%mem=16GB
%chk=nfsiK.chk
#p opt freq wb97xd/genecp scrf=(smd,solvent=acetonitrile)

wwww

0 1
 N                  0.88346300    0.06160300   -0.21069500
 S                  2.38923300   -0.39852900   -1.27857200
 S                  0.46234200    1.89374900   -0.35985800
 C                  3.16831200   -1.70259300   -0.34479300
 O                  3.28974000    0.75787800   -1.29603600
 O                  1.77755800   -0.91184200   -2.49739200
 C                  1.77567300    2.90082200    0.31285800
 O                 -0.69025500    2.01404100    0.53137300
 O                  0.34629100    2.10741400   -1.80202200
 C                  2.74983800   -3.02005200   -0.53382700
 C                  4.22945900   -1.36247200    0.50175600
 C                  1.84588200    3.07751600    1.69743600
 C                  2.65510500    3.53682700   -0.56482300
 C                  3.42523500   -4.02779100    0.15695800
 H                  1.89975100   -3.24690200   -1.16917200
 C                  4.88955300   -2.38401000    1.17838300
 H                  4.53106600   -0.32707500    0.60970200
 C                  2.83286200    3.91587200    2.21131100
 H                  1.13622700    2.58020900    2.34780700
 C                  3.62994200    4.37898500   -0.03263500
 H                  2.57334200    3.36928700   -1.63147300
 C                  4.48686600   -3.71275100    1.00604300
 H                  3.11051700   -5.05902600    0.02936300
 H                  5.71943100   -2.14469200    1.83695400
 C                  3.72145100    4.56394700    1.34888400
 H                  2.90372100    4.06730700    3.28440300
 H                  4.31979600    4.88776000   -0.69923700
 H                  5.00667300   -4.50532800    1.53772600
 H                  4.48657800    5.21923200    1.75596900
 K                 -0.19212273   -0.62955355   -0.27248461

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




