%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 3.25107237 -0.08263865 -0.02615885
C 2.00245723 -0.61750056 -0.02026756
N 1.09649947 0.34445782 -0.0290581
C 1.77785056 1.54309306 -0.04119437
C 3.12724193 1.29616587 -0.03948938
H 1.79105584 -1.67793404 -0.00973672
H 4.11749478 -0.6038704 -0.02152103
H 1.24705811 2.4845084 -0.04994591
H 3.98593104 1.95025352 -0.04664306
Hg -1.36219764 -0.0110472 -0.02769946
I -2.1919857 2.55784256 -0.05453561
I -1.38373079 -2.71715684 -0.00069155

-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


