%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 3
N -1.63561261 0.16074491 -0.01871708
C -2.01204321 1.58705927 -0.25100239
C -2.25234002 -0.66025851 -1.10271832
C -2.2244155 -0.27028209 1.28623514
H -3.10248018 1.70911634 -0.24331371
H -1.64274047 1.91174043 -1.22845883
H -1.59404657 2.21526584 0.54018733
H -3.34109141 -0.52658786 -1.11750403
H -2.04924802 -1.7214307 -0.93400948
H -1.84821086 -0.36202159 -2.07124117
H -3.3191528 -0.21053949 1.25416974
H -1.86858508 0.38303042 2.08572992
H -1.9380446 -1.30316548 1.50214938
Cr 0.53881004 -0.09064589 0.00575952
O 2.71587908 -0.29659063 0.06377738
O 0.38173135 -2.20270097 0.23903213
O 0.78726194 0.16313525 2.07354196
O 0.73435038 -0.33571967 -2.0809748
O 1.03045629 1.98922145 -0.15357407
H 3.29509285 -0.58462762 -0.66375909
H 3.23475884 -0.35310197 0.88570819
H 1.09595755 -2.74216788 0.62176927
H -0.28241924 -2.82634709 -0.1035671
H 0.45744486 -0.44067821 2.76289545
H 0.82863589 1.05179093 2.47167414
H 0.64334353 -1.16319905 -2.58540717
H 0.88735983 0.37825944 -2.72425755
H 0.53890471 2.74254756 -0.52454717
H 1.96706544 2.25232388 -0.10701759

-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


