=============================================================================== Al Z= 13 Mass= 26.980 Charge= 0.17977+309 Lmxo=2 Lmxkb= 3 BasisType=split Semic=F L=0 Nsemic=0 Cnfigmx=3 n=1 nzeta=2 polorb=0 splnorm: 0.15000 vcte: 0.0000 rinn: 0.0000 qcoe: 0.0000 qyuk: 0.0000 qwid: 0.10000E-01 rcs: 5.9597 4.5268 lambdas: 1.0000 1.0000 L=1 Nsemic=0 Cnfigmx=3 n=1 nzeta=2 polorb=0 splnorm: 0.15000 vcte: 0.0000 rinn: 0.0000 qcoe: 0.0000 qyuk: 0.0000 qwid: 0.10000E-01 rcs: 6.9242 5.1295 lambdas: 1.0000 1.0000 L=2 Nsemic=0 Cnfigmx=3 n=1 nzeta=1 polorb=0 splnorm: 0.15000 vcte: 0.0000 rinn: 0.0000 qcoe: 0.0000 qyuk: 0.0000 qwid: 0.10000E-01 rcs: 5.2594 lambdas: 1.0000 ------------------------------------------------------------------------------- L=0 Nkbl=1 erefs:-0.57556 L=1 Nkbl=1 erefs:-0.20505 L=2 Nkbl=1 erefs: 0.23162E-02 L=3 Nkbl=1 erefs: 0.34075E-02 =============================================================================== Al ca rel nc ATM3 21-NOV-15 Troullier-Martins 3s 2.00r r= 2.28/3p 1.00r r= 2.17/3d 0.00r r= 2.06/4f 0.00r r= 2.17/ Al # Symbol Al # Label 13 # Atomic number 3.00000000000 # Valence charge 26.9800000000 # Mass 6.52851300467 # Self energy 2 5 # Lmax for basis, no. of nl orbitals 3 4 # Lmax for projectors, no. of nl KB projectors # PAOs:__________________________ 0 3 1 0 2.000000 #orbital l, n, z, is_polarized, population 500 0.119432687179E-01 5.95969109024 # npts, delta, cutoff 0.00000000000 0.244501037248 0.119432687179E-01 0.244513135311 0.238865374358E-01 0.244550300236 0.358298061537E-01 0.244612249330 0.477730748717E-01 0.244698993814 0.597163435896E-01 0.244810549346 0.716596123075E-01 0.244946935930 0.836028810254E-01 0.245108177832 0.955461497433E-01 0.245294303456 0.107489418461 0.245505345215 0.119432687179 0.245741339371 0.131375955897 0.246002325861 0.143319224615 0.246288348096 0.155262493333 0.246599452742 0.167205762051 0.246935689478 0.179149030769 0.247297110739 0.191092299487 0.247683771421 0.203035568205 0.248095728584 0.214978836922 0.248533041120 0.226922105640 0.248995769405 0.238865374358 0.249483974923 0.250808643076 0.249997719875 0.262751911794 0.250537066759 0.274695180512 0.251102077931 0.286638449230 0.251692815145 0.298581717948 0.252309339060 0.310524986666 0.252951708738 0.322468255384 0.253619981113 0.334411524102 0.254314210428 0.346354792819 0.255034447665 0.358298061537 0.255780739938 0.370241330255 0.256553129870 0.382184598973 0.257351654946 0.394127867691 0.258176346839 0.406071136409 0.259027230715 0.418014405127 0.259904324519 0.429957673845 0.260807638231 0.441900942563 0.261737173102 0.453844211281 0.262692920874 0.465787479999 0.263674862966 0.477730748717 0.264682969651 0.489674017434 0.265717199202 0.501617286152 0.266777497027 0.513560554870 0.267863794773 0.525503823588 0.268976009427 0.537447092306 0.270114042379 0.549390361024 0.271277778490 0.561333629742 0.272467085126 0.573276898460 0.273681811189 0.585220167178 0.274921786128 0.597163435896 0.276186818947 0.609106704614 0.277476697193 0.621049973331 0.278791185942 0.632993242049 0.280130026783 0.644936510767 0.281492936786 0.656879779485 0.282879607484 0.668823048203 0.284289703844 0.680766316921 0.285722863246 0.692709585639 0.287178694473 0.704652854357 0.288656776703 0.716596123075 0.290156658525 0.728539391793 0.291677856953 0.740482660511 0.293219856488 0.752425929229 0.294782108174 0.764369197946 0.296364028706 0.776312466664 0.297964999558 0.788255735382 0.299584366151 0.800199004100 0.301221437063 0.812142272818 0.302875483281 0.824085541536 0.304545737516 0.836028810254 0.306231393554 0.847972078972 0.307931605693 0.859915347690 0.309645488220 0.871858616408 0.311372114985 0.883801885126 0.313110519034 0.895745153844 0.314859692336 0.907688422561 0.316618585589 0.919631691279 0.318386108132 0.931574959997 0.320161127943 0.943518228715 0.321942471756 0.955461497433 0.323728925274 0.967404766151 0.325519233512 0.979348034869 0.327312101245 0.991291303587 0.329106193600 1.00323457230 0.330900136760 1.01517784102 0.332692518817 1.02712110974 0.334481890756 1.03906437846 0.336266767577 1.05100764718 0.338045629577 1.06295091589 0.339816923775 1.07489418461 0.341579065467 1.08683745333 0.343330439971 1.09878072205 0.345069404496 1.11072399077 0.346794290174 1.12266725948 0.348503404247 1.13461052820 0.350195032410 1.14655379692 0.351867441302 1.15849706564 0.353518881138 1.17044033436 0.355147588516 1.18238360307 0.356751789306 1.19432687179 0.358329701759 1.20627014051 0.359879539671 1.21821340923 0.361399515706 1.23015667795 0.362887844850 1.24209994666 0.364342747928 1.25404321538 0.365762455271 1.26598648410 0.367145210431 1.27792975282 0.368489273983 1.28987302153 0.369792927418 1.30181629025 0.371054477049 1.31375955897 0.372272257978 1.32570282769 0.373444638078 1.33764609641 0.374570022007 1.34958936512 0.375646855176 1.36153263384 0.376673627721 1.37347590256 0.377648878438 1.38541917128 0.378571198652 1.39736244000 0.379439236009 1.40930570871 0.380251698193 1.42124897743 0.381007356522 1.43319224615 0.381705049422 1.44513551487 0.382343685759 1.45707878359 0.382922248023 1.46902205230 0.383439795315 1.48096532102 0.383895466154 1.49290858974 0.384288481079 1.50485185846 0.384618145027 1.51679512718 0.384883849468 1.52873839589 0.385085074298 1.54068166461 0.385221389470 1.55262493333 0.385292456355 1.56456820205 0.385298028812 1.57651147076 0.385237953977 1.58845473948 0.385112172754 1.60039800820 0.384920720001 1.61234127692 0.384663724406 1.62428454564 0.384341408066 1.63622781435 0.383954085744 1.64817108307 0.383502163813 1.66011435179 0.382986138912 1.67205762051 0.382406596280 1.68400088923 0.381764207799 1.69594415794 0.381059729746 1.70788742666 0.380294000260 1.71983069538 0.379467936544 1.73177396410 0.378582531792 1.74371723282 0.377638851890 1.75566050153 0.376638031819 1.76760377025 0.375581271946 1.77954703897 0.374469834281 1.79149030769 0.373305037593 1.80343357640 0.372088253077 1.81537684512 0.370820902770 1.82732011384 0.369504453978 1.83926338256 0.368140409038 1.85120665128 0.366730302273 1.86314991999 0.365275700655 1.87509318871 0.363778197325 1.88703645743 0.362239403827 1.89897972615 0.360660946205 1.91092299487 0.359044460848 1.92286626358 0.357391589066 1.93480953230 0.355703972420 1.94675280102 0.353983248025 1.95869606974 0.352231043960 1.97063933846 0.350448974814 1.98258260717 0.348638637376 1.99452587589 0.346801606494 2.00646914461 0.344939431132 2.01841241333 0.343053630624 2.03035568205 0.341145691165 2.04229895076 0.339217062539 2.05424221948 0.337269155112 2.06618548820 0.335303337108 2.07812875692 0.333320932176 2.09007202563 0.331323217267 2.10201529435 0.329311420852 2.11395856307 0.327286721460 2.12590183179 0.325250246601 2.13784510051 0.323203072038 2.14978836922 0.321146221459 2.16173163794 0.319080666551 2.17367490666 0.317007327480 2.18561817538 0.314927073805 2.19756144410 0.312840725859 2.20950471281 0.310749056450 2.22144798153 0.308652793488 2.23339125025 0.306552622196 2.24533451897 0.304449188681 2.25727778769 0.302343103900 2.26922105640 0.300234948048 2.28116432512 0.298125273413 2.29310759384 0.296014612395 2.30505086256 0.293903480597 2.31699413128 0.291792375146 2.32893739999 0.289681776994 2.34088066871 0.287572151146 2.35282393743 0.285463947046 2.36476720615 0.283357598530 2.37671047486 0.281253524848 2.38865374358 0.279152130754 2.40059701230 0.277053806911 2.41254028102 0.274958930326 2.42448354974 0.272867864679 2.43642681845 0.270780960692 2.44837008717 0.268698556472 2.46031335589 0.266620977855 2.47225662461 0.264548538737 2.48419989333 0.262481541392 2.49614316204 0.260420276793 2.50808643076 0.258365024915 2.52002969948 0.256316055038 2.53197296820 0.254273626036 2.54391623692 0.252237986662 2.55585950563 0.250209375827 2.56780277435 0.248188022871 2.57974604307 0.246174147824 2.59168931179 0.244167961667 2.60363258051 0.242169666582 2.61557584922 0.240179456194 2.62751911794 0.238197515813 2.63946238666 0.236224022665 2.65140565538 0.234259146116 2.66334892409 0.232303047905 2.67529219281 0.230355882335 2.68723546153 0.228417796511 2.69917873025 0.226488930494 2.71112199897 0.224569417684 2.72306526768 0.222659384692 2.73500853640 0.220758951812 2.74695180512 0.218868232765 2.75889507384 0.216987335800 2.77083834256 0.215116363306 2.78278161127 0.213255412563 2.79472487999 0.211404574777 2.80666814871 0.209563935828 2.81861141743 0.207733575987 2.83055468615 0.205913570668 2.84249795486 0.204103990232 2.85444122358 0.202304900278 2.86638449230 0.200516361687 2.87832776102 0.198738430834 2.89027102974 0.196971159721 2.90221429845 0.195214596099 2.91415756717 0.193468783610 2.92610083589 0.191733761913 2.93804410461 0.190009566810 2.94998737332 0.188296230369 2.96193064204 0.186593781035 2.97387391076 0.184902243754 2.98581717948 0.183221640078 2.99776044820 0.181551988275 3.00970371691 0.179893303437 3.02164698563 0.178245597578 3.03359025435 0.176608879736 3.04553352307 0.174983156071 3.05747679179 0.173368429955 3.06942006050 0.171764702070 3.08136332922 0.170171970490 3.09330659794 0.168590230775 3.10524986666 0.167019476047 3.11719313538 0.165459697083 3.12913640409 0.163910882382 3.14107967281 0.162373018255 3.15302294153 0.160846088892 3.16496621025 0.159330076438 3.17690947896 0.157824961065 3.18885274768 0.156330721044 3.20079601640 0.154847332806 3.21273928512 0.153374771015 3.22468255384 0.151913008627 3.23662582255 0.150462016956 3.24856909127 0.149021765730 3.26051235999 0.147592223157 3.27245562871 0.146173355973 3.28439889743 0.144765129506 3.29634216614 0.143367507726 3.30828543486 0.141980453298 3.32022870358 0.140603927634 3.33217197230 0.139237890943 3.34411524102 0.137882302278 3.35605850973 0.136537119584 3.36800177845 0.135202299745 3.37994504717 0.133877798626 3.39188831589 0.132563571117 3.40383158461 0.131259571178 3.41577485332 0.129965751874 3.42771812204 0.128682065420 3.43966139076 0.127408463217 3.45160465948 0.126144895888 3.46354792819 0.124891313320 3.47549119691 0.123647664692 3.48743446563 0.122413898514 3.49937773435 0.121189962661 3.51132100307 0.119975804401 3.52326427178 0.118771370430 3.53520754050 0.117576606902 3.54715080922 0.116391459456 3.55909407794 0.115215873249 3.57103734666 0.114049792982 3.58298061537 0.112893162924 3.59492388409 0.111745926944 3.60686715281 0.110608028530 3.61881042153 0.109479410822 3.63075369025 0.108360016627 3.64269695896 0.107249788448 3.65464022768 0.106148668506 3.66658349640 0.105056598758 3.67852676512 0.103973520925 3.69047003384 0.102899376504 3.70241330255 0.101834106797 3.71435657127 0.100777652922 3.72629983999 0.997299558377E-01 3.73824310871 0.986909563585E-01 3.75018637742 0.976605951730E-01 3.76212964614 0.966388128610E-01 3.77407291486 0.956255499093E-01 3.78601618358 0.946207467285E-01 3.79795945230 0.936243436676E-01 3.80990272101 0.926362810295E-01 3.82184598973 0.916564990850E-01 3.83378925845 0.906849380869E-01 3.84573252717 0.897215382836E-01 3.85767579589 0.887662399318E-01 3.86961906460 0.878189833093E-01 3.88156233332 0.868797087269E-01 3.89350560204 0.859483565405E-01 3.90544887076 0.850248671623E-01 3.91739213948 0.841091810716E-01 3.92933540819 0.832012388255E-01 3.94127867691 0.823009810696E-01 3.95322194563 0.814083485467E-01 3.96516521435 0.805232821071E-01 3.97710848307 0.796457227178E-01 3.98905175178 0.787756114706E-01 4.00099502050 0.779128895912E-01 4.01293828922 0.770574984474E-01 4.02488155794 0.762093795566E-01 4.03682482665 0.753684745938E-01 4.04876809537 0.745347253984E-01 4.06071136409 0.737080739813E-01 4.07265463281 0.728884625320E-01 4.08459790153 0.720758334245E-01 4.09654117024 0.712701292239E-01 4.10848443896 0.704712926921E-01 4.12042770768 0.696792667937E-01 4.13237097640 0.688939947014E-01 4.14431424512 0.681154198010E-01 4.15625751383 0.673434856969E-01 4.16820078255 0.665781362162E-01 4.18014405127 0.658193154138E-01 4.19208731999 0.650669675766E-01 4.20403058871 0.643210372275E-01 4.21597385742 0.635814691295E-01 4.22791712614 0.628482082897E-01 4.23986039486 0.621211999622E-01 4.25180366358 0.614003896522E-01 4.26374693230 0.606857231192E-01 4.27569020101 0.599771463795E-01 4.28763346973 0.592746057097E-01 4.29957673845 0.585780476491E-01 4.31152000717 0.578874190026E-01 4.32346327588 0.572026668424E-01 4.33540654460 0.565237385114E-01 4.34734981332 0.558505816241E-01 4.35929308204 0.551831440698E-01 4.37123635076 0.545213740136E-01 4.38317961947 0.538652198985E-01 4.39512288819 0.532146304471E-01 4.40706615691 0.525695546629E-01 4.41900942563 0.519299418317E-01 4.43095269435 0.512957415231E-01 4.44289596306 0.506669035912E-01 4.45483923178 0.500433781761E-01 4.46678250050 0.494251157045E-01 4.47872576922 0.488120668908E-01 4.49066903794 0.482041827377E-01 4.50261230665 0.476014145366E-01 4.51455557537 0.470037138687E-01 4.52649884409 0.464110326049E-01 4.53844211281 0.458233229065E-01 4.55038538153 0.452405372256E-01 4.56232865024 0.446626283047E-01 4.57427191896 0.440895491774E-01 4.58621518768 0.435212531685E-01 4.59815845640 0.429576938934E-01 4.61010172511 0.423988252585E-01 4.62204499383 0.418446014609E-01 4.63398826255 0.412949769879E-01 4.64593153127 0.407499066173E-01 4.65787479999 0.402093454164E-01 4.66981806870 0.396732487419E-01 4.68176133742 0.391415722394E-01 4.69370460614 0.386142718428E-01 4.70564787486 0.380913037736E-01 4.71759114358 0.375726245406E-01 4.72953441229 0.370581909387E-01 4.74147768101 0.365479600486E-01 4.75342094973 0.360418892357E-01 4.76536421845 0.355399361494E-01 4.77730748717 0.350420587222E-01 4.78925075588 0.345482151688E-01 4.80119402460 0.340583639848E-01 4.81313729332 0.335724639464E-01 4.82508056204 0.330904741085E-01 4.83702383075 0.326123538041E-01 4.84896709947 0.321380626432E-01 4.86091036819 0.316675605115E-01 4.87285363691 0.312008075690E-01 4.88479690563 0.307377642492E-01 4.89674017434 0.302783912577E-01 4.90868344306 0.298226495708E-01 4.92062671178 0.293705004340E-01 4.93256998050 0.289219053615E-01 4.94451324922 0.284768261335E-01 4.95645651793 0.280352247961E-01 4.96839978665 0.275970636591E-01 4.98034305537 0.271623052948E-01 4.99228632409 0.267309125365E-01 5.00422959281 0.263028484771E-01 5.01617286152 0.258780764674E-01 5.02811613024 0.254565601149E-01 5.04005939896 0.250382632820E-01 5.05200266768 0.246231500845E-01 5.06394593640 0.242111848900E-01 5.07588920511 0.238023323165E-01 5.08783247383 0.233965572304E-01 5.09977574255 0.229938247454E-01 5.11171901127 0.225941002206E-01 5.12366227998 0.221973492585E-01 5.13560554870 0.218035377042E-01 5.14754881742 0.214126316428E-01 5.15949208614 0.210245973983E-01 5.17143535486 0.206394015317E-01 5.18337862357 0.202570108395E-01 5.19532189229 0.198773923516E-01 5.20726516101 0.195005133299E-01 5.21920842973 0.191263412666E-01 5.23115169845 0.187548438823E-01 5.24309496716 0.183859891243E-01 5.25503823588 0.180197451649E-01 5.26698150460 0.176560803995E-01 5.27892477332 0.172949634452E-01 5.29086804204 0.169363631385E-01 5.30281131075 0.165802485342E-01 5.31475457947 0.162265889028E-01 5.32669784819 0.158753537296E-01 5.33864111691 0.155265127122E-01 5.35058438563 0.151800357593E-01 5.36252765434 0.148358929884E-01 5.37447092306 0.144940547244E-01 5.38641419178 0.141544914975E-01 5.39835746050 0.138171740417E-01 5.41030072921 0.134820732928E-01 5.42224399793 0.131491603869E-01 5.43418726665 0.128184066580E-01 5.44613053537 0.124897836371E-01 5.45807380409 0.121632630494E-01 5.47001707280 0.118388168133E-01 5.48196034152 0.115164170385E-01 5.49390361024 0.111960360236E-01 5.50584687896 0.108776462552E-01 5.51779014768 0.105612204054E-01 5.52973341639 0.102467313303E-01 5.54167668511 0.993415206825E-02 5.55361995383 0.962345583801E-02 5.56556322255 0.931461603696E-02 5.57750649127 0.900760623926E-02 5.58944975998 0.870240019421E-02 5.60139302870 0.839897182441E-02 5.61333629742 0.809729522399E-02 5.62527956614 0.779734465686E-02 5.63722283486 0.749909455489E-02 5.64916610357 0.720251951628E-02 5.66110937229 0.690759430366E-02 5.67305264101 0.661429384240E-02 5.68499590973 0.632259321888E-02 5.69693917844 0.603246767869E-02 5.70888244716 0.574389262499E-02 5.72082571588 0.545684361660E-02 5.73276898460 0.517129636647E-02 5.74471225332 0.488722673983E-02 5.75665552203 0.460461075248E-02 5.76859879075 0.432342456913E-02 5.78054205947 0.404364450167E-02 5.79248532819 0.376524700725E-02 5.80442859691 0.348820868696E-02 5.81637186562 0.321250628388E-02 5.82831513434 0.293811668143E-02 5.84025840306 0.266501690172E-02 5.85220167178 0.239318410216E-02 5.86414494050 0.212259558055E-02 5.87608820921 0.185322876358E-02 5.88803147793 0.158506121124E-02 5.89997474665 0.131807061366E-02 5.91191801537 0.105223478945E-02 5.92386128409 0.787531268013E-03 5.93580455280 0.523938918361E-03 5.94774782152 0.261435696296E-03 5.95969109024 0.00000000000 0 3 2 0 0.000000 #orbital l, n, z, is_polarized, population 500 0.907168210825E-02 4.52676937201 # npts, delta, cutoff 0.00000000000 0.170550049894 0.907168210825E-02 0.170564494512 0.181433642165E-01 0.170609546662 0.272150463247E-01 0.170684638633 0.362867284330E-01 0.170789777794 0.453584105412E-01 0.170924974485 0.544300926495E-01 0.171090241963 0.635017747577E-01 0.171285596355 0.725734568660E-01 0.171511056624 0.816451389742E-01 0.171766644508 0.907168210825E-01 0.172052384470 0.997885031907E-01 0.172368303623 0.108860185299 0.172714431660 0.117931867407 0.173090800766 0.127003549515 0.173497445533 0.136075231624 0.173934402853 0.145146913732 0.174401711828 0.154218595840 0.174899413626 0.163290277948 0.175427551382 0.172361960057 0.175986170062 0.181433642165 0.176575316311 0.190505324273 0.177195038321 0.199577006381 0.177845385658 0.208648688490 0.178526409114 0.217720370598 0.179238160525 0.226792052706 0.179980692583 0.235863734814 0.180754058661 0.244935416923 0.181558312605 0.254007099031 0.182393508526 0.263078781139 0.183259700591 0.272150463247 0.184156942789 0.281222145356 0.185085288709 0.290293827464 0.186044791291 0.299365509572 0.187035502577 0.308437191680 0.188057473448 0.317508873789 0.189110753372 0.326580555897 0.190195390104 0.335652238005 0.191311429417 0.344723920113 0.192458914800 0.353795602222 0.193637887161 0.362867284330 0.194848384505 0.371938966438 0.196090441625 0.381010648546 0.197364089760 0.390082330655 0.198669356266 0.399154012763 0.200006264262 0.408225694871 0.201374832280 0.417297376979 0.202775073891 0.426369059088 0.204206997342 0.435440741196 0.205670605166 0.444512423304 0.207165893794 0.453584105412 0.208692853158 0.462655787521 0.210251466280 0.471727469629 0.211841708860 0.480799151737 0.213463548853 0.489870833845 0.215116946034 0.498942515953 0.216801851564 0.508014198062 0.218518207540 0.517085880170 0.220265946547 0.526157562278 0.222044991196 0.535229244386 0.223855253654 0.544300926495 0.225696635176 0.553372608603 0.227569025625 0.562444290711 0.229472302986 0.571515972819 0.231406332882 0.580587654928 0.233370968070 0.589659337036 0.235366047955 0.598731019144 0.237391398077 0.607802701252 0.239446829614 0.616874383361 0.241532138867 0.625946065469 0.243647106754 0.635017747577 0.245791498297 0.644089429685 0.247965062110 0.653161111794 0.250167529885 0.662232793902 0.252398615882 0.671304476010 0.254658016412 0.680376158118 0.256945409340 0.689447840227 0.259260453571 0.698519522335 0.261602788547 0.707591204443 0.263972033758 0.716662886551 0.266367788250 0.725734568660 0.268789630133 0.734806250768 0.271237116118 0.743877932876 0.273709781040 0.752949614984 0.276207137410 0.762021297093 0.278728674967 0.771092979201 0.281273860245 0.780164661309 0.283842136158 0.789236343417 0.286432921599 0.798308025526 0.289045611050 0.807379707634 0.291679574217 0.816451389742 0.294334155684 0.825523071850 0.297008674584 0.834594753959 0.299702424294 0.843666436067 0.302414672158 0.852738118175 0.305144659228 0.861809800283 0.307891600036 0.870881482392 0.310654682403 0.879953164500 0.313433067258 0.889024846608 0.316225888509 0.898096528716 0.319032252937 0.907168210825 0.321851240128 0.916239892933 0.324681902439 0.925311575041 0.327523265005 0.934383257149 0.330374325786 0.943454939257 0.333234055655 0.952526621366 0.336101398523 0.961598303474 0.338975271521 0.970669985582 0.341854565212 0.979741667690 0.344738143866 0.988813349799 0.347624845772 0.997885031907 0.350513483605 1.00695671402 0.353402844842 1.01602839612 0.356291692236 1.02510007823 0.359178764335 1.03417176034 0.362062776055 1.04324344245 0.364942419318 1.05231512456 0.367816363756 1.06138680666 0.370683257433 1.07045848877 0.373541727647 1.07953017088 0.376390381815 1.08860185299 0.379227808380 1.09767353510 0.382052577782 1.10674521721 0.384863243506 1.11581689931 0.387658343171 1.12488858142 0.390436399677 1.13396026353 0.393195922440 1.14303194564 0.395935408635 1.15210362775 0.398653344518 1.16117530986 0.401348206841 1.17024699196 0.404018464254 1.17931867407 0.406662578785 1.18839035618 0.409279007411 1.19746203829 0.411866203636 1.20653372040 0.414422619104 1.21560540250 0.416946705304 1.22467708461 0.419436915301 1.23374876672 0.421891705480 1.24282044883 0.424309537361 1.25189213094 0.426688879452 1.26096381305 0.429028209107 1.27003549515 0.431326014416 1.27910717726 0.433580796155 1.28817885937 0.435791069731 1.29725054148 0.437955367139 1.30632222359 0.440072238944 1.31539390570 0.442140256271 1.32446558780 0.444158012806 1.33353726991 0.446124126805 1.34260895202 0.448037243072 1.35168063413 0.449896034936 1.36075231624 0.451699206249 1.36982399835 0.453445493335 1.37889568045 0.455133666918 1.38796736256 0.456762534034 1.39703904467 0.458330939903 1.40611072678 0.459837769767 1.41518240889 0.461281950688 1.42425409099 0.462662453291 1.43332577310 0.463978293458 1.44239745521 0.465228533969 1.45146913732 0.466412286085 1.46054081943 0.467528711047 1.46961250154 0.468577021516 1.47868418364 0.469556482931 1.48775586575 0.470466414800 1.49682754786 0.471306191889 1.50589922997 0.472075245334 1.51497091208 0.472773063653 1.52404259419 0.473399193666 1.53311427629 0.473953241309 1.54218595840 0.474434872365 1.55125764051 0.474843813065 1.56032932262 0.475179850592 1.56940100473 0.475442833471 1.57847268683 0.475632671854 1.58754436894 0.475749337688 1.59661605105 0.475792864759 1.60568773316 0.475763348622 1.61475941527 0.475660946428 1.62383109738 0.475485876617 1.63290277948 0.475238418498 1.64197446159 0.474918911712 1.65104614370 0.474527755573 1.66011782581 0.474065408309 1.66918950792 0.473532386176 1.67826119003 0.472929262455 1.68733287213 0.472256666347 1.69640455424 0.471515281763 1.70547623635 0.470705845996 1.71454791846 0.469829148304 1.72361960057 0.468886028387 1.73269128267 0.467877374765 1.74176296478 0.466804123093 1.75083464689 0.465667254271 1.75990632900 0.464467792725 1.76897801111 0.463206804294 1.77804969322 0.461885394643 1.78712137532 0.460504706425 1.79619305743 0.459065915971 1.80526473954 0.457570235162 1.81433642165 0.456018906937 1.82340810376 0.454413204970 1.83247978587 0.452754425037 1.84155146797 0.451043882540 1.85062315008 0.449282917391 1.85969483219 0.447472888506 1.86876651430 0.445615173781 1.87783819641 0.443711163154 1.88690987851 0.441762257545 1.89598156062 0.439769867430 1.90505324273 0.437735409686 1.91412492484 0.435660305429 1.92319660695 0.433545977371 1.93226828906 0.431393847573 1.94133997116 0.429205335083 1.95041165327 0.426981853634 1.95948333538 0.424724809392 1.96855501749 0.422435598756 1.97762669960 0.420115606223 1.98669838171 0.417766202312 1.99577006381 0.415388741556 2.00484174592 0.412984560583 2.01391342803 0.410554976265 2.02298511014 0.408101283958 2.03205679225 0.405624755840 2.04112847436 0.403126639336 2.05020015646 0.400608155654 2.05927183857 0.398070498424 2.06834352068 0.395514832447 2.07741520279 0.392942292565 2.08648688490 0.390353982645 2.09555856700 0.387750974699 2.10463024911 0.385134308125 2.11370193122 0.382504989084 2.12277361333 0.379863990018 2.13184529544 0.377212249308 2.14091697755 0.374550671083 2.14998865965 0.371880125172 2.15906034176 0.369201447224 2.16813202387 0.366515438969 2.17720370598 0.363822868661 2.18627538809 0.361124471667 2.19534707020 0.358420951279 2.20441875230 0.355712979582 2.21349043441 0.353001198550 2.22256211652 0.350286221818 2.23163379863 0.347568635274 2.24070548074 0.344848999323 2.24977716284 0.342127850986 2.25884884495 0.339405705517 2.26792052706 0.336683059701 2.27699220917 0.333960390385 2.28606389128 0.331238163440 2.29513557339 0.328516830710 2.30420725549 0.325796835710 2.31327893760 0.323078607817 2.32235061971 0.320362566354 2.33142230182 0.317649120085 2.34049398393 0.314938667380 2.34956566604 0.312231596509 2.35863734814 0.309528285136 2.36770903025 0.306829101523 2.37678071236 0.304134404201 2.38585239447 0.301444542259 2.39492407658 0.298759855491 2.40399575868 0.296080674674 2.41306744079 0.293407321696 2.42213912290 0.290740109750 2.43121080501 0.288079343509 2.44028248712 0.285425319303 2.44935416923 0.282778325291 2.45842585133 0.280138641626 2.46749753344 0.277506540620 2.47656921555 0.274882286909 2.48564089766 0.272266137607 2.49471257977 0.269658342466 2.50378426188 0.267059144023 2.51285594398 0.264468777756 2.52192762609 0.261887472227 2.53099930820 0.259315449226 2.54007099031 0.256752923912 2.54914267242 0.254200104955 2.55821435453 0.251657194669 2.56728603663 0.249124389144 2.57635771874 0.246601878383 2.58542940085 0.244089846423 2.59450108296 0.241588471466 2.60357276507 0.239097925999 2.61264444717 0.236618376919 2.62171612928 0.234149985649 2.63078781139 0.231692908257 2.63985949350 0.229247295563 2.64893117561 0.226813293264 2.65800285772 0.224391042036 2.66707453982 0.221980677649 2.67614622193 0.219582331041 2.68521790404 0.217196128478 2.69428958615 0.214822191615 2.70336126826 0.212460637550 2.71243295037 0.210111579210 2.72150463247 0.207775124919 2.73057631458 0.205451379075 2.73964799669 0.203140441246 2.74871967880 0.200842407759 2.75779136091 0.198557370978 2.76686304301 0.196285419309 2.77593472512 0.194026638384 2.78500640723 0.191781109280 2.79407808934 0.189548909643 2.80314977145 0.187330113644 2.81222145356 0.185124791423 2.82129313566 0.182933010210 2.83036481777 0.180754833768 2.83943649988 0.178590322593 2.84850818199 0.176439534103 2.85757986410 0.174302522528 2.86665154621 0.172179339103 2.87572322831 0.170070032112 2.88479491042 0.167974646972 2.89386659253 0.165893226274 2.90293827464 0.163825809867 2.91200995675 0.161772434924 2.92108163885 0.159733136000 2.93015332096 0.157707945099 2.93922500307 0.155696891732 2.94829668518 0.153700002978 2.95736836729 0.151717303543 2.96644004940 0.149748815818 2.97551173150 0.147794559934 2.98458341361 0.145854553816 2.99365509572 0.143928813240 3.00272677783 0.142017351883 3.01179845994 0.140120181373 3.02087014205 0.138237311345 3.02994182415 0.136368749484 3.03901350626 0.134514501578 3.04808518837 0.132674571563 3.05715687048 0.130848961569 3.06622855259 0.129037671968 3.07530023470 0.127240701416 3.08437191680 0.125458046895 3.09344359891 0.123689703763 3.10251528102 0.121935665785 3.11158696313 0.120195925184 3.12065864524 0.118470472675 3.12973032734 0.116759297504 3.13880200945 0.115062387490 3.14787369156 0.113379729061 3.15694537367 0.111711307289 3.16601705578 0.110057105929 3.17508873789 0.108417107451 3.18416041999 0.106791293078 3.19323210210 0.105179642818 3.20230378421 0.103582135497 3.21137546632 0.101998748791 3.22044714843 0.100429459261 3.22951883054 0.988742423794E-01 3.23859051264 0.973330725639E-01 3.24766219475 0.958059232061E-01 3.25673387686 0.942927667009E-01 3.26580555897 0.927935744749E-01 3.27487724108 0.913083170149E-01 3.28394892318 0.898369638945E-01 3.29302060529 0.883794838017E-01 3.30209228740 0.869358445648E-01 3.31116396951 0.855060131781E-01 3.32023565162 0.840899558272E-01 3.32930733373 0.826876379133E-01 3.33837901583 0.812990240781E-01 3.34745069794 0.799240782261E-01 3.35652238005 0.785627635492E-01 3.36559406216 0.772150425483E-01 3.37466574427 0.758808770557E-01 3.38373742638 0.745602282572E-01 3.39280910848 0.732530567124E-01 3.40188079059 0.719593223760E-01 3.41095247270 0.706789846181E-01 3.42002415481 0.694120022438E-01 3.42909583692 0.681583335123E-01 3.43816751902 0.669179361568E-01 3.44723920113 0.656907674027E-01 3.45631088324 0.644767839854E-01 3.46538256535 0.632759421684E-01 3.47445424746 0.620881977611E-01 3.48352592957 0.609135061349E-01 3.49259761167 0.597518222405E-01 3.50166929378 0.586031006238E-01 3.51074097589 0.574672954424E-01 3.51981265800 0.563443604801E-01 3.52888434011 0.552342491631E-01 3.53795602222 0.541369145746E-01 3.54702770432 0.530523094692E-01 3.55609938643 0.519803862872E-01 3.56517106854 0.509210971686E-01 3.57424275065 0.498743939663E-01 3.58331443276 0.488402282599E-01 3.59238611487 0.478185513681E-01 3.60145779697 0.468093143617E-01 3.61052947908 0.458124680760E-01 3.61960116119 0.448279631231E-01 3.62867284330 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0.201532183016E-01 3.90989498865 0.195367609345E-01 3.91896667076 0.189309544759E-01 3.92803835287 0.183357474456E-01 3.93711003498 0.177510884225E-01 3.94618171709 0.171769260485E-01 3.95525339919 0.166132090345E-01 3.96432508130 0.160598861643E-01 3.97339676341 0.155169062995E-01 3.98246844552 0.149842183832E-01 3.99154012763 0.144617714456E-01 4.00061180974 0.139495146067E-01 4.00968349184 0.134473970815E-01 4.01875517395 0.129553681832E-01 4.02782685606 0.124733773270E-01 4.03689853817 0.120013740345E-01 4.04597022028 0.115393079365E-01 4.05504190239 0.110871287768E-01 4.06411358449 0.106447864154E-01 4.07318526660 0.102122308321E-01 4.08225694871 0.978941212925E-02 4.09132863082 0.937628053524E-02 4.10040031293 0.897278640723E-02 4.10947199504 0.857888023412E-02 4.11854367714 0.819451263929E-02 4.12761535925 0.781963438334E-02 4.13668704136 0.745419636675E-02 4.14575872347 0.709814963229E-02 4.15483040558 0.675144536756E-02 4.16390208768 0.641403490730E-02 4.17297376979 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0.699634014011E-02 5.50883568085 0.689004717507E-02 5.52271184126 0.678481546867E-02 5.53658800166 0.668063316307E-02 5.55046416207 0.657748853335E-02 5.56434032248 0.647536998599E-02 5.57821648288 0.637426605727E-02 5.59209264329 0.627416541181E-02 5.60596880369 0.617505684107E-02 5.61984496410 0.607692926186E-02 5.63372112450 0.597977171487E-02 5.64759728491 0.588357336322E-02 5.66147344531 0.578832349107E-02 5.67534960572 0.569401150215E-02 5.68922576612 0.560062691842E-02 5.70310192653 0.550815937863E-02 5.71697808693 0.541659863702E-02 5.73085424734 0.532593456192E-02 5.74473040774 0.523615713445E-02 5.75860656815 0.514725644717E-02 5.77248272855 0.505922270282E-02 5.78635888896 0.497204621301E-02 5.80023504936 0.488571739695E-02 5.81411120977 0.480022678017E-02 5.82798737017 0.471556499334E-02 5.84186353058 0.463172277097E-02 5.85573969098 0.454869095025E-02 5.86961585139 0.446646046983E-02 5.88349201179 0.438502236863E-02 5.89736817220 0.430436778468E-02 5.91124433260 0.422448795395E-02 5.92512049301 0.414537420923E-02 5.93899665341 0.406701797897E-02 5.95287281382 0.398941078618E-02 5.96674897423 0.391254424734E-02 5.98062513463 0.383641007126E-02 5.99450129504 0.376100005808E-02 6.00837745544 0.368630609812E-02 6.02225361585 0.361232017088E-02 6.03612977625 0.353903434399E-02 6.05000593666 0.346644077219E-02 6.06388209706 0.339453169629E-02 6.07775825747 0.332329944217E-02 6.09163441787 0.325273641981E-02 6.10551057828 0.318283512232E-02 6.11938673868 0.311358812490E-02 6.13326289909 0.304498808396E-02 6.14713905949 0.297702773615E-02 6.16101521990 0.290969989742E-02 6.17489138030 0.284299746207E-02 6.18876754071 0.277691340190E-02 6.20264370111 0.271144076524E-02 6.21651986152 0.264657267614E-02 6.23039602192 0.258230233338E-02 6.24427218233 0.251862300970E-02 6.25814834273 0.245552805091E-02 6.27202450314 0.239301087499E-02 6.28590066354 0.233106497132E-02 6.29977682395 0.226968389983E-02 6.31365298435 0.220886129015E-02 6.32752914476 0.214859084082E-02 6.34140530516 0.208886631850E-02 6.35528146557 0.202968155719E-02 6.36915762598 0.197103045739E-02 6.38303378638 0.191290698539E-02 6.39690994679 0.185530517247E-02 6.41078610719 0.179821911418E-02 6.42466226760 0.174164296955E-02 6.43853842800 0.168557096038E-02 6.45241458841 0.162999737052E-02 6.46629074881 0.157491654513E-02 6.48016690922 0.152032288997E-02 6.49404306962 0.146621087073E-02 6.50791923003 0.141257501228E-02 6.52179539043 0.135940989805E-02 6.53567155084 0.130671016930E-02 6.54954771124 0.125447052446E-02 6.56342387165 0.120268571850E-02 6.57730003205 0.115135056223E-02 6.59117619246 0.110045992170E-02 6.60505235286 0.105000871753E-02 6.61892851327 0.999991924275E-03 6.63280467367 0.950404569822E-03 6.64668083408 0.901241734770E-03 6.66055699448 0.852498551811E-03 6.67443315489 0.804170205134E-03 6.68830931529 0.756251929831E-03 6.70218547570 0.708739011308E-03 6.71606163610 0.661626784640E-03 6.72993779651 0.614910634262E-03 6.74381395691 0.568585993009E-03 6.75769011732 0.522648341799E-03 6.77156627773 0.477093209027E-03 6.78544243813 0.431916170014E-03 6.79931859854 0.387112844005E-03 6.81319475894 0.342678903690E-03 6.82707091935 0.298610060039E-03 6.84094707975 0.254902070782E-03 6.85482324016 0.211550737785E-03 6.86869940056 0.168551906480E-03 6.88257556097 0.125901326951E-03 6.89645172137 0.835951956467E-04 6.91032788178 0.416294061444E-04 6.92420404218 0.00000000000 1 3 2 0 0.000000 #orbital l, n, z, is_polarized, population 500 0.102796134251E-01 5.12952709914 # npts, delta, cutoff 0.00000000000 0.382192209087 0.102796134251E-01 0.382185621389 0.205592268502E-01 0.382165817599 0.308388402754E-01 0.382132812632 0.411184537005E-01 0.382086608737 0.513980671256E-01 0.382027209033 0.616776805507E-01 0.381954617518 0.719572939759E-01 0.381868839082 0.822369074010E-01 0.381769879501 0.925165208261E-01 0.381657745440 0.102796134251 0.381532444457 0.113075747676 0.381393984998 0.123355361101 0.381242376405 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0.305082328929 1.16159631704 0.303797419201 1.17187593046 0.302504354373 1.18215554389 0.301203211036 1.19243515731 0.299894066423 1.20271477074 0.298576998418 1.21299438416 0.297252085586 1.22327399759 0.295919407233 1.23355361101 0.294579043425 1.24383322444 0.293231075026 1.25411283786 0.291875583762 1.26439245129 0.290512652240 1.27467206472 0.289142363998 1.28495167814 0.287764803563 1.29523129157 0.286380056492 1.30551090499 0.284988209421 1.31579051842 0.283589350112 1.32607013184 0.282183567512 1.33634974527 0.280770951814 1.34662935869 0.279351594497 1.35690897212 0.277925588386 1.36718858554 0.276493027715 1.37746819897 0.275054008185 1.38774781239 0.273608627018 1.39802742582 0.272156983019 1.40830703924 0.270699176638 1.41858665267 0.269235310028 1.42886626609 0.267765487108 1.43914587952 0.266289813621 1.44942549294 0.264808397201 1.45970510637 0.263321347432 1.46998471979 0.261828775904 1.48026433322 0.260330796278 1.49054394664 0.258827524345 1.50082356007 0.257319078084 1.51110317349 0.255805577721 1.52138278692 0.254287145783 1.53166240034 0.252763907153 1.54194201377 0.251235989124 1.55222162719 0.249703521456 1.56250124062 0.248166636414 1.57278085404 0.246625468821 1.58306046747 0.245080156105 1.59334008089 0.243530838336 1.60361969432 0.241977658265 1.61389930774 0.240420761360 1.62417892117 0.238860295837 1.63445853459 0.237296412691 1.64473814802 0.235729265714 1.65501776144 0.234159011515 1.66529737487 0.232585809542 1.67557698829 0.231009822082 1.68585660172 0.229431214275 1.69613621515 0.227850154105 1.70641582857 0.226266812400 1.71669544200 0.224681362818 1.72697505542 0.223093981828 1.73725466885 0.221504848687 1.74753428227 0.219914145410 1.75781389570 0.218322056726 1.76809350912 0.216728770039 1.77837312255 0.215134475375 1.78865273597 0.213539365316 1.79893234940 0.211943634940 1.80921196282 0.210347481739 1.81949157625 0.208751105534 1.82977118967 0.207154708386 1.84005080310 0.205558494492 1.85033041652 0.203962670074 1.86061002995 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2.22039649983 0.148559989978 2.23067611325 0.147124227100 2.24095572668 0.145696061859 2.25123534010 0.144275596105 2.26151495353 0.142862925713 2.27179456695 0.141458140950 2.28207418038 0.140061326651 2.29235379380 0.138672562400 2.30263340723 0.137291922723 2.31291302065 0.135919477270 2.32319263408 0.134555290988 2.33347224750 0.133199424287 2.34375186093 0.131851933207 2.35403147435 0.130512869572 2.36431108778 0.129182281144 2.37459070120 0.127860211769 2.38487031463 0.126546701520 2.39514992805 0.125241786831 2.40542954148 0.123945500634 2.41570915490 0.122657872483 2.42598876833 0.121378928680 2.43626838175 0.120108692396 2.44654799518 0.118847183783 2.45682760860 0.117594420088 2.46710722203 0.116350415763 2.47738683545 0.115115182565 2.48766644888 0.113888729661 2.49794606230 0.112671063725 2.50822567573 0.111462189030 2.51850528915 0.110262107543 2.52878490258 0.109070819011 2.53906451601 0.107888321048 2.54934412943 0.106714609215 2.55962374286 0.105549677104 2.56990335628 0.104393516411 2.58018296971 0.103246117015 2.59046258313 0.102107467045 2.60074219656 0.100977552956 2.61102180998 0.998563595921E-01 2.62130142341 0.987438702538E-01 2.63158103683 0.976400667613E-01 2.64186065026 0.965449295133E-01 2.65214026368 0.954584375503E-01 2.66241987711 0.943805686115E-01 2.67269949053 0.933112991805E-01 2.68297910396 0.922506045539E-01 2.69325871738 0.911984588843E-01 2.70353833081 0.901548352147E-01 2.71381794423 0.891197056156E-01 2.72409755766 0.880930410630E-01 2.73437717108 0.870748116596E-01 2.74465678451 0.860649863918E-01 2.75493639793 0.850635336752E-01 2.76521601136 0.840704210345E-01 2.77549562478 0.830856155548E-01 2.78577523821 0.821090833172E-01 2.79605485163 0.811407897227E-01 2.80633446506 0.801806994848E-01 2.81661407848 0.792287764828E-01 2.82689369191 0.782849841284E-01 2.83717330533 0.773492851863E-01 2.84745291876 0.764216418944E-01 2.85773253218 0.755020159343E-01 2.86801214561 0.745903684990E-01 2.87829175903 0.736866603149E-01 2.88857137246 0.727908516753E-01 2.89885098588 0.719029024592E-01 2.90913059931 0.710227721634E-01 2.91941021273 0.701504199270E-01 2.92968982616 0.692858045556E-01 2.93996943958 0.684288845452E-01 2.95024905301 0.675796181051E-01 2.96052866644 0.667379631791E-01 2.97080827986 0.659038774675E-01 2.98108789329 0.650773184469E-01 2.99136750671 0.642582433896E-01 3.00164712014 0.634466093827E-01 3.01192673356 0.626423733461E-01 3.02220634699 0.618454920502E-01 3.03248596041 0.610559221320E-01 3.04276557384 0.602736201121E-01 3.05304518726 0.594985424096E-01 3.06332480069 0.587306453575E-01 3.07360441411 0.579698852170E-01 3.08388402754 0.572162181911E-01 3.09416364096 0.564696004387E-01 3.10444325439 0.557299880865E-01 3.11472286781 0.549973372421E-01 3.12500248124 0.542716040057E-01 3.13528209466 0.535527444813E-01 3.14556170809 0.528407147880E-01 3.15584132151 0.521354710705E-01 3.16612093494 0.514369695092E-01 3.17640054836 0.507451663301E-01 3.18668016179 0.500600178140E-01 3.19695977521 0.493814803058E-01 3.20723938864 0.487095102229E-01 3.21751900206 0.480440640637E-01 3.22779861549 0.473850984154E-01 3.23807822891 0.467325699619E-01 3.24835784234 0.460864354911E-01 3.25863745576 0.454466519016E-01 3.26891706919 0.448131762099E-01 3.27919668261 0.441859655567E-01 3.28947629604 0.435649772130E-01 3.29975590946 0.429501685861E-01 3.31003552289 0.423414972252E-01 3.32031513631 0.417389208272E-01 3.33059474974 0.411423972410E-01 3.34087436316 0.405518844736E-01 3.35115397659 0.399673406938E-01 3.36143359001 0.393887242372E-01 3.37171320344 0.388159936106E-01 3.38199281687 0.382491074959E-01 3.39227243029 0.376880247537E-01 3.40255204372 0.371327044277E-01 3.41283165714 0.365831057474E-01 3.42311127057 0.360391881323E-01 3.43339088399 0.355009111942E-01 3.44367049742 0.349682347407E-01 3.45395011084 0.344411187781E-01 3.46422972427 0.339195235138E-01 3.47450933769 0.334034093590E-01 3.48478895112 0.328927369309E-01 3.49506856454 0.323874670552E-01 3.50534817797 0.318875607681E-01 3.51562779139 0.313929793179E-01 3.52590740482 0.309036841676E-01 3.53618701824 0.304196369960E-01 3.54646663167 0.299407996995E-01 3.55674624509 0.294671343936E-01 3.56702585852 0.289986034143E-01 3.57730547194 0.285351693193E-01 3.58758508537 0.280767948892E-01 3.59786469879 0.276234431284E-01 3.60814431222 0.271750772666E-01 3.61842392564 0.267316607588E-01 3.62870353907 0.262931572869E-01 3.63898315249 0.258595307601E-01 3.64926276592 0.254307453153E-01 3.65954237934 0.250067653180E-01 3.66982199277 0.245875553624E-01 3.68010160619 0.241730802720E-01 3.69038121962 0.237633051001E-01 3.70066083304 0.233581951293E-01 3.71094044647 0.229577158726E-01 3.72122005989 0.225618330728E-01 3.73149967332 0.221705127030E-01 3.74177928674 0.217837209663E-01 3.75205890017 0.214014242958E-01 3.76233851359 0.210235893545E-01 3.77261812702 0.206501830349E-01 3.78289774044 0.202811724593E-01 3.79317735387 0.199165249789E-01 3.80345696730 0.195562081738E-01 3.81373658072 0.192001898525E-01 3.82401619415 0.188484380516E-01 3.83429580757 0.185009210353E-01 3.84457542100 0.181576072946E-01 3.85485503442 0.178184655473E-01 3.86513464785 0.174834647369E-01 3.87541426127 0.171525740322E-01 3.88569387470 0.168257628267E-01 3.89597348812 0.165030007377E-01 3.90625310155 0.161842576060E-01 3.91653271497 0.158695034944E-01 3.92681232840 0.155587086879E-01 3.93709194182 0.152518436922E-01 3.94737155525 0.149488792329E-01 3.95765116867 0.146497862548E-01 3.96793078210 0.143545359213E-01 3.97821039552 0.140630996129E-01 3.98849000895 0.137754489266E-01 3.99876962237 0.134915556751E-01 4.00904923580 0.132113918854E-01 4.01932884922 0.129349297983E-01 4.02960846265 0.126621418670E-01 4.03988807607 0.123930007563E-01 4.05016768950 0.121274793416E-01 4.06044730292 0.118655507075E-01 4.07072691635 0.116071881473E-01 4.08100652977 0.113523651613E-01 4.09128614320 0.111010554561E-01 4.10156575662 0.108532329435E-01 4.11184537005 0.106088717391E-01 4.12212498347 0.103679461615E-01 4.13240459690 0.101304307310E-01 4.14268421032 0.989630016834E-02 4.15296382375 0.966552939383E-02 4.16324343717 0.943809352594E-02 4.17352305060 0.921396788021E-02 4.18380266402 0.899312796813E-02 4.19408227745 0.877554949586E-02 4.20436189087 0.856120836307E-02 4.21464150430 0.835008066180E-02 4.22492111773 0.814214267519E-02 4.23520073115 0.793737087630E-02 4.24548034458 0.773574192689E-02 4.25575995800 0.753723267625E-02 4.26603957143 0.734182015997E-02 4.27631918485 0.714948159869E-02 4.28659879828 0.696019439691E-02 4.29687841170 0.677393614182E-02 4.30715802513 0.659068460196E-02 4.31743763855 0.641041772607E-02 4.32771725198 0.623311364188E-02 4.33799686540 0.605875065485E-02 4.34827647883 0.588730724694E-02 4.35855609225 0.571876207544E-02 4.36883570568 0.555309397171E-02 4.37911531910 0.539028193994E-02 4.38939493253 0.523030515601E-02 4.39967454595 0.507314296617E-02 4.40995415938 0.491877488589E-02 4.42023377280 0.476718059864E-02 4.43051338623 0.461833995464E-02 4.44079299965 0.447223296970E-02 4.45107261308 0.432883982398E-02 4.46135222650 0.418814086079E-02 4.47163183993 0.405011658541E-02 4.48191145335 0.391474766385E-02 4.49219106678 0.378201492172E-02 4.50247068020 0.365189934297E-02 4.51275029363 0.352438206876E-02 4.52302990705 0.339944439622E-02 4.53330952048 0.327706777735E-02 4.54358913390 0.315723381778E-02 4.55386874733 0.303992427563E-02 4.56414836075 0.292512106032E-02 4.57442797418 0.281280623146E-02 4.58470758760 0.270296199765E-02 4.59498720103 0.259557071533E-02 4.60526681445 0.249061488766E-02 4.61554642788 0.238807716340E-02 4.62582604130 0.228794033568E-02 4.63610565473 0.219018734100E-02 4.64638526816 0.209480125800E-02 4.65666488158 0.200176530641E-02 4.66694449501 0.191106284589E-02 4.67722410843 0.182267737497E-02 4.68750372186 0.173659252992E-02 4.69778333528 0.165279208364E-02 4.70806294871 0.157125994461E-02 4.71834256213 0.149198015578E-02 4.72862217556 0.141493689351E-02 4.73890178898 0.134011446649E-02 4.74918140241 0.126749731466E-02 4.75946101583 0.119707000818E-02 4.76974062926 0.112881724638E-02 4.78002024268 0.106272385667E-02 4.79029985611 0.998774793547E-03 4.80057946953 0.936955137570E-03 4.81085908296 0.877250094276E-03 4.82113869638 0.819644993203E-03 4.83141830981 0.764125286866E-03 4.84169792323 0.710676549749E-03 4.85197753666 0.659284477317E-03 4.86225715008 0.609934884970E-03 4.87253676351 0.562613707134E-03 4.88281637693 0.517306996231E-03 4.89309599036 0.474000921713E-03 4.90337560378 0.432681769098E-03 4.91365521721 0.393335939002E-03 4.92393483063 0.355949946198E-03 4.93421444406 0.320510418649E-03 4.94449405748 0.287004096576E-03 4.95477367091 0.255417831522E-03 4.96505328433 0.225738585422E-03 4.97533289776 0.197953429688E-03 4.98561251118 0.172049544262E-03 4.99589212461 0.148014216754E-03 5.00617173803 0.125834841509E-03 5.01645135146 0.105498918722E-03 5.02673096488 0.869940535412E-04 5.03701057831 0.703079528609E-04 5.04729019173 0.554284339568E-04 5.05756980516 0.423434097604E-04 5.06784941859 0.310408965195E-04 5.07812903201 0.215090109369E-04 5.08840864544 0.137359692626E-04 5.09868825886 0.770986461270E-05 5.10896787229 0.341953533320E-05 5.11924748571 0.853363975439E-06 5.12952709914 0.00000000000 2 3 1 0 0.000000 #orbital l, n, z, is_polarized, population 500 0.105398527511E-01 5.25938652280 # npts, delta, cutoff 0.00000000000 0.390606849774 0.105398527511E-01 0.390578815816 0.210797055022E-01 0.390494142733 0.316195582533E-01 0.390353051191 0.421594110044E-01 0.390155589209 0.526992637555E-01 0.389901823711 0.632391165066E-01 0.389591840802 0.737789692577E-01 0.389225745895 0.843188220088E-01 0.388803663868 0.948586747599E-01 0.388325739194 0.105398527511 0.387792136127 0.115938380262 0.387203038874 0.126478233013 0.386558651821 0.137018085764 0.385859199701 0.147557938515 0.385104927892 0.158097791267 0.384296102596 0.168637644018 0.383433011137 0.179177496769 0.382515962190 0.189717349520 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0.152921355995 1.25424247738 0.150935957167 1.26478233013 0.148977451006 1.27532218288 0.147045831861 1.28586203563 0.145141071781 1.29640188839 0.143263121197 1.30694174114 0.141411909632 1.31748159389 0.139587346409 1.32802144664 0.137789321380 1.33856129939 0.136017705652 1.34910115214 0.134272352325 1.35964100489 0.132553097226 1.37018085764 0.130859759661 1.38072071039 0.129192143149 1.39126056315 0.127550036171 1.40180041590 0.125933212911 1.41234026865 0.124341433997 1.42288012140 0.122774447236 1.43341997415 0.121231988346 1.44395982690 0.119713781683 1.45449967965 0.118219540968 1.46503953240 0.116748969994 1.47557938515 0.115301763333 1.48611923791 0.113877607040 1.49665909066 0.112476179340 1.50719894341 0.111097151308 1.51773879616 0.109740187542 1.52827864891 0.108404946824 1.53881850166 0.107091082771 1.54935835441 0.105798244475 1.55989820716 0.104526077134 1.57043805991 0.103274222666 1.58097791267 0.102042320321 1.59151776542 0.100830007271 1.60205761817 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0.199818791595E-02 4.77455329625 0.194431806145E-02 4.78509314900 0.189100070515E-02 4.79563300175 0.183823157369E-02 4.80617285450 0.178600642889E-02 4.81671270725 0.173432106738E-02 4.82725256000 0.168317132025E-02 4.83779241276 0.163255305263E-02 4.84833226551 0.158246216332E-02 4.85887211826 0.153289458446E-02 4.86941197101 0.148384628116E-02 4.87995182376 0.143531325109E-02 4.89049167651 0.138729152422E-02 4.90103152926 0.133977716239E-02 4.91157138201 0.129276625901E-02 4.92211123476 0.124625493874E-02 4.93265108752 0.120023935710E-02 4.94319094027 0.115471570019E-02 4.95373079302 0.110968018434E-02 4.96427064577 0.106512905582E-02 4.97481049852 0.102105859046E-02 4.98535035127 0.977465093439E-03 4.99589020402 0.934344898882E-03 5.00643005677 0.891694369609E-03 5.01696990952 0.849509896826E-03 5.02750976228 0.807787899824E-03 5.03804961503 0.766524825692E-03 5.04858946778 0.725717149031E-03 5.05912932053 0.685361371666E-03 5.06966917328 0.645454022371E-03 5.08020902603 0.605991656588E-03 5.09074887878 0.566970856159E-03 5.10128873153 0.528388229013E-03 5.11182858428 0.490240409074E-03 5.12236843704 0.452524055740E-03 5.13290828979 0.415235853789E-03 5.14344814254 0.378372513081E-03 5.15398799529 0.341930768312E-03 5.16452784804 0.305907377497E-03 5.17506770079 0.270299126893E-03 5.18560755354 0.235102823232E-03 5.19614740629 0.200315298113E-03 5.20668725904 0.165933406682E-03 5.21722711180 0.131954027363E-03 5.22776696455 0.983739976710E-04 5.23830681730 0.651903645429E-04 5.24884667005 0.324000381015E-04 5.25938652280 0.00000000000 # KBs:__________________________ 0 1 3.1124391616271629 #kb l, n (sequence number), Reference energy 500 0.467681875683E-02 2.33373255966 # npts, delta, cutoff 0.00000000000 1.46879316951 0.467681875683E-02 1.46879389347 0.935363751367E-02 1.46880217447 0.140304562705E-01 1.46881603315 0.187072750273E-01 1.46883550875 0.233840937842E-01 1.46886063489 0.280609125410E-01 1.46889143935 0.327377312978E-01 1.46892794406 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0.575446148381E-05 2.31502528463 0.121748718802E-04 2.31970210339 0.689811142251E-05 2.32437892215 0.760966325384E-05 2.32905574090 0.574069387240E-05 2.33373255966 0.00000000000 1 1 0.8565467961527392 #kb l, n (sequence number), Reference energy 500 0.467681875683E-02 2.33373255966 # npts, delta, cutoff 0.00000000000 2.33082309636 0.467681875683E-02 2.33078304884 0.935363751367E-02 2.33066277375 0.140304562705E-01 2.33046257235 0.187072750273E-01 2.33018266143 0.233840937842E-01 2.32982326272 0.280609125410E-01 2.32938460290 0.327377312978E-01 2.32886691364 0.374145500547E-01 2.32827043140 0.420913688115E-01 2.32759539760 0.467681875683E-01 2.32684205847 0.514450063252E-01 2.32601066502 0.561218250820E-01 2.32510147298 0.607986438388E-01 2.32411474283 0.654754625957E-01 2.32305073966 0.701522813525E-01 2.32190973321 0.748291001093E-01 2.32069199776 0.795059188662E-01 2.31939781218 0.841827376230E-01 2.31802745978 0.888595563798E-01 2.31658122833 0.935363751367E-01 2.31505940999 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