%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 6
Si -1.70857732 0.00123872 0.0022812
C -2.3713382 -1.7317115 -0.44087158
C -2.37623459 0.48083955 1.7238514
C -2.37813121 1.24927697 -1.27535028
H -2.01085136 -2.47305551 0.28264223
H -2.01325423 -2.0338298 -1.43260575
H -3.4723863 -1.75623433 -0.44569313
H -3.4773366 0.4830484 1.74515016
H -2.02233985 1.4800462 2.00561524
H -2.01667498 -0.22524783 2.48228971
H -3.47926123 1.26086236 -1.2925673
H -2.01823952 0.99498057 -2.27975897
H -2.02408458 2.26074352 -1.04164415
Fe 0.84716487 0.00080223 -0.00122582
Cl 1.31431766 -0.59532393 -2.13950867
Cl 1.32015399 2.14896349 0.55171314
Cl 1.31746844 -1.55421712 1.58159359

-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


