%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
N 1.04317546 0.000823 0.00832497
C 1.7213533 -0.45381053 1.08763748
C 3.11132705 -0.50571769 1.12150124
C 3.83428314 -0.07434073 0.00681875
C 3.13438924 0.39535187 -1.107101
C 1.74367768 0.41833143 -1.07173885
H 1.11977096 -0.77802196 1.9303642
H 3.61012404 -0.87898047 2.0098909
H 4.91981279 -0.10357899 0.00622941
H 3.65159994 0.74124945 -1.9960376
H 1.15950801 0.77447453 -1.91382512
Ir -1.12171472 0.05910994 0.00942947
C -2.9823815 0.10919249 0.01036233
P -0.99270663 2.20616658 0.92897346
P -1.10925593 -2.0917716 -0.91017304
O -4.13564744 0.14023626 0.01094323
H -2.16979174 2.83000989 1.38126665
H -0.16664768 2.35642814 2.06264189
H -0.46392932 3.22344843 0.10647596
H -2.3186757 -2.65159703 -1.36092491
H -0.2938962 -2.28608209 -2.04489319
H -0.63472315 -3.13595653 -0.08830618

-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


