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.xtbrc
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.xtbrc
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$cmd bin/xtb --define --copy --input .xtbrc test/coord
$date 2019/02/21 at 18:42:07.355
$gfn
method=2
scc=true
periodic=false
$scc
maxiterations=250
temp=300.0000000000000
broydamp=.4000000000000000
$opt
optlevel=normal
microcycle=20
maxcycle=0
maxdispl=2.000000000000000
hlow=.2000000000000000E-01
s6=70.00000000000000
kstretch=.4000000000000000
kbend =.1300000000000000
ktorsion=.7500000000000000E-02
ts=0
tsroot=0
exact rf=false
$thermo
temp=298.1500000000000
sthr=50.00000000000000
$md
temp=298.1500000000000
time=50.00000000000000
dump=100.00000000000000
velo=0
nvt=1
skip=500
step=5.000000000000000
hmass=2
shake=2
sccacc=1.000000000000000
$reactor
kpush=0.1
density=1
alp=0.5
max=200
$siman
dump=1000.000000000000
n=3
ewin=20.00000000000000
temp=1000.000000000000
enan=0
check=0
$hess
sccacc=.3000000000000000
step=.5000000000000000E-02
$modef
n=31
step=1.000000000000000
updat=.2000000000000000
local=0
vthr=.000000000000000
prj=0
mode=7
$cube
step=.5000000000000000
pthr=.1000000000000000E-01
$symmetry
desy=.1000000000000000
maxat=500
$embedding
at=7
es=true
$write
geosum=false
esp=false
mos=false
gbw=false
tm mos=false
tm basis=false
lmo=false
density=false
spin population=true
spin density=false
fod=false
wiberg=true
dipole=true
charges=true
mulliken=true
orbital energies=true
geosum=false
distances=true
angles=false
torsions=false
modef=true
$path
nrun=1
npoint=25
anopt=10
kpush=0.003
kpull=-0.015
ppull=0.05
alp=1.2
$wall
potential=logfermi
alpha=30
beta=6.000000000000000
temp=300.0000000000000
autoscale=1.000000000000000
axisshift=3.500000000000000
$end