%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
C 0.96259311 -0.09220426 0.08190637
C 1.74615749 -1.15692259 -0.16278619
H 2.83850262 -1.10436297 -0.11310141
H 1.32923364 -2.13030397 -0.42420839
H 1.49563895 0.83183423 0.3352911
Fe -1.09728044 0.0062678 0.04093848
C -2.8764346 0.04270673 -0.00151725
C -0.98745768 -1.2025521 1.34296053
C -0.89994794 -0.48562401 -1.65849278
C -0.91819969 1.72894434 0.45556948
O -4.0425828 0.05972479 -0.03065293
O -0.88946871 -1.99012535 2.20023427
O -0.74444503 -0.80196091 -2.77222908
O -0.74855571 2.85336887 0.72782767

-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


