%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:

1 2
B 1.41362667 0.03550302 0.09634661
O 2.19909077 0.20284892 1.2077599
C 3.58157302 -0.07712341 0.83517402
C 3.49564008 -0.61204853 -0.61620867
O 2.10236009 -0.41344325 -1.00103537
H 3.98745175 -0.80654172 1.53974134
H 4.14735286 0.85527263 0.91267961
H 4.12783972 -0.06069011 -1.31572497
H 3.71808535 -1.68009618 -0.6912209
Cu -0.61832652 0.30071033 0.1117141
N -2.58789874 1.16154436 -0.1107833
N -0.78312671 -0.78604357 -1.72118551
N -0.58743544 0.60680829 2.22351487
H -3.32204477 0.45649904 -0.20083323
H -2.65085414 1.74498809 -0.94740544
H -2.86776867 1.7604482 0.66736069
H -1.38719906 -0.40104686 -2.44887058
H -1.07458124 -1.75463668 -1.5746301
H 0.16745206 -0.82417505 -2.09970845
H -1.18007351 -0.02074216 2.77036867
H -0.81552456 1.56011064 2.5111744
H 0.38115178 0.44148458 2.51111562

-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


