%nproc=4
%mem=6400mb
#p B3LYP/genecp scf=(maxcyc=1000,conver=8)
5D 7F scf=nosym empiricaldispersion=gd3 scrf=pcm

Bitartekari zentralaren dobletea base handiagoa erabiliz:
        
0 1
N -0.51806 -0.000033 -0.035418
C -1.19242 1.169033 -0.024875
C -2.582329 1.203876 0.006812
C -3.290021 0.000036 0.024343
C -2.582384 -1.203844 0.006809
C -1.192483 -1.16908 -0.024868
H -0.587983 2.068602 -0.048369
H -3.091958 2.161559 0.013524
H -4.376012 0.000057 0.047498
H -3.092071 -2.161497 0.013507
H -0.588069 -2.068664 -0.04833
Cr 1.492235 -0.000003 0.003661
O 1.862084 1.341333 -0.758423
O 1.849153 0.000515 1.547587
O 1.8621 -1.341832 -0.757551

-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


