%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
C 1.08890342 -0.01600559 -0.0070772
O 2.22562839 -0.02638386 -0.00965073
Cr -0.89705447 0.00191889 -0.0022202
O -3.0431552 0.02115394 0.00521723
O -1.03902477 0.27789725 2.04852108
O -1.04497256 -2.03871786 0.26630283
O -1.01041895 2.04475939 -0.27023499
O -1.05348932 -0.27076276 -2.05265019
H -3.61211611 0.80592125 -0.09523096
H -3.62528795 -0.75422836 0.10301003
H -1.89496972 0.33832619 2.51230998
H -0.3334386 0.35165625 2.71692743
H -0.86240183 -2.48507185 1.11477867
H -0.87585614 -2.68476345 -0.44555597
H -0.82667934 2.68728322 0.44120026
H -0.82213194 2.48781383 -1.1191962
H -0.35188445 -0.35783337 -2.72364974
H -1.91199017 -0.31619514 -2.513382

-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


