mirror of https://gitlab.com/QEF/q-e.git
3668 lines
268 KiB
Plaintext
3668 lines
268 KiB
Plaintext
<PP_INFO>
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Generated using Vanderbilt code, version 7 3 4
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Author: Vanderbilt Group Generation date: 5 11 2002
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http://www.physics.rutgers.edu/~dhv/uspp/uspp-cur/Work/008-O/008-O-ca--vgrp
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0 The Pseudo was generated with a Non-Relativistic Calculation
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1.00000000000E+00 Local Potential cutoff radius
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nl pn l occ Rcut Rcut US E pseu
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2S 2 0 2.00 10.00000000000 1.30000000000 -1.74236362000
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2P 2 1 4.00 10.00000000000 1.30000000000 -0.67659442900
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</PP_INFO>
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<PP_HEADER>
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0 Version Number
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O Element
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US Ultrasoft pseudopotential
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F Nonlinear Core Correction
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SLA PZ NOGX NOGC PZ Exchange-Correlation functional
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6.00000000000 Z valence
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-31.52095287920 Total energy
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0.0000000 0.0000000 Suggested cutoff for wfc and rho
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1 Max angular momentum component
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737 Number of points in mesh
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2 4 Number of Wavefunctions, Number of Projectors
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Wavefunctions nl l occ
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2S 0 2.00
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2P 1 4.00
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</PP_HEADER>
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<PP_MESH>
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<PP_R>
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<PP_NONLOCAL>
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<PP_BETA>
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1 0 Beta L
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519
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1.25985221088E+00 1.22631191023E+00 1.18963155491E+00 1.14977349467E+00
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1.10672657442E+00 1.06051179442E+00 1.01118884590E+00 9.58863640972E-01
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9.03696969622E-01 8.45914430941E-01 7.85817802283E-01 7.23798026105E-01
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6.60350013003E-01 5.96089474589E-01 5.31772022433E-01 4.68314781676E-01
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4.06820790542E-01 3.48606468807E-01 2.95232457352E-01 2.48538140894E-01
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2.10680183203E-01 1.84200713959E-01 1.61208872148E-01 1.40253925944E-01
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1.21325977571E-01 1.04373530524E-01 8.93014772047E-02 7.59571792178E-02
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6.41325261609E-02 5.36701520241E-02 4.41714302045E-02 3.52916667952E-02
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0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
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0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
</PP_BETA>
|
|
<PP_BETA>
|
|
2 0 Beta L
|
|
519
|
|
0.00000000000E+00 4.52637436143E-05 9.13117211121E-05 1.38124761351E-04
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|
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</PP_BETA>
|
|
<PP_BETA>
|
|
3 1 Beta L
|
|
519
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</PP_BETA>
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<PP_BETA>
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4 1 Beta L
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519
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|
|
1.63733678592E-03 1.69486801525E-03 1.75440981341E-03 1.81603240704E-03
|
|
1.87980874968E-03 1.94581420957E-03 2.01412686453E-03 2.08482757532E-03
|
|
2.15800000535E-03 2.23373088142E-03 2.31210990415E-03 2.39323001382E-03
|
|
2.47718744803E-03 2.56408185124E-03 2.65401640644E-03 2.74709801093E-03
|
|
2.84343732310E-03 2.94314897989E-03 3.04635172421E-03 3.15316848706E-03
|
|
3.26372668737E-03 3.37815825370E-03 3.49659980211E-03 3.61919299220E-03
|
|
3.74608446092E-03 3.87742616039E-03 4.01337552220E-03 4.15409568281E-03
|
|
4.29975563167E-03 4.45053051763E-03 4.60660182288E-03 4.76815761000E-03
|
|
4.93539279555E-03 5.10850938821E-03 5.28771675357E-03 5.47323193897E-03
|
|
5.66527989243E-03 5.86409384539E-03 6.06991555212E-03 6.28299573457E-03
|
|
6.50359424304E-03 6.73198066482E-03 6.96843438829E-03 7.21324533113E-03
|
|
7.46671407954E-03 7.72915241202E-03 8.00088376078E-03 8.28224364148E-03
|
|
8.57358013485E-03 8.87525437964E-03 9.18764110788E-03 9.51112919438E-03
|
|
9.84612221094E-03 1.01930389804E-02 1.05523143113E-02 1.09243994805E-02
|
|
1.13097630625E-02 1.17088915271E-02 1.21222899907E-02 1.25504830601E-02
|
|
1.29940154877E-02 1.34534532055E-02 1.39293839305E-02 1.44224184088E-02
|
|
1.49331910599E-02 1.54623611732E-02 1.60106138598E-02 1.65786611692E-02
|
|
1.71672432372E-02 1.77771294410E-02 1.84091196516E-02 1.90640456136E-02
|
|
1.97427721216E-02 2.04461986618E-02 2.11752607341E-02 2.19309314552E-02
|
|
2.27142232047E-02 2.35261893061E-02 2.43679257565E-02 2.52405731621E-02
|
|
2.61453186319E-02 2.70833977057E-02 2.80560967204E-02 2.90647547116E-02
|
|
3.01107659554E-02 3.11955822395E-02 3.23207154404E-02 3.34877401259E-02
|
|
3.46982963303E-02 3.59540922841E-02 3.72569075897E-02 3.86085961172E-02
|
|
4.00110893958E-02 4.14663998477E-02 4.29766244097E-02 4.45439480394E-02
|
|
4.61706476327E-02 4.78590958205E-02 4.96117651516E-02 5.14312322286E-02
|
|
5.33201821523E-02 5.52814129392E-02 5.73178404099E-02 5.94325027065E-02
|
|
6.16285655588E-02 6.39093272147E-02 6.62782237773E-02 6.87388345581E-02
|
|
7.12948876555E-02 7.39502654758E-02 7.67090105958E-02 7.95753314803E-02
|
|
8.25536084270E-02 8.56483995092E-02 8.88644464792E-02 9.22066808406E-02
|
|
9.56802296199E-02 9.92904213486E-02 1.03042791695E-01 1.06943089026E-01
|
|
1.10997279757E-01 1.15211553322E-01 1.19592326863E-01 1.24146249433E-01
|
|
1.28880205586E-01 1.33801318425E-01 1.38916951847E-01 1.44234711803E-01
|
|
1.49762446608E-01 1.55508246078E-01 1.61480439052E-01 1.67687589652E-01
|
|
1.74138491427E-01 1.80842159679E-01 1.87807821276E-01 1.95044902044E-01
|
|
2.02563011034E-01 2.10371921621E-01 2.18481548951E-01 2.26901923192E-01
|
|
2.35643158223E-01 2.44715415644E-01 2.54128862545E-01 2.63893623841E-01
|
|
2.74019727352E-01 2.84517041708E-01 2.95395205978E-01 3.06663550528E-01
|
|
3.18331008112E-01 3.30406014375E-01 3.42896397109E-01 3.55809252798E-01
|
|
3.69150810280E-01 3.82926279484E-01 3.97139685319E-01 4.11793684636E-01
|
|
4.26889366002E-01 4.42426030617E-01 4.58400953741E-01 4.74809125428E-01
|
|
4.91642969500E-01 5.08892040398E-01 5.26542696332E-01 5.44577749119E-01
|
|
5.62976089507E-01 5.81712288359E-01 6.00756173700E-01 6.20072384174E-01
|
|
6.39619900062E-01 6.59351553124E-01 6.79213518057E-01 6.99144787551E-01
|
|
7.19076635902E-01 7.38932074863E-01 7.58625308443E-01 7.78061193461E-01
|
|
7.97134714627E-01 8.15730484267E-01 8.33722279113E-01 8.50972627695E-01
|
|
8.67332464951E-01 8.82640872548E-01 8.96724925720E-01 9.09399670745E-01
|
|
9.20468259364E-01 9.29722269585E-01 9.36942245196E-01 9.41898489026E-01
|
|
9.44352147834E-01 9.44056628877E-01 9.40759390293E-01 9.34204148771E-01
|
|
9.24133548157E-01 9.10292332431E-01 8.92431063643E-01 8.70310421996E-01
|
|
8.43706118500E-01 8.12414441688E-01 7.76258447204E-01 7.35094783028E-01
|
|
6.88821121369E-01 6.37384142686E-01 5.80787983913E-01 5.19103025096E-01
|
|
4.52474840843E-01 3.81133090195E-01 3.05400055388E-01 2.25698470209E-01
|
|
1.42558201161E-01 5.66212605554E-02 -3.13554575204E-02 -1.20500416421E-01
|
|
-2.09831436007E-01 -2.98264312239E-01 -3.84626976790E-01 -4.67680145453E-01
|
|
-5.46145390202E-01 -6.18741495405E-01 -6.84229800328E-01 -7.41468963824E-01
|
|
-7.89479180088E-01 -8.27515292674E-01 -8.55147457529E-01 -8.72346955736E-01
|
|
-8.79573410085E-01 -8.77857984336E-01 -8.68875117449E-01 -8.54992967836E-01
|
|
-8.39290059255E-01 -8.25522731829E-01 -8.18025110285E-01 -8.21520748669E-01
|
|
-8.40823437499E-01 -8.80395499359E-01 -9.47583182282E-01 -1.04548806296E+00
|
|
-1.17407299736E+00 -1.32965723554E+00 -1.50378906775E+00 -1.68219362363E+00
|
|
-1.84402478486E+00 -1.96178586936E+00 -2.00265564177E+00 -1.93186220779E+00
|
|
-1.71970422577E+00 -1.35405768816E+00 -8.61441577693E-01 -3.38188525903E-01
|
|
-2.10911551514E-02 2.03660002132E-03 0.00000000000E+00 0.00000000000E+00
|
|
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
</PP_BETA>
|
|
<PP_DIJ>
|
|
6 Number of nonzero Dij
|
|
1 1 3.00417142302E+00
|
|
1 2 7.60773300033E-01
|
|
2 2 7.38433249862E-01
|
|
3 3 4.99764466284E+01
|
|
3 4 -3.48653147721E+01
|
|
4 4 2.42194809872E+01
|
|
</PP_DIJ>
|
|
<PP_QIJ>
|
|
8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's
|
|
<PP_RINNER>
|
|
1 7.00000000000E-01
|
|
2 7.00000000000E-01
|
|
3 7.00000000000E-01
|
|
</PP_RINNER>
|
|
1 1 0 i j (l(j))
|
|
-2.29578003365E-01 Q_int
|
|
0.00000000000E+00 -3.30647279128E-10 -1.34529354327E-09 -3.07901979718E-09
|
|
-5.56831314349E-09 -8.85111862328E-09 -1.29668929015E-08 -1.79566598617E-08
|
|
-2.38630681774E-08 -3.07304509282E-08 -3.86048873334E-08 -4.75342666766E-08
|
|
-5.75683544977E-08 -6.87588611318E-08 -8.11595126771E-08 -9.48261244765E-08
|
|
-1.09816677201E-07 -1.26191395626E-07 -1.44012830191E-07 -1.63345941449E-07
|
|
-1.84258187494E-07 -2.06819614481E-07 -2.31102950343E-07 -2.57183701807E-07
|
|
-2.85140254850E-07 -3.15053978679E-07 -3.47009333389E-07 -3.81093981412E-07
|
|
-4.17398902888E-07 -4.56018515105E-07 -4.97050796136E-07 -5.40597412837E-07
|
|
-5.86763853334E-07 -6.35659564179E-07 -6.87398092325E-07 -7.42097232084E-07
|
|
-7.99879177258E-07 -8.60870678601E-07 -9.25203206819E-07 -9.93013121279E-07
|
|
-1.06444184465E-06 -1.13963604366E-06 -1.21874781618E-06 -1.30193488492E-06
|
|
-1.38936079781E-06 -1.48119513552E-06 -1.57761372614E-06 -1.67879886748E-06
|
|
-1.78493955706E-06 -1.89623173018E-06 -2.01287850637E-06 -2.13509044436E-06
|
|
-2.26308580607E-06 -2.39709082975E-06 -2.53734001271E-06 -2.68407640390E-06
|
|
-2.83755190675E-06 -2.99802759255E-06 -3.16577402480E-06 -3.34107159484E-06
|
|
-3.52421086926E-06 -3.71549294937E-06 -3.91522984328E-06 -4.12374485087E-06
|
|
-4.34137296225E-06 -4.56846127012E-06 -4.80536939645E-06 -5.05246993407E-06
|
|
-5.31014890366E-06 -5.57880622662E-06 -5.85885621446E-06 -6.15072807516E-06
|
|
-6.45486643728E-06 -6.77173189217E-06 -7.10180155521E-06 -7.44556964643E-06
|
|
-7.80354809147E-06 -8.17626714334E-06 -8.56427602589E-06 -8.96814359960E-06
|
|
-9.38845905055E-06 -9.82583260337E-06 -1.02808962589E-05 -1.07543045576E-05
|
|
-1.12467353693E-05 -1.17588907107E-05 -1.22914975910E-05 -1.28453088869E-05
|
|
-1.34211042484E-05 -1.40196910354E-05 -1.46419052873E-05 -1.52886127261E-05
|
|
-1.59607097946E-05 -1.66591247300E-05 -1.73848186755E-05 -1.81387868298E-05
|
|
-1.89220596371E-05 -1.97357040180E-05 -2.05808246430E-05 -2.14585652506E-05
|
|
-2.23701100109E-05 -2.33166849362E-05 -2.42995593409E-05 -2.53200473519E-05
|
|
-2.63795094715E-05 -2.74793541936E-05 -2.86210396776E-05 -2.98060754785E-05
|
|
-3.10360243382E-05 -3.23125040380E-05 -3.36371893162E-05 -3.50118138511E-05
|
|
-3.64381723137E-05 -3.79181224902E-05 -3.94535874794E-05 -4.10465579652E-05
|
|
-4.26990945684E-05 -4.44133302790E-05 -4.61914729738E-05 -4.80358080204E-05
|
|
-4.99487009713E-05 -5.19326003520E-05 -5.39900405442E-05 -5.61236447699E-05
|
|
-5.83361281786E-05 -6.06303010403E-05 -6.30090720500E-05 -6.54754517462E-05
|
|
-6.80325560472E-05 -7.06836099099E-05 -7.34319511150E-05 -7.62810341836E-05
|
|
-7.92344344279E-05 -8.22958521433E-05 -8.54691169441E-05 -8.87581922500E-05
|
|
-9.21671799270E-05 -9.57003250887E-05 -9.93620210635E-05 -1.03156814533E-04
|
|
-1.07089410849E-04 -1.11164679532E-04 -1.15387659962E-04 -1.19763567263E-04
|
|
-1.24297798393E-04 -1.28995938443E-04 -1.33863767154E-04 -1.38907265657E-04
|
|
-1.44132623449E-04 -1.49546245605E-04 -1.55154760243E-04 -1.60965026246E-04
|
|
-1.66984141244E-04 -1.73219449881E-04 -1.79678552360E-04 -1.86369313285E-04
|
|
-1.93299870807E-04 -2.00478646085E-04 -2.07914353074E-04 -2.15616008650E-04
|
|
-2.23592943081E-04 -2.31854810861E-04 -2.40411601922E-04 -2.49273653219E-04
|
|
-2.58451660724E-04 -2.67956691835E-04 -2.77800198198E-04 -2.87994028989E-04
|
|
-2.98550444635E-04 -3.09482131018E-04 -3.20802214164E-04 -3.32524275439E-04
|
|
-3.44662367261E-04 -3.57231029357E-04 -3.70245305581E-04 -3.83720761303E-04
|
|
-3.97673501397E-04 -4.12120188851E-04 -4.27078064010E-04 -4.42564964483E-04
|
|
-4.58599345728E-04 -4.75200302351E-04 -4.92387590128E-04 -5.10181648782E-04
|
|
-5.28603625548E-04 -5.47675399534E-04 -5.67419606927E-04 -5.87859667053E-04
|
|
-6.09019809335E-04 -6.30925101170E-04 -6.53601476760E-04 -6.77075766930E-04
|
|
-7.01375729961E-04 -7.26530083481E-04 -7.52568537443E-04 -7.79521828228E-04
|
|
-8.07421753911E-04 -8.36301210732E-04 -8.66194230806E-04 -8.97136021126E-04
|
|
-9.29163003882E-04 -9.62312858164E-04 -9.96624563078E-04 -1.03213844233E-03
|
|
-1.06889621031E-03 -1.10694101978E-03 -1.14631751114E-03 -1.18707186338E-03
|
|
-1.22925184678E-03 -1.27290687733E-03 -1.31808807309E-03 -1.36484831237E-03
|
|
-1.41324229395E-03 -1.46332659925E-03 -1.51515975666E-03 -1.56880230805E-03
|
|
-1.62431687745E-03 -1.68176824216E-03 -1.74122340608E-03 -1.80275167570E-03
|
|
-1.86642473850E-03 -1.93231674403E-03 -2.00050438771E-03 -2.07106699742E-03
|
|
-2.14408662301E-03 -2.21964812876E-03 -2.29783928898E-03 -2.37875088673E-03
|
|
-2.46247681587E-03 -2.54911418648E-03 -2.63876343381E-03 -2.73152843079E-03
|
|
-2.82751660428E-03 -2.92683905522E-03 -3.02961068261E-03 -3.13595031173E-03
|
|
-3.24598082644E-03 -3.35982930591E-03 -3.47762716577E-03 -3.59951030393E-03
|
|
-3.72561925108E-03 -3.85609932615E-03 -3.99110079682E-03 -4.13077904515E-03
|
|
-4.27529473869E-03 -4.42481400700E-03 -4.57950862390E-03 -4.73955619551E-03
|
|
-4.90514035442E-03 -5.07645095990E-03 -5.25368430459E-03 -5.43704332770E-03
|
|
-5.62673783491E-03 -5.82298472528E-03 -6.02600822515E-03 -6.23604012948E-03
|
|
-6.45332005060E-03 -6.67809567473E-03 -6.91062302635E-03 -7.15116674080E-03
|
|
-7.40000034509E-03 -7.65740654731E-03 -7.92367753485E-03 -8.19911528148E-03
|
|
-8.48403186374E-03 -8.77874978665E-03 -9.08360231910E-03 -9.39893383908E-03
|
|
-9.72510018899E-03 -1.00624690412E-02 -1.04114202741E-02 -1.07723463591E-02
|
|
-1.11456527582E-02 -1.15317583326E-02 -1.19310957637E-02 -1.23441119840E-02
|
|
-1.27712686211E-02 -1.32130424531E-02 -1.36699258757E-02 -1.41424273824E-02
|
|
-1.46310720565E-02 -1.51364020755E-02 -1.56589772291E-02 -1.61993754484E-02
|
|
-1.67581933498E-02 -1.73360467904E-02 -1.79335714369E-02 -1.85514233473E-02
|
|
-1.91902795660E-02 -1.98508387312E-02 -2.05338216956E-02 -2.12399721592E-02
|
|
-2.19700573156E-02 -2.27248685092E-02 -2.35052219061E-02 -2.43119591753E-02
|
|
-2.51459481818E-02 -2.60080836907E-02 -2.68992880814E-02 -2.78205120716E-02
|
|
-2.87727354500E-02 -2.97569678181E-02 -3.07742493381E-02 -3.18256514882E-02
|
|
-3.29122778227E-02 -3.40352647355E-02 -3.51957822270E-02 -3.63950346716E-02
|
|
-3.76342615842E-02 -3.89147383848E-02 -4.02377771571E-02 -4.16047274018E-02
|
|
-4.30169767786E-02 -4.44759518376E-02 -4.59831187339E-02 -4.75399839250E-02
|
|
-4.91480948450E-02 -5.08090405535E-02 -5.25244523539E-02 -5.42960043772E-02
|
|
-5.61254141256E-02 -5.80144429715E-02 -5.99648966048E-02 -6.19786254238E-02
|
|
-6.40575248615E-02 -6.62035356402E-02 -6.84186439481E-02 -7.07048815265E-02
|
|
-7.30643256615E-02 -7.54990990682E-02 -7.80113696580E-02 -8.06033501775E-02
|
|
-8.32772977066E-02 -8.60355130030E-02 -8.88803396799E-02 -9.18141632007E-02
|
|
-9.48394096769E-02 -9.79585444505E-02 -1.01174070444E-01 -1.04488526261E-01
|
|
-1.07904484008E-01 -1.11424546836E-01 -1.15051346153E-01 -1.18787538505E-01
|
|
-1.22635802087E-01 -1.26598832871E-01 -1.30679340301E-01 -1.34880042553E-01
|
|
-1.39203661301E-01 -1.43652915985E-01 -1.48230517519E-01 -1.52939161430E-01
|
|
-1.57781520367E-01 -1.62760235963E-01 -1.67877910001E-01 -1.73137094839E-01
|
|
-1.78540283064E-01 -1.84089896327E-01 -1.89788273316E-01 -1.95637656821E-01
|
|
-2.01640179859E-01 -2.07797850798E-01 -2.14112537458E-01 -2.20585950131E-01
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0.00000000000E+00
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<PP_QFCOEF>
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|
2.21659619487E+01 -7.77131948963E+01 2.13221341439E+02 -1.43720215757E+03
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7.62619098472E+03 -2.18499689595E+04 3.14522497376E+04 -1.78996034734E+04
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0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
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0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
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6.03989622292E+01 1.80018832299E+03 -3.64927361697E+04 2.98763644601E+05
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-1.30618335064E+06 3.16018724709E+06 -3.97958148169E+06 2.03315623071E+06
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</PP_QFCOEF>
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</PP_QIJ>
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</PP_NONLOCAL>
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|
|
|
|
|
<PP_PSWFC>
|
|
2S 0 2.00 Wavefunction
|
|
0.00000000000E+00 9.59131578646E-06 1.93465817261E-05 2.92686003198E-05
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3.93602219702E-05 4.96243458034E-05 6.00639205017E-05 7.06819451510E-05
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8.14814701023E-05 9.24655978479E-05 1.03637483913E-04 1.15000337761E-04
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1.26557423717E-04 1.38312061906E-04 1.50267629204E-04 1.62427560211E-04
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1.74795348235E-04 1.87374546299E-04 2.00168768158E-04 2.13181689340E-04
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2.26417048200E-04 2.39878646995E-04 2.53570352976E-04 2.67496099498E-04
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2.81659887152E-04 2.96065784913E-04 3.10717931309E-04 3.25620535608E-04
|
|
3.40777879032E-04 3.56194315983E-04 3.71874275295E-04 3.87822261504E-04
|
|
4.04042856148E-04 4.20540719076E-04 4.37320589793E-04 4.54387288816E-04
|
|
4.71745719061E-04 4.89400867255E-04 5.07357805362E-04 5.25621692045E-04
|
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5.44197774145E-04 5.63091388192E-04 5.82307961931E-04 6.01853015891E-04
|
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6.21732164961E-04 6.41951120010E-04 6.62515689525E-04 6.83431781278E-04
|
|
7.04705404027E-04 7.26342669237E-04 7.48349792842E-04 7.70733097023E-04
|
|
7.93499012031E-04 8.16654078031E-04 8.40204946978E-04 8.64158384536E-04
|
|
8.88521272011E-04 9.13300608337E-04 9.38503512081E-04 9.64137223488E-04
|
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9.90209106564E-04 1.01672665119E-03 1.04369747527E-03 1.07112932693E-03
|
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1.09903008672E-03 1.12740776991E-03 1.15627052876E-03 1.18562665491E-03
|
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1.21548458168E-03 1.24585288658E-03 1.27674029373E-03 1.30815567636E-03
|
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1.34010805937E-03 1.37260662193E-03 1.40566070012E-03 1.43927978957E-03
|
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1.47347354825E-03 1.50825179920E-03 1.54362453335E-03 1.57960191243E-03
|
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1.61619427184E-03 1.65341212366E-03 1.69126615962E-03 1.72976725424E-03
|
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1.76892646789E-03 1.80875505000E-03 1.84926444227E-03 1.89046628198E-03
|
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1.93237240533E-03 1.97499485080E-03 2.01834586266E-03 2.06243789446E-03
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2.10728361262E-03 2.15289590003E-03 2.19928785982E-03 2.24647281904E-03
|
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2.29446433256E-03 2.34327618692E-03 2.39292240428E-03 2.44341724651E-03
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2.49477521922E-03 2.54701107593E-03 2.60013982236E-03 2.65417672069E-03
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2.70913729395E-03 2.76503733050E-03 2.82189288853E-03 2.87972030069E-03
|
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2.93853617881E-03 2.99835741860E-03 3.05920120455E-03 3.12108501488E-03
|
|
3.18402662648E-03 3.24804412013E-03 3.31315588557E-03 3.37938062686E-03
|
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3.44673736774E-03 3.51524545706E-03 3.58492457435E-03 3.65579473549E-03
|
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3.72787629841E-03 3.80118996899E-03 3.87575680695E-03 3.95159823194E-03
|
|
4.02873602966E-03 4.10719235812E-03 4.18698975400E-03 4.26815113911E-03
|
|
4.35069982700E-03 4.43465952960E-03 4.52005436408E-03 4.60690885972E-03
|
|
4.69524796498E-03 4.78509705464E-03 4.87648193712E-03 4.96942886182E-03
|
|
5.06396452670E-03 5.16011608594E-03 5.25791115770E-03 5.35737783205E-03
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|
5.45854467905E-03 5.56144075693E-03 5.66609562042E-03 5.77253932923E-03
|
|
5.88080245667E-03 5.99091609843E-03 6.10291188145E-03 6.21682197307E-03
|
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6.33267909018E-03 6.45051650862E-03 6.57036807274E-03 6.69226820507E-03
|
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6.81625191620E-03 6.94235481484E-03 7.07061311798E-03 7.20106366128E-03
|
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7.33374390965E-03 7.46869196795E-03 7.60594659193E-03 7.74554719933E-03
|
|
7.88753388114E-03 8.03194741312E-03 8.17882926746E-03 8.32822162464E-03
|
|
8.48016738554E-03 8.63471018368E-03 8.79189439774E-03 8.95176516423E-03
|
|
9.11436839045E-03 9.27975076759E-03 9.44795978406E-03 9.61904373916E-03
|
|
9.79305175680E-03 9.97003379959E-03 1.01500406831E-02 1.03331240905E-02
|
|
1.05193365871E-02 1.07087316355E-02 1.09013636109E-02 1.10972878168E-02
|
|
1.12965605002E-02 1.14992388683E-02 1.17053811045E-02 1.19150463851E-02
|
|
1.21282948961E-02 1.23451878505E-02 1.25657875056E-02 1.27901571809E-02
|
|
1.30183612762E-02 1.32504652895E-02 1.34865358362E-02 1.37266406679E-02
|
|
1.39708486915E-02 1.42192299890E-02 1.44718558375E-02 1.47287987292E-02
|
|
1.49901323922E-02 1.52559318115E-02 1.55262732502E-02 1.58012342713E-02
|
|
1.60808937592E-02 1.63653319430E-02 1.66546304183E-02 1.69488721712E-02
|
|
1.72481416009E-02 1.75525245446E-02 1.78621083008E-02 1.81769816549E-02
|
|
1.84972349037E-02 1.88229598810E-02 1.91542499840E-02 1.94912001990E-02
|
|
1.98339071287E-02 2.01824690192E-02 2.05369857878E-02 2.08975590511E-02
|
|
2.12642921534E-02 2.16372901961E-02 2.20166600671E-02 2.24025104705E-02
|
|
2.27949519578E-02 2.31940969581E-02 2.36000598100E-02 2.40129567937E-02
|
|
2.44329061630E-02 2.48600281791E-02 2.52944451433E-02 2.57362814318E-02
|
|
2.61856635298E-02 2.66427200670E-02 2.71075818531E-02 2.75803819145E-02
|
|
2.80612555307E-02 2.85503402718E-02 2.90477760367E-02 2.95537050920E-02
|
|
3.00682721103E-02 3.05916242109E-02 3.11239110000E-02 3.16652846115E-02
|
|
3.22158997487E-02 3.27759137270E-02 3.33454865165E-02 3.39247807854E-02
|
|
3.45139619449E-02 3.51131981933E-02 3.57226605623E-02 3.63425229627E-02
|
|
3.69729622314E-02 3.76141581794E-02 3.82662936393E-02 3.89295545151E-02
|
|
3.96041298314E-02 4.02902117836E-02 4.09879957895E-02 4.16976805407E-02
|
|
4.24194680552E-02 4.31535637305E-02 4.39001763977E-02 4.46595183762E-02
|
|
4.54318055286E-02 4.62172573176E-02 4.70160968621E-02 4.78285509950E-02
|
|
4.86548503216E-02 4.94952292786E-02 5.03499261935E-02 5.12191833456E-02
|
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5.21032470267E-02 5.30023676030E-02 5.39167995780E-02 5.48468016558E-02
|
|
5.57926368045E-02 5.67545723216E-02 5.77328798989E-02 5.87278356889E-02
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|
5.97397203710E-02 6.07688192192E-02 6.18154221700E-02 6.28798238907E-02
|
|
6.39623238492E-02 6.50632263827E-02 6.61828407693E-02 6.73214812974E-02
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6.84794673384E-02 6.96571234175E-02 7.08547792864E-02 7.20727699957E-02
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7.33114359684E-02 7.45711230729E-02 7.58521826967E-02 7.71549718205E-02
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|
7.84798530924E-02 7.98271949018E-02 8.11973714543E-02 8.25907628462E-02
|
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8.40077551383E-02 8.54487404310E-02 8.69141169381E-02 8.84042890610E-02
|
|
8.99196674622E-02 9.14606691388E-02 9.30277174952E-02 9.46212424151E-02
|
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9.62416803335E-02 9.78894743073E-02 9.95650740849E-02 1.01268936175E-01
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1.03001523915E-01 1.04763307537E-01 1.06554764232E-01 1.08376378212E-01
|
|
1.10228640778E-01 1.12112050370E-01 1.14027112631E-01 1.15974340462E-01
|
|
1.17954254072E-01 1.19967381029E-01 1.22014256308E-01 1.24095422331E-01
|
|
1.26211429013E-01 1.28362833795E-01 1.30550201676E-01 1.32774105243E-01
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|
1.35035124693E-01 1.37333847854E-01 1.39670870194E-01 1.42046794835E-01
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|
1.44462232547E-01 1.46917801748E-01 1.49414128492E-01 1.51951846447E-01
|
|
1.54531596870E-01 1.57154028571E-01 1.59819797869E-01 1.62529568538E-01
|
|
1.65284011742E-01 1.68083805962E-01 1.70929636912E-01 1.73822197436E-01
|
|
1.76762187406E-01 1.79750313589E-01 1.82787289517E-01 1.85873835332E-01
|
|
1.89010677615E-01 1.92198549203E-01 1.95438188987E-01 1.98730341689E-01
|
|
2.02075757622E-01 2.05475192427E-01 2.08929406790E-01 2.12439166136E-01
|
|
2.16005240298E-01 2.19628403161E-01 2.23309432276E-01 2.27049108452E-01
|
|
2.30848215316E-01 2.34707538834E-01 2.38627866813E-01 2.42609988360E-01
|
|
2.46654693304E-01 2.50762771581E-01 2.54935012587E-01 2.59172204476E-01
|
|
2.63475133425E-01 2.67844582847E-01 2.72281332558E-01 2.76786157896E-01
|
|
2.81359828780E-01 2.86003108724E-01 2.90716753784E-01 2.95501511452E-01
|
|
3.00358119480E-01 3.05287304642E-01 3.10289781430E-01 3.15366250672E-01
|
|
3.20517398078E-01 3.25743892709E-01 3.31046385359E-01 3.36425506862E-01
|
|
3.41881866299E-01 3.47416049120E-01 3.53028615168E-01 3.58720096602E-01
|
|
3.64490995715E-01 3.70341782651E-01 3.76272892997E-01 3.82284725272E-01
|
|
3.88377638283E-01 3.94551948363E-01 4.00807926477E-01 4.07145795188E-01
|
|
4.13565725491E-01 4.20067833493E-01 4.26652176950E-01 4.33318751645E-01
|
|
4.40067487607E-01 4.46898245159E-01 4.53810810805E-01 4.60804892928E-01
|
|
4.67880117311E-01 4.75036022476E-01 4.82272054816E-01 4.89587563539E-01
|
|
4.96981795401E-01 5.04453889233E-01 5.12002870246E-01 5.19627644122E-01
|
|
5.27326990871E-01 5.35099558461E-01 5.42943856211E-01 5.50858247942E-01
|
|
5.58840944879E-01 5.66889998311E-01 5.75003291996E-01 5.83178534304E-01
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|
5.91413250117E-01 5.99704772459E-01 6.08050233878E-01 6.16446557565E-01
|
|
6.24890448228E-01 6.33378382715E-01 6.41906600399E-01 6.50471093331E-01
|
|
6.59067596181E-01 6.67691575974E-01 6.76338221647E-01 6.85002433450E-01
|
|
6.93678812226E-01 7.02361648593E-01 7.11044912086E-01 7.19722240301E-01
|
|
7.28386928100E-01 7.37031916956E-01 7.45649784494E-01 7.54232734356E-01
|
|
7.62772586461E-01 7.71260767802E-01 7.79688303909E-01 7.88045811129E-01
|
|
7.96323489901E-01 8.04511119221E-01 8.12598052487E-01 8.20573214995E-01
|
|
8.28425103299E-01 8.36141786735E-01 8.43710911398E-01 8.51119706868E-01
|
|
8.58354996016E-01 8.65403208222E-01 8.72250396324E-01 8.78882257628E-01
|
|
8.85284159266E-01 8.91441168192E-01 8.97338086006E-01 9.02959488766E-01
|
|
9.08289771827E-01 9.13313199635E-01 9.18013960249E-01 9.22376224161E-01
|
|
9.26384206791E-01 9.30022233746E-01 9.33274807655E-01 9.36126675082E-01
|
|
9.38562891646E-01 9.40568883187E-01 9.42130500442E-01 9.43234064474E-01
|
|
9.43866399893E-01 9.44014852911E-01 9.43667291499E-01 9.42812085433E-01
|
|
9.41438065049E-01 9.39534459033E-01 9.37090813913E-01 9.34096901034E-01
|
|
9.30542621006E-01 9.26417920942E-01 9.21712746184E-01 9.16417055426E-01
|
|
9.10520937233E-01 9.04014873289E-01 8.96890200169E-01 8.89139823915E-01
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|
8.80759236262E-01 8.71747862046E-01 8.62110725089E-01 8.51860341220E-01
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|
8.41018612456E-01 8.29618277164E-01 8.17703126728E-01 8.05325672063E-01
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|
7.92540152167E-01 7.79388585851E-01 7.65896106308E-01 7.52085262228E-01
|
|
7.37978851145E-01 7.23599904541E-01 7.08971624156E-01 6.94117328720E-01
|
|
6.79060401273E-01 6.63824236755E-01 6.48432190402E-01 6.32907526725E-01
|
|
6.17273369493E-01 6.01552652589E-01 5.85768072043E-01 5.69942039197E-01
|
|
5.54096635202E-01 5.38253566888E-01 5.22434124094E-01 5.06659138593E-01
|
|
4.90948944589E-01 4.75323341013E-01 4.59801555486E-01 4.44402210268E-01
|
|
4.29143289960E-01 4.14042111361E-01 3.99115295160E-01 3.84378739919E-01
|
|
3.69847597992E-01 3.55536253841E-01 3.41458304363E-01 3.27626541738E-01
|
|
3.14052938341E-01 3.00748634258E-01 2.87723926939E-01 2.74988263501E-01
|
|
2.62550235227E-01 2.50417574740E-01 2.38597155409E-01 2.27094993428E-01
|
|
2.15916252139E-01 2.05065248999E-01 1.94545464757E-01 1.84359555234E-01
|
|
1.74509365237E-01 1.64995944972E-01 1.55819568515E-01 1.46979754620E-01
|
|
1.38475289460E-01 1.30304251511E-01 1.22464038199E-01 1.14951394461E-01
|
|
1.07762442844E-01 1.00892715255E-01 9.43371859935E-02 8.80903061213E-02
|
|
8.21460388291E-02 7.64978958057E-02 7.11389742759E-02 6.60619946873E-02
|
|
6.12593387212E-02 5.67230875794E-02 5.24450602412E-02 4.84168516176E-02
|
|
4.46298703220E-02 4.10753759659E-02 3.77445157264E-02 3.46283600859E-02
|
|
3.17179375188E-02 2.90042680273E-02 2.64783953319E-02 2.41314176260E-02
|
|
2.19545167345E-02 1.99389856009E-02 1.80762539769E-02 1.63579122594E-02
|
|
1.47757333853E-02 1.33216927526E-02 1.19879861144E-02 1.07670454394E-02
|
|
9.65155272358E-03 8.63445176964E-03 7.70895795410E-03 6.86856602544E-03
|
|
6.10705598061E-03 5.41849708919E-03 4.79725013751E-03 4.23796798249E-03
|
|
3.73559450854E-03 3.28536209349E-03 2.88278769232E-03 2.52366765603E-03
|
|
2.20407140414E-03 1.92033407426E-03 1.66904827165E-03 1.44705504265E-03
|
|
1.25143419411E-03 1.07949407858E-03 9.28760961449E-04 7.96968081612E-04
|
|
6.82044511732E-04 5.82103918124E-04 4.95433313168E-04 4.20481885955E-04
|
|
3.55849988955E-04 3.00278350514E-04 2.52637574703E-04 2.11917981860E-04
|
|
1.77219834951E-04 1.47743988917E-04 1.22782992455E-04 1.01712664317E-04
|
|
8.39841592803E-05 6.91165324847E-05 5.66898049185E-05 4.63385274599E-05
|
|
3.77458361141E-05 3.06379868970E-05 2.47793552337E-05 1.99678817351E-05
|
|
1.60309437849E-05 1.28216304702E-05 1.02153970060E-05 8.10707388503E-06
|
|
6.40820549018E-06 5.04469279906E-06 3.95471502467E-06 3.08690553843E-06
|
|
2.39875812372E-06 1.85524039730E-06 1.42759320765E-06 1.09229370144E-06
|
|
8.30163160022E-07 6.25600568404E-07 4.65923861298E-07 3.40801365984E-07
|
|
2.41756064055E-07 1.61724730540E-07 9.46524550222E-08 3.51000211502E-08
|
|
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
0.00000000000E+00
|
|
2P 1 4.00 Wavefunction
|
|
0.00000000000E+00 5.10988339972E-11 2.07904119605E-10 4.75837339566E-10
|
|
8.60537277738E-10 1.36786803067E-09 2.00392730427E-09 2.77505500558E-09
|
|
3.68784213994E-09 4.74914002428E-09 5.96606982761E-09 7.34603245001E-09
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0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
0.00000000000E+00
|
|
</PP_RHOATOM>
|