%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:

0 1
C 1.31323097 0.04495716 0.07428275
C 1.93535918 1.09828193 0.76956318
C 3.32389711 1.27182806 0.78037202
C 4.12211194 0.364568 0.0825544
C 3.55361226 -0.69746536 -0.6190763
C 2.15992349 -0.84227058 -0.62042744
H 1.33051475 1.81320454 1.32612587
H 3.78118698 2.09549089 1.32109881
Cl 5.8754224 0.56394843 0.09042794
H 4.18780124 -1.39852964 -1.15413985
H 1.73922321 -1.67525444 -1.18003156
Nb -0.91605092 -0.22062408 -0.04133274
N -2.6448551 0.77669563 0.20034389
N -1.3179721 -2.08736765 -0.58112493
N -0.48543738 0.73319326 -1.78476209
N -0.5895346 -0.32626074 1.96146963
H -3.54091634 0.31402173 0.05825803
H -2.80045475 1.74472384 0.47393729
H -1.38448454 -2.40705343 -1.54369808
H -1.38248401 -2.86662923 0.06831807
H -1.21905075 1.21721068 -2.29918137
H 0.42699988 0.99738475 -2.14275018
H 0.30105731 -0.34888966 2.44816415
H -1.34855221 -0.16590363 2.62051195

-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


