ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Sep08-2020 11:55:28 Oxygen (TZP, 1s frozen) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.43 0.02 0.48 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 Sep08-2020 11:55:28 Nodes: 1 Procs: 1 Sep08-2020 11:55:28 Nodes: 1 Procs: 1 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Sep08-2020 11:55:29 Oxygen (TZP, 1s frozen) kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 kimik2217 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.23 0.03 1.31 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 Sep08-2020 11:55:28 Nodes: 1 Procs: 1 Sep08-2020 11:55:28 Nodes: 1 Procs: 1 0 Sep08-2020 11:55:29 Nodes: 1 Procs: 1 Sep08-2020 11:55:30 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-11-09 x86_64_linux_intel / intelmpi Sep08-2020 11:55:32 Oxygen (TZP, 1s frozen) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP 1423.0279999999984 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731.765784 7080.770446 579.365586 505.453059 117.011212 333.888645 76.836628 120.564864 145.548977 75.898888 695.846241 66.829957 440.931070 438.063515 451.019313 568.168902 887.670925 2300.779430 7757.694294 28.682550 2263.599104 1947.192046 641.960107 2120.026078 36.659532 8856.085513 18208.310500 805.604861 5152.103354 6089.375587 2576.932701 377.867293 2030.587678 2554.548448 2735.725610 1420.369567 1854.073977 1714.460219 1026.410980 1364.681415 860.886489 741.777570 165.145562 116.919646 0.000000 0.000000 0.000000 0.339221 4.950471 4.372566 3.119141 4.514418 1.550179 0.030931 1.666072 2.570744 7.615703 0.551941 0.349217 17.419535 8.075758 11.028480 4.450528 0.116721 23.383029 0.168857 11.540064 1.695294 10.730467 20.732496 2.423645 105.095112 41.280408 417.550795 35.315122 31.468340 8.733634 25.465268 5.894086 9.375841 11.336338 5.979197 55.830519 5.414049 36.867971 36.855687 38.662209 48.914512 105.146352 272.854433 931.244404 3.540733 283.409707 245.828440 89.575635 314.544653 5.500777 1363.008844 2895.367943 134.489612 896.473822 1066.745494 472.740574 69.461437 438.366703 551.799904 592.515571 307.818383 403.073727 372.823517 235.364628 313.269167 199.282671 172.295181 38.682610 27.442035 -12.319 -9.336 13.504 21.317 -0.004 0.006 -0.006 0.006 0.011 -0.011 0.162 0.193 0.00081772 0.00155443 118.485467 90.387272 1.000000 298.150000 20313.3926 37069.9372 44278.7575 1 NOSYM 298.15 47.634 38.742 120.728 207.104 0.889 0.889 58.093 59.870 2.981 2.981 99.535 105.497 1423.0279999999984 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;6/rA:26nWWWWWWO3OOOO1O1O1OO1O1O1O3OO1O1O1OO1O1O1/rB:;;;;;s1s2s3;s2s5;s1s3;s1s4;s4;s5;s6;s5s6;s2;s1;s6;s4s5s6;s4s6;s1;s2;s3;s2s3;s5;s4;s3;/rC:4.1158,3.5551,6.8559;6.5079,3.9517,10.1917;4.0736,1.9015,9.7077;3.3512,6.6266,8.0979;7.3371,7.0544,9.0437;4.7043,8.6842,10.1743;5.0784,3.4818,8.8143;7.0726,5.1826,8.7715;3.3317,2.1085,7.9083;4.4669,5.426,7.0194;2.2619,5.3879,8.7002;7.7231,7.7355,7.4824;4.3844,8.5836,11.8984;6.6504,8.4864,10.1836;6.3719,5.1666,11.4524;5.4135,2.8882,5.8958;4.5931,10.3646,9.6734;5.1627,7.1064,8.9062;3.023,8.0021,9.4751;2.7493,3.6382,5.7531;8.0294,3.1011,10.3767;2.5973,2.005,10.6533;5.3572,2.5694,11.0056;8.8777,6.9829,9.8877;2.5784,7.471,6.77;4.5708,.2188,9.6146;/R:/0/N:13,17,22,26,11,25,12,24,16,20,15,21,19,14,9,23,10,8,18,7,6,3,4,5,1,2/E:(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)/CRV:1.1,2.1,3.1,4.1,5.1,6.1,7.1,8.1,9.1,10.1,11.1,12.1,19.3,20.3 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 -6.624 -6.619 -6.614 -6.529 -6.471 -6.454 -6.423 -6.420 -6.352 -6.325 -2.362 -2.247 -2.183 -2.130 -1.852 -1.712 -1.583 -1.526 -1.393 -1.337 A A A A A A A A A A A A A A A A A A A A 0.00000000032810 0.00024475009123 0.00022377049004 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 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 4.115822 3.555079 6.855861 6.507856 3.951679 10.191651 4.073633 1.901494 9.707689 3.351193 6.626561 8.097885 7.337087 7.054380 9.043686 4.704308 8.684176 10.174273 5.078446 3.481780 8.814273 7.072553 5.182607 8.771477 3.331685 2.108479 7.908310 4.466916 5.426030 7.019358 2.261943 5.387927 8.700199 7.723093 7.735508 7.482373 4.384385 8.583560 11.898377 6.650431 8.486406 10.183573 6.371895 5.166640 11.452352 5.413456 2.888171 5.895774 4.593093 10.364650 9.673407 5.162748 7.106429 8.906236 3.023049 8.002127 9.475080 2.749346 3.638189 5.753112 8.029418 3.101125 10.376734 2.597283 2.004994 10.653286 5.357169 2.569428 11.005568 8.877728 6.982942 9.887656 2.578386 7.470987 6.770030 4.570826 0.218800 9.614570 1 3 -3 4.115822 3.555079 6.855861 Rho 0.4361416E+07 3,-3 2 3 -3 6.507856 3.951679 10.191651 Rho 0.4361416E+07 3,-3 3 3 -3 4.073633 1.901494 9.707689 Rho 0.4361416E+07 3,-3 4 3 -3 3.351193 6.626561 8.097885 Rho 0.4361416E+07 3,-3 5 3 -3 7.337087 7.054380 9.043686 Rho 0.4361416E+07 3,-3 6 3 -3 4.704308 8.684176 10.174273 Rho 0.4361416E+07 3,-3 7 3 -3 5.078446 3.481780 8.814273 Rho 0.3188339E+03 3,-3 8 3 -3 7.072553 5.182607 8.771477 Rho 0.3189061E+03 3,-3 9 3 -3 3.331685 2.108479 7.908310 Rho 0.3189406E+03 3,-3 10 3 -3 4.466916 5.426030 7.019358 Rho 0.3189094E+03 3,-3 11 3 -3 2.261943 5.387927 8.700199 Rho 0.3192990E+03 3,-3 12 3 -3 7.723093 7.735508 7.482373 Rho 0.3192811E+03 3,-3 13 3 -3 4.384385 8.583560 11.898377 Rho 0.3192547E+03 3,-3 14 3 -3 6.650431 8.486406 10.183573 Rho 0.3189412E+03 3,-3 15 3 -3 6.371895 5.166640 11.452352 Rho 0.3192974E+03 3,-3 16 3 -3 5.413456 2.888171 5.895774 Rho 0.3192813E+03 3,-3 17 3 -3 4.593093 10.364650 9.673407 Rho 0.3192531E+03 3,-3 18 3 -3 5.162748 7.106429 8.906236 Rho 0.3188334E+03 3,-3 19 3 -3 3.023049 8.002127 9.475080 Rho 0.3189554E+03 3,-3 20 3 -3 2.749346 3.638189 5.753112 Rho 0.3192572E+03 3,-3 21 3 -3 8.029418 3.101125 10.376734 Rho 0.3192766E+03 3,-3 22 3 -3 2.597283 2.004994 10.653286 Rho 0.3192552E+03 3,-3 23 3 -3 5.357169 2.569428 11.005568 Rho 0.3189558E+03 3,-3 24 3 -3 8.877728 6.982942 9.887656 Rho 0.3192564E+03 3,-3 25 3 -3 2.578386 7.470987 6.770030 Rho 0.3192767E+03 3,-3 26 3 -3 4.570826 0.218800 9.614570 Rho 0.3192532E+03 3,-3 27 3 -1 4.942669 7.857448 9.508297 Rho 0.1077922E+00 |GRAD(Rho)| 0.1706657E-15 GRAD(Rho)x -0.1090487E-15 GRAD(Rho)y -0.1280714E-17 GRAD(Rho)z -0.1312766E-15 Laplacian 0.3895690E+00 (-1/4)Del**2(Rho)) -0.9739225E-01 Diamond 0.5264115E+00 Metallicity 0.4318582E+01 Ellipticity 0.1059100E+00 Gb(Abramov) 0.1350276E+00 Vb(Abramov) -0.1726629E+00 Hb(Abramov) -0.3763532E-01 Ex_ueg -0.3788800E-01 Ec_ueg -0.5799448E-02 Delta_ex -0.3857556E-01 Delta_ec 0.1057292E-01 Delta_et -0.1331089E+00 Pxc 0.6533036E+01 Qxc -0.3648523E+01 3,-1 28 3 +1 4.100345 7.562838 9.165510 Rho 0.4572453E-01 |GRAD(Rho)| 0.1914514E-13 GRAD(Rho)x 0.8600897E-14 GRAD(Rho)y 0.1130187E-13 GRAD(Rho)z 0.1283856E-13 Laplacian 0.1876583E+00 (-1/4)Del**2(Rho)) -0.4691457E-01 Diamond 0.4857000E-01 Metallicity 0.2146978E+01 Ellipticity -0.4252427E+01 Gb(Abramov) 0.4806381E-01 Vb(Abramov) -0.4921304E-01 Hb(Abramov) -0.1149233E-02 Ex_ueg -0.1207584E-01 Ec_ueg -0.2179941E-02 Delta_ex -0.1337179E-01 Delta_ec 0.2502531E-02 Delta_et -0.2512145E-01 Pxc 0.5539526E+01 Qxc -0.5343307E+01 3,+1 29 3 -1 4.531468 8.628413 11.106979 Rho 0.2322628E+00 |GRAD(Rho)| 0.2234979E-14 GRAD(Rho)x 0.2752789E-15 GRAD(Rho)y 0.9322783E-16 GRAD(Rho)z -0.2216001E-14 Laplacian 0.8462955E+00 (-1/4)Del**2(Rho)) -0.2115739E+00 Diamond 0.2878857E+01 Metallicity 0.7145906E+01 Ellipticity 0.2561342E-01 Gb(Abramov) 0.3930304E+00 Vb(Abramov) -0.5744870E+00 Hb(Abramov) -0.1814566E+00 Ex_ueg -0.1054447E+00 Ec_ueg -0.1390590E-01 Delta_ex -0.1013882E+00 Delta_ec 0.1889131E-01 Delta_et -0.2614113E+00 Pxc 0.7582727E+01 Qxc -0.5366923E+01 3,-1 30 3 -1 5.730545 5.305054 7.953451 Rho 0.6436196E-02 |GRAD(Rho)| 0.1962644E-16 GRAD(Rho)x -0.1715272E-16 GRAD(Rho)y -0.9363529E-17 GRAD(Rho)z 0.1818129E-17 Laplacian 0.2574746E-01 (-1/4)Del**2(Rho)) -0.6436866E-02 Diamond 0.1042680E-02 Metallicity 0.5960200E+00 Ellipticity 0.4487856E+00 Gb(Abramov) 0.4930660E-02 Vb(Abramov) -0.3424455E-02 Hb(Abramov) 0.1506205E-02 Ex_ueg -0.8842140E-03 Ec_ueg -0.2092323E-03 Delta_ex -0.1477483E-02 Delta_ec 0.1046779E-02 Delta_et -0.6039570E-02 Pxc 0.4225993E+01 Qxc -0.1411457E+01 3,-1 31 3 +1 5.628829 4.993469 8.075055 Rho 0.6168408E-02 |GRAD(Rho)| 0.7643132E-14 GRAD(Rho)x -0.2653317E-14 GRAD(Rho)y -0.6454890E-14 GRAD(Rho)z 0.3116370E-14 Laplacian 0.2588386E-01 (-1/4)Del**2(Rho)) -0.6470966E-02 Diamond 0.6435381E-03 Metallicity 0.5523392E+00 Ellipticity -0.1744172E+01 Gb(Abramov) 0.4909672E-02 Vb(Abramov) -0.3348378E-02 Hb(Abramov) 0.1561294E-02 Ex_ueg -0.8355052E-03 Ec_ueg -0.1975356E-03 Delta_ex -0.1230728E-02 Delta_ec 0.6181927E-03 Delta_et -0.3652655E-02 Pxc 0.4229644E+01 Qxc -0.1990848E+01 3,+1 32 3 +1 5.654451 5.609869 8.095406 Rho 0.6178403E-02 |GRAD(Rho)| 0.1158588E-15 GRAD(Rho)x -0.2705690E-16 GRAD(Rho)y 0.9670258E-16 GRAD(Rho)z 0.5779091E-16 Laplacian 0.2592310E-01 (-1/4)Del**2(Rho)) -0.6480774E-02 Diamond 0.6482040E-03 Metallicity 0.5529934E+00 Ellipticity -0.1755006E+01 Gb(Abramov) 0.4917820E-02 Vb(Abramov) -0.3354866E-02 Hb(Abramov) 0.1562954E-02 Ex_ueg -0.8373107E-03 Ec_ueg -0.1979715E-03 Delta_ex -0.1234623E-02 Delta_ec 0.6219815E-03 Delta_et -0.3675286E-02 Pxc 0.4229451E+01 Qxc -0.1984984E+01 3,+1 33 3 +1 6.027855 7.697975 9.474438 Rho 0.4193220E-01 |GRAD(Rho)| 0.8750912E-16 GRAD(Rho)x -0.3215358E-16 GRAD(Rho)y -0.7995814E-16 GRAD(Rho)z -0.1518848E-16 Laplacian 0.1740233E+00 (-1/4)Del**2(Rho)) -0.4350582E-01 Diamond 0.3966686E-01 Metallicity 0.2004096E+01 Ellipticity -0.3222200E+01 Gb(Abramov) 0.4353552E-01 Vb(Abramov) -0.4356522E-01 Hb(Abramov) -0.2969772E-04 Ex_ueg -0.1075925E-01 Ec_ueg -0.1974026E-02 Delta_ex -0.1208442E-01 Delta_ec 0.2294106E-02 Delta_et -0.2266347E-01 Pxc 0.5450409E+01 Qxc -0.5267594E+01 3,+1 34 3 -1 4.309617 6.873511 8.519015 Rho 0.1130850E+00 |GRAD(Rho)| 0.1652236E-11 GRAD(Rho)x -0.1145983E-11 GRAD(Rho)y 0.9401651E-12 GRAD(Rho)z 0.7298592E-12 Laplacian 0.4328081E+00 (-1/4)Del**2(Rho)) -0.1082020E+00 Diamond 0.6204484E+00 Metallicity 0.4210430E+01 Ellipticity 0.1015156E+00 Gb(Abramov) 0.1480642E+00 Vb(Abramov) -0.1879264E+00 Hb(Abramov) -0.3986217E-01 Ex_ueg -0.4038859E-01 Ec_ueg -0.6124297E-02 Delta_ex -0.4335824E-01 Delta_ec 0.1164075E-01 Delta_et -0.1478837E+00 Pxc 0.6594812E+01 Qxc -0.3724695E+01 3,-1 35 3 -1 3.940418 5.981540 7.532925 Rho 0.1346276E+00 |GRAD(Rho)| 0.3483011E-13 GRAD(Rho)x -0.1551495E-13 GRAD(Rho)y -0.2027591E-13 GRAD(Rho)z -0.2369199E-13 Laplacian 0.5381585E+00 (-1/4)Del**2(Rho)) -0.1345396E+00 Diamond 0.9669741E+00 Metallicity 0.4528210E+01 Ellipticity 0.3502957E-01 Gb(Abramov) 0.1912303E+00 Vb(Abramov) -0.2479211E+00 Hb(Abramov) -0.5669072E-01 Ex_ueg -0.5096013E-01 Ec_ueg -0.7466845E-02 Delta_ex -0.5639434E-01 Delta_ec 0.1420992E-01 Delta_et -0.1865289E+00 Pxc 0.6824854E+01 Qxc -0.3968660E+01 3,-1 36 3 -1 5.889331 3.218792 10.606948 Rho 0.1343680E+00 |GRAD(Rho)| 0.5490922E-15 GRAD(Rho)x 0.3017741E-15 GRAD(Rho)y 0.3415372E-15 GRAD(Rho)z -0.3062465E-15 Laplacian 0.5077546E+00 (-1/4)Del**2(Rho)) -0.1269387E+00 Diamond 0.9127141E+00 Metallicity 0.4783942E+01 Ellipticity 0.7784441E-01 Gb(Abramov) 0.1858370E+00 Vb(Abramov) -0.2447353E+00 Hb(Abramov) -0.5889832E-01 Ex_ueg -0.5082917E-01 Ec_ueg -0.7450484E-02 Delta_ex -0.5321213E-01 Delta_ec 0.1346446E-01 Delta_et -0.1767878E+00 Pxc 0.6822265E+01 Qxc -0.3952044E+01 3,-1 37 3 -1 5.757271 3.710268 9.460718 Rho 0.1133706E+00 |GRAD(Rho)| 0.1254624E-15 GRAD(Rho)x 0.6863000E-16 GRAD(Rho)y 0.8985326E-16 GRAD(Rho)z 0.5437952E-16 Laplacian 0.4340371E+00 (-1/4)Del**2(Rho)) -0.1085093E+00 Diamond 0.6241453E+00 Metallicity 0.4216191E+01 Ellipticity 0.1014546E+00 Gb(Abramov) 0.1485888E+00 Vb(Abramov) -0.1886684E+00 Hb(Abramov) -0.4007955E-01 Ex_ueg -0.4052461E-01 Ec_ueg -0.6141880E-02 Delta_ex -0.4350801E-01 Delta_ec 0.1166816E-01 Delta_et -0.1483012E+00 Pxc 0.6598080E+01 Qxc -0.3728781E+01 3,-1 38 3 +1 5.237981 3.017861 9.893871 Rho 0.4570219E-01 |GRAD(Rho)| 0.2045958E-15 GRAD(Rho)x 0.5740801E-17 GRAD(Rho)y 0.5214824E-16 GRAD(Rho)z -0.1977551E-15 Laplacian 0.1871766E+00 (-1/4)Del**2(Rho)) -0.4679416E-01 Diamond 0.4826100E-01 Metallicity 0.2150749E+01 Ellipticity -0.4203839E+01 Gb(Abramov) 0.4796986E-01 Vb(Abramov) -0.4914556E-01 Hb(Abramov) -0.1175699E-02 Ex_ueg -0.1206797E-01 Ec_ueg -0.2178721E-02 Delta_ex -0.1332826E-01 Delta_ec 0.2482968E-02 Delta_et -0.2491672E-01 Pxc 0.5539018E+01 Qxc -0.5367874E+01 3,+1 39 3 -1 6.955826 7.807518 9.645069 Rho 0.1406018E+00 |GRAD(Rho)| 0.4512294E-15 GRAD(Rho)x 0.3141950E-15 GRAD(Rho)y -0.2649519E-15 GRAD(Rho)z -0.1862524E-15 Laplacian 0.5214290E+00 (-1/4)Del**2(Rho)) -0.1303572E+00 Diamond 0.9909044E+00 Metallicity 0.5024230E+01 Ellipticity 0.7687934E-01 Gb(Abramov) 0.1960623E+00 Vb(Abramov) -0.2617674E+00 Hb(Abramov) -0.6570506E-01 Ex_ueg -0.5399741E-01 Ec_ueg -0.7844636E-02 Delta_ex -0.5526055E-01 Delta_ec 0.1369897E-01 Delta_et -0.1812008E+00 Pxc 0.6883355E+01 Qxc -0.4033920E+01 3,-1 40 3 -1 2.933646 7.084737 7.379129 Rho 0.2347558E+00 |GRAD(Rho)| 0.7086699E-14 GRAD(Rho)x 0.3067479E-14 GRAD(Rho)y -0.3316954E-14 GRAD(Rho)z 0.5459825E-14 Laplacian 0.8489249E+00 (-1/4)Del**2(Rho)) -0.2122312E+00 Diamond 0.2932210E+01 Metallicity 0.7251666E+01 Ellipticity 0.2490108E-01 Gb(Abramov) 0.3979925E+00 Vb(Abramov) -0.5837537E+00 Hb(Abramov) -0.1857612E+00 Ex_ueg -0.1069564E+00 Ec_ueg -0.1407735E-01 Delta_ex -0.1020250E+00 Delta_ec 0.1896010E-01 Delta_et -0.2627766E+00 Pxc 0.7597766E+01 Qxc -0.5381041E+01 3,-1 41 3 +1 4.222753 2.897665 8.222615 Rho 0.4177724E-01 |GRAD(Rho)| 0.8410813E-12 GRAD(Rho)x -0.6378853E-12 GRAD(Rho)y -0.4230676E-12 GRAD(Rho)z -0.3486171E-12 Laplacian 0.1732211E+00 (-1/4)Del**2(Rho)) -0.4330528E-01 Diamond 0.3922554E-01 Metallicity 0.2000991E+01 Ellipticity -0.3194800E+01 Gb(Abramov) 0.4331243E-01 Vb(Abramov) -0.4331959E-01 Hb(Abramov) -0.7155569E-05 Ex_ueg -0.1070627E-01 Ec_ueg -0.1965664E-02 Delta_ex -0.1201302E-01 Delta_ec 0.2278053E-02 Delta_et -0.2248785E-01 Pxc 0.5446641E+01 Qxc -0.5273374E+01 3,+1 42 3 -1 3.274847 1.958795 10.219051 Rho 0.2323580E+00 |GRAD(Rho)| 0.9423662E-15 GRAD(Rho)x 0.9254750E-15 GRAD(Rho)y -0.1395978E-15 GRAD(Rho)z -0.1098297E-15 Laplacian 0.8462904E+00 (-1/4)Del**2(Rho)) -0.2115726E+00 Diamond 0.2880387E+01 Metallicity 0.7150828E+01 Ellipticity 0.2544378E-01 Gb(Abramov) 0.3932016E+00 Vb(Abramov) -0.5748307E+00 Hb(Abramov) -0.1816290E+00 Ex_ueg -0.1055023E+00 Ec_ueg -0.1391244E-01 Delta_ex -0.1013991E+00 Delta_ec 0.1889021E-01 Delta_et -0.2614060E+00 Pxc 0.7583304E+01 Qxc -0.5367813E+01 3,-1 43 3 -1 3.694509 2.025608 8.750053 Rho 0.1397014E+00 |GRAD(Rho)| 0.7140150E-15 GRAD(Rho)x 0.3169055E-15 GRAD(Rho)y -0.3316303E-16 GRAD(Rho)z 0.6389746E-15 Laplacian 0.5211777E+00 (-1/4)Del**2(Rho)) -0.1302944E+00 Diamond 0.9895008E+00 Metallicity 0.4973116E+01 Ellipticity 0.6779023E-01 Gb(Abramov) 0.1948578E+00 Vb(Abramov) -0.2594212E+00 Hb(Abramov) -0.6456340E-01 Ex_ueg -0.5353684E-01 Ec_ueg -0.7787550E-02 Delta_ex -0.5522115E-01 Delta_ec 0.1384443E-01 Delta_et -0.1832094E+00 Pxc 0.6874670E+01 Qxc -0.3988692E+01 3,-1 44 3 -1 4.343431 0.991412 9.656795 Rho 0.2319398E+00 |GRAD(Rho)| 0.1512924E-13 GRAD(Rho)x -0.7921262E-14 GRAD(Rho)y -0.1112435E-13 GRAD(Rho)z -0.6511251E-14 Laplacian 0.8423424E+00 (-1/4)Del**2(Rho)) -0.2105856E+00 Diamond 0.2864138E+01 Metallicity 0.7162807E+01 Ellipticity 0.2423981E-01 Gb(Abramov) 0.3917877E+00 Vb(Abramov) -0.5729899E+00 Hb(Abramov) -0.1812021E+00 Ex_ueg -0.1052492E+00 Ec_ueg -0.1388371E-01 Delta_ex -0.1008977E+00 Delta_ec 0.1884575E-01 Delta_et -0.2609132E+00 Pxc 0.7580766E+01 Qxc -0.5353871E+01 3,-1 45 3 -1 6.199119 7.072825 8.965597 Rho 0.7914693E-01 |GRAD(Rho)| 0.5649798E-15 GRAD(Rho)x -0.5641307E-15 GRAD(Rho)y 0.3096122E-16 GRAD(Rho)z 0.3239901E-18 Laplacian 0.3203413E+00 (-1/4)Del**2(Rho)) -0.8008533E-01 Diamond 0.2954548E+00 Metallicity 0.3138511E+01 Ellipticity 0.3677429E-01 Gb(Abramov) 0.9528167E-01 Vb(Abramov) -0.1104780E+00 Hb(Abramov) -0.1519633E-01 Ex_ueg -0.2509750E-01 Ec_ueg -0.4080253E-02 Delta_ex -0.2947606E-01 Delta_ec 0.9187405E-02 Delta_et -0.1084434E+00 Pxc 0.6150967E+01 Qxc -0.3208312E+01 3,-1 46 3 -1 6.801517 4.612826 9.443657 Rho 0.1343745E+00 |GRAD(Rho)| 0.7377385E-14 GRAD(Rho)x -0.1869327E-14 GRAD(Rho)y -0.4786834E-14 GRAD(Rho)z 0.5293170E-14 Laplacian 0.5381068E+00 (-1/4)Del**2(Rho)) -0.1345267E+00 Diamond 0.9648725E+00 Metallicity 0.4514461E+01 Ellipticity 0.3488491E-01 Gb(Abramov) 0.1909037E+00 Vb(Abramov) -0.2472808E+00 Hb(Abramov) -0.5637704E-01 Ex_ueg -0.5083242E-01 Ec_ueg -0.7450889E-02 Delta_ex -0.5636532E-01 Delta_ec 0.1421856E-01 Delta_et -0.1865932E+00 Pxc 0.6822329E+01 Qxc -0.3964206E+01 3,-1 47 3 -1 7.187573 6.055949 8.914739 Rho 0.1537679E+00 |GRAD(Rho)| 0.5366741E-15 GRAD(Rho)x 0.2672626E-15 GRAD(Rho)y 0.4129726E-15 GRAD(Rho)z 0.2145772E-15 Laplacian 0.6026727E+00 (-1/4)Del**2(Rho)) -0.1506682E+00 Diamond 0.1266542E+01 Metallicity 0.5046316E+01 Ellipticity 0.2173096E-01 Gb(Abramov) 0.2271653E+00 Vb(Abramov) -0.3036625E+00 Hb(Abramov) -0.7649716E-01 Ex_ueg -0.6084235E-01 Ec_ueg -0.8685149E-02 Delta_ex -0.6519779E-01 Delta_ec 0.1533949E-01 Delta_et -0.2052348E+00 Pxc 0.7005332E+01 Qxc -0.4250323E+01 3,-1 48 3 -1 2.762154 5.956397 8.424503 Rho 0.2331285E+00 |GRAD(Rho)| 0.7253076E-13 GRAD(Rho)x 0.4440605E-13 GRAD(Rho)y 0.5128027E-13 GRAD(Rho)z -0.2567388E-13 Laplacian 0.8471639E+00 (-1/4)Del**2(Rho)) -0.2117910E+00 Diamond 0.2906915E+01 Metallicity 0.7182981E+01 Ellipticity 0.1875963E-01 Gb(Abramov) 0.3947424E+00 Vb(Abramov) -0.5776939E+00 Hb(Abramov) -0.1829514E+00 Ex_ueg -0.1059690E+00 Ec_ueg -0.1396540E-01 Delta_ex -0.1016579E+00 Delta_ec 0.1901043E-01 Delta_et -0.2636126E+00 Pxc 0.7587969E+01 Qxc -0.5347482E+01 3,-1 49 3 -1 5.734287 8.565013 10.164567 Rho 0.1401527E+00 |GRAD(Rho)| 0.9401976E-15 GRAD(Rho)x 0.8310952E-15 GRAD(Rho)y -0.3627910E-15 GRAD(Rho)z 0.2482641E-15 Laplacian 0.5222874E+00 (-1/4)Del**2(Rho)) -0.1305718E+00 Diamond 0.9957915E+00 Metallicity 0.4989299E+01 Ellipticity 0.6809916E-01 Gb(Abramov) 0.1956249E+00 Vb(Abramov) -0.2606780E+00 Hb(Abramov) -0.6505306E-01 Ex_ueg -0.5376758E-01 Ec_ueg -0.7816158E-02 Delta_ex -0.5538560E-01 Delta_ec 0.1386965E-01 Delta_et -0.1836495E+00 Pxc 0.6879029E+01 Qxc -0.3993293E+01 3,-1 50 3 -1 7.331222 3.490284 10.291229 Rho 0.2348571E+00 |GRAD(Rho)| 0.5130519E-15 GRAD(Rho)x -0.1495115E-15 GRAD(Rho)y 0.6402214E-16 GRAD(Rho)z -0.4865899E-15 Laplacian 0.8485965E+00 (-1/4)Del**2(Rho)) -0.2121491E+00 Diamond 0.2932871E+01 Metallicity 0.7259692E+01 Ellipticity 0.2463855E-01 Gb(Abramov) 0.3981223E+00 Vb(Abramov) -0.5840955E+00 Hb(Abramov) -0.1859732E+00 Ex_ueg -0.1070180E+00 Ec_ueg -0.1408433E-01 Delta_ex -0.1019985E+00 Delta_ec 0.1895303E-01 Delta_et -0.2626948E+00 Pxc 0.7598374E+01 Qxc -0.5381647E+01 3,-1 51 3 -1 3.820069 8.311610 9.794699 Rho 0.1443985E+00 |GRAD(Rho)| 0.4493436E-13 GRAD(Rho)x 0.1313763E-13 GRAD(Rho)y 0.4272829E-13 GRAD(Rho)z -0.4559897E-14 Laplacian 0.5373057E+00 (-1/4)Del**2(Rho)) -0.1343264E+00 Diamond 0.1058646E+01 Metallicity 0.5097172E+01 Ellipticity 0.7891601E-01 Gb(Abramov) 0.2036651E+00 Vb(Abramov) -0.2730038E+00 Hb(Abramov) -0.6933868E-01 Ex_ueg -0.5595022E-01 Ec_ueg -0.8085904E-02 Delta_ex -0.5735897E-01 Delta_ec 0.1410669E-01 Delta_et -0.1875264E+00 Pxc 0.6919476E+01 Qxc -0.4066083E+01 3,-1 52 3 -1 4.759862 2.266575 10.385891 Rho 0.1446345E+00 |GRAD(Rho)| 0.2333528E-15 GRAD(Rho)x -0.4698661E-16 GRAD(Rho)y 0.1863744E-15 GRAD(Rho)z 0.1323269E-15 Laplacian 0.5383635E+00 (-1/4)Del**2(Rho)) -0.1345909E+00 Diamond 0.1062836E+01 Metallicity 0.5101023E+01 Ellipticity 0.7903162E-01 Gb(Abramov) 0.2041525E+00 Vb(Abramov) -0.2737140E+00 Hb(Abramov) -0.6956158E-01 Ex_ueg -0.5607219E-01 Ec_ueg -0.8100934E-02 Delta_ex -0.5749499E-01 Delta_ec 0.1412929E-01 Delta_et -0.1878741E+00 Pxc 0.6921695E+01 Qxc -0.4069206E+01 3,-1 53 3 -1 4.602348 2.729563 9.240634 Rho 0.1079419E+00 |GRAD(Rho)| 0.1317539E-13 GRAD(Rho)x -0.6526284E-14 GRAD(Rho)y -0.9863949E-14 GRAD(Rho)z 0.5805259E-14 Laplacian 0.3900059E+00 (-1/4)Del**2(Rho)) -0.9750148E-01 Diamond 0.5278474E+00 Metallicity 0.4323735E+01 Ellipticity 0.1062669E+00 Gb(Abramov) 0.1352627E+00 Vb(Abramov) -0.1730240E+00 Hb(Abramov) -0.3776126E-01 Ex_ueg -0.3795818E-01 Ec_ueg -0.5808608E-02 Delta_ex -0.3863090E-01 Delta_ec 0.1058045E-01 Delta_et -0.1332368E+00 Pxc 0.6534815E+01 Qxc -0.3651160E+01 3,-1 54 3 -1 4.817681 3.193218 6.334474 Rho 0.2384431E+00 |GRAD(Rho)| 0.2181858E-14 GRAD(Rho)x -0.1678453E-14 GRAD(Rho)y 0.1032865E-14 GRAD(Rho)z 0.9362086E-15 Laplacian 0.8445999E+00 (-1/4)Del**2(Rho)) -0.2111500E+00 Diamond 0.2983804E+01 Metallicity 0.7480606E+01 Ellipticity 0.8547655E-02 Gb(Abramov) 0.4040216E+00 Vb(Abramov) -0.5968932E+00 Hb(Abramov) -0.1928716E+00 Ex_ueg -0.1092022E+00 Ec_ueg -0.1433156E-01 Delta_ex -0.1019790E+00 Delta_ec 0.1888566E-01 Delta_et -0.2623797E+00 Pxc 0.7619703E+01 Qxc -0.5399810E+01 3,-1 55 3 -1 3.709206 2.794037 7.428803 Rho 0.1411533E+00 |GRAD(Rho)| 0.1682062E-12 GRAD(Rho)x 0.5943326E-13 GRAD(Rho)y 0.1207956E-12 GRAD(Rho)z -0.1008437E-12 Laplacian 0.5237100E+00 (-1/4)Del**2(Rho)) -0.1309275E+00 Diamond 0.1000074E+01 Metallicity 0.5035089E+01 Ellipticity 0.7652129E-01 Gb(Abramov) 0.1971569E+00 Vb(Abramov) -0.2633864E+00 Hb(Abramov) -0.6622943E-01 Ex_ueg -0.5427997E-01 Ec_ueg -0.7879623E-02 Delta_ex -0.5555663E-01 Delta_ec 0.1374866E-01 Delta_et -0.1819735E+00 Pxc 0.6888651E+01 Qxc -0.4040875E+01 3,-1 56 3 -1 3.375580 3.599318 6.263002 Rho 0.2308067E+00 |GRAD(Rho)| 0.2810060E-15 GRAD(Rho)x 0.1948311E-15 GRAD(Rho)y -0.1932150E-15 GRAD(Rho)z -0.6060690E-16 Laplacian 0.8793238E+00 (-1/4)Del**2(Rho)) -0.2198310E+00 Diamond 0.2944865E+01 Metallicity 0.6805785E+01 Ellipticity 0.2107144E-01 Gb(Abramov) 0.3959077E+00 Vb(Abramov) -0.5719844E+00 Hb(Abramov) -0.1760767E+00 Ex_ueg -0.1045642E+00 Ec_ueg -0.1380592E-01 Delta_ex -0.1050395E+00 Delta_ec 0.1942636E-01 Delta_et -0.2677410E+00 Pxc 0.7573864E+01 Qxc -0.5407059E+01 3,-1 57 3 -1 4.291239 4.552839 6.956927 Rho 0.1535429E+00 |GRAD(Rho)| 0.2687260E-15 GRAD(Rho)x -0.1223387E-15 GRAD(Rho)y 0.2003064E-15 GRAD(Rho)z -0.1308598E-15 Laplacian 0.6013373E+00 (-1/4)Del**2(Rho)) -0.1503343E+00 Diamond 0.1261194E+01 Metallicity 0.5045196E+01 Ellipticity 0.2198975E-01 Gb(Abramov) 0.2266339E+00 Vb(Abramov) -0.3029335E+00 Hb(Abramov) -0.7629959E-01 Ex_ueg -0.6072369E-01 Ec_ueg -0.8670697E-02 Delta_ex -0.6502678E-01 Delta_ec 0.1530554E-01 Delta_et -0.2047264E+00 Pxc 0.7003323E+01 Qxc -0.4248577E+01 3,-1 58 3 -1 6.433376 4.609055 10.873689 Rho 0.2330263E+00 |GRAD(Rho)| 0.1577217E-14 GRAD(Rho)x -0.3840786E-16 GRAD(Rho)y -0.1245369E-14 GRAD(Rho)z -0.9670541E-15 Laplacian 0.8478388E+00 (-1/4)Del**2(Rho)) -0.2119597E+00 Diamond 0.2906981E+01 Metallicity 0.7172018E+01 Ellipticity 0.1949285E-01 Gb(Abramov) 0.3946696E+00 Vb(Abramov) -0.5773795E+00 Hb(Abramov) -0.1827099E+00 Ex_ueg -0.1059071E+00 Ec_ueg -0.1395837E-01 Delta_ex -0.1017233E+00 Delta_ec 0.1902093E-01 Delta_et -0.2637232E+00 Pxc 0.7587351E+01 Qxc -0.5347968E+01 3,-1 59 3 -1 7.547808 7.423953 8.198425 Rho 0.2384082E+00 |GRAD(Rho)| 0.5513572E-15 GRAD(Rho)x -0.5027988E-16 GRAD(Rho)y 0.4131894E-15 GRAD(Rho)z -0.3615814E-15 Laplacian 0.8442797E+00 (-1/4)Del**2(Rho)) -0.2110699E+00 Diamond 0.2982367E+01 Metallicity 0.7481619E+01 Ellipticity 0.8466813E-02 Gb(Abramov) 0.4039041E+00 Vb(Abramov) -0.5967382E+00 Hb(Abramov) -0.1928342E+00 Ex_ueg -0.1091809E+00 Ec_ueg -0.1432915E-01 Delta_ex -0.1019376E+00 Delta_ec 0.1888142E-01 Delta_et -0.2623283E+00 Pxc 0.7619498E+01 Qxc -0.5398833E+01 3,-1 60 3 -1 8.167432 7.016458 9.502685 Rho 0.2306814E+00 |GRAD(Rho)| 0.1824858E-14 GRAD(Rho)x -0.1737651E-14 GRAD(Rho)y -0.3378645E-16 GRAD(Rho)z -0.5563583E-15 Laplacian 0.8791950E+00 (-1/4)Del**2(Rho)) -0.2197988E+00 Diamond 0.2942492E+01 Metallicity 0.6800625E+01 Ellipticity 0.2121230E-01 Gb(Abramov) 0.3956607E+00 Vb(Abramov) -0.5715226E+00 Hb(Abramov) -0.1758619E+00 Ex_ueg -0.1044885E+00 Ec_ueg -0.1379732E-01 Delta_ex -0.1050092E+00 Delta_ec 0.1942642E-01 Delta_et -0.2677352E+00 Pxc 0.7573099E+01 Qxc -0.5405482E+01 3,-1 61 3 -1 3.195474 7.356163 8.829664 Rho 0.1344439E+00 |GRAD(Rho)| 0.3573712E-15 GRAD(Rho)x 0.1469094E-16 GRAD(Rho)y -0.3363466E-15 GRAD(Rho)z -0.1198721E-15 Laplacian 0.5077634E+00 (-1/4)Del**2(Rho)) -0.1269409E+00 Diamond 0.9133426E+00 Metallicity 0.4788363E+01 Ellipticity 0.7801475E-01 Gb(Abramov) 0.1859337E+00 Vb(Abramov) -0.2449266E+00 Hb(Abramov) -0.5899287E-01 Ex_ueg -0.5086745E-01 Ec_ueg -0.7455267E-02 Delta_ex -0.5322022E-01 Delta_ec 0.1346273E-01 Delta_et -0.1767810E+00 Pxc 0.6823022E+01 Qxc -0.3953151E+01 3,-1 62 3 -1 4.644304 9.593069 9.902385 Rho 0.2319627E+00 |GRAD(Rho)| 0.5419020E-12 GRAD(Rho)x 0.5327721E-13 GRAD(Rho)y -0.5155462E-12 GRAD(Rho)z 0.1582134E-12 Laplacian 0.8421465E+00 (-1/4)Del**2(Rho)) -0.2105366E+00 Diamond 0.2863958E+01 Metallicity 0.7165653E+01 Ellipticity 0.2404368E-01 Gb(Abramov) 0.3917965E+00 Vb(Abramov) -0.5730563E+00 Hb(Abramov) -0.1812598E+00 Ex_ueg -0.1052630E+00 Ec_ueg -0.1388529E-01 Delta_ex -0.1008777E+00 Delta_ec 0.1884227E-01 Delta_et -0.2608722E+00 Pxc 0.7580905E+01 Qxc -0.5353795E+01 3,-1 63 3 -1 4.624988 3.525757 7.878457 Rho 0.7834587E-01 |GRAD(Rho)| 0.3645057E-15 GRAD(Rho)x 0.8608396E-16 GRAD(Rho)y 0.1443238E-17 GRAD(Rho)z 0.3541919E-15 Laplacian 0.3169572E+00 (-1/4)Del**2(Rho)) -0.7923931E-01 Diamond 0.2884545E+00 Metallicity 0.3118693E+01 Ellipticity 0.3580070E-01 Gb(Abramov) 0.9401339E-01 Vb(Abramov) -0.1087875E+00 Hb(Abramov) -0.1477408E-01 Ex_ueg -0.2475938E-01 Ec_ueg -0.4033222E-02 Delta_ex -0.2909047E-01 Delta_ec 0.9096983E-02 Delta_et -0.1071233E+00 Pxc 0.6138861E+01 Qxc -0.3197816E+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 63 55 57 54 56 37 46 58 50 36 53 43 42 52 44 35 48 34 61 40 47 59 39 45 60 29 49 62 27 51 30 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 8 7 9 10 16 20 7 8 15 21 23 7 9 22 23 26 10 11 18 19 25 8 12 14 18 24 13 14 17 18 19 10 2.183437 1.953247 1.910616 1.746535 1.757902 2.039899 1.962387 1.756127 1.752955 1.974122 2.074883 1.957318 1.756268 1.943731 1.757080 1.961972 1.755979 2.040940 1.973962 1.753137 1.909871 1.746606 1.954876 2.179301 1.758114 1.756418 1.956168 1.757051 2.075421 1.944400 3.149369 2.183858 1.953718 1.911060 1.746601 1.757931 2.040050 1.962644 1.756134 1.752962 1.974577 2.074899 1.957918 1.756280 1.944124 1.757088 1.962219 1.755988 2.041092 1.974422 1.753143 1.910319 1.746668 1.955345 2.179718 1.758144 1.756424 1.956764 1.757063 2.075436 1.944754 3.153553 25 23 23 21 21 25 23 21 21 23 25 23 21 25 21 23 21 24 23 20 23 21 23 25 21 20 23 25 25 23 33 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 W W W W W W O O O O O O O O O O O O O O O O O O O O 2.3560 2.4106 2.3273 2.4112 2.3588 2.3280 -1.1548 -0.9815 -0.9995 -0.9806 -0.8271 -0.8214 -0.8378 -0.9994 -0.8272 -0.8209 -0.8391 -1.1555 -0.9919 -0.8207 -0.8229 -0.8372 -0.9917 -0.8215 -0.8224 -0.8389 2.1193 2.1049 2.1115 2.1051 2.1186 2.1115 1.9247 1.9392 1.9391 1.9396 1.9662 1.9613 1.9567 1.9391 1.9658 1.9613 1.9564 1.9246 1.9397 1.9566 1.9604 1.9568 1.9397 1.9565 1.9604 1.9564 6.1213 6.1212 6.1357 6.1208 6.1204 6.1354 5.1962 5.0078 5.0261 5.0063 4.8255 4.8256 4.8480 5.0259 4.8261 4.8251 4.8497 5.1970 5.0178 4.8315 4.8289 4.8474 5.0176 4.8323 4.8285 4.8495 3.3759 3.3360 3.3986 3.3355 3.3747 3.3982 0.0339 0.0345 0.0343 0.0347 0.0354 0.0345 0.0330 0.0343 0.0353 0.0345 0.0330 0.0339 0.0344 0.0327 0.0336 0.0330 0.0344 0.0327 0.0336 0.0330 14.0275 14.0274 14.0269 14.0274 14.0275 14.0269 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 W W W W W W O O O O O O O O O O O O O O O O O O O O 2.431094 2.427716 2.398408 2.427255 2.431773 2.398458 -1.062751 -0.957532 -0.980053 -0.957005 -0.877085 -0.863546 -0.890385 -0.980037 -0.877483 -0.863179 -0.892842 -1.062705 -0.980705 -0.881367 -0.871407 -0.889789 -0.980824 -0.881683 -0.871480 -0.892848 1.914341 1.906407 1.898693 1.905852 1.914735 1.898616 -0.677879 -0.765776 -0.815097 -0.765812 -0.752855 -0.758417 -0.780114 -0.814932 -0.754409 -0.757912 -0.787792 -0.676283 -0.824312 -0.791889 -0.765387 -0.779285 -0.824300 -0.792529 -0.765609 -0.788053 2.012841 1.989877 1.991678 1.988659 2.015830 1.996565 -0.810407 -0.812536 -0.851717 -0.810402 -0.761293 -0.761667 -0.781612 -0.853112 -0.764874 -0.760606 -0.795874 -0.818643 -0.866373 -0.793674 -0.758906 -0.778184 -0.869342 -0.791035 -0.759438 -0.795753 -95.55639392 -101.73101657 -174.34339148 223.32900014 456.34253786 -584.79246845 -992.60414739 300.91623173 -1044.08504079 -757.25876959 -187.0349 216.9592 -40.7433 -204.5988 -22.0490 -237.4669 Sep08-2020 11:55:28 Nodes: 1 Procs: 1 Sep08-2020 11:55:28 Nodes: 1 Procs: 1 0 Sep08-2020 11:55:29 Nodes: 1 Procs: 1 Sep08-2020 11:55:30 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Sep08-2020 11:55:32 Nodes: 1 Procs: 28 *** (NO TITLE) *** -4 -8.72298595 -8.72509311 -8.72599155 -8.72636610 -8.72655057 -8.72665677 -8.72670219 -8.72671929 -8.72674738 GEOMETRY CONVERGED