%mem=3200mb
%nproc=4
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
freq 5D 7F scf=nosym empiricaldispersion=gd3

Bitartekari zentralaren dobletea base handiagoa erabiliz:

2 3
N 1.26595836 -0.07052967 0.01205989
H 1.67464866 0.86071471 -0.11003485
H 1.68264729 -0.65063249 -0.72220064
H 1.66468175 -0.43229571 0.88343766
Cr -0.8773456 0.00533794 -0.00450071
O -3.04200925 0.03604591 -0.00139061
O -0.97007872 0.28950953 2.10767161
O -1.09121225 -2.06087309 0.24432426
O -0.85242137 2.08849917 -0.25979256
O -0.97594806 -0.31584448 -2.11202842
H -3.63840941 0.80188662 -0.07598023
H -3.59923716 -0.75724733 0.09042461
H -1.78828683 0.13338398 2.61280367
H -0.33679824 0.69788049 2.7247378
H -0.95072278 -2.538195 1.08217234
H -0.97485638 -2.70860108 -0.47459191
H -0.92328906 2.75139251 0.45029364
H -0.93187189 2.56430418 -1.105785
H -0.34687137 -0.07440214 -2.81514459
H -1.80957027 -0.55356619 -2.5570566

-H -C -N -O -P -B -S -Al -Cl -F -He -Si 0
6-31+g*
****
-Pd -Os -Au -W -Fe -K -Ti -Cu -Co -Pt -Ag -Cr -V -Sc -Mn -Hf -Ir -I -Br -Ta -Zn -Zr -Mo -Re -Ru -Rh -Ru -Ni -Nb -Xe -Sn -In -Y -Ga -Hg 0
sdd
*******************

-Pd -Os -Au -W -Fe -K -Ti -Cu -Co -Pt -Ag -Cr -V -Sc -Mn -Hf -Ir -I -Br -Ta -Zn -Zr -Mo -Re -Ru -Rh -Ru -Ni -Nb -Xe -Sn -In -Y -Ga -Hg 0
sdd


