%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:

2 1
C -1.2468881 -0.0000682 -0.03692939
N -2.07584992 1.05620688 0.21164327
C -3.37176357 0.66601304 0.16285254
C -3.36703218 -0.7040747 -0.12652243
N -2.06848994 -1.07208628 -0.23780166
H -4.2007753 1.34901405 0.31520333
H -4.19127612 -1.39583521 -0.26456358
H -1.77105743 2.01445922 0.39538651
H -1.75706577 -2.02076972 -0.4566901
Os 0.78101799 0.00023436 -0.00327418
O 1.20243417 1.57763545 -0.47276416
O 1.26303211 -0.33373798 1.59355072
O 1.21264406 -1.25145391 -1.06776587

-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


