%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
O -0.00013918 1.88985709 -0.77803711
Ir -0.00001419 0.11038821 -0.08239249
C 0.00008447 -1.65195471 0.57260931
P 2.29389633 0.17694684 -0.08209814
P -2.29389123 0.17694187 -0.08161782
O 0.00014915 -2.77173008 0.97801953
H 3.06245038 -0.77800079 -0.80766324
H 2.89188534 1.36409702 -0.57976347
H 3.03590669 0.05471839 1.12772456
H -3.06267083 -0.77975838 -0.80460418
H -3.03553421 0.05768212 1.12874214
H -2.89200471 1.36299744 -0.58173409

-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


