%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 3
C 0.25305516 0.08834262 0.008264
C 0.94864285 1.33176359 0.0369874
C 2.33892812 1.4376815 0.04086315
C 3.13516665 0.28107927 0.01357634
C 2.50846417 -0.97100622 -0.01656232
C 1.10516323 -1.04387799 -0.01772187
H 0.3919998 2.27486505 0.06106773
H 2.83436923 2.40467514 0.06456678
O 4.48096695 0.48506796 0.01873481
H 3.09098386 -1.88613161 -0.03918786
H 0.68122952 -2.05359022 -0.04497066
C 5.34704902 -0.64686877 -0.0089836
H 5.19819331 -1.23844838 -0.92207034
H 6.360439 -0.24367473 0.00177895
H 5.19705458 -1.28346061 0.87310761
Cr -1.78710581 -0.04066603 0.00664937
O -4.00336351 -0.18116873 0.00245738
O -1.65313379 -1.54057615 -1.48279317
O -1.87400251 1.42972736 -1.51257719
O -1.67448539 -1.50816158 1.52496581
O -1.85799421 1.46725581 1.49408712
H -4.59386722 -0.05958559 -0.75954334
H -4.57693857 -0.37777056 0.76165459
H -2.18797399 -1.48107229 -2.2917457
H -0.71671734 -1.55139571 -1.763839
H -0.94777555 1.66791133 -1.71555117
H -2.34147895 2.26544268 -1.34360044
H -2.033222 -2.39744399 1.36424889
H -0.72144884 -1.62318042 1.71313264
H -0.93543251 1.60938874 1.78344551
H -2.38655525 1.33945653 2.29920761

-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


