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Version du 6 juin 2012 à 15:42
nh3.inp
$contrl maxit=200 scftyp=rhf runtyp=ENERGY DFTTYP=B3LYP ICHARG=0 $end $SYSTEM TIMLIM=600000 MEMORY=100000000 $END $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END $BLW NBLOCK=1 ITER=50 $END $DATA BLW-ED Analysis C1 N 7.0 0.000000 0.000000 0.728869 H 1.0 0.000000 0.951707 1.095972 H 1.0 0.824202 -0.475853 1.095972 H 1.0 -0.824202 -0.475853 1.095972 $END $BLWDAT 10 21 1 1 21 $END ORBITALS FROM .blw FILE for this block 0.99270285D+00 0.34632386D-01 0.68383712D-09 0.38635831D-08 0.12681481D-02 0.38417403D-02 -0.67046830D-09 0.42685492D-08 -0.35413796D-03 -0.81862547D-02 -0.81862560D-02 -0.82226057D-02 0.84895437D-10 -0.64232839D-10 0.73610684D-09 0.24461476D-03 -0.37016262D-03 0.24461738D-03 -0.37015713D-03 0.24461736D-03 -0.37015802D-03 -0.19953359D+00 0.41686085D+00 -0.12911911D-06 0.40155335D-08 0.10889041D+00 0.42829331D+00 0.10604219D-05 0.23601171D-05 0.54852774D-01 0.79086487D-02 0.79087626D-02 -0.76248656D-02 -0.13250165D-06 0.10292701D-06 0.15486197D-06 0.13931132D+00 0.12868261D-01 0.13931237D+00 0.12871344D-01 0.13931307D+00 0.12873296D-01 0.18713303D-06 0.10801288D-05 0.47940138D+00 0.38846364D-01 -0.70638020D-07 -0.56413583D-05 0.24624398D+00 0.19955348D-01 -0.16150969D-05 -0.11391912D-02 0.11397812D-02 0.38374521D-06 -0.16235256D-01 0.33078596D-01 0.26803818D-02 0.22638091D-01 0.15513941D-01 0.23062592D+00 0.15805221D+00 -0.25326246D+00 -0.17356056D+00 0.10269433D-06 0.28392615D-05 -0.38846485D-01 0.47940018D+00 -0.13921238D-05 -0.93057896D-05 -0.19954898D-01 0.24624588D+00 -0.48154613D-05 -0.14059627D-01 0.14061487D-01 -0.32853056D-06 0.13157026D-02 -0.26805238D-02 0.33076715D-01 0.27937324D+00 0.19146022D+00 -0.15928990D+00 -0.10915984D+00 -0.12008044D+00 -0.82291473D-01 0.71187760D-01 -0.15433496D+00 0.65959497D-07 0.28392312D-05 0.55892759D+00 -0.31935582D+00 0.93283125D-06 0.31802364D-05 0.47612175D+00 -0.80758984D-02 -0.80774121D-02 0.39642144D-01 -0.73302631D-07 0.58643553D-07 -0.55288374D-06 0.61694601D-01 0.62631284D-01 0.61693264D-01 0.62634726D-01 0.61693595D-01 0.62636518D-01
bh3.inp
$contrl maxit=200 scftyp=rhf runtyp=ENERGY DFTTYP=B3LYP ICHARG=0 $end $SYSTEM TIMLIM=600000 MEMORY=100000000 $END $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END $BLW NBLOCK=1 ITER=50 $END $DATA BLW-ED Analysis C1 B 5.0 0.000000 0.000000 -0.934793 H 1.0 0.000000 -1.170908 -1.238679 H 1.0 -1.014036 0.585454 -1.238679 H 1.0 1.014036 0.585454 -1.238679 $END $BLWDAT 8 21 1 1 21 $END ORBITALS FROM .blw FILE for this block 0.99274624D+00 0.54532924D-01 0.23253429D-08 -0.93372819D-08 0.90214350D-03 -0.17799189D-01 -0.31692722D-08 -0.22735702D-07 0.77669621D-03 -0.94250709D-02 -0.94250624D-02 -0.98990650D-02 -0.45810056D-09 0.37015778D-09 0.28130370D-08 -0.71826042D-03 0.32866454D-02 -0.71825609D-03 0.32866756D-02 -0.71825689D-03 0.32866799D-02 -0.19612979D+00 0.32401753D+00 0.37236593D-06 -0.14396839D-05 -0.51335457D-01 0.29253228D+00 -0.26575734D-05 -0.63218621D-05 0.11906866D-02 0.18408681D-01 0.18409841D-01 -0.93760181D-02 -0.22341351D-06 0.12363590D-06 0.74498178D-06 0.16005016D+00 0.10617988D+00 0.16004947D+00 0.10618307D+00 0.16005026D+00 0.10618845D+00 -0.13188737D-05 -0.17387153D-05 0.46885799D-01 0.41073605D+00 0.82923356D-06 0.19969326D-04 0.16795592D-01 0.14716990D+00 -0.25574007D-05 0.24397362D-01 -0.24396375D-01 -0.25136868D-06 0.32154800D-02 -0.13079970D-02 -0.11459574D-01 -0.27533122D+00 -0.28352127D+00 0.11044835D+00 0.11371813D+00 0.16488607D+00 0.16977940D+00 -0.21972778D-07 -0.19577247D-05 0.41073722D+00 -0.46885802D-01 -0.82705989D-08 0.87070929D-05 0.14716427D+00 -0.16796124D-01 -0.19998335D-05 -0.27846731D-02 0.27846790D-02 -0.34844246D-06 0.28170527D-01 -0.11459649D-01 0.13079927D-02 0.31429095D-01 0.32362919D-01 -0.25416032D+00 -0.26172016D+00 0.22273021D+00 0.22934589D+00
nh3-bh3.inp
$CONTRL maxit=200 scftyp=rhf RUNTYP=ENERGY DFTTYP=B3LYP ICHARG=0 $END
$DFT NRAD0=96 NLEB0=302 NTHE0=12 NPHI0=24 SWOFF=0.0 $END
$SYSTEM TIMLIM=600000 MEMORY=100000000 $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$BLW NBLOCK=2 ITER=50 $END
$DATA
BLW-ED Analysis
C1
N 7.0 0.000000 0.000000 0.728869
H 1.0 0.000000 0.951707 1.095972
H 1.0 0.824202 -0.475853 1.095972
H 1.0 -0.824202 -0.475853 1.095972
B 5.0 0.000000 0.000000 -0.934793
H 1.0 0.000000 -1.170908 -1.238679
H 1.0 -1.014036 0.585454 -1.238679
H 1.0 1.014036 0.585454 -1.238679
$END
$BLWDAT
10 21 1
1 21
8 21 1
22 42
0.99270285D+00 0.34632380D-01 0.68107265D-09 0.38668264D-08 0.12681477D-02
0.38417360D-02 -0.66865030D-09 0.42666765D-08 -0.35413817D-03 -0.81862521D-02
-0.81862534D-02 -0.82226034D-02 0.84767645D-10 -0.64238892D-10 0.73608322D-09
0.24461463D-03 -0.37016188D-03 0.24461724D-03 -0.37015640D-03 0.24461722D-03
-0.37015729D-03
-0.19953360D+00 0.41686090D+00 -0.12915796D-06 0.41292005D-08 0.10889043D+00
0.42829332D+00 0.10604036D-05 0.23602156D-05 0.54852782D-01 0.79086381D-02
0.79087520D-02 -0.76248710D-02 -0.13250978D-06 0.10292422D-06 0.15487951D-06
0.13931132D+00 0.12868240D-01 0.13931237D+00 0.12871324D-01 0.13931307D+00
0.12873275D-01
0.18712915D-06 0.10799244D-05 0.47940405D+00 0.38815028D-01 -0.70528901D-07
-0.56408334D-05 0.24624529D+00 0.19939248D-01 -0.16147783D-05 -0.11382720D-02
0.11388618D-02 0.38377984D-06 -0.16235343D-01 0.33078783D-01 0.26782200D-02
0.22619822D-01 0.15501411D-01 0.23063632D+00 0.15805923D+00 -0.25325459D+00
-0.17355505D+00
0.10276833D-06 0.28391766D-05 -0.38815149D-01 0.47940284D+00 -0.13921833D-05
-0.93063380D-05 -0.19938798D-01 0.24624719D+00 -0.48155916D-05 -0.14059702D-01
0.14061562D-01 -0.32852065D-06 0.13146411D-02 -0.26783619D-02 0.33076902D-01
0.27937470D+00 0.19146110D+00 -0.15927481D+00 -0.10914943D+00 -0.12009700D+00
-0.82302762D-01
0.71187770D-01 -0.15433502D+00 0.65935081D-07 0.28391872D-05 0.55892764D+00
-0.31935587D+00 0.93282836D-06 0.31801360D-05 0.47612167D+00 -0.80758974D-02
-0.80774111D-02 0.39642155D-01 -0.73301813D-07 0.58616254D-07 -0.55284063D-06
0.61694603D-01 0.62631330D-01 0.61693265D-01 0.62634771D-01 0.61693596D-01
0.62636564D-01
0.99274624D+00 0.54532912D-01 0.23170418D-08 -0.93435064D-08 0.90214178D-03
-0.17799191D-01 -0.31642116D-08 -0.22731687D-07 0.77669754D-03 -0.94250668D-02
-0.94250583D-02 -0.98990600D-02 -0.45871482D-09 0.37022840D-09 0.28136062D-08
-0.71826056D-03 0.32866462D-02 -0.71825623D-03 0.32866765D-02 -0.71825703D-03
0.32866807D-02
-0.19612979D+00 0.32401747D+00 0.37217909D-06 -0.14393957D-05 -0.51335429D-01
0.29253235D+00 -0.26576554D-05 -0.63217816D-05 0.11906954D-02 0.18408671D-01
0.18409831D-01 -0.93760041D-02 -0.22342041D-06 0.12364974D-06 0.74496641D-06
0.16005014D+00 0.10617988D+00 0.16004944D+00 0.10618308D+00 0.16005024D+00
0.10618846D+00
-0.13187301D-05 -0.17388958D-05 0.46877934D-01 0.41073690D+00 0.82945464D-06
0.19969005D-04 0.16792776D-01 0.14717022D+00 -0.25572556D-05 0.24397412D-01
-0.24396425D-01 -0.25133394D-06 0.32149404D-02 -0.13077785D-02 -0.11459605D-01
-0.27533179D+00 -0.28352197D+00 0.11045320D+00 0.11372318D+00 0.16488179D+00
0.16977506D+00
-0.22103517D-07 -0.19575858D-05 0.41073807D+00 -0.46877937D-01 -0.83625157D-08
0.87076552D-05 0.14716459D+00 -0.16793308D-01 -0.19999227D-05 -0.27842059D-02
0.27842118D-02 -0.34843847D-06 0.28170585D-01 -0.11459681D-01 0.13077742D-02
0.31423823D-01 0.32357503D-01 -0.25415817D+00 -0.26171806D+00 0.22273334D+00
0.22934921D+00
$END
nh3-bh3-deloc.inp
this is the delocalized calculation. Can be done within BLW or with standard Gamess. $contrl maxit=200 scftyp=rhf runtyp=ENERGY DFTTYP=B3LYP ICHARG=0 $end $DFT NRAD0=96 NLEB0=302 NTHE0=12 NPHI0=24 SWOFF=0 $END $statpt nstep=100 $end $SCF DIRSCF=.true. FDIFF=.FALSE. $END $SYSTEM TIMLIM=600000 MEMORY=100000000 $END $guess guess=huckel $end $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END $BLW NBLOCK=1 ITER=50 $END $DATA BLW-ED Analysis C1 N 7.0 0.000000 0.000000 0.728869 H 1.0 0.000000 0.951707 1.095972 H 1.0 0.824202 -0.475853 1.095972 H 1.0 -0.824202 -0.475853 1.095972 B 5.0 0.000000 0.000000 -0.934793 H 1.0 0.000000 -1.170908 -1.238679 H 1.0 -1.014036 0.585454 -1.238679 H 1.0 1.014036 0.585454 -1.238679 $END $BLWDAT 18 42 1 1 42 0.99267475D+00 0.34862712D-01 0.35930652D-09 0.38872528D-07 0.83980883D-03 0.42649617D-02 -0.85155302D-09 -0.26459233D-07 -0.24998307D-03 -0.83920096D-02 -0.83920071D-02 -0.83693717D-02 0.45868002D-10 0.11307039D-09 0.64689552D-08 0.26654424D-03 -0.44307869D-03 0.26655116D-03 -0.44310531D-03 0.26655112D-03 -0.44310586D-03 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.20490604D+00 0.42037872D+00 -0.80076268D-07 -0.77802046D-06 0.80654800D-01 0.47944935D+00 0.55544494D-06 0.18337877D-04 0.15206612D-01 0.29261060D-02 0.29295398D-02 0.13046809D-02 -0.61976749D-07 0.50118106D-07 0.19038819D-06 0.13376220D+00 0.16447535D-02 0.13376726D+00 0.16572403D-02 0.13376756D+00 0.16583179D-02 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.86048094D-07 0.37502891D-06 0.49949576D+00 0.22059239D-02 -0.93843486D-07 -0.23427578D-05 0.28228442D+00 0.12474861D-02 -0.83725084D-06 -0.71523978D-04 0.71725491D-04 0.18529211D-06 -0.18710455D-01 0.24673228D-01 0.10899589D-03 0.12143083D-02 0.63795169D-03 0.23750972D+00 0.12481106D+00 -0.23872352D+00 -0.12544640D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.98146139D-06 -0.73533274D-05 -0.22058911D-02 0.49950542D+00 -0.19139834D-04 0.16625606D-04 -0.12474635D-02 0.28225517D+00 -0.32518513D-04 -0.16206502D-01 0.16200932D-01 -0.45386084D-05 0.82699011D-04 -0.10901646D-03 0.24667455D-01 0.27495473D+00 0.14450435D+00 -0.13853793D+00 -0.72798047D-01 -0.13643507D+00 -0.71694340D-01 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.61765720D-01 -0.83957962D-01 0.41547381D-07 0.31544950D-04 0.54650795D+00 -0.39359831D+00 0.48446902D-06 -0.20436170D-04 0.52766787D+00 0.21026033D-01 0.21020218D-01 0.27739446D-02 -0.40380072D-07 0.30926488D-07 -0.52033112D-06 0.73310907D-01 0.66975873D-01 0.73280267D-01 0.66934471D-01 0.73280405D-01 0.66935241D-01 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.99625585D+00 0.51596937D-01 0.54407296D-09 -0.32522348D-07 0.54109009D-03 -0.18035637D-01 -0.16061572D-08 0.81756272D-07 0.47854459D-03 -0.85507437D-02 -0.85506616D-02 -0.91250483D-02 -0.21588493D-09 -0.30097295D-09 0.14737470D-07 -0.10690651D-02 0.33369409D-02 -0.10690072D-02 0.33367786D-02 -0.10690080D-02 0.33367806D-02 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.16825837D+00 0.27971438D+00 0.17680128D-06 -0.17146079D-05 -0.14772271D+00 0.25624048D+00 -0.18218541D-05 -0.29230080D-04 -0.19075278D-01 0.22220318D-01 0.22222894D-01 -0.17593842D-01 -0.14582609D-06 0.69253399D-07 0.92588891D-06 0.16935640D+00 0.14358386D+00 0.16935268D+00 0.14359925D+00 0.16935313D+00 0.14360262D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 -0.18375528D-06 -0.11181371D-05 0.40150386D+00 0.39085126D-02 -0.27264968D-08 0.66686472D-05 0.15721373D+00 0.15318370D-02 -0.10867420D-05 0.23851410D-03 -0.23845441D-03 -0.18666840D-06 0.28275127D-01 -0.55176704D-02 -0.53795527D-04 -0.26515052D-02 -0.29372902D-02 -0.23456159D+00 -0.25974134D+00 0.23721291D+00 0.26267053D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.26286818D-05 -0.11496476D-04 0.39085002D-02 -0.40151081D+00 0.50074384D-05 -0.12908762D-05 0.15323419D-02 -0.15714868D+00 0.98912606D-05 -0.24487017D-01 0.24483436D-01 -0.69993551D-06 0.27536827D-03 -0.53776589D-04 0.55195981D-02 0.27237607D+00 0.30166861D+00 -0.13849314D+00 -0.15337107D+00 -0.13390083D+00 -0.14828885D+00 $END
gaussiancube.com
%mem=333MB
%chk=gaussiancube.chk
#B3LYP/6-31G(d) 6D Nosymm Guess=(Cards,only) Cube=(81,Density,Full)
test
0 1
N 0.000000 0.000000 0.728869
H 0.000000 0.951707 1.095972
H 0.824202 -0.475853 1.095972
H -0.824202 -0.475853 1.095972
B 0.000000 0.000000 -0.934793
H 0.000000 -1.170908 -1.238679
H -1.014036 0.585454 -1.238679
H 1.014036 0.585454 -1.238679
(3E20.10)
1
0.9926747455E+00 0.3486271161E-01 0.3593065246E-09
0.3887252782E-07 0.8398088273E-03 0.4264961672E-02
-0.8515530225E-09 -0.2645923318E-07 -0.2499830664E-03
-0.8392009642E-02 -0.8392007114E-02 -0.8369371660E-02
0.4586800156E-10 0.1130703889E-09 0.6468955187E-08
0.2665442401E-03 -0.4430786909E-03 0.2665511615E-03
-0.4431053136E-03 0.2665511234E-03 -0.4431058648E-03
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2
-0.2049060448E+00 0.4203787217E+00 -0.8007626776E-07
-0.7780204598E-06 0.8065480026E-01 0.4794493511E+00
0.5554449361E-06 0.1833787689E-04 0.1520661218E-01
0.2926105960E-02 0.2929539775E-02 0.1304680911E-02
-0.6197674941E-07 0.5011810614E-07 0.1903881918E-06
0.1337621995E+00 0.1644753493E-02 0.1337672562E+00
0.1657240293E-02 0.1337675609E+00 0.1658317852E-02
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
3
0.8604809420E-07 0.3750289148E-06 0.4994957637E+00
0.2205923919E-02 -0.9384348591E-07 -0.2342757838E-05
0.2822844173E+00 0.1247486150E-02 -0.8372508383E-06
-0.7152397828E-04 0.7172549119E-04 0.1852921139E-06
-0.1871045530E-01 0.2467322804E-01 0.1089958883E-03
0.1214308319E-02 0.6379516898E-03 0.2375097176E+00
0.1248110580E+00 -0.2387235164E+00 -0.1254463989E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4
-0.9814613923E-06 -0.7353327351E-05 -0.2205891136E-02
0.4995054233E+00 -0.1913983413E-04 0.1662560644E-04
-0.1247463505E-02 0.2822551701E+00 -0.3251851282E-04
-0.1620650152E-01 0.1620093160E-01 -0.4538608355E-05
0.8269901117E-04 -0.1090164559E-03 0.2466745486E-01
0.2749547320E+00 0.1445043461E+00 -0.1385379316E+00
-0.7279804729E-01 -0.1364350672E+00 -0.7169433955E-01
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5
0.6176571983E-01 -0.8395796198E-01 0.4154738081E-07
0.3154494994E-04 0.5465079484E+00 -0.3935983050E+00
0.4844690194E-06 -0.2043617032E-04 0.5276678710E+00
0.2102603262E-01 0.2102021848E-01 0.2773944599E-02
-0.4038007180E-07 0.3092648797E-07 -0.5203311182E-06
0.7331090712E-01 0.6697587263E-01 0.7328026690E-01
0.6693447145E-01 0.7328040488E-01 0.6693524140E-01
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
6
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.9962558456E+00 0.5159693718E-01 0.5440729568E-09
-0.3252234807E-07 0.5410900860E-03 -0.1803563715E-01
-0.1606157162E-08 0.8175627224E-07 0.4785445889E-03
-0.8550743668E-02 -0.8550661574E-02 -0.9125048280E-02
-0.2158849263E-09 -0.3009729521E-09 0.1473747030E-07
-0.1069065067E-02 0.3336940940E-02 -0.1069007209E-02
0.3336778554E-02 -0.1069007951E-02 0.3336780555E-02
7
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-0.1682583747E+00 0.2797143783E+00 0.1768012780E-06
-0.1714607877E-05 -0.1477227054E+00 0.2562404827E+00
-0.1821854060E-05 -0.2923007989E-04 -0.1907527847E-01
0.2222031839E-01 0.2222289426E-01 -0.1759384216E-01
-0.1458260862E-06 0.6925339890E-07 0.9258889128E-06
0.1693563992E+00 0.1435838644E+00 0.1693526827E+00
0.1435992480E+00 0.1693531330E+00 0.1436026245E+00
8
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-0.1837552756E-06 -0.1118137091E-05 0.4015038577E+00
0.3908512646E-02 -0.2726496811E-08 0.6668647198E-05
0.1572137325E+00 0.1531836965E-02 -0.1086741953E-05
0.2385140967E-03 -0.2384544094E-03 -0.1866683958E-06
0.2827512702E-01 -0.5517670407E-02 -0.5379552692E-04
-0.2651505200E-02 -0.2937290188E-02 -0.2345615904E+00
-0.2597413351E+00 0.2372129127E+00 0.2626705309E+00
9
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.2628681770E-05 -0.1149647582E-04 0.3908500212E-02
-0.4015108129E+00 0.5007438363E-05 -0.1290876182E-05
0.1532341861E-02 -0.1571486848E+00 0.9891260617E-05
-0.2448701652E-01 0.2448343594E-01 -0.6999355140E-06
0.2753682661E-03 -0.5377658935E-04 0.5519598115E-02
0.2723760658E+00 0.3016686057E+00 -0.1384931403E+00
-0.1533710684E+00 -0.1339008317E+00 -0.1482888468E+00
0
test.cube_BLW