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1.92E+01 3.391859E-01 -3.090075E+01 -5.008759E+01 5.18E-01 -1.00E+00 0.000000E+00 1.006814E+00 NOMBRE D ITERATIONS SUPERIEUR A 1 1 Fe RADII AND CHARGE DENS. 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0.11320306D-02 0.79026470D-04 0.11632220D-02 0.80130325D-04 0.11952719D-02 0.81249598D-04 0.12282038D-02 0.82384506D-04 0.12620420D-02 0.83535267D-04 0.12968114D-02 0.84702101D-04 0.13325376D-02 0.85885234D-04 0.13692469D-02 0.87084894D-04 0.14069662D-02 0.88301310D-04 0.14457233D-02 0.89534717D-04 0.14855466D-02 0.90785353D-04 0.15264656D-02 0.92053458D-04 0.15685103D-02 0.93339276D-04 0.16117115D-02 0.94643054D-04 0.16561010D-02 0.95965044D-04 0.17017115D-02 0.97305500D-04 0.17485764D-02 0.98664680D-04 0.17967302D-02 0.10004284D-03 0.18462083D-02 0.10144026D-03 0.18970470D-02 0.10285719D-03 0.19492836D-02 0.10429392D-03 0.20029566D-02 0.10575071D-03 0.20581052D-02 0.10722786D-03 0.21147700D-02 0.10872564D-03 0.21729926D-02 0.11024433D-03 0.22328158D-02 0.11178424D-03 0.22942833D-02 0.11334567D-03 0.23574403D-02 0.11492890D-03 0.24223331D-02 0.11653424D-03 0.24890093D-02 0.11816201D-03 0.25575179D-02 0.11981252D-03 0.26279089D-02 0.12148608D-03 0.27002342D-02 0.12318302D-03 0.27745465D-02 0.12490366D-03 0.28509005D-02 0.12664833D-03 0.29293519D-02 0.12841738D-03 0.30099584D-02 0.13021113D-03 0.30927790D-02 0.13202994D-03 0.31778742D-02 0.13387416D-03 0.32653064D-02 0.13574414D-03 0.33551396D-02 0.13764023D-03 0.34474396D-02 0.13956282D-03 0.35422738D-02 0.14151225D-03 0.36397117D-02 0.14348892D-03 0.37398245D-02 0.14549320D-03 0.38426854D-02 0.14752547D-03 0.39483697D-02 0.14958613D-03 0.40569546D-02 0.15167557D-03 0.41685194D-02 0.15379420D-03 0.42831457D-02 0.15594243D-03 0.44009172D-02 0.15812066D-03 0.45219199D-02 0.16032931D-03 0.46462423D-02 0.16256882D-03 0.47739749D-02 0.16483961D-03 0.49052112D-02 0.16714211D-03 0.50400468D-02 0.16947678D-03 0.51785801D-02 0.17184406D-03 0.53209122D-02 0.17424441D-03 0.54671468D-02 0.17667828D-03 0.56173905D-02 0.17914616D-03 0.57717529D-02 0.18164850D-03 0.59303464D-02 0.18418580D-03 0.60932866D-02 0.18675853D-03 0.62606922D-02 0.18936721D-03 0.64326849D-02 0.19201232D-03 0.66093901D-02 0.19469438D-03 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ALTERNATELY 0.10000000D-04 0.36500813D-03 0.10159368D-04 0.37587326D-03 0.10321276D-04 0.38706169D-03 0.10485764D-04 0.39858304D-03 0.10652874D-04 0.41044722D-03 0.10822647D-04 0.42266441D-03 0.10995126D-04 0.43524512D-03 0.11170353D-04 0.44820016D-03 0.11348373D-04 0.46154066D-03 0.11529230D-04 0.47527809D-03 0.11712969D-04 0.48942424D-03 0.11899637D-04 0.50399127D-03 0.12089279D-04 0.51899170D-03 0.12281944D-04 0.53443842D-03 0.12477679D-04 0.55034468D-03 0.12676533D-04 0.56672416D-03 0.12878557D-04 0.58359093D-03 0.13083800D-04 0.60095948D-03 0.13292314D-04 0.61884471D-03 0.13504151D-04 0.63726200D-03 0.13719365D-04 0.65622717D-03 0.13938008D-04 0.67575649D-03 0.14160135D-04 0.69586674D-03 0.14385803D-04 0.71657519D-03 0.14615066D-04 0.73789962D-03 0.14847984D-04 0.75985834D-03 0.15084614D-04 0.78247020D-03 0.15325015D-04 0.80575462D-03 0.15569247D-04 0.82973159D-03 0.15817371D-04 0.85442169D-03 0.16069449D-04 0.87984612D-03 0.16325545D-04 0.90602669D-03 0.16585722D-04 0.93298588D-03 0.16850046D-04 0.96074683D-03 0.17118582D-04 0.98933336D-03 0.17391398D-04 0.10187700D-02 0.17668562D-04 0.10490820D-02 0.17950142D-04 0.10802954D-02 0.18236210D-04 0.11124370D-02 0.18526838D-04 0.11455343D-02 0.18822096D-04 0.11796157D-02 0.19122061D-04 0.12147106D-02 0.19426806D-04 0.12508489D-02 0.19736407D-04 0.12880616D-02 0.20050943D-04 0.13263808D-02 0.20370491D-04 0.13658392D-02 0.20695132D-04 0.14064707D-02 0.21024946D-04 0.14483101D-02 0.21360017D-04 0.14913934D-02 0.21700428D-04 0.15357574D-02 0.22046263D-04 0.15814402D-02 0.22397611D-04 0.16284809D-02 0.22754557D-04 0.16769199D-02 0.23117193D-04 0.17267986D-02 0.23485607D-04 0.17781599D-02 0.23859893D-04 0.18310478D-02 0.24240144D-04 0.18855075D-02 0.24626454D-04 0.19415857D-02 0.25018922D-04 0.19993306D-02 0.25417644D-04 0.20587914D-02 0.25822720D-04 0.21200193D-02 0.26234252D-04 0.21830666D-02 0.26652343D-04 0.22479873D-02 0.27077096D-04 0.23148371D-02 0.27508619D-04 0.23836731D-02 0.27947019D-04 0.24545543D-02 0.28392405D-04 0.25275414D-02 0.28844890D-04 0.26026969D-02 0.29304586D-04 0.26800851D-02 0.29771608D-04 0.27597723D-02 0.30246072D-04 0.28418265D-02 0.30728099D-04 0.29263182D-02 0.31217807D-04 0.30133195D-02 0.31715319D-04 0.31029049D-02 0.32220760D-04 0.31951510D-02 0.32734257D-04 0.32901368D-02 0.33255937D-04 0.33879434D-02 0.33785931D-04 0.34886546D-02 0.34324371D-04 0.35923563D-02 0.34871392D-04 0.36991374D-02 0.35427131D-04 0.38090890D-02 0.35991727D-04 0.39223052D-02 0.36565321D-04 0.40388827D-02 0.37148055D-04 0.41589212D-02 0.37740077D-04 0.42825231D-02 0.38341534D-04 0.44097942D-02 0.38952576D-04 0.45408431D-02 0.39573356D-04 0.46757817D-02 0.40204030D-04 0.48147254D-02 0.40844754D-04 0.49577926D-02 0.41495689D-04 0.51051057D-02 0.42156999D-04 0.52567903D-02 0.42828847D-04 0.54129759D-02 0.43511403D-04 0.55737958D-02 0.44204836D-04 0.57393873D-02 0.44909320D-04 0.59098915D-02 0.45625032D-04 0.60854539D-02 0.46352150D-04 0.62662243D-02 0.47090856D-04 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0.91357476D-01 0.16286402D+01 0.78912888D-01 0.16545956D+01 0.67949346D-01 0.16809646D+01 0.58323537D-01 0.17077538D+01 0.49901213D-01 0.17349700D+01 0.42557315D-01 0.17626199D+01 0.36175963D-01 0.17907104D+01 0.30650345D-01 0.18192486D+01 0.25882511D-01 0.18482417D+01 0.21783085D-01 0.18776968D+01 0.18270915D-01 0.19076213D+01 0.15272675D-01 0.19380227D+01 0.12722422D-01 0.19689086D+01 0.10561134D-01 0.20002868D+01 0.87362270D-02 0.20321650D+01 0.72010708D-02 0.20645512D+01 0.59145024D-02 0.20974536D+01 0.48403465D-02 0.21308803D+01 0.39469794D-02 0.21648398D+01 0.32068228D-02 0.21993404D+01 0.25959703D-02 0.22343909D+01 0.20939219D-02 0.22700000D+01 0.16828273D-02 0.23061766D+01 0.13476123D-02 0.23429297D+01 0.10752561D-02 0.23802685D+01 0.85478148D-03 0.24182024D+01 0.67696932D-03 0.24567409D+01 0.53410609D-03 0.24958935D+01 0.41976316D-03 0.25356701D+01 0.32860377D-03 0.25760807D+01 0.25621524D-03 0.26171352D+01 0.19896373D-03 0.26588440D+01 0.15386908D-03 0.27012175D+01 0.11849740D-03 0.27442663D+01 0.90869359D-04 0.27880012D+01 0.69382186D-04 0.28324331D+01 0.52743720D-04 0.28775730D+01 0.39916811D-04 0.29234324D+01 0.30072737D-04 0.29700226D+01 0.22552341D-04 0.30173553D+01 0.16833765D-04 0.30654424D+01 0.12505796D-04 0.31142958D+01 0.92459491D-05 0.31639277D+01 0.68025551D-05 0.32143507D+01 0.49801724D-05 0.32655772D+01 0.36277849D-05 0.33176201D+01 0.26292955D-05 0.33704924D+01 0.18959119D-05 0.34242073D+01 0.13600804D-05 0.34787783D+01 0.97067828D-06 0.35342190D+01 0.68922563D-06 0.35905432D+01 0.48692077D-06 0.36477650D+01 0.34232102D-06 0.37058988D+01 0.23954900D-06 0.37649590D+01 0.16693618D-06 0.38249605D+01 0.11602685D-06 0.38859182D+01 0.80115804D-07 0.39478473D+01 0.55875765D-07 0.40107635D+01 0.37955218D-07 0.40746823D+01 0.25353015D-07 0.41396197D+01 0.16826544D-07 0.42055921D+01 0.11094889D-07 0.42726159D+01 0.72672223D-08 ENERGIE (R4) (R2) (R) (R-1) (R-3) 2 1 > COR 0.6573033E+00 0.1908937E-02 0.6573005E+00 0.0000000E+00 1S -1.1122336E+03 3.1270605E-06 1.0943262E-03 2.8426111E-02 5.4316720E+01 2S -1.6880585E+02 5.3903554E-04 1.7675495E-02 1.2223287E-01 1.2622607E+01 2P* -1.5792343E+02 3.4620215E-04 1.3111154E-02 1.0326012E-01 1.2606861E+01 2P -1.4866998E+02 4.0967959E-04 1.4409853E-02 1.0873931E-01 1.1701983E+01 4.5963432E+03 3S -3.2705518E+01 2.3823763E-02 1.2493616E-01 3.3040038E-01 4.4744826E+00 3P* -2.8254890E+01 2.2968142E-02 1.1972813E-01 3.2091922E-01 4.3846821E+00 3P -2.6547552E+01 2.6191079E-02 1.2811246E-01 3.3225319E-01 4.1625535E+00 8.6512985E+02 3D* -1.8678719E+01 2.2000367E-02 1.0923605E-01 3.0336737E-01 4.0123375E+00 1.3682469E+02 3D -1.8323769E+01 2.2928386E-02 1.1169403E-01 3.0696288E-01 3.9550849E+00 1.2731770E+02 4S -4.9821575E+00 7.4392912E-01 7.0754034E-01 7.9073698E-01 1.7716619E+00 0 ET=-5.5963080E+03 EC= 7.2584098E+03 EE= 1.7472164E+03 EX=-1.3874074E+02 EN=-1.4463193E+04 1 Sb 0 INTEGRALES DE RECOUVREMENT 2S 1S 0.0000000 3S 1S 0.0000000 3S 2S 0.0000000 3P* 2P* 0.0000000 3P 2P 0.0000000 4S 1S 0.0000000 4S 2S 0.0000000 4S 3S 0.0000000