%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:

1 1
S 1.62338074 0.2768564 -1.02514452
C 2.38976193 -1.14094263 -0.34425157
C 3.24817023 -0.80294653 0.65896007
C 3.28818402 0.61472335 0.91360699
C 2.46142869 1.32862831 0.09443654
H 2.17581906 -2.1200926 -0.75211953
H 3.84491545 -1.52882829 1.20047016
H 3.92362763 1.07463438 1.66295595
H 2.31739104 2.40085652 0.05045604
Nb -1.30787466 0.05545906 0.09098768
N -3.11512145 0.07413988 0.83327834
N -1.28416489 -1.66901929 -0.83834126
N -1.35874156 1.57259755 -1.17455342
N -0.18498716 0.02765007 1.70389528
H -3.82118787 -0.6509325 0.71727071
H -3.47992304 0.83447066 1.41067394
H -1.50481674 -1.7996847 -1.82609949
H -0.93470844 -2.54100149 -0.44056242
H -2.23474812 2.01890443 -1.44610391
H -0.57750916 2.07454621 -1.59052036
H 0.79823088 0.29776731 1.76195321
H -0.54980959 -0.17904611 2.63318357

-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


