%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 -2.59617035 -0.00037936 -0.288481
H -2.92904472 0.99510812 0.5666984
H -2.92864828 -0.99632258 0.56632195
Ta 0.0840699 0.00006597 -0.08437096
C 0.96832819 1.97751985 -0.02953656
C 1.08773458 0.00018462 -2.00436048
C 0.96901261 -1.97709531 -0.02962378
C 0.8690246 0.00027178 1.93752675
H 0.65470981 2.51222484 -0.93956719
H 2.06228412 2.01291544 0.02601784
H 0.56520163 2.51259509 0.84402855
H 0.76190673 -0.89072874 -2.56310047
H 2.18338254 -0.00003792 -1.972079
H 0.762249 0.89130565 -2.56297628
H 2.06292278 -2.0120798 0.02707539
H 0.65658424 -2.51150645 -0.94024862
H 0.56516337 -2.51271969 0.84325621
H 0.4941135 0.89169567 2.46314279
H 1.96298647 0.00051702 2.01136052
H 0.49450029 -0.89121422 2.46330495

-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


