%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 2.47515541 -0.31968662 -0.00801923
H 2.90905244 -0.34135662 0.92547535
H 3.00998618 0.40369869 -0.50852381
H 2.80564492 -1.18956922 -0.44839384
Y 0.01420194 -0.00301598 -0.0018101
O -2.33382688 0.28869973 -0.03395639
O -0.3481179 -2.32846092 0.00704166
O -0.06310918 0.02881468 -2.35057898
O -0.08969757 -0.00059118 2.34617594
O 0.24704963 2.33893271 0.03763995
H -2.94026285 0.35763035 0.73526977
H -2.91623446 0.37007993 -0.82030596
H -1.2261837 -2.7683189 -0.02140048
H 0.29544816 -3.06926483 0.04424709
H -0.16109293 -0.73648687 -2.95816199
H 0.03258382 0.80588115 -2.94347539
H -0.20337867 -0.77289608 2.94200113
H -0.01300941 0.77061931 2.9491603
H 1.05762084 2.89124297 0.08625199
H -0.49053977 2.98764071 0.01650499

-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


