%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
Si 1.50895151 -0.00499561 0.00894086
H 1.95432968 1.37392765 0.33536812
H 1.93598451 -0.95933366 1.06482124
H 1.99527993 -0.43168885 -1.32608898
Co -0.83307017 -0.044784 -0.00716083
N -0.78223012 0.08751616 2.01771407
N -3.07896115 -0.14866611 -0.05225238
N -0.78625724 -0.13837859 -2.03312539
N -0.77069493 -2.06937497 0.14257156
N -0.95483414 1.97977012 -0.10045235
H -0.26723253 0.90058373 2.36966246
H -1.71210469 0.15699762 2.44275862
H -0.33529349 -0.71002915 2.47955672
H -3.52545966 0.68940898 -0.43446277
H -3.43891796 -0.9139459 -0.62918941
H -3.53495264 -0.28427245 0.85417307
H -0.28454569 -0.94859676 -2.40801447
H -1.71732726 -0.1710244 -2.46050044
H -0.31455932 0.65847489 -2.47148318
H 0.03444869 -2.44083452 0.65662798
H -1.59443296 -2.43418419 0.63072148
H -0.75393496 -2.56844395 -0.75158162
H -0.06407699 2.46890331 0.0325369
H -1.32246088 2.33684914 -0.98726139
H -1.58213279 2.36369153 0.61284301

-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


