%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 1
S -1.5874805 0.31199287 0.28323884
C -1.99496191 -1.47440436 0.10119951
H -1.45201285 -2.07086655 0.84206521
H -3.07393082 -1.60009421 0.25610825
H -1.73007239 -1.82983045 -0.90026587
Cr 0.66936727 0.19773396 -0.09244693
O 1.14819066 1.71596454 0.03875374
O 1.26880575 -0.7685948 1.03290823
O 0.85455379 -0.41408801 -1.55906098

-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


