%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
S 1.48701602 -0.32425186 -0.22212816
C 1.83738377 -1.96759077 -0.07132671
N 1.88836183 -3.12898918 0.06076845
Y -1.05669493 0.05892048 0.01659485
O -3.42518026 -0.41973121 -0.10003294
O -0.86346549 0.68782258 2.29763062
O -1.04581442 -2.25515111 0.45671786
O -0.84459439 2.39194104 -0.27159642
O -1.15506382 0.07959504 -2.34770415
H -4.18476427 0.17678072 0.0527532
H -3.81996959 -1.27639734 -0.35669718
H -1.50596864 0.91048975 2.99939206
H -0.00033075 0.57910695 2.7472801
H -1.65100436 -2.86301916 0.92163934
H -0.19507179 -2.75781579 0.34143673
H -0.64217061 3.05173706 0.42080343
H -0.76838133 2.86481367 -1.12395998
H -0.34590805 -0.10797909 -2.86554191
H -1.89333754 0.10751817 -2.98660984

-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


