%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
O 1.10645848 -0.01596784 0.13830978
H 1.63962897 0.79429115 0.0430308
H 1.69955128 -0.76970494 -0.03375301
Cr -0.99231068 0.00339508 -0.00139669
O -3.09099461 0.02384123 -0.14023358
O -1.00264034 0.41053797 2.06038807
O -1.14653497 -2.07226744 0.29001406
O -0.83762853 2.07877694 -0.29478594
O -0.98248565 -0.4016707 -2.06398648
H -3.68337008 0.77743285 0.03497905
H -3.62438114 -0.78633354 -0.04532346
H -1.72153543 0.23097409 2.69315247
H -0.17952015 0.48658785 2.57670054
H -0.88442049 -2.57690203 1.08127485
H -1.16990217 -2.70027672 -0.45489461
H -0.81364426 2.70762742 0.44940608
H -1.10198363 2.5822072 -1.08607294
H -0.26351246 -0.22494587 -2.69743503
H -1.80549977 -0.48083477 -2.57995461

-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


