%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
C -0.06492031 -0.03965136 2.26864435
H 0.78859217 0.4988306 2.71372836
H -0.98324246 0.43055356 2.65822825
H -0.03682379 -1.07021673 2.66058038
Ta -0.00064292 -0.00120288 0.09703856
C -0.81070149 1.87233182 -0.73517529
C -1.83957432 -0.81421235 -0.80613479
C 0.84757966 -1.84574897 -0.761011
C 1.8773133 0.84259628 -0.69034677
H -1.8564868 2.0081627 -0.41848044
H -0.78833274 1.91331396 -1.83269496
H -0.23187403 2.73044428 -0.35858883
H -1.99103804 -1.85431066 -0.47691019
H -1.83033308 -0.81242689 -1.90463717
H -2.71333706 -0.22869276 -0.48023583
H 0.89568198 -1.83965829 -1.85837582
H 0.24755648 -2.71801203 -0.4587193
H 1.87164343 -1.99601659 -0.38402045
H 2.01150232 1.87307397 -0.32601881
H 1.92107547 0.86987987 -1.7875634
H 2.73424223 0.24755545 -0.33741387

-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


