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

Bitartekari zentralaren dobletea base handiagoa erabiliz:

0 1
N -1.451403 0.002755 0.006773
C -2.658951 0.004638 0.012353
S -4.239418 0.00709 0.019633
Ta 0.561592 -0.000525 -0.002478
C 1.438876 -0.07934 2.014799
C 1.432654 2.019658 0.07092
C 1.420434 0.075555 -2.027772
C 1.426145 -2.023216 -0.083823
H 1.114015 0.792309 2.602226
H 2.537134 -0.090902 2.009635
H 1.095313 -0.985329 2.536136
H 1.099747 2.605782 -0.798591
H 2.530974 2.018373 0.074932
H 1.093435 2.539912 0.979148
H 2.518737 0.082224 -2.032772
H 1.07605 0.98296 -2.546043
H 1.086329 -0.794756 -2.612034
H 1.099404 -2.608453 0.788629
H 2.524393 -2.024857 -0.097511
H 1.077568 -2.542615 -0.988982

-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


