%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:

2 1
C 1.14897505 -0.02176532 0.01048214
C 1.86170637 0.96148015 -0.69323596
C 3.2611054 0.98695245 -0.68375377
C 3.96666658 0.01805144 0.03782199
C 3.27448121 -0.97035278 0.74586355
C 1.87503605 -0.98446961 0.72805995
H 1.35398448 1.73478682 -1.26798818
H 3.79959271 1.75347539 -1.23271832
Cl 5.69919629 0.04211867 0.05453277
H 3.82356481 -1.7215622 1.30539279
H 1.37887977 -1.77199726 1.29302593
Co -0.80644523 -0.05027819 -0.01028221
N -0.81790203 -0.30641774 1.9992341
N -3.01206807 -0.09287662 -0.02131579
N -0.78105196 0.19873071 -2.02268471
N -0.76204517 -2.04204845 -0.38396099
N -0.83134881 1.9428887 0.35688093
H 0.05076293 0.0596069 2.40152928
H -1.58474763 0.16412291 2.48763997
H -0.86140407 -1.27861239 2.31516906
H -3.42819524 0.05325775 -0.94480404
H -3.40731503 -0.97818783 0.30661094
H -3.4550567 0.61751079 0.56675176
H 0.13632824 -0.07154809 -2.39144581
H -1.47039971 -0.35992635 -2.53323286
H -0.92389467 1.15802482 -2.34941393
H 0.12136891 -2.28954092 -0.84077522
H -0.80353703 -2.64457412 0.44203444
H -1.50996819 -2.37938794 -0.99649386
H 0.06313011 2.22944768 0.76713219
H -0.94596322 2.53836099 -0.46742746
H -1.55787031 2.25229864 1.00809417

-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


