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

Bitartekari zentralaren dobletea base handiagoa erabiliz:

-1 1
C 1.04780946 -0.01053287 -0.00049174
C 1.78353581 -1.2101286 -0.00059411
C 3.18114792 -1.21326635 -0.0010039
C 3.88390599 -0.00320515 -0.00134207
C 3.17951056 1.20640685 -0.00127438
C 1.77566668 1.18642492 -0.00085164
H 1.25220171 -2.15815289 -0.00033382
H 3.74425089 -2.14401747 -0.00106881
O 5.26578497 -0.10462506 -0.00177665
H 3.69687913 2.16119498 -0.00156037
H 1.24778604 2.13736209 -0.00080874
C 6.01593006 1.09282792 -0.00167589
H 5.81302985 1.70062412 0.89315487
H 7.06751785 0.79216482 -0.00177815
H 5.8129359 1.7008445 -0.89633772
Cr -0.96687838 0.00624039 0.00003539
O -1.34287925 -1.54893942 0.00018157
O -1.34694722 0.78889836 1.34295193
O -1.34762218 0.78881361 -1.34273891

-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


