 2mocoef
header
                     4
MO-coefficients from mcscf.x                                                    
 with dummy occupation 1.0 for active orbitals                                  
 total ao core energy =   32.927744537                                          
MCSCF energy =     -77.835768158                                                
                     1
                    36                    36
 A  
mocoef
(1p3d25.15)                             
    2.440375861070258D-02    8.862143818624370D-04    4.649464479716068D-03
   -5.198205827531517D-11   -2.263785901209436D-13    1.058982538622573D-03
   -1.118939315572570D-10   -4.155551346714637D-13    2.355377191986183D-03
   -4.981926882633788D-14   -6.516634220672761D-14   -1.248153005999325D-04
    2.506690946139902D-11   -9.645307102387686D-06    9.961931063560919D-01
    2.367713085684251D-02   -1.465151864523179D-02    9.084107979911389D-10
   -6.866940655157507D-13   -3.908843074339933D-03    3.703567725737291D-10
    2.147310073365223D-12   -2.526704403573406D-04    1.537307105395817D-12
   -5.356196068556777D-13    2.175236163985192D-04    5.072523806315318D-11
    7.551696874378769D-05   -2.598506855426240D-04   -1.605023725968590D-04
   -1.618872869386391D-03    1.760189788828223D-03   -1.618873915075045D-03
    1.760189016041825D-03   -2.598505659695951D-04   -1.605022019452303D-04
   -9.949113787301529D-01   -2.646501198025699D-02    1.258631702563300D-02
   -1.107038663246823D-10    1.485913943648339D-13   -2.781590024924278D-03
    2.446190182268861D-11   -9.371011304477147D-13    2.825007627832853D-04
    3.893634367367977D-13   -5.203190301853491D-13   -2.174946090761566D-04
   -4.037222902530679D-11   -1.578387990148561D-04    2.597855852908532D-02
    2.990449242538597D-04   -4.933253577358169D-03    8.191431975385210D-11
    7.826873388312257D-14    1.454777004843122D-03    5.241462032213164D-11
   -2.640002190142798D-13    2.376811003332804D-03    2.857961950115523D-13
    1.507319227660134D-14    1.150851184977280D-04   -3.491662961093883D-12
    2.145101224407428D-05    3.233926372237099D-04   -2.363687556490368D-03
    3.428267087597655D-04    3.132849213430157D-04    3.428266408075877D-04
    3.132848407173424D-04    3.233928595897094D-04   -2.363687441405090D-03
   -4.214264906478855D-03    6.430732143132522D-03   -5.751635210692325D-02
    2.788821613538917D-09   -1.520154268112772D-11    6.973010971736775D-03
   -8.682123719622777D-09   -1.186308803846642D-11   -2.878259237886108D-02
    3.723450056574892D-12    2.269929438193509D-12    1.892603225209128D-03
    3.032657684270780D-09    2.774017988870984D-04   -1.695955455660311D-01
    3.429276227046846D-01    3.369510885215593D-01    8.738994977934578D-08
   -1.603471585789201D-11    2.133416132430561D-01    4.748561562351126D-08
   -5.368140578504834D-12    8.129197539309349D-02    5.255935592269740D-12
    2.426734265939797D-12   -1.543947776086400D-03    4.609234170932004D-09
    1.347571034732512D-02    1.197463515171641D-03    6.354241252844604D-03
    2.011063675127942D-01    9.947426506556560D-02    2.011062774863359D-01
    9.947419926678537D-02    1.197471568799877D-03    6.354253153032064D-03
   -1.655338431051272D-01    3.219088823491510D-01    3.104505101920933D-01
   -2.227967614214718D-08   -1.810516484192941D-12   -2.484215400888031D-01
   -6.216696608599524D-09    4.468789230098856D-13   -8.821088787749458D-02
    9.666475792334118D-13   -4.247289881658077D-12   -1.774751991920047D-03
    2.747426622670822D-09    1.307305113068815D-02    1.033952894213098D-02
   -2.193902643144808D-02   -7.521095495179760D-02   -3.033036350389865D-09
   -4.625770058959555D-12    1.508729513335699D-02   -3.440724031771662D-10
   -8.035420884456541D-12    3.333411589570279D-02    2.317940423139745D-12
   -3.792201784867275D-12    1.305834740235915D-03    4.983417715961553D-10
   -6.378338796865435D-05    2.045731375839379D-01    1.170282462659168D-01
   -2.784951212430980D-03    7.645397792969592D-03   -2.784949559064208D-03
    7.645397164477765D-03    2.045731669397719D-01    1.170282675669256D-01
    7.836783870582741D-09   -1.472801177988135D-08   -1.737463475223143D-08
   -4.467499432886783D-01    2.302527714245762D-11    9.504425436563661D-09
   -2.241895856742578D-01    2.040550862792016D-11    1.317198612975676D-09
    3.130908644335306D-13   -1.072944459172354D-12    5.224105531081540D-10
    2.945531928830441D-02   -1.175882102371744D-09   -2.193985772910051D-09
    4.454858196959104D-09    1.189218091119105D-08   -2.096672840049166D-02
    1.568553074089714D-11   -1.782461972598518D-10    3.568178253420224D-02
    1.465294911183058D-11   -3.203292515823191D-09   -1.096544210498606D-12
   -4.027139168887709D-12   -1.903994718367968D-10    1.510619025690258D-02
    1.029151979561018D-10   -2.411567841970398D-01   -1.894544341270425D-01
    1.572969639047012D-02    2.843056929588911D-02   -1.572969275687250D-02
   -2.843056807392421D-02    2.411567601410508D-01    1.894544128445938D-01
    1.639323549759462D-09   -2.977656332329539D-09    7.657018162626512D-09
   -1.676042221112422D-03    3.622548370281484D-11   -7.138442216488153D-09
   -5.174775844080649D-02    2.720280053495842D-11    2.857102509357663D-09
   -9.126011295769178D-13    5.870414868199066D-12   -3.830089454085646D-10
    1.642868544667684D-02    2.185514182204507D-11    3.139090952422847D-08
   -6.845163976987454D-08   -6.003959832830373D-08    4.475237567854267D-01
    4.417126751706772D-11   -4.286832238553190D-08    2.338361412602222D-01
    4.006210301951874D-11   -1.474286418143469D-08    1.133130008249839D-12
    1.804274836912679D-12   -2.303377483471504D-10    3.115887869775914D-02
   -2.038521284768522D-09   -2.738233991083181D-02   -3.555897209904507D-02
    2.444481315006779D-01    1.797227266206905D-01   -2.444482035060825D-01
   -1.797227654692073D-01    2.738234184725051D-02    3.555897070686000D-02
   -1.155636109044314D-01    2.252949810579842D-01    1.314618658514691D-01
   -1.346083567899173D-09    2.992227241792677D-11    3.825148080841024D-01
   -2.958734145942916D-09    2.245986537773065D-11    1.135682741138309D-01
    4.920551866872812D-14    1.308576098001507D-12    6.621567036609616D-03
   -4.197734249563147D-10   -1.512858813807929D-03   -9.880433070913665D-02
    1.938312237315285D-01    1.001130183002107D-01    8.607282549012011D-10
    4.172233529361948D-11   -4.044128352246224D-01    1.192244967009892D-10
    1.734087388261982D-11   -1.272427258279792D-01   -2.468190798480705D-12
   -2.318977123767251D-12    6.922373416713871D-03    1.175221026425039D-09
   -2.717443445937079D-03   -3.722379934240940D-02   -6.228181413920805D-02
   -5.369642540757616D-02   -6.563461884469544D-02   -5.369643289103221D-02
   -6.563462193648355D-02   -3.722380147987545D-02   -6.228181436722699D-02
    1.465386628903125D-11   -3.689062721068670D-11   -1.231525391354139D-10
    9.884440392056528D-12    3.792833680075950D-01   -6.352095011998777D-12
    7.746134309723796D-12    2.972293097045965D-01    4.613971759399815D-11
   -1.159623900440113D-10    2.835051511536758D-02   -1.739363457466764D-12
   -1.583441414566855D-12    5.712782627637327D-13    9.834467317199032D-12
   -3.296207795559895D-11   -1.036617459675706D-10   -4.946322204336978D-11
    3.671580036217890D-01    2.138240945685375D-11   -2.751707495989555D-11
    3.220164478559367D-01   -2.773919624804322D-11    3.901047880155070D-10
   -2.867340587744261D-02   -9.737109164968830D-13   -3.934546722001151D-13
    2.047645316914960D-12    2.813452834699306D-11    1.361280523135500D-10
   -6.273422038109309D-12    6.742073868737624D-11    4.763624590435912D-11
    1.032740300155136D-10   -2.062138235226518D-12    5.897690913281570D-11
    9.354390902899858D-12   -6.223617524150603D-11    6.519104623236747D-12
   -7.469665150961606D-11   -4.127827238202436D-01    7.013605728129535D-11
   -1.465376867756794D-10   -6.388851675535597D-01    2.175440676516054D-10
    4.897145983808270D-10    1.319267443466746D-02   -2.643508169575842D-12
   -1.385952645690720D-11    1.202393736145038D-12    1.265021740888471D-11
   -3.053270057139105D-12   -3.078138147729260D-10   -9.112746967085332D-11
    3.933220767027206D-01    1.218384173449209D-11   -2.013639860369528D-10
    6.518339815567944D-01    9.301482112183910D-11    4.862094691255758D-10
    1.585595982366324D-02    1.454199648026191D-12    2.387454322465638D-11
   -7.799641146485370D-14    2.613223798440792D-11    3.972721489154664D-10
    3.293040918515858D-11    3.095861480246378D-10   -9.795264703911006D-12
   -2.100470757949492D-10   -1.489207076422171D-11   -3.103864387702344D-11
    1.031424015267904D-01   -6.017986887859798D-01   -5.371187566809333D-01
    1.383420237841159D-08   -4.210728764251630D-11   -8.431099596186236D-01
   -1.062383036400760D-08    1.392255819083126D-11   -3.224797023209310D-01
   -7.500506391168367D-12   -1.089400587616190D-11   -5.062744133628241D-03
   -9.075979124003044D-10    4.888896054416935D-03   -9.870273844801636D-02
    4.657877091940437D-01    5.736286651649817D-01   -3.177289821989373D-09
    5.803489619770213D-11   -8.021338521631961D-01   -8.271997412833721D-09
   -1.804332387956430D-11   -4.451414667872651D-01   -3.163495368977017D-12
    1.957715823370248D-11    2.903695305564811D-03    9.078792969593846D-10
   -6.568128430045543D-03    1.678005461723465D-02   -1.777450307825801D-02
   -7.439648989563879D-03    4.270446393912696D-02   -7.439659251815793D-03
    4.270448086965057D-02    1.678005696975481D-02   -1.777451585442219D-02
    1.093563726222319D-02    6.848535534010660D-03    1.455064938559881D-01
   -7.042202761836397D-09    2.542853897744741D-12    7.951677578317022D-04
    4.506828456227102D-08   -1.114865789769462D-11    8.993782634124957D-02
   -1.201027814146259D-11    6.550528728521111D-12    7.108672678491537D-04
    1.951906481474030D-08   -5.621875796816932D-04   -1.317433531790989D-01
    8.601104902680836D-01    8.717769826760569D-02   -2.362965650588728D-07
    1.937577792292323D-11    5.490864896340699D-01    1.191131095434348D-07
    5.966114432008908D-11    2.476029027047300D-01    4.311645765201202D-11
   -7.309936328462361D-12   -2.182255078148905D-02   -9.143441767553264D-08
    6.446465641487344D-02    9.507406769034575D-03    3.837728128576926D-02
   -5.576856147899280D-01   -3.539511570924143D-01   -5.576856549434117D-01
   -3.539513445819065D-01    9.507444085667954D-03    3.837736038363086D-02
   -4.505284109534615D-09    7.816171448893251D-08   -7.656939598775651D-08
   -1.066626549751597D+00    7.553910508215248D-11   -6.464740137790764D-08
    1.508244530041600D-01    4.392556702051652D-11    3.851585844342718D-08
    7.034820814791370D-12   -9.469131277019612D-12    6.837778379303166D-10
    1.466320740733403D-01    4.889184329055031D-09   -2.779575151078618D-09
    1.694191397308381D-08    1.203538473095414D-08    4.823037535644562D-02
   -5.591953413256443D-11   -4.722087255872708D-11    1.080176632612426D-02
   -8.091276244424557D-11    6.128447878560986D-09    8.656586105125200D-13
    8.255190467065300D-13   -6.388525193068153D-10   -1.517029867353336D-02
   -1.108634674401419D-10    3.577068586803707D-01    3.681989349998533D-01
   -6.018914640959957D-04   -3.120102318635982D-02    6.018780664679477D-04
    3.120099257001060D-02   -3.577069172121154D-01   -3.681988828586788D-01
    1.247310753632427D-01   -9.562083005794005D-01    1.520817265613621D-02
   -7.053173179548132D-08    2.107524029735869D-11    6.197324668362288D-01
    4.429131985426819D-08    6.875263852959552D-11   -3.083676944838679D-03
    5.218487106148075D-12    3.867869058141108D-12   -3.761914467168690D-04
    1.365175924985952D-08   -3.625809650965423D-02   -3.819391028706196D-03
   -3.083096275920715D-02   -3.664632434552439D-02    1.733874089033145D-09
   -7.089300451228322D-11   -1.053359665808206D-02   -7.076424114433576D-09
   -1.060289494682029D-10    2.294114858870080D-02   -2.121802879798673D-12
    7.943439814427509D-12    4.308298755703893D-03   -3.310240578820651D-09
    9.098692098469466D-04    3.726636423257266D-01    3.852091741780427D-01
   -8.222352988016667D-03   -5.289427595211147D-03   -8.222354124690473D-03
   -5.289422843921796D-03    3.726635817458070D-01    3.852092356266182D-01
    1.880549067499791D-09   -9.957338361240283D-10    8.217860768207715D-08
   -1.776723248776379D-02   -5.213913001408260D-11   -2.704607586551973D-09
    3.759323016716176D-02   -5.942642064716260D-11    4.383253794637715D-08
   -5.642022768473727D-13    6.973936760084549D-12   -8.577149886462365D-10
    1.688877996511948D-02    6.000079344794103D-10   -2.643456309604098D-08
    1.425183889916723D-07    3.516530514250249D-08    1.052788456361222D+00
    1.648143784228483D-10    6.473778250521739D-08   -9.300726889149100D-02
   -2.190885393962054D-11    1.364081013513991D-07    1.339790122384475D-11
    5.302615488804601D-11   -4.684564739212722D-09    2.431482429223396D-01
   -1.538452338301450D-09   -1.962340507721673D-02   -2.831837059033643D-02
   -5.253452028955578D-01   -2.356117158086719D-01    5.253449432792906D-01
    2.356115491824697D-01    1.962340691849827D-02    2.831838947664642D-02
   -1.635454687027793D-03   -6.188274264679119D-02    1.321210184953041D-01
   -3.027240691397107D-08    8.409611221607522D-11   -5.559666419792979D-01
    2.141720812873582D-07   -5.076135690142265D-11    2.419962164806809D+00
    4.388646523782773D-12    5.246355957709378D-13   -7.299435755152823D-03
    1.190016553204337D-08    1.480915757661279D-02    2.306995886768893D-02
    1.451197503869502D-02   -2.243529577506771D+00   -4.111731323884623D-08
   -9.828905106227503D-12    3.276852589557014D-01    1.031322167061313D-07
   -5.682054903256181D-11    1.568592570477649D-01    1.621348815237769D-11
    1.941026034770770D-12   -2.340637357960784D-02   -1.890370818071665D-08
   -1.718878596120591D-03    6.416663986042136D-02    8.344134585764613D-01
   -1.119671397808774D-01    4.282486300903198D-01   -1.119670325550729D-01
    4.282487133317734D-01    6.416672150091453D-02    8.344138012470022D-01
    2.927152135671324D-08    2.715532761835098D-07   -6.656464124394113D-06
   -4.436352504771659D-01    9.873712529768063D-11    3.789711284196615D-07
    1.609025215180116D+00   -2.769403181412570D-10   -5.492324837865570D-06
    1.683610970905089D-12    3.595712780419907D-12   -6.677464800312286D-08
    5.985881732174694D-02   -3.358500722769905D-08   -3.158936611107161D-08
   -2.310352132907616D-07    4.721112784917808D-06   -4.344061382572443D-01
   -7.494631524259244D-11    1.426485995052117D-06    1.066044928358773D+00
    2.567839295097792D-10   -7.918335605259658D-06    1.513741833495089D-12
   -7.594205800216590D-12    3.266419577228178D-08   -6.924918851309983D-02
    6.092278084413238D-08   -1.806545937566040D-01   -1.093860256285398D+00
   -1.852872679448131D-01   -7.055414943696077D-01    1.852882136029262D-01
    7.055448983500063D-01    1.806538605393315D-01    1.093858705552116D+00
    1.230234913035991D-02    8.282490499900536D-02   -2.676288490435947D+00
    1.145583007891573D-06   -7.926155694364829D-11    1.056148956098648D-01
   -4.482287746509622D-06    7.115887361256333D-11   -2.063257598222169D+00
   -5.729811987911057D-12   -2.005783055414397D-12   -2.872104644870168D-02
   -1.475469583509439D-07   -1.329029828348272D-02   -2.026738995979314D-02
   -1.666578374782527D-01    2.106677987140558D+00    1.012955734363889D-06
    9.231735979414163D-13    6.095848743684202D-01   -1.909073831436062D-06
   -9.655399435133378D-12   -3.097721924268162D+00    3.245127090008709D-12
   -3.388574788688946D-12    1.120271844144811D-02    1.704608240183185D-07
    2.556707968070747D-02   -1.475534409074627D-01   -2.451740132213190D-01
    2.187557927380702D-01    4.999971740550527D-01    2.187547386041888D-01
    4.999949479590100D-01   -1.475542945548813D-01   -2.451800416333327D-01
    2.091209229024520D-09    4.062210767060110D-08    4.614448633651342D-07
    3.392671047490983D-01   -4.044773521773425D-10   -7.531191045474151D-08
   -2.483086927912056D+00    2.704027200370848D-10    7.008915529625673D-07
   -5.492015663693728D-13   -2.937198387492515D-11    6.624210218163110D-09
   -1.343964832998823D-02    8.328928239775822D-09   -6.296844631834869D-09
   -1.819129223997466D-08   -9.488057964750209D-08   -4.624345169251000D-01
   -4.817222808180699D-10   -1.458241141126296D-07    3.086926292024916D+00
    4.836365485333640D-10    8.851095009045151D-07   -1.121958159547491D-12
    2.351100814209468D-11   -4.534669589730678D-09    1.544292214601372D-02
    9.475689394570410D-09   -1.088514767173800D-01    1.558650769934572D+00
    3.398416226898188D-01   -2.389545560853835D+00   -3.398414229128203D-01
    2.389544448311628D+00    1.088516488231887D-01   -1.558650398001123D+00
    3.330618957216946D-12    3.254498559608070D-11   -2.061282897880803D-10
    2.191679966970341D-10    7.426802979676618D-01    4.056668793907879D-11
   -1.471882850902960D-09   -6.533580204885359D-01   -2.431645523710918D-10
    3.845138390096187D-11    6.544403128208424D-02   -8.242228604028512D-13
   -1.706135738700456D-11   -6.241817468203610D-13   -2.521011673715669D-12
    5.415534244873062D-12    2.560239031365253D-10   -3.383700410022354D-10
    7.453305602373276D-01    1.632111623147961D-11    1.826416563960769D-09
   -6.287201905083757D-01   -1.532770702836137D-10   -2.972198215546504D-10
   -6.540309735230883D-02    2.291932271998502D-12    9.967700960134339D-12
    4.271140587110176D-12   -5.507431298494346D-11    8.511594141404416D-10
    2.629408907959238D-10   -1.421739560052185D-09   -2.198912514940455D-10
    1.383462802992221D-09    3.014044574990736D-11   -9.180575146541440D-10
    2.470401309740111D-02    5.835749834032294D-01   -1.219201109510775D+00
   -3.013899872751783D-07    7.911732909926468D-12   -1.632206129304552D-01
    1.597481477072724D-06   -4.775131346530460D-12    9.651907842408962D-01
    1.511572462859093D-12   -3.199462647511298D-12    4.217290626874620D-03
   -3.701558702418932D-08    2.665873022005870D-02   -1.219822262974554D-02
   -7.422261312446068D-02    8.647727286567060D-01    7.027803938834401D-08
   -2.176675360351970D-11   -1.689129557764616D-01   -8.040216224374204D-07
    3.454770041617507D-11    7.269331985797044D-01   -2.055738016659009D-11
    6.082980547251662D-12   -1.274258123601490D-03    3.213037601612088D-08
    5.449354486995905D-02    1.800787412955711D-01    7.059936546796497D-01
    6.259342222237114D-01   -1.321766595360130D+00    6.259341295383506D-01
   -1.321767256248184D+00    1.800783673208526D-01    7.059962167491627D-01
   -4.163434282742322D-02   -1.157076381097009D+00    2.637284064543741D+00
   -3.729921722706321D-07    1.974792337206085D-10   -9.064083060471824D-02
    1.562951358947244D-06   -2.891132044759140D-10    8.390023026896300D-02
    4.920531513625539D-12   -6.379445791402805D-12   -1.677122411876080D-02
   -8.052997671451193D-08   -2.497201880906903D-02   -2.395754596209160D-02
   -1.200028347885783D+00    2.102119464730162D+00   -7.747812570297974D-08
   -1.604491356559990D-10   -1.488919213186528D-02   -1.926264011151225D-07
    2.914727932551557D-10    9.290363045932427D-01   -1.928256831941677D-11
    6.075213438252171D-13   -1.746437501964570D-02    7.580786679274739D-08
   -1.562161348651374D-02   -3.444743709671504D-02   -7.571210327104309D-01
    1.225490057001784D-01   -1.260174217364283D+00    1.225484962618991D-01
   -1.260173563908975D+00   -3.444812934113057D-02   -7.571181217940007D-01
   -1.483290291512906D-11   -3.068150403900954D-10    9.763987774320240D-10
    2.764926243596491D-10   -7.834939130681208D-01    7.956935920580710D-12
   -1.335694308177052D-09    1.113224660482617D+00    1.554036024517744D-10
    2.261763562030750D-10    2.173430273520416D-02   -1.438890002731943D-12
    1.083559069691860D-10    2.675902597318986D-12    5.040718807154211D-13
   -2.542559524073786D-10    2.125805608689145D-10   -1.578875998179019D-10
    7.969999620136801D-01    4.017710320232987D-11    6.911453108457276D-10
   -1.112999584885093D+00    3.348260218704156D-10    1.619195524095918D-10
    2.131310115328916D-02   -7.723309951659694D-12   -1.075364970199928D-10
   -2.545198404125683D-13   -4.511472625337672D-10    1.160270030636943D-09
   -3.784801134032157D-10   -6.070389279814203D-11    4.330380554371543D-10
   -4.924524125744770D-10    6.324914881532114D-10   -1.795644659619836D-09
   -1.793458823762979D-08   -6.320100273198800D-07    1.439186108512631D-06
    3.712829950877500D-01    7.659312174828515D-10   -7.286996441467383D-08
   -1.517663311597264D+00   -1.003259204603334D-09    2.054883959151833D-07
    7.983396994610606D-14   -2.368288599605506D-11   -1.048667565784556D-08
    1.374626271028801D-01   -5.635617437602631D-09   -1.204600417259582D-08
   -8.888014539351399D-07    1.834734737828407D-06    2.980008654544637D-02
   -7.299213978863932D-10   -1.072953248296030D-07    2.204426200258119D-01
    9.548444322193292D-10    7.918014977552368D-07    2.884726931949325D-12
   -1.624492729241157D-11   -1.131524332107140D-08   -1.245268860592603D-01
    1.324828167354512D-08   -5.526024816651350D-01    1.665989915689329D+00
   -4.412458401345718D-01    5.619091569450440D-01    4.412465785265415D-01
   -5.619117849702614D-01    5.526026575986320D-01   -1.665990725611842D+00
    8.177242079826473D-03    5.694218990662104D-01   -2.037431295797366D+00
    1.020856420251769D-08   -9.087644024808455D-11   -1.802430528351465D-01
    3.337177944871446D-09    1.633601822811711D-10    4.190184502063623D-01
   -5.838711631767997D-12   -1.917409033231934D-12    6.759755120374335D-03
    2.669065821860775D-09   -6.671983482375668D-02   -1.264598549556350D-02
   -4.631932051160484D-01    1.363555340239033D+00   -3.742426597470354D-08
    6.885045763637101D-11   -1.581890925535319D-01    7.286111789503786D-08
   -1.664265197477769D-10    4.503029267062333D-01   -1.806144723570932D-12
    1.704208692942703D-12    3.966071872118090D-03   -6.462285393948911D-09
   -1.486792261983720D-02   -6.914978546751031D-01    1.497593797859856D+00
   -5.519659358297463D-02   -5.583320361256705D-01   -5.519653331171904D-02
   -5.583320296709994D-01   -6.914977364237817D-01    1.497593734886526D+00
    7.695958381883558D-02    1.187801339044159D+00   -5.060551946386886D+00
   -3.534467827146654D-09   -9.254961086525362D-12    4.805674618003913D-02
    9.234378492937049D-08   -2.126338924128131D-11   -1.905710213119580D+00
    1.201619116406922D-12    2.632935245107226D-11   -1.337203865861163D-02
    3.880192694951907D-09    6.355223749203083D-02   -7.365878501810026D-02
   -1.416212567408592D+00    5.394400486708750D+00   -1.711685199959652D-08
   -5.004605801261903D-12    1.818008305249853D-02   -6.960424790707117D-08
    2.312142837434644D-11   -1.859615276850944D+00   -4.461337655529135D-12
   -1.601475984217460D-11    1.047388587438440D-02    1.161185951859489D-08
   -6.415607644578100D-02    3.646739100444731D-01    1.324119659541990D-01
   -3.237400621451270D-01   -2.605837724959679D-01   -3.237401201213105D-01
   -2.605837812971436D-01    3.646739878204213D-01    1.324119985708812D-01
   -5.365518685135894D-09   -8.028374314665314D-08    4.436287177876269D-07
   -2.554777556439766D-01   -1.193741628785491D-11    4.721766147173607D-09
    2.927149264756732D+00    9.559233972454694D-12    3.190344162869873D-07
   -1.397555165281550D-11   -1.826730620290949D-12    2.431592495970064D-09
    1.703814373318068D-01   -9.320625784600050D-09    2.068363420556999D-09
    1.350535625778084D-07   -5.614851089851307D-07    3.240668822541923D-01
    2.056375808401469D-11    3.343590558515357D-08   -3.038740427204082D+00
   -2.209160368817513D-11    2.855921806436325D-07   -1.164443331672725D-11
   -7.097701784219017D-12   -1.034053965718925D-09    1.320577402869887D-01
    3.849075422590424D-09   -6.508394463295500D-01   -8.288573434011987D-01
    6.285103656743817D-01    9.123657361281227D-01   -6.285104041117251D-01
   -9.123656960330918D-01    6.508394248797768D-01    8.288574220552645D-01
   -5.323032428949302D-13   -4.520860518896089D-11    1.701466346070953D-10
   -1.437008949115904D-11   -1.816620245305577D-01   -1.901947848386849D-11
    1.405219450730973D-11    3.297160114930988D-02    8.056395085191825D-11
    1.032948899295769D-08    6.210429255330165D-01   -4.566414177523415D-12
    1.094994060856599D-11   -5.117500329678621D-12    1.254289070871733D-12
    4.841661922804099D-11   -1.682319416418213D-10    6.696704704607781D-11
   -1.800034372875726D-01   -3.927912524314938D-11   -9.058728799794459D-11
    3.325739750230413D-02    9.305203682999303D-11    4.241630762390317D-09
   -6.226869122250409D-01   -6.044740370033374D-12   -4.156440120582518D-11
    5.890374540820505D-12    2.876703824087645D-12   -2.493492128839289D-12
    3.391016497546050D-12    3.965741556526413D-11    2.426263577332313D-11
   -5.140789841638209D-11   -2.130755353500985D-11    9.225110685129330D-12
    2.192805456510033D-12    2.078309549133703D-11   -7.537564273857537D-11
    2.360756683470345D-12    2.426714452366708D-09    4.513559592824477D-12
    4.993706182496641D-11   -2.078050692334039D-10   -4.010582668626586D-11
    6.790190492907845D-01   -8.913610324446818D-09    4.423179829251834D-13
    1.435408730217134D-12   -1.616287683494588D-11    3.407861676149685D-13
   -5.698494913183669D-11    1.458129159110941D-10   -4.757116824219166D-12
    1.568440390925659D-09   -2.884048416190581D-11   -5.210843874893828D-11
   -8.753033228953228D-10    1.553077878810114D-12    6.873357613600483D-01
    4.301703694269022D-09   -3.157558826605236D-12    5.883190863611851D-12
    1.859209245425577D-11   -1.286360394266997D-12   -2.045638693794450D-11
    2.102416472613978D-11   -1.868323756316849D-11   -1.127094720148787D-11
   -5.219935249286165D-11    2.535115699707783D-11    1.221663386117850D-11
   -3.033575463325720D-09    1.596498978565044D-08    3.925570782991663D-08
   -1.869998163136482D-02   -4.751888685971790D-11    1.223651126106199D-08
   -3.307178248627365D-01   -9.998236348563907D-13   -1.023454506915907D-07
    2.982531575033505D-11   -2.676763337490821D-11   -2.950095413955981D-09
    6.419581294085613D-01    4.592014160659769D-08    7.679364154173366D-10
   -9.890373006001012D-08    2.364606668494887D-07    8.028804054058848D-02
    7.823975338803030D-11   -4.300424714842424D-08   -4.396393931548129D-01
   -7.748228648261655D-12    1.000756706521083D-07   -2.393935909709205D-11
    2.665809432458397D-11   -4.481755953045815D-09   -7.412725614797808D-01
    6.956854530322895D-08    4.073400192561249D-01   -5.718874308296137D-02
    3.761764571136873D-01    1.948485051250068D-02   -3.761765850042174D-01
   -1.948492458321753D-02   -4.073401405307442D-01    5.718870847611870D-02
    8.815167730001975D-13    1.744505766451279D-11   -3.710403118668298D-11
    5.707269814761406D-12    7.728635032176234D-10   -1.326743645526471D-11
    1.463113419975709D-11    7.593551595871876D-10    5.836334451792730D-11
    7.375872612196013D-01   -8.062773358417813D-10    5.195558608982032D-12
   -2.317058730160835D-11   -3.002956878170321D-11   -1.516091331887559D-12
    9.534240781895436D-11   -1.900357425156880D-10    8.224878990285238D-12
    1.025183670389659D-10    4.409214340235615D-11    9.607137370510733D-12
   -6.663815145637599D-10   -5.537595620100449D-11   -7.298433998939747D-01
    5.989632476884982D-09    1.770385341942470D-12    2.982055262093660D-11
   -5.024456279687735D-11    2.714090102202809D-12    2.383505237351723D-11
   -5.475221328276326D-12    4.957387326803478D-11    3.135494691631303D-11
    4.754585013384999D-11    3.951279018974214D-11    2.040801456912982D-11
   -1.678368967930880D-02   -2.543532425442568D-01    5.800394294185707D-01
   -2.382938768258383D-09   -1.703995303042108D-12    3.357575022644877D-03
    8.349518541862797D-08    3.790769975904974D-12   -2.919676723345678D-01
    7.745520890857960D-11   -5.988597359018255D-12    2.022308335833297D-02
   -1.134188408951315D-07    3.456161268126361D-01   -1.056873442230252D-02
   -3.631069696279111D-01    7.734567260543272D-01    8.220312335310274D-09
   -1.047760453221557D-11   -2.080601301856411D-02    4.487201950222442D-08
   -7.005822705122996D-12    2.601711315660097D-01   -8.532497722040737D-11
   -5.841614184954097D-12    1.373185877274218D-02    1.119739945415604D-07
    3.815415097708173D-01   -3.160051490984156D-01   -1.156346239642131D-01
   -3.017673194267415D-01   -1.404389097351747D-01   -3.017672062472353D-01
   -1.404388999875208D-01   -3.160050032029803D-01   -1.156346283579608D-01
   -9.251909699897467D-03   -4.872268070534165D-01    2.657924913107683D-01
   -5.128313302428076D-09   -1.450996678145379D-12   -3.348198895909370D-01
   -6.838493647133544D-09    1.853453804423464D-12    4.389465862734283D-01
   -1.379658361730736D-11    3.239188467225135D-11    1.949828556894863D-01
    3.035297269241757D-08   -1.131185536559315D-02   -1.288914665039010D-02
   -3.696856314469500D-01    5.659486449524998D-02   -8.898920767764307D-10
   -1.966755239380995D-12    3.515994912214435D-01    1.981391258418218D-09
    5.323153514607020D-12   -4.198183590649804D-01    3.013574868756383D-11
   -1.603005596717386D-12    2.043164009930687D-01   -2.862532656469126D-08
   -6.867691844921925D-02    6.709774466369083D-02   -3.529381574177917D-02
    8.647286832634390D-02   -2.309487155781682D-02    8.647283604548828D-02
   -2.309484999683223D-02    6.709768976251793D-02   -3.529377465666305D-02
    2.943721112224604D-02    3.612498797211727D-01   -1.301624436382707D+00
    9.164562066483761D-09    5.632356721438426D-12    3.486489191694058D-03
   -8.425797852968870D-08    3.944395127914382D-12   -1.367107027437311D-01
   -1.455473035061691D-11    5.050900179149211D-11    3.200976800930481D-02
   -1.445881228289142D-08   -4.133489186896311D-01   -2.352528454746836D-02
   -4.541331956912441D-01    1.288119977488843D+00    1.122158564073594D-08
   -4.958104448449250D-12    2.829587400269300D-02    7.524412323328626D-08
   -5.373301741376780D-12   -2.355354490741950D-01   -4.583549540410509D-11
    6.023990785627830D-11   -3.891831972759791D-03    2.587904703063158D-08
    3.751415697693058D-01    4.166963475432477D-01    1.780630547556333D-02
   -3.330427379725368D-01   -2.396158731523666D-02   -3.330426839126129D-01
   -2.396152894957145D-02    4.166963149860173D-01    1.780624566360996D-02
    6.386736965083668D-12    3.679342041277893D-12   -1.560637230144352D-10
    3.618655351681087D-12   -9.951852285117051D-02   -2.225685339266233D-11
   -7.736397874322498D-12   -2.595884728010472D-01   -3.037814231303865D-11
   -1.033152179920868D-09   -8.906187918902967D-01   -4.497153889782134D-12
   -5.238777558444941D-12   -2.834751857267509D-11   -4.855841861896303D-12
   -3.409355424432171D-11    1.596716775379568D-10    3.291896195631682D-11
    9.976040361125076D-02   -1.379881809680600D-11    6.936716607802217D-12
    2.596022507730484D-01   -5.543420603494452D-11   -5.323826097542260D-09
   -8.894295180550719D-01    1.269964667402075D-11    5.359887529147458D-12
    2.004616944217570D-11    3.691825466201610D-11    3.892859218995403D-12
   -3.786957748107881D-11   -1.031720252921043D-11   -7.662830503198428D-14
    1.131396419395848D-13    3.645783597253242D-11    2.101289140280214D-12
   -1.302910116224577D-08    2.368911852228209D-08    5.390931818188771D-07
   -1.593121925502147D-01    1.680410199661693D-12    1.492514677336802D-07
    6.067165034869376D-01   -8.942301290656341D-12    3.646569654399806D-07
    1.819493835951439D-12   -9.040220799819545D-12    7.582607833754531D-08
   -9.811102106851305D-01   -6.049067602822474D-09    1.520979660610362D-08
   -4.459194522521221D-08   -5.493700102903006D-07    2.433075543835764D-01
    1.658330231309160D-11    1.370255727036146D-07   -6.059226613434744D-01
   -1.727599298913299D-13    3.536825943115791D-07    1.413925917366808D-12
    1.520735785384375D-11   -7.215902373172232D-08   -8.975984952578817D-01
   -9.426153894627709D-09   -4.498704584592106D-01   -3.505890586665009D-02
    3.529812398169642D-01    6.323203815181511D-02   -3.529812467999339D-01
   -6.323207841561597D-02    4.498705103512108D-01    3.505895319707758D-02
   -6.070836737461428D-02    1.330115689962852D-01    2.120062421712987D+00
    3.772415029335601D-08   -1.118122579258105D-12    6.033773415521256D-01
   -1.292744309826634D-07   -1.943902064720756D-11    1.229838420786347D+00
   -8.007737744314269D-12   -2.695129732741569D-11    3.217900162021100D-01
    2.353287754178588D-07    1.705619722085431D-02    6.468207159210280D-02
   -1.874545851340418D-01   -2.107924121171437D+00   -4.701902618043102D-08
    1.997269054343333D-12    5.973048001085850D-01    1.345152976318454D-07
    1.849363551442291D-11    1.203870740115908D+00    2.161020593099649D-12
   -2.667932719923524D-11   -3.176309568870120D-01    2.073194233621458D-07
   -2.555262353282250D-02   -1.411178943482595D-02    5.361667313740276D-02
    4.103568857316962D-02   -5.221157370056038D-02    4.103586828045806D-02
   -5.221156416869299D-02   -1.411202032675955D-02    5.361668504225436D-02
orbocc
(1p3d25.15)                             
    2.000000000000000D+00    2.000000000000000D+00    1.000000000000000D+00
    1.000000000000000D+00    1.000000000000000D+00    1.000000000000000D+00
    1.000000000000000D+00    1.000000000000000D+00    1.000000000000000D+00
    1.000000000000000D+00    1.000000000000000D+00    1.000000000000000D+00
    1.000000000000000D+00    1.000000000000000D+00    0.000000000000000D+00
    0.000000000000000D+00    0.000000000000000D+00    0.000000000000000D+00
    0.000000000000000D+00    0.000000000000000D+00    0.000000000000000D+00
    0.000000000000000D+00    0.000000000000000D+00    0.000000000000000D+00
    0.000000000000000D+00    0.000000000000000D+00    0.000000000000000D+00
    0.000000000000000D+00    0.000000000000000D+00    0.000000000000000D+00
    0.000000000000000D+00    0.000000000000000D+00    0.000000000000000D+00
    0.000000000000000D+00    0.000000000000000D+00    0.000000000000000D+00
