ion-CSP 2.1.4__py3-none-any.whl → 2.1.8__py3-none-any.whl
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- ion_CSP/__init__.py +2 -2
- ion_CSP/convert_SMILES.py +32 -10
- ion_CSP/empirical_estimate.py +136 -18
- ion_CSP/gen_opt.py +83 -33
- ion_CSP/identify_molecules.py +15 -0
- ion_CSP/log_and_time.py +55 -8
- ion_CSP/mlp_opt.py +52 -6
- ion_CSP/model/model.pt +0 -0
- ion_CSP/model/options/README.md +5 -0
- ion_CSP/model/options/model.ckpt-4000000.pt +0 -0
- ion_CSP/param/INCAR_0 +16 -0
- ion_CSP/param/INCAR_1 +19 -0
- ion_CSP/param/INCAR_2 +19 -0
- ion_CSP/param/INCAR_3 +19 -0
- ion_CSP/param/POTCAR_C +2319 -0
- ion_CSP/param/POTCAR_H +1563 -0
- ion_CSP/param/POTCAR_N +2351 -0
- ion_CSP/param/POTCAR_O +2487 -0
- ion_CSP/param/g16_sub.sh +21 -0
- ion_CSP/param/sub_final.sh +91 -0
- ion_CSP/param/sub_ori.sh +74 -0
- ion_CSP/param/sub_supple.sh +56 -0
- ion_CSP/read_mlp_density.py +15 -1
- ion_CSP/task_manager.py +2 -2
- ion_CSP/upload_download.py +0 -1
- ion_CSP/vasp_processing.py +48 -20
- {ion_csp-2.1.4.dist-info → ion_csp-2.1.8.dist-info}/METADATA +45 -16
- ion_csp-2.1.8.dist-info/RECORD +43 -0
- {ion_csp-2.1.4.dist-info → ion_csp-2.1.8.dist-info}/licenses/LICENSE +1 -1
- {ion_csp-2.1.4.dist-info → ion_csp-2.1.8.dist-info}/top_level.txt +0 -1
- ion_csp-2.1.4.dist-info/RECORD +0 -28
- {run → ion_CSP/run}/__init__.py +0 -0
- {run → ion_CSP/run}/main_CSP.py +0 -0
- {run → ion_CSP/run}/main_EE.py +0 -0
- {run → ion_CSP/run}/run_convert_SMILES.py +0 -0
- {run → ion_CSP/run}/run_empirical_estimate.py +0 -0
- {run → ion_CSP/run}/run_gen_opt.py +0 -0
- {run → ion_CSP/run}/run_read_mlp_density.py +0 -0
- {run → ion_CSP/run}/run_upload_download.py +0 -0
- {run → ion_CSP/run}/run_vasp_processing.py +0 -0
- {ion_csp-2.1.4.dist-info → ion_csp-2.1.8.dist-info}/WHEEL +0 -0
- {ion_csp-2.1.4.dist-info → ion_csp-2.1.8.dist-info}/entry_points.txt +0 -0
ion_CSP/param/POTCAR_H
ADDED
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@@ -0,0 +1,1563 @@
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PAW_PBE H 15Jun2001
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1.00000000000000
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parameters from PSCTR are:
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VRHFIN =H: ultrasoft test
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LEXCH = PE
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EATOM = 12.4884 eV, 0.9179 Ry
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TITEL = PAW_PBE H 15Jun2001
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LULTRA = F use ultrasoft PP ?
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IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
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RPACOR = 0.000 partial core radius
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POMASS = 1.000; ZVAL = 1.000 mass and valenz
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RCORE = 1.100 outmost cutoff radius
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RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
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ENMAX = 250.000; ENMIN = 200.000 eV
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RCLOC = 0.701 cutoff for local pot
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LCOR = T correct aug charges
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LPAW = T paw PP
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EAUG = 400.000
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RMAX = 1.123 core radius for proj-oper
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RAUG = 1.200 factor for augmentation sphere
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RDEP = 1.112 radius for radial grids
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RDEPT = 0.926 core radius for aug-charge
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Atomic configuration
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2 entries
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n l j E occ.
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1 0 0.50 -6.4927 1.0000
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2 1 0.50 -3.4015 0.0000
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Description
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l E TYP RCUT TYP RCUT
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0 -6.4927494 23 1.100
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0 6.8029130 23 1.100
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1 -4.0817478 23 1.100
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Error from kinetic energy argument (eV)
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NDATA = 100
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STEP = 20.000 1.050
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5.77 5.50 5.37 5.11 4.99 4.75 4.52 4.40
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4.19 3.98 3.88 3.68 3.49 3.31 3.14 2.98
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2.83 2.68 2.54 2.35 2.22 2.11 1.94 1.84
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1.74 1.61 1.48 1.40 1.29 1.19 1.09 1.01
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0.925 0.851 0.782 0.719 0.642 0.590 0.526 0.482
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0.430 0.382 0.339 0.301 0.267 0.236 0.209 0.178
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0.157 0.133 0.113 0.988E-01 0.832E-01 0.697E-01 0.562E-01 0.467E-01
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0.386E-01 0.305E-01 0.239E-01 0.186E-01 0.143E-01 0.109E-01 0.820E-02 0.580E-02
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0.425E-02 0.291E-02 0.195E-02 0.130E-02 0.808E-03 0.544E-03 0.368E-03 0.278E-03
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0.239E-03 0.227E-03 0.225E-03 0.224E-03 0.218E-03 0.204E-03 0.181E-03 0.156E-03
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0.127E-03 0.983E-04 0.735E-04 0.520E-04 0.369E-04 0.274E-04 0.225E-04 0.204E-04
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0.201E-04 0.200E-04 0.193E-04 0.178E-04 0.151E-04 0.121E-04 0.914E-05 0.676E-05
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0.512E-05 0.437E-05 0.412E-05 0.410E-05
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END of PSCTR-controll parameters
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local part
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170.075338972103
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0.24361675E+01 0.24358438E+01 0.24348697E+01 0.24332467E+01 0.24309759E+01
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0.24280585E+01 0.24244962E+01 0.24202910E+01 0.24154452E+01 0.24099615E+01
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0.24038429E+01 0.23970925E+01 0.23897140E+01 0.23817112E+01 0.23730884E+01
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0.23638500E+01 0.23540009E+01 0.23435463E+01 0.23324918E+01 0.23208434E+01
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0.23086076E+01 0.22957912E+01 0.22824016E+01 0.22684466E+01 0.22539345E+01
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0.22388742E+01 0.22232749E+01 0.22071466E+01 0.21904995E+01 0.21733446E+01
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0.21556932E+01 0.21375571E+01 0.21189488E+01 0.20998810E+01 0.20803670E+01
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0.20604206E+01 0.20400561E+01 0.20192881E+01 0.19981317E+01 0.19766025E+01
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0.19547164E+01 0.19324900E+01 0.19099398E+01 0.18870833E+01 0.18639378E+01
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0.18405213E+01 0.18168520E+01 0.17929483E+01 0.17688290E+01 0.17445131E+01
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0.17200197E+01 0.16953681E+01 0.16705779E+01 0.16456684E+01 0.16206593E+01
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0.15955702E+01 0.15704206E+01 0.15452301E+01 0.15200181E+01 0.14948040E+01
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0.14696067E+01 0.14444455E+01 0.14193389E+01 0.13943054E+01 0.13693634E+01
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0.13445305E+01 0.13198243E+01 0.12952620E+01 0.12708602E+01 0.12466351E+01
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0.12226024E+01 0.11987774E+01 0.11751747E+01 0.11518084E+01 0.11286919E+01
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0.11058381E+01 0.10832593E+01 0.10609670E+01 0.10389722E+01 0.10172850E+01
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0.99591506E+00 0.97487120E+00 0.95416158E+00 0.93379367E+00 0.91377423E+00
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0.89410930E+00 0.87480424E+00 0.85586371E+00 0.83729166E+00 0.81909138E+00
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0.80126545E+00 0.78381581E+00 0.76674374E+00 0.75004987E+00 0.73373423E+00
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0.71779623E+00 0.70223469E+00 0.68704790E+00 0.67223359E+00 0.65778899E+00
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0.64371083E+00 0.62999539E+00 0.61663851E+00 0.60363564E+00 0.59098183E+00
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0.57867178E+00 0.56669988E+00 0.55506021E+00 0.54374657E+00 0.53275254E+00
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0.52207146E+00 0.51169647E+00 0.50162059E+00 0.49183665E+00 0.48233738E+00
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0.47311545E+00 0.46416343E+00 0.45547387E+00 0.44703928E+00 0.43885221E+00
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0.43090520E+00 0.42319086E+00 0.41570186E+00 0.40843093E+00 0.40137093E+00
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0.39451480E+00 0.38785563E+00 0.38138662E+00 0.37510113E+00 0.36899267E+00
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0.36305492E+00 0.35728172E+00 0.35166708E+00 0.34620521E+00 0.34089048E+00
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0.33571746E+00 0.33068091E+00 0.32577576E+00 0.32099717E+00 0.31634046E+00
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0.31180113E+00 0.30737491E+00 0.30305766E+00 0.29884547E+00 0.29473457E+00
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0.29072138E+00 0.28680248E+00 0.28297461E+00 0.27923465E+00 0.27557964E+00
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0.27200675E+00 0.26851329E+00 0.26509669E+00 0.26175448E+00 0.25848433E+00
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0.25528399E+00 0.25215132E+00 0.24908428E+00 0.24608088E+00 0.24313924E+00
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0.24025756E+00 0.23743407E+00 0.23466710E+00 0.23195502E+00 0.22929625E+00
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0.22668928E+00 0.22413261E+00 0.22162480E+00 0.21916444E+00 0.21675016E+00
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0.21438060E+00 0.21205445E+00 0.20977041E+00 0.20752719E+00 0.20532354E+00
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0.20315824E+00 0.20103005E+00 0.19893780E+00 0.19688029E+00 0.19485638E+00
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0.19286493E+00 0.19090482E+00 0.18897497E+00 0.18707430E+00 0.18520178E+00
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0.18335637E+00 0.18153710E+00 0.17974299E+00 0.17797310E+00 0.17622652E+00
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0.17450237E+00 0.17279980E+00 0.17111800E+00 0.16945618E+00 0.16781359E+00
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0.16618952E+00 0.16458329E+00 0.16299427E+00 0.16142185E+00 0.15986548E+00
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0.15832464E+00 0.15679885E+00 0.15528768E+00 0.15379074E+00 0.15230767E+00
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0.15083817E+00 0.14938195E+00 0.14793880E+00 0.14650851E+00 0.14509094E+00
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0.14368594E+00 0.14229345E+00 0.14091340E+00 0.13954576E+00 0.13819055E+00
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0.13684780E+00 0.13551756E+00 0.13419992E+00 0.13289498E+00 0.13160287E+00
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0.13032374E+00 0.12905775E+00 0.12780507E+00 0.12656590E+00 0.12534042E+00
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0.12412885E+00 0.12293139E+00 0.12174826E+00 0.12057967E+00 0.11942583E+00
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0.11828694E+00 0.11716320E+00 0.11605479E+00 0.11496190E+00 0.11388469E+00
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0.11282332E+00 0.11177791E+00 0.11074859E+00 0.10973545E+00 0.10873859E+00
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0.10775806E+00 0.10679390E+00 0.10584613E+00 0.10491475E+00 0.10399974E+00
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0.10310104E+00 0.10221858E+00 0.10135227E+00 0.10050197E+00 0.99667555E-01
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0.98848839E-01 0.98045629E-01 0.97257704E-01 0.96484823E-01 0.95726718E-01
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0.94983104E-01 0.94253671E-01 0.93538094E-01 0.92836028E-01 0.92147111E-01
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0.91470966E-01 0.90807204E-01 0.90155420E-01 0.89515201E-01 0.88886123E-01
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0.88267755E-01 0.87659657E-01 0.87061387E-01 0.86472496E-01 0.85892535E-01
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0.85321052E-01 0.84757597E-01 0.84201723E-01 0.83652985E-01 0.83110946E-01
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0.82575173E-01 0.82045245E-01 0.81520750E-01 0.81001287E-01 0.80486470E-01
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0.77475467E-01 0.76983711E-01 0.76494120E-01 0.76006474E-01 0.75520571E-01
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145
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146
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147
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148
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149
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150
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151
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152
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153
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154
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155
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156
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157
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158
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159
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160
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161
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162
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163
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164
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165
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166
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167
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168
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169
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170
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171
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172
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173
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174
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175
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176
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177
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178
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179
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180
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181
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182
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183
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184
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185
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186
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187
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188
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189
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190
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191
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192
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193
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194
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195
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196
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197
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198
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199
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200
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201
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202
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203
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204
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205
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0.10936299E-01 0.10906465E-01 0.10877032E-01 0.10848006E-01 0.10819387E-01
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206
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207
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208
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209
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210
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|
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211
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212
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213
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214
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215
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216
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217
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218
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0.92875950E-02 0.92629004E-02 0.92384663E-02 0.92143045E-02 0.91904252E-02
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219
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0.91668370E-02 0.91435462E-02 0.91205575E-02 0.90978735E-02 0.90754949E-02
|
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220
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0.90534203E-02 0.90316465E-02 0.90101684E-02 0.89889792E-02 0.89680703E-02
|
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221
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0.89474315E-02 0.89270514E-02 0.89069168E-02 0.88870137E-02 0.88673270E-02
|
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222
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0.88478404E-02 0.88285371E-02 0.88093996E-02 0.87904098E-02 0.87715495E-02
|
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223
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0.87528000E-02 0.87341429E-02 0.87155597E-02 0.86970321E-02 0.86785424E-02
|
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224
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0.86600734E-02 0.86416084E-02 0.86231320E-02 0.86046294E-02 0.85860872E-02
|
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225
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|
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226
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227
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0.83770372E-02 0.83574859E-02 0.83378525E-02 0.83181439E-02 0.82983685E-02
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228
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0.82785352E-02 0.82586544E-02 0.82387371E-02 0.82187952E-02 0.81988412E-02
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229
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0.81788880E-02 0.81589493E-02 0.81390387E-02 0.81191702E-02 0.80993578E-02
|
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230
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0.80796153E-02 0.80599563E-02 0.80403940E-02 0.80209411E-02 0.80016097E-02
|
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231
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0.79824109E-02 0.79633552E-02 0.79444518E-02 0.79257089E-02 0.79071337E-02
|
|
232
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+
0.78887320E-02 0.78705084E-02 0.78524662E-02 0.78346073E-02 0.78169327E-02
|
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233
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0.77994416E-02 0.77821323E-02 0.77650018E-02 0.77480461E-02 0.77312597E-02
|
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234
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0.77146366E-02 0.76981692E-02 0.76818496E-02 0.76656686E-02 0.76496164E-02
|
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235
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0.76336827E-02 0.76178563E-02 0.76021257E-02 0.75864791E-02 0.75709043E-02
|
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236
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0.75553893E-02 0.75399216E-02 0.75244892E-02 0.75090803E-02 0.74936835E-02
|
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237
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0.74782877E-02 0.74628829E-02 0.74474592E-02 0.74320081E-02 0.74165217E-02
|
|
238
|
+
0.74009930E-02 0.73854163E-02 0.73697867E-02 0.73541005E-02 0.73383551E-02
|
|
239
|
+
0.73225489E-02 0.73066816E-02 0.72907538E-02 0.72747672E-02 0.72587245E-02
|
|
240
|
+
0.72426295E-02 0.72264869E-02 0.72103023E-02 0.71940821E-02 0.71778338E-02
|
|
241
|
+
0.71615653E-02 0.71452853E-02 0.71290031E-02 0.71127286E-02 0.70964719E-02
|
|
242
|
+
0.70802435E-02 0.70640541E-02 0.70479144E-02 0.70318352E-02 0.70158268E-02
|
|
243
|
+
0.69998996E-02 0.69840634E-02 0.69683274E-02 0.69527005E-02 0.69371907E-02
|
|
244
|
+
0.69218054E-02 0.69065510E-02 0.68914332E-02 0.68764567E-02 0.68616255E-02
|
|
245
|
+
0.68469424E-02 0.68324093E-02 0.68180272E-02 0.68037962E-02 0.67897153E-02
|
|
246
|
+
0.67757826E-02 0.67619954E-02 0.67483499E-02 0.67348415E-02 0.67214650E-02
|
|
247
|
+
0.67082139E-02 0.66950815E-02 0.66820600E-02 0.66691414E-02 0.66563167E-02
|
|
248
|
+
0.66435770E-02 0.66309126E-02 0.66183138E-02 0.66057709E-02 0.65932738E-02
|
|
249
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+
0.65808130E-02 0.65683787E-02 0.65559616E-02 0.65435530E-02 0.65311442E-02
|
|
250
|
+
0.65187274E-02 0.65062953E-02 0.64938412E-02 0.64813592E-02 0.64688439E-02
|
|
251
|
+
0.64562910E-02 0.64436966E-02 0.64310580E-02 0.64183730E-02 0.64056404E-02
|
|
252
|
+
0.63928596E-02 0.63800311E-02 0.63671561E-02 0.63542365E-02 0.63412751E-02
|
|
253
|
+
0.63282753E-02 0.63152413E-02 0.63021781E-02 0.62890910E-02 0.62759860E-02
|
|
254
|
+
gradient corrections used for XC
|
|
255
|
+
5
|
|
256
|
+
atomic pseudo charge-density
|
|
257
|
+
0.10000000E+01 0.99507271E+00 0.98052707E+00 0.95704568E+00 0.92568373E+00
|
|
258
|
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0.88776197E+00 0.84474519E+00 0.79812454E+00 0.74931839E+00 0.69959966E+00
|
|
259
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0.65005177E+00 0.60155049E+00 0.55476631E+00 0.51018082E+00 0.46811135E+00
|
|
260
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0.42873902E+00 0.39213662E+00 0.35829427E+00 0.32714173E+00 0.29856681E+00
|
|
261
|
+
0.27243019E+00 0.24857680E+00 0.22684441E+00 0.20706984E+00 0.18909339E+00
|
|
262
|
+
0.17276170E+00 0.15792970E+00 0.14446162E+00 0.13223147E+00 0.12112317E+00
|
|
263
|
+
0.11103030E+00 0.10185573E+00 0.93511122E-01 0.85916370E-01 0.78998981E-01
|
|
264
|
+
0.72693483E-01 0.66940835E-01 0.61687850E-01 0.56886663E-01 0.52494223E-01
|
|
265
|
+
0.48471824E-01 0.44784673E-01 0.41401501E-01 0.38294197E-01 0.35437485E-01
|
|
266
|
+
0.32808629E-01 0.30387170E-01 0.28154684E-01 0.26094570E-01 0.24191860E-01
|
|
267
|
+
0.22433043E-01 0.20805918E-01 0.19299454E-01 0.17903669E-01 0.16609522E-01
|
|
268
|
+
0.15408814E-01 0.14294104E-01 0.13258632E-01 0.12296247E-01 0.11401351E-01
|
|
269
|
+
0.10568838E-01 0.97940489E-02 0.90727275E-02 0.84009799E-02 0.77752401E-02
|
|
270
|
+
0.71922383E-02 0.66489732E-02 0.61426860E-02 0.56708380E-02 0.52310902E-02
|
|
271
|
+
0.48212851E-02 0.44394298E-02 0.40836812E-02 0.37523329E-02 0.34438028E-02
|
|
272
|
+
0.31566226E-02 0.28894274E-02 0.26409474E-02 0.24099994E-02 0.21954799E-02
|
|
273
|
+
0.19963586E-02 0.18116719E-02 0.16405184E-02 0.14820533E-02 0.13354843E-02
|
|
274
|
+
0.12000676E-02 0.10751045E-02 0.95993760E-03 0.85394820E-03 0.75655353E-03
|
|
275
|
+
0.66720422E-03 0.58538210E-03 0.51059815E-03 0.44239061E-03 0.38032331E-03
|
|
276
|
+
0.32398414E-03 0.27298355E-03 0.22695333E-03 0.18554536E-03 0.14843054E-03
|
|
277
|
+
0.11529778E-03 0.85853022E-04 0.59818447E-04 0.36931616E-04 0.16944752E-04
|
|
278
|
+
-0.37596258E-06 -0.15251030E-04 -0.27888246E-04 -0.38483271E-04 -0.47220171E-04
|
|
279
|
+
-0.54271921E-04 -0.59800894E-04 -0.63959316E-04 -0.66889705E-04 -0.68725292E-04
|
|
280
|
+
-0.69590421E-04 -0.69600935E-04 -0.68864550E-04 -0.67481212E-04 -0.65543450E-04
|
|
281
|
+
-0.63136706E-04 -0.60339669E-04 -0.57224588E-04 -0.53857585E-04 -0.50298952E-04
|
|
282
|
+
-0.46603449E-04 -0.42820588E-04 -0.38994910E-04 -0.35166258E-04 -0.31370042E-04
|
|
283
|
+
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|
|
416
|
+
0.44389952E-08 0.44172871E-08 0.43583880E-08 0.42632864E-08 0.41332674E-08
|
|
417
|
+
0.39698979E-08 0.37750103E-08 0.35506830E-08 0.32992204E-08 0.30231294E-08
|
|
418
|
+
0.27250951E-08 0.24079556E-08 0.20746757E-08 0.17283203E-08 0.13720269E-08
|
|
419
|
+
0.10089773E-08 0.64236926E-09 0.27538869E-09 -0.88817403E-10 -0.44716714E-09
|
|
420
|
+
-0.79666932E-09 -0.11344482E-08 -0.14577675E-08 -0.17640519E-08 -0.20509075E-08
|
|
421
|
+
-0.23161397E-08 -0.25577690E-08 -0.27740457E-08 -0.29634625E-08 -0.31247643E-08
|
|
422
|
+
-0.32569564E-08 -0.33593088E-08 -0.34313590E-08 -0.34729125E-08 -0.34840409E-08
|
|
423
|
+
-0.34650790E-08 -0.34166180E-08 -0.33394968E-08 -0.32347912E-08 -0.31038009E-08
|
|
424
|
+
-0.29480357E-08 -0.27692003E-08 -0.25691764E-08 -0.23500045E-08 -0.21138630E-08
|
|
425
|
+
-0.18630473E-08 -0.15999480E-08 -0.13270290E-08 -0.10468057E-08 -0.76182199E-09
|
|
426
|
+
-0.47462716E-09 -0.18775306E-09 0.96308187E-10 0.37512531E-09 0.64634793E-09
|
|
427
|
+
0.90772590E-09 0.11571279E-08 0.13925594E-08 0.16121782E-08 0.18143092E-08
|
|
428
|
+
0.19974559E-08 0.21603108E-08 0.23017642E-08 0.24209115E-08 0.25170591E-08
|
|
429
|
+
0.25897272E-08 0.26386511E-08 0.26637797E-08 0.26652723E-08 0.26434944E-08
|
|
430
|
+
0.25990115E-08 0.25325821E-08 0.24451476E-08 0.23378207E-08 0.22118726E-08
|
|
431
|
+
0.20687187E-08 0.19099044E-08 0.17370893E-08 0.15520315E-08 0.13565700E-08
|
|
432
|
+
0.11526064E-08 0.94208642E-09 0.72698183E-09 0.50927260E-09 0.29092981E-09
|
|
433
|
+
0.73898319E-10 -0.13992052E-09 -0.34868586E-09 -0.55063331E-09 -0.74408955E-09
|
|
434
|
+
-0.92748528E-09 -0.10993671E-08 -0.12584086E-08 -0.14034205E-08 -0.15333600E-08
|
|
435
|
+
-0.16473378E-08 -0.17446241E-08 -0.18246510E-08 -0.18870155E-08 -0.19314795E-08
|
|
436
|
+
-0.19579702E-08 -0.19665787E-08 -0.19575564E-08 -0.19313105E-08 -0.18883962E-08
|
|
437
|
+
-0.18295095E-08 -0.17554778E-08 -0.16672513E-08 -0.15658926E-08 -0.14525654E-08
|
|
438
|
+
-0.13285220E-08 -0.11950894E-08 -0.10536555E-08 -0.90565537E-09 -0.75255756E-09
|
|
439
|
+
-0.59585094E-09 -0.43703077E-09 -0.27758435E-09 -0.11897671E-09 0.37363169E-10
|
|
440
|
+
0.19005491E-09 0.33777816E-09 0.47928315E-09 0.61340079E-09 0.73905256E-09
|
|
441
|
+
0.85525968E-09 0.96115109E-09 0.10559696E-08 0.11390764E-08 0.12099541E-08
|
|
442
|
+
0.12682090E-08 0.13135729E-08 0.13459040E-08 0.13651864E-08 0.13715280E-08
|
|
443
|
+
0.13651565E-08 0.13464140E-08 0.13157514E-08 0.12737218E-08 0.12209744E-08
|
|
444
|
+
0.11582468E-08 0.10863562E-08 0.10061901E-08 0.91869452E-09 0.82486429E-09
|
|
445
|
+
0.72573186E-09 0.62235757E-09 0.51581957E-09 0.40720333E-09 0.29759065E-09
|
|
446
|
+
0.18804839E-09 0.79617864E-10 -0.26694861E-10 -0.12992735E-09 -0.22916843E-09
|
|
447
|
+
-0.32356550E-09 -0.41233183E-09 -0.49475360E-09 -0.57019611E-09 -0.63810863E-09
|
|
448
|
+
-0.69802753E-09 -0.74957813E-09 -0.79247588E-09 -0.82652720E-09 -0.85163006E-09
|
|
449
|
+
-0.86777396E-09 -0.87503857E-09 -0.87359079E-09 -0.86368046E-09 -0.84563529E-09
|
|
450
|
+
-0.81985561E-09 -0.78680923E-09 -0.74702617E-09 -0.70109273E-09 -0.64964445E-09
|
|
451
|
+
-0.59335802E-09 -0.53294258E-09 -0.46913126E-09 -0.40267319E-09 -0.33432629E-09
|
|
452
|
+
-0.26485010E-09 -0.19499832E-09 -0.12551082E-09 -0.57105287E-10 0.95305931E-11
|
|
453
|
+
0.73746064E-10 0.13493289E-09 0.19253002E-09 0.24602779E-09 0.29497228E-09
|
|
454
|
+
0.33896962E-09 0.37768995E-09 0.41087033E-09 0.43831615E-09 0.45990107E-09
|
|
455
|
+
0.47556609E-09 0.48531828E-09 0.48922963E-09 0.48743576E-09 0.48013408E-09
|
|
456
|
+
0.46758068E-09 0.45008598E-09 0.42800915E-09 0.40175226E-09 0.37175461E-09
|
|
457
|
+
34.2040403932785 T
|
|
458
|
+
Non local Part
|
|
459
|
+
0 2 0.594199078900351
|
|
460
|
+
-1.78821932145992 -2.97948220375297 -2.97948220375297
|
|
461
|
+
-4.86951231451956
|
|
462
|
+
Reciprocal Space Part
|
|
463
|
+
0.18925024E+02 0.18753244E+02 0.18241190E+02 0.17398641E+02 0.16241658E+02
|
|
464
|
+
0.14792226E+02 0.13077777E+02 0.11130586E+02 0.89870706E+01 0.66869981E+01
|
|
465
|
+
0.42726328E+01 0.17878314E+01 -0.72288486E+00 -0.32152612E+01 -0.56462225E+01
|
|
466
|
+
-0.79747469E+01 -0.10162679E+02 -0.12175468E+02 -0.13982809E+02 -0.15559178E+02
|
|
467
|
+
-0.16884251E+02 -0.17943198E+02 -0.18726842E+02 -0.19231691E+02 -0.19459846E+02
|
|
468
|
+
-0.19418769E+02 -0.19120958E+02 -0.18583499E+02 -0.17827533E+02 -0.16877652E+02
|
|
469
|
+
-0.15761228E+02 -0.14507703E+02 -0.13147858E+02 -0.11713076E+02 -0.10234617E+02
|
|
470
|
+
-0.87429281E+01 -0.72669933E+01 -0.58337520E+01 -0.44675860E+01 -0.31898917E+01
|
|
471
|
+
-0.20187428E+01 -0.96864912E+00 -0.50413695E-01 0.72891258E+00 0.13659809E+01
|
|
472
|
+
0.18610048E+01 0.22175383E+01 0.24421811E+01 0.25442210E+01 0.25352276E+01
|
|
473
|
+
0.24286080E+01 0.22391400E+01 0.19824943E+01 0.16747613E+01 0.13319932E+01
|
|
474
|
+
0.96977378E+00 0.60282627E+00 0.24466820E+00 -0.92679993E-01 -0.39892687E+00
|
|
475
|
+
-0.66567918E+00 -0.88654687E+00 -0.10571842E+01 -0.11752696E+01 -0.12404272E+01
|
|
476
|
+
-0.12540967E+01 -0.12193576E+01 -0.11407144E+01 -0.10238539E+01 -0.87537989E+00
|
|
477
|
+
-0.70253781E+00 -0.51293552E+00 -0.31427052E+00 -0.11407096E+00 0.80542405E-01
|
|
478
|
+
0.26306687E+00 0.42779621E+00 0.56996294E+00 0.68584203E+00 0.77281476E+00
|
|
479
|
+
0.82939296E+00 0.85520488E+00 0.85094532E+00 0.81829337E+00 0.75980224E+00
|
|
480
|
+
0.67876615E+00 0.57906982E+00 0.46502638E+00 0.34120952E+00 0.21228587E+00
|
|
481
|
+
0.82852854E-01 -0.42712696E-01 -0.16039078E+00 -0.26663557E+00 -0.35847089E+00
|
|
482
|
+
-0.43356164E+00 -0.49026014E+00 -0.52762691E+00 -0.54542645E+00 -0.54409949E+00
|
|
483
|
+
Real Space Part
|
|
484
|
+
-0.40771874E+03 -0.40753896E+03 -0.40699980E+03 -0.40610179E+03 -0.40484584E+03
|
|
485
|
+
-0.40323317E+03 -0.40126543E+03 -0.39894456E+03 -0.39627294E+03 -0.39325326E+03
|
|
486
|
+
-0.38988862E+03 -0.38618249E+03 -0.38213873E+03 -0.37776160E+03 -0.37305575E+03
|
|
487
|
+
-0.36802623E+03 -0.36267853E+03 -0.35701856E+03 -0.35105263E+03 -0.34478754E+03
|
|
488
|
+
-0.33823053E+03 -0.33138928E+03 -0.32427199E+03 -0.31688731E+03 -0.30924442E+03
|
|
489
|
+
-0.30135300E+03 -0.29322326E+03 -0.28486596E+03 -0.27629239E+03 -0.26751445E+03
|
|
490
|
+
-0.25854458E+03 -0.24939585E+03 -0.24008192E+03 -0.23061710E+03 -0.22101631E+03
|
|
491
|
+
-0.21129516E+03 -0.20146991E+03 -0.19155749E+03 -0.18157555E+03 -0.17154243E+03
|
|
492
|
+
-0.16147720E+03 -0.15139966E+03 -0.14133033E+03 -0.13129052E+03 -0.12130225E+03
|
|
493
|
+
-0.11138833E+03 -0.10157234E+03 -0.91878614E+02 -0.82332275E+02 -0.72959210E+02
|
|
494
|
+
-0.63786081E+02 -0.54840313E+02 -0.46150094E+02 -0.37744362E+02 -0.29652792E+02
|
|
495
|
+
-0.21905789E+02 -0.14534463E+02 -0.75706153E+01 -0.10467120E+01 0.50041396E+01
|
|
496
|
+
0.10548223E+02 0.15551203E+02 0.19976833E+02 0.23947352E+02 0.28057103E+02
|
|
497
|
+
0.32338822E+02 0.36756611E+02 0.41274501E+02 0.45854087E+02 0.50457194E+02
|
|
498
|
+
0.55044366E+02 0.59574678E+02 0.64009290E+02 0.68302968E+02 0.72418209E+02
|
|
499
|
+
0.76306628E+02 0.79930545E+02 0.83241124E+02 0.86197352E+02 0.88754146E+02
|
|
500
|
+
0.90864763E+02 0.92488430E+02 0.93575677E+02 0.94085369E+02 0.93971950E+02
|
|
501
|
+
0.93189061E+02 0.91697272E+02 0.89448671E+02 0.86402820E+02 0.82519024E+02
|
|
502
|
+
0.77752053E+02 0.72065975E+02 0.65420062E+02 0.57774350E+02 0.49096829E+02
|
|
503
|
+
0.39342887E+02 0.28494130E+02 0.16679271E+02 0.24365950E+01 0.00000000E+00
|
|
504
|
+
Reciprocal Space Part
|
|
505
|
+
-0.84380410E+01 -0.83422438E+01 -0.80567334E+01 -0.75871107E+01 -0.69425723E+01
|
|
506
|
+
-0.61357053E+01 -0.51822091E+01 -0.41005476E+01 -0.29115427E+01 -0.16379187E+01
|
|
507
|
+
-0.30380665E+00 0.10657764E+01 0.24454634E+01 0.38100749E+01 0.51351445E+01
|
|
508
|
+
0.63974224E+01 0.75753432E+01 0.86494483E+01 0.96027546E+01 0.10421059E+02
|
|
509
|
+
0.11093177E+02 0.11611104E+02 0.11970108E+02 0.12168737E+02 0.12208760E+02
|
|
510
|
+
0.12095033E+02 0.11835297E+02 0.11439917E+02 0.10921569E+02 0.10294884E+02
|
|
511
|
+
0.95760537E+01 0.87824183E+01 0.79320389E+01 0.70432682E+01 0.61343304E+01
|
|
512
|
+
0.52229190E+01 0.43258233E+01 0.34585913E+01 0.26352349E+01 0.18679857E+01
|
|
513
|
+
0.11671029E+01 0.54073871E+00 -0.51398183E-02 -0.46677084E+00 -0.84256280E+00
|
|
514
|
+
-0.11330071E+01 -0.13405429E+01 -0.14693797E+01 -0.15252839E+01 -0.15153369E+01
|
|
515
|
+
-0.14476719E+01 -0.13311980E+01 -0.11753186E+01 -0.98965315E+00 -0.78376785E+00
|
|
516
|
+
-0.56692421E+00 -0.34784975E+00 -0.13453686E+00 0.65926241E-01 0.24748936E+00
|
|
517
|
+
0.40523719E+00 0.53544814E+00 0.63561572E+00 0.70443365E+00 0.74174714E+00
|
|
518
|
+
0.74847352E+00 0.72649622E+00 0.67853658E+00 0.60800854E+00 0.51886135E+00
|
|
519
|
+
0.41541576E+00 0.30219888E+00 0.18378284E+00 0.64631822E-01 -0.51038094E-01
|
|
520
|
+
-0.15938292E+00 -0.25703544E+00 -0.34118841E+00 -0.40965496E+00 -0.46090536E+00
|
|
521
|
+
-0.49408034E+00 -0.50898186E+00 -0.50604272E+00 -0.48627714E+00 -0.45121495E+00
|
|
522
|
+
-0.40282234E+00 -0.34341239E+00 -0.27554896E+00 -0.20194725E+00 -0.12537458E+00
|
|
523
|
+
-0.48554605E-01 0.25922105E-01 0.95678383E-01 0.15861958E+00 0.21298966E+00
|
|
524
|
+
0.25741315E+00 0.29092207E+00 0.31296789E+00 0.32341870E+00 0.32254242E+00
|
|
525
|
+
Real Space Part
|
|
526
|
+
0.25837316E+03 0.25826205E+03 0.25792885E+03 0.25737389E+03 0.25659772E+03
|
|
527
|
+
0.25560112E+03 0.25438510E+03 0.25295089E+03 0.25129994E+03 0.24943396E+03
|
|
528
|
+
0.24735486E+03 0.24506480E+03 0.24256618E+03 0.23986166E+03 0.23695411E+03
|
|
529
|
+
0.23384669E+03 0.23054280E+03 0.22704609E+03 0.22336050E+03 0.21949022E+03
|
|
530
|
+
0.21543976E+03 0.21121386E+03 0.20681758E+03 0.20225630E+03 0.19753567E+03
|
|
531
|
+
0.19266166E+03 0.18764058E+03 0.18247905E+03 0.17718404E+03 0.17176285E+03
|
|
532
|
+
0.16622314E+03 0.16057294E+03 0.15482062E+03 0.14897495E+03 0.14304509E+03
|
|
533
|
+
0.13704057E+03 0.13097133E+03 0.12484773E+03 0.11868051E+03 0.11248087E+03
|
|
534
|
+
0.10626040E+03 0.10003117E+03 0.93805629E+02 0.87596714E+02 0.81417789E+02
|
|
535
|
+
0.75282668E+02 0.69205618E+02 0.63201357E+02 0.57285056E+02 0.51472335E+02
|
|
536
|
+
0.45779265E+02 0.40222362E+02 0.34818582E+02 0.29585317E+02 0.24540384E+02
|
|
537
|
+
0.19702020E+02 0.15088866E+02 0.10719959E+02 0.66147158E+01 0.27929175E+01
|
|
538
|
+
-0.72531069E+00 -0.39194941E+01 -0.67680320E+01 -0.93444442E+01 -0.12005009E+02
|
|
539
|
+
-0.14768401E+02 -0.17612181E+02 -0.20513962E+02 -0.23449994E+02 -0.26396758E+02
|
|
540
|
+
-0.29330056E+02 -0.32224898E+02 -0.35057623E+02 -0.37800836E+02 -0.40431827E+02
|
|
541
|
+
-0.42921481E+02 -0.45247126E+02 -0.47379523E+02 -0.49294153E+02 -0.50964143E+02
|
|
542
|
+
-0.52361696E+02 -0.53462620E+02 -0.54237620E+02 -0.54662401E+02 -0.54710098E+02
|
|
543
|
+
-0.54353424E+02 -0.53569243E+02 -0.52329443E+02 -0.50610382E+02 -0.48388306E+02
|
|
544
|
+
-0.45636819E+02 -0.42335059E+02 -0.38459367E+02 -0.33986566E+02 -0.28898211E+02
|
|
545
|
+
-0.23168446E+02 -0.16786908E+02 -0.98299898E+01 -0.14364499E+01 0.00000000E+00
|
|
546
|
+
Non local Part
|
|
547
|
+
1 1 0.594199078900351
|
|
548
|
+
-0.477478817810334
|
|
549
|
+
Reciprocal Space Part
|
|
550
|
+
0.00000000E+00 0.15279168E+00 0.30752124E+00 0.46604653E+00 0.63006765E+00
|
|
551
|
+
0.80105405E+00 0.98017828E+00 0.11682588E+01 0.13657131E+01 0.15725231E+01
|
|
552
|
+
0.17882131E+01 0.20118422E+01 0.22420100E+01 0.24768769E+01 0.27141978E+01
|
|
553
|
+
0.29513677E+01 0.31854799E+01 0.34133929E+01 0.36318064E+01 0.38373418E+01
|
|
554
|
+
0.40266279E+01 0.41963873E+01 0.43435215E+01 0.44651933E+01 0.45589034E+01
|
|
555
|
+
0.46225593E+01 0.46545348E+01 0.46537180E+01 0.46195474E+01 0.45520344E+01
|
|
556
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557
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558
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559
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560
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561
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562
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563
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564
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565
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566
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567
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568
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569
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570
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Real Space Part
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571
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572
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573
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574
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575
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576
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577
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578
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579
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580
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581
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582
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583
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584
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585
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586
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588
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589
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590
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591
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PAW radial sets
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|
592
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363 0.520134355386775
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|
593
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(5E20.12)
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|
594
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augmentation charges (non sperical)
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|
595
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597
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uccopancies in atom
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598
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599
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grid
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619
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621
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623
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630
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631
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632
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633
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634
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635
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636
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637
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638
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640
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641
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642
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650
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660
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661
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662
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663
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664
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665
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666
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667
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668
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669
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670
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673
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674
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aepotential
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675
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686
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720
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721
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722
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725
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726
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727
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729
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737
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740
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744
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745
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747
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748
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749
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750
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751
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752
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753
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754
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755
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756
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761
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765
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768
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771
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772
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773
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774
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775
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782
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783
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784
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785
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788
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789
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790
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791
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792
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793
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794
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795
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796
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797
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798
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799
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800
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801
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802
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803
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804
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805
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806
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807
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808
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809
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810
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811
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812
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813
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814
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815
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816
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817
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818
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819
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820
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821
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0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
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822
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kinetic energy-density
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823
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824
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895
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896
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956
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-0.594506752098E+02 -0.592852023064E+02 -0.591110555939E+02 -0.589278622427E+02 -0.587352396007E+02
|
|
957
|
+
-0.585327951230E+02 -0.583201262402E+02 -0.580968201448E+02 -0.578624534779E+02 -0.576165918931E+02
|
|
958
|
+
-0.573587894748E+02 -0.570885879856E+02 -0.568055159149E+02 -0.565090873026E+02 -0.561988003053E+02
|
|
959
|
+
-0.558741354762E+02 -0.555345537248E+02 -0.551794939215E+02 -0.548083701134E+02 -0.544205683110E+02
|
|
960
|
+
-0.540154428098E+02 -0.535923120034E+02 -0.531504536506E+02 -0.526890995562E+02 -0.522074296313E+02
|
|
961
|
+
-0.517045653109E+02 -0.511795623204E+02 -0.506314028138E+02 -0.500589869481E+02 -0.494611240177E+02
|
|
962
|
+
-0.488365233585E+02 -0.481837853353E+02 -0.475013928548E+02 -0.467877039944E+02 -0.460409464789E+02
|
|
963
|
+
-0.452592148634E+02 -0.444404713407E+02 -0.435825510393E+02 -0.426831724667E+02 -0.417399533181E+02
|
|
964
|
+
-0.407504312143E+02 -0.397120881008E+02 -0.386223762173E+02 -0.375238282596E+02 -0.364583488277E+02
|
|
965
|
+
-0.354223615172E+02 -0.344120532299E+02 -0.334233282092E+02 -0.324518753275E+02 -0.314932332910E+02
|
|
966
|
+
-0.305430031328E+02 -0.295972189875E+02 -0.286529121405E+02 -0.277138961731E+02 -0.268807027160E+02
|
|
967
|
+
-0.260664130351E+02 -0.252730858705E+02 -0.245093210951E+02 -0.237369804927E+02 -0.230177326346E+02
|
|
968
|
+
-0.223202792622E+02 -0.216439601545E+02 -0.209881352061E+02 -0.203521808893E+02 -0.197354951450E+02
|
|
969
|
+
-0.191374976575E+02 -0.185576198385E+02 -0.179953113192E+02
|
|
970
|
+
pspotential valence only
|
|
971
|
+
-0.835364443183E+01 -0.835480471514E+01 -0.835592983867E+01 -0.835702087007E+01 -0.835807884224E+01
|
|
972
|
+
-0.835910475745E+01 -0.836009958644E+01 -0.836106427094E+01 -0.836199972487E+01 -0.836290683408E+01
|
|
973
|
+
-0.836378645693E+01 -0.836463942654E+01 -0.836546655033E+01 -0.836626861160E+01 -0.836704636979E+01
|
|
974
|
+
-0.836780056104E+01 -0.836853189944E+01 -0.836924107781E+01 -0.836992876738E+01 -0.837059561908E+01
|
|
975
|
+
-0.837124226465E+01 -0.837186931595E+01 -0.837247736699E+01 -0.837306699323E+01 -0.837363875307E+01
|
|
976
|
+
-0.837419318797E+01 -0.837473082266E+01 -0.837525216614E+01 -0.837575771220E+01 -0.837624793930E+01
|
|
977
|
+
-0.837672331183E+01 -0.837718427960E+01 -0.837763127942E+01 -0.837806473403E+01 -0.837848505413E+01
|
|
978
|
+
-0.837889263748E+01 -0.837928787009E+01 -0.837967112602E+01 -0.838004276847E+01 -0.838040314880E+01
|
|
979
|
+
-0.838075260865E+01 -0.838109147855E+01 -0.838142007940E+01 -0.838173872233E+01 -0.838204770903E+01
|
|
980
|
+
-0.838234733196E+01 -0.838263787479E+01 -0.838291961258E+01 -0.838319281205E+01 -0.838345773176E+01
|
|
981
|
+
-0.838371462259E+01 -0.838396372759E+01 -0.838420528259E+01 -0.838443951627E+01 -0.838466665035E+01
|
|
982
|
+
-0.838488689980E+01 -0.838510047314E+01 -0.838530757244E+01 -0.838550839365E+01 -0.838570312694E+01
|
|
983
|
+
-0.838589195655E+01 -0.838607506113E+01 -0.838625261389E+01 -0.838642478299E+01 -0.838659173124E+01
|
|
984
|
+
-0.838675361656E+01 -0.838691059214E+01 -0.838706280638E+01 -0.838721040324E+01 -0.838735352234E+01
|
|
985
|
+
-0.838749229913E+01 -0.838762686466E+01 -0.838775734613E+01 -0.838788386698E+01 -0.838800654673E+01
|
|
986
|
+
-0.838812550132E+01 -0.838824084303E+01 -0.838835268091E+01 -0.838846112051E+01 -0.838856626418E+01
|
|
987
|
+
-0.838866821125E+01 -0.838876705775E+01 -0.838886289691E+01 -0.838895581929E+01 -0.838904591216E+01
|
|
988
|
+
-0.838913326065E+01 -0.838921794676E+01 -0.838930005033E+01 -0.838937964851E+01 -0.838945681606E+01
|
|
989
|
+
-0.838953162551E+01 -0.838960414700E+01 -0.838967444854E+01 -0.838974259597E+01 -0.838980865298E+01
|
|
990
|
+
-0.838987268138E+01 -0.838993474093E+01 -0.838999488940E+01 -0.839005318268E+01 -0.839010967509E+01
|
|
991
|
+
-0.839016441888E+01 -0.839021746471E+01 -0.839026886165E+01 -0.839031865690E+01 -0.839036689617E+01
|
|
992
|
+
-0.839041362371E+01 -0.839045888209E+01 -0.839050271250E+01 -0.839054515454E+01 -0.839058624645E+01
|
|
993
|
+
-0.839062602512E+01 -0.839066452601E+01 -0.839070178326E+01 -0.839073782960E+01 -0.839077269660E+01
|
|
994
|
+
-0.839080641434E+01 -0.839083901186E+01 -0.839087051687E+01 -0.839090095570E+01 -0.839093035370E+01
|
|
995
|
+
-0.839095873478E+01 -0.839098612190E+01 -0.839101253651E+01 -0.839103799908E+01 -0.839106252886E+01
|
|
996
|
+
-0.839108614388E+01 -0.839110886091E+01 -0.839113069563E+01 -0.839115166254E+01 -0.839117177470E+01
|
|
997
|
+
-0.839119104418E+01 -0.839120948165E+01 -0.839122709654E+01 -0.839124389719E+01 -0.839125989033E+01
|
|
998
|
+
-0.839127508150E+01 -0.839128947488E+01 -0.839130307320E+01 -0.839131587777E+01 -0.839132788850E+01
|
|
999
|
+
-0.839133910356E+01 -0.839134951977E+01 -0.839135913215E+01 -0.839136793406E+01 -0.839137591712E+01
|
|
1000
|
+
-0.839138307106E+01 -0.839138938381E+01 -0.839139484120E+01 -0.839139942698E+01 -0.839140312271E+01
|
|
1001
|
+
-0.839140590779E+01 -0.839140775907E+01 -0.839140865094E+01 -0.839140855513E+01 -0.839140744065E+01
|
|
1002
|
+
-0.839140527342E+01 -0.839140201653E+01 -0.839139762959E+01 -0.839139206899E+01 -0.839138528722E+01
|
|
1003
|
+
-0.839137723318E+01 -0.839136785168E+01 -0.839135708308E+01 -0.839134486358E+01 -0.839133112416E+01
|
|
1004
|
+
-0.839131579102E+01 -0.839129878494E+01 -0.839128002095E+01 -0.839125940810E+01 -0.839123684905E+01
|
|
1005
|
+
-0.839121223965E+01 -0.839118546856E+01 -0.839115641684E+01 -0.839112495749E+01 -0.839109095480E+01
|
|
1006
|
+
-0.839105426415E+01 -0.839101473099E+01 -0.839097219072E+01 -0.839092646773E+01 -0.839087737479E+01
|
|
1007
|
+
-0.839082471244E+01 -0.839076826815E+01 -0.839070781547E+01 -0.839064311316E+01 -0.839057390440E+01
|
|
1008
|
+
-0.839049991574E+01 -0.839042085596E+01 -0.839033641510E+01 -0.839024626330E+01 -0.839015004933E+01
|
|
1009
|
+
-0.839004739951E+01 -0.838993791623E+01 -0.838982117647E+01 -0.838969673001E+01 -0.838956409812E+01
|
|
1010
|
+
-0.838942277124E+01 -0.838927220763E+01 -0.838911183092E+01 -0.838894102811E+01 -0.838875914737E+01
|
|
1011
|
+
-0.838856549542E+01 -0.838835933502E+01 -0.838813988229E+01 -0.838790630374E+01 -0.838765771312E+01
|
|
1012
|
+
-0.838739316829E+01 -0.838711166753E+01 -0.838681214591E+01 -0.838649347164E+01 -0.838615444150E+01
|
|
1013
|
+
-0.838579377646E+01 -0.838541011741E+01 -0.838500201972E+01 -0.838456794809E+01 -0.838410627128E+01
|
|
1014
|
+
-0.838361525580E+01 -0.838309305977E+01 -0.838253772635E+01 -0.838194717663E+01 -0.838131920226E+01
|
|
1015
|
+
-0.838065145751E+01 -0.837994145100E+01 -0.837918653680E+01 -0.837838390521E+01 -0.837753057294E+01
|
|
1016
|
+
-0.837662337253E+01 -0.837565894157E+01 -0.837463371106E+01 -0.837354389330E+01 -0.837238546864E+01
|
|
1017
|
+
-0.837115417245E+01 -0.836984548046E+01 -0.836845459399E+01 -0.836697642402E+01 -0.836540557461E+01
|
|
1018
|
+
-0.836373632572E+01 -0.836196261482E+01 -0.836007801782E+01 -0.835807572911E+01 -0.835594854109E+01
|
|
1019
|
+
-0.835368882185E+01 -0.835128849308E+01 -0.834873900633E+01 -0.834603131868E+01 -0.834315586743E+01
|
|
1020
|
+
-0.834010254432E+01 -0.833686066826E+01 -0.833341895804E+01 -0.832976550409E+01 -0.832588773939E+01
|
|
1021
|
+
-0.832177241045E+01 -0.831740554780E+01 -0.831277243594E+01 -0.830785758371E+01 -0.830264469495E+01
|
|
1022
|
+
-0.829711663949E+01 -0.829125542484E+01 -0.828504216962E+01 -0.827845707784E+01 -0.827147941596E+01
|
|
1023
|
+
-0.826408749197E+01 -0.825625863814E+01 -0.824796919746E+01 -0.823919451474E+01 -0.822990893335E+01
|
|
1024
|
+
-0.822008579863E+01 -0.820969746880E+01 -0.819871533457E+01 -0.818710984941E+01 -0.817485057107E+01
|
|
1025
|
+
-0.816190621669E+01 -0.814824473295E+01 -0.813383338323E+01 -0.811863885406E+01 -0.810262738249E+01
|
|
1026
|
+
-0.808576490830E+01 -0.806801725156E+01 -0.804935032004E+01 -0.802973034831E+01 -0.800912417210E+01
|
|
1027
|
+
-0.798749954069E+01 -0.796482547035E+01 -0.794107264255E+01 -0.791621384903E+01 -0.789022448811E+01
|
|
1028
|
+
-0.786308311389E+01 -0.783477204132E+01 -0.780527800950E+01 -0.777459290460E+01 -0.774271454385E+01
|
|
1029
|
+
-0.770964752036E+01 -0.767540410909E+01 -0.764000523083E+01 -0.760348147294E+01 -0.756587416102E+01
|
|
1030
|
+
-0.752723647588E+01 -0.748763460806E+01 -0.744714893951E+01 -0.740587524014E+01 -0.736392586472E+01
|
|
1031
|
+
-0.732143093256E+01 -0.727853946978E+01 -0.723542049159E+01 -0.719226399780E+01 -0.714928185317E+01
|
|
1032
|
+
-0.710670851951E+01 -0.706480160447E+01 -0.702384218697E+01 -0.698413487725E+01 -0.694600756435E+01
|
|
1033
|
+
-0.690981080034E+01 -0.687591676636E+01 -0.684471775960E+01 -0.681662413693E+01 -0.679206164257E+01
|
|
1034
|
+
-0.677146804349E+01 -0.675528898808E+01 -0.674397299915E+01 -0.673796550700E+01 -0.673770182678E+01
|
|
1035
|
+
-0.674359898675E+01 -0.675604632403E+01 -0.677539478319E+01 -0.680194488747E+01 -0.683593340293E+01
|
|
1036
|
+
-0.687751878849E+01 -0.692676562062E+01 -0.698362829905E+01 -0.704793447378E+01 -0.711936876866E+01
|
|
1037
|
+
-0.719745748841E+01 -0.728155504693E+01 -0.737083279537E+01 -0.746427070562E+01 -0.756065192903E+01
|
|
1038
|
+
-0.765855958948E+01 -0.775637434022E+01 -0.785227039992E+01 -0.794420735060E+01 -0.802991551862E+01
|
|
1039
|
+
-0.810687506150E+01 -0.817229377835E+01 -0.822309665426E+01 -0.825595081217E+01 -0.826736090807E+01
|
|
1040
|
+
-0.825387848207E+01 -0.821247059100E+01 -0.814108762803E+01 -0.804444361476E+01 -0.802396209553E+01
|
|
1041
|
+
-0.799360565649E+01 -0.795629702880E+01 -0.792149596577E+01 -0.785191062927E+01 -0.781004819483E+01
|
|
1042
|
+
-0.776543219354E+01 -0.771821750745E+01 -0.766856247326E+01 -0.761663264758E+01 -0.756259230646E+01
|
|
1043
|
+
-0.750660579095E+01 -0.744883026007E+01 -0.738941079276E+01
|
|
1044
|
+
core charge-density (pseudized)
|
|
1045
|
+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
1046
|
+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
1047
|
+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
1048
|
+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
1049
|
+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
1050
|
+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
1051
|
+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
1052
|
+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
1053
|
+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
1054
|
+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
1055
|
+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
1056
|
+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
1057
|
+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
1058
|
+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
1059
|
+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
1060
|
+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
1061
|
+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
1062
|
+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
1063
|
+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
1064
|
+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
1065
|
+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
1066
|
+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
1067
|
+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
1068
|
+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
1069
|
+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
1070
|
+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
1071
|
+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
1072
|
+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
1073
|
+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
1074
|
+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
1075
|
+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
1076
|
+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
1077
|
+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
1078
|
+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
1079
|
+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
1080
|
+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
1081
|
+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
1082
|
+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
1083
|
+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
1084
|
+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
1085
|
+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
1086
|
+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
1087
|
+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
1088
|
+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
1089
|
+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
1090
|
+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
1091
|
+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
1092
|
+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
1093
|
+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
1094
|
+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
1095
|
+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
1096
|
+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
1097
|
+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
1098
|
+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
1099
|
+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
1100
|
+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
1101
|
+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
1102
|
+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
1103
|
+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
1104
|
+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
1105
|
+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
1106
|
+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
1107
|
+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
1108
|
+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
1109
|
+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
1110
|
+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
1111
|
+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
1112
|
+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
1113
|
+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
1114
|
+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
1115
|
+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
1116
|
+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
1117
|
+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
1118
|
+
pseudo wavefunction
|
|
1119
|
+
0.414785367787E-04 0.427746371994E-04 0.441112375129E-04 0.454896032396E-04 0.469110394440E-04
|
|
1120
|
+
0.483768919707E-04 0.498885487186E-04 0.514474409548E-04 0.530550446701E-04 0.547128819762E-04
|
|
1121
|
+
0.564225225471E-04 0.581855851051E-04 0.600037389534E-04 0.618787055569E-04 0.638122601720E-04
|
|
1122
|
+
0.658062335272E-04 0.678625135570E-04 0.699830471888E-04 0.721698421869E-04 0.744249690528E-04
|
|
1123
|
+
0.767505629864E-04 0.791488259071E-04 0.816220285387E-04 0.841725125594E-04 0.868026928191E-04
|
|
1124
|
+
0.895150596257E-04 0.923121811028E-04 0.951967056217E-04 0.981713643084E-04 0.101238973630E-03
|
|
1125
|
+
0.104402438061E-03 0.107664752833E-03 0.111029006771E-03 0.114498385221E-03 0.118076173058E-03
|
|
1126
|
+
0.121765757805E-03 0.125570632834E-03 0.129494400680E-03 0.133540776443E-03 0.137713591314E-03
|
|
1127
|
+
0.142016796198E-03 0.146454465457E-03 0.151030800765E-03 0.155750135088E-03 0.160616936788E-03
|
|
1128
|
+
0.165635813850E-03 0.170811518247E-03 0.176148950441E-03 0.181653164020E-03 0.187329370483E-03
|
|
1129
|
+
0.193182944178E-03 0.199219427384E-03 0.205444535565E-03 0.211864162779E-03 0.218484387257E-03
|
|
1130
|
+
0.225311477159E-03 0.232351896512E-03 0.239612311324E-03 0.247099595901E-03 0.254820839354E-03
|
|
1131
|
+
0.262783352309E-03 0.270994673833E-03 0.279462578567E-03 0.288195084092E-03 0.297200458517E-03
|
|
1132
|
+
0.306487228309E-03 0.316064186364E-03 0.325940400336E-03 0.336125221219E-03 0.346628292200E-03
|
|
1133
|
+
0.357459557795E-03 0.368629273256E-03 0.380148014289E-03 0.392026687062E-03 0.404276538534E-03
|
|
1134
|
+
0.416909167100E-03 0.429936533579E-03 0.443370972532E-03 0.457225203944E-03 0.471512345266E-03
|
|
1135
|
+
0.486245923835E-03 0.501439889685E-03 0.517108628749E-03 0.533266976484E-03 0.549930231917E-03
|
|
1136
|
+
0.567114172129E-03 0.584835067193E-03 0.603109695579E-03 0.621955360039E-03 0.641389903992E-03
|
|
1137
|
+
0.661431728415E-03 0.682099809267E-03 0.703413715453E-03 0.725393627355E-03 0.748060355938E-03
|
|
1138
|
+
0.771435362451E-03 0.795540778750E-03 0.820399428249E-03 0.846034847532E-03 0.872471308636E-03
|
|
1139
|
+
0.899733842030E-03 0.927848260314E-03 0.956841182660E-03 0.986740060012E-03 0.101757320108E-02
|
|
1140
|
+
0.104936979913E-02 0.108215995964E-02 0.111597472880E-02 0.115084612288E-02 0.118680715859E-02
|
|
1141
|
+
0.122389188428E-02 0.126213541224E-02 0.130157395188E-02 0.134224484406E-02 0.138418659640E-02
|
|
1142
|
+
0.142743891978E-02 0.147204276590E-02 0.151804036608E-02 0.156547527119E-02 0.161439239296E-02
|
|
1143
|
+
0.166483804643E-02 0.171685999380E-02 0.177050748970E-02 0.182583132776E-02 0.188288388872E-02
|
|
1144
|
+
0.194171919003E-02 0.200239293696E-02 0.206496257533E-02 0.212948734592E-02 0.219602834053E-02
|
|
1145
|
+
0.226464855980E-02 0.233541297287E-02 0.240838857884E-02 0.248364447025E-02 0.256125189841E-02
|
|
1146
|
+
0.264128434088E-02 0.272381757101E-02 0.280892972967E-02 0.289670139919E-02 0.298721567961E-02
|
|
1147
|
+
0.308055826737E-02 0.317681753640E-02 0.327608462172E-02 0.337845350573E-02 0.348402110710E-02
|
|
1148
|
+
0.359288737254E-02 0.370515537131E-02 0.382093139279E-02 0.394032504703E-02 0.406344936843E-02
|
|
1149
|
+
0.419042092274E-02 0.432135991728E-02 0.445639031465E-02 0.459563995005E-02 0.473924065212E-02
|
|
1150
|
+
0.488732836767E-02 0.504004329024E-02 0.519752999266E-02 0.535993756379E-02 0.552741974947E-02
|
|
1151
|
+
0.570013509785E-02 0.587824710933E-02 0.606192439106E-02 0.625134081632E-02 0.644667568884E-02
|
|
1152
|
+
0.664811391223E-02 0.685584616468E-02 0.707006907908E-02 0.729098542879E-02 0.751880431907E-02
|
|
1153
|
+
0.775374138462E-02 0.799601899308E-02 0.824586645497E-02 0.850352024011E-02 0.876922420069E-02
|
|
1154
|
+
0.904322980136E-02 0.932579635636E-02 0.961719127403E-02 0.991769030887E-02 0.102275778214E-01
|
|
1155
|
+
0.105471470461E-01 0.108767003676E-01 0.112165496050E-01 0.115670163059E-01 0.119284320486E-01
|
|
1156
|
+
0.123011387538E-01 0.126854890063E-01 0.130818463860E-01 0.134905858093E-01 0.139120938812E-01
|
|
1157
|
+
0.143467692580E-01 0.147950230206E-01 0.152572790602E-01 0.157339744748E-01 0.162255599782E-01
|
|
1158
|
+
0.167325003215E-01 0.172552747271E-01 0.177943773362E-01 0.183503176692E-01 0.189236211007E-01
|
|
1159
|
+
0.195148293481E-01 0.201245009754E-01 0.207532119118E-01 0.214015559855E-01 0.220701454738E-01
|
|
1160
|
+
0.227596116692E-01 0.234706054626E-01 0.242037979426E-01 0.249598810139E-01 0.257395680323E-01
|
|
1161
|
+
0.265435944586E-01 0.273727185319E-01 0.282277219614E-01 0.291094106381E-01 0.300186153670E-01
|
|
1162
|
+
0.309561926200E-01 0.319230253087E-01 0.329200235802E-01 0.339481256339E-01 0.350082985601E-01
|
|
1163
|
+
0.361015392022E-01 0.372288750413E-01 0.383913651041E-01 0.395901008945E-01 0.408262073491E-01
|
|
1164
|
+
0.421008438169E-01 0.434152050633E-01 0.447705222981E-01 0.461680642294E-01 0.476091381406E-01
|
|
1165
|
+
0.490950909928E-01 0.506273105521E-01 0.522072265401E-01 0.538363118098E-01 0.555160835441E-01
|
|
1166
|
+
0.572481044777E-01 0.590339841421E-01 0.608753801312E-01 0.627739993889E-01 0.647315995152E-01
|
|
1167
|
+
0.667499900910E-01 0.688310340195E-01 0.709766488824E-01 0.731888083088E-01 0.754695433540E-01
|
|
1168
|
+
0.778209438860E-01 0.802451599766E-01 0.827444032925E-01 0.853209484837E-01 0.879771345639E-01
|
|
1169
|
+
0.907153662777E-01 0.935381154496E-01 0.964479223078E-01 0.994473967758E-01 0.102539219724E+00
|
|
1170
|
+
0.105726144173E+00 0.109010996438E+00 0.112396677203E+00 0.115886162516E+00 0.119482504687E+00
|
|
1171
|
+
0.123188833080E+00 0.127008354774E+00 0.130944355091E+00 0.135000197951E+00 0.139179326050E+00
|
|
1172
|
+
0.143485260827E+00 0.147921602201E+00 0.152492028045E+00 0.157200293368E+00 0.162050229166E+00
|
|
1173
|
+
0.167045740922E+00 0.172190806688E+00 0.177489474731E+00 0.182945860675E+00 0.188564144105E+00
|
|
1174
|
+
0.194348564557E+00 0.200303416853E+00 0.206433045696E+00 0.212741839465E+00 0.219234223136E+00
|
|
1175
|
+
0.225914650223E+00 0.232787593684E+00 0.239857535657E+00 0.247128955958E+00 0.254606319203E+00
|
|
1176
|
+
0.262294060450E+00 0.270196569233E+00 0.278318171849E+00 0.286663111765E+00 0.295235527991E+00
|
|
1177
|
+
0.304039431264E+00 0.313078677880E+00 0.322356941004E+00 0.331877679291E+00 0.341644102622E+00
|
|
1178
|
+
0.351659134795E+00 0.361925372969E+00 0.372445043698E+00 0.383219955360E+00 0.394251446830E+00
|
|
1179
|
+
0.405540332228E+00 0.417086841608E+00 0.428890557474E+00 0.440950347037E+00 0.453264290164E+00
|
|
1180
|
+
0.465829603023E+00 0.478642557491E+00 0.491698396446E+00 0.504991245181E+00 0.518514019247E+00
|
|
1181
|
+
0.532258329181E+00 0.546214382699E+00 0.560370885106E+00 0.574714938854E+00 0.589231943403E+00
|
|
1182
|
+
0.603905496772E+00 0.618717300433E+00 0.633647069500E+00 0.648672450501E+00 0.663768949338E+00
|
|
1183
|
+
0.678909872439E+00 0.694066284487E+00 0.709206986479E+00 0.724298518283E+00 0.739305190214E+00
|
|
1184
|
+
0.754189148450E+00 0.768910479380E+00 0.783427358095E+00 0.797696246219E+00 0.811672144064E+00
|
|
1185
|
+
0.825308901556E+00 0.838559591593E+00 0.851376948150E+00 0.863713869646E+00 0.875523985597E+00
|
|
1186
|
+
0.886762281306E+00 0.897385771145E+00 0.907354205780E+00 0.916630792245E+00 0.925182898117E+00
|
|
1187
|
+
0.932982701978E+00 0.940007741963E+00 0.946241302505E+00 0.951672566592E+00 0.956296447395E+00
|
|
1188
|
+
0.960112999468E+00 0.963126296910E+00 0.965342654966E+00 0.966768064320E+00 0.967404705877E+00
|
|
1189
|
+
0.967246420825E+00 0.966273029454E+00 0.964433274187E+00 0.961700484870E+00 0.958043687182E+00
|
|
1190
|
+
0.953448253882E+00 0.947902101021E+00 0.941395881254E+00 0.933923173003E+00 0.925480666844E+00
|
|
1191
|
+
0.916068344042E+00 0.905689647106E+00 0.894351638945E+00
|
|
1192
|
+
ae wavefunction
|
|
1193
|
+
0.581013143449E-04 0.599167371659E-04 0.617888830471E-04 0.637195242216E-04 0.657104882907E-04
|
|
1194
|
+
0.677636599495E-04 0.698809827764E-04 0.720644610598E-04 0.743161617065E-04 0.766382161862E-04
|
|
1195
|
+
0.790328225642E-04 0.815022475620E-04 0.840488287137E-04 0.866749765768E-04 0.893831770074E-04
|
|
1196
|
+
0.921759935143E-04 0.950560696908E-04 0.980261317024E-04 0.101088990872E-03 0.104247546347E-03
|
|
1197
|
+
0.107504787832E-03 0.110863798413E-03 0.114327757490E-03 0.117899943761E-03 0.121583738344E-03
|
|
1198
|
+
0.125382627964E-03 0.129300208258E-03 0.133340187159E-03 0.137506388430E-03 0.141802755229E-03
|
|
1199
|
+
0.146233353933E-03 0.150802377851E-03 0.155514151317E-03 0.160373133683E-03 0.165383923581E-03
|
|
1200
|
+
0.170551263291E-03 0.175880043150E-03 0.181375306262E-03 0.187042253193E-03 0.192886246927E-03
|
|
1201
|
+
0.198912817940E-03 0.205127669385E-03 0.211536682530E-03 0.218145922283E-03 0.224961642924E-03
|
|
1202
|
+
0.231990294059E-03 0.239238526646E-03 0.246713199325E-03 0.254421384879E-03 0.262370376936E-03
|
|
1203
|
+
0.270567696823E-03 0.279021100692E-03 0.287738586859E-03 0.296728403326E-03 0.305999055594E-03
|
|
1204
|
+
0.315559314673E-03 0.325418225387E-03 0.335585114891E-03 0.346069601487E-03 0.356881603708E-03
|
|
1205
|
+
0.368031349657E-03 0.379529386682E-03 0.391386591315E-03 0.403614179537E-03 0.416223717368E-03
|
|
1206
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+
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1207
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1210
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1214
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1221
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1222
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1223
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1225
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1230
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1235
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1236
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1237
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1238
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1239
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1240
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1242
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1244
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1245
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1246
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1247
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1249
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1250
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1252
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1253
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1254
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1255
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1256
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1257
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1258
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1259
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1260
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1261
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1262
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1263
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1264
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1265
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1266
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1267
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1268
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1269
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1270
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1271
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1272
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1273
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1274
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1275
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1276
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1277
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1278
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1279
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1280
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1281
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1282
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1283
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1284
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1285
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1286
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1287
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1288
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1289
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1290
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1291
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1292
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1293
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1294
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1295
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1296
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1297
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1298
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1299
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1300
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1301
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1302
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1303
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1304
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1305
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1306
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1307
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1308
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1309
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1310
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1311
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1312
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1313
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1314
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1315
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1316
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1317
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1318
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1319
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1320
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1321
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1322
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1323
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1324
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1325
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1326
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1327
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1328
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1329
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1330
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1331
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1332
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1333
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1334
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1335
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1336
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1337
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1338
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1339
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1340
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ae wavefunction
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1341
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1342
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1343
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1345
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1346
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1347
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1348
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1349
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1350
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1351
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1352
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1353
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1354
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1355
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1356
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1357
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1358
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1359
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1360
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1361
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1362
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1363
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1364
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1365
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1366
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1367
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1368
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1369
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1370
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1371
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1372
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1373
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1374
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1375
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1376
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1377
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1378
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1379
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1380
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1381
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1382
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1383
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1384
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1385
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1386
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1387
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1388
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1389
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1390
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1391
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1392
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1393
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1394
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1395
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1396
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1397
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1398
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1399
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1400
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1401
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1402
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1403
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1404
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1405
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1406
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1407
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1408
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1409
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1410
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1411
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1412
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1413
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0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
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1414
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pseudo wavefunction
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1415
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1416
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1417
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1418
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1419
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1420
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1421
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1422
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1423
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1424
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1425
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1426
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1427
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1428
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1429
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1430
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1431
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1432
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1433
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1434
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1435
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1436
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1437
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1438
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1439
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1440
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1441
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1442
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1443
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1444
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1445
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1446
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1447
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1448
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1459
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1460
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1461
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1462
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1463
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1464
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1465
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1466
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1467
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1468
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1469
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1470
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1471
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1472
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1473
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1474
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1475
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1476
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1477
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1478
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1479
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1480
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1481
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1482
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1483
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1484
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1485
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1486
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1487
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0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
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|
1488
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ae wavefunction
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|
1489
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1490
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1491
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1492
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1493
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1494
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1495
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1496
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1497
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1498
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|
1499
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|
1500
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1501
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1502
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1503
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1504
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1505
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1506
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|
1507
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1508
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1509
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|
1510
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1511
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1512
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1513
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1514
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1515
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1516
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|
1517
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|
1518
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|
1519
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1520
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|
1521
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|
1522
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1523
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1524
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1525
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1526
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1527
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|
1528
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|
1529
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|
1530
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|
1531
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|
1532
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|
1533
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|
1534
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|
1535
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|
1536
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|
1537
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|
1538
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|
1539
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|
1540
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|
1541
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|
1542
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|
1543
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|
1544
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|
1545
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|
1546
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|
1547
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|
1548
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|
1549
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|
1550
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|
1551
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|
1552
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|
1553
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|
1554
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+
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|
1555
|
+
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|
1556
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+
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|
1557
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|
1558
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|
1559
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|
1560
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+
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|
|
1561
|
+
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
1562
|
+
End of Dataset
|
|
1563
|
+
|