%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 1.14238712 0.08277692 -0.06250442
C 1.94431301 -0.87962864 0.59876604
C 3.34165043 -0.81209425 0.59475847
C 3.94747371 0.23711845 -0.09214876
C 3.21241882 1.20720359 -0.7734846
C 1.81815314 1.11850157 -0.75128218
H 1.49310176 -1.72667779 1.12234409
H 3.9560438 -1.54888079 1.10120011
N 5.43506299 0.32243016 -0.10435536
H 3.73065842 1.99996102 -1.3025722
H 1.25713631 1.87697598 -1.30044098
O 5.93178586 1.2509862 -0.73275269
O 6.04516455 -0.54205702 0.51596608
Y -1.12871248 -0.18452666 0.15047538
O -3.20543623 0.78435652 -0.70605786
O -1.00393254 -0.68081435 2.49147575
O -1.4422389 -2.54675853 0.09434045
O -0.95650052 2.13609863 0.66560049
O -0.89770147 -0.56310758 -2.1886041
H -3.27731632 1.60798547 -1.22549951
H -4.11618234 0.43893436 -0.6378848
H -1.66012923 -0.76551723 3.20917813
H -0.13174332 -0.6192578 2.93050743
H -1.52462586 -3.17079281 0.83991699
H -1.34806707 -3.09491298 -0.70799835
H -0.05025323 2.49442898 0.74646262
H -1.56616307 2.82780174 0.9831044
H 0.01644606 -0.56954547 -2.53479867
H -1.49980698 -0.61048984 -2.95429262

-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


