%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:

3 1
N 3.48618567 -0.10805219 0.0393803
C 2.28125138 -0.68438648 0.099446
N 1.31520223 0.25504642 -0.01643747
C 1.99199278 1.48080036 -0.15569748
C 3.33736593 1.25604016 -0.12112412
H 2.12949207 -1.74789927 0.222833
H 4.37700288 -0.59920085 0.10235583
H 1.47110356 2.42072993 -0.26878905
H 4.18184799 1.92791652 -0.19460539
Y -0.99757324 0.06825405 -0.00803878
O -3.38605747 -0.16643145 0.00447221
O -1.0502761 0.36637134 2.32678635
O -1.00526063 -2.28194657 0.26650537
O -1.42274849 2.37810507 -0.28109708
O -1.02143394 -0.18083902 -2.34911496
H -4.05508696 0.54426121 -0.08258685
H -3.90748163 -0.99073627 0.09739902
H -1.82005679 0.374178 2.93406424
H -0.26791491 0.52172048 2.89713367
H -1.01983333 -2.78355091 1.10875019
H -1.00986312 -2.96460832 -0.43715714
H -1.5322769 3.0518551 0.42265356
H -1.52291534 2.87003212 -1.12322311
H -0.2317697 -0.16033416 -2.9300788
H -1.78358734 -0.31438373 -2.95135143

-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


