%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 1.36651786 -0.06187967 0.17723209
C 1.80726509 -1.65090757 -0.18524348
N 2.16867879 -2.74089192 -0.43065288
Fe -1.08020666 0.00159031 0.06763967
C -2.84164245 0.033333 -0.01469875
C -1.08972773 -1.21592048 1.40318669
C -0.93229175 -0.46907515 -1.67090449
C -0.97266118 1.74359974 0.49506077
O -4.00312967 0.05166855 -0.06964611
O -1.09847252 -1.98724582 2.27040859
O -0.83909281 -0.75740244 -2.79128916
O -0.92787437 2.87351592 0.77064692

-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


