ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:09 Arsenic (TZP, 3p frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.47 0.07 2.85 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 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:17 Arsenic (TZP, 3p frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.59 0.05 1.96 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 15:28:17 Nodes: 1 Procs: 1 Jun10-2024 15:28:21 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:29 Arsenic (TZP, 3p frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 2.67 0.08 3.09 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 15:28:17 Nodes: 1 Procs: 1 Jun10-2024 15:28:21 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Jun10-2024 15:28:29 Nodes: 1 Procs: 1 Jun10-2024 15:28:35 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:43 Arsenic (TZP, 3p frozen) c5-27 c5-27 c5-27 c5-27 c5-27 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 15:28:17 Nodes: 1 Procs: 1 Jun10-2024 15:28:21 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Jun10-2024 15:28:29 Nodes: 1 Procs: 1 Jun10-2024 15:28:35 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun10-2024 15:28:43 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 15:29:06 Arsenic (TZP, 3p frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP 1873.8629999999978 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1855.723048 1285.543947 284.560911 522.674887 332.406566 103.370459 145.430868 2.838292 1.618876 2.742108 1.547987 0.243847 0.132211 1.638779 0.945359 3.823772 10.831498 10.907754 5.294257 2.655089 2.521776 20.334562 1.782953 10.809330 8.155927 10.421825 11.889653 8.060192 1.630051 0.738826 6.442905 0.865681 11.794136 5.960646 3.717086 5.289918 1.525475 7.774922 11.046520 9.145488 16.870030 32.938470 7.486713 2.862162 12.574557 16.044744 15.742421 10.507142 8.505701 8.371798 20.754889 21.391168 57.717830 43.073354 6.718119 66.423478 39.256738 78.979995 25.600648 152.742662 91.759660 10.911874 10.495906 174.597248 237.141301 185.766928 136.712592 273.682323 142.041390 56.845458 38.721484 29.893632 73.711721 42.257942 74.374154 28.995248 37.338443 48.678981 48.278398 79.414203 116.543298 188.749436 220.771798 13.206804 153.728709 170.651720 47.605918 36.428159 12.582376 50.880456 324.059037 186.441484 249.089421 60.151691 74.194776 25.107971 309.713546 133.678503 76.079841 1422.546323 1494.265928 579.210571 160.939056 4195.826401 4195.883357 3029.932345 894.611360 1186.739516 360.853551 186.170413 233.802891 359.231130 326.723100 359.663894 242.656062 402.770500 195.146104 435.587930 304.604623 67.720713 124.550967 79.299187 24.865142 35.018544 1.000000 298.150000 47251.7090 52555.7623 69557.6950 1 NOSYM 298.15 48.467 40.376 193.422 282.264 0.889 0.889 95.474 97.251 2.981 2.981 170.359 176.320 1873.8629999999978 AuxInfo=1/0/N:36,13,14,15,16;1;4;11;5;2;8;9;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;37;38;39;40;41;6;7;12;3;10/E:(2,3,4,5);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:1.4,2-1,3.1,4-1,5-1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:41nMoO1WMoMoWWO1O1WMoWOO1OOO1OO1OO1OO1OOO1OO1O1O1OOOOOAs4O1OOOO1/rB:;;;s2;;;s6;s7;;;;s5;;s3;s10;s10;s5s12;s11;s6s11;s4;s4s11;s3;s1s10;s3s7;s3;s4s6;s5;s11;s12;s6s12;s7s10;s1s11;s3s12;s4s10;s13s14s15s16;s10;s4s7;s1s5;s3s6;s1;/rC:-.853,-3.5754,.5154;3.6574,-3.5667,-.157;1.0078,3.3044,-.2589;-2.1523,.2393,3.0081;2.3118,-2.4986,-.3609;1.2981,1.7248,2.9832;-2.6642,2.5104,.499;1.7653,2.304,4.5458;-3.6048,3.9454,.2838;-3.3361,-.7558,-.2979;.8822,-2.0106,3.0142;3.4941,1.0644,.483;.4733,-1.5155,.5274;.0712,-.0425,-1.8974;1.0964,1.1501,.5202;-1.5254,.3826,.4726;-3.0048,-.7838,-2.0052;3.1114,-.7082,.0122;1.1012,-2.6913,4.5825;1.5017,-.2697,3.1893;-2.8876,.3798,4.5601;-1.0021,-1.1772,3.1819;.8329,2.9886,-1.9619;-2.2005,-2.3281,.1064;-.9269,3.1054,.1119;1.2506,5.0266,-.1885;-.5148,1.4454,3.1637;2.2059,-2.2907,-2.0694;2.1677,-2.7481,2.0103;5.2107,1.142,.295;3.2448,1.351,2.2562;-3.7583,1.2226,-.3069;-.4399,-3.5217,2.2731;2.9459,2.6659,-.2914;-3.4339,-.4838,1.9497;.0242,-.0112,-.2592;-4.9469,-1.4094,-.1858;-2.8216,2.1558,2.2562;.7856,-3.8633,-.3301;1.2842,3.2293,1.9478;-1.6516,-5.086,.309;/R:/0/N:36,1,5,11,4,14,41,2,28,19,29,21,30,9,8,17,37,23,26,13,16,15,39,33,24,22,18,38,20,27,35,31,34,32,25,40,12,7,6,10,3/E:(8,9)(10,11)(16,17)(18,19)/CRV:1.4,6.1,7.1,8.1,9.1,10.1,11.1,12.1,13.1,14.1,15.1,16.1,17.1,18.1,19.1 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 -7.319 -7.297 -7.222 -7.156 -7.029 -7.008 -6.905 -6.899 -6.659 -6.610 -4.185 -4.028 -3.788 -3.723 -3.530 -3.385 -3.340 -3.212 -3.164 -3.040 A A A A A A A A A A A A A A A A A A A A 0.00000000060418 0.00045229800301 0.00025444444154 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 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 74 74 74 74 74 33 -0.852952 -3.575449 0.515357 -2.152252 0.239345 3.008130 2.311804 -2.498600 -0.360948 0.882196 -2.010551 3.014155 3.657377 -3.566674 -0.156968 1.765333 2.303968 4.545838 -3.604779 3.945443 0.283815 0.473324 -1.515490 0.527427 0.071250 -0.042531 -1.897371 1.096413 1.150066 0.520178 -1.525373 0.382605 0.472616 -3.004815 -0.783780 -2.005151 3.111397 -0.708206 0.012178 1.101175 -2.691250 4.582523 1.501739 -0.269728 3.189252 -2.887618 0.379793 4.560125 -1.002133 -1.177159 3.181933 0.832891 2.988581 -1.961865 -2.200500 -2.328106 0.106399 -0.926868 3.105389 0.111904 1.250637 5.026555 -0.188527 -0.514754 1.445421 3.163706 2.205946 -2.290722 -2.069382 2.167688 -2.748071 2.010314 5.210693 1.141970 0.295031 3.244795 1.351046 2.256198 -3.758266 1.222616 -0.306861 -0.439865 -3.521725 2.273056 2.945900 2.665864 -0.291374 -3.433889 -0.483796 1.949693 -4.946902 -1.409446 -0.185836 -2.821567 2.155849 2.256165 0.785562 -3.863336 -0.330090 1.284221 3.229255 1.947749 -1.651562 -5.086019 0.308976 1.007820 3.304421 -0.258943 1.298107 1.724805 2.983163 -2.664152 2.510400 0.498990 -3.336081 -0.755796 -0.297898 3.494104 1.064388 0.482992 0.024153 -0.011242 -0.259248 1 3 -3 -0.852952 -3.575449 0.515357 Rho 0.1240651E+06 3,-3 2 3 -3 -2.152252 0.239345 3.008130 Rho 0.1240647E+06 3,-3 3 3 -3 2.311804 -2.498600 -0.360948 Rho 0.1240644E+06 3,-3 4 3 -3 0.882196 -2.010551 3.014155 Rho 0.1240647E+06 3,-3 5 3 -3 3.657377 -3.566674 -0.156968 Rho 0.3195002E+03 3,-3 6 3 -3 1.765333 2.303968 4.545838 Rho 0.3193670E+03 3,-3 7 3 -3 -3.604779 3.945443 0.283815 Rho 0.3193803E+03 3,-3 8 3 -3 0.473324 -1.515490 0.527427 Rho 0.3190479E+03 3,-3 9 3 -3 0.071250 -0.042531 -1.897371 Rho 0.3193831E+03 3,-3 10 3 -3 1.096413 1.150066 0.520178 Rho 0.3190061E+03 3,-3 11 3 -3 -1.525373 0.382605 0.472616 Rho 0.3190155E+03 3,-3 12 3 -3 -3.004815 -0.783780 -2.005151 Rho 0.3193681E+03 3,-3 13 3 -3 3.111397 -0.708206 0.012178 Rho 0.3188322E+03 3,-3 14 3 -3 1.101175 -2.691250 4.582523 Rho 0.3195000E+03 3,-3 15 3 -3 1.501739 -0.269728 3.189252 Rho 0.3189632E+03 3,-3 16 3 -3 -2.887618 0.379793 4.560125 Rho 0.3194984E+03 3,-3 17 3 -3 -1.002133 -1.177159 3.181933 Rho 0.3190486E+03 3,-3 18 3 -3 0.832891 2.988581 -1.961865 Rho 0.3193649E+03 3,-3 19 3 -3 -2.200500 -2.328106 0.106399 Rho 0.3188482E+03 3,-3 20 3 -3 -0.926868 3.105389 0.111904 Rho 0.3187676E+03 3,-3 21 3 -3 1.250637 5.026555 -0.188527 Rho 0.3193365E+03 3,-3 22 3 -3 -0.514754 1.445421 3.163706 Rho 0.3189374E+03 3,-3 23 3 -3 2.205946 -2.290722 -2.069382 Rho 0.3195381E+03 3,-3 24 3 -3 2.167688 -2.748071 2.010314 Rho 0.3192887E+03 3,-3 25 3 -3 5.210693 1.141970 0.295031 Rho 0.3193845E+03 3,-3 26 3 -3 3.244795 1.351046 2.256198 Rho 0.3190649E+03 3,-3 27 3 -3 -3.758266 1.222616 -0.306861 Rho 0.3189653E+03 3,-3 28 3 -3 -0.439865 -3.521725 2.273056 Rho 0.3191994E+03 3,-3 29 3 -3 2.945900 2.665864 -0.291374 Rho 0.3189784E+03 3,-3 30 3 -3 -3.433889 -0.483796 1.949693 Rho 0.3191966E+03 3,-3 31 3 -3 -4.946902 -1.409446 -0.185836 Rho 0.3193359E+03 3,-3 32 3 -3 -2.821567 2.155849 2.256165 Rho 0.3191231E+03 3,-3 33 3 -3 0.785562 -3.863336 -0.330090 Rho 0.3191036E+03 3,-3 34 3 -3 1.284221 3.229255 1.947749 Rho 0.3190677E+03 3,-3 35 3 -3 -1.651562 -5.086019 0.308976 Rho 0.3195206E+03 3,-3 36 3 -3 1.007820 3.304421 -0.258943 Rho 0.4361414E+07 3,-3 37 3 -3 1.298107 1.724805 2.983163 Rho 0.4361414E+07 3,-3 38 3 -3 -2.664152 2.510400 0.498990 Rho 0.4361415E+07 3,-3 39 3 -3 -3.336081 -0.755796 -0.297898 Rho 0.4361414E+07 3,-3 40 3 -3 3.494104 1.064388 0.482992 Rho 0.4361415E+07 3,-3 41 3 -3 0.024153 -0.011242 -0.259248 Rho 0.4276111E+05 3,-3 42 3 +1 -1.518334 -0.395347 -1.478805 Rho 0.6993177E-02 |GRAD(Rho)| 0.4449646E-16 GRAD(Rho)x 0.9870701E-17 GRAD(Rho)y 0.1372697E-16 GRAD(Rho)z 0.4115914E-16 Laplacian 0.2450194E-01 (-1/4)Del**2(Rho)) -0.6125484E-02 Diamond 0.7949717E-03 Metallicity 0.7192341E+00 Ellipticity -0.5233613E+01 Gb(Abramov) 0.4817932E-02 Vb(Abramov) -0.3510380E-02 Hb(Abramov) 0.1307552E-02 Ex_ueg -0.9876834E-03 Ec_ueg -0.2336706E-03 Delta_ex -0.1240952E-02 Delta_ec 0.6628989E-03 Delta_et -0.4021959E-02 Pxc 0.4226819E+01 Qxc -0.1872009E+01 3,+1 43 3 -1 -2.726447 -1.581463 -0.079330 Rho 0.1235449E+00 |GRAD(Rho)| 0.1897116E-15 GRAD(Rho)x 0.1028772E-15 GRAD(Rho)y 0.1593913E-15 GRAD(Rho)z 0.1097755E-17 Laplacian 0.5247603E+00 (-1/4)Del**2(Rho)) -0.1311901E+00 Diamond 0.8574754E+00 Metallicity 0.4024329E+01 Ellipticity 0.2408803E-01 Gb(Abramov) 0.1754520E+00 Vb(Abramov) -0.2197140E+00 Hb(Abramov) -0.4426197E-01 Ex_ueg -0.4544486E-01 Ec_ueg -0.6772197E-02 Delta_ex -0.5395870E-01 Delta_ec 0.1430363E-01 Delta_et -0.1853726E+00 Pxc 0.6710504E+01 Qxc -0.3772377E+01 3,-1 44 3 +1 -2.594867 0.883667 0.115580 Rho 0.3205096E-01 |GRAD(Rho)| 0.5679619E-16 GRAD(Rho)x -0.4755311E-16 GRAD(Rho)y 0.2955621E-16 GRAD(Rho)z -0.9536246E-17 Laplacian 0.1317336E+00 (-1/4)Del**2(Rho)) -0.3293341E-01 Diamond 0.2532378E-01 Metallicity 0.1691680E+01 Ellipticity -0.8502512E+01 Gb(Abramov) 0.3124107E-01 Vb(Abramov) -0.2954874E-01 Hb(Abramov) 0.1692335E-02 Ex_ueg -0.7519227E-02 Ec_ueg -0.1449876E-02 Delta_ex -0.8842526E-02 Delta_ec 0.2383116E-02 Delta_et -0.2232000E-01 Pxc 0.5186119E+01 Qxc -0.3710489E+01 3,+1 45 3 -1 -3.538312 0.291247 -0.288124 Rho 0.1164898E+00 |GRAD(Rho)| 0.3232015E-13 GRAD(Rho)x 0.1226039E-13 GRAD(Rho)y -0.2978001E-13 GRAD(Rho)z -0.2725069E-14 Laplacian 0.4476273E+00 (-1/4)Del**2(Rho)) -0.1119068E+00 Diamond 0.6835577E+00 Metallicity 0.4277368E+01 Ellipticity 0.2608283E-01 Gb(Abramov) 0.1543823E+00 Vb(Abramov) -0.1968579E+00 Hb(Abramov) -0.4247551E-01 Ex_ueg -0.4201804E-01 Ec_ueg -0.6334347E-02 Delta_ex -0.4541880E-01 Delta_ec 0.1241913E-01 Delta_et -0.1593437E+00 Pxc 0.6633365E+01 Qxc -0.3657163E+01 3,-1 46 3 +1 1.154394 -1.223290 -1.360248 Rho 0.7372933E-02 |GRAD(Rho)| 0.4503284E-13 GRAD(Rho)x -0.3795829E-13 GRAD(Rho)y -0.4388409E-14 GRAD(Rho)z -0.2382996E-13 Laplacian 0.2539881E-01 (-1/4)Del**2(Rho)) -0.6349702E-02 Diamond 0.7381096E-03 Metallicity 0.7577635E+00 Ellipticity -0.2412764E+01 Gb(Abramov) 0.5035063E-02 Vb(Abramov) -0.3720425E-02 Hb(Abramov) 0.1314639E-02 Ex_ueg -0.1059836E-02 Ec_ueg -0.2504169E-03 Delta_ex -0.1219689E-02 Delta_ec 0.5420378E-03 Delta_et -0.3403907E-02 Pxc 0.4232288E+01 Qxc -0.2250192E+01 3,+1 47 3 -1 -3.173495 3.287086 0.381911 Rho 0.2489362E+00 |GRAD(Rho)| 0.2785085E-13 GRAD(Rho)x 0.1470953E-13 GRAD(Rho)y -0.2335393E-13 GRAD(Rho)z 0.3727406E-14 Laplacian 0.9170507E+00 (-1/4)Del**2(Rho)) -0.2292627E+00 Diamond 0.3364683E+01 Metallicity 0.7402299E+01 Ellipticity 0.3789699E-02 Gb(Abramov) 0.4356869E+00 Vb(Abramov) -0.6421112E+00 Hb(Abramov) -0.2064243E+00 Ex_ueg -0.1156563E+00 Ec_ueg -0.1505903E-01 Delta_ex -0.1117389E+00 Delta_ec 0.1981552E-01 Delta_et -0.2737416E+00 Pxc 0.7680192E+01 Qxc -0.5638961E+01 3,-1 48 3 +1 -2.121601 1.000546 1.584746 Rho 0.1838653E-01 |GRAD(Rho)| 0.9147007E-14 GRAD(Rho)x 0.8290532E-14 GRAD(Rho)y 0.2567699E-14 GRAD(Rho)z 0.2888205E-14 Laplacian 0.6392514E-01 (-1/4)Del**2(Rho)) -0.1598129E-01 Diamond 0.3974578E-02 Metallicity 0.1380726E+01 Ellipticity -0.1741001E+01 Gb(Abramov) 0.1433182E-01 Vb(Abramov) -0.1268236E-01 Hb(Abramov) 0.1649465E-02 Ex_ueg -0.3584137E-02 Ec_ueg -0.7618782E-03 Delta_ex -0.3419359E-02 Delta_ec 0.6449451E-03 Delta_et -0.5455288E-02 Pxc 0.4704344E+01 Qxc -0.5301783E+01 3,+1 49 3 -1 -3.235556 1.809810 0.069745 Rho 0.1709443E+00 |GRAD(Rho)| 0.9243388E-13 GRAD(Rho)x 0.4668905E-13 GRAD(Rho)y 0.6819198E-13 GRAD(Rho)z 0.4140059E-13 Laplacian 0.6573665E+00 (-1/4)Del**2(Rho)) -0.1643416E+00 Diamond 0.1567338E+01 Metallicity 0.5519460E+01 Ellipticity 0.6111241E-01 Gb(Abramov) 0.2607406E+00 Vb(Abramov) -0.3571396E+00 Hb(Abramov) -0.9639896E-01 Ex_ueg -0.7006877E-01 Ec_ueg -0.9797469E-02 Delta_ex -0.7299347E-01 Delta_ec 0.1626651E-01 Delta_et -0.2205402E+00 Pxc 0.7151722E+01 Qxc -0.4487347E+01 3,-1 50 3 +1 -0.010841 -0.012202 3.142320 Rho 0.1130788E-01 |GRAD(Rho)| 0.1273234E-16 GRAD(Rho)x 0.3734242E-17 GRAD(Rho)y -0.1216034E-16 GRAD(Rho)z -0.5423220E-18 Laplacian 0.5499492E-01 (-1/4)Del**2(Rho)) -0.1374873E-01 Diamond 0.2034805E-02 Metallicity 0.7138262E+00 Ellipticity -0.1257773E+01 Gb(Abramov) 0.1080152E-01 Vb(Abramov) -0.7854312E-02 Hb(Abramov) 0.2947210E-02 Ex_ueg -0.1874534E-02 Ec_ueg -0.4277133E-03 Delta_ex -0.2662401E-02 Delta_ec 0.7157820E-03 Delta_et -0.5287992E-02 Pxc 0.4382688E+01 Qxc -0.3719570E+01 3,+1 51 3 -1 -3.367030 -0.605464 0.877061 Rho 0.6458007E-01 |GRAD(Rho)| 0.1080824E-15 GRAD(Rho)x 0.1020421E-16 GRAD(Rho)y -0.3987619E-17 GRAD(Rho)z 0.1075258E-15 Laplacian 0.2540681E+00 (-1/4)Del**2(Rho)) -0.6351702E-01 Diamond 0.1821239E+00 Metallicity 0.2819425E+01 Ellipticity 0.1458565E-01 Gb(Abramov) 0.7219160E-01 Vb(Abramov) -0.8086618E-01 Hb(Abramov) -0.8674577E-02 Ex_ueg -0.1913594E-01 Ec_ueg -0.3235387E-02 Delta_ex -0.2231023E-01 Delta_ec 0.7541412E-02 Delta_et -0.8488786E-01 Pxc 0.5914576E+01 Qxc -0.2958363E+01 3,-1 52 3 -1 -3.156717 -0.769849 -1.221104 Rho 0.2424148E+00 |GRAD(Rho)| 0.2464127E-13 GRAD(Rho)x 0.6930112E-14 GRAD(Rho)y -0.2044391E-13 GRAD(Rho)z -0.1188329E-13 Laplacian 0.9219772E+00 (-1/4)Del**2(Rho)) -0.2304943E+00 Diamond 0.3265231E+01 Metallicity 0.7044089E+01 Ellipticity 0.1788222E-01 Gb(Abramov) 0.4242666E+00 Vb(Abramov) -0.6180389E+00 Hb(Abramov) -0.1937723E+00 Ex_ueg -0.1116342E+00 Ec_ueg -0.1460620E-01 Delta_ex -0.1115012E+00 Delta_ec 0.1997786E-01 Delta_et -0.2753477E+00 Pxc 0.7642931E+01 Qxc -0.5581239E+01 3,-1 53 3 +1 -1.669113 -1.567246 1.599371 Rho 0.3946305E-02 |GRAD(Rho)| 0.4025559E-15 GRAD(Rho)x -0.2869777E-15 GRAD(Rho)y 0.2718617E-15 GRAD(Rho)z 0.7606757E-16 Laplacian 0.1602202E-01 (-1/4)Del**2(Rho)) -0.4005505E-02 Diamond 0.2491902E-03 Metallicity 0.4238514E+00 Ellipticity -0.1775949E+01 Gb(Abramov) 0.2953293E-02 Vb(Abramov) -0.1901081E-02 Hb(Abramov) 0.1052212E-02 Ex_ueg -0.4605809E-03 Ec_ueg -0.1018537E-03 Delta_ex -0.7327823E-03 Delta_ec 0.4529382E-03 Delta_et -0.2311938E-02 Pxc 0.4521985E+01 Qxc -0.1617842E+01 3,+1 54 3 -1 -2.379299 -0.179714 0.088185 Rho 0.6490052E-01 |GRAD(Rho)| 0.7136802E-16 GRAD(Rho)x 0.1828236E-16 GRAD(Rho)y -0.6221626E-16 GRAD(Rho)z -0.2980412E-16 Laplacian 0.2497581E+00 (-1/4)Del**2(Rho)) -0.6243951E-01 Diamond 0.1777954E+00 Metallicity 0.2891838E+01 Ellipticity 0.2062157E-01 Gb(Abramov) 0.7172050E-01 Vb(Abramov) -0.8100150E-01 Hb(Abramov) -0.9280991E-02 Ex_ueg -0.1926265E-01 Ec_ueg -0.3253722E-02 Delta_ex -0.2188512E-01 Delta_ec 0.7280157E-02 Delta_et -0.8197607E-01 Pxc 0.5920188E+01 Qxc -0.3006133E+01 3,-1 55 3 +3 -1.348834 -1.370838 1.409472 Rho 0.3781128E-02 |GRAD(Rho)| 0.3322764E-16 GRAD(Rho)x -0.4303914E-17 GRAD(Rho)y 0.1007802E-16 GRAD(Rho)z -0.3136855E-16 Laplacian 0.1536790E-01 (-1/4)Del**2(Rho)) -0.3841974E-02 Diamond 0.1298993E-03 Metallicity 0.4114980E+00 Ellipticity -0.3876624E+00 Gb(Abramov) 0.2824810E-02 Vb(Abramov) -0.1807646E-02 Hb(Abramov) 0.1017164E-02 Ex_ueg -0.4350578E-03 Ec_ueg -0.9484288E-04 Delta_ex -0.5680130E-03 Delta_ec 0.2039744E-03 Delta_et -0.1133961E-02 Pxc 0.4587142E+01 Qxc -0.2784727E+01 3,+3 56 3 -1 -2.486255 1.231730 2.591219 Rho 0.7679135E-01 |GRAD(Rho)| 0.2820692E-15 GRAD(Rho)x 0.2520770E-17 GRAD(Rho)y 0.2707693E-15 GRAD(Rho)z -0.7899768E-16 Laplacian 0.3044772E+00 (-1/4)Del**2(Rho)) -0.7611931E-01 Diamond 0.2730174E+00 Metallicity 0.3139874E+01 Ellipticity 0.2114662E-01 Gb(Abramov) 0.9058038E-01 Vb(Abramov) -0.1050414E+00 Hb(Abramov) -0.1446107E-01 Ex_ueg -0.2410654E-01 Ec_ueg -0.3942134E-02 Delta_ex -0.2788117E-01 Delta_ec 0.8886739E-02 Delta_et -0.1042652E+00 Pxc 0.6115098E+01 Qxc -0.3137391E+01 3,-1 57 3 +1 -1.130163 -1.238157 0.133587 Rho 0.1071656E-01 |GRAD(Rho)| 0.4671202E-15 GRAD(Rho)x 0.2728242E-15 GRAD(Rho)y -0.1987900E-15 GRAD(Rho)z -0.3228789E-15 Laplacian 0.4234106E-01 (-1/4)Del**2(Rho)) -0.1058527E-01 Diamond 0.1505208E-02 Metallicity 0.8477678E+00 Ellipticity -0.1500849E+01 Gb(Abramov) 0.8552484E-02 Vb(Abramov) -0.6519704E-02 Hb(Abramov) 0.2032781E-02 Ex_ueg -0.1744987E-02 Ec_ueg -0.4006497E-03 Delta_ex -0.2037875E-02 Delta_ec 0.5808999E-03 Delta_et -0.4210883E-02 Pxc 0.4355392E+01 Qxc -0.3508135E+01 3,+1 58 3 -1 -2.055334 1.417017 0.464896 Rho 0.4589005E-01 |GRAD(Rho)| 0.4903868E-16 GRAD(Rho)x -0.3845466E-16 GRAD(Rho)y 0.3034284E-16 GRAD(Rho)z 0.2311553E-17 Laplacian 0.1784106E+00 (-1/4)Del**2(Rho)) -0.4460264E-01 Diamond 0.7803239E-01 Metallicity 0.2271905E+01 Ellipticity 0.5699368E-01 Gb(Abramov) 0.4662392E-01 Vb(Abramov) -0.4864521E-01 Hb(Abramov) -0.2021282E-02 Ex_ueg -0.1213416E-01 Ec_ueg -0.2188983E-02 Delta_ex -0.1425403E-01 Delta_ec 0.5107541E-02 Delta_et -0.5261194E-01 Pxc 0.5543288E+01 Qxc -0.2790781E+01 3,-1 59 3 -1 -1.527413 -0.502434 3.092433 Rho 0.1723822E+00 |GRAD(Rho)| 0.1300953E-14 GRAD(Rho)x -0.1030128E-14 GRAD(Rho)y 0.7910610E-15 GRAD(Rho)z -0.7441693E-16 Laplacian 0.7043394E+00 (-1/4)Del**2(Rho)) -0.1760849E+00 Diamond 0.1661554E+01 Metallicity 0.5223783E+01 Ellipticity 0.2813868E-01 Gb(Abramov) 0.2706948E+00 Vb(Abramov) -0.3653047E+00 Hb(Abramov) -0.9460990E-01 Ex_ueg -0.7085572E-01 Ec_ueg -0.9891375E-02 Delta_ex -0.7808549E-01 Delta_ec 0.1687767E-01 Delta_et -0.2276183E+00 Pxc 0.7163384E+01 Qxc -0.4626556E+01 3,-1 60 3 +1 -0.681379 -0.721907 1.571668 Rho 0.6024389E-02 |GRAD(Rho)| 0.5548104E-17 GRAD(Rho)x 0.4519319E-17 GRAD(Rho)y 0.8695798E-19 GRAD(Rho)z -0.3217088E-17 Laplacian 0.2323767E-01 (-1/4)Del**2(Rho)) -0.5809418E-02 Diamond 0.4006605E-03 Metallicity 0.5914830E+00 Ellipticity -0.1370143E+01 Gb(Abramov) 0.4445641E-02 Vb(Abramov) -0.3081863E-02 Hb(Abramov) 0.1363777E-02 Ex_ueg -0.8095974E-03 Ec_ueg -0.1912594E-03 Delta_ex -0.9841404E-03 Delta_ec 0.3494427E-03 Delta_et -0.2157478E-02 Pxc 0.4232982E+01 Qxc -0.2816314E+01 3,+1 61 3 +3 -0.526933 1.879405 1.403127 Rho 0.3922313E-02 |GRAD(Rho)| 0.6837371E-17 GRAD(Rho)x -0.1132297E-17 GRAD(Rho)y -0.1979612E-17 GRAD(Rho)z 0.6445827E-17 Laplacian 0.1589621E-01 (-1/4)Del**2(Rho)) -0.3974053E-02 Diamond 0.1389370E-03 Metallicity 0.4228858E+00 Ellipticity -0.4495329E+00 Gb(Abramov) 0.2929464E-02 Vb(Abramov) -0.1884875E-02 Hb(Abramov) 0.1044589E-02 Ex_ueg -0.4568511E-03 Ec_ueg -0.1008344E-03 Delta_ex -0.5897666E-03 Delta_ec 0.2058414E-03 Delta_et -0.1160603E-02 Pxc 0.4530704E+01 Qxc -0.2865151E+01 3,+3 62 3 +1 -0.531723 2.230540 1.587027 Rho 0.4061875E-02 |GRAD(Rho)| 0.2737928E-15 GRAD(Rho)x -0.2026317E-15 GRAD(Rho)y 0.6001355E-16 GRAD(Rho)z -0.1740727E-15 Laplacian 0.1641806E-01 (-1/4)Del**2(Rho)) -0.4104515E-02 Diamond 0.2538750E-03 Metallicity 0.4340125E+00 Ellipticity -0.1664120E+01 Gb(Abramov) 0.3033245E-02 Vb(Abramov) -0.1961975E-02 Hb(Abramov) 0.1071270E-02 Ex_ueg -0.4786526E-03 Ec_ueg -0.1067675E-03 Delta_ex -0.7409323E-03 Delta_ec 0.4388287E-03 Delta_et -0.2270894E-02 Pxc 0.4483128E+01 Qxc -0.1688432E+01 3,+1 63 3 -1 -1.732727 2.819279 0.291050 Rho 0.1616753E+00 |GRAD(Rho)| 0.1770420E-15 GRAD(Rho)x -0.1156844E-15 GRAD(Rho)y -0.1137328E-15 GRAD(Rho)z 0.7089327E-16 Laplacian 0.6939337E+00 (-1/4)Del**2(Rho)) -0.1734834E+00 Diamond 0.1521911E+01 Metallicity 0.4764691E+01 Ellipticity 0.2875335E-01 Gb(Abramov) 0.2534214E+00 Vb(Abramov) -0.3333594E+00 Hb(Abramov) -0.7993801E-01 Ex_ueg -0.6504941E-01 Ec_ueg -0.9195044E-02 Delta_ex -0.7576313E-01 Delta_ec 0.1700771E-01 Delta_et -0.2279712E+00 Pxc 0.7074399E+01 Qxc -0.4454635E+01 3,-1 64 3 -1 -1.504728 -0.406004 -1.619195 Rho 0.7004963E-02 |GRAD(Rho)| 0.2098911E-16 GRAD(Rho)x 0.1861995E-16 GRAD(Rho)y 0.8918621E-17 GRAD(Rho)z 0.3781351E-17 Laplacian 0.2491649E-01 (-1/4)Del**2(Rho)) -0.6229123E-02 Diamond 0.9521157E-03 Metallicity 0.7092554E+00 Ellipticity 0.3891379E+01 Gb(Abramov) 0.4889089E-02 Vb(Abramov) -0.3549054E-02 Hb(Abramov) 0.1340035E-02 Ex_ueg -0.9899035E-03 Ec_ueg -0.2341893E-03 Delta_ex -0.1346425E-02 Delta_ec 0.8241334E-03 Delta_et -0.4935800E-02 Pxc 0.4226937E+01 Qxc -0.1633747E+01 3,-1 65 3 -1 -1.288858 0.867127 3.079290 Rho 0.1023614E+00 |GRAD(Rho)| 0.1485809E-15 GRAD(Rho)x 0.3251251E-16 GRAD(Rho)y -0.1360267E-15 GRAD(Rho)z 0.5015917E-16 Laplacian 0.4310017E+00 (-1/4)Del**2(Rho)) -0.1077504E+00 Diamond 0.5514700E+00 Metallicity 0.3581192E+01 Ellipticity 0.2975747E-01 Gb(Abramov) 0.1361461E+00 Vb(Abramov) -0.1645418E+00 Hb(Abramov) -0.2839568E-01 Ex_ueg -0.3536441E-01 Ec_ueg -0.5468316E-02 Delta_ex -0.4223350E-01 Delta_ec 0.1196008E-01 Delta_et -0.1492580E+00 Pxc 0.6467149E+01 Qxc -0.3531205E+01 3,-1 66 3 -1 -1.843247 0.300706 1.699195 Rho 0.2777298E-01 |GRAD(Rho)| 0.7003824E-16 GRAD(Rho)x -0.3319219E-16 GRAD(Rho)y -0.4844380E-16 GRAD(Rho)z 0.3816847E-16 Laplacian 0.1084289E+00 (-1/4)Del**2(Rho)) -0.2710722E-01 Diamond 0.2348939E-01 Metallicity 0.1618722E+01 Ellipticity 0.3467950E+00 Gb(Abramov) 0.2538466E-01 Vb(Abramov) -0.2366209E-01 Hb(Abramov) 0.1722566E-02 Ex_ueg -0.6211765E-02 Ec_ueg -0.1229318E-02 Delta_ex -0.7606452E-02 Delta_ec 0.3036097E-02 Delta_et -0.2730920E-01 Pxc 0.5053018E+01 Qxc -0.2505339E+01 3,-1 67 3 -1 -1.279997 -4.383356 0.403977 Rho 0.2369318E+00 |GRAD(Rho)| 0.2420466E-13 GRAD(Rho)x 0.1183900E-13 GRAD(Rho)y 0.2086612E-13 GRAD(Rho)z 0.3210729E-14 Laplacian 0.8590437E+00 (-1/4)Del**2(Rho)) -0.2147609E+00 Diamond 0.2989398E+01 Metallicity 0.7277297E+01 Ellipticity 0.3383409E-02 Gb(Abramov) 0.4036538E+00 Vb(Abramov) -0.5925467E+00 Hb(Abramov) -0.1888929E+00 Ex_ueg -0.1082803E+00 Ec_ueg -0.1422727E-01 Delta_ex -0.1034306E+00 Delta_ec 0.1902893E-01 Delta_et -0.2633740E+00 Pxc 0.7610756E+01 Qxc -0.5435439E+01 3,-1 68 3 +1 -0.472105 1.632922 0.157796 Rho 0.1037530E-01 |GRAD(Rho)| 0.8196430E-17 GRAD(Rho)x 0.7447471E-17 GRAD(Rho)y 0.1741262E-17 GRAD(Rho)z -0.2946973E-17 Laplacian 0.4197529E-01 (-1/4)Del**2(Rho)) -0.1049382E-01 Diamond 0.1387244E-02 Metallicity 0.8102534E+00 Ellipticity -0.1423585E+01 Gb(Abramov) 0.8412991E-02 Vb(Abramov) -0.6332160E-02 Hb(Abramov) 0.2080832E-02 Ex_ueg -0.1671294E-02 Ec_ueg -0.3850966E-03 Delta_ex -0.1989259E-02 Delta_ec 0.5505967E-03 Delta_et -0.3978545E-02 Pxc 0.4339934E+01 Qxc -0.3612915E+01 3,+1 69 3 +1 -0.312796 0.947993 1.557401 Rho 0.6395653E-02 |GRAD(Rho)| 0.9515455E-17 GRAD(Rho)x 0.5633091E-17 GRAD(Rho)y 0.5832854E-17 GRAD(Rho)z 0.4978955E-17 Laplacian 0.2489448E-01 (-1/4)Del**2(Rho)) -0.6223621E-02 Diamond 0.4552792E-03 Metallicity 0.6099837E+00 Ellipticity -0.1360500E+01 Gb(Abramov) 0.4781799E-02 Vb(Abramov) -0.3339976E-02 Hb(Abramov) 0.1441822E-02 Ex_ueg -0.8767954E-03 Ec_ueg -0.2074592E-03 Delta_ex -0.1062874E-02 Delta_ec 0.3621792E-03 Delta_et -0.2281962E-02 Pxc 0.4226351E+01 Qxc -0.2934663E+01 3,+1 70 3 -1 -1.559545 -2.908928 0.298168 Rho 0.1500632E+00 |GRAD(Rho)| 0.6475177E-13 GRAD(Rho)x 0.7295989E-14 GRAD(Rho)y 0.6431226E-13 GRAD(Rho)z 0.1869076E-14 Laplacian 0.6409656E+00 (-1/4)Del**2(Rho)) -0.1602414E+00 Diamond 0.1271819E+01 Metallicity 0.4555845E+01 Ellipticity 0.2465297E-01 Gb(Abramov) 0.2285001E+00 Vb(Abramov) -0.2967588E+00 Hb(Abramov) -0.6825868E-01 Ex_ueg -0.5889577E-01 Ec_ueg -0.8447561E-02 Delta_ex -0.6856446E-01 Delta_ec 0.1576771E-01 Delta_et -0.2087730E+00 Pxc 0.6971925E+01 Qxc -0.4348409E+01 3,-1 71 3 -1 -0.103677 -1.566751 3.092131 Rho 0.9585479E-01 |GRAD(Rho)| 0.1272220E-12 GRAD(Rho)x -0.1133286E-12 GRAD(Rho)y -0.5774252E-13 GRAD(Rho)z -0.2806772E-14 Laplacian 0.4021796E+00 (-1/4)Del**2(Rho)) -0.1005449E+00 Diamond 0.4758300E+00 Metallicity 0.3439929E+01 Ellipticity 0.2818290E-01 Gb(Abramov) 0.1246745E+00 Vb(Abramov) -0.1488041E+00 Hb(Abramov) -0.2412958E-01 Ex_ueg -0.3239939E-01 Ec_ueg -0.5074641E-02 Delta_ex -0.3881995E-01 Delta_ec 0.1133687E-01 Delta_et -0.1396529E+00 Pxc 0.6384567E+01 Qxc -0.3424222E+01 3,-1 72 3 +3 -0.017132 -0.021992 1.869732 Rho 0.3531810E-02 |GRAD(Rho)| 0.1320580E-12 GRAD(Rho)x -0.9795550E-13 GRAD(Rho)y 0.1696192E-13 GRAD(Rho)z -0.8692715E-13 Laplacian 0.1371215E-01 (-1/4)Del**2(Rho)) -0.3428039E-02 Diamond 0.6804591E-04 Metallicity 0.4116263E+00 Ellipticity -0.5422941E-01 Gb(Abramov) 0.2520538E-02 Vb(Abramov) -0.1613036E-02 Hb(Abramov) 0.9075011E-03 Ex_ueg -0.3972356E-03 Ec_ueg -0.8428829E-04 Delta_ex -0.4431645E-03 Delta_ec 0.8273287E-04 Delta_et -0.5491427E-03 Pxc 0.4712821E+01 Qxc -0.5356571E+01 3,+3 73 3 -1 -0.625324 -3.537265 1.448068 Rho 0.1899541E+00 |GRAD(Rho)| 0.1369470E-15 GRAD(Rho)x 0.2379824E-16 GRAD(Rho)y 0.5613965E-16 GRAD(Rho)z 0.1226233E-15 Laplacian 0.7000896E+00 (-1/4)Del**2(Rho)) -0.1750224E+00 Diamond 0.1890706E+01 Metallicity 0.6178369E+01 Ellipticity 0.5763369E-01 Gb(Abramov) 0.2969071E+00 Vb(Abramov) -0.4187918E+00 Hb(Abramov) -0.1218847E+00 Ex_ueg -0.8064606E-01 Ec_ueg -0.1104857E-01 Delta_ex -0.7979710E-01 Delta_ec 0.1680096E-01 Delta_et -0.2302193E+00 Pxc 0.7299232E+01 Qxc -0.4749556E+01 3,-1 74 3 -1 0.019380 -3.709933 0.069435 Rho 0.1636394E+00 |GRAD(Rho)| 0.1491091E-15 GRAD(Rho)x -0.7771019E-16 GRAD(Rho)y -0.1193978E-15 GRAD(Rho)z -0.4403216E-16 Laplacian 0.6157424E+00 (-1/4)Del**2(Rho)) -0.1539356E+00 Diamond 0.1388439E+01 Metallicity 0.5478905E+01 Ellipticity 0.6045135E-01 Gb(Abramov) 0.2431901E+00 Vb(Abramov) -0.3324447E+00 Hb(Abramov) -0.8925456E-01 Ex_ueg -0.6610518E-01 Ec_ueg -0.9322272E-02 Delta_ex -0.6759107E-01 Delta_ec 0.1533425E-01 Delta_et -0.2066081E+00 Pxc 0.7091101E+01 Qxc -0.4407849E+01 3,-1 75 3 +1 0.174599 -2.374836 1.576095 Rho 0.1876859E-01 |GRAD(Rho)| 0.1288411E-16 GRAD(Rho)x -0.1136383E-16 GRAD(Rho)y 0.4872005E-17 GRAD(Rho)z -0.3623130E-17 Laplacian 0.6625877E-01 (-1/4)Del**2(Rho)) -0.1656469E-01 Diamond 0.4803983E-02 Metallicity 0.1378550E+01 Ellipticity -0.2044481E+01 Gb(Abramov) 0.1484901E-01 Vb(Abramov) -0.1313332E-01 Hb(Abramov) 0.1715687E-02 Ex_ueg -0.3683783E-02 Ec_ueg -0.7804046E-03 Delta_ex -0.3654621E-02 Delta_ec 0.8290696E-03 Delta_et -0.6932749E-02 Pxc 0.4720350E+01 Qxc -0.4408100E+01 3,+1 76 3 -1 0.190148 -2.783142 2.604838 Rho 0.8169924E-01 |GRAD(Rho)| 0.1185384E-12 GRAD(Rho)x -0.5505539E-13 GRAD(Rho)y 0.9830250E-13 GRAD(Rho)z 0.3683577E-13 Laplacian 0.3215087E+00 (-1/4)Del**2(Rho)) -0.8037717E-01 Diamond 0.3128612E+00 Metallicity 0.3296986E+01 Ellipticity 0.1984784E-01 Gb(Abramov) 0.9775185E-01 Vb(Abramov) -0.1151265E+00 Hb(Abramov) -0.1737468E-01 Ex_ueg -0.2618238E-01 Ec_ueg -0.4230516E-02 Delta_ex -0.2990308E-01 Delta_ec 0.9348196E-02 Delta_et -0.1112790E+00 Pxc 0.6188932E+01 Qxc -0.3198807E+01 3,-1 77 3 +1 0.982398 -0.219997 1.582626 Rho 0.6407604E-02 |GRAD(Rho)| 0.5704370E-11 GRAD(Rho)x -0.4770450E-11 GRAD(Rho)y -0.2378008E-11 GRAD(Rho)z 0.2031680E-11 Laplacian 0.2498788E-01 (-1/4)Del**2(Rho)) -0.6246970E-02 Diamond 0.4587418E-03 Metallicity 0.6095975E+00 Ellipticity -0.1360869E+01 Gb(Abramov) 0.4799336E-02 Vb(Abramov) -0.3351703E-02 Hb(Abramov) 0.1447634E-02 Ex_ueg -0.8789806E-03 Ec_ueg -0.2079818E-03 Delta_ex -0.1067746E-02 Delta_ec 0.3642472E-03 Delta_et -0.2295524E-02 Pxc 0.4226239E+01 Qxc -0.2931378E+01 3,+1 78 3 +1 -2.230341 0.087699 1.509603 Rho 0.2539457E-01 |GRAD(Rho)| 0.1129795E-14 GRAD(Rho)x 0.2626230E-15 GRAD(Rho)y 0.2001014E-15 GRAD(Rho)z 0.1080474E-14 Laplacian 0.9738650E-01 (-1/4)Del**2(Rho)) -0.2434662E-01 Diamond 0.1229989E-01 Metallicity 0.1552444E+01 Ellipticity -0.3160720E+01 Gb(Abramov) 0.2253054E-01 Vb(Abramov) -0.2071446E-01 Hb(Abramov) 0.1816080E-02 Ex_ueg -0.5512809E-02 Ec_ueg -0.1108601E-02 Delta_ex -0.6006288E-02 Delta_ec 0.1516842E-02 Delta_et -0.1347073E-01 Pxc 0.4972763E+01 Qxc -0.3959734E+01 3,+1 79 3 +1 0.483243 1.517845 -1.367725 Rho 0.7349400E-02 |GRAD(Rho)| 0.6699254E-17 GRAD(Rho)x 0.2604861E-17 GRAD(Rho)y 0.1670400E-17 GRAD(Rho)z 0.5941756E-17 Laplacian 0.2562897E-01 (-1/4)Del**2(Rho)) -0.6407243E-02 Diamond 0.7993947E-03 Metallicity 0.7469676E+00 Ellipticity -0.2942906E+01 Gb(Abramov) 0.5069163E-02 Vb(Abramov) -0.3731082E-02 Hb(Abramov) 0.1338081E-02 Ex_ueg -0.1055328E-02 Ec_ueg -0.2493771E-03 Delta_ex -0.1261964E-02 Delta_ec 0.6042982E-03 Delta_et -0.3759408E-02 Pxc 0.4231856E+01 Qxc -0.2088314E+01 3,+1 80 3 -1 0.239310 -0.734753 0.117438 Rho 0.1634284E+00 |GRAD(Rho)| 0.2913706E-14 GRAD(Rho)x -0.7294512E-15 GRAD(Rho)y 0.2279427E-14 GRAD(Rho)z -0.1661865E-14 Laplacian 0.3988709E+00 (-1/4)Del**2(Rho)) -0.9971773E-01 Diamond 0.9133080E+00 Metallicity 0.8439694E+01 Ellipticity 0.1287144E-01 Gb(Abramov) 0.2067430E+00 Vb(Abramov) -0.3137683E+00 Hb(Abramov) -0.1070253E+00 Ex_ueg -0.6599157E-01 Ec_ueg -0.9308595E-02 Delta_ex -0.4390651E-01 Delta_ec 0.1017910E-01 Delta_et -0.1377578E+00 Pxc 0.7089316E+01 Qxc -0.4313398E+01 3,-1 81 3 -1 0.047049 -0.026051 -1.059220 Rho 0.2111689E+00 |GRAD(Rho)| 0.2369059E-13 GRAD(Rho)x -0.1541519E-14 GRAD(Rho)y -0.5903481E-14 GRAD(Rho)z 0.2289141E-13 Laplacian 0.6142921E+00 (-1/4)Del**2(Rho)) -0.1535730E+00 Diamond 0.1784253E+01 Metallicity 0.8400169E+01 Ellipticity 0.1187656E-02 Gb(Abramov) 0.3173886E+00 Vb(Abramov) -0.4812041E+00 Hb(Abramov) -0.1638156E+00 Ex_ueg -0.9287345E-01 Ec_ueg -0.1246891E-01 Delta_ex -0.7130246E-01 Delta_ec 0.1319717E-01 Delta_et -0.1783211E+00 Pxc 0.7448399E+01 Qxc -0.5402861E+01 3,-1 82 3 -1 1.153633 -1.190889 -1.730103 Rho 0.7602718E-02 |GRAD(Rho)| 0.1492323E-12 GRAD(Rho)x 0.7893750E-13 GRAD(Rho)y -0.8929919E-13 GRAD(Rho)z 0.8980433E-13 Laplacian 0.2777650E-01 (-1/4)Del**2(Rho)) -0.6944126E-02 Diamond 0.1301557E-02 Metallicity 0.7292622E+00 Ellipticity 0.1105441E+01 Gb(Abramov) 0.5473432E-02 Vb(Abramov) -0.4002738E-02 Hb(Abramov) 0.1470694E-02 Ex_ueg -0.1104105E-02 Ec_ueg -0.2605823E-03 Delta_ex -0.1587619E-02 Delta_ec 0.1029046E-02 Delta_et -0.6276623E-02 Pxc 0.4237066E+01 Qxc -0.1542806E+01 3,-1 83 3 -1 0.540817 0.545665 0.113188 Rho 0.1607821E+00 |GRAD(Rho)| 0.3289377E-14 GRAD(Rho)x -0.1944625E-14 GRAD(Rho)y -0.2300243E-14 GRAD(Rho)z -0.1321859E-14 Laplacian 0.3921563E+00 (-1/4)Del**2(Rho)) -0.9803907E-01 Diamond 0.8832292E+00 Metallicity 0.8353785E+01 Ellipticity 0.7809960E-02 Gb(Abramov) 0.2018589E+00 Vb(Abramov) -0.3056788E+00 Hb(Abramov) -0.1038199E+00 Ex_ueg -0.6457065E-01 Ec_ueg -0.9137256E-02 Delta_ex -0.4301846E-01 Delta_ec 0.1009309E-01 Delta_et -0.1364083E+00 Pxc 0.7066744E+01 Qxc -0.4262168E+01 3,-1 84 3 -1 0.458868 1.501566 -1.659084 Rho 0.7459490E-02 |GRAD(Rho)| 0.1176830E-16 GRAD(Rho)x 0.2668904E-17 GRAD(Rho)y 0.1132099E-16 GRAD(Rho)z 0.1790245E-17 Laplacian 0.2689185E-01 (-1/4)Del**2(Rho)) -0.6722962E-02 Diamond 0.1185696E-02 Metallicity 0.7297505E+00 Ellipticity 0.1595678E+01 Gb(Abramov) 0.5299656E-02 Vb(Abramov) -0.3876349E-02 Hb(Abramov) 0.1423307E-02 Ex_ueg -0.1076458E-02 Ec_ueg -0.2542432E-03 Delta_ex -0.1508227E-02 Delta_ec 0.9548910E-03 Delta_et -0.5804147E-02 Pxc 0.4233971E+01 Qxc -0.1579475E+01 3,-1 85 3 -1 0.328173 1.558806 3.072693 Rho 0.1787886E+00 |GRAD(Rho)| 0.4860827E-12 GRAD(Rho)x 0.4701527E-12 GRAD(Rho)y 0.1201637E-12 GRAD(Rho)z -0.2816998E-13 Laplacian 0.7377201E+00 (-1/4)Del**2(Rho)) -0.1844300E+00 Diamond 0.1838582E+01 Metallicity 0.5300147E+01 Ellipticity 0.2460451E-01 Gb(Abramov) 0.2858710E+00 Vb(Abramov) -0.3873121E+00 Hb(Abramov) -0.1014410E+00 Ex_ueg -0.7438833E-01 Ec_ueg -0.1031122E-01 Delta_ex -0.8270159E-01 Delta_ec 0.1779412E-01 Delta_et -0.2417499E+00 Pxc 0.7214311E+01 Qxc -0.4647692E+01 3,-1 86 3 -1 1.034003 2.179957 0.131035 Rho 0.6202826E-01 |GRAD(Rho)| 0.2166537E-11 GRAD(Rho)x 0.5206390E-13 GRAD(Rho)y -0.2044486E-11 GRAD(Rho)z 0.7150165E-12 Laplacian 0.2385589E+00 (-1/4)Del**2(Rho)) -0.5963971E-01 Diamond 0.1599332E+00 Metallicity 0.2807589E+01 Ellipticity 0.1843429E-01 Gb(Abramov) 0.6766711E-01 Vb(Abramov) -0.7569451E-01 Hb(Abramov) -0.8027399E-02 Ex_ueg -0.1813445E-01 Ec_ueg -0.3089811E-02 Delta_ex -0.2066999E-01 Delta_ec 0.6970592E-02 Delta_et -0.7761893E-01 Pxc 0.5869114E+01 Qxc -0.2965313E+01 3,-1 87 3 +1 1.974885 1.310350 1.551826 Rho 0.2160176E-01 |GRAD(Rho)| 0.2492113E-16 GRAD(Rho)x -0.2401743E-16 GRAD(Rho)y 0.1793023E-17 GRAD(Rho)z 0.6403975E-17 Laplacian 0.7504995E-01 (-1/4)Del**2(Rho)) -0.1876249E-01 Diamond 0.6234113E-02 Metallicity 0.1538431E+01 Ellipticity -0.2059534E+01 Gb(Abramov) 0.1731912E-01 Vb(Abramov) -0.1587576E-01 Hb(Abramov) 0.1443365E-02 Ex_ueg -0.4443282E-02 Ec_ueg -0.9191890E-03 Delta_ex -0.4253135E-02 Delta_ec 0.8507907E-03 Delta_et -0.7381944E-02 Pxc 0.4833916E+01 Qxc -0.4999038E+01 3,+1 88 3 -1 0.678262 -1.749188 1.732501 Rho 0.3047033E-01 |GRAD(Rho)| 0.4015743E-16 GRAD(Rho)x 0.4570404E-18 GRAD(Rho)y 0.7362053E-17 GRAD(Rho)z -0.3947417E-16 Laplacian 0.1205352E+00 (-1/4)Del**2(Rho)) -0.3013379E-01 Diamond 0.3053772E-01 Metallicity 0.1699396E+01 Ellipticity 0.2201376E+00 Gb(Abramov) 0.2862407E-01 Vb(Abramov) -0.2711435E-01 Hb(Abramov) 0.1509721E-02 Ex_ueg -0.7028910E-02 Ec_ueg -0.1367893E-02 Delta_ex -0.8726360E-02 Delta_ec 0.3509847E-02 Delta_et -0.3238036E-01 Pxc 0.5138494E+01 Qxc -0.2486251E+01 3,-1 89 3 +1 0.392939 -2.717868 0.175815 Rho 0.3001721E-01 |GRAD(Rho)| 0.1093018E-13 GRAD(Rho)x -0.7374198E-14 GRAD(Rho)y -0.7889261E-14 GRAD(Rho)z 0.1688057E-14 Laplacian 0.1208324E+00 (-1/4)Del**2(Rho)) -0.3020811E-01 Diamond 0.1975515E-01 Metallicity 0.1653409E+01 Ellipticity -0.3867350E+01 Gb(Abramov) 0.2846313E-01 Vb(Abramov) -0.2671816E-01 Hb(Abramov) 0.1744978E-02 Ex_ueg -0.6889889E-02 Ec_ueg -0.1344495E-02 Delta_ex -0.7844515E-02 Delta_ec 0.1962807E-02 Delta_et -0.1811383E-01 Pxc 0.5124518E+01 Qxc -0.3996579E+01 3,+1 90 3 -1 0.999352 -2.375961 3.853152 Rho 0.2360154E+00 |GRAD(Rho)| 0.5824621E-15 GRAD(Rho)x -0.8565197E-17 GRAD(Rho)y -0.3025466E-15 GRAD(Rho)z 0.4976488E-15 Laplacian 0.8339066E+00 (-1/4)Del**2(Rho)) -0.2084767E+00 Diamond 0.2910693E+01 Metallicity 0.7448399E+01 Ellipticity 0.8441449E-02 Gb(Abramov) 0.3977873E+00 Vb(Abramov) -0.5870980E+00 Hb(Abramov) -0.1893107E+00 Ex_ueg -0.1077223E+00 Ec_ueg -0.1416410E-01 Delta_ex -0.1004238E+00 Delta_ec 0.1870966E-01 Delta_et -0.2598542E+00 Pxc 0.7605301E+01 Qxc -0.5367484E+01 3,-1 91 3 -1 0.914327 3.132255 -1.179399 Rho 0.2414889E+00 |GRAD(Rho)| 0.7713279E-14 GRAD(Rho)x 0.7806256E-15 GRAD(Rho)y 0.1349561E-14 GRAD(Rho)z 0.7554070E-14 Laplacian 0.9253386E+00 (-1/4)Del**2(Rho)) -0.2313347E+00 Diamond 0.3254567E+01 Metallicity 0.6973880E+01 Ellipticity 0.1913320E-01 Gb(Abramov) 0.4231064E+00 Vb(Abramov) -0.6148782E+00 Hb(Abramov) -0.1917718E+00 Ex_ueg -0.1110660E+00 Ec_ueg -0.1454210E-01 Delta_ex -0.1117559E+00 Delta_ec 0.2000299E-01 Delta_et -0.2753484E+00 Pxc 0.7637553E+01 Qxc -0.5586959E+01 3,-1 92 3 -1 1.149911 3.244162 0.895962 Rho 0.7154234E-01 |GRAD(Rho)| 0.7164239E-16 GRAD(Rho)x -0.9711656E-17 GRAD(Rho)y 0.2449450E-16 GRAD(Rho)z 0.6662084E-16 Laplacian 0.2835277E+00 (-1/4)Del**2(Rho)) -0.7088192E-01 Diamond 0.2309650E+00 Metallicity 0.2996560E+01 Ellipticity 0.8352456E-02 Gb(Abramov) 0.8265493E-01 Vb(Abramov) -0.9442794E-01 Hb(Abramov) -0.1177301E-01 Ex_ueg -0.2193491E-01 Ec_ueg -0.3636375E-02 Delta_ex -0.2549172E-01 Delta_ec 0.8283443E-02 Delta_et -0.9554473E-01 Pxc 0.6032083E+01 Qxc -0.3077430E+01 3,-1 93 3 -1 1.140637 4.236043 -0.218877 Rho 0.2421029E+00 |GRAD(Rho)| 0.1598124E-14 GRAD(Rho)x 0.1428436E-15 GRAD(Rho)y 0.1589224E-14 GRAD(Rho)z 0.8923662E-16 Laplacian 0.8989389E+00 (-1/4)Del**2(Rho)) -0.2247347E+00 Diamond 0.3193853E+01 Metallicity 0.7209134E+01 Ellipticity 0.2700131E-01 Gb(Abramov) 0.4198469E+00 Vb(Abramov) -0.6149592E+00 Hb(Abramov) -0.1951122E+00 Ex_ueg -0.1114427E+00 Ec_ueg -0.1458460E-01 Delta_ex -0.1087580E+00 Delta_ec 0.1962844E-01 Delta_et -0.2711692E+00 Pxc 0.7641122E+01 Qxc -0.5540837E+01 3,-1 94 3 -1 1.185006 1.426020 1.711005 Rho 0.3473533E-01 |GRAD(Rho)| 0.5467813E-16 GRAD(Rho)x -0.3873058E-17 GRAD(Rho)y -0.7439914E-17 GRAD(Rho)z -0.5403096E-16 Laplacian 0.1303325E+00 (-1/4)Del**2(Rho)) -0.3258312E-01 Diamond 0.3746858E-01 Metallicity 0.1955148E+01 Ellipticity 0.1935179E+00 Gb(Abramov) 0.3233955E-01 Vb(Abramov) -0.3209598E-01 Hb(Abramov) 0.2435693E-03 Ex_ueg -0.8370416E-02 Ec_ueg -0.1590349E-02 Delta_ex -0.9604043E-02 Delta_ec 0.3543299E-02 Delta_et -0.3387910E-01 Pxc 0.5263256E+01 Qxc -0.2710481E+01 3,-1 95 3 -1 1.399977 0.667741 3.082146 Rho 0.1150390E+00 |GRAD(Rho)| 0.7366302E-13 GRAD(Rho)x 0.7105060E-14 GRAD(Rho)y -0.7298834E-13 GRAD(Rho)z 0.6961398E-14 Laplacian 0.4855742E+00 (-1/4)Del**2(Rho)) -0.1213936E+00 Diamond 0.7223484E+00 Metallicity 0.3861586E+01 Ellipticity 0.3340452E-01 Gb(Abramov) 0.1590577E+00 Vb(Abramov) -0.1967217E+00 Hb(Abramov) -0.3766410E-01 Ex_ueg -0.4132171E-01 Ec_ueg -0.6244737E-02 Delta_ex -0.4900937E-01 Delta_ec 0.1330632E-01 Delta_et -0.1700270E+00 Pxc 0.6617046E+01 Qxc -0.3683165E+01 3,-1 96 3 +1 1.146206 2.300668 1.041212 Rho 0.2853939E-01 |GRAD(Rho)| 0.5247498E-16 GRAD(Rho)x 0.2218406E-17 GRAD(Rho)y -0.5205406E-16 GRAD(Rho)z 0.6251197E-17 Laplacian 0.1128506E+00 (-1/4)Del**2(Rho)) -0.2821265E-01 Diamond 0.1770294E-01 Metallicity 0.1627485E+01 Ellipticity -0.4321526E+01 Gb(Abramov) 0.2646105E-01 Vb(Abramov) -0.2470944E-01 Hb(Abramov) 0.1751605E-02 Ex_ueg -0.6441366E-02 Ec_ueg -0.1268516E-02 Delta_ex -0.7271584E-02 Delta_ec 0.1913443E-02 Delta_et -0.1744021E-01 Pxc 0.5077874E+01 Qxc -0.3800261E+01 3,+1 97 3 -1 1.551495 2.039127 3.829373 Rho 0.2485364E+00 |GRAD(Rho)| 0.1415561E-10 GRAD(Rho)x -0.3827319E-11 GRAD(Rho)y -0.4733937E-11 GRAD(Rho)z -0.1277978E-10 Laplacian 0.8921798E+00 (-1/4)Del**2(Rho)) -0.2230449E+00 Diamond 0.3289635E+01 Metallicity 0.7588295E+01 Ellipticity 0.8171451E-02 Gb(Abramov) 0.4307851E+00 Vb(Abramov) -0.6385253E+00 Hb(Abramov) -0.2077402E+00 Ex_ueg -0.1154087E+00 Ec_ueg -0.1503121E-01 Delta_ex -0.1087771E+00 Delta_ec 0.1949192E-01 Delta_et -0.2702170E+00 Pxc 0.7677938E+01 Qxc -0.5580626E+01 3,-1 98 3 +1 1.523036 -2.188421 0.971267 Rho 0.2421956E-01 |GRAD(Rho)| 0.1414217E-14 GRAD(Rho)x 0.6981261E-15 GRAD(Rho)y -0.2617054E-15 GRAD(Rho)z -0.1201723E-14 Laplacian 0.9173240E-01 (-1/4)Del**2(Rho)) -0.2293310E-01 Diamond 0.9979924E-02 Metallicity 0.1523003E+01 Ellipticity -0.2301373E+01 Gb(Abramov) 0.2110993E-01 Vb(Abramov) -0.1928676E-01 Hb(Abramov) 0.1823170E-02 Ex_ueg -0.5175354E-02 Ec_ueg -0.1049501E-02 Delta_ex -0.5486652E-02 Delta_ec 0.1252161E-02 Delta_et -0.1104475E-01 Pxc 0.4931252E+01 Qxc -0.4381747E+01 3,+1 99 3 -1 1.558407 -2.400789 2.465580 Rho 0.2000054E+00 |GRAD(Rho)| 0.4867604E-15 GRAD(Rho)x -0.3157739E-15 GRAD(Rho)y 0.2165965E-15 GRAD(Rho)z 0.3005137E-15 Laplacian 0.7346822E+00 (-1/4)Del**2(Rho)) -0.1836706E+00 Diamond 0.2098400E+01 Metallicity 0.6415785E+01 Ellipticity 0.5429014E-01 Gb(Abramov) 0.3188455E+00 Vb(Abramov) -0.4540205E+00 Hb(Abramov) -0.1351750E+00 Ex_ueg -0.8638547E-01 Ec_ueg -0.1171838E-01 Delta_ex -0.8475881E-01 Delta_ec 0.1723554E-01 Delta_et -0.2367568E+00 Pxc 0.7371795E+01 Qxc -0.4917676E+01 3,-1 100 3 -1 1.365154 -1.968860 0.084067 Rho 0.6358223E-01 |GRAD(Rho)| 0.1760698E-15 GRAD(Rho)x -0.1313943E-15 GRAD(Rho)y 0.7847125E-16 GRAD(Rho)z 0.8705381E-16 Laplacian 0.2394592E+00 (-1/4)Del**2(Rho)) -0.5986479E-01 Diamond 0.1672215E+00 Metallicity 0.2914795E+01 Ellipticity 0.2092818E-01 Gb(Abramov) 0.6899212E-01 Vb(Abramov) -0.7811946E-01 Hb(Abramov) -0.9127332E-02 Ex_ueg -0.1874273E-01 Ec_ueg -0.3178369E-02 Delta_ex -0.2091751E-01 Delta_ec 0.7062041E-02 Delta_et -0.7915910E-01 Pxc 0.5896963E+01 Qxc -0.2961963E+01 3,-1 101 3 +1 1.642434 -0.370748 0.083186 Rho 0.1154865E-01 |GRAD(Rho)| 0.2277797E-16 GRAD(Rho)x -0.1052068E-16 GRAD(Rho)y 0.1865820E-16 GRAD(Rho)z -0.7747427E-17 Laplacian 0.4538985E-01 (-1/4)Del**2(Rho)) -0.1134746E-01 Diamond 0.1757679E-02 Metallicity 0.8957905E+00 Ellipticity -0.1517627E+01 Gb(Abramov) 0.9259133E-02 Vb(Abramov) -0.7170804E-02 Hb(Abramov) 0.2088329E-02 Ex_ueg -0.1927939E-02 Ec_ueg -0.4387734E-03 Delta_ex -0.2218437E-02 Delta_ec 0.6065517E-03 Delta_et -0.4491970E-02 Pxc 0.4393929E+01 Qxc -0.3657457E+01 3,+1 102 3 -1 1.291527 2.521860 2.412508 Rho 0.1938219E+00 |GRAD(Rho)| 0.1114915E-14 GRAD(Rho)x 0.1610972E-16 GRAD(Rho)y 0.9871119E-15 GRAD(Rho)z -0.5180589E-15 Laplacian 0.7355962E+00 (-1/4)Del**2(Rho)) -0.1838991E+00 Diamond 0.2021345E+01 Metallicity 0.6081050E+01 Ellipticity 0.4975342E-01 Gb(Abramov) 0.3089826E+00 Vb(Abramov) -0.4340661E+00 Hb(Abramov) -0.1250835E+00 Ex_ueg -0.8284297E-01 Ec_ueg -0.1130565E-01 Delta_ex -0.8417498E-01 Delta_ec 0.1738154E-01 Delta_et -0.2380464E+00 Pxc 0.7327574E+01 Qxc -0.4842779E+01 3,-1 103 3 -1 2.021095 2.948143 -0.261224 Rho 0.1112517E+00 |GRAD(Rho)| 0.4615201E-14 GRAD(Rho)x -0.4215622E-14 GRAD(Rho)y 0.1870892E-14 GRAD(Rho)z -0.1684410E-15 Laplacian 0.4282706E+00 (-1/4)Del**2(Rho)) -0.1070677E+00 Diamond 0.6177129E+00 Metallicity 0.4140689E+01 Ellipticity 0.2323805E-01 Gb(Abramov) 0.1452674E+00 Vb(Abramov) -0.1834672E+00 Hb(Abramov) -0.3819976E-01 Ex_ueg -0.3951791E-01 Ec_ueg -0.6011541E-02 Delta_ex -0.4297130E-01 Delta_ec 0.1197873E-01 Delta_et -0.1523384E+00 Pxc 0.6573674E+01 Qxc -0.3587301E+01 3,-1 104 3 -1 1.498649 -3.195703 -0.328984 Rho 0.1041468E+00 |GRAD(Rho)| 0.1448876E-14 GRAD(Rho)x 0.1178643E-14 GRAD(Rho)y 0.8290996E-15 GRAD(Rho)z -0.1504555E-15 Laplacian 0.3927593E+00 (-1/4)Del**2(Rho)) -0.9818982E-01 Diamond 0.5204003E+00 Metallicity 0.4044795E+01 Ellipticity 0.3110810E-01 Gb(Abramov) 0.1316528E+00 Vb(Abramov) -0.1651158E+00 Hb(Abramov) -0.3346300E-01 Ex_ueg -0.3618925E-01 Ec_ueg -0.5576927E-02 Delta_ex -0.3875996E-01 Delta_ec 0.1106743E-01 Delta_et -0.1388589E+00 Pxc 0.6489102E+01 Qxc -0.3502163E+01 3,-1 105 3 -1 2.219451 -2.615161 0.868926 Rho 0.4596504E-01 |GRAD(Rho)| 0.4799371E-15 GRAD(Rho)x -0.8857836E-16 GRAD(Rho)y -0.3477495E-15 GRAD(Rho)z 0.3186906E-15 Laplacian 0.1803996E+00 (-1/4)Del**2(Rho)) -0.4509991E-01 Diamond 0.8469284E-01 Metallicity 0.2252978E+01 Ellipticity 0.4447087E-01 Gb(Abramov) 0.4700145E-01 Vb(Abramov) -0.4890300E-01 Hb(Abramov) -0.1901546E-02 Ex_ueg -0.1216061E-01 Ec_ueg -0.2193081E-02 Delta_ex -0.1468962E-01 Delta_ec 0.5647805E-02 Delta_et -0.5831053E-01 Pxc 0.5544988E+01 Qxc -0.2600944E+01 3,-1 106 3 -1 2.250044 1.088398 0.482999 Rho 0.4778405E-01 |GRAD(Rho)| 0.1374219E-15 GRAD(Rho)x -0.1370131E-15 GRAD(Rho)y 0.1044303E-16 GRAD(Rho)z 0.1768652E-17 Laplacian 0.1862942E+00 (-1/4)Del**2(Rho)) -0.4657355E-01 Diamond 0.8601221E-01 Metallicity 0.2327478E+01 Ellipticity 0.4585689E-01 Gb(Abramov) 0.4911551E-01 Vb(Abramov) -0.5165748E-01 Hb(Abramov) -0.2541965E-02 Ex_ueg -0.1280646E-01 Ec_ueg -0.2292755E-02 Delta_ex -0.1503325E-01 Delta_ec 0.5325337E-02 Delta_et -0.5543546E-01 Pxc 0.5585619E+01 Qxc -0.2822967E+01 3,-1 107 3 -1 2.308535 1.520647 2.578447 Rho 0.9227789E-01 |GRAD(Rho)| 0.1935529E-13 GRAD(Rho)x -0.1665575E-13 GRAD(Rho)y 0.4339120E-14 GRAD(Rho)z 0.8853542E-14 Laplacian 0.3685303E+00 (-1/4)Del**2(Rho)) -0.9213258E-01 Diamond 0.4172265E+00 Metallicity 0.3523460E+01 Ellipticity 0.2030184E-01 Gb(Abramov) 0.1155260E+00 Vb(Abramov) -0.1389193E+00 Hb(Abramov) -0.2339338E-01 Ex_ueg -0.3079748E-01 Ec_ueg -0.4859698E-02 Delta_ex -0.3527596E-01 Delta_ec 0.1050074E-01 Delta_et -0.1283711E+00 Pxc 0.6337325E+01 Qxc -0.3359378E+01 3,-1 108 3 +1 1.961314 1.942972 0.107390 Rho 0.3158823E-01 |GRAD(Rho)| 0.3788336E-16 GRAD(Rho)x -0.7477019E-17 GRAD(Rho)y -0.3210632E-16 GRAD(Rho)z 0.1866621E-16 Laplacian 0.1285851E+00 (-1/4)Del**2(Rho)) -0.3214628E-01 Diamond 0.2408318E-01 Metallicity 0.1691601E+01 Ellipticity -0.7253103E+01 Gb(Abramov) 0.3049397E-01 Vb(Abramov) -0.2884166E-01 Hb(Abramov) 0.1652313E-02 Ex_ueg -0.7374832E-02 Ec_ueg -0.1425817E-02 Delta_ex -0.8585994E-02 Delta_ec 0.2305537E-02 Delta_et -0.2151905E-01 Pxc 0.5172354E+01 Qxc -0.3724076E+01 3,+1 109 3 -1 2.719950 -1.554355 -0.160677 Rho 0.1123842E+00 |GRAD(Rho)| 0.2792439E-15 GRAD(Rho)x -0.1083965E-15 GRAD(Rho)y -0.2482281E-15 GRAD(Rho)z -0.6789816E-16 Laplacian 0.4782035E+00 (-1/4)Del**2(Rho)) -0.1195509E+00 Diamond 0.6902371E+00 Metallicity 0.3771457E+01 Ellipticity 0.2630643E-01 Gb(Abramov) 0.1548474E+00 Vb(Abramov) -0.1901439E+00 Hb(Abramov) -0.3529654E-01 Ex_ueg -0.4005518E-01 Ec_ueg -0.6081164E-02 Delta_ex -0.4797916E-01 Delta_ec 0.1313683E-01 Delta_et -0.1670858E+00 Pxc 0.6586763E+01 Qxc -0.3652263E+01 3,-1 110 3 -1 3.184148 1.916397 0.070507 Rho 0.1758253E+00 |GRAD(Rho)| 0.8478929E-16 GRAD(Rho)x 0.7670730E-16 GRAD(Rho)y -0.3510105E-16 GRAD(Rho)z 0.8551645E-17 Laplacian 0.6729354E+00 (-1/4)Del**2(Rho)) -0.1682339E+00 Diamond 0.1658188E+01 Metallicity 0.5650787E+01 Ellipticity 0.6448674E-01 Gb(Abramov) 0.2705982E+00 Vb(Abramov) -0.3729625E+00 Hb(Abramov) -0.1023643E+00 Ex_ueg -0.7274900E-01 Ec_ueg -0.1011673E-01 Delta_ex -0.7523857E-01 Delta_ec 0.1651001E-01 Delta_et -0.2245074E+00 Pxc 0.7190962E+01 Qxc -0.4557148E+01 3,-1 111 3 -1 4.423182 1.106567 0.380623 Rho 0.2493791E+00 |GRAD(Rho)| 0.9303878E-15 GRAD(Rho)x 0.9017309E-15 GRAD(Rho)y 0.8985326E-16 GRAD(Rho)z -0.2107825E-15 Laplacian 0.9216673E+00 (-1/4)Del**2(Rho)) -0.2304168E+00 Diamond 0.3383870E+01 Metallicity 0.7387074E+01 Ellipticity 0.5500793E-02 Gb(Abramov) 0.4372955E+00 Vb(Abramov) -0.6441743E+00 Hb(Abramov) -0.2068787E+00 Ex_ueg -0.1159307E+00 Ec_ueg -0.1508987E-01 Delta_ex -0.1123286E+00 Delta_ec 0.1985940E-01 Delta_et -0.2741452E+00 Pxc 0.7682683E+01 Qxc -0.5656195E+01 3,-1 112 3 -1 3.348584 1.219820 1.433959 Rho 0.1987867E+00 |GRAD(Rho)| 0.1623893E-15 GRAD(Rho)x -0.1920393E-16 GRAD(Rho)y -0.2066760E-16 GRAD(Rho)z -0.1599198E-15 Laplacian 0.7419612E+00 (-1/4)Del**2(Rho)) -0.1854903E+00 Diamond 0.2126743E+01 Metallicity 0.6288460E+01 Ellipticity 0.5709661E-01 Gb(Abramov) 0.3180683E+00 Vb(Abramov) -0.4506462E+00 Hb(Abramov) -0.1325780E+00 Ex_ueg -0.8568437E-01 Ec_ueg -0.1163686E-01 Delta_ex -0.8562302E-01 Delta_ec 0.1771714E-01 Delta_et -0.2442150E+00 Pxc 0.7363183E+01 Qxc -0.4832778E+01 3,-1 113 3 -1 -4.208092 -1.108085 -0.234848 Rho 0.2412446E+00 |GRAD(Rho)| 0.1463658E-13 GRAD(Rho)x 0.1258845E-13 GRAD(Rho)y 0.7321997E-14 GRAD(Rho)z -0.1465814E-14 Laplacian 0.8973055E+00 (-1/4)Del**2(Rho)) -0.2243264E+00 Diamond 0.3173957E+01 Metallicity 0.7179632E+01 Ellipticity 0.2778249E-01 Gb(Abramov) 0.4179810E+00 Vb(Abramov) -0.6116357E+00 Hb(Abramov) -0.1936547E+00 Ex_ueg -0.1109163E+00 Ec_ueg -0.1452519E-01 Delta_ex -0.1084569E+00 Delta_ec 0.1960895E-01 Delta_et -0.2708521E+00 Pxc 0.7636130E+01 Qxc -0.5530991E+01 3,-1 114 3 -1 -2.825423 -0.138204 2.429097 Rho 0.1882921E+00 |GRAD(Rho)| 0.1934909E-12 GRAD(Rho)x 0.1261115E-12 GRAD(Rho)y 0.6365047E-13 GRAD(Rho)z 0.1322243E-12 Laplacian 0.6977765E+00 (-1/4)Del**2(Rho)) -0.1744441E+00 Diamond 0.1851660E+01 Metallicity 0.6108723E+01 Ellipticity 0.5359109E-01 Gb(Abramov) 0.2939012E+00 Vb(Abramov) -0.4133583E+00 Hb(Abramov) -0.1194571E+00 Ex_ueg -0.7970666E-01 Ec_ueg -0.1093837E-01 Delta_ex -0.7926110E-01 Delta_ec 0.1661391E-01 Delta_et -0.2269234E+00 Pxc 0.7286888E+01 Qxc -0.4770766E+01 3,-1 115 3 -1 -2.546680 0.314903 3.838682 Rho 0.2364912E+00 |GRAD(Rho)| 0.9236510E-16 GRAD(Rho)x -0.1284780E-16 GRAD(Rho)y -0.3550762E-17 GRAD(Rho)z 0.9139824E-16 Laplacian 0.8286608E+00 (-1/4)Del**2(Rho)) -0.2071652E+00 Diamond 0.2904182E+01 Metallicity 0.7520755E+01 Ellipticity 0.6147367E-02 Gb(Abramov) 0.3977832E+00 Vb(Abramov) -0.5884013E+00 Hb(Abramov) -0.1906180E+00 Ex_ueg -0.1080119E+00 Ec_ueg -0.1419690E-01 Delta_ex -0.9987038E-01 Delta_ec 0.1862735E-01 Delta_et -0.2589319E+00 Pxc 0.7608136E+01 Qxc -0.5361493E+01 3,-1 116 3 -1 -0.720907 0.179500 0.089962 Rho 0.1622168E+00 |GRAD(Rho)| 0.2306726E-15 GRAD(Rho)x 0.2012279E-15 GRAD(Rho)y 0.1734723E-17 GRAD(Rho)z -0.1127570E-15 Laplacian 0.3962875E+00 (-1/4)Del**2(Rho)) -0.9907188E-01 Diamond 0.9000530E+00 Metallicity 0.8390013E+01 Ellipticity 0.1229146E-01 Gb(Abramov) 0.2045837E+00 Vb(Abramov) -0.3100954E+00 Hb(Abramov) -0.1055118E+00 Ex_ueg -0.6534008E-01 Ec_ueg -0.9230100E-02 Delta_ex -0.4354857E-01 Delta_ec 0.1014385E-01 Delta_et -0.1371757E+00 Pxc 0.7079022E+01 Qxc -0.4293100E+01 3,-1 117 3 -1 -0.184106 -2.502422 0.499637 Rho 0.4029172E-01 |GRAD(Rho)| 0.2474971E-14 GRAD(Rho)x 0.8709240E-15 GRAD(Rho)y -0.1729611E-14 GRAD(Rho)z -0.1541238E-14 Laplacian 0.1620949E+00 (-1/4)Del**2(Rho)) -0.4052373E-01 Diamond 0.6116997E-01 Metallicity 0.2013122E+01 Ellipticity 0.6897305E-01 Gb(Abramov) 0.4061235E-01 Vb(Abramov) -0.4070098E-01 Hb(Abramov) -0.8862413E-04 Ex_ueg -0.1020171E-01 Ec_ueg -0.1885719E-02 Delta_ex -0.1263618E-01 Delta_ec 0.4826829E-02 Delta_et -0.4806314E-01 Pxc 0.5409981E+01 Qxc -0.2617905E+01 3,-1 118 3 -1 -0.014237 3.187896 -0.058107 Rho 0.1239652E+00 |GRAD(Rho)| 0.2467400E-12 GRAD(Rho)x -0.5347776E-13 GRAD(Rho)y 0.3978585E-13 GRAD(Rho)z 0.2375666E-12 Laplacian 0.5277006E+00 (-1/4)Del**2(Rho)) -0.1319251E+00 Diamond 0.8677526E+00 Metallicity 0.4024623E+01 Ellipticity 0.2521753E-01 Gb(Abramov) 0.1764416E+00 Vb(Abramov) -0.2209581E+00 Hb(Abramov) -0.4451646E-01 Ex_ueg -0.4565112E-01 Ec_ueg -0.6798391E-02 Delta_ex -0.5432992E-01 Delta_ec 0.1441700E-01 Delta_et -0.1870280E+00 Pxc 0.6714989E+01 Qxc -0.3768462E+01 3,-1 119 3 -1 1.194642 -1.081085 3.098145 Rho 0.1616650E+00 |GRAD(Rho)| 0.1748773E-13 GRAD(Rho)x -0.3538348E-14 GRAD(Rho)y -0.1711332E-13 GRAD(Rho)z -0.6595981E-15 Laplacian 0.6701828E+00 (-1/4)Del**2(Rho)) -0.1675457E+00 Diamond 0.1468815E+01 Metallicity 0.4933024E+01 Ellipticity 0.2504214E-01 Gb(Abramov) 0.2494483E+00 Vb(Abramov) -0.3313509E+00 Hb(Abramov) -0.8190260E-01 Ex_ueg -0.6504388E-01 Ec_ueg -0.9194377E-02 Delta_ex -0.7316081E-01 Delta_ec 0.1641147E-01 Delta_et -0.2199400E+00 Pxc 0.7074311E+01 Qxc -0.4457907E+01 3,-1 120 3 -1 2.253954 -2.387841 -1.275059 Rho 0.2350058E+00 |GRAD(Rho)| 0.1660252E-15 GRAD(Rho)x -0.5149283E-16 GRAD(Rho)y -0.8443224E-16 GRAD(Rho)z 0.1333569E-15 Laplacian 0.8721793E+00 (-1/4)Del**2(Rho)) -0.2180448E+00 Diamond 0.3002198E+01 Metallicity 0.7070853E+01 Ellipticity 0.1802307E-01 Gb(Abramov) 0.4023237E+00 Vb(Abramov) -0.5866026E+00 Hb(Abramov) -0.1842789E+00 Ex_ueg -0.1071083E+00 Ec_ueg -0.1409457E-01 Delta_ex -0.1047711E+00 Delta_ec 0.1933465E-01 Delta_et -0.2673858E+00 Pxc 0.7599265E+01 Qxc -0.5418827E+01 3,-1 121 3 -1 3.280283 0.118248 0.231820 Rho 0.1635792E+00 |GRAD(Rho)| 0.3901173E-15 GRAD(Rho)x -0.1086167E-15 GRAD(Rho)y -0.3654303E-15 GRAD(Rho)z -0.8279239E-16 Laplacian 0.6939850E+00 (-1/4)Del**2(Rho)) -0.1734963E+00 Diamond 0.1542494E+01 Metallicity 0.4858211E+01 Ellipticity 0.2510229E-01 Gb(Abramov) 0.2561444E+00 Vb(Abramov) -0.3387926E+00 Hb(Abramov) -0.8264816E-01 Ex_ueg -0.6607275E-01 Ec_ueg -0.9318369E-02 Delta_ex -0.7598051E-01 Delta_ec 0.1694084E-01 Delta_et -0.2273497E+00 Pxc 0.7090592E+01 Qxc -0.4485049E+01 3,-1 122 3 -1 -2.745240 2.310173 1.443104 Rho 0.2065248E+00 |GRAD(Rho)| 0.1208149E-14 GRAD(Rho)x 0.4548228E-16 GRAD(Rho)y 0.1127936E-14 GRAD(Rho)z 0.4304825E-15 Laplacian 0.7636394E+00 (-1/4)Del**2(Rho)) -0.1909098E+00 Diamond 0.2289121E+01 Metallicity 0.6511463E+01 Ellipticity 0.5572956E-01 Gb(Abramov) 0.3344570E+00 Vb(Abramov) -0.4780041E+00 Hb(Abramov) -0.1435471E+00 Ex_ueg -0.9016017E-01 Ec_ueg -0.1215585E-01 Delta_ex -0.8897007E-01 Delta_ec 0.1801618E-01 Delta_et -0.2490344E+00 Pxc 0.7417022E+01 Qxc -0.4938342E+01 3,-1 123 3 -1 3.030953 -3.071708 -0.247801 Rho 0.2323039E+00 |GRAD(Rho)| 0.1580978E-14 GRAD(Rho)x -0.6857037E-15 GRAD(Rho)y 0.1423991E-14 GRAD(Rho)z -0.3938364E-16 Laplacian 0.8454752E+00 (-1/4)Del**2(Rho)) -0.2113688E+00 Diamond 0.2886007E+01 Metallicity 0.7154948E+01 Ellipticity 0.2931934E-01 Gb(Abramov) 0.3929680E+00 Vb(Abramov) -0.5745672E+00 Hb(Abramov) -0.1815992E+00 Ex_ueg -0.1054696E+00 Ec_ueg -0.1390873E-01 Delta_ex -0.1013465E+00 Delta_ec 0.1896462E-01 Delta_et -0.2628195E+00 Pxc 0.7582976E+01 Qxc -0.5343977E+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 58 117 70 73 74 67 123 86 91 118 93 103 92 66 115 59 65 114 56 100 109 120 105 104 97 94 95 85 107 102 47 58 63 49 122 54 52 43 45 51 113 88 90 119 71 99 76 106 121 111 112 110 80 64 84 82 81 83 116 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 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1.826893 1.729294 2.415594 1.876859 1.872652 1.799773 2.274547 1.739325 1.981406 2.023776 2.266669 1.742018 2.569749 1.723705 1.856564 2.067707 1.790439 2.141296 2.401312 1.873730 1.728602 1.813792 1.861922 1.755988 3.256134 3.187007 3.158597 1.639109 1.762404 1.758389 27 27 25 27 24 23 30 23 24 24 25 30 31 24 23 27 23 27 27 24 23 27 25 21 32 29 25 27 23 22 27 24 25 24 27 21 24 24 27 21 33 27 24 29 24 29 27 25 22 23 24 25 35 35 35 22 25 24 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 Mo O W Mo Mo W W O O W Mo 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 2.3820 -0.6781 2.3971 2.3270 2.2406 2.4693 2.5176 -0.7578 -0.7519 2.3813 2.2960 2.5305 -1.0837 -0.8276 -1.1055 -1.0978 -0.7372 -0.9802 -0.6873 -0.9244 -0.6891 -0.9074 -0.7377 -0.9694 -1.0044 -0.7706 -0.9405 -0.6481 -0.8313 -0.7487 -0.9197 -0.9707 -0.8712 -0.9636 -0.8680 2.1142 -0.7703 -0.8930 -0.9119 -0.9341 -0.6744 1.9063 1.9814 2.1282 1.9686 2.0048 2.0990 2.0735 1.9714 1.9736 2.1315 1.9666 2.0746 1.9341 1.9697 1.9283 1.9295 1.9675 1.9318 1.9822 1.9419 1.9829 1.9479 1.9670 1.9335 1.9273 1.9671 1.9387 1.9827 1.9696 1.9737 1.9554 1.9471 1.9636 1.9478 1.9607 0.8880 1.9670 1.9573 1.9533 1.9510 1.9851 6.1013 4.6629 6.0986 6.0713 6.0868 6.0850 6.0918 4.7491 4.7403 6.1015 6.0824 6.0842 5.1163 4.8222 5.1430 5.1345 4.7330 5.0217 4.6704 4.9533 4.6715 4.9316 4.7342 5.0098 5.0483 4.7679 4.9715 4.6298 4.8319 4.7369 4.9261 4.9887 4.8738 4.9806 4.8779 1.4278 4.7679 4.8987 4.9285 4.9516 4.6541 3.6104 0.0339 3.3483 3.6330 3.6679 3.3183 3.2897 0.0373 0.0379 3.3580 3.6550 3.2833 0.0334 0.0357 0.0342 0.0338 0.0366 0.0267 0.0347 0.0291 0.0347 0.0280 0.0365 0.0262 0.0288 0.0356 0.0303 0.0356 0.0298 0.0381 0.0382 0.0349 0.0338 0.0352 0.0294 10.5701 0.0354 0.0369 0.0300 0.0316 0.0353 0.0000 0.0000 14.0278 0.0000 0.0000 14.0284 14.0274 0.0000 0.0000 14.0277 0.0000 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 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 Mo O W Mo Mo W W O O W Mo 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 3.129794 -0.948188 2.477651 3.151688 3.128076 2.491574 2.467878 -0.785704 -0.777232 2.475211 3.152404 2.470872 -1.218897 -0.966305 -1.103961 -1.123068 -0.795399 -1.078026 -0.954002 -1.087691 -0.956472 -1.175646 -0.798476 -1.113999 -0.969866 -0.808518 -1.036726 -0.933614 -1.091432 -0.773511 -0.886242 -0.924506 -1.118476 -0.919398 -1.069734 2.260410 -0.808216 -0.951267 -1.155777 -0.931031 -0.944175 2.349816 -0.702648 1.942546 2.361192 2.347816 1.953599 1.945592 -0.660400 -0.648836 1.956015 2.368947 1.955393 -0.960809 -0.817041 -0.792980 -0.827155 -0.686602 -0.826016 -0.695891 -0.830931 -0.707586 -0.921176 -0.693440 -0.853453 -0.717977 -0.693718 -0.806991 -0.699449 -0.886371 -0.643803 -0.721781 -0.744733 -0.881648 -0.742607 -0.854744 1.701032 -0.684623 -0.791237 -0.931353 -0.769514 -0.686436 2.387803 -0.676393 2.027268 2.431743 2.433814 2.036286 2.049889 -0.630155 -0.630525 2.038992 2.434441 2.052970 -0.949067 -0.773564 -0.820848 -0.861231 -0.702880 -0.939874 -0.663262 -0.922115 -0.677474 -0.997897 -0.705326 -0.969114 -0.829999 -0.673697 -0.890817 -0.713796 -0.928702 -0.629089 -0.740546 -0.798393 -0.880264 -0.791016 -0.897245 1.712561 -0.656698 -0.807596 -0.989283 -0.813606 -0.645297 1.62384266 -3.05445970 -11.12257833 11.64810447 -12.32662111 -4.78034466 -2.96690489 -10.87017661 -1.57935288 23.19679773 -284.9419 323.2509 -91.8328 -282.0607 -11.5294 -347.1139 Jun10-2024 15:28:09 Nodes: 1 Procs: 1 Jun10-2024 15:28:12 Nodes: 1 Procs: 1 0 Jun10-2024 15:28:17 Nodes: 1 Procs: 1 Jun10-2024 15:28:21 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Jun10-2024 15:28:29 Nodes: 1 Procs: 1 Jun10-2024 15:28:35 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun10-2024 15:28:43 Nodes: 1 Procs: 1 Jun10-2024 15:28:48 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun10-2024 15:29:06 Nodes: 1 Procs: 5 *** (NO TITLE) *** -3 -12.09797201 -12.49978099 -12.35595802 -12.66530156 -12.70436738 -12.71821320 -12.72771820 -12.73840757 -12.74396647 -12.74911031 -12.75147098 -12.75267063 -12.75319507 -12.75405971 -12.75459064 -12.75485311 -12.75502200 -12.75533178 -12.75543768 -12.75568091 -12.75574265 -12.75584991 -12.75588270 -12.75595046 -12.75599525 -12.75604732 -12.75612108 -12.75615635 -12.75617755 -12.75619516 -12.75619761 -12.75620170 GEOMETRY CONVERGED