%mem=3200mb
%nproc=4
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
5D 7F scf=nosym

Bitartekari zentralaren dobletea base handiagoa erabiliz:

1 1
C 2.267778 0.001207 0.0001
O 3.396349 -0.004289 -0.00078
Ta -0.069018 0.000445 0.000078
C -0.956343 -1.795033 0.828472
C -0.956938 -0.828836 -1.794686
C -0.957328 1.795398 -0.828385
C -0.957444 0.829176 1.794847
H -0.506076 -2.633715 0.272699
H -2.046344 -1.880212 0.764268
H -0.656852 -1.872806 1.883581
H -0.506385 -0.274463 -2.634079
H -2.046913 -0.763825 -1.879665
H -0.65838 -1.884337 -1.871283
H -2.047375 1.879995 -0.764176
H -0.657892 1.873296 -1.883501
H -0.507496 2.634343 -0.272657
H -0.506369 0.275153 2.634199
H -2.047357 0.763296 1.879943
H -0.659715 1.884908 1.871423

-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


