%nproc=4
%mem=6400mb
#p B3LYP/genecp scf=(maxcyc=1000,conver=8)
5D 7F scf=nosym empiricaldispersion=gd3 scrf=pcm

Bitartekari zentralaren dobletea base handiagoa erabiliz:
        
1 1
N -1.469124 -0.000038 0.000019
C -2.158733 -0.030841 1.164074
C -3.549582 -0.031387 1.201563
C -4.261244 -0.000045 -0.00003
C -3.54954 0.031303 -1.201601
C -2.158696 0.030762 -1.164067
H -1.565657 -0.054926 2.072305
H -4.057784 -0.056131 2.159935
H -5.347168 -0.000042 -0.00005
H -4.057715 0.056049 -2.159989
H -1.565589 0.05485 -2.072278
Ir 0.696551 0.000005 0.000003
C 2.557892 0.00006 -0.00002
P 0.62589 -2.338126 -0.014521
P 0.625693 2.338141 0.014548
O 3.711576 0.000092 -0.000033
H 1.819585 -3.0611 0.163464
H -0.195228 -2.948755 0.956588
H 0.124268 -2.955578 -1.179896
H 1.819362 3.06125 -0.163065
H -0.195199 2.948691 -0.956804
H 0.123644 2.955521 1.179777

-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


