%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:

3 1
S 1.18272398 -0.13195274 -1.00172575
C 2.17059665 -1.30003598 -0.09791037
C 3.2254108 -0.67028003 0.479902
C 3.22700703 0.77669601 0.28391703
C 2.17370942 1.23121184 -0.43930771
H 2.0008198 -2.36533793 -0.20909143
H 4.02018233 -1.20087837 0.9988545
H 4.02289514 1.42421563 0.64364051
H 2.0055822 2.22809732 -0.83198651
Co -0.99773112 -0.01579299 0.07029186
N -0.12245852 0.01420413 1.89099943
N -2.84914914 0.09936836 0.97369573
N -1.88848165 -0.08724321 -1.76840736
N -1.02600211 -2.04981426 0.11586167
N -0.92266113 2.00736825 -0.05945502
H -0.04447782 0.94259988 2.31998636
H -0.60093025 -0.55896719 2.59557387
H 0.84044223 -0.34655238 1.85047294
H -3.6124921 0.35210049 0.33498797
H -3.16295886 -0.76984431 1.42058454
H -2.89129904 0.79798859 1.72488684
H -1.22150283 -0.17792163 -2.54506703
H -2.53523754 -0.87629624 -1.8845291
H -2.44943189 0.74059983 -2.00113843
H -0.39568436 -2.45353261 0.81748461
H -1.94472099 -2.46286353 0.31484787
H -0.73971884 -2.4801702 -0.77135578
H -0.79944163 2.34841025 -1.01974788
H -1.75871505 2.49402839 0.28501826
H -0.13720169 2.4142466 0.45970639

-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


