%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 -1.17942237 -0.01691826 0.00939574
C -1.88445644 -1.24169418 0.09695006
C -3.28468427 -1.32195973 0.10281029
C -4.05768434 -0.15428028 0.02061735
C -3.39997217 1.08088037 -0.0651435
C -1.99741057 1.13547129 -0.06935137
H -1.31213714 -2.16796282 0.16755884
H -3.77792003 -2.29508452 0.1728005
H -5.14803879 -0.20670487 0.02505064
H -3.98436534 2.00284266 -0.12779425
H -1.50700554 2.10741127 -0.13321638
Fe 0.92147335 0.0371848 -0.00775824
Cl 1.80724904 -1.18433511 1.89313144
Cl 1.84465848 -1.07027699 -1.95686612
Cl 1.44316714 2.41432936 0.02466199

-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


