%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
Xe 2.21378066 0.00001926 0.0000168
Ta -0.78382175 -0.0000008 -0.00000238
C -1.68872081 -0.3912786 1.92678344
C -1.68631868 -1.92782002 -0.39140155
C -1.68869847 0.39126614 -1.92680157
C -1.68635313 1.92780401 0.39138468
H -1.41025252 -1.40136999 2.25977081
H -2.78012382 -0.30291458 1.96770563
H -1.26060176 0.33659455 2.63468698
H -1.40605367 -2.26038371 -1.40117221
H -2.77769601 -1.97128153 -0.30412402
H -1.25724968 -2.63464515 0.33699876
H -2.78009956 0.30288576 -1.96773985
H -1.26055795 -0.33659798 -2.6347011
H -1.41024094 1.40136282 -2.25978208
H -1.4061111 2.26036921 1.40116132
H -2.77772952 1.97124957 0.30408766
H -1.25728131 2.63463702 -0.33700632

-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


