%mem=3200mb
%nproc=4
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
5D 7F scf=nosym

Bitartekari zentralaren dobletea base handiagoa erabiliz:

0 1
I 1.62529 -0.156257 0.024274
Ir -1.14432 0.021487 0.015626
C -2.982831 0.139519 0.010253
P -0.855407 2.325646 0.015935
P -1.152345 -2.300778 0.016301
O -4.144554 0.214135 0.007221
H -1.98388 3.175412 0.012257
H -0.140415 2.880068 1.096844
H -0.133658 2.879684 -1.06067
H -2.380131 -2.999416 0.012867
H -0.507427 -2.942673 -1.060275
H -0.513928 -2.941863 1.097228

-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


