%mem=3200mb
%nproc=4
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
freq 5D 7F scf=nosym empiricaldispersion=gd3

Bitartekari zentralaren dobletea base handiagoa erabiliz:

0 1
N 3.09999606 -0.66945043 -0.0297231
C 1.79432273 -1.05407775 -0.04994753
N 0.99865418 0.00711181 -0.00185198
C 1.82982272 1.11538218 0.05124213
C 3.13891764 0.71068539 0.03472652
H 1.46629834 -2.08048255 -0.09834293
H 3.89768727 -1.28829111 -0.05704219
H 1.42111939 2.11246889 0.09692522
H 4.06698248 1.26079549 0.06175454
Ni -0.89161538 -0.0008812 -0.00215445
P -2.94126755 -0.00312926 0.0030478
H -3.67645757 -1.18723538 0.30122658
H -3.67330522 0.84431379 0.88484416
H -3.6846511 0.33363654 -1.1656807

-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


