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) 0.76 0.04 2.11 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 15:28:11 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) 1.47 0.07 1.76 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 15:28:11 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) 1.57 0.07 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 15:28:11 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 15:28:30 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:36 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 2.67 0.08 3.01 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 15:28:11 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 15:28:30 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Jun10-2024 15:28:36 Nodes: 1 Procs: 1 Jun10-2024 15:28:42 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:28:49 Hydrogen (TZP) c2-42 c2-42 c2-42 c2-42 c2-42 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.98 0.06 1.29 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 15:28:11 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 15:28:30 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Jun10-2024 15:28:36 Nodes: 1 Procs: 1 Jun10-2024 15:28:42 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun10-2024 15:28:49 Nodes: 1 Procs: 1 Jun10-2024 15:28:54 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun10-2024 15:29:11 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP TZP 658.6338000000001 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0.3190760E+03 3,-3 3 3 -3 0.825925 -1.783257 -1.524875 Rho 0.3190192E+03 3,-3 4 3 -3 -1.620574 -2.456761 0.222427 Rho 0.3193501E+03 3,-3 5 3 -3 2.961291 -0.267498 -2.559362 Rho 0.3194597E+03 3,-3 6 3 -3 2.949893 -0.263293 0.188051 Rho 0.3195005E+03 3,-3 7 3 -3 -1.312692 2.733332 -2.413197 Rho 0.3194660E+03 3,-3 8 3 -3 -1.107716 2.609274 0.336112 Rho 0.3194398E+03 3,-3 9 3 -3 -1.704667 -2.401222 -2.539451 Rho 0.3193106E+03 3,-3 10 3 -3 0.030434 -0.057449 0.145292 Rho 0.3189467E+03 3,-3 11 3 -3 0.934270 -1.231932 2.610967 Rho 0.3192558E+03 3,-3 12 3 -3 -1.692116 0.025537 2.409216 Rho 0.3192629E+03 3,-3 13 3 -3 0.719037 1.536973 2.317147 Rho 0.3189251E+03 3,-3 14 3 -3 -0.784301 1.708492 -1.115657 Rho 0.1240647E+06 3,-3 15 3 -3 1.904311 -0.191771 -1.182025 Rho 0.1240645E+06 3,-3 16 3 -3 -1.058659 -1.554508 -1.152337 Rho 0.4361415E+07 3,-3 17 3 -3 -0.078384 -0.061155 2.012915 Rho 0.4276133E+05 3,-3 18 3 -3 0.126893 2.188375 1.868618 Rho 0.4589668E+00 3,-3 19 3 -1 -1.364166 -2.044625 -0.407369 Rho 0.2443931E+00 |GRAD(Rho)| 0.4649447E-11 GRAD(Rho)x 0.1116186E-11 GRAD(Rho)y 0.1991869E-11 GRAD(Rho)z -0.4050178E-11 Laplacian 0.8673131E+00 (-1/4)Del**2(Rho)) -0.2168283E+00 Diamond 0.3156556E+01 Metallicity 0.7590182E+01 Ellipticity 0.1556104E-02 Gb(Abramov) 0.4188465E+00 Vb(Abramov) -0.6208648E+00 Hb(Abramov) -0.2020183E+00 Ex_ueg -0.1128506E+00 Ec_ueg -0.1474333E-01 Delta_ex -0.1053984E+00 Delta_ec 0.1925503E-01 Delta_et -0.2677657E+00 Pxc 0.7654349E+01 Qxc -0.5473813E+01 3,-1 20 3 -1 -1.407141 -2.011040 -1.902290 Rho 0.2360976E+00 |GRAD(Rho)| 0.5562361E-11 GRAD(Rho)x -0.2028109E-11 GRAD(Rho)y -0.2607645E-11 GRAD(Rho)z -0.4475133E-11 Laplacian 0.9065735E+00 (-1/4)Del**2(Rho)) -0.2266434E+00 Diamond 0.3095651E+01 Metallicity 0.6855346E+01 Ellipticity 0.2722573E-01 Gb(Abramov) 0.4100487E+00 Vb(Abramov) -0.5934540E+00 Hb(Abramov) -0.1834053E+00 Ex_ueg -0.1077723E+00 Ec_ueg -0.1416977E-01 Delta_ex -0.1088038E+00 Delta_ec 0.1965792E-01 Delta_et -0.2701185E+00 Pxc 0.7605791E+01 Qxc -0.5534857E+01 3,-1 21 3 -1 -1.505842 -0.636573 -1.296216 Rho 0.1433870E+00 |GRAD(Rho)| 0.3261183E-12 GRAD(Rho)x -0.1402465E-12 GRAD(Rho)y 0.2909165E-12 GRAD(Rho)z -0.4529546E-13 Laplacian 0.5429767E+00 (-1/4)Del**2(Rho)) -0.1357442E+00 Diamond 0.1047441E+01 Metallicity 0.4985190E+01 Ellipticity 0.5653255E-01 Gb(Abramov) 0.2032812E+00 Vb(Abramov) -0.2708182E+00 Hb(Abramov) -0.6753702E-01 Ex_ueg -0.5542829E-01 Ec_ueg -0.8021541E-02 Delta_ex -0.5772380E-01 Delta_ec 0.1402715E-01 Delta_et -0.1857376E+00 Pxc 0.6909931E+01 Qxc -0.4115149E+01 3,-1 22 3 +1 -0.856998 0.204622 -0.711542 Rho 0.3363035E-01 |GRAD(Rho)| 0.2191547E-16 GRAD(Rho)x 0.1527609E-16 GRAD(Rho)y 0.1081752E-16 GRAD(Rho)z 0.1139782E-16 Laplacian 0.1293715E+00 (-1/4)Del**2(Rho)) -0.3234287E-01 Diamond 0.2149724E-01 Metallicity 0.1866352E+01 Ellipticity -0.3110343E+01 Gb(Abramov) 0.3162244E-01 Vb(Abramov) -0.3090202E-01 Hb(Abramov) 0.7204246E-03 Ex_ueg -0.8017277E-02 Ec_ueg -0.1532340E-02 Delta_ex -0.8425859E-02 Delta_ec 0.1677598E-02 Delta_et -0.1588380E-01 Pxc 0.5232047E+01 Qxc -0.5022572E+01 3,+1 23 3 -1 -0.864194 -0.017471 2.203716 Rho 0.2000896E+00 |GRAD(Rho)| 0.3368224E-16 GRAD(Rho)x -0.2775558E-16 GRAD(Rho)y 0.0000000E+00 GRAD(Rho)z 0.1908196E-16 Laplacian 0.5532745E+00 (-1/4)Del**2(Rho)) -0.1383186E+00 Diamond 0.1531588E+01 Metallicity 0.8525376E+01 Ellipticity 0.7455224E-02 Gb(Abramov) 0.2887488E+00 Vb(Abramov) -0.4391789E+00 Hb(Abramov) -0.1504302E+00 Ex_ueg -0.8643398E-01 Ec_ueg -0.1172401E-01 Delta_ex -0.6350140E-01 Delta_ec 0.1237901E-01 Delta_et -0.1679797E+00 Pxc 0.7372388E+01 Qxc -0.5129764E+01 3,-1 24 3 -1 -1.371992 0.882917 -1.276943 Rho 0.1330425E+00 |GRAD(Rho)| 0.2196141E-13 GRAD(Rho)x 0.1508146E-14 GRAD(Rho)y 0.1889008E-13 GRAD(Rho)z -0.1109928E-13 Laplacian 0.4963844E+00 (-1/4)Del**2(Rho)) -0.1240961E+00 Diamond 0.8669132E+00 Metallicity 0.4813328E+01 Ellipticity 0.5874564E-01 Gb(Abramov) 0.1822833E+00 Vb(Abramov) -0.2404704E+00 Hb(Abramov) -0.5818717E-01 Ex_ueg -0.5016168E-01 Ec_ueg -0.7366992E-02 Delta_ex -0.5172337E-01 Delta_ec 0.1288533E-01 Delta_et -0.1683269E+00 Pxc 0.6808977E+01 Qxc -0.4014129E+01 3,-1 25 3 -1 -1.066712 2.255239 -1.809593 Rho 0.2278072E+00 |GRAD(Rho)| 0.8208537E-15 GRAD(Rho)x 0.2697495E-15 GRAD(Rho)y -0.3061245E-15 GRAD(Rho)z 0.7122666E-15 Laplacian 0.8601362E+00 (-1/4)Del**2(Rho)) -0.2150340E+00 Diamond 0.2827040E+01 Metallicity 0.6807561E+01 Ellipticity 0.2132608E-01 Gb(Abramov) 0.3873323E+00 Vb(Abramov) -0.5596305E+00 Hb(Abramov) -0.1722982E+00 Ex_ueg -0.1027562E+00 Ec_ueg -0.1360033E-01 Delta_ex -0.1023492E+00 Delta_ec 0.1898777E-01 Delta_et -0.2611898E+00 Pxc 0.7555422E+01 Qxc -0.5390272E+01 3,-1 26 3 -1 -0.956255 2.190404 -0.337422 Rho 0.2275820E+00 |GRAD(Rho)| 0.3467081E-15 GRAD(Rho)x -0.5141829E-16 GRAD(Rho)y 0.2103352E-16 GRAD(Rho)z 0.3422284E-15 Laplacian 0.7942723E+00 (-1/4)Del**2(Rho)) -0.1985681E+00 Diamond 0.2677001E+01 Metallicity 0.7359931E+01 Ellipticity 0.6153179E-02 Gb(Abramov) 0.3759533E+00 Vb(Abramov) -0.5533385E+00 Hb(Abramov) -0.1773852E+00 Ex_ueg -0.1026209E+00 Ec_ueg -0.1358492E-01 Delta_ex -0.9488499E-01 Delta_ec 0.1824828E-01 Delta_et -0.2539813E+00 Pxc 0.7554028E+01 Qxc -0.5199666E+01 3,-1 27 3 +1 -0.300714 1.392516 0.941237 Rho 0.9810392E-02 |GRAD(Rho)| 0.3375726E-15 GRAD(Rho)x 0.2319676E-15 GRAD(Rho)y -0.2340688E-15 GRAD(Rho)z 0.7319909E-16 Laplacian 0.3892033E-01 (-1/4)Del**2(Rho)) -0.9730081E-02 Diamond 0.1048378E-02 Metallicity 0.7960016E+00 Ellipticity -0.1295791E+01 Gb(Abramov) 0.7777581E-02 Vb(Abramov) -0.5825081E-02 Hb(Abramov) 0.1952500E-02 Ex_ueg -0.1551078E-02 Ec_ueg -0.3594567E-03 Delta_ex -0.1763764E-02 Delta_ec 0.4139437E-03 Delta_et -0.3030121E-02 Pxc 0.4315061E+01 Qxc -0.4260879E+01 3,+1 28 3 -1 -0.307867 2.266302 1.275710 Rho 0.2150724E-01 |GRAD(Rho)| 0.4151264E-16 GRAD(Rho)x 0.2378601E-16 GRAD(Rho)y -0.6154517E-17 GRAD(Rho)z 0.3346113E-16 Laplacian 0.7649741E-01 (-1/4)Del**2(Rho)) -0.1912435E-01 Diamond 0.1783317E-01 Metallicity 0.1498330E+01 Ellipticity 0.6986734E-01 Gb(Abramov) 0.1752533E-01 Vb(Abramov) -0.1592632E-01 Hb(Abramov) 0.1599018E-02 Ex_ueg -0.4417379E-02 Ec_ueg -0.9145202E-03 Delta_ex -0.5858638E-02 Delta_ec 0.3596697E-02 Delta_et -0.2983029E-01 Pxc 0.4830269E+01 Qxc -0.1628894E+01 3,-1 29 3 -1 -0.054026 -1.662737 -1.339714 Rho 0.1462655E+00 |GRAD(Rho)| 0.1054496E-15 GRAD(Rho)x 0.8334804E-16 GRAD(Rho)y 0.5201799E-16 GRAD(Rho)z 0.3829944E-16 Laplacian 0.5528858E+00 (-1/4)Del**2(Rho)) -0.1382215E+00 Diamond 0.1093025E+01 Metallicity 0.5060744E+01 Ellipticity 0.5574667E-01 Gb(Abramov) 0.2087315E+00 Vb(Abramov) -0.2792416E+00 Hb(Abramov) -0.7051009E-01 Ex_ueg -0.5691688E-01 Ec_ueg -0.8204885E-02 Delta_ex -0.5907055E-01 Delta_ec 0.1422656E-01 Delta_et -0.1889565E+00 Pxc 0.6936950E+01 Qxc -0.4152132E+01 3,-1 30 3 +1 0.527888 -0.786480 -0.751064 Rho 0.3356275E-01 |GRAD(Rho)| 0.2480442E-16 GRAD(Rho)x 0.1888778E-16 GRAD(Rho)y -0.1581149E-16 GRAD(Rho)z 0.2916771E-17 Laplacian 0.1291368E+00 (-1/4)Del**2(Rho)) -0.3228419E-01 Diamond 0.2128289E-01 Metallicity 0.1863485E+01 Ellipticity -0.3050728E+01 Gb(Abramov) 0.3154964E-01 Vb(Abramov) -0.3081510E-01 Hb(Abramov) 0.7345467E-03 Ex_ueg -0.7995798E-02 Ec_ueg -0.1528800E-02 Delta_ex -0.8397344E-02 Delta_ec 0.1659431E-02 Delta_et -0.1570523E-01 Pxc 0.5230114E+01 Qxc -0.5060376E+01 3,+1 31 3 -1 -0.496272 -0.778873 -0.469648 Rho 0.6777597E-01 |GRAD(Rho)| 0.1807351E-12 GRAD(Rho)x -0.8867714E-13 GRAD(Rho)y -0.1223860E-12 GRAD(Rho)z -0.9911211E-13 Laplacian 0.2623000E+00 (-1/4)Del**2(Rho)) -0.6557500E-01 Diamond 0.1931090E+00 Metallicity 0.2959882E+01 Ellipticity 0.4378260E-02 Gb(Abramov) 0.7606571E-01 Vb(Abramov) -0.8655642E-01 Hb(Abramov) -0.1049071E-01 Ex_ueg -0.2040889E-01 Ec_ueg -0.3418780E-02 Delta_ex -0.2310015E-01 Delta_ec 0.7388959E-02 Delta_et -0.8394159E-01 Pxc 0.5969642E+01 Qxc -0.3126307E+01 3,-1 32 3 -1 -0.027191 -0.060541 1.114310 Rho 0.1239004E+00 |GRAD(Rho)| 0.3202342E-12 GRAD(Rho)x -0.1654081E-13 GRAD(Rho)y 0.6322701E-14 GRAD(Rho)z 0.3197442E-12 Laplacian 0.2673268E+00 (-1/4)Del**2(Rho)) -0.6683170E-01 Diamond 0.4267190E+00 Metallicity 0.7937646E+01 Ellipticity 0.8384478E-02 Gb(Abramov) 0.1329689E+00 Vb(Abramov) -0.1991060E+00 Hb(Abramov) -0.6613716E-01 Ex_ueg -0.4561930E-01 Ec_ueg -0.6794351E-02 Delta_ex -0.2735754E-01 Delta_ec 0.7015275E-02 Delta_et -0.9051248E-01 Pxc 0.6714298E+01 Qxc -0.3899710E+01 3,-1 33 3 -1 0.416302 -0.630445 2.302374 Rho 0.2021729E+00 |GRAD(Rho)| 0.3414387E-13 GRAD(Rho)x -0.2111505E-13 GRAD(Rho)y 0.2392531E-13 GRAD(Rho)z -0.1214653E-13 Laplacian 0.5612563E+00 (-1/4)Del**2(Rho)) -0.1403141E+00 Diamond 0.1580021E+01 Metallicity 0.8550474E+01 Ellipticity 0.1175899E-01 Gb(Abramov) 0.2935014E+00 Vb(Abramov) -0.4466887E+00 Hb(Abramov) -0.1531873E+00 Ex_ueg -0.8763596E-01 Ec_ueg -0.1186356E-01 Delta_ex -0.6463551E-01 Delta_ec 0.1260324E-01 Delta_et -0.1714362E+00 Pxc 0.7386987E+01 Qxc -0.5128482E+01 3,-1 34 3 +1 0.532644 0.694433 -0.736942 Rho 0.3174608E-01 |GRAD(Rho)| 0.4397970E-15 GRAD(Rho)x 0.1788436E-15 GRAD(Rho)y 0.2755707E-16 GRAD(Rho)z -0.4008453E-15 Laplacian 0.1221786E+00 (-1/4)Del**2(Rho)) -0.3054466E-01 Diamond 0.2089406E-01 Metallicity 0.1795153E+01 Ellipticity -0.5663218E+01 Gb(Abramov) 0.2950183E-01 Vb(Abramov) -0.2845900E-01 Hb(Abramov) 0.1042829E-02 Ex_ueg -0.7424011E-02 Ec_ueg -0.1434019E-02 Delta_ex -0.7999593E-02 Delta_ec 0.1887933E-02 Delta_et -0.1765355E-01 Pxc 0.5177066E+01 Qxc -0.4237222E+01 3,+1 35 3 -1 0.293201 0.711312 2.149155 Rho 0.1456432E+00 |GRAD(Rho)| 0.2678112E-15 GRAD(Rho)x -0.5724587E-16 GRAD(Rho)y -0.2567391E-15 GRAD(Rho)z 0.5030698E-16 Laplacian 0.3154439E+00 (-1/4)Del**2(Rho)) -0.7886098E-01 Diamond 0.6419115E+00 Metallicity 0.8807268E+01 Ellipticity 0.6793757E-01 Gb(Abramov) 0.1683323E+00 Vb(Abramov) -0.2578036E+00 Hb(Abramov) -0.8947130E-01 Ex_ueg -0.5659419E-01 Ec_ueg -0.8165200E-02 Delta_ex -0.3388960E-01 Delta_ec 0.8522708E-02 Delta_et -0.1139991E+00 Pxc 0.6931146E+01 Qxc -0.3976388E+01 3,-1 36 3 -1 -0.366174 0.797382 -0.458579 Rho 0.5695165E-01 |GRAD(Rho)| 0.2317443E-13 GRAD(Rho)x -0.8058297E-14 GRAD(Rho)y 0.1839567E-13 GRAD(Rho)z -0.1156363E-13 Laplacian 0.2203330E+00 (-1/4)Del**2(Rho)) -0.5508324E-01 Diamond 0.1299378E+00 Metallicity 0.2636600E+01 Ellipticity 0.8620400E-02 Gb(Abramov) 0.6092757E-01 Vb(Abramov) -0.6677190E-01 Hb(Abramov) -0.5844329E-02 Ex_ueg -0.1618304E-01 Ec_ueg -0.2802592E-02 Delta_ex -0.1862095E-01 Delta_ec 0.6339972E-02 Delta_et -0.6905184E-01 Pxc 0.5774312E+01 Qxc -0.2937071E+01 3,-1 37 3 -1 0.937795 -0.121672 -0.488599 Rho 0.5861137E-01 |GRAD(Rho)| 0.4592196E-16 GRAD(Rho)x 0.4142499E-16 GRAD(Rho)y -0.9468187E-17 GRAD(Rho)z -0.1741119E-16 Laplacian 0.2292485E+00 (-1/4)Del**2(Rho)) -0.5731212E-01 Diamond 0.1413141E+00 Metallicity 0.2658336E+01 Ellipticity 0.3592482E-02 Gb(Abramov) 0.6360055E-01 Vb(Abramov) -0.6988899E-01 Hb(Abramov) -0.6288438E-02 Ex_ueg -0.1681490E-01 Ec_ueg -0.2896133E-02 Delta_ex -0.1954299E-01 Delta_ec 0.6640548E-02 Delta_et -0.7287140E-01 Pxc 0.5805983E+01 Qxc -0.2942979E+01 3,-1 38 3 -1 2.468090 -0.232100 -1.918625 Rho 0.2266247E+00 |GRAD(Rho)| 0.4470345E-15 GRAD(Rho)x 0.2144552E-15 GRAD(Rho)y -0.1658491E-16 GRAD(Rho)z -0.3918849E-15 Laplacian 0.8578033E+00 (-1/4)Del**2(Rho)) -0.2144508E+00 Diamond 0.2802145E+01 Metallicity 0.6767126E+01 Ellipticity 0.2544718E-01 Gb(Abramov) 0.3848365E+00 Vb(Abramov) -0.5552222E+00 Hb(Abramov) -0.1703857E+00 Ex_ueg -0.1020457E+00 Ec_ueg -0.1351942E-01 Delta_ex -0.1019356E+00 Delta_ec 0.1896882E-01 Delta_et -0.2608884E+00 Pxc 0.7548083E+01 Qxc -0.5373853E+01 3,-1 39 3 -1 2.466010 -0.230273 -0.447701 Rho 0.2358753E+00 |GRAD(Rho)| 0.4395473E-15 GRAD(Rho)x 0.3193517E-15 GRAD(Rho)y -0.2698986E-16 GRAD(Rho)z 0.3008119E-15 Laplacian 0.8160073E+00 (-1/4)Del**2(Rho)) -0.2040018E+00 Diamond 0.2879746E+01 Metallicity 0.7604253E+01 Ellipticity 0.1029212E-01 Gb(Abramov) 0.3945481E+00 Vb(Abramov) -0.5850944E+00 Hb(Abramov) -0.1905463E+00 Ex_ueg -0.1076370E+00 Ec_ueg -0.1415445E-01 Delta_ex -0.9843595E-01 Delta_ec 0.1863769E-01 Delta_et -0.2602431E+00 Pxc 0.7604465E+01 Qxc -0.5281554E+01 3,-1 40 3 -1 1.323256 -1.022512 -1.350447 Rho 0.1317668E+00 |GRAD(Rho)| 0.2100232E-15 GRAD(Rho)x -0.4996139E-16 GRAD(Rho)y -0.2035725E-15 GRAD(Rho)z -0.1310868E-16 Laplacian 0.4939204E+00 (-1/4)Del**2(Rho)) -0.1234801E+00 Diamond 0.8525677E+00 Metallicity 0.4760282E+01 Ellipticity 0.5744013E-01 Gb(Abramov) 0.1802868E+00 Vb(Abramov) -0.2370934E+00 Hb(Abramov) -0.5680665E-01 Ex_ueg -0.4952140E-01 Ec_ueg -0.7286752E-02 Delta_ex -0.5134539E-01 Delta_ec 0.1284872E-01 Delta_et -0.1675887E+00 Pxc 0.6796087E+01 Qxc -0.3996147E+01 3,-1 41 3 -1 0.207843 1.612387 -1.320546 Rho 0.1390883E+00 |GRAD(Rho)| 0.1164089E-12 GRAD(Rho)x -0.1135518E-12 GRAD(Rho)y 0.5412776E-14 GRAD(Rho)z 0.2505443E-13 Laplacian 0.5192185E+00 (-1/4)Del**2(Rho)) -0.1298046E+00 Diamond 0.9610675E+00 Metallicity 0.4955421E+01 Ellipticity 0.5328326E-01 Gb(Abramov) 0.1937425E+00 Vb(Abramov) -0.2576804E+00 Hb(Abramov) -0.6393788E-01 Ex_ueg -0.5322378E-01 Ec_ueg -0.7748708E-02 Delta_ex -0.5474003E-01 Delta_ec 0.1342304E-01 Delta_et -0.1767398E+00 Pxc 0.6868730E+01 Qxc -0.4078064E+01 3,-1 42 3 -1 0.258566 2.038677 1.969681 Rho 0.3298748E+00 |GRAD(Rho)| 0.6653354E-15 GRAD(Rho)x 0.3934540E-15 GRAD(Rho)y -0.4316073E-15 GRAD(Rho)z -0.3187165E-15 Laplacian -0.1681556E+01 (-1/4)Del**2(Rho)) 0.4203891E+00 Diamond 0.6076169E+01 Metallicity -0.6453822E+01 Ellipticity 0.1719502E-01 Gb(Abramov) 0.1719266E+00 Vb(Abramov) -0.7642423E+00 Hb(Abramov) -0.5923157E+00 Ex_ueg -0.1683387E+00 Ec_ueg -0.2087391E-01 Delta_ex 0.1695283E+00 Delta_ec 0.5855222E-01 Delta_et -0.1407774E+01 Pxc 0.8064549E+01 Qxc 0.2895335E+01 3,-1 43 3 -1 1.465386 0.722625 -1.350847 Rho 0.1310583E+00 |GRAD(Rho)| 0.6211331E-12 GRAD(Rho)x -0.2680922E-12 GRAD(Rho)y 0.5507151E-12 GRAD(Rho)z -0.1031780E-12 Laplacian 0.4924185E+00 (-1/4)Del**2(Rho)) -0.1231046E+00 Diamond 0.8464500E+00 Metallicity 0.4732093E+01 Ellipticity 0.5192686E-01 Gb(Abramov) 0.1791602E+00 Vb(Abramov) -0.2352157E+00 Hb(Abramov) -0.5605554E-01 Ex_ueg -0.4916672E-01 Ec_ueg -0.7242239E-02 Delta_ex -0.5114599E-01 Delta_ec 0.1286804E-01 Delta_et -0.1677760E+00 Pxc 0.6788885E+01 Qxc -0.3974652E+01 3,-1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 24 21 41 43 25 26 36 29 19 20 31 40 38 39 37 28 32 33 23 35 42 1 1 2 2 3 3 3 4 4 4 4 5 6 6 6 11 13 14 14 14 17 3 4 3 6 10 11 13 5 7 12 13 6 8 9 13 18 14 15 16 17 18 1.949365 1.942632 1.931074 1.954396 1.735830 1.738861 2.317829 1.934624 1.737752 1.748811 2.260786 1.952764 1.737814 1.724954 2.300266 2.012459 1.870794 1.659474 1.663941 1.811754 0.987997 1.949993 1.943164 1.931628 1.954978 1.735845 1.738932 2.318798 1.935136 1.737816 1.748821 2.261687 1.953359 1.737830 1.725022 2.301525 2.036974 1.870807 1.659523 1.663981 1.812230 0.988147 27 23 23 23 24 25 27 25 22 22 27 23 23 23 27 27 25 23 21 25 19 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O Mo W O Mo O O O O O O O As O O O H -0.9422 -0.9274 2.2394 2.3432 -0.9429 2.2186 -0.7759 -0.6978 -0.6933 -0.6972 -0.7450 -0.7833 -1.1049 1.7438 -0.9138 -0.9012 -0.7457 0.3255 1.9494 1.9516 1.9711 2.1198 1.9496 1.9734 1.9685 1.9754 1.9812 1.9766 1.9805 1.9621 1.9134 0.9903 1.9585 1.9551 1.8923 0.5576 4.9597 4.9447 6.1154 6.1245 4.9596 6.1157 4.7707 4.6902 4.6773 4.6881 4.7305 4.7868 5.1617 1.7057 4.9240 4.9153 4.8178 0.1169 0.0332 0.0311 3.6741 3.3857 0.0336 3.6923 0.0367 0.0322 0.0348 0.0325 0.0341 0.0344 0.0298 10.5603 0.0313 0.0307 0.0356 0.0000 0.0000 0.0000 0.0000 14.0268 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 O O Mo W O Mo O O O O O O O As O O O H -1.065898 -1.190360 3.082096 2.398430 -1.064025 3.080093 -0.832211 -0.982512 -0.983765 -0.980191 -0.969753 -0.833825 -1.234171 2.242953 -1.040917 -1.046424 -0.637526 0.058005 -0.864257 -0.951782 2.300683 1.911832 -0.871753 2.311541 -0.694056 -0.754860 -0.728657 -0.742460 -0.744841 -0.711800 -0.893106 1.707056 -0.909400 -0.936635 -0.776227 0.348720 -0.891329 -1.000982 2.300721 1.950936 -0.925577 2.283654 -0.677894 -0.736035 -0.676916 -0.725072 -0.795448 -0.708752 -0.786344 1.495552 -0.870269 -0.887587 -0.865304 0.516646 1.37042863 4.32526371 -4.58823606 6.45274290 4.33819602 -1.40210297 0.15236513 12.48139856 4.71144780 -16.81959458 -108.3293 137.1017 -44.1469 -120.1802 -7.0868 -142.6416 Jun10-2024 15:28:09 Nodes: 1 Procs: 1 Jun10-2024 15:28:11 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 15:28:30 Nodes: 1 Procs: 1 Molybdenum (TZP, 3d frozen) 0 Jun10-2024 15:28:36 Nodes: 1 Procs: 1 Jun10-2024 15:28:42 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun10-2024 15:28:49 Nodes: 1 Procs: 1 Jun10-2024 15:28:54 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun10-2024 15:29:11 Nodes: 1 Procs: 5 *** (NO TITLE) *** -2 -4.94653225 -5.16178903 -5.09975608 -5.22379784 -5.23863318 -5.24103320 -5.24145450 -5.24184491 -5.24187628 -5.24195136 -5.24197925 -5.24198353 -5.24198071 GEOMETRY CONVERGED