***************************************************
                    Input file
***************************************************

 System.CurrrentDirectory    ./
 System.Name                 Ac_CA
 Log.print                   OFF

 <<< Calculation type >>>
 eq.type                     dirac2
 calc.type                   VPS
 xc.type                     LDA

 <<< Atom >>>
 AtomSpecies                 89
 max.ocupied.N               7
 total.electron              89.0000
 valence.electron            21.0000

 <ocupied.electrons
 1  2.0000 
 2  2.0000  6.0000 
 3  2.0000  6.0000  10.0000 
 4  2.0000  6.0000  10.0000  14.0000 
 5  2.0000  6.0000  10.0000  0.0000  0.0000 
 6  2.0000  6.0000  1.0000  0.0000  0.0000  0.0000 
 7  2.0000  0.0000  0.0000  0.0000  0.0000  0.0000  0.0000 
 ocupied.electrons>

 <<< parameters for solving 1D-differential equations >>>
 grid.xmin                   -7.500
 grid.xmax                    3.800
 grid.num                    14000
 grid.num.output             2000

 <<< SCF >>>
 scf.maxIter                 65
 scf.Mixing.Type             Simple
 scf.Init.Mixing.Weight      0.10000
 scf.Min.Mixing.Weight       0.00100
 scf.Max.Mixing.Weight       0.30000
 scf.Mixing.History          7
 scf.Mixing.StartPulay       4
 scf.criterion               0.00000000000010

 <<< Pseudo potential >>>
 vps.type                    TM
 number.vps                  6
 <pseudo.NandL
  0    5   2   1.5000
  1    5   3   1.5000
  2    6   0   1.8000
  3    6   1   1.8000
  4    6   2   1.8000
  5    7   0   1.8000
 pseudo.NandL>
 Blochl.projector.num        2
 local.type                  Polynomial
 local.part.vps              6
 local.cutoff                1.50000
 local.origin.ratio          2.70000
 log.deri.RadF.calc          ON
 log.deri.MinE               -3.80000
 log.deri.MaxE               2.30000
 log.deri.num                50
 <log.deri.R
  0   2.8000  2.8000
  1   2.8000  2.8000
  2   2.8000  2.8000
  3   2.8000  2.8000
 log.deri.R>
 ghost.check                 OFF

charge.states.num            1
<charge.states
   0.000
charge.states>

 <<< Core electron density for partial core correction >>>
 charge.pcc.calc             ON
 pcc.ratio                   0.01000
 pcc.ratio.origin            6.00000

 <<< Pseudo atomic orbitals >>>
 maxL.pao                    4
 num.pao                     5
 radial.cutoff.pao           11.00000
 height.of.wall              20000.00000
 rising.edge                 0.20000
 search.LowerE               -3.00000
 search.UpperE               7.00000
 num.of.partition            4000
 matching.point.ratio        0.60000

***************************************************
    SCF history in all electrons calculations      
***************************************************


***************************************************
 Eigenvalues (Hartree) in all electrons calculations
***************************************************

                         j=l+1/2                j=l-1/2
 n=  1  l=  0     -3817.2546695608835    -3817.2546695608835
 n=  2  l=  0      -705.4487863961276     -705.4487863961276
 n=  2  l=  1      -576.5740377807988     -694.6364585713873
 n=  3  l=  0      -175.8972402464738     -175.8972402464738
 n=  3  l=  1      -140.8452060086260     -167.7922869997020
 n=  3  l=  2      -115.6342155699788     -121.2267740143348
 n=  4  l=  0       -43.4874719318407      -43.4874719318407
 n=  4  l=  1       -32.3356808794457      -39.2469189794785
 n=  4  l=  2       -22.3963358724676      -23.6862840106529
 n=  4  l=  3       -10.6771350231080      -10.9994415890662
 n=  5  l=  0        -9.2649317517170       -9.2649317517170
 n=  5  l=  1        -5.9770553028545       -7.5353240642032
 n=  5  l=  2        -2.8117148986219       -3.0381502209302
 n=  6  l=  0        -1.4211204211197       -1.4211204211197
 n=  6  l=  1        -0.6763121913805       -0.9209773813439
 n=  6  l=  2        -0.0839808203971       -0.0977825733241
 n=  7  l=  0        -0.1457233952535       -0.1457233952535


***************************************************
  Energies (Hartree) in all electrons calculations 
***************************************************

 Eeigen =   -16101.2549528015043
 Ekin   =    30182.3859304965663
 EHart  =     9737.2192601177121
 Exc    =     -438.9195759694820
 Eec    =   -65175.1685241366431
 Etot   = Ekin + EHart + Exc + Eec
 Etot   =   -25694.4829094918459


***********************************************************
** DATA for factorized norm conserving pseudo potentials **
***********************************************************

j.dependent.pseudo.potentials   on

<VPS> L=0, dif of log deris for all electrons = 2257.3190408894 2257.3190408894
<VPS> L=0, dif of log deris for semi local    =  797.9950473716  797.9950473716
<VPS> L=1, dif of log deris for all electrons =    1.1117961773    5.0352906938
<VPS> L=1, dif of log deris for semi local    =    0.2145989147    1.1282472579
<VPS> L=2, dif of log deris for all electrons = 28416.9020384198 21134.1762806816
<VPS> L=2, dif of log deris for semi local    =    3.2724376757 79850.4926028935
<VPS> L=3, dif of log deris for all electrons =    0.7596354105    0.0391482858
<VPS> L=3, dif of log deris for semi local    =    0.0745547264    0.0063215654

<project.energies
 8
 0    7.06561382367638e-01   7.06561382367638e-01
 0    1.52212111508604e+00   1.52212111508604e+00
 1    1.35867119968716e+00   1.05510760142514e+00
 1    2.31851110323967e+00   1.98819726634427e+00
 2    7.94823956357992e-01   8.89122264519138e-01
 2    1.81458430964924e+00   1.92162985277929e+00
 3    1.85184320816757e+00   1.94393760153120e+00
 3    6.35035084717987e+00   7.80340374317027e+00
project.energies>

<Pseudo.Potentials
-7.50000000000000e+00 5.53084370147834e-04  -3.77902968831179e+01   5.11693914233586e+00 5.11693914233586e+00  7.82474716198699e+00 7.82474716198699e+00  3.64148534543933e-03 4.44060314573621e-03  7.72864455710440e-03 8.51294185685737e-03  1.14278317052343e-05 9.83472085936103e-06  1.37230575444648e-05 1.16235755919431e-05  1.87976494142903e-09 1.43179353554426e-09  1.12142636181477e-09 2.72393745875826e-10
-7.49434767383692e+00 5.56219435262105e-04  -3.77902968831179e+01   5.11693917010454e+00 5.11693917010454e+00  7.82474720523497e+00 7.82474720523497e+00  3.66212649088699e-03 4.46577395984270e-03  7.77245307592019e-03 8.56119604074451e-03  1.15577522647190e-05 9.94652968155195e-06  1.38790720422376e-05 1.17557215290548e-05  1.91191184969749e-09 1.45627943546047e-09  1.14060450383025e-09 2.77052107308908e-10
-7.48869534767384e+00 5.59372270962206e-04  -3.77902968831179e+01   5.11693919819000e+00 5.11693919819000e+00  7.82474724897905e+00 7.82474724897905e+00  3.68288463721284e-03 4.49108745056780e-03  7.81650991600873e-03 8.60972374555177e-03  1.16891498622376e-05 1.00596096333880e-05  1.40368602344981e-05 1.18893698042400e-05  1.94460852003054e-09 1.48118408231279e-09  1.16011062201128e-09 2.81790134091415e-10
-7.48304302151076e+00 5.62542977977695e-04  -3.77902968831179e+01   5.11693922659493e+00 5.11693922659493e+00  7.82474729322120e+00 7.82474729322120e+00  3.70376044761650e-03 4.51654442665099e-03  7.86081648493494e-03 8.65852652168627e-03  1.18220412898776e-05 1.01739751660300e-05  1.41964422859260e-05 1.20245374971852e-05  1.97786435420300e-09 1.50651463731488e-09  1.17995032524398e-09 2.86609188614355e-10
-7.47739069534767e+00 5.65731657609095e-04  -3.77902968831179e+01   5.11693925532302e+00 5.11693925532302e+00  7.82474733796728e+00 7.82474733796728e+00  3.72475458905760e-03 4.54214570141684e-03  7.90537419824638e-03 8.70760592834776e-03  1.19564435306425e-05 1.02896408949425e-05  1.43578385904916e-05 1.21612418818002e-05  2.01168891478108e-09 1.53227838415508e-09  1.20012931835340e-09 2.91510656581753e-10
-7.47173836918459e+00 5.68938411731139e-04  -3.77902968831179e+01   5.11693928437794e+00 5.11693928437794e+00  7.82474738322303e+00 7.82474738322303e+00  3.74586773227627e-03 4.56789209280013e-03  7.95018447951420e-03 8.75696353357386e-03  1.20923737606107e-05 1.04066216017490e-05  1.45210697740169e-05 1.22995004283749e-05  2.04609192786514e-09 1.55848273108360e-09  1.22065340372487e-09 2.96495947394605e-10
-7.46608604302151e+00 5.72163342796015e-04  -3.77902968831179e+01   5.11693931376342e+00 5.11693931376342e+00  7.82474742899423e+00 7.82474742899423e+00  3.76710055181467e-03 4.59378442337198e-03  7.99524876037885e-03 8.80660091429045e-03  1.22298493511308e-05 1.05249322361212e-05  1.46861566968134e-05 1.24393308058144e-05  2.08108328588675e-09 1.58513521304311e-09  1.24152848297352e-09 3.01566494556924e-10
-7.46043371685843e+00 5.75406553836648e-04  -3.77902968831179e+01   5.11693934348320e+00 5.11693934348320e+00  7.82474747528674e+00 7.82474747528674e+00  3.78845372603844e-03 4.61982352036616e-03  8.04056848059581e-03 8.85651965636199e-03  1.23688878710417e-05 1.06445879176896e-05  1.48531204563479e-05 1.25807508838967e-05  2.11667305045324e-09 1.61224349383532e-09  1.26276055864125e-09 3.06723756087986e-10
-7.45478139069535e+00 5.78668148469984e-04  -3.77902968831179e+01   5.11693937354109e+00 5.11693937354109e+00  7.82474752210648e+00 7.82474752210648e+00  3.80992793715849e-03 4.64601021570553e-03  8.08614508808162e-03 8.90672135464225e-03  1.25095070889177e-05 1.07656039379758e-05  1.50219823899391e-05 1.27237787355571e-05  2.15287145524082e-09 1.63981536832470e-09  1.28435573592281e-09 3.11969214941417e-10
-7.44912906453227e+00 5.81948230900308e-04  -3.77902968831179e+01   5.11693940394093e+00 5.11693940394093e+00  7.82474756945945e+00 7.82474756945945e+00  3.83152387125271e-03 4.67234534602856e-03  8.13198003896012e-03 8.95720761302521e-03  1.26517249753394e-05 1.08879957623465e-05  1.51927640774841e-05 1.28684326391972e-05  2.18968890893725e-09 1.66785876467986e-09  1.30632022442118e-09 3.17304379431853e-10
-7.44347673836918e+00 5.85246905922565e-04  -3.77902968831179e+01   5.11693943468660e+00 5.11693943468660e+00  7.82474761735168e+00 7.82474761735168e+00  3.85324221828791e-03 4.69882975271614e-03  8.17807479760892e-03 9.00798004449633e-03  1.27955597051902e-05 1.10117790319902e-05  1.53654873442161e-05 1.30147310810208e-05  2.22713599823474e-09 1.69638174665324e-09  1.32866033993318e-09 3.22730783668503e-10
-7.43782441220610e+00 5.88564278925717e-04  -3.77902968831179e+01   5.11693946578203e+00 5.11693946578203e+00  7.82474766578932e+00 7.82474766578932e+00  3.87508367214191e-03 4.72546428191840e-03  8.22443083670634e-03 9.05904027118414e-03  1.29410296599787e-05 1.11369695659157e-05  1.55401742634939e-05 1.31626927573972e-05  2.26522349087423e-09 1.72539251589983e-09  1.35138250626570e-09 3.28249987996362e-10
-7.43217208604302e+00 5.91900455896101e-04  -3.77902968831179e+01   5.11693949723121e+00 5.11693949723121e+00  7.82474771477856e+00 7.82474771477856e+00  3.89704893062564e-03 4.75224978458180e-03  8.27104963727825e-03 9.11038992441193e-03  1.30881534301883e-05 1.12635833629740e-05  1.57168471596224e-05 1.33123365772491e-05  2.30396233874143e-09 1.75489941433544e-09  1.37449325708254e-09 3.33863579444725e-10
-7.42651975987994e+00 5.95255543420822e-04  -3.77902968831179e+01   5.11693952903814e+00 5.11693952903814e+00  7.82474776432566e+00 7.82474776432566e+00  3.91913869550547e-03 4.77918711647624e-03  8.31793268874558e-03 9.16203064475001e-03  1.32369498176523e-05 1.13916366039026e-05  1.58955286107061e-05 1.34636816644702e-05  2.34336368101607e-09 1.78491092653546e-09  1.39799923778340e-09 3.39573172183796e-10
-7.42086743371686e+00 5.98629648691156e-04  -3.77902968831179e+01   5.11693956120690e+00 5.11693956120690e+00  7.82474781443697e+00 7.82474781443697e+00  3.94135367252565e-03 4.80627713822250e-03  8.36508148897180e-03 9.21396408206806e-03  1.33874378379571e-05 1.15211456533935e-05  1.60762414515334e-05 1.36167473603687e-05  2.38343884737494e-09 1.81543568217449e-09  1.42190720741461e-09 3.45380407988607e-10
-7.41521510755378e+00 6.02022879505975e-04  -3.77902968831179e+01   5.11693959374161e+00 5.11693959374161e+00  7.82474786511888e+00 7.82474786511888e+00  3.96369457143079e-03 4.83352071531963e-03  8.41249754431076e-03 9.26619189558783e-03  1.35396367228724e-05 1.16521270621843e-05  1.62590087764960e-05 1.37715532261391e-05  2.42419936124954e-09 1.84648245850774e-09  1.44622404061261e-09 3.51286956711151e-10
-7.40956278139070e+00 6.05435344275189e-04  -3.77902968831179e+01   5.11693962664640e+00 5.11693962664640e+00  7.82474791637789e+00 7.82474791637789e+00  3.98616210598864e-03 4.86091871817272e-03  8.46018236965493e-03 9.31871575393621e-03  1.36935659228084e-05 1.17845975691735e-05  1.64438539425393e-05 1.39281190453616e-05  2.46565694313972e-09 1.87806018289496e-09  1.47095672958083e-09 3.57294516760634e-10
-7.40391045522761e+00 6.08867152023213e-04  -3.77902968831179e+01   5.11693965992551e+00 5.11693965992551e+00  7.82474796822054e+00 7.82474796822054e+00  4.00875699401279e-03 4.88847202212059e-03  8.50813748848366e-03 9.37153733519849e-03  1.38492451093020e-05 1.19185741035598e-05  1.66308005721480e-05 1.40864648265315e-05  2.50782351398381e-09 1.91017793536744e-09  1.49611238610031e-09 3.63404815591901e-10
-7.39825812906453e+00 6.12318412392447e-04  -3.77902968831179e+01   5.11693969358317e+00 5.11693969358317e+00  7.82474802065348e+00 7.82474802065348e+00  4.03147995738567e-03 4.91618150746385e-03  8.55636443291195e-03 9.42465832697197e-03  1.40066941775303e-05 1.20540737870049e-05  1.68198725563644e-05 1.42466108056144e-05  2.55071119858633e-09 1.94284495123882e-09  1.52169824357444e-09 3.69619610201885e-10
-7.39260580290145e+00 6.15789235646781e-04  -3.77902968831179e+01   5.11693972762369e+00 5.11693972762369e+00  7.82474807368341e+00 7.82474807368341e+00  4.05433172208159e-03 4.94404805949298e-03  8.60486474373939e-03 9.47808042641996e-03  1.41659332488532e-05 1.21911139358222e-05  1.70110940578415e-05 1.44085774486340e-05  2.59433232910456e-09 1.97607062376076e-09  1.54772165910917e-09 3.75940687635114e-10
-7.38695347673837e+00 6.19279732675118e-04  -3.77902968831179e+01   5.11693976205143e+00 5.11693976205143e+00  7.82474812731709e+00 7.82474812731709e+00  4.07731301818993e-03 4.97207256851662e-03  8.65363997049932e-03 9.53180534032588e-03  1.43269826733852e-05 1.23297120631895e-05  1.72044895139316e-05 1.45723854542864e-05  2.63869944859441e-09 2.00986450682391e-09  1.57419011562820e-09 3.82369865497453e-10
-7.38130115057529e+00 6.22790014994913e-04  -3.77902968831179e+01   5.11693979687078e+00 5.11693979687078e+00  7.82474818156141e+00 7.82474818156141e+00  4.10042457993848e-03 5.00025592989003e-03  8.70269167150843e-03 9.58583478514790e-03  1.44898630325953e-05 1.24698858813871e-05  1.74000836398082e-05 1.47380557565857e-05  2.68382531461729e-09 2.04423631770500e-09  1.60111122402505e-09 3.88908992478720e-10
-7.37564882441221e+00 6.26320194755743e-04  -3.77902968831179e+01   5.11693983208619e+00 5.11693983208619e+00  7.82474823642328e+00 7.82474823642328e+00  4.12366714571689e-03 5.02859904404367e-03  8.75202141391647e-03 9.64017048707374e-03  1.46545951419379e-05 1.26116533040613e-05  1.75979014316257e-05 1.49056095275393e-05  2.72972290290832e-09 2.07919593986107e-09  1.62849272535117e-09 3.95559948884378e-10
-7.36999649824912e+00 6.29870384742884e-04  -3.77902968831179e+01   5.11693986770218e+00 5.11693986770218e+00  7.82474829190975e+00 7.82474829190975e+00  4.14704145810028e-03 5.05710281651202e-03  8.80163077375639e-03 9.69481418207581e-03  1.48212000535123e-05 1.27550324485136e-05  1.77979681697124e-05 1.50750681798538e-05  2.77640541110751e-09 2.11475342577141e-09  1.65634249304203e-09 4.02324647176172e-10
-7.36434417208604e+00 6.33440698380914e-04  -3.77902968831179e+01   5.11693990372328e+00 5.11693990372328e+00  7.82474834802789e+00 7.82474834802789e+00  4.17054826387290e-03 5.08576815796242e-03  8.85152133599461e-03 9.74976761596667e-03  1.49896990587535e-05 1.29000416380161e-05  1.80003094218024e-05 1.52464533696703e-05  2.82388626255463e-09 2.15091899982796e-09  1.68466853518105e-09 4.09205032521928e-10
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3.73117208604302e+00 4.17279883052637e+01  -5.03259343522090e-01   2.62041924190969e-34 2.62041924190969e-34  -2.82769713507482e-34 -2.82769713507482e-34  1.74771682767832e-25 8.15767314046298e-29  -1.84713554956422e-25 -8.69239856872263e-29  1.95235631500717e-46 5.08824461004504e-48  -2.79965476363007e-46 -7.75843415761892e-48  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.73682441220610e+00 4.19645163423688e+01  -5.00422781706331e-01   1.76426748427709e-34 1.76426748427709e-34  -1.90382307013528e-34 -1.90382307013528e-34  1.32200348412223e-25 5.90850817415071e-29  -1.39720573687760e-25 -6.29580439702533e-29  1.13378040261598e-46 2.89639844352629e-48  -1.62582770895627e-46 -4.41636156878242e-48  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
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3.75378139069535e+00 4.26821752101219e+01  -4.92008663983027e-01   5.31678133499321e-35 5.31678133499321e-35  -5.73734653963045e-35 -5.73734653963045e-35  5.67086261572741e-26 2.22194867689292e-29  -5.99345251668252e-26 -2.36759585220303e-29  2.18235567092588e-47 5.24742807961696e-49  -3.12947603292860e-47 -8.00116932025760e-49  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.75943371685843e+00 4.29241118941521e+01  -4.89235515292896e-01   3.54945661969476e-35 3.54945661969476e-35  -3.83022421807736e-35 -3.83022421807736e-35  4.26403319229054e-26 1.59825735855434e-29  -4.50659551085047e-26 -1.70302221443893e-29  1.25275204094467e-47 2.95138577203145e-49  -1.79643451191195e-47 -4.50021392828580e-49  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.76508604302151e+00 4.31674199553155e+01  -4.86477997127627e-01   2.36451769641147e-35 2.36451769641147e-35  -2.55155500953540e-35 -2.55155500953540e-35  3.20137166307920e-26 1.14762450742449e-29  -3.38348425105324e-26 -1.22285078646612e-29  7.17019329170460e-48 1.65495404970983e-49  -1.02819930462104e-47 -2.52344203396819e-49  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.77073836918459e+00 4.34121071670312e+01  -4.83736021387617e-01   1.57175873419487e-35 1.57175873419487e-35  -1.69608764740894e-35 -1.69608764740894e-35  2.39989658605311e-26 8.22601495739281e-30  -2.53641697043945e-26 -8.76522766167493e-30  4.09181710627950e-48 9.25165861493708e-50  -5.86763143535830e-48 -1.41067575956991e-49  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.77639069534767e+00 4.36581813467807e+01  -4.81009500469820e-01   1.04252546787884e-35 1.04252546787884e-35  -1.12499119519927e-35 -1.12499119519927e-35  1.79633362020239e-26 5.88588980770769e-30  -1.89852001360773e-26 -6.27170879614278e-30  2.32816974635933e-48 5.15608630427817e-50  -3.33857720678152e-48 -7.86190864951639e-50  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.78204302151075e+00 4.39056503563574e+01  -4.78298347264959e-01   6.89984791945671e-36 6.89984791945671e-36  -7.44563958719818e-36 -7.44563958719818e-36  1.34250887342586e-26 4.20401746556933e-30  -1.41887914419374e-26 -4.47959056911501e-30  1.32074742260688e-48 2.86471210458193e-50  -1.89394220939459e-48 -4.36806414744383e-50  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.78769534767384e+00 4.41545221021180e+01  -4.75602475154735e-01   4.55656574713133e-36 4.55656574713133e-36  -4.91699960727849e-36 -4.91699960727849e-36  1.00180092290922e-26 2.99739526215848e-30  -1.05878974481794e-26 -3.19387472962013e-30  7.47006888728581e-49 1.58669856363726e-50  -1.07120286539191e-48 -2.41937206139537e-50  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.79334767383692e+00 4.44048045352353e+01  -4.72921798009064e-01   3.00354446126025e-36 3.00354446126025e-36  -3.24113140069813e-36 -3.24113140069813e-36  7.46544931990803e-27 2.13376753461642e-30  -7.89013271774508e-27 -2.27363641365195e-30  4.21484209013337e-49 8.76646835751603e-51  -6.04405759279568e-49 -1.33669741774760e-50  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
3.79900000000000e+00 4.46565056519514e+01  -4.70256230183325e-01   2.21551266804135e-36 2.21551266804135e-36  -2.39076479129942e-36 -2.39076479129942e-36  5.61078781963659e-27 1.53292849068693e-30  -5.92996677678015e-27 -1.63341244512728e-30  2.78056125071846e-49 5.69380771388549e-51  -3.98730922689599e-49 -8.68183328107138e-51  0.00000000000000e+00 0.00000000000000e+00  0.00000000000000e+00 0.00000000000000e+00
Pseudo.Potentials>


***********************************************************
**            Core electron densities for PCC            **
***********************************************************
<density.PCC
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3.79900000000000e+00 4.46565056519514e+01  5.11399297146958e-26
density.PCC>