%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 1
Si 0.8724847 0.00221185 0.02289637
C 1.67379443 0.00517678 1.78278152
C 1.72873442 -1.511047 -0.82298053
C 1.73908512 1.50460407 -0.83248932
H 1.36210987 -0.87655532 2.36049152
H 1.36797844 0.89305567 2.35405482
H 2.77472638 0.00122977 1.72593582
H 2.82678345 -1.44177608 -0.75521802
H 1.45870659 -1.57475019 -1.88656305
H 1.41957091 -2.45449128 -0.35123093
H 2.83689329 1.42864424 -0.76645924
H 1.43706949 2.45275872 -0.3654981
H 1.46782888 1.56490617 -1.89598111
Cu -1.42379605 0.01085486 -0.02773767
C -3.3529946 0.01642256 -0.06850033
N -4.52760723 0.01996277 -0.09285923

-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


