%nprocshared=48
%mem=16GB
#p opt freq wb97xd/genecp scrf=(smd,solvent=acetonitrile)

wwww

0 1
 N                 -1.38278300   -0.53128300   -0.19474100
 S                 -0.28593300    0.18255700    0.99855200
 C                  1.39553200    0.31109800    0.21602300
 O                 -0.09199100   -0.62626600    2.41460400
 O                 -0.89280700    1.70959000    1.11621300
 C                  1.54109200    1.17568300   -0.85783900
 C                  2.41951900   -0.47850600    0.70916700
 C                  2.79232800    1.25122200   -1.46617100
 H                  0.71679600    1.78149800   -1.20593400
 C                  3.66590500   -0.39093500    0.08785300
 H                  2.25405800   -1.13026900    1.55447200
 C                  3.84879500    0.46867600   -0.99508200
 H                  2.93888500    1.91928100   -2.30268100
 H                  4.48584300   -0.99349600    0.45129100
 H                  4.81642700    0.53163800   -1.47268100
 C                 -1.19268200   -1.87566000   -0.48690900
 C                 -2.09199800   -2.27896300   -1.62899400
 H                 -1.95955500   -3.33889000   -1.83265300
 H                 -3.13865900   -2.09375100   -1.38034700
 H                 -1.85575200   -1.70893300   -2.52894600
 N                 -0.36773254   -2.82340803    0.07153264
 H                  0.19687167   -2.59075539    0.86342584
 K                 -3.03349000    1.57460100   -0.46036600
 B                 -0.31186526   -4.28004783   -0.53795841
 F                 -1.58313456   -4.95689378   -0.29847160
 F                  0.76690573   -5.03199205    0.09641769
 F                 -0.06774276   -4.19726658   -1.97502190

-B -K -C -H -O -F -S -N
6-311G++(d,p)
*****




