forked from lijiext/lammps
407 lines
27 KiB
Groff
407 lines
27 KiB
Groff
The log file for latte_lib
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CONTROL{ }
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WARNING: variable JobName= is missing. I will use a default value instead ...
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WARNING: variable PARAMPATH= is missing. I will use a default value instead ...
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WARNING: variable DEBUGON= is missing. I will use a default value instead ...
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WARNING: variable FERMIM= is missing. I will use a default value instead ...
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WARNING: variable CGORLIB= is missing. I will use a default value instead ...
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WARNING: variable NORECS= is missing. I will use a default value instead ...
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WARNING: variable VDWON= is missing. I will use a default value instead ...
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WARNING: variable ORDERNMOL= is missing. I will use a default value instead ...
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WARNING: variable LCNON= is missing. I will use a default value instead ...
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WARNING: variable LCNITER= is missing. I will use a default value instead ...
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WARNING: variable MDON= is missing. I will use a default value instead ...
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WARNING: variable PBCON= is missing. I will use a default value instead ...
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WARNING: variable RESTART= is missing. I will use a default value instead ...
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WARNING: variable NGPU= is missing. I will use a default value instead ...
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WARNING: variable COMPFORCE= is missing. I will use a default value instead ...
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WARNING: variable DOSFIT= is missing. I will use a default value instead ...
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WARNING: variable INTS2FIT= is missing. I will use a default value instead ...
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WARNING: variable NFITSTEP= is missing. I will use a default value instead ...
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WARNING: variable QFIT= is missing. I will use a default value instead ...
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WARNING: variable PPFITON= is missing. I will use a default value instead ...
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WARNING: variable ALLFITON= is missing. I will use a default value instead ...
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WARNING: variable PPSTEP= is missing. I will use a default value instead ...
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WARNING: variable BISTEP= is missing. I will use a default value instead ...
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WARNING: variable PP2FIT= is missing. I will use a default value instead ...
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WARNING: variable BINT2FIT= is missing. I will use a default value instead ...
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WARNING: variable PPNMOL= is missing. I will use a default value instead ...
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WARNING: variable PPNGEOM= is missing. I will use a default value instead ...
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WARNING: variable PARREP= is missing. I will use a default value instead ...
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WARNING: variable VERBOSE= is missing. I will use a default value instead ...
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WARNING: variable MIXER= is missing. I will use a default value instead ...
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WARNING: variable RESTARTLIB= is missing. I will use a default value instead ...
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WARNING: variable CGTOL= is missing. I will use a default value instead ...
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WARNING: variable ELEC_ETOL= is missing. I will use a default value instead ...
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WARNING: variable COULACC= is missing. I will use a default value instead ...
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WARNING: variable COULCUT= is missing. I will use a default value instead ...
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WARNING: variable COULR1= is missing. I will use a default value instead ...
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WARNING: variable CHTOL= is missing. I will use a default value instead ...
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WARNING: variable BETA= is missing. I will use a default value instead ...
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WARNING: variable MCSIGMA= is missing. I will use a default value instead ...
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WARNING: variable PPBETA= is missing. I will use a default value instead ...
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WARNING: variable PPSIGMA= is missing. I will use a default value instead ...
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WARNING: variable ER= is missing. I will use a default value instead ...
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WARNING: variable INITIALIZED= is missing. I will use a default value instead ...
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############### Parameters used for this run ################
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CONTROL{
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xControl= 1
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DEBUGON= 0
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FERMIM= 6
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CGORLIB= 1
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NORECS= 1
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ENTROPYKIND= 1
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PPOTON= 1
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VDWON= 0
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SPINON= 0
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ELECTRO= 1
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ELECMETH= 0
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MAXSCF= 450
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MINSP2ITER= 22
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FULLQCONV= 1
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QITER= 3
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ORDERNMOL= 0
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SPARSEON= 1
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THRESHOLDON= 1
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FILLINSTOP= 100
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BLKSZ= 4
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MSPARSE= 1500
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LCNON= 0
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LCNITER= 4
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RELAX= 0
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MAXITER= 100000
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MDON= 1
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PBCON= 1
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RESTART= 0
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CHARGE= 0
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XBO= 1
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XBODISON= 1
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XBODISORDER= 5
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NGPU= 2
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KON= 0
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COMPFORCE= 1
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DOSFIT= 0
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INTS2FIT= 1
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NFITSTEP= 5000
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QFIT= 0
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PPFITON= 0
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ALLFITON= 0
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PPSTEP= 500
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BISTEP= 500
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PP2FIT= 2
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BINT2FIT= 6
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PPNMOL= 10
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PPNGEOM= 200
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PARREP= 0
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VERBOSE= 0
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MIXER= 0
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RESTARTLIB= 0
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CGTOL= 9.9999999747524271E-007
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KBT= 0.0000000000000000
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SPINTOL= 1.0000000000000000E-004
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ELEC_ETOL= 1.0000000474974513E-003
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ELEC_QTOL= 1.0000000000000000E-008
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COULACC= 9.9999999747524271E-007
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COULCUT= -500.00000000000000
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COULR1= 500.00000000000000
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BREAKTOL= 9.9999999999999995E-007
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QMIX= 0.25000000000000000
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SPINMIX= 0.25000000000000000
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MDMIX= 0.25000000000000000
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NUMTHRESH= 9.9999999999999995E-007
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CHTOL= 9.9999997764825821E-003
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SKIN= 1.0000000000000000
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RLXFTOL= 9.9999999999999995E-008
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BETA= 1000.0000000000000
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MCSIGMA= 0.20000000298023224
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PPBETA= 1000.0000000000000
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PPSIGMA= 9.9999997764825821E-003
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ER= 1.0000000000000000
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JobName=MyJob
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BASISTYPE=NONORTHO
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SP2CONV=REL
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RELAXTYPE=SD
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PARAMPATH=./TBparam
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COORDSFILE=./coords.dat
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INITIALIZED= F
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}
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./TBparam/electrons.dat
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MDCONTROL{ }
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WARNING: variable RNDIST= is missing. I will use a default value instead ...
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WARNING: variable SEEDINIT= is missing. I will use a default value instead ...
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WARNING: variable NPTTYPE= is missing. I will use a default value instead ...
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WARNING: variable UDNEIGH= is missing. I will use a default value instead ...
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WARNING: variable DUMPFREQ= is missing. I will use a default value instead ...
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WARNING: variable RSFREQ= is missing. I will use a default value instead ...
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WARNING: variable WRTFREQ= is missing. I will use a default value instead ...
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WARNING: variable TOINITTEMP5= is missing. I will use a default value instead ...
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WARNING: variable THERMPER= is missing. I will use a default value instead ...
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WARNING: variable THERMRUN= is missing. I will use a default value instead ...
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WARNING: variable NVTON= is missing. I will use a default value instead ...
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WARNING: variable NPTON= is missing. I will use a default value instead ...
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WARNING: variable AVEPER= is missing. I will use a default value instead ...
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WARNING: variable SEED= is missing. I will use a default value instead ...
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WARNING: variable SHOCKON= is missing. I will use a default value instead ...
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WARNING: variable SHOCKSTART= is missing. I will use a default value instead ...
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WARNING: variable SHOCKDIR= is missing. I will use a default value instead ...
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WARNING: variable MDADAPT= is missing. I will use a default value instead ...
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WARNING: variable GETHUG= is missing. I will use a default value instead ...
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WARNING: variable RSLEVEL= is missing. I will use a default value instead ...
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WARNING: variable DT= is missing. I will use a default value instead ...
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WARNING: variable TEMPERATURE= is missing. I will use a default value instead ...
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WARNING: variable FRICTION= is missing. I will use a default value instead ...
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WARNING: variable PTARGET= is missing. I will use a default value instead ...
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WARNING: variable UPARTICLE= is missing. I will use a default value instead ...
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WARNING: variable USHOCK= is missing. I will use a default value instead ...
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WARNING: variable C0= is missing. I will use a default value instead ...
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WARNING: variable E0= is missing. I will use a default value instead ...
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WARNING: variable V0= is missing. I will use a default value instead ...
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WARNING: variable P0= is missing. I will use a default value instead ...
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WARNING: variable DUMMY= is missing. I will use a default value instead ...
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############### Parameters used for this run ################
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MDCONTROL{
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MAXITER= -1
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UDNEIGH= 1
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DUMPFREQ= 250
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RSFREQ= 500
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WRTFREQ= 25
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TOINITTEMP5= 1
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THERMPER= 500
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THERMRUN= 50000
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NVTON= 0
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NPTON= 0
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AVEPER= 1000
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SEED= 54
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SHOCKON= 0
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SHOCKSTART= 100000
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SHOCKDIR= 1
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MDADAPT= 0
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GETHUG= 0
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RSLEVEL= 0
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DT= 0.25000000000000000
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TEMPERATURE= 300.00000000000000
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FRICTION= 1000.0000000000000
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PTARGET= 0.0000000000000000
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UPARTICLE= 500.00000000000000
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USHOCK= -4590.0000000000000
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C0= 1300.0000000000000
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E0= -795.72497558593750
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V0= 896.98486328125000
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P0= 8.3149001002311707E-002
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RNDIST=GAUSSIAN
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SEEDINIT=UNIFORM
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NPTTYPE=ISO
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DUMMY= F
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}
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LIBCALLS 0
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.15165627147849 13.850829743067372 0.0000000000000000 3.9653384620309846
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LIBCALLS 1
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.15142147081917 13.850596160685321 0.0000000000000000 3.9653428217526296
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LIBCALLS 2
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.15072431717670 13.849902902335046 0.0000000000000000 3.9653556077235628
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LIBCALLS 3
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14958682134301 13.848772166382796 0.0000000000000000 3.9653762812719782
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LIBCALLS 4
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14804481054080 13.847240065975685 0.0000000000000000 3.9654039257311324
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LIBCALLS 5
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14614669298459 13.845355347298943 0.0000000000000000 3.9654372593625880
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LIBCALLS 6
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14395200541782 13.843177681164811 0.0000000000000000 3.9654747563744728
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LIBCALLS 7
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14152950027858 13.840775605612510 0.0000000000000000 3.9655146828204026
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LIBCALLS 8
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13895477239572 13.838224210058369 0.0000000000000000 3.9655551214573213
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LIBCALLS 9
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13630808318862 13.835602658269416 0.0000000000000000 3.9655940696401335
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LIBCALLS 10
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13367156672246 13.832991646694552 0.0000000000000000 3.9656294961085377
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LIBCALLS 11
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13112695791978 13.830470890853416 0.0000000000000000 3.9656594331001127
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LIBCALLS 12
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.12875304084571 13.828116721514562 0.0000000000000000 3.9656820468287637
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LIBCALLS 13
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.12662314462005 13.825999860613845 0.0000000000000000 3.9656956633599689
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LIBCALLS 14
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.12480303363179 13.824183432931337 0.0000000000000000 3.9656988576578489
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LIBCALLS 15
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.12334906554690 13.822721254684298 0.0000000000000000 3.9656905013961525
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LIBCALLS 16
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.12230649281338 13.821656427050725 0.0000000000000000 3.9656697961568699
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LIBCALLS 17
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.12170820445976 13.821020251989051 0.0000000000000000 3.9656362957330207
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LIBCALLS 18
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.12157378544725 13.820831478957400 0.0000000000000000 3.9655899465557289
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LIBCALLS 19
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.12190902409918 13.821095885466233 0.0000000000000000 3.9655310732858191
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LIBCALLS 20
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.12270578464654 13.821806190548854 0.0000000000000000 3.9654603894825375
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LIBCALLS 21
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.12394226924755 13.822942298269552 0.0000000000000000 3.9653789701528157
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LIBCALLS 22
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.12558369933174 13.824471866833779 0.0000000000000000 3.9652882392864672
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LIBCALLS 23
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.12758334335854 13.826351196916939 0.0000000000000000 3.9651899208403507
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LIBCALLS 24
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.12988392857540 13.828526429544008 0.0000000000000000 3.9650859962581815
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LIBCALLS 25
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13241933900565 13.830935038404082 0.0000000000000000 3.9649786471076300
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LIBCALLS 26
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13511663668885 13.833507593821677 0.0000000000000000 3.9648702062183578
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LIBCALLS 27
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13789821166085 13.836169765592846 0.0000000000000000 3.9647630647732250
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LIBCALLS 28
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14068416314257 13.838844520440762 0.0000000000000000 3.9646596094056243
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LIBCALLS 29
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14339478125902 13.841454456993119 0.0000000000000000 3.9645621614306648
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LIBCALLS 30
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14595299166797 13.843924209084781 0.0000000000000000 3.9644728862209537
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LIBCALLS 31
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14828672908391 13.846182838096166 0.0000000000000000 3.9643937231592781
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LIBCALLS 32
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.15033121417270 13.848166127650318 0.0000000000000000 3.9643263326484774
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LIBCALLS 33
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.15203097820654 13.849818691045462 0.0000000000000000 3.9642720350529470
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LIBCALLS 34
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.15334158494318 13.851095804201121 0.0000000000000000 3.9642317563508436
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LIBCALLS 35
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.15423101277941 13.851964884709183 0.0000000000000000 3.9642060118064197
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LIBCALLS 36
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.15468060067406 13.852406550643760 0.0000000000000000 3.9641948735126151
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LIBCALLS 37
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.15468556770435 13.852415210893483 0.0000000000000000 3.9641979705462513
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LIBCALLS 38
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.15425506702360 13.851999160128511 0.0000000000000000 3.9642145018322728
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LIBCALLS 39
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.15341177086162 13.851180175004831 0.0000000000000000 3.9642432622019754
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LIBCALLS 40
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.15219100341108 13.849992631968849 0.0000000000000000 3.9642826797086155
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LIBCALLS 41
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.15063948253476 13.848482189284203 0.0000000000000000 3.9643308764467280
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LIBCALLS 42
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14881366363778 13.846704095034502 0.0000000000000000 3.9643857194231229
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LIBCALLS 43
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14677783841711 13.844721197666447 0.0000000000000000 3.9644449063996254
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LIBCALLS 44
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14460195130079 13.842601745208173 0.0000000000000000 3.9645060327113080
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LIBCALLS 45
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14235930197236 13.840417063344470 0.0000000000000000 3.9645666751650537
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LIBCALLS 46
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14012416839108 13.838239201362184 0.0000000000000000 3.9646244709241216
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LIBCALLS 47
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13796944534135 13.836138629087953 0.0000000000000000 3.9646771958199687
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LIBCALLS 48
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13596436459642 13.834182058508610 0.0000000000000000 3.9647228360374207
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LIBCALLS 49
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13417236277201 13.832430452024822 0.0000000000000000 3.9647596471475066
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LIBCALLS 50
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13264918465853 13.830937266579358 0.0000000000000000 3.9647862263274365
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LIBCALLS 51
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13144121811348 13.829746970164395 0.0000000000000000 3.9648015300858930
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LIBCALLS 52
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13058418584075 13.828893856279002 0.0000000000000000 3.9648049379175174
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LIBCALLS 53
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13010212355317 13.828401171909800 0.0000000000000000 3.9647962482159476
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LIBCALLS 54
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13000675986638 13.828280567696357 0.0000000000000000 3.9647757005033171
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LIBCALLS 55
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13029725443062 13.828531873218640 0.0000000000000000 3.9647439679967813
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LIBCALLS 56
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13096031859556 13.829143196581525 0.0000000000000000 3.9647021412055241
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LIBCALLS 57
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13197071275096 13.830091344339912 0.0000000000000000 3.9646517009757813
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LIBCALLS 58
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13329208290526 13.831342554670950 0.0000000000000000 3.9645944691057076
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LIBCALLS 59
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13487817952188 13.832853532802908 0.0000000000000000 3.9645325717081379
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LIBCALLS 60
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13667431785007 13.834572772174083 0.0000000000000000 3.9644683636269380
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LIBCALLS 61
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13861917436014 13.836442137716100 0.0000000000000000 3.9644043716683206
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LIBCALLS 62
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14064674344610 13.838398678492441 0.0000000000000000 3.9643432117931376
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LIBCALLS 63
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14268847880851 13.840376626541268 0.0000000000000000 3.9642875107994442
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LIBCALLS 64
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14467552446979 13.842309527587247 0.0000000000000000 3.9642398279114381
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LIBCALLS 65
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14654097615647 13.844132438475109 0.0000000000000000 3.9642025589783412
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LIBCALLS 66
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14822207995957 13.845784117078871 0.0000000000000000 3.9641778771678413
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LIBCALLS 67
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14966231911774 13.847209123749478 0.0000000000000000 3.9641676470155103
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LIBCALLS 68
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.15081329445576 13.848359751049152 0.0000000000000000 3.9641733618391299
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LIBCALLS 69
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.15163634076458 13.849197700537186 0.0000000000000000 3.9641960937768981
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LIBCALLS 70
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.15210380659516 13.849695432596437 0.0000000000000000 3.9642364336978391
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LIBCALLS 71
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.15219997215792 13.849837127658775 0.0000000000000000 3.9642944914660605
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LIBCALLS 72
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.15192153900722 13.849619213627008 0.0000000000000000 3.9643698667021590
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LIBCALLS 73
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.15127769530471 13.849050434626310 0.0000000000000000 3.9644616585289247
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LIBCALLS 74
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.15028974592457 13.848151458176057 0.0000000000000000 3.9645684873567908
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LIBCALLS 75
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14899032381624 13.846954040343237 0.0000000000000000 3.9646885325372980
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LIBCALLS 76
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14742221364327 13.845499789571511 0.0000000000000000 3.9648195821504211
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LIBCALLS 77
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14563684020112 13.843838588134755 0.0000000000000000 3.9649591055666282
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LIBCALLS 78
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14369246883172 13.842026744273829 0.0000000000000000 3.9651043223068876
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LIBCALLS 79
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14165219754119 13.840124957235691 0.0000000000000000 3.9652522794782556
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LIBCALLS 80
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13958181195608 13.838196181062383 0.0000000000000000 3.9653999492835532
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LIBCALLS 81
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13754757713065 13.836303471774007 0.0000000000000000 3.9655443071963385
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LIBCALLS 82
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13561405478509 13.834507896249461 0.0000000000000000 3.9656824354232736
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LIBCALLS 83
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13384198639028 13.832866571528193 0.0000000000000000 3.9658115908515681
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LIBCALLS 84
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13228634940748 13.831430891696755 0.0000000000000000 3.9659292903699495
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LIBCALLS 85
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13099461122306 13.830244986101496 0.0000000000000000 3.9660333724384569
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LIBCALLS 86
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13000526350720 13.829344440260281 0.0000000000000000 3.9661220782532145
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LIBCALLS 87
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.12934661713206 13.828755299191645 0.0000000000000000 3.9661940662588862
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LIBCALLS 88
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.12903595764971 13.828493364127572 0.0000000000000000 3.9662484623936765
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LIBCALLS 89
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.12907904533250 13.828563786156602 0.0000000000000000 3.9662848954537067
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LIBCALLS 90
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.12946994320248 13.828960955791626 0.0000000000000000 3.9663034756730777
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LIBCALLS 91
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13019123489619 13.829668684955367 0.0000000000000000 3.9663048073711558
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LIBCALLS 92
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13121457766835 13.830660675785223 0.0000000000000000 3.9662899643566578
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LIBCALLS 93
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13250159637499 13.831901269302985 0.0000000000000000 3.9662604605307470
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LIBCALLS 94
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13400508153813 13.833346464674193 0.0000000000000000 3.9662181906403653
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LIBCALLS 95
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13567049003717 13.834945196074795 0.0000000000000000 3.9661653991148187
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LIBCALLS 96
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13743766487022 13.836640848231452 0.0000000000000000 3.9661045863001441
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LIBCALLS 97
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.13924277096038 13.838372983906890 0.0000000000000000 3.9660384593805307
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LIBCALLS 98
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14102036682124 13.840079246589914 0.0000000000000000 3.9659698320311318
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LIBCALLS 99
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14270555407057 13.841697390518378 0.0000000000000000 3.9659015537535014
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LIBCALLS 100
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Energy Components (TRRHOH, EREP, ENTE, ECOUL) -261.14423615166146 13.843167378892108 0.0000000000000000 3.9658364191978137
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