%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:

-1 1
C 1.06384759 0.00008665 -0.00000021
H 1.41205517 1.03861139 0.00000024
H 1.411839 -0.51919598 0.89944043
H 1.41184057 -0.51919611 -0.89944014
Cr -0.95908631 -0.00002229 -0.00000034
O -1.33833211 -1.55740137 -0.00000009
O -1.33862635 0.77849687 1.3487856
O -1.33862805 0.77849695 -1.3487857

-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


