%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
I 1.869913 -0.000246 0.000185
Ta -0.855767 -0.00028 0.000107
C -1.73873 -0.000539 2.005861
C -1.738872 -2.005974 -0.000172
C -1.73857 -0.000023 -2.005714
C -1.738943 2.005368 0.000341
H -1.398952 -0.888333 2.559466
H -2.836634 -0.002512 2.001106
H -1.402044 0.889137 2.558249
H -1.399217 -2.559635 -0.887974
H -2.836778 -2.000979 -0.002152
H -1.402316 -2.558441 0.889499
H -2.836474 0.001971 -2.001064
H -1.401842 -0.889682 -2.5581
H -1.398724 0.887789 -2.559255
H -1.399278 2.559042 0.888134
H -2.836849 2.000323 0.002369
H -1.402448 2.557851 -0.889341

-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


