mirror of https://gitlab.com/QEF/q-e.git
17824 lines
1.3 MiB
17824 lines
1.3 MiB
<PP_INFO>
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Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distributi
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Author: anonymous Generation date: 15May2012
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Cu
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1 The Pseudo was generated with a Scalar-Relativistic Calculation
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-1 1.7000000E+00 L component and cutoff radius for Local Potential
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nl pn l occ Rcut Rcut US E pseu
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4S 1 0 1.00 2.00000000000 2.50000000000 -0.64155805359
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4S 1 0 0.00 2.00000000000 2.50000000000 0.10000000000
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4P 2 1 0.00 2.20000000000 2.40000000000 -0.27777054289
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4P 2 1 0.00 2.20000000000 2.40000000000 0.30000000000
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3D 3 2 10.00 1.40000000000 2.30000000000 -0.88049191210
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3D 3 2 0.00 1.40000000000 2.30000000000 -0.25000000000
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</PP_INFO>
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<PP_HEADER>
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0 Version Number
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Cu Element
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US Ultrasoft pseudopotential
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T Nonlinear Core Correction
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SLA PW PBX PBC PBE Exchange-Correlation functional
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11.50000000000 Z valence
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-121.89103272115 Total energy
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40.636 0.000 Suggested cutoff for wfc and rho
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2 Max angular momentum component
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1199 Number of points in mesh
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7 6 Number of Wavefunctions, Number of Projectors
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Wavefunctions nl l occ
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4S 0 1.00
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5S 0 0.00
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4P 1 0.00
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5P 1 0.00
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3D 2 10.00
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4D 2 0.00
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5D 2 0.00
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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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2.00 2.50
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4S
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|
</PP_BETA>
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<PP_BETA>
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2 0 Beta L
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913
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1.56683077691E-03 7.22349285084E-05 1.81841095247E-04 1.33416879337E-04
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-2.07344370187E-05
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2.00 2.50
|
|
4S
|
|
</PP_BETA>
|
|
<PP_BETA>
|
|
3 1 Beta L
|
|
911
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1.45817183454E+01 1.16580580534E+01 8.27843097381E+00 4.34893091788E+00
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2.60938140336E-03 2.44251537138E-03 2.27630970434E-03
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2.20 2.40
|
|
4P
|
|
</PP_BETA>
|
|
<PP_BETA>
|
|
4 1 Beta L
|
|
911
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2.20 2.40
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4P
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|
</PP_BETA>
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<PP_BETA>
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5 2 Beta L
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907
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1.19423947426E+00 9.29581362108E-01 6.87507026309E-01 4.73400229445E-01
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2.92580142480E-01 1.50198420542E-01 5.10734801593E-02 2.26237671626E-05
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|
|
1.40 2.30
|
|
3D
|
|
</PP_BETA>
|
|
<PP_BETA>
|
|
6 2 Beta L
|
|
907
|
|
1.92548462336E-13 1.99906123629E-13 2.07544935855E-13 2.15475642352E-13
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4.71923117622E-02 4.89631686301E-02 5.07995527321E-02 5.27038272022E-02
|
|
5.46784340174E-02 5.67258988549E-02 5.88488338871E-02 6.10499379036E-02
|
|
6.33320026082E-02 6.56979110375E-02 6.81506438553E-02 7.06932798418E-02
|
|
7.33289996168E-02 7.60610887084E-02 7.88929386089E-02 8.18280523695E-02
|
|
8.48700449322E-02 8.80226481018E-02 9.12897111748E-02 9.46752072420E-02
|
|
9.81832315022E-02 1.01818009152E-01 1.05583894309E-01 1.09485375171E-01
|
|
1.13527076597E-01 1.17713761411E-01 1.22050335394E-01 1.26541848541E-01
|
|
1.31193497745E-01 1.36010630090E-01 1.40998744600E-01 1.46163494630E-01
|
|
1.51510690102E-01 1.57046299660E-01 1.62776452001E-01 1.68707437761E-01
|
|
1.74845710698E-01 1.81197888670E-01 1.87770754471E-01 1.94571256248E-01
|
|
2.01606507291E-01 2.08883785739E-01 2.16410533901E-01 2.24194356454E-01
|
|
2.32243019179E-01 2.40564445588E-01 2.49166714591E-01 2.58058056045E-01
|
|
2.67246846136E-01 2.76741602484E-01 2.86550976584E-01 2.96683747421E-01
|
|
3.07148812460E-01 3.17955178018E-01 3.29111948601E-01 3.40628314164E-01
|
|
3.52513537060E-01 3.64776936178E-01 3.77427870314E-01 3.90475719534E-01
|
|
4.03929864151E-01 4.17799662545E-01 4.32094425849E-01 4.46823391111E-01
|
|
4.61995691299E-01 4.77620323260E-01 4.93706112450E-01 5.10261674824E-01
|
|
5.27295375768E-01 5.44815285310E-01 5.62829130287E-01 5.81344242326E-01
|
|
6.00367502348E-01 6.19905280698E-01 6.39963373041E-01 6.60546931926E-01
|
|
6.81660393318E-01 7.03307398494E-01 7.25490710828E-01 7.48212127046E-01
|
|
7.71472383291E-01 7.95271055350E-01 8.19606453048E-01 8.44475508836E-01
|
|
8.69873659984E-01 8.95794724920E-01 9.22230772904E-01 9.49171987556E-01
|
|
9.76606524069E-01 1.00452035974E+00 1.03289713867E+00 1.06171800998E+00
|
|
1.09096146005E+00 1.12060313938E+00 1.15061568358E+00 1.18096852975E+00
|
|
1.21162772830E+00 1.24255575071E+00 1.27371129458E+00 1.30504908596E+00
|
|
1.33651968076E+00 1.36806926581E+00 1.39963946118E+00 1.43116712515E+00
|
|
1.46258416343E+00 1.49381734471E+00 1.52478812425E+00 1.55541247820E+00
|
|
1.58560075102E+00 1.61525751867E+00 1.64428147093E+00 1.67256531578E+00
|
|
1.69999570975E+00 1.72645321802E+00 1.75181230823E+00 1.77594138278E+00
|
|
1.79870285396E+00 1.81995326719E+00 1.83954347733E+00 1.85731888372E+00
|
|
1.87311972955E+00 1.88678147117E+00 1.89813522382E+00 1.90700828911E+00
|
|
1.91322477098E+00 1.91660628564E+00 1.91697277162E+00 1.91414340540E+00
|
|
1.90793762792E+00 1.89817628690E+00 1.88468289887E+00 1.86728503455E+00
|
|
1.84581583009E+00 1.82011562523E+00 1.79003372886E+00 1.75543031003E+00
|
|
1.71617841145E+00 1.67216608025E+00 1.62329860807E+00 1.56950087113E+00
|
|
1.51071975677E+00 1.44692666128E+00 1.37812003965E+00 1.30432798445E+00
|
|
1.22561080819E+00 1.14206359817E+00 1.05381870998E+00 9.61048161230E-01
|
|
8.63965882169E-01 7.62829777168E-01 6.57943544999E-01 5.49658203614E-01
|
|
4.38373260432E-01 3.24537465946E-01 2.08649086700E-01 9.12556302232E-02
|
|
-2.70470452418E-02 -1.45616304353E-01 -2.63765058661E-01 -3.80764904797E-01
|
|
-4.95850137949E-01 -6.08222694668E-01 -7.17058072172E-01 -8.21512261589E-01
|
|
-9.20729719764E-01 -1.01385239120E+00 -1.10002977372E+00 -1.17843000283E+00
|
|
-1.24825190825E+00 -1.30873797083E+00 -1.35918808322E+00 -1.39897398738E+00
|
|
-1.42755423294E+00 -1.44449061639E+00 -1.44946629996E+00 -1.44229671536E+00
|
|
-1.42294267712E+00 -1.39152389105E+00 -1.34833145032E+00 -1.29383895027E+00
|
|
-1.22871182348E+00 -1.15381446915E+00 -1.07021472989E+00 -9.79185253436E-01
|
|
-8.82201270380E-01 -7.80934322231E-01 -6.77241489257E-01 -5.73149697149E-01
|
|
-4.70834726485E-01 -3.72594612563E-01 -2.80817204126E-01 -1.97941772133E-01
|
|
-1.26414509536E-01 -6.86396359921E-02 -2.69112623901E-02 -3.47393680422E-03
|
|
7.19360043869E-04 -7.25120345643E-05 5.96716291989E-06 -1.84023171698E-06
|
|
-1.08947297046E-06 -1.18402928684E-06 -1.19177853739E-06 -1.20529792911E-06
|
|
-1.21556924682E-06 -1.22363523879E-06 -1.22953250499E-06
|
|
1.40 2.30
|
|
3D
|
|
</PP_BETA>
|
|
<PP_DIJ>
|
|
9 Number of nonzero Dij
|
|
1 1 3.46177379115E-01
|
|
1 2 3.27488881353E-01
|
|
2 2 3.11074484273E-01
|
|
3 3 8.93824575973E-02
|
|
3 4 1.21532923141E-01
|
|
4 4 1.65270332437E-01
|
|
5 5 4.16859406002E+00
|
|
5 6 1.10798725466E+00
|
|
6 6 -6.67915235271E+00
|
|
</PP_DIJ>
|
|
<PP_QIJ>
|
|
0 nqf. If not zero, Qij's inside rinner are computed using qfcoef's
|
|
1 1 0 i j (l(j))
|
|
-1.73494388322E-01 Q_int
|
|
-2.85227115391E-10 -2.92447674191E-10 -2.99851022307E-10 -3.07441787073E-10
|
|
-3.15224712963E-10 -3.23204664561E-10 -3.31386629594E-10 -3.39775722059E-10
|
|
-3.48377185410E-10 -3.57196395842E-10 -3.66238865649E-10 -3.75510246669E-10
|
|
-3.85016333816E-10 -3.94763068705E-10 -4.04756543362E-10 -4.15003004035E-10
|
|
-4.25508855094E-10 -4.36280663038E-10 -4.47325160598E-10 -4.58649250945E-10
|
|
-4.70260012004E-10 -4.82164700877E-10 -4.94370758384E-10 -5.06885813708E-10
|
|
-5.19717689164E-10 -5.32874405095E-10 -5.46364184874E-10 -5.60195460053E-10
|
|
-5.74376875630E-10 -5.88917295451E-10 -6.03825807752E-10 -6.19111730838E-10
|
|
-6.34784618908E-10 -6.50854268028E-10 -6.67330722252E-10 -6.84224279899E-10
|
|
-7.01545499993E-10 -7.19305208861E-10 -7.37514506899E-10 -7.56184775510E-10
|
|
-7.75327684220E-10 -7.94955197970E-10 -8.15079584595E-10 -8.35713422492E-10
|
|
-8.56869608481E-10 -8.78561365867E-10 -9.00802252704E-10 -9.23606170270E-10
|
|
-9.46987371757E-10 -9.70960471175E-10 -9.95540452493E-10 -1.02074267900E-09
|
|
-1.04658290290E-09 -1.07307727519E-09 -1.10024235570E-09 -1.12809512350E-09
|
|
-1.15665298747E-09 -1.18593379720E-09 -1.21595585416E-09 -1.24673792311E-09
|
|
-1.27829924384E-09 -1.31065954320E-09 -1.34383904744E-09 -1.37785849483E-09
|
|
-1.41273914862E-09 -1.44850281037E-09 -1.48517183351E-09 -1.52276913740E-09
|
|
-1.56131822156E-09 -1.60084318043E-09 -1.64136871839E-09 -1.68292016522E-09
|
|
-1.72552349193E-09 -1.76920532699E-09 -1.81399297296E-09 -1.85991442358E-09
|
|
-1.90699838126E-09 -1.95527427499E-09 -2.00477227878E-09 -2.05552333049E-09
|
|
-2.10755915119E-09 -2.16091226495E-09 -2.21561601922E-09 -2.27170460560E-09
|
|
-2.32921308130E-09 -2.38817739098E-09 -2.44863438926E-09 -2.51062186373E-09
|
|
-2.57417855857E-09 -2.63934419879E-09 -2.70615951504E-09 -2.77466626905E-09
|
|
-2.84490727979E-09 -2.91692645017E-09 -2.99076879450E-09 -3.06648046667E-09
|
|
-3.14410878893E-09 -3.22370228151E-09 -3.30531069292E-09 -3.38898503109E-09
|
|
-3.47477759519E-09 -3.56274200837E-09 -3.65293325125E-09 -3.74540769629E-09
|
|
-3.84022314302E-09 -3.93743885419E-09 -4.03711559278E-09 -4.13931565999E-09
|
|
-4.24410293419E-09 -4.35154291084E-09 -4.46170274340E-09 -4.57465128538E-09
|
|
-4.69045913326E-09 -4.80919867074E-09 -4.93094411388E-09 -5.05577155754E-09
|
|
-5.18375902293E-09 -5.31498650639E-09 -5.44953602936E-09 -5.58749168967E-09
|
|
-5.72893971409E-09 -5.87396851224E-09 -6.02266873183E-09 -6.17513331534E-09
|
|
-6.33145755809E-09 -6.49173916781E-09 -6.65607832573E-09 -6.82457774916E-09
|
|
-6.99734275572E-09 -7.17448132915E-09 -7.35610418683E-09 -7.54232484895E-09
|
|
-7.73325970947E-09 -7.92902810890E-09 -8.12975240883E-09 -8.33555806850E-09
|
|
-8.54657372312E-09 -8.76293126434E-09 -8.98476592266E-09 -9.21221635195E-09
|
|
-9.44542471612E-09 -9.68453677797E-09 -9.92970199033E-09 -1.01810735894E-08
|
|
-1.04388086906E-08 -1.07030683868E-08 -1.09740178489E-08 -1.12518264290E-08
|
|
-1.15366677665E-08 -1.18287198967E-08 -1.21281653614E-08 -1.24351913240E-08
|
|
-1.27499896855E-08 -1.30727572051E-08 -1.34036956232E-08 -1.37430117868E-08
|
|
-1.40909177797E-08 -1.44476310544E-08 -1.48133745683E-08 -1.51883769229E-08
|
|
-1.55728725069E-08 -1.59671016425E-08 -1.63713107358E-08 -1.67857524305E-08
|
|
-1.72106857661E-08 -1.76463763399E-08 -1.80930964724E-08 -1.85511253784E-08
|
|
-1.90207493407E-08 -1.95022618896E-08 -1.99959639861E-08 -2.05021642099E-08
|
|
-2.10211789526E-08 -2.15533326153E-08 -2.20989578114E-08 -2.26583955741E-08
|
|
-2.32319955703E-08 -2.38201163186E-08 -2.44231254136E-08 -2.50413997553E-08
|
|
-2.56753257855E-08 -2.63252997284E-08 -2.69917278387E-08 -2.76750266557E-08
|
|
-2.83756232632E-08 -2.90939555568E-08 -2.98304725176E-08 -3.05856344924E-08
|
|
-3.13599134819E-08 -3.21537934357E-08 -3.29677705543E-08 -3.38023535999E-08
|
|
-3.46580642138E-08 -3.55354372430E-08 -3.64350210739E-08 -3.73573779755E-08
|
|
-3.83030844508E-08 -3.92727315969E-08 -4.02669254747E-08 -4.12862874874E-08
|
|
-4.23314547693E-08 -4.34030805837E-08 -4.45018347315E-08 -4.56284039695E-08
|
|
-4.67834924398E-08 -4.79678221100E-08 -4.91821332246E-08 -5.04271847671E-08
|
|
-5.17037549349E-08 -5.30126416257E-08 -5.43546629358E-08 -5.57306576719E-08
|
|
-5.71414858751E-08 -5.85880293585E-08 -6.00711922585E-08 -6.15919015997E-08
|
|
-6.31511078744E-08 -6.47497856368E-08 -6.63889341120E-08 -6.80695778207E-08
|
|
-6.97927672192E-08 -7.15595793563E-08 -7.33711185467E-08 -7.52285170604E-08
|
|
-7.71329358314E-08 -7.90855651825E-08 -8.10876255700E-08 -8.31403683458E-08
|
|
-8.52450765401E-08 -8.74030656633E-08 -8.96156845276E-08 -9.18843160910E-08
|
|
-9.42103783208E-08 -9.65953250807E-08 -9.90406470387E-08 -1.01547872600E-07
|
|
-1.04118568859E-07 -1.06754342586E-07 -1.09456841221E-07 -1.12227753914E-07
|
|
-1.15068812574E-07 -1.17981792952E-07 -1.20968515756E-07 -1.24030847781E-07
|
|
-1.27170703083E-07 -1.30390044172E-07 -1.33690883239E-07 -1.37075283413E-07
|
|
-1.40545360052E-07 -1.44103282064E-07 -1.47751273264E-07 -1.51491613762E-07
|
|
-1.55326641391E-07 -1.59258753163E-07 -1.63290406774E-07 -1.67424122135E-07
|
|
-1.71662482948E-07 -1.76008138325E-07 -1.80463804436E-07 -1.85032266214E-07
|
|
-1.89716379092E-07 -1.94519070789E-07 -1.99443343137E-07 -2.04492273964E-07
|
|
-2.09669019008E-07 -2.14976813900E-07 -2.20418976177E-07 -2.25998907363E-07
|
|
-2.31720095088E-07 -2.37586115275E-07 -2.43600634371E-07 -2.49767411637E-07
|
|
-2.56090301503E-07 -2.62573255971E-07 -2.69220327092E-07 -2.76035669490E-07
|
|
-2.83023542968E-07 -2.90188315164E-07 -2.97534464282E-07 -3.05066581894E-07
|
|
-3.12789375807E-07 -3.20707673005E-07 -3.28826422669E-07 -3.37150699268E-07
|
|
-3.45685705732E-07 -3.54436776701E-07 -3.63409381864E-07 -3.72609129375E-07
|
|
-3.82041769357E-07 -3.91713197499E-07 -4.01629458738E-07 -4.11796751041E-07
|
|
-4.22221429273E-07 -4.32910009176E-07 -4.43869171436E-07 -4.55105765861E-07
|
|
-4.66626815661E-07 -4.78439521841E-07 -4.90551267696E-07 -5.02969623432E-07
|
|
-5.15702350892E-07 -5.28757408412E-07 -5.42142955792E-07 -5.55867359397E-07
|
|
-5.69939197387E-07 -5.84367265076E-07 -5.99160580434E-07 -6.14328389719E-07
|
|
-6.29880173255E-07 -6.45825651364E-07 -6.62174790436E-07 -6.78937809158E-07
|
|
-6.96125184903E-07 -7.13747660280E-07 -7.31816249844E-07 -7.50342246982E-07
|
|
-7.69337230975E-07 -7.88813074230E-07 -8.08781949703E-07 -8.29256338508E-07
|
|
-8.50249037717E-07 -8.71773168358E-07 -8.93842183615E-07 -9.16469877240E-07
|
|
-9.39670392170E-07 -9.63458229370E-07 -9.87848256893E-07 -1.01285571918E-06
|
|
-1.03849624657E-06 -1.06478586509E-06 -1.09174100647E-06 -1.11937851839E-06
|
|
-1.14771567504E-06 -1.17677018790E-06 -1.20656021680E-06 -1.23710438129E-06
|
|
-1.26842177229E-06 -1.30053196397E-06 -1.33345502602E-06 -1.36721153622E-06
|
|
-1.40182259323E-06 -1.43730982984E-06 -1.47369542647E-06 -1.51100212503E-06
|
|
-1.54925324311E-06 -1.58847268861E-06 -1.62868497464E-06 -1.66991523484E-06
|
|
-1.71218923912E-06 -1.75553340972E-06 -1.79997483777E-06 -1.84554130019E-06
|
|
-1.89226127708E-06 -1.94016396948E-06 -1.98927931765E-06 -2.03963801978E-06
|
|
-2.09127155116E-06 -2.14421218388E-06 -2.19849300696E-06 -2.25414794706E-06
|
|
-2.31121178969E-06 -2.36972020093E-06 -2.42970974971E-06 -2.49121793071E-06
|
|
-2.55428318774E-06 -2.61894493781E-06 -2.68524359574E-06 -2.75322059943E-06
|
|
-2.82291843575E-06 -2.89438066709E-06 -2.96765195862E-06 -3.04277810614E-06
|
|
-3.11980606476E-06 -3.19878397821E-06 -3.27976120896E-06 -3.36278836904E-06
|
|
-3.44791735167E-06 -3.53520136372E-06 -3.62469495895E-06 -3.71645407208E-06
|
|
-3.81053605378E-06 -3.90699970650E-06 -4.00590532121E-06 -4.10731471508E-06
|
|
-4.21129127014E-06 -4.31789997283E-06 -4.42720745471E-06 -4.53928203398E-06
|
|
-4.65419375827E-06 -4.77201444840E-06 -4.89281774320E-06 -5.01667914562E-06
|
|
-5.14367606984E-06 -5.27388788969E-06 -5.40739598825E-06 -5.54428380868E-06
|
|
-5.68463690640E-06 -5.82854300253E-06 -5.97609203872E-06 -6.12737623337E-06
|
|
-6.28249013920E-06 -6.44153070243E-06 -6.60459732326E-06 -6.77179191809E-06
|
|
-6.94321898310E-06 -7.11898565962E-06 -7.29920180109E-06 -7.48398004163E-06
|
|
-7.67343586650E-06 -7.86768768424E-06 -8.06685690064E-06 -8.27106799462E-06
|
|
-8.48044859602E-06 -8.69512956534E-06 -8.91524507551E-06 -9.14093269572E-06
|
|
-9.37233347740E-06 -9.60959204235E-06 -9.85285667308E-06 -1.01022794055E-05
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1 3 1 i j (l(j))
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0.00000000000E+00 Q_int
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1 4 1 i j (l(j))
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0.00000000000E+00 Q_int
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0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
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2 3 1 i j (l(j))
|
|
0.00000000000E+00 Q_int
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|
3.59204090180E-15 3.72929995820E-15 3.87180395726E-15 4.01975331872E-15
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8.83499497329E-15 9.17259777519E-15 9.52310105435E-15 9.88699776377E-15
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3.23345213948E-13 3.35700880221E-13 3.48528681172E-13 3.61846658009E-13
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1.68365196729E-12 1.74798766982E-12 1.81478176792E-12 1.88412820181E-12
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1.95612450130E-12 2.03087192307E-12 2.10847559297E-12 2.18904465394E-12
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8.76674122044E-12 9.10173588637E-12 9.44953136595E-12 9.81061680373E-12
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1.01855000355E-11 1.05747083023E-11 1.09787889922E-11 1.13983104103E-11
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1.18338625772E-11 1.22860580599E-11 1.27555328325E-11 1.32429471711E-11
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6.16186680045E-11 6.39732397475E-11 6.64177843391E-11 6.89557398190E-11
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9.66372949621E-11 1.00329997685E-10 1.04163805869E-10 1.08144111429E-10
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1.12276512319E-10 1.16566820397E-10 1.21021069607E-10 1.25645524459E-10
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5.84620866592E-10 6.06960371119E-10 6.30153511030E-10 6.54232905329E-10
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6.79232419448E-10 7.05187212880E-10 7.32133788624E-10 7.60110044521E-10
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7.89155326556E-10 8.19310484195E-10 8.50617927831E-10 8.83121688432E-10
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9.16867479467E-10 9.51902761194E-10 9.88276807410E-10 1.02604077475E-09
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1.06524777463E-09 1.10595294793E-09 1.14821354259E-09 1.19208899405E-09
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1.23764100891E-09 1.28493365166E-09 1.33403343481E-09 1.38500941242E-09
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1.43793327723E-09 1.49287946146E-09 1.54992524151E-09 1.60915084665E-09
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1.67063957181E-09 1.73447789478E-09 1.80075559780E-09 1.86956589381E-09
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1.94100555758E-09 2.01517506179E-09 2.09217871834E-09 2.17212482503E-09
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2.25512581791E-09 2.34129842935E-09 2.43076385226E-09 2.52364791051E-09
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2.62008123587E-09 2.72019945175E-09 2.82414336392E-09 2.93205915854E-09
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3.04409860776E-09 3.16041928314E-09 3.28118477727E-09 3.40656493385E-09
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3.53673608651E-09 3.67188130685E-09 3.81219066185E-09 3.95786148122E-09
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4.10909863489E-09 4.26611482109E-09 4.42913086557E-09 4.59837603205E-09
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4.77408834473E-09 4.95651492298E-09 5.14591232890E-09 5.34254692809E-09
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5.54669526431E-09 5.75864444834E-09 5.97869256180E-09 6.20714907629E-09
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6.44433528865E-09 6.69058477279E-09 6.94624384882E-09 7.21167207005E-09
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7.48724272867E-09 7.77334338069E-09 8.07037639099E-09 8.37875949912E-09
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8.69892640683E-09 9.03132738792E-09 9.37642992153E-09 9.73471934947E-09
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1.01066995588E-08 1.04928936905E-08 1.08938448751E-08 1.13101169962E-08
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9.58858718186E-08 9.95497331104E-08 1.03353589516E-07 1.07302789991E-07
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1.11402887848E-07 1.15659648569E-07 1.20079057906E-07 1.24667330296E-07
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1.29430917597E-07 1.34376518161E-07 1.39511086244E-07 1.44841841785E-07
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2.35831235988E-07 2.44842238734E-07 2.54197532500E-07 2.63910270923E-07
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4.99224436669E-07 5.18298775875E-07 5.38101853171E-07 5.58661506679E-07
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5.80006637728E-07 6.02167251447E-07 6.25174498904E-07 6.49060720858E-07
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6.73859493177E-07 6.99605673986E-07 7.26335452620E-07 7.54086400441E-07
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2 4 1 i j (l(j))
|
|
0.00000000000E+00 Q_int
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|
5.60941366099E-15 5.82376055934E-15 6.04629808075E-15 6.27733920527E-15
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6.51720887256E-15 6.76624443886E-15 7.02479615150E-15 7.29322764141E-15
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8.79731179616E-15 9.13347464866E-15 9.48248295508E-15 9.84482756588E-15
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1.02210180879E-14 1.06115836010E-14 1.10170734023E-14 1.14380577788E-14
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1.18751288089E-14 1.23289011960E-14 1.28000131322E-14 1.32891271963E-14
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1.37969312856E-14 1.43241395832E-14 1.48714935628E-14 1.54397630310E-14
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2.92081037404E-14 3.03242037139E-14 3.14829520963E-14 3.26859785684E-14
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3.39349750844E-14 3.52316982516E-14 3.65779718005E-14 3.79756891502E-14
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3.94268160711E-14 4.09333934495E-14 4.24975401581E-14 4.41214560361E-14
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4.58074249827E-14 4.75578181695E-14 4.93750973756E-14 5.12618184491E-14
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3 3 1 i j (l(j))
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-1.97038961789E-02 Q_int
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3 5 2 i j (l(j))
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0.00000000000E+00 Q_int
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2.73470472151E-13 2.91107630332E-13 3.09882271762E-13 3.29867756371E-13
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7.43361284359E-13 7.91303270883E-13 8.42337186126E-13 8.96662436528E-13
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1.22558611595E-12 1.30462822519E-12 1.38876798410E-12 1.47833415110E-12
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1.57367668662E-12 1.67516812044E-12 1.78320500716E-12 1.89820947557E-12
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2.02063087789E-12 2.15094754541E-12 2.28966865734E-12 2.43733623011E-12
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3 6 2 i j (l(j))
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0.00000000000E+00 Q_int
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0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
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4 5 2 i j (l(j))
|
|
0.00000000000E+00 Q_int
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1.11271731903E-22 1.18448142034E-22 1.26087390853E-22 1.34219328890E-22
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3.02467926330E-22 3.21975431536E-22 3.42741062732E-22 3.64845962071E-22
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4.98685303267E-22 5.30847741986E-22 5.65084479779E-22 6.01529297443E-22
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8.22193065718E-22 8.75219962444E-22 9.31666800167E-22 9.91754146129E-22
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1.05571679294E-21 1.12380467602E-21 1.19628385026E-21 1.27343752961E-21
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1.74058272902E-21 1.85284066984E-21 1.97233862576E-21 2.09954353764E-21
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2.86973576205E-21 3.05481781627E-21 3.25183663733E-21 3.46156208056E-21
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7.80075052504E-21 8.30385570526E-21 8.83940838149E-21 9.40950123740E-21
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1.00163619231E-20 1.06623617600E-20 1.13500250062E-20 1.20820387208E-20
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5.76401818855E-20 6.13576541616E-20 6.53148827947E-20 6.95273307407E-20
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7.40114582305E-20 7.87847870885E-20 8.38659691998E-20 8.92748593926E-20
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9.50325930215E-20 1.01161668554E-19 1.07686035485E-19 1.14631187917E-19
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1.22024264183E-19 1.29894152886E-19 1.38271605786E-19 1.47189357959E-19
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1.56682255712E-19 1.66787392747E-19 1.77544255102E-19 1.88994875448E-19
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2.01183997328E-19 2.14159249996E-19 2.27971334529E-19 2.42674221943E-19
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2.58325364084E-19 2.74985918122E-19 2.92720985529E-19 3.11599866459E-19
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3.31696330539E-19 3.53088905132E-19 3.75861182178E-19 4.00102144834E-19
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5.46874785143E-19 5.82145176956E-19 6.19690313463E-19 6.59656903080E-19
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7.02201116099E-19 7.47489194933E-19 7.95698103706E-19 8.47016219745E-19
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9.01644069671E-19 9.59795112959E-19 1.02169657603E-18 1.08759034016E-18
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1.15773388662E-18 1.23240130277E-18 1.31188435313E-18 1.39649361937E-18
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1.48655971397E-18 1.58243457208E-18 1.68449282672E-18 1.79313327264E-18
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1.90878042465E-18 2.03188617641E-18 2.16293156620E-18 2.30242865661E-18
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2.45092253542E-18 2.60899344552E-18 2.77725905229E-18 2.95637685706E-18
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3.14704676635E-18 3.35001382677E-18 3.56607113628E-18 3.79606294328E-18
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4.04088794546E-18 4.30150280155E-18 4.57892586944E-18 4.87424118544E-18
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5.18860270018E-18 5.52323878768E-18 5.87945704527E-18 6.25864940303E-18
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6.66229756279E-18 7.09197878791E-18 7.54937206645E-18 8.03626467187E-18
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8.55455914685E-18 9.10628073744E-18 9.69358530682E-18 1.03187677594E-17
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1.09842710080E-17 1.16926955198E-17 1.24468094778E-17 1.32495595972E-17
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1.41040826398E-17 1.50137176715E-17 1.59820191089E-17 1.70127706090E-17
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1.81099998533E-17 1.92779942866E-17 2.05213178699E-17 2.18448289141E-17
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2.32536990644E-17 2.47534335079E-17 2.63498924858E-17 2.80493141922E-17
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2.98583391499E-17 3.17840361583E-17 3.38339299148E-17 3.60160304183E-17
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3.83388642673E-17 4.08115079787E-17 4.34436234539E-17 4.62454957332E-17
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4.92280731843E-17 5.24030102834E-17 5.57827131557E-17 5.93803880518E-17
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6.32100929517E-17 6.72867924965E-17 7.16264164630E-17 7.62459220096E-17
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8.11633599364E-17 8.63979452191E-17 9.19701320917E-17 9.79016939719E-17
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1.04215808541E-16 1.10937148311E-16 1.18091977031E-16 1.25708252318E-16
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1.33815734895E-16 1.42446104888E-16 1.51633085610E-16 1.61412575342E-16
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1.71822787599E-16 1.82904400456E-16 1.94700715493E-16 2.07257827001E-16
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2.20624802092E-16 2.34853872432E-16 2.50000638333E-16 2.66124286017E-16
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2.83287818884E-16 3.01558303695E-16 3.21007132644E-16 3.41710302317E-16
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3.63748710649E-16 3.87208473038E-16 4.12181258840E-16 4.38764649563E-16
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4.67062520175E-16 4.97185444990E-16 5.29251129740E-16 5.63384871511E-16
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5.99720048341E-16 6.38398640399E-16 6.79571784766E-16 7.23400366010E-16
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7.70055644841E-16 8.19719927311E-16 8.72587277178E-16 9.28864274208E-16
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9.88770821390E-16 1.05254100420E-15 1.12042400530E-15 1.19268507820E-15
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1.26960658376E-15 1.35148909351E-15 1.43865256412E-15 1.53143758762E-15
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1.63020672231E-15 1.73534590940E-15 1.84726598110E-15 1.96640426595E-15
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2.09322629766E-15 2.22822763421E-15 2.37193579419E-15 2.52491231814E-15
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2.68775496270E-15 2.86110003638E-15 3.04562488591E-15 3.24205054297E-15
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3.45114454164E-15 3.67372391746E-15 3.91065840006E-15 4.16287381157E-15
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4.43135568429E-15 4.71715311158E-15 5.02138284727E-15 5.34523366925E-15
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5.68997102467E-15 6.05694197463E-15 6.44758045778E-15 6.86341289341E-15
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7.30606414589E-15 7.77726387381E-15 8.27885328855E-15 8.81279234877E-15
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9.38116741891E-15 9.98619942157E-15 1.06302525157E-14 1.13158433345E-14
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1.20456508191E-14 1.28225266863E-14 1.36495065717E-14 1.45298218912E-14
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1.54669124678E-14 1.64644399723E-14 1.75263022316E-14 1.86566484587E-14
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1.98598954658E-14 2.11407449229E-14 2.25042017294E-14 2.39555935701E-14
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2.55005917333E-14 2.71452332705E-14 2.88959445865E-14 3.07595665498E-14
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3.27433812227E-14 3.48551403161E-14 3.71030954780E-14 3.94960305372E-14
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4.20432958244E-14 4.47548447091E-14 4.76412724907E-14 5.07138577993E-14
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5.39846066660E-14 5.74662994354E-14 6.11725407035E-14 6.51178124771E-14
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6.93175307604E-14 7.37881057915E-14 7.85470061643E-14 8.36128270850E-14
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8.90053630312E-14 9.47456850964E-14 1.00856223323E-13 1.07360854346E-13
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1.14284994687E-13 1.21655700067E-13 1.29501771123E-13 1.37853865944E-13
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1.46744619861E-13 1.56208772968E-13 1.66283305862E-13 1.77007584141E-13
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1.88423512218E-13 2.00575697058E-13 2.13511622472E-13 2.27281834649E-13
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2.41940139666E-13 2.57543813714E-13 2.74153826907E-13 2.91835081503E-13
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3.10656665502E-13 3.30692122593E-13 3.52019739512E-13 3.74722851933E-13
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3.98890170084E-13 4.24616125363E-13 4.52001239310E-13 4.81152516372E-13
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5.12183861997E-13 5.45216527698E-13 5.80379584806E-13 6.17810428791E-13
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6.57655316099E-13 7.00069935607E-13 7.45220016940E-13 7.93281978012E-13
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8.44443614329E-13 8.98904832747E-13 9.56878432545E-13 1.01859093688E-12
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1.08428347784E-12 1.15421273861E-12 1.22865195636E-12 1.30789198984E-12
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1.39224245579E-12 1.48203293867E-12 1.57761427840E-12 1.67935994111E-12
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1.78766747831E-12 1.90296008020E-12 2.02568822908E-12 2.15633145944E-12
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2.29540023151E-12 2.44343792568E-12 2.60102296549E-12 2.76877107757E-12
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4 6 2 i j (l(j))
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7.94793460231E-01 Q_int
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5 6 2 i j (l(j))
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|
1.98654778455E-01 Q_int
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6 6 2 i j (l(j))
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-5.00651674022E-01 Q_int
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</PP_QIJ>
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</PP_NONLOCAL>
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<PP_PSWFC>
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4S 0 1.00 Wavefunction
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3.52668249076E-01 3.57445568424E-01 3.61951080840E-01 3.66179897005E-01
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3.70127630985E-01 3.73790412403E-01 3.77164896154E-01 3.80248269672E-01
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3.83038257758E-01 3.85533125041E-01 3.87731676124E-01 3.89633253526E-01
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3.91237733513E-01 3.92545519942E-01 3.93557536253E-01 3.94275215727E-01
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3.94700490168E-01 3.94835777142E-01 3.94683965912E-01 3.94248402214E-01
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3.93532872004E-01 3.92541584319E-01 3.91279153368E-01 3.89750579981E-01
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3.87961232526E-01 3.85916827412E-01 3.83623409269E-01 3.81087330902E-01
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3.78315233110E-01 3.75314024450E-01 3.72090861013E-01 3.68653126291E-01
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3.65008411175E-01 3.61164494171E-01 3.57129321845E-01 3.52910989574E-01
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3.48517722611E-01 3.43957857523E-01 3.39239824008E-01 3.34372127133E-01
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3.29363329986E-01 3.24222036779E-01 3.18956876779E-01 3.13576491104E-01
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3.08089526133E-01 3.02504746887E-01 2.96830706909E-01 2.91075893945E-01
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2.85248728082E-01 2.79357552828E-01 2.73410622897E-01 2.67416091958E-01
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2.61382000871E-01 2.55316266399E-01 2.49226670393E-01 2.43120849444E-01
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2.37006285009E-01 2.30890293987E-01 2.24780019755E-01 2.18682423664E-01
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2.12604276969E-01 2.06552153220E-01 2.00532421085E-01 1.94551237624E-01
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1.88614541989E-01 1.82728049583E-01 1.76897246631E-01 1.71127385216E-01
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1.65423478730E-01 1.59790297772E-01 1.54232961064E-01 1.48761673646E-01
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1.43380495468E-01 1.38092633356E-01 1.32901095739E-01 1.27808688611E-01
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1.22818012065E-01 1.17931457389E-01 1.13151204743E-01 1.08479221430E-01
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1.03917260757E-01 9.94668614999E-02 9.51293479632E-02 9.09058306473E-02
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8.67972075078E-02 8.28041658082E-02 7.89271845535E-02 7.51665374973E-02
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7.15222967053E-02 6.79943366624E-02 6.45823389035E-02 6.12857971472E-02
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5.81040229117E-02 5.50361515850E-02 5.20811489255E-02 4.92378179629E-02
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4.65048062686E-02 4.38806135654E-02 4.13635996416E-02 3.89519925370E-02
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3.66438969633E-02 3.44373029253E-02 3.23300945044E-02 3.03200587685E-02
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2.84048947719E-02 2.65822226066E-02 2.48495924709E-02 2.32044937176E-02
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2.16443638483E-02 2.01665974192E-02 1.87685548257E-02 1.74475709366E-02
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1.62009635456E-02 1.50260416171E-02 1.39201132974E-02 1.28804936720E-02
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1.19045122474E-02 1.09895201422E-02 1.01328969718E-02 9.33205741879E-03
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8.58445748086E-03 7.88760039351E-03 7.23904222984E-03 6.63639718238E-03
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6.07734253799E-03 5.55962336160E-03 5.08105691027E-03 4.63953680528E-03
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4.23303699691E-03 3.85961556413E-03 3.51741840015E-03 3.20468284452E-03
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2.91974133376E-03 2.65606236517E-03 2.41245193519E-03 2.18774861398E-03
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1.98082559445E-03 1.79059245713E-03 1.61599665644E-03 1.45602473570E-03
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1.30970327947E-03 1.17609961326E-03 1.05432226181E-03 9.43521178106E-04
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8.42887756327E-04 7.51654642593E-04 6.69095357981E-04 5.94523748767E-04
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5.27293279134E-04 4.66796181766E-04 4.12462481763E-04 3.63758909224E-04
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3.20187715592E-04 2.81285408565E-04 2.46621419864E-04 2.15796719679E-04
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1.88442390929E-04 1.64218175826E-04 1.42811006433E-04 1.23933530136E-04
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1.07322640073E-04 9.27380197135E-05 7.99607098776E-05 6.87917056026E-05
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5.90505893599E-05 5.05742062609E-05 4.32153860264E-05 3.68417156704E-05
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3.13343660557E-05 2.65869747311E-05 2.25045867520E-05 1.90026545347E-05
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1.60060971912E-05 1.34484192438E-05 1.12708881278E-05 9.42176945520E-06
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7.85561863123E-06 6.53262709087E-06 5.41802115037E-06 4.48151124559E-06
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3.69678915545E-06 3.04107067908E-06 2.49468114733E-06 2.04068109886E-06
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1.66452943524E-06 1.35378138360E-06 1.09781863636E-06 8.87609101295E-07
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7.15493778446E-07 5.74998378960E-07 4.60667412738E-07 3.67918592528E-07
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2.92915529898E-07 2.32456830407E-07 1.83879829100E-07 1.44977341197E-07
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1.13925934788E-07 8.92243610219E-08 6.96409014695E-08 5.41685111461E-08
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4.19867482300E-08 3.24295874055E-08 2.49583125353E-08 1.91387758843E-08
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1.46223953091E-08 1.11303377676E-08 8.44040736417E-09 6.37621918560E-09
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4.79829671887E-09 3.59678104390E-09 2.68548466918E-09 1.99706224470E-09
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1.47910488211E-09 1.09099486983E-09 8.01383615540E-10 5.86178093256E-10
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4.26940308010E-10 3.09620687654E-10 2.23560211848E-10 1.60707809082E-10
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1.15009382232E-10 8.19330222508E-11 5.81017718711E-11 4.10109139782E-11
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2.88113656940E-11 2.01445190471E-11 1.40169213016E-11 9.70565221963E-12
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6.68723409449E-12 4.58449026578E-12 3.12702236087E-12
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4P 1 0.00 Wavefunction
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2.22390950718E-10 2.28020804438E-10 2.33793178584E-10 2.39711681077E-10
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2.45780011173E-10 2.52001961778E-10 2.58381421811E-10 2.64922378645E-10
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2.71628920589E-10 2.78505239450E-10 2.85555633152E-10 2.92784508421E-10
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3.00196383538E-10 3.07795891167E-10 3.15587781247E-10 3.23576923964E-10
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3.31768312791E-10 3.40167067614E-10 3.48778437928E-10 3.57607806118E-10
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3.66660690829E-10 3.75942750407E-10 3.85459786441E-10 3.95217747390E-10
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4.05222732296E-10 4.15480994601E-10 4.25998946052E-10 4.36783160712E-10
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4.47840379065E-10 4.59177512234E-10 4.70801646295E-10 4.82720046710E-10
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4.94940162868E-10 5.07469632740E-10 5.20316287651E-10 5.33488157179E-10
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5.46993474171E-10 5.60840679891E-10 5.75038429292E-10 5.89595596430E-10
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6.04521280008E-10 6.19824809065E-10 6.35515748804E-10 6.51603906572E-10
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6.68099337994E-10 6.85012353249E-10 7.02353523524E-10 7.20133687614E-10
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7.38363958700E-10 7.57055731295E-10 7.76220688366E-10 7.95870808634E-10
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8.16018374065E-10 8.36675977542E-10 8.57856530740E-10 8.79573272194E-10
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9.01839775575E-10 9.24669958171E-10 9.48078089591E-10 9.72078800678E-10
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9.96687092657E-10 1.02191834651E-09 1.04778833260E-09 1.07431322050E-09
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1.10150958914E-09 1.12939443712E-09 1.15798519339E-09 1.18729972810E-09
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1.21735636379E-09 1.24817388682E-09 1.27977155917E-09 1.31216913040E-09
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1.34538685005E-09 1.37944548027E-09 1.41436630882E-09 1.45017116236E-09
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1.48688242007E-09 1.52452302769E-09 1.56311651183E-09 1.60268699467E-09
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1.64325920904E-09 1.68485851392E-09 1.72751091020E-09 1.77124305704E-09
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1.81608228843E-09 1.86205663038E-09 1.90919481832E-09 1.95752631517E-09
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2.00708132969E-09 2.05789083536E-09 2.10998658979E-09 2.16340115452E-09
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2.21816791538E-09 2.27432110339E-09 2.33189581612E-09 2.39092803963E-09
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2.45145467099E-09 2.51351354132E-09 2.57714343941E-09 2.64238413604E-09
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2.70927640876E-09 2.77786206741E-09 2.84818398027E-09 2.92028610082E-09
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2.99421349524E-09 3.07001237054E-09 3.14773010350E-09 3.22741527022E-09
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3.30911767652E-09 3.39288838908E-09 3.47877976731E-09 3.56684549612E-09
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3.65714061945E-09 3.74972157470E-09 3.84464622797E-09 3.94197391026E-09
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4.04176545454E-09 4.14408323378E-09 4.24899119990E-09 4.35655492381E-09
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4.46684163634E-09 4.57992027026E-09 4.69586150340E-09 4.81473780281E-09
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4.93662347004E-09 5.06159468759E-09 5.18972956655E-09 5.32110819538E-09
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5.45581269000E-09 5.59392724511E-09 5.73553818678E-09 5.88073402648E-09
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6.02960551631E-09 6.18224570581E-09 6.33875000006E-09 6.49921621933E-09
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6.66374466023E-09 6.83243815840E-09 7.00540215274E-09 7.18274475139E-09
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7.36457679924E-09 7.55101194723E-09 7.74216672340E-09 7.93816060569E-09
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8.13911609666E-09 8.34515880003E-09 8.55641749918E-09 8.77302423768E-09
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8.99511440178E-09 9.22282680505E-09 9.45630377516E-09 9.69569124280E-09
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9.94113883292E-09 1.01927999583E-08 1.04508319152E-08 1.07153959821E-08
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1.09866575201E-08 1.12647860764E-08 1.15499554906E-08 1.18423440027E-08
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1.21421343650E-08 1.24495139564E-08 1.27646748989E-08 1.30878141785E-08
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1.34191337677E-08 1.37588407520E-08 1.41071474593E-08 1.44642715927E-08
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1.48304363663E-08 1.52058706451E-08 1.55908090875E-08 1.59854922928E-08
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1.63901669506E-08 1.68050859959E-08 1.72305087665E-08 1.76667011654E-08
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1.81139358271E-08 1.85724922878E-08 1.90426571602E-08 1.95247243125E-08
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2.00189950524E-08 2.05257783152E-08 2.10453908569E-08 2.15781574522E-08
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2.21244110975E-08 2.26844932191E-08 2.32587538864E-08 2.38475520312E-08
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2.44512556713E-08 2.50702421410E-08 2.57048983271E-08 2.63556209103E-08
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2.70228166132E-08 2.77069024550E-08 2.84083060113E-08 2.91274656822E-08
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2.98648309659E-08 3.06208627395E-08 3.13960335475E-08 3.21908278968E-08
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3.30057425595E-08 3.38412868839E-08 3.46979831122E-08 3.55763667073E-08
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3.64769866875E-08 3.74004059694E-08 3.83472017201E-08 3.93179657175E-08
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4.03133047207E-08 4.13338408488E-08 4.23802119699E-08 4.34530720999E-08
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4.45530918112E-08 4.56809586516E-08 4.68373775746E-08 4.80230713793E-08
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4.92387811629E-08 5.04852667832E-08 5.17633073342E-08 5.30737016326E-08
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5.44172687173E-08 5.57948483610E-08 5.72073015958E-08 5.86555112505E-08
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6.01403825031E-08 6.16628434461E-08 6.32238456667E-08 6.48243648420E-08
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6.64654013481E-08 6.81479808858E-08 6.98731551217E-08 7.16420023456E-08
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7.34556281439E-08 7.53151660915E-08 7.72217784596E-08 7.91766569424E-08
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8.11810234021E-08 8.32361306325E-08 8.53432631418E-08 8.75037379558E-08
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8.97189054410E-08 9.19901501485E-08 9.43188916793E-08 9.67065855721E-08
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9.91547242123E-08 1.01664837766E-07 1.04238495134E-07 1.06877304935E-07
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1.09582916511E-07 1.12357020956E-07 1.15201352174E-07 1.18117687964E-07
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1.21107851129E-07 1.24173710617E-07 1.27317182690E-07 1.30540232117E-07
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1.33844873409E-07 1.37233172073E-07 1.40707245902E-07 1.44269266306E-07
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1.47921459660E-07 1.51666108704E-07 1.55505553962E-07 1.59442195210E-07
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1.63478492976E-07 1.67616970074E-07 1.71860213185E-07 1.76210874472E-07
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1.80671673236E-07 1.85245397620E-07 1.89934906346E-07 1.94743130508E-07
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1.99673075399E-07 2.04727822392E-07 2.09910530864E-07 2.15224440172E-07
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2.20672871680E-07 2.26259230830E-07 2.31987009274E-07 2.37859787056E-07
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2.43881234847E-07 2.50055116244E-07 2.56385290117E-07 2.62875713027E-07
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2.69530441692E-07 2.76353635529E-07 2.83349559249E-07 2.90522585524E-07
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2.97877197724E-07 3.05417992712E-07 3.13149683723E-07 3.21077103306E-07
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3.29205206348E-07 3.37539073169E-07 3.46083912697E-07 3.54845065724E-07
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3.63828008245E-07 3.73038354881E-07 3.82481862386E-07 3.92164433246E-07
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4.02092119371E-07 4.12271125874E-07 4.22707814950E-07 4.33408709855E-07
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4.44380498979E-07 4.55630040031E-07 4.67164364323E-07 4.78990681164E-07
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4.91116382366E-07 5.03549046868E-07 5.16296445467E-07 5.29366545680E-07
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5.42767516720E-07 5.56507734605E-07 5.70595787391E-07 5.85040480543E-07
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5.99850842434E-07 6.15036129991E-07 6.30605834481E-07 6.46569687442E-07
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6.62937666765E-07 6.79720002932E-07 6.96927185409E-07 7.14569969205E-07
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7.32659381588E-07 7.51206728985E-07 7.70223604043E-07 7.89721892875E-07
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8.09713782495E-07 8.30211768426E-07 8.51228662517E-07 8.72777600950E-07
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8.94872052447E-07 9.17525826689E-07 9.40753082950E-07 9.64568338946E-07
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9.88986479906E-07 1.01402276788E-06 1.03969285127E-06 1.06601277462E-06
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1.09299898865E-06 1.12066836051E-06 1.14903818436E-06 1.17812619214E-06
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1.20795056468E-06 1.23852994306E-06 1.26988344026E-06 1.30203065309E-06
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1.33499167447E-06 1.36878710594E-06 1.40343807060E-06 1.43896622625E-06
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1.47539377897E-06 1.51274349697E-06 1.55103872485E-06 1.59030339817E-06
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1.63056205840E-06 1.67183986830E-06 1.71416262758E-06 1.75755678911E-06
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1.80204947537E-06 1.84766849547E-06 1.89444236248E-06 1.94240031128E-06
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1.99157231683E-06 2.04198911289E-06 2.09368221123E-06 2.14668392136E-06
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2.20102737065E-06 2.25674652512E-06 2.31387621062E-06 2.37245213460E-06
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2.43251090843E-06 2.49409007028E-06 2.55722810861E-06 2.62196448617E-06
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2.68833966471E-06 2.75639513027E-06 2.82617341906E-06 2.89771814410E-06
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2.97107402244E-06 3.04628690314E-06 3.12340379588E-06 3.20247290041E-06
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3.28354363659E-06 3.36666667534E-06 3.45189397030E-06 3.53927879026E-06
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3.62887575251E-06 3.72074085691E-06 3.81493152097E-06 3.91150661565E-06
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4.01052650220E-06 4.11205306991E-06 4.21614977470E-06 4.32288167888E-06
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4.43231549176E-06 4.54451961132E-06 4.65956416701E-06 4.77752106355E-06
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4.89846402587E-06 5.02246864519E-06 5.14961242626E-06 5.27997483577E-06
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5.41363735209E-06 5.55068351609E-06 5.69119898344E-06 5.83527157808E-06
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5.98299134714E-06 6.13445061717E-06 6.28974405192E-06 6.44896871141E-06
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6.61222411266E-06 6.77961229182E-06 6.95123786799E-06 7.12720810857E-06
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7.30763299630E-06 7.49262529800E-06 7.68230063504E-06 7.87677755558E-06
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8.07617760866E-06 8.28062542018E-06 8.49024877076E-06 8.70517867560E-06
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8.92554946633E-06 9.15149887499E-06 9.38316812010E-06 9.62070199487E-06
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9.86424895771E-06 1.01139612250E-05 1.03699948662E-05 1.06325099014E-05
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1.09016704013E-05 1.11776445896E-05 1.14606049486E-05 1.17507283261E-05
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1.20481960470E-05 1.23531940255E-05 1.26659128824E-05 1.29865480631E-05
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1.33152999605E-05 1.36523740400E-05 1.39979809678E-05 1.43523367424E-05
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1.47156628300E-05 1.50881863026E-05 1.54701399798E-05 1.58617625743E-05
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1.62632988415E-05 1.66749997316E-05 1.70971225471E-05 1.75299311032E-05
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1.79736958930E-05 1.84286942559E-05 1.88952105513E-05 1.93735363364E-05
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1.98639705480E-05 2.03668196892E-05 2.08823980214E-05 2.14110277602E-05
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2.19530392767E-05 2.25087713043E-05 2.30785711497E-05 2.36627949105E-05
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4.68834573699E-13 3.16510812914E-13 2.12576466913E-13 1.42027122595E-13
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9.43904955167E-14 6.23960591225E-14 4.10231167888E-14 2.68233524008E-14
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1.74413583623E-14 1.12771657881E-14 7.25005352846E-15 4.63417938385E-15
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2.94485047215E-15 1.86028908023E-15 1.16813223292E-15 7.29063161139E-16
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4.52237589197E-16 2.78780813119E-16 1.70773218991E-16 1.03944813195E-16
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6.28603992538E-17 3.77665524270E-17 2.25401934245E-17 1.33626247512E-17
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7.86815731894E-18 4.60112735243E-18 2.67194671349E-18 1.54072645639E-18
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8.82102201676E-19 5.01382089392E-19 2.82901795173E-19 1.58445352524E-19
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8.80764200901E-20 4.85886769638E-20 2.65989302273E-20 1.44479033508E-20
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7.78600002294E-21 4.16245649376E-21 2.20732876599E-21
|
|
5P 1 0.00 Wavefunction
|
|
7.77199212920E-11 7.96874104662E-11 8.17047068661E-11 8.37730713676E-11
|
|
8.58937967656E-11 8.80682085828E-11 9.02976658971E-11 9.25835621920E-11
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9.49273262271E-11 9.73304229312E-11 9.97943543180E-11 1.02320660425E-10
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1.04910920275E-10 1.07566752866E-10 1.10289818179E-10 1.13081818218E-10
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1.15944498075E-10 1.18879647017E-10 1.21889099608E-10 1.24974736855E-10
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1.28138487380E-10 1.31382328631E-10 1.34708288115E-10 1.38118444663E-10
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1.41614929736E-10 1.45199928749E-10 1.48875682444E-10 1.52644488288E-10
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1.56508701905E-10 1.60470738556E-10 1.64533074642E-10 1.68698249255E-10
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1.72968865766E-10 1.77347593448E-10 1.81837169150E-10 1.86440399001E-10
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1.91160160170E-10 1.95999402663E-10 2.00961151162E-10 2.06048506922E-10
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2.11264649706E-10 2.16612839774E-10 2.22096419918E-10 2.27718817553E-10
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2.33483546862E-10 2.39394210989E-10 2.45454504290E-10 2.51668214646E-10
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2.58039225828E-10 2.64571519926E-10 2.71269179837E-10 2.78136391815E-10
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2.85177448091E-10 2.92396749556E-10 2.99798808507E-10 3.07388251472E-10
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3.15169822101E-10 3.23148384127E-10 3.31328924412E-10 3.39716556061E-10
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3.48316521615E-10 3.57134196333E-10 3.66175091549E-10 3.75444858116E-10
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3.84949289941E-10 3.94694327603E-10 4.04686062067E-10 4.14930738493E-10
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|
4.25434760136E-10 4.36204692353E-10 4.47247266702E-10 4.58569385150E-10
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|
4.70178124391E-10 4.82080740264E-10 4.94284672291E-10 5.06797548328E-10
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5.19627189329E-10 5.32781614238E-10 5.46269044997E-10 5.60097911691E-10
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|
5.74276857811E-10 5.88814745659E-10 6.03720661890E-10 6.19003923185E-10
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|
6.34674082081E-10 6.50740932936E-10 6.67214518056E-10 6.84105133967E-10
|
|
7.01423337854E-10 7.19179954158E-10 7.37386081342E-10 7.56053098828E-10
|
|
7.75192674109E-10 7.94816770044E-10 8.14937652330E-10 8.35567897174E-10
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8.56720399151E-10 8.78408379262E-10 9.00645393200E-10 9.23445339824E-10
|
|
9.46822469842E-10 9.70791394721E-10 9.95367095818E-10 1.02056493375E-09
|
|
1.04640065798E-09 1.07289041668E-09 1.10005076680E-09 1.12789868447E-09
|
|
1.15645157552E-09 1.18572728644E-09 1.21574411551E-09 1.24652082422E-09
|
|
1.27807664901E-09 1.31043131331E-09 1.34360503982E-09 1.37761856322E-09
|
|
1.41249314305E-09 1.44825057707E-09 1.48491321483E-09 1.52250397168E-09
|
|
1.56104634306E-09 1.60056441921E-09 1.64108290021E-09 1.68262711143E-09
|
|
1.72522301936E-09 1.76889724781E-09 1.81367709462E-09 1.85959054863E-09
|
|
1.90666630725E-09 1.95493379436E-09 2.00442317872E-09 2.05516539278E-09
|
|
2.10719215210E-09 2.16053597509E-09 2.21523020336E-09 2.27130902260E-09
|
|
2.32880748389E-09 2.38776152564E-09 2.44820799604E-09 2.51018467611E-09
|
|
2.57373030327E-09 2.63888459563E-09 2.70568827672E-09 2.77418310103E-09
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2.84441188004E-09 2.91641850903E-09 2.99024799448E-09 3.06594648222E-09
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3.14356128627E-09 3.22314091840E-09 3.30473511847E-09 3.38839488552E-09
|
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3.47417250961E-09 3.56212160455E-09 3.65229714138E-09 3.74475548275E-09
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3.83955441813E-09 3.93675319993E-09 4.03641258055E-09 4.13859485034E-09
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4.24336387655E-09 4.35078514322E-09 4.46092579214E-09 4.57385466479E-09
|
|
4.68964234539E-09 4.80836120500E-09 4.93008544676E-09 5.05489115230E-09
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5.18285632921E-09 5.31406095992E-09 5.44858705156E-09 5.58651868732E-09
|
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5.72794207895E-09 5.87294562067E-09 6.02161994440E-09 6.17405797643E-09
|
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6.33035499548E-09 6.49060869226E-09 6.65491923054E-09 6.82338930975E-09
|
|
6.99612422915E-09 7.17323195368E-09 7.35482318141E-09 7.54101141278E-09
|
|
7.73191302146E-09 7.92764732716E-09 8.12833667018E-09 8.33410648787E-09
|
|
8.54508539304E-09 8.76140525438E-09 8.98320127880E-09 9.21061209602E-09
|
|
9.44377984520E-09 9.68285026373E-09 9.92797277838E-09 1.01793005987E-08
|
|
1.04369908127E-08 1.07012044851E-08 1.09721067581E-08 1.12498669544E-08
|
|
1.15346586830E-08 1.18266599482E-08 1.21260532600E-08 1.24330257491E-08
|
|
1.27477692832E-08 1.30704805872E-08 1.34013613662E-08 1.37406184313E-08
|
|
1.40884638293E-08 1.44451149747E-08 1.48107947861E-08 1.51857318252E-08
|
|
1.55701604399E-08 1.59643209104E-08 1.63684595997E-08 1.67828291078E-08
|
|
1.72076884289E-08 1.76433031139E-08 1.80899454360E-08 1.85478945612E-08
|
|
1.90174367224E-08 1.94988653988E-08 1.99924814988E-08 2.04985935484E-08
|
|
2.10175178840E-08 2.15495788502E-08 2.20951090022E-08 2.26544493140E-08
|
|
2.32279493914E-08 2.38159676905E-08 2.44188717417E-08 2.50370383794E-08
|
|
2.56708539779E-08 2.63207146923E-08 2.69870267065E-08 2.76702064871E-08
|
|
2.83706810434E-08 2.90888881947E-08 2.98252768436E-08 3.05803072567E-08
|
|
3.13544513524E-08 3.21481929957E-08 3.29620283007E-08 3.37964659406E-08
|
|
3.46520274659E-08 3.55292476301E-08 3.64286747240E-08 3.73508709184E-08
|
|
3.82964126156E-08 3.92658908097E-08 4.02599114556E-08 4.12790958482E-08
|
|
4.23240810105E-08 4.33955200917E-08 4.44940827758E-08 4.56204556995E-08
|
|
4.67753428821E-08 4.79594661652E-08 4.91735656637E-08 5.04184002287E-08
|
|
5.16947479218E-08 5.30034065010E-08 5.43451939199E-08 5.57209488385E-08
|
|
5.71315311476E-08 5.85778225063E-08 6.00607268928E-08 6.15811711698E-08
|
|
6.31401056634E-08 6.47385047575E-08 6.63773675023E-08 6.80577182393E-08
|
|
6.97806072413E-08 7.15471113688E-08 7.33583347429E-08 7.52154094359E-08
|
|
7.71194961784E-08 7.90717850851E-08 8.10734963986E-08 8.31258812519E-08
|
|
8.52302224504E-08 8.73878352743E-08 8.96000682996E-08 9.18683042420E-08
|
|
9.41939608207E-08 9.65784916444E-08 9.90233871201E-08 1.01530175385E-07
|
|
1.04100423259E-07 1.06735737230E-07 1.09437764452E-07 1.12208193775E-07
|
|
1.15048756806E-07 1.17961228985E-07 1.20947430699E-07 1.24009228418E-07
|
|
1.27148535859E-07 1.30367315190E-07 1.33667578247E-07 1.37051387797E-07
|
|
1.40520858827E-07 1.44078159864E-07 1.47725514332E-07 1.51465201940E-07
|
|
1.55299560109E-07 1.59230985431E-07 1.63261935169E-07 1.67394928791E-07
|
|
1.71632549545E-07 1.75977446074E-07 1.80432334072E-07 1.84999997980E-07
|
|
1.89683292730E-07 1.94485145522E-07 1.99408557663E-07 2.04456606433E-07
|
|
2.09632447018E-07 2.14939314474E-07 2.20380525756E-07 2.25959481784E-07
|
|
2.31679669575E-07 2.37544664418E-07 2.43558132112E-07 2.49723831254E-07
|
|
2.56045615591E-07 2.62527436427E-07 2.69173345094E-07 2.75987495482E-07
|
|
2.82974146638E-07 2.90137665425E-07 2.97482529253E-07 3.05013328880E-07
|
|
3.12734771276E-07 3.20651682569E-07 3.28769011060E-07 3.37091830316E-07
|
|
3.45625342340E-07 3.54374880824E-07 3.63345914483E-07 3.72544050470E-07
|
|
3.81975037885E-07 3.91644771363E-07 4.01559294765E-07 4.11724804948E-07
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|
4.22147655643E-07 4.32834361426E-07 4.43791601787E-07 4.55026225308E-07
|
|
4.66545253941E-07 4.78355887398E-07 4.90465507650E-07 5.02881683542E-07
|
|
5.15612175525E-07 5.28664940500E-07 5.42048136799E-07 5.55770129281E-07
|
|
5.69839494557E-07 5.84265026356E-07 5.99055741016E-07 6.14220883124E-07
|
|
6.29769931291E-07 6.45712604074E-07 6.62058866058E-07 6.78818934074E-07
|
|
6.96003283593E-07 7.13622655268E-07 7.31688061649E-07 7.50210794065E-07
|
|
7.69202429683E-07 7.88674838740E-07 8.08640191967E-07 8.29110968191E-07
|
|
8.50099962136E-07 8.71620292423E-07 8.93685409761E-07 9.16309105363E-07
|
|
9.39505519559E-07 9.63289150637E-07 9.87674863900E-07 1.01267790096E-06
|
|
1.03831388928E-06 1.06459885189E-06 1.09154921746E-06 1.11918183055E-06
|
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1.14751396211E-06 1.17656332032E-06 1.20634806160E-06 1.23688680203E-06
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1.26819862890E-06 1.30030311273E-06 1.33322031941E-06 1.36697082283E-06
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1.40157571767E-06 1.43705663259E-06 1.47343574381E-06 1.51073578890E-06
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1.54898008099E-06 1.58819252342E-06 1.62839762458E-06 1.66962051329E-06
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1.71188695448E-06 1.75522336529E-06 1.79965683161E-06 1.84521512497E-06
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1.89192671989E-06 1.93982081174E-06 1.98892733491E-06 2.03927698156E-06
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2.09090122079E-06 2.14383231831E-06 2.19810335659E-06 2.25374825555E-06
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2.31080179377E-06 2.36929963019E-06 2.42927832642E-06 2.49077536958E-06
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2.55382919573E-06 2.61847921388E-06 2.68476583065E-06 2.75273047547E-06
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2.82241562650E-06 2.89386483719E-06 2.96712276348E-06 3.04223519167E-06
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3.11924906712E-06 3.19821252349E-06 3.27917491289E-06 3.36218683668E-06
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3.44730017711E-06 3.53456812974E-06 3.62404523666E-06 3.71578742061E-06
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3.80985201989E-06 3.90629782419E-06 4.00518511137E-06 4.10657568508E-06
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4.21053291339E-06 4.31712176840E-06 4.42640886681E-06 4.53846251160E-06
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4.65335273463E-06 4.77115134047E-06 4.89193195124E-06 5.01577005259E-06
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5.14274304090E-06 5.27293027164E-06 5.40641310890E-06 5.54327497629E-06
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5.68360140903E-06 5.82748010742E-06 5.97500099159E-06 6.12625625772E-06
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6.28134043563E-06 6.44035044784E-06 6.60338567011E-06 6.77054799357E-06
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6.94194188831E-06 7.11767446873E-06 7.29785556037E-06 7.48259776860E-06
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7.67201654892E-06 7.86623027910E-06 8.06536033315E-06 8.26953115710E-06
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8.47887034680E-06 8.69350872756E-06 8.91358043595E-06 9.13922300350E-06
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9.37057744272E-06 9.60778833508E-06 9.85100392138E-06 1.01003761943E-05
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1.03560609935E-05 1.06182181027E-05 1.08870113496E-05 1.11626087083E-05
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1.14451824041E-05 1.17349090210E-05 1.20319696123E-05 1.23365498132E-05
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1.26488399572E-05 1.29690351948E-05 1.32973356149E-05 1.36339463708E-05
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1.39790778073E-05 1.43329455924E-05 1.46957708525E-05 1.50677803094E-05
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1.54492064228E-05 1.58402875353E-05 1.62412680206E-05 1.66523984368E-05
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1.70739356826E-05 1.75061431575E-05 1.79492909265E-05 1.84036558886E-05
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1.88695219495E-05 1.93471801993E-05 1.98369290937E-05 2.03390746404E-05
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2.08539305906E-05 2.13818186341E-05 2.19230686007E-05 2.24780186656E-05
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2.30470155609E-05 2.36304147915E-05 2.42285808575E-05 2.48418874813E-05
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2.54707178408E-05 2.61154648087E-05 2.67765311976E-05 2.74543300112E-05
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2.81492847020E-05 2.88618294357E-05 2.95924093619E-05 3.03414808917E-05
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3.11095119825E-05 3.18969824300E-05 3.27043841674E-05 3.35322215721E-05
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3.43810117805E-05 3.52512850102E-05 3.61435848909E-05 3.70584688033E-05
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3.79965082266E-05 3.89582890950E-05 3.99444121627E-05 4.09554933785E-05
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4.19921642701E-05 4.30550723372E-05 4.41448814555E-05 4.52622722903E-05
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4.64079427207E-05 4.75826082744E-05 4.87870025737E-05 5.00218777925E-05
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5.12880051248E-05 5.25861752653E-05 5.39171989019E-05 5.52819072205E-05
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5.66811524226E-05 5.81158082564E-05 5.95867705604E-05 6.10949578212E-05
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6.26413117457E-05 6.42267978468E-05 6.58524060447E-05 6.75191512829E-05
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6.92280741597E-05 7.09802415758E-05 7.27767473978E-05 7.46187131391E-05
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7.65072886572E-05 7.84436528688E-05 8.04290144831E-05 8.24646127531E-05
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8.45517182461E-05 8.66916336336E-05 8.88856945009E-05 9.11352701768E-05
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9.34417645846E-05 9.58066171144E-05 9.82313035168E-05 1.00717336820E-04
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1.03266268268E-04 1.05879688286E-04 1.08559227465E-04 1.11306557576E-04
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1.14123392605E-04 1.17011489817E-04 1.19972650851E-04 1.23008722827E-04
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1.26121599502E-04 1.29313222436E-04 1.32585582201E-04 1.35940719609E-04
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1.39380726982E-04 1.42907749444E-04 1.46523986249E-04 1.50231692147E-04
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1.54033178773E-04 1.57930816084E-04 1.61927033819E-04 1.66024323007E-04
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1.70225237503E-04 1.74532395569E-04 1.78948481490E-04 1.83476247235E-04
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1.88118514154E-04 1.92878174721E-04 1.97758194319E-04 2.02761613068E-04
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2.07891547705E-04 2.13151193497E-04 2.18543826222E-04 2.24072804176E-04
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2.29741570249E-04 2.35553654041E-04 2.41512674036E-04 2.47622339828E-04
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2.53886454401E-04 2.60308916468E-04 2.66893722864E-04 2.73644971007E-04
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2.80566861403E-04 2.87663700235E-04 2.94939901996E-04 3.02399992197E-04
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3.10048610141E-04 3.17890511766E-04 3.25930572550E-04 3.34173790500E-04
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3.42625289204E-04 3.51290320962E-04 3.60174269997E-04 3.69282655738E-04
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3.78621136187E-04 3.88195511369E-04 3.98011726866E-04 4.08075877435E-04
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4.18394210719E-04 4.28973131039E-04 4.39819203295E-04 4.50939156940E-04
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4.62339890073E-04 4.74028473613E-04 4.86012155583E-04 4.98298365502E-04
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5.10894718869E-04 5.23809021773E-04 5.37049275596E-04 5.50623681848E-04
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5.64540647101E-04 5.78808788054E-04 5.93436936716E-04 6.08434145708E-04
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6.23809693699E-04 6.39573090968E-04 6.55734085100E-04 6.72302666820E-04
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6.89289075957E-04 7.06703807562E-04 7.24557618160E-04 7.42861532157E-04
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7.61626848395E-04 7.80865146861E-04 8.00588295557E-04 8.20808457529E-04
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8.41538098057E-04 8.62789992021E-04 8.84577231435E-04 9.06913233150E-04
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9.29811746748E-04 9.53286862607E-04 9.77353020164E-04 1.00202501635E-03
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3D 2 10.00 Wavefunction
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1.51688768077E-14 1.57485098838E-14 1.63502918975E-14 1.69750692037E-14
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1.76237204987E-14 1.82971580550E-14 1.89963290053E-14 1.97222166740E-14
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3.73094166010E-14 3.87350839202E-14 4.02152288348E-14 4.17519330427E-14
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5.03624446135E-14 5.22868942013E-14 5.42848808510E-14 5.63592145609E-14
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5.85128127044E-14 6.07487041339E-14 6.30700334402E-14 6.54800653751E-14
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6.79821894433E-14 7.05799246692E-14 7.32769245458E-14 7.60769821739E-14
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7.89840355959E-14 8.20021733347E-14 8.51356401439E-14 8.83888429777E-14
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9.17663571886E-14 9.52729329626E-14 9.89135019997E-14 1.02693184450E-13
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1.06617296115E-13 1.10691355924E-13 1.14921093694E-13 1.19312458191E-13
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6.44997053742E-13 6.69643679196E-13 6.95232101423E-13 7.21798308360E-13
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7.49379663110E-13 7.78014956501E-13 8.07744461630E-13 8.38609990514E-13
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8.70654952888E-13 9.03924417261E-13 9.38465174298E-13 9.74325802630E-13
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1.01155673718E-12 1.05021034007E-12 1.09034097431E-12 1.13200508021E-12
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1.17526125480E-12 1.22017033418E-12 1.26679547915E-12 1.31520226400E-12
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1.36545876876E-12 1.41763567491E-12 1.47180636481E-12 1.52804702494E-12
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1.58643675298E-12 1.64705766910E-12 1.70999503147E-12 1.77533735611E-12
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1.84317654143E-12 1.91360799746E-12 1.98673078005E-12 2.06264773014E-12
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</PP_RHOATOM>
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<PP_GIPAW_RECONSTRUCTION_DATA>
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<PP_GIPAW_FORMAT_VERSION>
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1
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<PP_GIPAW_CORE_ORBITALS>
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5
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1 0 N L 1S eig: -653.90824315
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</PP_GIPAW_CORE_ORBITAL>
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<PP_GIPAW_CORE_ORBITAL>
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2 0 N L 2S eig: -79.94743026
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</PP_GIPAW_CORE_ORBITAL>
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<PP_GIPAW_CORE_ORBITAL>
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</PP_GIPAW_CORE_ORBITAL>
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<PP_GIPAW_CORE_ORBITAL>
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3 0 N L 3S eig: -9.01942089
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</PP_GIPAW_CORE_ORBITAL>
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<PP_GIPAW_CORE_ORBITAL>
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3 1 N L 3P eig: -5.89061256
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</PP_GIPAW_VLOCAL_PS>
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</PP_GIPAW_LOCAL_DATA>
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<PP_GIPAW_ORBITALS>
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7
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<PP_GIPAW_AE_ORBITAL>
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4S 0
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</PP_GIPAW_PS_ORBITAL>
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<PP_GIPAW_AE_ORBITAL>
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|
4P 1
|
|
5.01707003402E-07 5.12172606939E-07 5.22856522870E-07 5.33763305190E-07
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5.44905572716E-07 5.56305080688E-07 5.67962827466E-07 5.79885147708E-07
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6.43665654002E-07 6.57297447441E-07 6.71235749485E-07 6.85487107465E-07
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7.00058216978E-07 7.14955925104E-07 7.30187233699E-07 7.45759302760E-07
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7.61679453872E-07 7.77955173737E-07 7.94594117764E-07 8.11604113237E-07
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2.20 2.40
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</PP_GIPAW_PS_ORBITAL>
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<PP_GIPAW_AE_ORBITAL>
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5P 1
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4.89923505480E-07 5.00143305356E-07 5.10576290166E-07 5.21226906944E-07
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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
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</PP_GIPAW_AE_ORBITAL>
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<PP_GIPAW_PS_ORBITAL>
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|
2.20 2.40
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8.56207493558E-10 8.77884820053E-10 9.00110881730E-10 9.22899570245E-10
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</PP_GIPAW_PS_ORBITAL>
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<PP_GIPAW_AE_ORBITAL>
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3D 2
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1.40 2.30
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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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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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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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0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
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|
</PP_GIPAW_PS_ORBITAL>
|
|
<PP_GIPAW_AE_ORBITAL>
|
|
4D 2
|
|
3.27915839489E-11 3.38710174820E-11 3.49859838139E-11 3.61376526133E-11
|
|
3.73278890370E-11 3.85593522958E-11 3.98330440435E-11 4.11504379355E-11
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|
4.25129853879E-11 4.39221878476E-11 4.53795983919E-11 4.68868234764E-11
|
|
4.84455247245E-11 5.00574207801E-11 5.17242892255E-11 5.34479685649E-11
|
|
5.52303602768E-11 5.70734309372E-11 5.89792144157E-11 6.09498141486E-11
|
|
6.29874054889E-11 6.50942381406E-11 6.72726386702E-11 6.95250130062E-11
|
|
7.18538490767E-11 7.42617201366E-11 7.67512874995E-11 7.93253027537E-11
|
|
8.19866124901E-11 8.47381594610E-11 8.75829846130E-11 9.05242354612E-11
|
|
9.35651682921E-11 9.67091479990E-11 9.99596534132E-11 1.03320283550E-10
|
|
1.06794758852E-10 1.10386927195E-10 1.14100768509E-10 1.17940398465E-10
|
|
1.21910074557E-10 1.26014196123E-10 1.30257309746E-10 1.34644123069E-10
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|
1.39179504333E-10 1.43868483188E-10 1.48716263319E-10 1.53728228521E-10
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|
1.58909945105E-10 1.64267165496E-10 1.69805841482E-10 1.75532126163E-10
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|
1.81452384142E-10 1.87573198967E-10 1.93901377661E-10 2.00443957316E-10
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2.07208211309E-10 2.14201672934E-10 2.21432132304E-10 2.28907638005E-10
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2.36636513043E-10 2.44627367456E-10 2.52889106571E-10 2.61430936829E-10
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2.70262383885E-10 2.79393299853E-10 2.88833870621E-10 2.98594626958E-10
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3.08686465286E-10 3.19120666061E-10 3.29908881765E-10 3.41063155398E-10
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3.52595955325E-10 3.64520170172E-10 3.76849129093E-10 3.89596632625E-10
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|
4.02776947586E-10 4.16404823228E-10 4.30495521397E-10 4.45064824077E-10
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4.60129051453E-10 4.75705087757E-10 4.91810394681E-10 5.08463028096E-10
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5.25681667951E-10 5.43485642468E-10 5.61894940156E-10 5.80930231827E-10
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6.00612902598E-10 6.20965066712E-10 6.42009596619E-10 6.63770165479E-10
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6.86271264563E-10 7.09538217253E-10 7.33597202983E-10 7.58475310416E-10
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7.84200569963E-10 8.10801956106E-10 8.38309450447E-10 8.66754109337E-10
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8.96168042516E-10 9.26584424723E-10 9.58037593843E-10 9.90563082037E-10
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|
1.02419763969E-09 1.05897928054E-09 1.09494734425E-09 1.13214253897E-09
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1.17060693779E-09 1.21038409349E-09 1.25151908010E-09 1.29405850193E-09
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|
1.33805060352E-09 1.38354529164E-09 1.43059415347E-09 1.47925056800E-09
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1.52956981886E-09 1.58160908252E-09 1.63542749600E-09 1.69108624956E-09
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1.74864865256E-09 1.80818024219E-09 1.86974883238E-09 1.93342456809E-09
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1.99927998859E-09 2.06739015129E-09 2.13783275696E-09 2.21068825437E-09
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2.28603987584E-09 2.36397366726E-09 2.44457867981E-09 2.52794709468E-09
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2.61417429614E-09 2.70335896850E-09 2.79560324108E-09 2.89101283989E-09
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2.98969715646E-09 3.09176936886E-09 3.19734659310E-09 3.30655003294E-09
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3.41950519644E-09 3.53634196390E-09 3.65719470310E-09 3.78220243462E-09
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3.91150906268E-09 4.04526358521E-09 4.18362018924E-09 4.32673840010E-09
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4.47478330618E-09 4.62792582556E-09 4.78634284214E-09 4.95021743386E-09
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5.11973915530E-09 5.29510417259E-09 5.47651547044E-09 5.66418319037E-09
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5.85832492800E-09 6.05916587778E-09 6.26693909583E-09 6.48188586330E-09
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6.70425592865E-09 6.93430782451E-09 7.17230917707E-09 7.41853702976E-09
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7.67327817749E-09 7.93682951923E-09 8.20949843801E-09 8.49160313801E-09
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8.78347297454E-09 9.08544897504E-09 9.39788424744E-09 9.72114427582E-09
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1.00556074308E-08 1.04016654799E-08 1.07597240502E-08 1.11302031424E-08
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1.15135375620E-08 1.19101774788E-08 1.23205890936E-08 1.27452550659E-08
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1.31846751106E-08 1.36393666804E-08 1.41098655580E-08 1.45967265269E-08
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1.51005240503E-08 1.56218529773E-08 1.61613292748E-08 1.67195907851E-08
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1.72972980122E-08 1.78951349355E-08 1.85138098538E-08 1.91540562598E-08
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1.98166337460E-08 2.05023289444E-08 2.12119564991E-08 2.19463600757E-08
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2.27064134062E-08 2.34930213729E-08 2.43071211319E-08 2.51496832721E-08
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2.60217130007E-08 2.69242514214E-08 2.78583768700E-08 2.88252061861E-08
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2.98258961608E-08 3.08616450019E-08 3.19336937339E-08 3.30433277637E-08
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3.41918785407E-08 3.53807251513E-08 3.66112960997E-08 3.78850711511E-08
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3.92035830889E-08 4.05684196890E-08 4.19812256973E-08 4.34437048983E-08
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4.49576222574E-08 4.65248061401E-08 4.81471506145E-08 4.98266178366E-08
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5.15652405237E-08 5.33651245184E-08 5.52284514467E-08 5.71574814733E-08
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5.91545561582E-08 6.12221014180E-08 6.33626305959E-08 6.55787476447E-08
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6.78731504261E-08 7.02486341316E-08 7.27080948289E-08 7.52545331387E-08
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7.78910580464E-08 8.06208908544E-08 8.34473692789E-08 8.63739516980E-08
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8.94042215561E-08 9.25418919295E-08 9.57908102612E-08 9.91549632688E-08
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|
1.02638482033E-07 1.06245647277E-07 1.09980894831E-07 1.13848821311E-07
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|
1.17854189995E-07 1.22001936924E-07 1.26297177221E-07 1.30745211649E-07
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1.35351533407E-07 1.40121835175E-07 1.45062016426E-07 1.50178190997E-07
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1.55476694948E-07 1.60964094708E-07 1.66647195519E-07 1.72533050209E-07
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1.78628968191E-07 1.84942524510E-07 1.91481569915E-07 1.98254242110E-07
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2.05268975903E-07 2.12534513528E-07 2.20059914386E-07 2.27854567253E-07
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2.35928204749E-07 2.44290914630E-07 2.52953152430E-07 2.61925755446E-07
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2.71219956595E-07 2.80847398994E-07 2.90820151042E-07 3.01150722060E-07
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3.11852078515E-07 3.22937660830E-07 3.34421400835E-07 3.46317739842E-07
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3.58641647404E-07 3.71408640756E-07 3.84634804980E-07 3.98336813914E-07
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4.12531951835E-07 4.27238135936E-07 4.42473939643E-07 4.58258616791E-07
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4.74612126686E-07 4.91555160101E-07 5.09109166235E-07 5.27296380652E-07
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5.46139854276E-07 5.65663483433E-07 5.85892041024E-07 6.06851208834E-07
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6.28567611041E-07 6.51068848965E-07 6.74383537095E-07 6.98541340452E-07
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7.23573013327E-07 7.49510439456E-07 7.76386673668E-07 8.04235985085E-07
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8.33093901906E-07 8.62997257847E-07 8.93984240299E-07 9.26094440262E-07
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9.59368904118E-07 9.93850187321E-07 1.02958241006E-06 1.06661131500E-06
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1.10498432711E-06 1.14475061572E-06 1.18596115891E-06 1.22866881019E-06
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1.27292836770E-06 1.31879664595E-06 1.36633255020E-06 1.41559715353E-06
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1.46665377690E-06 1.51956807196E-06 1.57440810707E-06 1.63124445641E-06
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1.69015029241E-06 1.75120148154E-06 1.81447668367E-06 1.88005745505E-06
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1.94802835514E-06 2.01847705728E-06 2.09149446353E-06 2.16717482362E-06
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2.24561585842E-06 2.32691888781E-06 2.41118896332E-06 2.49853500565E-06
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2.58906994720E-06 2.68291087986E-06 2.78017920826E-06 2.88100080855E-06
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2.98550619313E-06 3.09383068132E-06 3.20611457635E-06 3.32250334880E-06
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3.44314782681E-06 3.56820439322E-06 3.69783518998E-06 3.83220832996E-06
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3.97149811662E-06 4.11588527162E-06 4.26555717089E-06 4.42070808914E-06
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4.58153945352E-06 4.74826010643E-06 4.92108657790E-06 5.10024336806E-06
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5.28596323978E-06 5.47848752209E-06 5.67806642460E-06 5.88495936342E-06
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6.09943529899E-06 6.32177308615E-06 6.55226183701E-06 6.79120129706E-06
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7.03890223488E-06 7.29568684611E-06 7.56188917205E-06 7.83785553356E-06
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8.12394498059E-06 8.42052975817E-06 8.72799578922E-06 9.04674317492E-06
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9.37718671323E-06 9.71975643613E-06 1.00748981664E-05 1.04430740947E-05
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1.08247633769E-05 1.12204627541E-05 1.16306871939E-05 1.20559705557E-05
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1.24968662797E-05 1.29539481004E-05 1.34278107868E-05 1.39190709079E-05
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1.44283676274E-05 1.49563635255E-05 1.55037454513E-05 1.60712254051E-05
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1.40 2.30
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</PP_GIPAW_PS_ORBITAL>
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<PP_GIPAW_AE_ORBITAL>
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5D 2
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1.03399720718E-07 1.07033639394E-07 1.10796590342E-07 1.14693204268E-07
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9.66484342562E-07 1.00122136716E-06 1.03721860930E-06 1.07452215090E-06
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1.70268580306E-06 1.76418979757E-06 1.82793430013E-06 1.89400147189E-06
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4.00095392774E-06 4.14641197067E-06 4.29719395329E-06 4.45349559118E-06
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4.61551980538E-06 4.78347698716E-06 4.95758527249E-06 5.13807082649E-06
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5.32516813833E-06 5.51912032685E-06 5.72017945734E-06 5.92860686987E-06
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</PP_GIPAW_AE_ORBITAL>
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<PP_GIPAW_PS_ORBITAL>
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|
1.40 2.30
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2.16033992135E-13 2.24289569100E-13 2.32860596132E-13 2.41759127505E-13
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</PP_PAW>
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