%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 5
C -0.46692187 -0.03989174 0.00208041
C -1.228718 -1.22393845 0.11604272
C -2.63381992 -1.25083764 0.11969983
C -3.31510237 -0.04122774 0.00217975
C -2.63470759 1.16882645 -0.11315708
C -1.22914873 1.14497276 -0.10904265
H -0.70656093 -2.17677208 0.2124683
H -3.1856024 -2.18508981 0.21129361
Cl -5.11801846 -0.04316274 0.00188614
H -3.18734844 2.10300766 -0.20074926
H -0.69678662 2.09290207 -0.19122162
Fe 1.65201218 0.03471044 -0.004615
Cl 2.43563993 -1.12708584 1.95564295
Cl 2.41716525 -0.92420697 -2.07894773
Cl 2.26997997 2.39035761 0.09285061

-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


