ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 11:39:49 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.76 0.05 1.26 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 Jun19-2024 11:39:49 Nodes: 1 Procs: 1 Jun19-2024 11:39:50 Nodes: 1 Procs: 1 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 11:39:53 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.48 0.07 2.28 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 Jun19-2024 11:39:49 Nodes: 1 Procs: 1 Jun19-2024 11:39:50 Nodes: 1 Procs: 1 0 Jun19-2024 11:39:53 Nodes: 1 Procs: 1 Jun19-2024 11:39:55 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 11:39:57 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 2.68 0.08 3.38 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 3.000 0.000 0.000 14.000 0.000 0.000 -72.755 -5.438 1.149 14.442 84.369 82466.595 -39.462 -0.588 19.371 119.253 -3.592 3.193 26.757 -25.167 53.137 407.274 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 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -72.7547 -39.4619 -25.1674 -5.4383 -3.5916 -0.5880 1.1490 3.1925 14.4417 19.3711 26.7574 53.1371 84.3692 119.2525 407.2740 82466.5951 1 Ta -0.0000 4.0000 6.0000 3.0000 14.0000 Jun19-2024 11:39:49 Nodes: 1 Procs: 1 Jun19-2024 11:39:50 Nodes: 1 Procs: 1 0 Jun19-2024 11:39:53 Nodes: 1 Procs: 1 Jun19-2024 11:39:55 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun19-2024 11:39:57 Nodes: 1 Procs: 1 Jun19-2024 11:40:00 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 11:40:04 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 2.68 0.08 3.63 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 Jun19-2024 11:39:49 Nodes: 1 Procs: 1 Jun19-2024 11:39:50 Nodes: 1 Procs: 1 0 Jun19-2024 11:39:53 Nodes: 1 Procs: 1 Jun19-2024 11:39:55 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun19-2024 11:39:57 Nodes: 1 Procs: 1 Jun19-2024 11:40:00 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun19-2024 11:40:04 Nodes: 1 Procs: 1 Jun19-2024 11:40:06 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 11:40:10 Hydrogen (TZP) c2-6 c2-6 c2-6 c2-6 c2-6 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.98 0.06 1.55 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 Jun19-2024 11:39:49 Nodes: 1 Procs: 1 Jun19-2024 11:39:50 Nodes: 1 Procs: 1 0 Jun19-2024 11:39:53 Nodes: 1 Procs: 1 Jun19-2024 11:39:55 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun19-2024 11:39:57 Nodes: 1 Procs: 1 Jun19-2024 11:40:00 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun19-2024 11:40:04 Nodes: 1 Procs: 1 Jun19-2024 11:40:06 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun19-2024 11:40:10 Nodes: 1 Procs: 1 Jun19-2024 11:40:12 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 304 2020-05-08 x86_64_linux_intel / intelmpi Jun19-2024 11:40:15 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP TZP TZP 831.5417000000003 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-5.772 -2.934 -2.529 -2.216 -2.008 -1.844 -1.346 -0.994 -0.916 -0.720 -0.431 A A A A A A A A A A A A A A A A A A A A 0.00000000019948 0.00018401480882 0.00014446610032 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 8 8 8 8 8 8 8 8 8 8 74 74 73 33 1 1 -1.814521 0.149940 -1.427403 1.033443 1.578390 -1.607316 0.802285 -1.790717 -1.504289 -1.502080 -2.454064 0.322860 3.025199 -0.290479 -2.775262 3.172506 -0.210556 0.062239 -1.406788 2.793963 -2.394612 -1.011292 2.626762 0.349372 -1.781448 -2.499853 -2.424684 0.089863 -0.019053 0.271999 1.159228 -0.936473 2.687186 -1.581075 -0.103565 2.653627 0.643898 1.719810 2.349869 -0.768939 1.744992 -1.158972 -1.026129 -1.609654 -1.126254 2.021738 -0.178917 -1.299457 -0.083767 0.135976 2.004637 0.141689 2.322456 1.729197 0.697791 -1.471556 3.370163 1 3 -3 -1.814521 0.149940 -1.427403 Rho 0.3189230E+03 3,-3 2 3 -3 1.033443 1.578390 -1.607316 Rho 0.3189223E+03 3,-3 3 3 -3 0.802285 -1.790717 -1.504289 Rho 0.3189112E+03 3,-3 4 3 -3 -1.502080 -2.454064 0.322860 Rho 0.3193217E+03 3,-3 5 3 -3 3.025199 -0.290479 -2.775262 Rho 0.3191433E+03 3,-3 6 3 -3 3.172506 -0.210556 0.062239 Rho 0.3191622E+03 3,-3 7 3 -3 -1.406788 2.793963 -2.394612 Rho 0.3193143E+03 3,-3 8 3 -3 -1.011292 2.626762 0.349372 Rho 0.3192407E+03 3,-3 9 3 -3 -1.781448 -2.499853 -2.424684 Rho 0.3192971E+03 3,-3 10 3 -3 0.089863 -0.019053 0.271999 Rho 0.3189721E+03 3,-3 11 3 -3 1.159228 -0.936473 2.687186 Rho 0.3189346E+03 3,-3 12 3 -3 -1.581075 -0.103565 2.653627 Rho 0.3193211E+03 3,-3 13 3 -3 0.643898 1.719810 2.349869 Rho 0.3189428E+03 3,-3 14 3 -3 -0.768939 1.744992 -1.158972 Rho 0.4361416E+07 3,-3 15 3 -3 -1.026129 -1.609654 -1.126254 Rho 0.4361415E+07 3,-3 16 3 -3 2.021738 -0.178917 -1.299457 Rho 0.3882646E+07 3,-3 17 3 -3 -0.083767 0.135976 2.004637 Rho 0.4276108E+05 3,-3 18 3 -3 0.141689 2.322456 1.729197 Rho 0.4407146E+00 3,-3 19 3 -3 0.697791 -1.471556 3.370163 Rho 0.4604007E+00 3,-3 20 3 +1 -0.334862 1.421868 0.960564 Rho 0.1276683E-01 |GRAD(Rho)| 0.8143067E-17 GRAD(Rho)x 0.5018670E-17 GRAD(Rho)y -0.2334264E-17 GRAD(Rho)z -0.5972747E-17 Laplacian 0.4867545E-01 (-1/4)Del**2(Rho)) -0.1216886E-01 Diamond 0.1926104E-02 Metallicity 0.9872830E+00 Ellipticity -0.1459458E+01 Gb(Abramov) 0.1011493E-01 Vb(Abramov) -0.8060991E-02 Hb(Abramov) 0.2053936E-02 Ex_ueg -0.2203751E-02 Ec_ueg -0.4950833E-03 Delta_ex -0.2379616E-02 Delta_ec 0.5380594E-03 Delta_et -0.4165530E-02 Pxc 0.4451273E+01 Qxc -0.4422591E+01 3,+1 21 3 -1 -0.458838 -0.788105 -0.388505 Rho 0.4829324E-01 |GRAD(Rho)| 0.4453269E-16 GRAD(Rho)x 0.1083990E-16 GRAD(Rho)y 0.4273535E-16 GRAD(Rho)z 0.6272702E-17 Laplacian 0.1873459E+00 (-1/4)Del**2(Rho)) -0.4683649E-01 Diamond 0.8758377E-01 Metallicity 0.2355660E+01 Ellipticity 0.2844128E-01 Gb(Abramov) 0.4961280E-01 Vb(Abramov) -0.5238912E-01 Hb(Abramov) -0.2776314E-02 Ex_ueg -0.1298873E-01 Ec_ueg -0.2320750E-02 Delta_ex -0.1515106E-01 Delta_ec 0.5341242E-02 Delta_et -0.5575061E-01 Pxc 0.5596783E+01 Qxc -0.2836618E+01 3,-1 22 3 -1 -1.430681 -0.668810 -1.275168 Rho 0.1383013E+00 |GRAD(Rho)| 0.3270153E-15 GRAD(Rho)x 0.1688035E-15 GRAD(Rho)y -0.2800765E-15 GRAD(Rho)z 0.1233280E-17 Laplacian 0.5434223E+00 (-1/4)Del**2(Rho)) -0.1358556E+00 Diamond 0.9984507E+00 Metallicity 0.4690144E+01 Ellipticity 0.4127825E-01 Gb(Abramov) 0.1967674E+00 Vb(Abramov) -0.2576792E+00 Hb(Abramov) -0.6091183E-01 Ex_ueg -0.5282263E-01 Ec_ueg -0.7698887E-02 Delta_ex -0.5720627E-01 Delta_ec 0.1405657E-01 Delta_et -0.1848978E+00 Pxc 0.6861074E+01 Qxc -0.4069719E+01 3,-1 23 3 +1 -0.799371 0.090092 -0.613550 Rho 0.3017152E-01 |GRAD(Rho)| 0.2938174E-16 GRAD(Rho)x 0.4304803E-17 GRAD(Rho)y 0.2564109E-17 GRAD(Rho)z -0.2895135E-16 Laplacian 0.1204470E+00 (-1/4)Del**2(Rho)) -0.3011175E-01 Diamond 0.2074692E-01 Metallicity 0.1672936E+01 Ellipticity -0.9490753E+01 Gb(Abramov) 0.2847034E-01 Vb(Abramov) -0.2682892E-01 Hb(Abramov) 0.1641413E-02 Ex_ueg -0.6937155E-02 Ec_ueg -0.1352458E-02 Delta_ex -0.7907737E-02 Delta_ec 0.2094623E-02 Delta_et -0.1934113E-01 Pxc 0.5129294E+01 Qxc -0.3775255E+01 3,+1 24 3 -1 -1.313084 0.887934 -1.290947 Rho 0.1478587E+00 |GRAD(Rho)| 0.2240072E-15 GRAD(Rho)x 0.1192758E-15 GRAD(Rho)y 0.1872688E-15 GRAD(Rho)z 0.2971392E-16 Laplacian 0.5765016E+00 (-1/4)Del**2(Rho)) -0.1441254E+00 Diamond 0.1148040E+01 Metallicity 0.4941863E+01 Ellipticity 0.4344616E-01 Gb(Abramov) 0.2147916E+00 Vb(Abramov) -0.2854578E+00 Hb(Abramov) -0.7066619E-01 Ex_ueg -0.5774497E-01 Ec_ueg -0.8306580E-02 Delta_ex -0.6169020E-01 Delta_ec 0.1467510E-01 Delta_et -0.1949510E+00 Pxc 0.6951714E+01 Qxc -0.4203734E+01 3,-1 25 3 -1 -1.114171 2.312820 -1.826598 Rho 0.2408255E+00 |GRAD(Rho)| 0.7403755E-16 GRAD(Rho)x 0.3366448E-16 GRAD(Rho)y -0.5415590E-16 GRAD(Rho)z 0.3762182E-16 Laplacian 0.8921250E+00 (-1/4)Del**2(Rho)) -0.2230312E+00 Diamond 0.3139213E+01 Metallicity 0.7200428E+01 Ellipticity 0.1659068E-01 Gb(Abramov) 0.4163409E+00 Vb(Abramov) -0.6096506E+00 Hb(Abramov) -0.1933097E+00 Ex_ueg -0.1106594E+00 Ec_ueg -0.1449620E-01 Delta_ex -0.1077297E+00 Delta_ec 0.1941293E-01 Delta_et -0.2677152E+00 Pxc 0.7633686E+01 Qxc -0.5549375E+01 3,-1 26 3 -1 -0.897354 2.220498 -0.342289 Rho 0.2282418E+00 |GRAD(Rho)| 0.5107546E-15 GRAD(Rho)x -0.9498966E-16 GRAD(Rho)y 0.1967827E-15 GRAD(Rho)z 0.4616533E-15 Laplacian 0.8218563E+00 (-1/4)Del**2(Rho)) -0.2054641E+00 Diamond 0.2750527E+01 Metallicity 0.7147309E+01 Ellipticity 0.1291975E-01 Gb(Abramov) 0.3817286E+00 Vb(Abramov) -0.5579931E+00 Hb(Abramov) -0.1762645E+00 Ex_ueg -0.1030177E+00 Ec_ueg -0.1363009E-01 Delta_ex -0.9808808E-01 Delta_ec 0.1857062E-01 Delta_et -0.2573143E+00 Pxc 0.7558110E+01 Qxc -0.5281896E+01 3,-1 27 3 -1 -0.001993 0.061522 1.169826 Rho 0.1650045E+00 |GRAD(Rho)| 0.1787076E-12 GRAD(Rho)x -0.1246460E-12 GRAD(Rho)y -0.1119374E-13 GRAD(Rho)z 0.1275716E-12 Laplacian 0.4066571E+00 (-1/4)Del**2(Rho)) -0.1016643E+00 Diamond 0.9420267E+00 Metallicity 0.8411581E+01 Ellipticity 0.7858137E-02 Gb(Abramov) 0.2103024E+00 Vb(Abramov) -0.3189406E+00 Hb(Abramov) -0.1086381E+00 Ex_ueg -0.6684148E-01 Ec_ueg -0.9410836E-02 Delta_ex -0.4487086E-01 Delta_ec 0.1035423E-01 Delta_et -0.1403071E+00 Pxc 0.7102608E+01 Qxc -0.4333577E+01 3,-1 28 3 +1 0.715314 -0.654318 -0.689140 Rho 0.2532033E-01 |GRAD(Rho)| 0.4482310E-16 GRAD(Rho)x 0.1034991E-16 GRAD(Rho)y 0.2066466E-16 GRAD(Rho)z -0.3840522E-16 Laplacian 0.9485599E-01 (-1/4)Del**2(Rho)) -0.2371400E-01 Diamond 0.9714610E-02 Metallicity 0.1586100E+01 Ellipticity -0.1989212E+01 Gb(Abramov) 0.2207813E-01 Vb(Abramov) -0.2044226E-01 Hb(Abramov) 0.1635870E-02 Ex_ueg -0.5491329E-02 Ec_ueg -0.1104856E-02 Delta_ex -0.5608818E-02 Delta_ec 0.1054702E-02 Delta_et -0.9462739E-02 Pxc 0.4970178E+01 Qxc -0.5317919E+01 3,+1 29 3 -1 -0.046492 -1.695535 -1.319810 Rho 0.1685326E+00 |GRAD(Rho)| 0.9467642E-09 GRAD(Rho)x 0.9253511E-09 GRAD(Rho)y -0.8213874E-10 GRAD(Rho)z -0.1825952E-09 Laplacian 0.6458771E+00 (-1/4)Del**2(Rho)) -0.1614693E+00 Diamond 0.1499920E+01 Metallicity 0.5486178E+01 Ellipticity 0.3563372E-01 Gb(Abramov) 0.2552877E+00 Vb(Abramov) -0.3491062E+00 Hb(Abramov) -0.9381844E-01 Ex_ueg -0.6875385E-01 Ec_ueg -0.9640240E-02 Delta_ex -0.7134486E-01 Delta_ec 0.1582799E-01 Delta_et -0.2136576E+00 Pxc 0.7131965E+01 Qxc -0.4507513E+01 3,-1 30 3 -1 1.031799 -0.092390 -0.467880 Rho 0.3626620E-01 |GRAD(Rho)| 0.5758402E-16 GRAD(Rho)x -0.5484538E-16 GRAD(Rho)y 0.3008820E-18 GRAD(Rho)z 0.1754459E-16 Laplacian 0.1508382E+00 (-1/4)Del**2(Rho)) -0.3770956E-01 Diamond 0.5189167E-01 Metallicity 0.1815259E+01 Ellipticity 0.2910974E-01 Gb(Abramov) 0.3654847E-01 Vb(Abramov) -0.3538739E-01 Hb(Abramov) 0.1161084E-02 Ex_ueg -0.8865866E-02 Ec_ueg -0.1671129E-02 Delta_ex -0.1162630E-01 Delta_ec 0.4796922E-02 Delta_et -0.4643804E-01 Pxc 0.5305316E+01 Qxc -0.2423701E+01 3,-1 31 3 -1 0.796927 -1.348637 3.215447 Rho 0.3333411E+00 |GRAD(Rho)| 0.4016923E-13 GRAD(Rho)x -0.1727612E-13 GRAD(Rho)y 0.2926510E-13 GRAD(Rho)z -0.2141627E-13 Laplacian -0.1740558E+01 (-1/4)Del**2(Rho)) 0.4351395E+00 Diamond 0.6322059E+01 Metallicity -0.6344627E+01 Ellipticity 0.1823368E-01 Gb(Abramov) 0.1700400E+00 Vb(Abramov) -0.7752194E+00 Hb(Abramov) -0.6051794E+00 Ex_ueg -0.1707013E+00 Ec_ueg -0.2113108E-01 Delta_ex 0.1763565E+00 Delta_ec 0.6032260E-01 Delta_et -0.1457630E+01 Pxc 0.8078211E+01 Qxc 0.2923555E+01 3,-1 32 3 -1 0.501338 -0.384661 2.340088 Rho 0.1571558E+00 |GRAD(Rho)| 0.1822203E-15 GRAD(Rho)x 0.1196959E-15 GRAD(Rho)y 0.1092876E-15 GRAD(Rho)z -0.8326673E-16 Laplacian 0.3542712E+00 (-1/4)Del**2(Rho)) -0.8856781E-01 Diamond 0.8025377E+00 Metallicity 0.8902146E+01 Ellipticity 0.7803180E-01 Gb(Abramov) 0.1904525E+00 Vb(Abramov) -0.2923371E+00 Hb(Abramov) -0.1018847E+00 Ex_ueg -0.6263624E-01 Ec_ueg -0.8903152E-02 Delta_ex -0.3889022E-01 Delta_ec 0.9607832E-02 Delta_et -0.1304912E+00 Pxc 0.7035288E+01 Qxc -0.4047762E+01 3,-1 33 3 -1 1.364217 -1.020207 -1.398548 Rho 0.1096920E+00 |GRAD(Rho)| 0.1870278E-15 GRAD(Rho)x 0.8185726E-16 GRAD(Rho)y 0.1636603E-15 GRAD(Rho)z 0.3865350E-16 Laplacian 0.4688403E+00 (-1/4)Del**2(Rho)) -0.1172101E+00 Diamond 0.6621786E+00 Metallicity 0.3694422E+01 Ellipticity 0.4174502E-01 Gb(Abramov) 0.1503106E+00 Vb(Abramov) -0.1834112E+00 Hb(Abramov) -0.3310055E-01 Ex_ueg -0.3878094E-01 Ec_ueg -0.5915809E-02 Delta_ex -0.4684641E-01 Delta_ec 0.1308362E-01 Delta_et -0.1658439E+00 Pxc 0.6555476E+01 Qxc -0.3580539E+01 3,-1 34 3 +1 0.781638 0.516252 -0.722393 Rho 0.2463701E-01 |GRAD(Rho)| 0.2685841E-14 GRAD(Rho)x 0.2116833E-14 GRAD(Rho)y -0.1071369E-14 GRAD(Rho)z -0.1258938E-14 Laplacian 0.9053357E-01 (-1/4)Del**2(Rho)) -0.2263339E-01 Diamond 0.9069639E-02 Metallicity 0.1587755E+01 Ellipticity -0.2062166E+01 Gb(Abramov) 0.2107831E-01 Vb(Abramov) -0.1952322E-01 Hb(Abramov) 0.1555085E-02 Ex_ueg -0.5294630E-02 Ec_ueg -0.1070455E-02 Delta_ex -0.5328003E-02 Delta_ec 0.1035030E-02 Delta_et -0.9225125E-02 Pxc 0.4946148E+01 Qxc -0.5147682E+01 3,+1 35 3 -1 1.485584 0.741283 -1.451360 Rho 0.1071234E+00 |GRAD(Rho)| 0.1687462E-13 GRAD(Rho)x 0.9022337E-14 GRAD(Rho)y -0.1415515E-13 GRAD(Rho)z 0.1726851E-14 Laplacian 0.4610775E+00 (-1/4)Del**2(Rho)) -0.1152694E+00 Diamond 0.6356748E+00 Metallicity 0.3611157E+01 Ellipticity 0.3729058E-01 Gb(Abramov) 0.1462222E+00 Vb(Abramov) -0.1771751E+00 Hb(Abramov) -0.3095285E-01 Ex_ueg -0.3757487E-01 Ec_ueg -0.5758546E-02 Delta_ex -0.4585931E-01 Delta_ec 0.1301306E-01 Delta_et -0.1643056E+00 Pxc 0.6525062E+01 Qxc -0.3524098E+01 3,-1 36 3 -1 -0.333125 0.838812 -0.405935 Rho 0.4542430E-01 |GRAD(Rho)| 0.1422099E-15 GRAD(Rho)x 0.6154668E-16 GRAD(Rho)y -0.9229567E-16 GRAD(Rho)z 0.8897848E-16 Laplacian 0.1724496E+00 (-1/4)Del**2(Rho)) -0.4311240E-01 Diamond 0.7277995E-01 Metallicity 0.2310812E+01 Ellipticity 0.3120075E-01 Gb(Abramov) 0.4534571E-01 Vb(Abramov) -0.4757902E-01 Hb(Abramov) -0.2233308E-02 Ex_ueg -0.1197023E-01 Ec_ueg -0.2163552E-02 Delta_ex -0.1366372E-01 Delta_ec 0.4796829E-02 Delta_et -0.4924935E-01 Pxc 0.5532677E+01 Qxc -0.2848490E+01 3,-1 37 3 -1 -1.434887 -2.091232 -1.827651 Rho 0.2380750E+00 |GRAD(Rho)| 0.8142103E-15 GRAD(Rho)x 0.3590335E-15 GRAD(Rho)y 0.4591054E-15 GRAD(Rho)z 0.5685556E-15 Laplacian 0.8867254E+00 (-1/4)Del**2(Rho)) -0.2216814E+00 Diamond 0.3076210E+01 Metallicity 0.7106902E+01 Ellipticity 0.2171386E-01 Gb(Abramov) 0.4103655E+00 Vb(Abramov) -0.5990497E+00 Hb(Abramov) -0.1886842E+00 Ex_ueg -0.1089775E+00 Ec_ueg -0.1430615E-01 Delta_ex -0.1067500E+00 Delta_ec 0.1935057E-01 Delta_et -0.2667191E+00 Pxc 0.7617530E+01 Qxc -0.5516633E+01 3,-1 38 3 -1 -1.284411 -2.068050 -0.341218 Rho 0.2409566E+00 |GRAD(Rho)| 0.1866796E-15 GRAD(Rho)x 0.8231805E-16 GRAD(Rho)y -0.1610582E-15 GRAD(Rho)z 0.4618701E-16 Laplacian 0.8572323E+00 (-1/4)Del**2(Rho)) -0.2143081E+00 Diamond 0.3064312E+01 Metallicity 0.7500310E+01 Ellipticity 0.3293403E-02 Gb(Abramov) 0.4107682E+00 Vb(Abramov) -0.6072284E+00 Hb(Abramov) -0.1964601E+00 Ex_ueg -0.1107397E+00 Ec_ueg -0.1450526E-01 Delta_ex -0.1037739E+00 Delta_ec 0.1908458E-01 Delta_et -0.2651441E+00 Pxc 0.7634451E+01 Qxc -0.5437582E+01 3,-1 39 3 -1 -0.814115 0.018865 2.320829 Rho 0.2067790E+00 |GRAD(Rho)| 0.2419655E-12 GRAD(Rho)x 0.2183878E-12 GRAD(Rho)y 0.4203495E-13 GRAD(Rho)z -0.9532652E-13 Laplacian 0.5838102E+00 (-1/4)Del**2(Rho)) -0.1459526E+00 Diamond 0.1669240E+01 Metallicity 0.8534647E+01 Ellipticity 0.3793489E-02 Gb(Abramov) 0.3049106E+00 Vb(Abramov) -0.4638687E+00 Hb(Abramov) -0.1589581E+00 Ex_ueg -0.9030816E-01 Ec_ueg -0.1217295E-01 Delta_ex -0.6749839E-01 Delta_ec 0.1280204E-01 Delta_et -0.1735371E+00 Pxc 0.7418757E+01 Qxc -0.5272472E+01 3,-1 40 3 -1 -0.257879 2.371209 1.238664 Rho 0.3392313E-01 |GRAD(Rho)| 0.5251790E-16 GRAD(Rho)x 0.2938046E-16 GRAD(Rho)y -0.3028052E-16 GRAD(Rho)z 0.3127313E-16 Laplacian 0.1067470E+00 (-1/4)Del**2(Rho)) -0.2668676E-01 Diamond 0.4615942E-01 Metallicity 0.2294830E+01 Ellipticity 0.3854736E-01 Gb(Abramov) 0.2799810E-01 Vb(Abramov) -0.2930945E-01 Hb(Abramov) -0.1311344E-02 Ex_ueg -0.8110475E-02 Ec_ueg -0.1547686E-02 Delta_ex -0.9008555E-02 Delta_ec 0.5025085E-02 Delta_et -0.4777430E-01 Pxc 0.5240388E+01 Qxc -0.1792717E+01 3,-1 41 3 -1 0.196063 1.645410 -1.389895 Rho 0.1732511E+00 |GRAD(Rho)| 0.5536356E-16 GRAD(Rho)x -0.5480642E-16 GRAD(Rho)y 0.2192121E-17 GRAD(Rho)z 0.7521653E-17 Laplacian 0.6640415E+00 (-1/4)Del**2(Rho)) -0.1660104E+00 Diamond 0.1597226E+01 Metallicity 0.5587421E+01 Ellipticity 0.3573856E-01 Gb(Abramov) 0.2652686E+00 Vb(Abramov) -0.3645267E+00 Hb(Abramov) -0.9925817E-01 Ex_ueg -0.7133234E-01 Ec_ueg -0.9948181E-02 Delta_ex -0.7388570E-01 Delta_ec 0.1620289E-01 Delta_et -0.2195375E+00 Pxc 0.7170390E+01 Qxc -0.4560033E+01 3,-1 42 3 -1 0.257799 0.901219 2.160816 Rho 0.1585015E+00 |GRAD(Rho)| 0.1432277E-15 GRAD(Rho)x 0.4683753E-16 GRAD(Rho)y 0.1353084E-15 GRAD(Rho)z 0.3469447E-17 Laplacian 0.3475370E+00 (-1/4)Del**2(Rho)) -0.8688424E-01 Diamond 0.7951100E+00 Metallicity 0.9204517E+01 Ellipticity 0.6404069E-01 Gb(Abramov) 0.1912107E+00 Vb(Abramov) -0.2955372E+00 Hb(Abramov) -0.1043265E+00 Ex_ueg -0.6335236E-01 Ec_ueg -0.8989933E-02 Delta_ex -0.3822771E-01 Delta_ec 0.9401125E-02 Delta_et -0.1278362E+00 Pxc 0.7047033E+01 Qxc -0.4066291E+01 3,-1 43 3 -1 0.251624 2.185370 1.866420 Rho 0.3173931E+00 |GRAD(Rho)| 0.1588494E-12 GRAD(Rho)x 0.1369133E-12 GRAD(Rho)y 0.1678737E-13 GRAD(Rho)z 0.7877867E-13 Laplacian -0.1627038E+01 (-1/4)Del**2(Rho)) 0.4067596E+00 Diamond 0.5654843E+01 Metallicity -0.6254766E+01 Ellipticity 0.1634590E-01 Gb(Abramov) 0.1528580E+00 Vb(Abramov) -0.7124755E+00 Hb(Abramov) -0.5596175E+00 Ex_ueg -0.1598999E+00 Ec_ueg -0.1995348E-01 Delta_ex 0.1614167E+00 Delta_ec 0.5692456E-01 Delta_et -0.1346159E+01 Pxc 0.8013637E+01 Qxc 0.2835625E+01 3,-1 44 3 -1 2.563097 -0.239083 -2.092703 Rho 0.2138956E+00 |GRAD(Rho)| 0.6169374E-14 GRAD(Rho)x -0.3749984E-14 GRAD(Rho)y 0.4307061E-15 GRAD(Rho)z 0.4879886E-14 Laplacian 0.7990543E+00 (-1/4)Del**2(Rho)) -0.1997636E+00 Diamond 0.2449130E+01 Metallicity 0.6597407E+01 Ellipticity 0.2661074E-01 Gb(Abramov) 0.3528293E+00 Vb(Abramov) -0.5058950E+00 Hb(Abramov) -0.1530657E+00 Ex_ueg -0.9447585E-01 Ec_ueg -0.1265329E-01 Delta_ex -0.9363024E-01 Delta_ec 0.1812352E-01 Delta_et -0.2491538E+00 Pxc 0.7466507E+01 Qxc -0.5166228E+01 3,-1 45 3 -1 2.644015 -0.196272 -0.566752 Rho 0.2177139E+00 |GRAD(Rho)| 0.4889781E-15 GRAD(Rho)x -0.1661540E-15 GRAD(Rho)y 0.1291386E-16 GRAD(Rho)z -0.4597017E-15 Laplacian 0.7852441E+00 (-1/4)Del**2(Rho)) -0.1963110E+00 Diamond 0.2480901E+01 Metallicity 0.6914360E+01 Ellipticity 0.9629002E-02 Gb(Abramov) 0.3571015E+00 Vb(Abramov) -0.5178920E+00 Hb(Abramov) -0.1607905E+00 Ex_ueg -0.9673119E-01 Ec_ueg -0.1291216E-01 Delta_ex -0.9256883E-01 Delta_ec 0.1796283E-01 Delta_et -0.2481486E+00 Pxc 0.7491481E+01 Qxc -0.5153355E+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 24 22 41 35 25 26 36 29 38 37 21 33 44 45 30 40 27 32 39 42 31 43 1 1 2 2 3 3 3 4 4 4 4 5 6 6 6 11 13 14 14 14 15 17 3 4 3 6 10 11 13 5 7 12 13 6 8 9 13 18 14 15 16 17 19 18 1.926003 1.951518 1.864764 2.039518 1.741837 1.763903 2.428388 1.875844 1.743413 1.746105 2.393859 2.031482 1.788122 1.783110 2.495430 1.823701 1.748203 1.777936 1.649394 1.776855 0.982698 1.000315 1.926545 1.952103 1.865043 2.040069 1.741851 1.763957 2.429436 1.876136 1.743459 1.746126 2.395376 2.032010 1.788159 1.783168 2.497368 1.839195 1.748230 1.778346 1.649444 1.777181 0.983021 1.000475 25 25 23 24 22 25 27 25 23 23 27 26 22 23 29 24 25 24 23 22 19 19 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O W W O Ta O O O O O O O As O O O H H -0.9891 -0.9920 2.3821 2.3479 -0.9986 2.1084 -0.7967 -0.9189 -0.9145 -0.7869 -0.8555 -0.7947 -1.0803 1.9522 -0.6991 -0.8738 -0.7245 0.3125 0.3214 1.9438 1.9443 2.1106 2.1148 1.9425 2.1153 1.9665 1.9459 1.9465 1.9646 1.9644 1.9619 1.9210 0.9516 1.9011 1.9619 1.8965 0.5535 0.5884 5.0106 5.0142 6.1250 6.1273 5.0228 6.0967 4.7943 4.9452 4.9394 4.7870 4.8561 4.7982 5.1279 1.5524 4.7607 4.8787 4.7909 0.1340 0.0902 0.0347 0.0336 3.3555 3.3834 0.0333 2.6498 0.0358 0.0278 0.0286 0.0353 0.0351 0.0346 0.0314 10.5437 0.0373 0.0332 0.0371 0.0000 0.0000 0.0000 0.0000 14.0268 14.0267 0.0000 14.0298 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 O O W W O Ta O O O O O O O As O O O H H -0.951828 -0.962382 2.412171 2.405186 -0.970253 2.245776 -0.848390 -1.000118 -0.984534 -0.831052 -0.823587 -0.844218 -1.112873 2.298992 -0.579713 -0.999905 -0.618215 0.058757 0.106187 -0.768266 -0.780738 1.916601 1.920788 -0.800322 1.834674 -0.718416 -0.911825 -0.878457 -0.707585 -0.716543 -0.726987 -0.799563 1.700727 -0.689634 -0.875994 -0.714407 0.329972 0.385975 -0.809809 -0.808619 1.992422 1.957375 -0.835302 1.877209 -0.711573 -0.920294 -0.894577 -0.700428 -0.839063 -0.724879 -0.834400 1.696045 -0.540345 -0.849251 -0.899651 0.564837 0.280302 -4.87140717 0.64270403 6.93716376 8.50105389 -18.51720547 -0.81446230 16.54437030 17.04733230 -8.46518066 1.46987318 -118.6977 138.1139 -27.3974 -134.5800 -7.1390 -149.7001 Jun19-2024 11:39:49 Nodes: 1 Procs: 1 Jun19-2024 11:39:50 Nodes: 1 Procs: 1 0 Jun19-2024 11:39:53 Nodes: 1 Procs: 1 Jun19-2024 11:39:55 Nodes: 1 Procs: 1 Arsenic (TZP, 3p frozen) 0 Jun19-2024 11:39:57 Nodes: 1 Procs: 1 Jun19-2024 11:40:00 Nodes: 1 Procs: 1 Tantalum (TZP, 4d frozen) 0 Jun19-2024 11:40:04 Nodes: 1 Procs: 1 Jun19-2024 11:40:06 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Jun19-2024 11:40:10 Nodes: 1 Procs: 1 Jun19-2024 11:40:12 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Jun19-2024 11:40:15 Nodes: 1 Procs: 5 *** (NO TITLE) *** -2 -5.23359448 -5.43402733 -5.42396265 -5.48931331 -5.49485622 -5.49651191 -5.49784452 -5.49854718 -5.49903252 -5.49997531 -5.50053860 -5.50078881 -5.50132047 -5.50135923 -5.50138191 -5.50139107 -5.50139670 -5.50138929 -5.50138593 -5.50137815 GEOMETRY CONVERGED