%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 -1.89576531 -1.052019 -0.07097661
C -3.00311376 0.4419596 -0.17819772
H -2.85022073 0.97489688 -1.11920955
H -4.03057758 0.0728533 -0.13813373
H -2.8359915 1.11809928 0.66356932
Ta 0.26810036 -0.02906145 -0.04458292
C 1.24627716 -0.06496879 -2.02633617
C 1.89468106 -1.41461971 0.43574868
C 0.77967682 0.76263518 1.95454581
C 0.22642202 2.12193592 -0.49691804
H 1.36929326 -1.10382389 -2.36909104
H 2.23938744 0.40567522 -2.02445728
H 0.63077849 0.45749526 -2.77430244
H 1.70401308 -1.87522333 1.41687894
H 2.88483821 -0.94122478 0.47185534
H 1.92961568 -2.21564855 -0.31835166
H 1.74568089 1.28594252 1.97591256
H 0.81918123 -0.04771018 2.69737131
H 0.00925791 1.4766386 2.285917
H -0.22788931 2.276377 -1.48755647
H 1.21961139 2.58929387 -0.50640491
H -0.38745149 2.64889018 0.24871646

-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


