%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:

0 6
C 0.92657643 0.00005156 -0.00059705
C 1.64235782 0.47816608 1.11933875
C 3.03842545 0.47721648 1.11866524
C 3.73489625 -0.00073116 0.00073686
C 3.03918106 -0.47826118 -1.11785893
C 1.64312983 -0.47838323 -1.11985811
H 1.10297915 0.84921071 1.98733504
H 3.58387906 0.84648515 1.98355678
H 4.82211133 -0.00104757 0.00123525
H 3.58523641 -0.84782563 -1.98224388
H 1.10430874 -0.84903161 -1.98837215
Fe -1.03731389 0.00069769 -0.00056181
Cl -2.06406611 0.75728325 1.7682495
Cl -2.06445152 -0.75379752 -1.7700175

-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


