%nprocshared=32
%mem=36GB
#p opt=(ts,calcfc,noeigentest,maxstep=1) freq wb97xd/genecp
scrf=(smd,solvent=acetonitrile)

wwww

0 1
 N    -1.026412    -0.036448    -0.874839
 S    -1.108066    -1.033246     0.741784
 S    -1.676938     1.742808    -0.726994
 C    -0.247385    -2.546858     0.121512
 O    -2.666663    -1.347645     1.044709
 O    -0.245598    -0.318427     1.913308
 C    -3.457932     1.564724    -0.258068
 O    -1.528150     2.270156    -2.245156
 O    -0.901370     2.540192     0.454011
 C     1.133561    -2.545016     0.138910
 C    -1.035437    -3.588182    -0.336839
 C    -4.341541     1.152659    -1.240784
 C    -3.802665     1.832148     1.054633
 C     1.772244    -3.687929    -0.337169
 H     1.690671    -1.694751     0.496729
 C    -0.373368    -4.720839    -0.805155
 H    -2.113527    -3.526581    -0.321122
 C    -5.675192     1.003314    -0.867746
 H    -4.015839     0.960358    -2.252439
 C    -5.142491     1.678767     1.401288
 H    -3.063687     2.146911     1.776290
 C     1.022187    -4.767355    -0.804946
 H     2.851636    -3.726859    -0.339420
 H    -0.948474    -5.560345    -1.166797
 C    -6.069891     1.263660     0.445672
 H    -6.399227     0.684164    -1.602695
 H    -5.454364     1.879055     2.415651
 H     1.526815    -5.650011    -1.171342
 H    -7.106589     1.142332     0.725549
 F     0.606596     0.254380    -1.044588
 N     2.511513     0.545344    -1.692921
 C     3.693953     0.638929    -1.222670
 H     2.333828     0.605063    -2.693850
 C     4.876188     0.856909    -2.130390
 H     5.396955     1.771300    -1.837575
 H     5.585431     0.035724    -2.012613
 H     4.582741     0.933467    -3.177883
 B     3.956218     0.624249     0.363845
 F     3.801261     1.990723     0.865528
 F     5.263796     0.150549     0.684761
 F     2.976907    -0.167113     1.094034
 K     1.263815     1.803409     1.705147

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




