ZnO10pbe.dat 1.17 KB
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%chk=ZnO10pbe
%mem=1500mb
%nproc=12
#p pbepbe/6-31G* td(singlets,nstates=10) 

ZnO 10

0 1
O        3.25422625       1.27930585      -2.54529614 
Zn        2.24859735      -0.44790645      -2.74547013 
O        3.22448354      -2.01425234      -3.19002709 
Zn        3.40374636      -1.80554341      -5.20959503 
O        5.25270943      -2.29560427      -5.24774549 
Zn        5.99419054      -0.54286846      -5.22935256 
O        6.28848283      -0.42881245      -3.16157625 
Zn        5.12324614      -1.93265943      -3.19033674 
Zn        4.96040891       0.94341796      -3.28777063 
O        5.13698492       1.15172617      -5.30695890 
Zn        0.60201850      -0.16611529      -5.28308763 
O        2.30611968      -0.50267796      -6.02913818 
Zn        3.31139087       1.22419605      -5.82287052 
O       -0.72661336       1.20584185      -5.41057105 
Zn       -0.43367086       1.32094499      -3.34238586 
O        0.42394706      -0.37365245      -3.26432151 
Zn        2.15599088       2.58444037      -3.36102890 
O        0.30716576       3.07376050      -3.32446397 
Zn        0.43812201       2.71026983      -5.38146546 
O        2.33665319       2.79214294      -5.38100795