%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
N 1.12902992 -0.0272247 0.03341757
C 1.57798037 0.05416609 -1.38961399
C 1.73678928 1.10220195 0.80093547
C 1.67367935 -1.28434498 0.62861284
H 2.67407882 0.01051242 -1.44594854
H 1.23404412 0.99042714 -1.83292422
H 1.15296748 -0.7779603 -1.95449487
H 2.82903437 0.99997887 0.82596787
H 1.34907526 1.10061841 1.82173633
H 1.5017074 2.05289715 0.32033858
H 2.77070647 -1.25895912 0.63004623
H 1.36017372 -2.14489563 0.03530049
H 1.31632736 -1.38823312 1.65519829
Ir -1.14239832 0.05657834 0.05110992
C -2.99342851 0.13745968 0.06240671
P -1.15183478 2.39925235 -0.08877355
P -1.36249182 -2.28028086 0.09180032
O -4.14680822 0.18816407 0.06967043
H -2.39447588 2.99793586 -0.36513741
H -0.75661215 3.14714067 1.04005435
H -0.35401822 3.01159418 -1.07869522
H -2.67629375 -2.77712607 0.01439009
H -0.7557317 -3.0205613 -0.94486774
H -0.88775909 -2.99437497 1.2114062

-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


