%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
S 1.59163751 0.00100612 -0.05051443
H 1.81453314 -0.00330806 1.28426921
W -1.0723694 0.00038785 -0.02157272
C -1.01714614 -1.43934773 -1.50370486
C -1.01664421 1.47887596 -1.46510241
C -3.07087854 -0.00011423 -0.00898752
C -0.99200047 -1.47704862 1.41783158
C -0.99294462 1.43883776 1.45656178
O -0.99678139 -2.25033685 -2.33507702
O -0.99609968 2.3112357 -2.27502361
O -4.24638633 -0.0003196 0.0061001
O -0.94565279 -2.30860385 2.22812724
O -0.946951 2.24866083 2.28864138

-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


