%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 3
C -0.2939989 0.0167682 -0.01441916
C -1.05186657 -1.16616832 -0.18883181
C -2.45076518 -1.19257777 -0.17007436
C -3.14981035 0.00079967 0.02683601
C -2.46102385 1.20211204 0.20308384
C -1.06089005 1.1912237 0.17918351
H -0.54579032 -2.12106945 -0.34882426
H -2.99631015 -2.12181989 -0.30693093
Cl -4.90089587 -0.01047821 0.05278866
H -3.0126637 2.12518401 0.35610678
H -0.56687658 2.15521104 0.33111365
Cr 1.76156404 0.01674187 -0.03906621
O 3.96890082 -0.06744404 0.13813359
O 1.77674704 -1.70138224 1.2828826
O 1.90323408 1.53846811 1.44915683
O 2.00452501 -1.51556049 -1.47709385
O 1.69973619 1.72102881 -1.36064324
H 4.50141856 0.60134292 0.60033662
H 4.52632028 -0.44687457 -0.56166473
H 2.50397984 -1.84846061 1.91098152
H 0.94178164 -1.77802055 1.77838964
H 1.14641111 1.48098259 2.05870473
H 1.86104986 2.43032104 1.05862573
H 1.89684828 -2.38729227 -1.05274216
H 1.38269792 -1.50484698 -2.22468215
H 0.7562855 1.8571748 -1.57383845
H 2.19104237 1.80569858 -2.19475538

-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


