%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
Cl 1.19073271 -0.01361147 -0.01487072
Cr -1.16999295 0.00314685 -0.00216765
O -3.30410473 0.01638054 0.00948687
O -1.08287871 0.51883952 2.03496979
O -1.0924476 -2.04305728 0.49885592
O -1.06917219 2.04846986 -0.50333893
O -1.11192616 -0.51288469 -2.04056103
H -3.87755555 0.63657657 0.48987841
H -3.88928814 -0.59011469 -0.47423147
H -1.51076194 -0.04477483 2.70270917
H -0.13302991 0.55438955 2.26715387
H -0.14155117 -2.27292697 0.51770107
H -1.52840235 -2.71176567 -0.05614191
H -1.48565549 2.72172643 0.06107312
H -0.11502141 2.2630836 -0.53505083
H -0.16508466 -0.56480983 -2.28176332
H -1.53625136 0.05810046 -2.70428301

-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


