%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 1
S -1.80876648 -1.19221284 -0.49153509
C -2.57246575 -0.14898251 0.6155077
N -3.07014174 0.58284258 1.37982086
Ta 0.32325454 0.03519717 -0.17107825
C 0.83503478 0.45356661 1.91401837
C 0.14203299 2.21453661 -0.2210365
C 1.36013583 0.44110508 -2.05849872
C 2.04542975 -1.30124756 0.053332
H 0.06181006 1.09497291 2.35863249
H 1.80910237 0.94357409 2.03939486
H 0.85365678 -0.49202737 2.47667154
H -0.33041742 2.5143404 -1.16867259
H 1.10257359 2.73912871 -0.13861738
H -0.50861358 2.54645806 0.59957875
H 2.33376379 0.93231283 -1.9341008
H 0.73732216 1.07847187 -2.70257899
H 1.52924313 -0.51059642 -2.58645027
H 1.92154319 -1.93121628 0.94594157
H 3.00644697 -0.77777299 0.13773283
H 2.10049903 -1.96484606 -0.82398336

-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


