%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
C 1.31060131 0.0506197 0.02909302
C 1.91630798 1.23327508 0.49467271
C 3.30680614 1.37983332 0.54504424
C 4.136477 0.33309022 0.12532633
C 3.56193655 -0.85190793 -0.34136797
C 2.16695609 -0.98869441 -0.38777858
H 1.29397646 2.06410923 0.82754394
H 3.74361421 2.30741519 0.91045414
H 5.21800457 0.44172808 0.16234321
H 4.1970104 -1.67244638 -0.67032518
H 1.74868212 -1.92329381 -0.75601363
Nb -0.91234362 -0.22262392 -0.06659181
N -2.66801653 0.69103102 0.30717623
N -1.27703507 -2.03905642 -0.78689471
N -0.5551883 0.97017653 -1.67262857
N -0.53412489 -0.45653346 1.91631932
H -3.55017986 0.21653 0.12290135
H -2.85274014 1.6205327 0.67842384
H -1.34163668 -2.26243476 -1.77651326
H -1.33295069 -2.8812922 -0.22037862
H -1.30525073 1.51162921 -2.0972822
H 0.34738894 1.28863546 -2.0106602
H 0.37305153 -0.45317566 2.37167063
H -1.27774477 -0.35788633 2.6043692

-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


