%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 1
B 1.05089 0.13684791 -0.14701597
O 1.81995056 -0.00139666 0.95866883
C 3.21873877 0.19271776 0.516248
C 3.13370693 0.26254116 -1.03480641
O 1.68476446 0.33521495 -1.3266844
H 3.80467139 -0.65182032 0.88034006
H 3.57820621 1.11766306 0.97098787
H 3.60426823 1.1521077 -1.45477379
H 3.52052161 -0.63059293 -1.5289875
Rh -0.95778104 0.05221506 -0.04106661
O -3.35762371 -0.04990742 0.06575115
O -0.82055044 0.56455722 1.97500718
O -0.94343869 -1.99630325 0.34992804
O -1.15528069 2.09327814 -0.4221918
O -0.99508235 -0.45659474 -2.0617594
H -3.98382854 0.67670249 -0.10132318
H -3.9032751 -0.8200147 0.30492708
H -1.48966331 0.20795554 2.59151073
H 0.0688187 0.43190162 2.368087
H -0.20829251 -2.37490328 0.87041676
H -1.04201557 -2.5537694 -0.44803501
H -1.21424376 2.64427152 0.38412061
H -0.51374205 2.52921579 -1.01640282
H -0.16974072 -0.24931076 -2.55032526
H -1.75734999 -0.16319503 -2.5983027

-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


