%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 1.205653 0.745433 0.008276
C 2.269883 1.278384 0.123916
S 3.703859 1.97934 0.270368
Nb -0.80017 0.055033 -0.04373
N -2.795796 -0.076957 0.198713
N -0.559973 -1.666155 -0.994048
N -1.035421 1.65537 -1.24294
N -0.535096 -0.039422 1.950099
H -3.345245 -0.865953 -0.133429
H -3.408422 0.598117 0.652539
H -0.525243 -1.767617 -2.006615
H -0.29705 -2.541363 -0.544928
H -1.939935 1.996482 -1.554331
H -0.306127 2.344079 -1.406129
H 0.293731 0.312612 2.421216
H -1.287373 -0.213154 2.609923

-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


