%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
C 1.310601 0.05062 0.029093
C 1.916308 1.233275 0.494673
C 3.306806 1.379833 0.545044
C 4.136477 0.33309 0.125326
C 3.561937 -0.851908 -0.341368
C 2.166956 -0.988694 -0.387779
H 1.293976 2.064109 0.827544
H 3.743614 2.307415 0.910454
H 5.218005 0.441728 0.162343
H 4.19701 -1.672446 -0.670325
H 1.748682 -1.923294 -0.756014
Nb -0.912344 -0.222624 -0.066592
N -2.668017 0.691031 0.307176
N -1.277035 -2.039056 -0.786895
N -0.555188 0.970177 -1.672629
N -0.534125 -0.456533 1.916319
H -3.55018 0.21653 0.122901
H -2.85274 1.620533 0.678424
H -1.341637 -2.262435 -1.776513
H -1.332951 -2.881292 -0.220379
H -1.305251 1.511629 -2.097282
H 0.347389 1.288635 -2.01066
H 0.373052 -0.453176 2.371671
H -1.277745 -0.357886 2.604369

-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


