramov) 0.2807402E-02 Vb(Abramov) -0.1819864E-02 Hb(Abramov) 0.9875378E-03 Ex_ueg -0.4533860E-03 Ec_ueg -0.9988596E-04 Delta_ex -0.4994440E-03 Delta_ec 0.8412316E-04 Delta_et -0.5863556E-03 Pxc 0.4539036E+01 Qxc -0.5937057E+01 3,+3 63 3 -1 -0.938009 0.129823 -2.135693 Rho 0.7547874E-02 |GRAD(Rho)| 0.1101320E-13 GRAD(Rho)x 0.7099874E-14 GRAD(Rho)y 0.7672799E-14 GRAD(Rho)z -0.3465634E-14 Laplacian 0.2774649E-01 (-1/4)Del**2(Rho)) -0.6936623E-02 Diamond 0.1312837E-02 Metallicity 0.7212948E+00 Ellipticity 0.1004713E+01 Gb(Abramov) 0.5458307E-02 Vb(Abramov) -0.3979991E-02 Hb(Abramov) 0.1478316E-02 Ex_ueg -0.1093498E-02 Ec_ueg -0.2581538E-03 Delta_ex -0.1597245E-02 Delta_ec 0.1052154E-02 Delta_et -0.6395767E-02 Pxc 0.4235837E+01 Qxc -0.1518071E+01 3,-1 64 3 +1 -0.945741 1.376502 2.134481 Rho 0.2900584E-01 |GRAD(Rho)| 0.8254851E-16 GRAD(Rho)x 0.3069844E-16 GRAD(Rho)y -0.7582811E-17 GRAD(Rho)z -0.7625197E-16 Laplacian 0.1098353E+00 (-1/4)Del**2(Rho)) -0.2745881E-01 Diamond 0.1532353E-01 Metallicity 0.1717963E+01 Ellipticity -0.2776830E+01 Gb(Abramov) 0.2616808E-01 Vb(Abramov) -0.2487735E-01 Hb(Abramov) 0.1290732E-02 Ex_ueg -0.6582119E-02 Ec_ueg -0.1292442E-02 Delta_ex -0.6903774E-02 Delta_ec 0.1497194E-02 Delta_et -0.1374227E-01 Pxc 0.5092776E+01 Qxc -0.4611142E+01 3,+1 65 3 +1 -0.687245 0.374650 -1.938839 Rho 0.7261481E-02 |GRAD(Rho)| 0.3982988E-17 GRAD(Rho)x -0.1028534E-17 GRAD(Rho)y 0.1970550E-17 GRAD(Rho)z -0.3305033E-17 Laplacian 0.2510553E-01 (-1/4)Del**2(Rho)) -0.6276383E-02 Diamond 0.7124185E-03 Metallicity 0.7473988E+00 Ellipticity -0.2320873E+01 Gb(Abramov) 0.4966082E-02 Vb(Abramov) -0.3655781E-02 Hb(Abramov) 0.1310301E-02 Ex_ueg -0.1038529E-02 Ec_ueg -0.2454951E-03 Delta_ex -0.1200132E-02 Delta_ec 0.5334754E-03 Delta_et -0.3337037E-02 Pxc 0.4230345E+01 Qxc -0.2249649E+01 3,+1 66 3 -1 -0.795320 1.867929 3.052756 Rho 0.1490953E+00 |GRAD(Rho)| 0.2585467E-15 GRAD(Rho)x -0.1818478E-15 GRAD(Rho)y -0.1721849E-15 GRAD(Rho)z 0.6426608E-16 Laplacian 0.5789498E+00 (-1/4)Del**2(Rho)) -0.1447375E+00 Diamond 0.1173687E+01 Metallicity 0.4989751E+01 Ellipticity 0.2656518E-01 Gb(Abramov) 0.2168589E+00 Vb(Abramov) -0.2889804E+00 Hb(Abramov) -0.7212148E-01 Ex_ueg -0.5838980E-01 Ec_ueg -0.8385626E-02 Delta_ex -0.6217117E-01 Delta_ec 0.1487163E-01 Delta_et -0.1981700E+00 Pxc 0.6963082E+01 Qxc -0.4180522E+01 3,-1 67 3 -1 0.711933 2.819040 -2.010933 Rho 0.5389620E-01 |GRAD(Rho)| 0.1242349E-15 GRAD(Rho)x -0.9720592E-16 GRAD(Rho)y -0.5708240E-16 GRAD(Rho)z -0.5222000E-16 Laplacian 0.2129059E+00 (-1/4)Del**2(Rho)) -0.5322649E-01 Diamond 0.1226454E+00 Metallicity 0.2488985E+01 Ellipticity 0.2607197E-01 Gb(Abramov) 0.5756431E-01 Vb(Abramov) -0.6190214E-01 Hb(Abramov) -0.4337825E-02 Ex_ueg -0.1503589E-01 Ec_ueg -0.2631347E-02 Delta_ex -0.1798192E-01 Delta_ec 0.6557852E-02 Delta_et -0.7058759E-01 Pxc 0.5714144E+01 Qxc -0.2742045E+01 3,-1 68 3 -1 -0.764556 2.421920 -1.871612 Rho 0.1106142E+00 |GRAD(Rho)| 0.9939187E-16 GRAD(Rho)x 0.8353778E-16 GRAD(Rho)y -0.1125029E-16 GRAD(Rho)z -0.5266512E-16 Laplacian 0.4703578E+00 (-1/4)Del**2(Rho)) -0.1175895E+00 Diamond 0.6671489E+00 Metallicity 0.3734246E+01 Ellipticity 0.3201219E-01 Gb(Abramov) 0.1515776E+00 Vb(Abramov) -0.1855658E+00 Hb(Abramov) -0.3398818E-01 Ex_ueg -0.3921627E-01 Ec_ueg -0.5972390E-02 Delta_ex -0.4703208E-01 Delta_ec 0.1299702E-01 Delta_et -0.1648607E+00 Pxc 0.6566260E+01 Qxc -0.3618683E+01 3,-1 69 3 -1 -0.730505 2.981083 2.173891 Rho 0.9433099E-01 |GRAD(Rho)| 0.2333460E-14 GRAD(Rho)x 0.1449324E-14 GRAD(Rho)y -0.1484029E-14 GRAD(Rho)z 0.1068715E-14 Laplacian 0.3799663E+00 (-1/4)Del**2(Rho)) -0.9499158E-01 Diamond 0.4409215E+00 Metallicity 0.3545075E+01 Ellipticity 0.1998363E-01 Gb(Abramov) 0.1194531E+00 Vb(Abramov) -0.1439146E+00 Hb(Abramov) -0.2446151E-01 Ex_ueg -0.3171448E-01 Ec_ueg -0.4982942E-02 Delta_ex -0.3653999E-01 Delta_ec 0.1074762E-01 Delta_et -0.1319599E+00 Pxc 0.6364609E+01 Qxc -0.3399820E+01 3,-1 70 3 -1 0.420025 1.559340 -1.774716 Rho 0.5636095E-01 |GRAD(Rho)| 0.1720179E-12 GRAD(Rho)x 0.1494841E-12 GRAD(Rho)y -0.7710465E-13 GRAD(Rho)z -0.3604913E-13 Laplacian 0.2148888E+00 (-1/4)Del**2(Rho)) -0.5372221E-01 Diamond 0.1285363E+00 Metallicity 0.2656826E+01 Ellipticity 0.1647578E-01 Gb(Abramov) 0.5960323E-01 Vb(Abramov) -0.6548426E-01 Hb(Abramov) -0.5881026E-02 Ex_ueg -0.1595963E-01 Ec_ueg -0.2769388E-02 Delta_ex -0.1824452E-01 Delta_ec 0.6419556E-02 Delta_et -0.6983057E-01 Pxc 0.5762873E+01 Qxc -0.2842022E+01 3,-1 71 3 -1 -0.551812 -0.610807 -0.623388 Rho 0.2124333E+00 |GRAD(Rho)| 0.4089583E-13 GRAD(Rho)x -0.2712067E-13 GRAD(Rho)y -0.2956316E-13 GRAD(Rho)z 0.7934625E-14 Laplacian 0.6207682E+00 (-1/4)Del**2(Rho)) -0.1551921E+00 Diamond 0.1811109E+01 Metallicity 0.8395658E+01 Ellipticity 0.1818379E-02 Gb(Abramov) 0.3206180E+00 Vb(Abramov) -0.4860439E+00 Hb(Abramov) -0.1654259E+00 Ex_ueg -0.9361568E-01 Ec_ueg -0.1255436E-01 Delta_ex -0.7213515E-01 Delta_ec 0.1325788E-01 Delta_et -0.1789612E+00 Pxc 0.7456825E+01 Qxc -0.5440926E+01 3,-1 72 3 +3 0.026564 0.004717 2.362716 Rho 0.4324592E-02 |GRAD(Rho)| 0.3900724E-16 GRAD(Rho)x -0.4449719E-17 GRAD(Rho)y 0.3717973E-16 GRAD(Rho)z -0.1092852E-16 Laplacian 0.1764833E-01 (-1/4)Del**2(Rho)) -0.4412082E-02 Diamond 0.1603232E-03 Metallicity 0.4482134E+00 Ellipticity -0.2878344E+00 Gb(Abramov) 0.3270981E-02 Vb(Abramov) -0.2129879E-02 Hb(Abramov) 0.1141102E-02 Ex_ueg -0.5203696E-03 Ec_ueg -0.1179640E-03 Delta_ex -0.6525598E-03 Delta_ec 0.1969786E-03 Delta_et -0.1171062E-02 Pxc 0.4411256E+01 Qxc -0.3312846E+01 3,+3 73 3 +1 2.198020 1.496602 -1.017827 Rho 0.2243615E-01 |GRAD(Rho)| 0.1182428E-15 GRAD(Rho)x 0.1932547E-16 GRAD(Rho)y 0.9612807E-16 GRAD(Rho)z 0.6608546E-16 Laplacian 0.7900008E-01 (-1/4)Del**2(Rho)) -0.1975002E-01 Diamond 0.7212811E-02 Metallicity 0.1556800E+01 Ellipticity -0.2221388E+01 Gb(Abramov) 0.1829115E-01 Vb(Abramov) -0.1683229E-01 Hb(Abramov) 0.1458867E-02 Ex_ueg -0.4673578E-02 Ec_ueg -0.9605154E-03 Delta_ex -0.4561849E-02 Delta_ec 0.9619610E-03 Delta_et -0.8382899E-02 Pxc 0.4865699E+01 Qxc -0.4742239E+01 3,+1 74 3 -1 -0.527299 0.366147 0.380349 Rho 0.1611434E+00 |GRAD(Rho)| 0.1001123E-14 GRAD(Rho)x -0.5655199E-15 GRAD(Rho)y 0.4909267E-15 GRAD(Rho)z 0.6643991E-15 Laplacian 0.3971982E+00 (-1/4)Del**2(Rho)) -0.9929956E-01 Diamond 0.8956081E+00 Metallicity 0.8278658E+01 Ellipticity 0.5775237E-02 Gb(Abramov) 0.2032109E+00 Vb(Abramov) -0.3071222E+00 Hb(Abramov) -0.1039113E+00 Ex_ueg -0.6476420E-01 Ec_ueg -0.9160625E-02 Delta_ex -0.4358307E-01 Delta_ec 0.1019463E-01 Delta_et -0.1377666E+00 Pxc 0.7069845E+01 Qxc -0.4275101E+01 3,-1 75 3 +1 0.501292 1.727253 0.536581 Rho 0.6664641E-02 |GRAD(Rho)| 0.1826767E-13 GRAD(Rho)x -0.1489252E-13 GRAD(Rho)y -0.1033613E-13 GRAD(Rho)z 0.2254996E-14 Laplacian 0.2590106E-01 (-1/4)Del**2(Rho)) -0.6475266E-02 Diamond 0.4846625E-03 Metallicity 0.6279478E+00 Ellipticity -0.1344431E+01 Gb(Abramov) 0.4994532E-02 Vb(Abramov) -0.3513798E-02 Hb(Abramov) 0.1480734E-02 Ex_ueg -0.9263052E-03 Ec_ueg -0.2192378E-03 Delta_ex -0.1106776E-02 Delta_ec 0.3584413E-03 Delta_et -0.2298470E-02 Pxc 0.4225117E+01 Qxc -0.3087748E+01 3,+1 76 3 +1 1.705696 0.514548 0.500290 Rho 0.6876304E-02 |GRAD(Rho)| 0.7911305E-15 GRAD(Rho)x 0.4394843E-15 GRAD(Rho)y -0.1304976E-15 GRAD(Rho)z 0.6447568E-15 Laplacian 0.2689581E-01 (-1/4)Del**2(Rho)) -0.6723952E-02 Diamond 0.5309758E-03 Metallicity 0.6370697E+00 Ellipticity -0.1360050E+01 Gb(Abramov) 0.5196573E-02 Vb(Abramov) -0.3669193E-02 Hb(Abramov) 0.1527380E-02 Ex_ueg -0.9657361E-03 Ec_ueg -0.2285304E-03 Delta_ex -0.1161796E-02 Delta_ec 0.3785606E-03 Delta_et -0.2441737E-02 Pxc 0.4225854E+01 Qxc -0.3068983E+01 3,+1 77 3 -1 -0.482061 1.632950 1.813236 Rho 0.3601528E-01 |GRAD(Rho)| 0.1774859E-14 GRAD(Rho)x -0.3677337E-15 GRAD(Rho)y 0.1195737E-14 GRAD(Rho)z 0.1259011E-14 Laplacian 0.1324376E+00 (-1/4)Del**2(Rho)) -0.3310941E-01 Diamond 0.4051949E-01 Metallicity 0.2043681E+01 Ellipticity 0.1065200E+00 Gb(Abramov) 0.3335045E-01 Vb(Abramov) -0.3359149E-01 Hb(Abramov) -0.2410414E-03 Ex_ueg -0.8784171E-02 Ec_ueg -0.1657856E-02 Delta_ex -0.9882859E-02 Delta_ec 0.3661995E-02 Delta_et -0.3535811E-01 Pxc 0.5298512E+01 Qxc -0.2698764E+01 3,-1 78 3 -1 0.199404 -2.963467 3.530019 Rho 0.2526218E+00 |GRAD(Rho)| 0.5076090E-15 GRAD(Rho)x 0.2223699E-15 GRAD(Rho)y 0.4266336E-15 GRAD(Rho)z 0.1618714E-15 Laplacian 0.9298747E+00 (-1/4)Del**2(Rho)) -0.2324687E+00 Diamond 0.3469644E+01 Metallicity 0.7481238E+01 Ellipticity 0.4298248E-02 Gb(Abramov) 0.4448380E+00 Vb(Abramov) -0.6572074E+00 Hb(Abramov) -0.2123694E+00 Ex_ueg -0.1179450E+00 Ec_ueg -0.1531598E-01 Delta_ex -0.1137252E+00 Delta_ec 0.1997611E-01 Delta_et -0.2759001E+00 Pxc 0.7700779E+01 Qxc -0.5693062E+01 3,-1 79 3 -1 0.885185 -2.899918 2.188974 Rho 0.1808207E+00 |GRAD(Rho)| 0.3069050E-15 GRAD(Rho)x -0.9803898E-16 GRAD(Rho)y -0.1797065E-15 GRAD(Rho)z 0.2286582E-15 Laplacian 0.6877740E+00 (-1/4)Del**2(Rho)) -0.1719435E+00 Diamond 0.1754046E+01 Metallicity 0.5793143E+01 Ellipticity 0.6459153E-01 Gb(Abramov) 0.2806446E+00 Vb(Abramov) -0.3893456E+00 Hb(Abramov) -0.1087011E+00 Ex_ueg -0.7551778E-01 Ec_ueg -0.1044488E-01 Delta_ex -0.7745050E-01 Delta_ec 0.1676896E-01 Delta_et -0.2287806E+00 Pxc 0.7230121E+01 Qxc -0.4618682E+01 3,-1 80 3 +1 1.439651 -0.617394 -0.642276 Rho 0.1110226E-01 |GRAD(Rho)| 0.1463985E-14 GRAD(Rho)x -0.1291323E-14 GRAD(Rho)y 0.5427042E-15 GRAD(Rho)z 0.4256874E-15 Laplacian 0.4284096E-01 (-1/4)Del**2(Rho)) -0.1071024E-01 Diamond 0.1617071E-02 Metallicity 0.8887362E+00 Ellipticity -0.1568261E+01 Gb(Abramov) 0.8726589E-02 Vb(Abramov) -0.6742939E-02 Hb(Abramov) 0.1983650E-02 Ex_ueg -0.1829224E-02 Ec_ueg -0.4182863E-03 Delta_ex -0.2086908E-02 Delta_ec 0.5984058E-03 Delta_et -0.4368391E-02 Pxc 0.4373138E+01 Qxc -0.3487447E+01 3,+1 81 3 -1 0.171239 -2.141300 -0.962176 Rho 0.7509714E-02 |GRAD(Rho)| 0.2310824E-13 GRAD(Rho)x -0.2065824E-13 GRAD(Rho)y 0.3963924E-14 GRAD(Rho)z -0.9566350E-14 Laplacian 0.2772267E-01 (-1/4)Del**2(Rho)) -0.6930668E-02 Diamond 0.1304581E-02 Metallicity 0.7158418E+00 Ellipticity 0.1021287E+01 Gb(Abramov) 0.5447323E-02 Vb(Abramov) -0.3963977E-02 Hb(Abramov) 0.1483346E-02 Ex_ueg -0.1086133E-02 Ec_ueg -0.2564650E-03 Delta_ex -0.1595288E-02 Delta_ec 0.1052977E-02 Delta_et -0.6390388E-02 Pxc 0.4235014E+01 Qxc -0.1515027E+01 3,-1 82 3 -1 -0.142971 2.922258 -3.211900 Rho 0.2349197E+00 |GRAD(Rho)| 0.1122880E-14 GRAD(Rho)x -0.6119644E-16 GRAD(Rho)y 0.8083811E-15 GRAD(Rho)z -0.7769393E-15 Laplacian 0.8526317E+00 (-1/4)Del**2(Rho)) -0.2131579E+00 Diamond 0.2950834E+01 Metallicity 0.7228541E+01 Ellipticity 0.2576530E-01 Gb(Abramov) 0.3989088E+00 Vb(Abramov) -0.5846596E+00 Hb(Abramov) -0.1857508E+00 Ex_ueg -0.1070560E+00 Ec_ueg -0.1408863E-01 Delta_ex -0.1025075E+00 Delta_ec 0.1907172E-01 Delta_et -0.2644714E+00 Pxc 0.7598749E+01 Qxc -0.5374841E+01 3,-1 83 3 -1 0.409587 -0.556704 0.383892 Rho 0.1617314E+00 |GRAD(Rho)| 0.2141874E-15 GRAD(Rho)x -0.1353084E-15 GRAD(Rho)y 0.1474515E-15 GRAD(Rho)z 0.7632783E-16 Laplacian 0.3949567E+00 (-1/4)Del**2(Rho)) -0.9873916E-01 Diamond 0.8927989E+00 Metallicity 0.8376338E+01 Ellipticity 0.9643216E-02 Gb(Abramov) 0.2036715E+00 Vb(Abramov) -0.3086039E+00 Hb(Abramov) -0.1049324E+00 Ex_ueg -0.6507949E-01 Ec_ueg -0.9198672E-02 Delta_ex -0.4336113E-01 Delta_ec 0.1010117E-01 Delta_et -0.1365035E+00 Pxc 0.7074878E+01 Qxc -0.4292685E+01 3,-1 84 3 +1 1.787425 1.802627 1.814599 Rho 0.1198988E-01 |GRAD(Rho)| 0.3451993E-13 GRAD(Rho)x -0.6158126E-14 GRAD(Rho)y -0.2102219E-13 GRAD(Rho)z 0.2667903E-13 Laplacian 0.5921854E-01 (-1/4)Del**2(Rho)) -0.1480463E-01 Diamond 0.2372593E-02 Metallicity 0.7308809E+00 Ellipticity -0.1272203E+01 Gb(Abramov) 0.1167316E-01 Vb(Abramov) -0.8541686E-02 Hb(Abramov) 0.3131474E-02 Ex_ueg -0.2026771E-02 Ec_ueg -0.4591016E-03 Delta_ex -0.2910911E-02 Delta_ec 0.7699171E-03 Delta_et -0.5770934E-02 Pxc 0.4414645E+01 Qxc -0.3780810E+01 3,+1 85 3 -1 0.401102 0.394357 -0.540943 Rho 0.1623483E+00 |GRAD(Rho)| 0.5574269E-15 GRAD(Rho)x -0.2949030E-15 GRAD(Rho)y -0.4059253E-15 GRAD(Rho)z 0.2428613E-15 Laplacian 0.3974808E+00 (-1/4)Del**2(Rho)) -0.9937019E-01 Diamond 0.9043185E+00 Metallicity 0.8376131E+01 Ellipticity 0.6604389E-02 Gb(Abramov) 0.2049697E+00 Vb(Abramov) -0.3105693E+00 Hb(Abramov) -0.1055996E+00 Ex_ueg -0.6541071E-01 Ec_ueg -0.9238615E-02 Delta_ex -0.4369450E-01 Delta_ec 0.1018315E-01 Delta_et -0.1377492E+00 Pxc 0.7080142E+01 Qxc -0.4290862E+01 3,-1 86 3 -1 0.161724 3.009677 3.434776 Rho 0.2553110E+00 |GRAD(Rho)| 0.8991313E-15 GRAD(Rho)x 0.2808084E-16 GRAD(Rho)y 0.4818194E-15 GRAD(Rho)z -0.7586163E-15 Laplacian 0.9144421E+00 (-1/4)Del**2(Rho)) -0.2286105E+00 Diamond 0.3479395E+01 Metallicity 0.7742944E+01 Ellipticity 0.1585293E-02 Gb(Abramov) 0.4474267E+00 Vb(Abramov) -0.6662430E+00 Hb(Abramov) -0.2188162E+00 Ex_ueg -0.1196220E+00 Ec_ueg -0.1550393E-01 Delta_ex -0.1122655E+00 Delta_ec 0.1978685E-01 Delta_et -0.2743178E+00 Pxc 0.7715590E+01 Qxc -0.5673741E+01 3,-1 87 3 -1 0.786915 1.697540 -3.015624 Rho 0.1011190E+00 |GRAD(Rho)| 0.1568213E-15 GRAD(Rho)x -0.1097619E-15 GRAD(Rho)y 0.6728491E-16 GRAD(Rho)z 0.8954324E-16 Laplacian 0.3836772E+00 (-1/4)Del**2(Rho)) -0.9591931E-01 Diamond 0.4892076E+00 Metallicity 0.3941866E+01 Ellipticity 0.2634109E-01 Gb(Abramov) 0.1269630E+00 Vb(Abramov) -0.1580068E+00 Hb(Abramov) -0.3104373E-01 Ex_ueg -0.3479329E-01 Ec_ueg -0.5392887E-02 Delta_ex -0.3758134E-01 Delta_ec 0.1084017E-01 Delta_et -0.1351626E+00 Pxc 0.6451699E+01 Qxc -0.3466858E+01 3,-1 88 3 -1 1.134829 -1.816831 3.248476 Rho 0.1997480E+00 |GRAD(Rho)| 0.2486940E-15 GRAD(Rho)x 0.2447586E-15 GRAD(Rho)y -0.4209415E-16 GRAD(Rho)z 0.1303753E-16 Laplacian 0.7436246E+00 (-1/4)Del**2(Rho)) -0.1859061E+00 Diamond 0.2148314E+01 Metallicity 0.6325045E+01 Ellipticity 0.5656916E-01 Gb(Abramov) 0.3199149E+00 Vb(Abramov) -0.4539236E+00 Hb(Abramov) -0.1340087E+00 Ex_ueg -0.8623728E-01 Ec_ueg -0.1170116E-01 Delta_ex -0.8595034E-01 Delta_ec 0.1778722E-01 Delta_et -0.2454669E+00 Pxc 0.7369980E+01 Qxc -0.4832140E+01 3,-1 89 3 -1 2.248075 -0.745300 3.004736 Rho 0.9590373E-01 |GRAD(Rho)| 0.4950352E-14 GRAD(Rho)x 0.3043640E-14 GRAD(Rho)y 0.3043515E-14 GRAD(Rho)z -0.2445252E-14 Laplacian 0.3849389E+00 (-1/4)Del**2(Rho)) -0.9623472E-01 Diamond 0.4585306E+00 Metallicity 0.3597056E+01 Ellipticity 0.2507827E-01 Gb(Abramov) 0.1218501E+00 Vb(Abramov) -0.1474655E+00 Hb(Abramov) -0.2561538E-01 Ex_ueg -0.3242145E-01 Ec_ueg -0.5077590E-02 Delta_ex -0.3721116E-01 Delta_ec 0.1094066E-01 Delta_et -0.1348895E+00 Pxc 0.6385204E+01 Qxc -0.3401180E+01 3,-1 90 3 -1 0.675531 -1.644866 1.863384 Rho 0.4682928E-01 |GRAD(Rho)| 0.1535841E-15 GRAD(Rho)x 0.3772282E-16 GRAD(Rho)y 0.6996534E-16 GRAD(Rho)z -0.1314150E-15 Laplacian 0.1825960E+00 (-1/4)Del**2(Rho)) -0.4564901E-01 Diamond 0.8197241E-01 Metallicity 0.2296065E+01 Ellipticity 0.5269100E-01 Gb(Abramov) 0.4790152E-01 Vb(Abramov) -0.5015404E-01 Hb(Abramov) -0.2252515E-02 Ex_ueg -0.1246642E-01 Ec_ueg -0.2240372E-02 Delta_ex -0.1465749E-01 Delta_ec 0.5216297E-02 Delta_et -0.5401487E-01 Pxc 0.5564440E+01 Qxc -0.2809941E+01 3,-1 91 3 +1 0.928640 2.196105 -1.482022 Rho 0.2553952E-01 |GRAD(Rho)| 0.1677116E-14 GRAD(Rho)x -0.1136171E-14 GRAD(Rho)y -0.2519007E-15 GRAD(Rho)z -0.1207633E-14 Laplacian 0.9627401E-01 (-1/4)Del**2(Rho)) -0.2406850E-01 Diamond 0.1053871E-01 Metallicity 0.1585351E+01 Ellipticity -0.2108457E+01 Gb(Abramov) 0.2240517E-01 Vb(Abramov) -0.2074184E-01 Hb(Abramov) 0.1663331E-02 Ex_ueg -0.5554804E-02 Ec_ueg -0.1115917E-02 Delta_ex -0.5765646E-02 Delta_ec 0.1176017E-02 Delta_et -0.1053435E-01 Pxc 0.4977795E+01 Qxc -0.4902691E+01 3,+1 92 3 -1 0.608718 2.758320 1.975791 Rho 0.1420884E+00 |GRAD(Rho)| 0.7646049E-15 GRAD(Rho)x -0.2788839E-15 GRAD(Rho)y 0.1205972E-15 GRAD(Rho)z 0.7016414E-15 Laplacian 0.5974410E+00 (-1/4)Del**2(Rho)) -0.1493602E+00 Diamond 0.1144010E+01 Metallicity 0.4462546E+01 Ellipticity 0.1730847E-01 Gb(Abramov) 0.2106613E+00 Vb(Abramov) -0.2719624E+00 Hb(Abramov) -0.6130108E-01 Ex_ueg -0.5475999E-01 Ec_ueg -0.7938999E-02 Delta_ex -0.6341629E-01 Delta_ec 0.1554552E-01 Delta_et -0.2057267E+00 Pxc 0.6897594E+01 Qxc -0.4079394E+01 3,-1 93 3 +1 1.525714 -1.023360 2.200362 Rho 0.2147612E-01 |GRAD(Rho)| 0.8097409E-15 GRAD(Rho)x 0.5154736E-15 GRAD(Rho)y 0.5482041E-15 GRAD(Rho)z -0.2990644E-15 Laplacian 0.7393361E-01 (-1/4)Del**2(Rho)) -0.1848340E-01 Diamond 0.6103374E-02 Metallicity 0.1546552E+01 Ellipticity -0.2081528E+01 Gb(Abramov) 0.1708652E-01 Vb(Abramov) -0.1568965E-01 Hb(Abramov) 0.1396878E-02 Ex_ueg -0.4408860E-02 Ec_ueg -0.9129838E-03 Delta_ex -0.4184580E-02 Delta_ec 0.8408581E-03 Delta_et -0.7285447E-02 Pxc 0.4829067E+01 Qxc -0.4976559E+01 3,+1 94 3 -1 1.873259 -0.530858 1.639922 Rho 0.3484278E-01 |GRAD(Rho)| 0.6820947E-16 GRAD(Rho)x 0.4927191E-16 GRAD(Rho)y 0.2225510E-16 GRAD(Rho)z 0.4158752E-16 Laplacian 0.1301535E+00 (-1/4)Del**2(Rho)) -0.3253838E-01 Diamond 0.3797601E-01 Metallicity 0.1967940E+01 Ellipticity 0.1542530E+00 Gb(Abramov) 0.3236452E-01 Vb(Abramov) -0.3219065E-01 Hb(Abramov) 0.1738627E-03 Ex_ueg -0.8404955E-02 Ec_ueg -0.1596003E-02 Delta_ex -0.9626252E-02 Delta_ec 0.3588335E-02 Delta_et -0.3433972E-01 Pxc 0.5266252E+01 Qxc -0.2682652E+01 3,-1 95 3 -1 1.566326 -1.798066 0.433024 Rho 0.5596879E-01 |GRAD(Rho)| 0.2869905E-15 GRAD(Rho)x -0.1916022E-15 GRAD(Rho)y 0.3697129E-16 GRAD(Rho)z 0.2104407E-15 Laplacian 0.2142255E+00 (-1/4)Del**2(Rho)) -0.5355639E-01 Diamond 0.1272459E+00 Metallicity 0.2634218E+01 Ellipticity 0.1691444E-01 Gb(Abramov) 0.5921746E-01 Vb(Abramov) -0.6487854E-01 Hb(Abramov) -0.5661075E-02 Ex_ueg -0.1581174E-01 Ec_ueg -0.2747369E-02 Delta_ex -0.1816776E-01 Delta_ec 0.6421063E-02 Delta_et -0.6973014E-01 Pxc 0.5755229E+01 Qxc -0.2829400E+01 3,-1 96 3 -1 2.841498 -2.027524 0.724055 Rho 0.5590999E-01 |GRAD(Rho)| 0.9271336E-13 GRAD(Rho)x -0.1652010E-13 GRAD(Rho)y 0.7738471E-13 GRAD(Rho)z 0.4831625E-13 Laplacian 0.2225794E+00 (-1/4)Del**2(Rho)) -0.5564484E-01 Diamond 0.1341899E+00 Metallicity 0.2530914E+01 Ellipticity 0.1967507E-01 Gb(Abramov) 0.6056861E-01 Vb(Abramov) -0.6549238E-01 Hb(Abramov) -0.4923767E-02 Ex_ueg -0.1578959E-01 Ec_ueg -0.2744070E-02 Delta_ex -0.1895180E-01 Delta_ec 0.6815431E-02 Delta_et -0.7404805E-01 Pxc 0.5754079E+01 Qxc -0.2780719E+01 3,-1 97 3 -1 1.843913 0.664218 -1.632889 Rho 0.4704895E-01 |GRAD(Rho)| 0.2143556E-16 GRAD(Rho)x 0.5998264E-17 GRAD(Rho)y -0.2119065E-17 GRAD(Rho)z 0.2046982E-16 Laplacian 0.1835274E+00 (-1/4)Del**2(Rho)) -0.4588185E-01 Diamond 0.8290105E-01 Metallicity 0.2302301E+01 Ellipticity 0.4756538E-01 Gb(Abramov) 0.4819354E-01 Vb(Abramov) -0.5050523E-01 Hb(Abramov) -0.2311689E-02 Ex_ueg -0.1254445E-01 Ec_ueg -0.2252412E-02 Delta_ex -0.1474896E-01 Delta_ec 0.5241408E-02 Delta_et -0.5434081E-01 Pxc 0.5569341E+01 Qxc -0.2813930E+01 3,-1 98 3 -1 1.585594 -3.068798 -0.616356 Rho 0.2345459E+00 |GRAD(Rho)| 0.1525004E-15 GRAD(Rho)x 0.2699663E-16 GRAD(Rho)y 0.1387237E-15 GRAD(Rho)z 0.5730008E-16 Laplacian 0.8821721E+00 (-1/4)Del**2(Rho)) -0.2205430E+00 Diamond 0.3016573E+01 Metallicity 0.6967969E+01 Ellipticity 0.1971298E-01 Gb(Abramov) 0.4031515E+00 Vb(Abramov) -0.5857600E+00 Hb(Abramov) -0.1826085E+00 Ex_ueg -0.1068289E+00 Ec_ueg -0.1406290E-01 Delta_ex -0.1058468E+00 Delta_ec 0.1944131E-01 Delta_et -0.2682981E+00 Pxc 0.7596506E+01 Qxc -0.5444427E+01 3,-1 99 3 -1 1.726490 -3.026559 0.822021 Rho 0.9868224E-01 |GRAD(Rho)| 0.4906713E-16 GRAD(Rho)x 0.4582787E-16 GRAD(Rho)y -0.1607160E-16 GRAD(Rho)z -0.7006657E-17 Laplacian 0.3740099E+00 (-1/4)Del**2(Rho)) -0.9350247E-01 Diamond 0.4630631E+00 Metallicity 0.3882651E+01 Ellipticity 0.2562763E-01 Gb(Abramov) 0.1228412E+00 Vb(Abramov) -0.1521800E+00 Hb(Abramov) -0.2933876E-01 Ex_ueg -0.3367987E-01 Ec_ueg -0.5245296E-02 Delta_ex -0.3642795E-01 Delta_ec 0.1062398E-01 Delta_et -0.1318191E+00 Pxc 0.6420966E+01 Qxc -0.3428841E+01 3,-1 100 3 +1 1.266156 -2.216903 1.090144 Rho 0.3026202E-01 |GRAD(Rho)| 0.2006529E-16 GRAD(Rho)x 0.1775376E-16 GRAD(Rho)y -0.8533620E-17 GRAD(Rho)z -0.3820593E-17 Laplacian 0.1201297E+00 (-1/4)Del**2(Rho)) -0.3003243E-01 Diamond 0.1920859E-01 Metallicity 0.1685748E+01 Ellipticity -0.3278345E+01 Gb(Abramov) 0.2845947E-01 Vb(Abramov) -0.2688651E-01 Hb(Abramov) 0.1572959E-02 Ex_ueg -0.6964913E-02 Ec_ueg -0.1357131E-02 Delta_ex -0.7761162E-02 Delta_ec 0.1853238E-02 Delta_et -0.1714334E-01 Pxc 0.5132087E+01 Qxc -0.4187893E+01 3,+1 101 3 -1 1.892602 3.129789 -0.806051 Rho 0.2065500E+00 |GRAD(Rho)| 0.1743660E-15 GRAD(Rho)x -0.9082904E-16 GRAD(Rho)y -0.1421660E-15 GRAD(Rho)z -0.4407282E-16 Laplacian 0.7850030E+00 (-1/4)Del**2(Rho)) -0.1962508E+00 Diamond 0.2321166E+01 Metallicity 0.6335545E+01 Ellipticity 0.5821179E-01 Gb(Abramov) 0.3380598E+00 Vb(Abramov) -0.4798688E+00 Hb(Abramov) -0.1418090E+00 Ex_ueg -0.9017486E-01 Ec_ueg -0.1215754E-01 Delta_ex -0.9125166E-01 Delta_ec 0.1814412E-01 Delta_et -0.2494712E+00 Pxc 0.7417194E+01 Qxc -0.5029269E+01 3,-1 102 3 -1 1.727330 2.943396 0.678779 Rho 0.1532030E+00 |GRAD(Rho)| 0.2939543E-15 GRAD(Rho)x -0.1013729E-15 GRAD(Rho)y -0.2695936E-16 GRAD(Rho)z -0.2746013E-15 Laplacian 0.6424888E+00 (-1/4)Del**2(Rho)) -0.1606222E+00 Diamond 0.1346206E+01 Metallicity 0.4704638E+01 Ellipticity 0.1682534E-01 Gb(Abramov) 0.2330264E+00 Vb(Abramov) -0.3054305E+00 Hb(Abramov) -0.7240417E-01 Ex_ueg -0.6054449E-01 Ec_ueg -0.8648865E-02 Delta_ex -0.6946104E-01 Delta_ec 0.1640153E-01 Delta_et -0.2194126E+00 Pxc 0.7000282E+01 Qxc -0.4235035E+01 3,-1 103 3 +1 2.200887 -1.475031 0.956167 Rho 0.2507409E-01 |GRAD(Rho)| 0.9555300E-14 GRAD(Rho)x 0.1431634E-14 GRAD(Rho)y -0.7379520E-14 GRAD(Rho)z -0.5898888E-14 Laplacian 0.9447788E-01 (-1/4)Del**2(Rho)) -0.2361947E-01 Diamond 0.1057947E-01 Metallicity 0.1566721E+01 Ellipticity -0.2295007E+01 Gb(Abramov) 0.2191383E-01 Vb(Abramov) -0.2020820E-01 Hb(Abramov) 0.1705636E-02 Ex_ueg -0.5420242E-02 Ec_ueg -0.1092445E-02 Delta_ex -0.5682950E-02 Delta_ec 0.1250226E-02 Delta_et -0.1112510E-01 Pxc 0.4961568E+01 Qxc -0.4545538E+01 3,+1 104 3 -1 3.007305 2.210008 -0.740579 Rho 0.1028047E+00 |GRAD(Rho)| 0.1579963E-12 GRAD(Rho)x -0.7580319E-13 GRAD(Rho)y 0.1062165E-12 GRAD(Rho)z 0.8907738E-13 Laplacian 0.4084407E+00 (-1/4)Del**2(Rho)) -0.1021102E+00 Diamond 0.5306240E+00 Metallicity 0.3806324E+01 Ellipticity 0.1812657E-01 Gb(Abramov) 0.1328508E+00 Vb(Abramov) -0.1635915E+00 Hb(Abramov) -0.3074067E-01 Ex_ueg -0.3556878E-01 Ec_ueg -0.5495261E-02 Delta_ex -0.4015041E-01 Delta_ec 0.1147886E-01 Delta_et -0.1435729E+00 Pxc 0.6472628E+01 Qxc -0.3497770E+01 3,-1 105 3 -1 2.945910 -3.231454 -0.122166 Rho 0.2347893E+00 |GRAD(Rho)| 0.4814634E-15 GRAD(Rho)x -0.2747910E-15 GRAD(Rho)y 0.3459689E-15 GRAD(Rho)z 0.1913176E-15 Laplacian 0.8530682E+00 (-1/4)Del**2(Rho)) -0.2132671E+00 Diamond 0.2949420E+01 Metallicity 0.7218160E+01 Ellipticity 0.2499038E-01 Gb(Abramov) 0.3987440E+00 Vb(Abramov) -0.5842209E+00 Hb(Abramov) -0.1854769E+00 Ex_ueg -0.1069768E+00 Ec_ueg -0.1407965E-01 Delta_ex -0.1025399E+00 Delta_ec 0.1907526E-01 Delta_et -0.2644744E+00 Pxc 0.7597967E+01 Qxc -0.5375546E+01 3,-1 106 3 -1 2.734874 2.005929 0.575546 Rho 0.1127963E+00 |GRAD(Rho)| 0.1473969E-12 GRAD(Rho)x -0.6640558E-13 GRAD(Rho)y 0.1210177E-12 GRAD(Rho)z -0.5168052E-13 Laplacian 0.4825421E+00 (-1/4)Del**2(Rho)) -0.1206355E+00 Diamond 0.6999750E+00 Metallicity 0.3760419E+01 Ellipticity 0.3209919E-01 Gb(Abramov) 0.1560304E+00 Vb(Abramov) -0.1914252E+00 Hb(Abramov) -0.3539485E-01 Ex_ueg -0.4025115E-01 Ec_ueg -0.6106524E-02 Delta_ex -0.4846211E-01 Delta_ec 0.1325537E-01 Delta_et -0.1687231E+00 Pxc 0.6591501E+01 Qxc -0.3656037E+01 3,-1 107 3 -1 1.998465 0.551448 2.735969 Rho 0.1008332E+00 |GRAD(Rho)| 0.1872937E-15 GRAD(Rho)x 0.1048220E-15 GRAD(Rho)y -0.2571253E-16 GRAD(Rho)z -0.1530690E-15 Laplacian 0.4252418E+00 (-1/4)Del**2(Rho)) -0.1063105E+00 Diamond 0.5399390E+00 Metallicity 0.3539834E+01 Ellipticity 0.3853877E-01 Gb(Abramov) 0.1335939E+00 Vb(Abramov) -0.1608773E+00 Hb(Abramov) -0.2728340E-01 Ex_ueg -0.3466221E-01 Ec_ueg -0.5375550E-02 Delta_ex -0.4161817E-01 Delta_ec 0.1200938E-01 Delta_et -0.1496410E+00 Pxc 0.6448124E+01 Qxc -0.3465471E+01 3,-1 108 3 -1 2.721556 -0.465845 -1.814878 Rho 0.1652531E+00 |GRAD(Rho)| 0.2590448E-14 GRAD(Rho)x -0.8674735E-15 GRAD(Rho)y -0.1709489E-14 GRAD(Rho)z -0.1742286E-14 Laplacian 0.7028625E+00 (-1/4)Del**2(Rho)) -0.1757156E+00 Diamond 0.1579826E+01 Metallicity 0.4878939E+01 Ellipticity 0.2853472E-01 Gb(Abramov) 0.2600281E+00 Vb(Abramov) -0.3443405E+00 Hb(Abramov) -0.8431242E-01 Ex_ueg -0.6697578E-01 Ec_ueg -0.9426976E-02 Delta_ex -0.7713409E-01 Delta_ec 0.1708733E-01 Delta_et -0.2295232E+00 Pxc 0.7104694E+01 Qxc -0.4514109E+01 3,-1 109 3 -1 3.155198 -0.814193 1.881586 Rho 0.2064236E+00 |GRAD(Rho)| 0.7492273E-15 GRAD(Rho)x -0.2169217E-15 GRAD(Rho)y 0.6840232E-15 GRAD(Rho)z 0.2154039E-15 Laplacian 0.7736953E+00 (-1/4)Del**2(Rho)) -0.1934238E+00 Diamond 0.2295070E+01 Metallicity 0.6421585E+01 Ellipticity 0.5139702E-01 Gb(Abramov) 0.3359638E+00 Vb(Abramov) -0.4785038E+00 Hb(Abramov) -0.1425400E+00 Ex_ueg -0.9010128E-01 Ec_ueg -0.1214904E-01 Delta_ex -0.8998181E-01 Delta_ec 0.1799064E-01 Delta_et -0.2477299E+00 Pxc 0.7416330E+01 Qxc -0.5001590E+01 3,-1 110 3 -1 3.036752 3.485215 0.117627 Rho 0.2516025E+00 |GRAD(Rho)| 0.3037136E-14 GRAD(Rho)x -0.5708324E-15 GRAD(Rho)y 0.2185101E-14 GRAD(Rho)z 0.2030684E-14 Laplacian 0.9048071E+00 (-1/4)Del**2(Rho)) -0.2262018E+00 Diamond 0.3381643E+01 Metallicity 0.7636872E+01 Ellipticity 0.1412523E-01 Gb(Abramov) 0.4387135E+00 Vb(Abramov) -0.6512253E+00 Hb(Abramov) -0.2125118E+00 Ex_ueg -0.1173109E+00 Ec_ueg -0.1524485E-01 Delta_ex -0.1106514E+00 Delta_ec 0.1965735E-01 Delta_et -0.2724108E+00 Pxc 0.7695119E+01 Qxc -0.5629006E+01 3,-1 111 3 -1 3.514809 0.131977 3.009197 Rho 0.2502724E+00 |GRAD(Rho)| 0.1432511E-11 GRAD(Rho)x -0.1036944E-11 GRAD(Rho)y -0.2827599E-12 GRAD(Rho)z -0.9470385E-12 Laplacian 0.8984921E+00 (-1/4)Del**2(Rho)) -0.2246230E+00 Diamond 0.3337681E+01 Metallicity 0.7622905E+01 Ellipticity 0.1027750E-01 Gb(Abramov) 0.4351287E+00 Vb(Abramov) -0.6456344E+00 Hb(Abramov) -0.2105057E+00 Ex_ueg -0.1164847E+00 Ec_ueg -0.1515210E-01 Delta_ex -0.1097313E+00 Delta_ec 0.1956062E-01 Delta_et -0.2710830E+00 Pxc 0.7687694E+01 Qxc -0.5609806E+01 3,-1 112 3 -1 3.487717 0.157802 -2.969879 Rho 0.2511936E+00 |GRAD(Rho)| 0.8931711E-10 GRAD(Rho)x 0.6289743E-10 GRAD(Rho)y -0.2298025E-10 GRAD(Rho)z -0.5910471E-10 Laplacian 0.9259999E+00 (-1/4)Del**2(Rho)) -0.2315000E+00 Diamond 0.3430815E+01 Metallicity 0.7441891E+01 Ellipticity 0.6886789E-02 Gb(Abramov) 0.4414662E+00 Vb(Abramov) -0.6514325E+00 Hb(Abramov) -0.2099663E+00 Ex_ueg -0.1170568E+00 Ec_ueg -0.1521633E-01 Delta_ex -0.1130782E+00 Delta_ec 0.1991968E-01 Delta_et -0.2750614E+00 Pxc 0.7692841E+01 Qxc -0.5676707E+01 3,-1 113 3 -1 2.930267 0.674841 1.718601 Rho 0.1741582E+00 |GRAD(Rho)| 0.7441789E-14 GRAD(Rho)x -0.1620577E-15 GRAD(Rho)y -0.5484111E-14 GRAD(Rho)z 0.5027771E-14 Laplacian 0.7268090E+00 (-1/4)Del**2(Rho)) -0.1817023E+00 Diamond 0.1758422E+01 Metallicity 0.5149511E+01 Ellipticity 0.1964520E-01 Gb(Abramov) 0.2770811E+00 Vb(Abramov) -0.3724600E+00 Hb(Abramov) -0.9537888E-01 Ex_ueg -0.7183072E-01 Ec_ueg -0.1000753E-01 Delta_ex -0.8096921E-01 Delta_ec 0.1769901E-01 Delta_et -0.2399162E+00 Pxc 0.7177670E+01 Qxc -0.4574787E+01 3,-1 114 3 -1 3.217628 1.090071 -1.811285 Rho 0.1929737E+00 |GRAD(Rho)| 0.2005518E-08 GRAD(Rho)x -0.8099428E-09 GRAD(Rho)y -0.1467439E-08 GRAD(Rho)z -0.1101234E-08 Laplacian 0.7247209E+00 (-1/4)Del**2(Rho)) -0.1811802E+00 Diamond 0.2006817E+01 Metallicity 0.6127350E+01 Ellipticity 0.5683449E-01 Gb(Abramov) 0.3058126E+00 Vb(Abramov) -0.4304450E+00 Hb(Abramov) -0.1246324E+00 Ex_ueg -0.8235993E-01 Ec_ueg -0.1124920E-01 Delta_ex -0.8302194E-01 Delta_ec 0.1747313E-01 Delta_et -0.2402897E+00 Pxc 0.7321404E+01 Qxc -0.4751407E+01 3,-1 115 3 -1 2.146289 0.849090 -2.899126 Rho 0.1786456E+00 |GRAD(Rho)| 0.1226139E-12 GRAD(Rho)x 0.8931099E-13 GRAD(Rho)y -0.5516011E-13 GRAD(Rho)z 0.6336473E-13 Laplacian 0.6809624E+00 (-1/4)Del**2(Rho)) -0.1702406E+00 Diamond 0.1711794E+01 Metallicity 0.5734258E+01 Ellipticity 0.6347448E-01 Gb(Abramov) 0.2761943E+00 Vb(Abramov) -0.3821480E+00 Hb(Abramov) -0.1059537E+00 Ex_ueg -0.7430901E-01 Ec_ueg -0.1030182E-01 Delta_ex -0.7645202E-01 Delta_ec 0.1665815E-01 Delta_et -0.2269797E+00 Pxc 0.7213192E+01 Qxc -0.4589467E+01 3,-1 116 3 +1 1.081090 1.242387 -2.198068 Rho 0.3036213E-01 |GRAD(Rho)| 0.3298139E-14 GRAD(Rho)x 0.1685763E-15 GRAD(Rho)y 0.1172157E-14 GRAD(Rho)z -0.3078206E-14 Laplacian 0.1203536E+00 (-1/4)Del**2(Rho)) -0.3008840E-01 Diamond 0.1962645E-01 Metallicity 0.1691899E+01 Ellipticity -0.3558527E+01 Gb(Abramov) 0.2854336E-01 Vb(Abramov) -0.2699831E-01 Hb(Abramov) 0.1545047E-02 Ex_ueg -0.6995648E-02 Ec_ueg -0.1362301E-02 Delta_ex -0.7807310E-02 Delta_ec 0.1900697E-02 Delta_et -0.1759169E-01 Pxc 0.5135170E+01 Qxc -0.4107604E+01 3,+1 117 3 -1 -3.025333 3.429527 0.169444 Rho 0.2523701E+00 |GRAD(Rho)| 0.8191299E-14 GRAD(Rho)x 0.7437627E-15 GRAD(Rho)y 0.6949953E-14 GRAD(Rho)z -0.4271106E-14 Laplacian 0.9285482E+00 (-1/4)Del**2(Rho)) -0.2321371E+00 Diamond 0.3459710E+01 Metallicity 0.7479489E+01 Ellipticity 0.7244295E-02 Gb(Abramov) 0.4441358E+00 Vb(Abramov) -0.6561345E+00 Hb(Abramov) -0.2119987E+00 Ex_ueg -0.1177883E+00 Ec_ueg -0.1529841E-01 Delta_ex -0.1135291E+00 Delta_ec 0.1994634E-01 Delta_et -0.2754500E+00 Pxc 0.7699383E+01 Qxc -0.5691725E+01 3,-1 118 3 -1 -1.979650 0.769168 2.894109 Rho 0.1336082E+00 |GRAD(Rho)| 0.1232774E-15 GRAD(Rho)x -0.9229271E-16 GRAD(Rho)y -0.8141003E-16 GRAD(Rho)z 0.7196392E-17 Laplacian 0.5387526E+00 (-1/4)Del**2(Rho)) -0.1346881E+00 Diamond 0.9548670E+00 Metallicity 0.4466279E+01 Ellipticity 0.4367151E-01 Gb(Abramov) 0.1900512E+00 Vb(Abramov) -0.2454143E+00 Hb(Abramov) -0.5536308E-01 Ex_ueg -0.5044630E-01 Ec_ueg -0.7402613E-02 Delta_ex -0.5630224E-01 Delta_ec 0.1416072E-01 Delta_et -0.1854826E+00 Pxc 0.6814661E+01 Qxc -0.3975945E+01 3,-1 119 3 -1 -0.654890 1.568472 -3.040567 Rho 0.2347847E+00 |GRAD(Rho)| 0.3050080E-15 GRAD(Rho)x -0.4537386E-16 GRAD(Rho)y -0.2940898E-15 GRAD(Rho)z 0.6694948E-16 Laplacian 0.8813732E+00 (-1/4)Del**2(Rho)) -0.2203433E+00 Diamond 0.3019693E+01 Metallicity 0.6986124E+01 Ellipticity 0.1934989E-01 Gb(Abramov) 0.4034532E+00 Vb(Abramov) -0.5865630E+00 Hb(Abramov) -0.1831098E+00 Ex_ueg -0.1069740E+00 Ec_ueg -0.1407934E-01 Delta_ex -0.1057908E+00 Delta_ec 0.1943899E-01 Delta_et -0.2683675E+00 Pxc 0.7597939E+01 Qxc -0.5442197E+01 3,-1 120 3 -1 -0.422437 -1.778301 2.804007 Rho 0.1529084E+00 |GRAD(Rho)| 0.2161932E-14 GRAD(Rho)x 0.1126134E-14 GRAD(Rho)y -0.1615000E-14 GRAD(Rho)z 0.8930556E-15 Laplacian 0.6572233E+00 (-1/4)Del**2(Rho)) -0.1643058E+00 Diamond 0.1355686E+01 Metallicity 0.4584437E+01 Ellipticity 0.2215721E-01 Gb(Abramov) 0.2350788E+00 Vb(Abramov) -0.3058518E+00 Hb(Abramov) -0.7077301E-01 Ex_ueg -0.6038935E-01 Ec_ueg -0.8629956E-02 Delta_ex -0.7084355E-01 Delta_ec 0.1646994E-01 Delta_et -0.2195287E+00 Pxc 0.6997643E+01 Qxc -0.4301385E+01 3,-1 121 3 -1 0.688038 1.701065 2.898271 Rho 0.1860740E+00 |GRAD(Rho)| 0.8040717E-11 GRAD(Rho)x 0.5461467E-11 GRAD(Rho)y -0.5760683E-11 GRAD(Rho)z 0.1280639E-11 Laplacian 0.7767405E+00 (-1/4)Del**2(Rho)) -0.1941851E+00 Diamond 0.2021486E+01 Metallicity 0.5380383E+01 Ellipticity 0.2787241E-01 Gb(Abramov) 0.3035885E+00 Vb(Abramov) -0.4129918E+00 Hb(Abramov) -0.1094033E+00 Ex_ueg -0.7845715E-01 Ec_ueg -0.1079153E-01 Delta_ex -0.8788729E-01 Delta_ec 0.1841150E-01 Delta_et -0.2507481E+00 Pxc 0.7270254E+01 Qxc -0.4773499E+01 3,-1 122 3 -1 1.648886 1.864220 -0.515868 Rho 0.3664140E-01 |GRAD(Rho)| 0.2787870E-16 GRAD(Rho)x 0.1906195E-16 GRAD(Rho)y 0.6091014E-17 GRAD(Rho)z 0.1941040E-16 Laplacian 0.1391125E+00 (-1/4)Del**2(Rho)) -0.3477813E-01 Diamond 0.4362455E-01 Metallicity 0.2002321E+01 Ellipticity 0.1525579E+00 Gb(Abramov) 0.3479158E-01 Vb(Abramov) -0.3480503E-01 Hb(Abramov) -0.1345247E-04 Ex_ueg -0.8988373E-02 Ec_ueg -0.1690998E-02 Delta_ex -0.1042919E-01 Delta_ec 0.3852244E-02 Delta_et -0.3736757E-01 Pxc 0.5315424E+01 Qxc -0.2707303E+01 3,-1 123 3 -1 2.433879 -1.890608 -0.741126 Rho 0.1119472E+00 |GRAD(Rho)| 0.3568969E-15 GRAD(Rho)x 0.9124239E-17 GRAD(Rho)y 0.3025669E-15 GRAD(Rho)z -0.1890645E-15 Laplacian 0.4765033E+00 (-1/4)Del**2(Rho)) -0.1191258E+00 Diamond 0.6850768E+00 Metallicity 0.3760414E+01 Ellipticity 0.3053000E-01 Gb(Abramov) 0.1540776E+00 Vb(Abramov) -0.1890294E+00 Hb(Abramov) -0.3495180E-01 Ex_ueg -0.3984763E-01 Ec_ueg -0.6054284E-02 Delta_ex -0.4777221E-01 Delta_ec 0.1311519E-01 Delta_et -0.1667096E+00 Pxc 0.6581724E+01 Qxc -0.3642510E+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 90 120 88 79 78 105 70 119 68 82 87 67 77 86 121 92 66 69 95 123 98 96 99 110 122 106 102 104 101 117 47 57 56 58 53 52 49 48 118 51 94 111 113 107 109 89 97 108 112 114 115 83 43 63 81 71 85 74 44 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 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 42 2.405918 1.898477 1.811515 1.851184 1.723848 1.725765 2.315849 1.724596 2.002267 1.725572 2.058325 2.323803 2.526992 1.720777 1.827761 1.932269 1.927327 2.102628 2.318726 1.997034 1.724934 2.306787 2.068241 1.726201 2.511071 2.022594 1.900544 2.068198 1.802180 1.724281 2.402268 1.865518 1.879828 1.811974 2.309618 1.909368 1.952546 2.010510 1.969647 1.715124 2.536393 1.728256 1.851944 2.067734 1.802665 2.095183 2.406146 1.869074 1.725953 1.824290 1.855657 1.759669 3.035224 3.101548 3.102004 1.636187 1.758378 1.760400 0.979727 2.408043 1.898656 1.811855 1.851698 1.723863 1.725806 2.317219 1.724621 2.002648 1.725615 2.059354 2.324451 2.528199 1.720784 1.828188 1.932607 1.927970 2.103676 2.320047 1.997357 1.724965 2.307497 2.069259 1.726213 2.512434 2.022836 1.900986 2.069052 1.802578 1.724295 2.404108 1.865698 1.880359 1.812297 2.311108 1.910382 1.952764 2.011422 1.970402 1.715142 2.537632 1.728272 1.852291 2.067993 1.803033 2.096101 2.407962 1.869221 1.725966 1.824703 1.856151 1.759716 3.050633 3.150981 3.151218 1.636199 1.758422 1.760461 0.979965 28 27 25 24 23 22 30 23 26 23 25 30 33 22 24 26 27 29 28 25 23 28 26 22 29 25 25 25 23 22 30 25 26 26 29 26 26 26 26 23 29 24 22 25 23 27 27 23 23 25 23 24 33 35 35 22 24 25 22 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 W O Mo W Mo 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 As O O O O O H 2.5387 -0.6668 2.2579 2.5280 2.2625 2.4834 2.5516 -0.7389 -0.7311 2.5609 2.4742 2.5353 -1.0933 -0.8143 -1.0973 -1.1127 -0.6987 -0.9776 -0.7469 -0.9611 -0.7216 -0.9333 -0.6366 -0.9919 -0.9734 -0.6663 -0.9624 -0.6373 -0.8976 -0.7362 -0.9253 -0.9482 -0.9120 -0.9323 -0.9602 2.1256 -0.6971 -0.9113 -0.9275 -0.8894 -0.7282 0.3089 2.0732 1.9832 2.0159 2.0864 2.0132 2.0963 2.0671 1.9741 1.9761 2.0988 2.0969 2.0708 1.9304 1.9719 1.9305 1.9263 1.8849 1.9317 1.9732 1.9355 1.9779 1.9411 1.9835 1.9286 1.9323 1.9835 1.9337 1.9834 1.9577 1.9758 1.9545 1.9490 1.9570 1.9499 1.9474 0.8882 1.9799 1.9573 1.9499 1.9582 1.9770 0.5899 6.0841 4.6491 6.0741 6.0787 6.0726 6.0843 6.0760 4.7267 4.7161 6.0946 6.0839 6.0862 5.1299 4.8059 5.1330 5.1532 4.7806 5.0190 4.7359 4.9945 4.7045 4.9594 4.6174 5.0352 5.0141 4.6483 4.9965 4.6183 4.9077 4.7218 4.9324 4.9641 4.9159 4.9492 4.9803 1.4162 4.6764 4.9156 4.9442 4.8993 4.7122 0.1012 3.2767 0.0344 3.6520 3.2783 3.6517 3.3076 3.2778 0.0382 0.0389 3.2167 3.3169 3.2801 0.0331 0.0365 0.0337 0.0332 0.0333 0.0269 0.0378 0.0311 0.0392 0.0328 0.0357 0.0281 0.0270 0.0345 0.0321 0.0356 0.0321 0.0386 0.0384 0.0351 0.0391 0.0333 0.0325 10.5700 0.0408 0.0384 0.0334 0.0320 0.0390 0.0000 14.0273 0.0000 0.0000 14.0286 0.0000 14.0284 14.0275 0.0000 0.0000 14.0290 14.0282 14.0275 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 W O Mo W Mo 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 As O O O O O H 2.479362 -0.938315 3.128424 2.511478 3.129649 2.502338 2.480077 -0.763810 -0.753573 2.547550 2.488921 2.475187 -1.154267 -0.947306 -1.155497 -1.109410 -0.538311 -1.072528 -0.773283 -0.944485 -0.741823 -0.919340 -0.924885 -0.955170 -1.066245 -0.937797 -0.939505 -0.925514 -0.956081 -0.758645 -0.885084 -0.905125 -0.874075 -1.001546 -0.920289 2.262885 -0.710339 -0.875328 -0.995844 -0.946633 -0.749335 0.133516 1.957129 -0.698991 2.336225 1.950386 2.336725 1.947890 1.963141 -0.638054 -0.619674 1.964292 1.940563 1.960925 -0.866094 -0.792368 -0.869146 -0.800650 -0.725514 -0.822971 -0.646133 -0.711786 -0.615541 -0.699233 -0.693607 -0.697002 -0.820338 -0.698430 -0.699491 -0.695159 -0.808388 -0.621181 -0.721171 -0.722799 -0.715762 -0.812473 -0.731755 1.699147 -0.580780 -0.720507 -0.809697 -0.803600 -0.614404 0.416278 2.068310 -0.687449 2.423492 2.033614 2.424114 2.030674 2.075288 -0.610746 -0.615322 2.101064 2.019501 2.062599 -0.888042 -0.763722 -0.887921 -0.853174 -0.717796 -0.924985 -0.619990 -0.793346 -0.584692 -0.768977 -0.699690 -0.819021 -0.923474 -0.686672 -0.781079 -0.702690 -0.846770 -0.612423 -0.746240 -0.776786 -0.738319 -0.867545 -0.794312 1.691973 -0.578305 -0.740901 -0.863316 -0.840154 -0.605787 0.409019 -14.12024331 -7.85843938 -2.28235479 16.32009449 13.26789837 16.83181131 -7.51789995 -8.93656499 6.55735327 -4.33133338 -301.6696 319.9227 -73.3147 -288.3170 -5.8477 -349.2263 Jun10-2024 15:28:09 Nodes: 1 Procs: 1 Jun10-2024 15:28:12 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:16 Nodes: 1 Procs: 1 Jun10-2024 15:28:19 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun10-2024 15:28:25 Nodes: 1 Procs: 1 Jun10-2024 15:28:37 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Jun10-2024 15:28:44 Nodes: 1 Procs: 1 Jun10-2024 15:28:48 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun10-2024 15:28:55 Nodes: 1 Procs: 1 Jun10-2024 15:29:02 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun10-2024 15:29:30 Nodes: 1 Procs: 5 *** (NO TITLE) *** -2 -12.17139459 -12.59535535 -12.39217488 -12.75522219 -12.79375333 -12.80695327 -12.81212667 -12.82166287 -12.82511828 -12.82793010 -12.82891918 -12.83039399 -12.83088035 -12.83160805 -12.83199388 -12.83247062 -12.83270828 -12.83306630 -12.83322633 -12.83334088 -12.83338964 -12.83352799 -12.83356454 -12.83363955 -12.83368649 -12.83372649 -12.83376610 -12.83380783 -12.83383027 GEOMETRY CONVERGED