%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
S -1.512971 -1.516276 -0.20346
C -2.928564 -0.589515 -0.240686
N -3.896888 0.069547 -0.264591
Ir 0.335314 0.055431 0.027796
C 1.806902 1.173682 0.202855
P 1.697987 -1.832494 -0.000866
P -1.092784 1.897691 0.048948
O 2.722789 1.881391 0.312655
H 2.668474 -1.947263 -1.019411
H 2.518156 -2.088091 1.11917
H 1.066984 -3.088599 -0.127874
H -0.50146 3.171296 0.172945
H -1.91161 2.095117 -1.079236
H -2.060515 1.95506 1.069948

-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


