%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 0.83403837 -0.33934796 0.44702105
C 1.80323426 -0.56983867 -0.45891367
H 2.85181267 -0.68877583 -0.17697437
H 1.59163509 -0.65023635 -1.52560823
H 1.16492722 -0.27792775 1.4931257
Ir -1.24778179 -0.07765421 0.13510638
C -3.12005326 0.16493075 -0.07672337
P -0.65161159 2.12664831 -0.14792601
P -1.28690748 -2.37097246 0.31918651
O -4.26671279 0.31453344 -0.19719914
H -1.60375718 3.15433919 -0.34349297
H 0.11708604 2.73157519 0.87138531
H 0.19746407 2.39374661 -1.24397852
H -2.48937735 -3.11590053 0.30794572
H -0.57523982 -3.07575776 -0.67599785
H -0.68453836 -2.94495946 1.4609035

-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


