%nprocshared=32
%mem=16GB
#p opt freq wb97xd/genecp scrf=(smd,solvent=acetonitrile)

zwiterion_int_III_to_2a.xyz

0 1
N    -1.729704     0.169100    -0.777897
S    -0.638704     1.205254     0.058670
C     0.919601     0.357765    -0.038462
O    -1.048966     1.297108     1.452089
O    -0.569323     2.420833    -0.726984
C     1.416083    -0.000113    -1.291241
C     1.631696     0.128169     1.135385
C     2.658975    -0.618074    -1.358866
H     0.836290     0.192687    -2.187508
C     2.877505    -0.487390     1.048297
H     1.216098     0.415897     2.094763
C     3.386840    -0.859675    -0.193367
H     3.060161    -0.910796    -2.323433
H     3.446253    -0.676810     1.952456
H     4.357029    -1.342312    -0.255143
C    -2.140564    -0.974542    -0.188751
C    -1.571581    -1.510502     1.090982
H    -1.988345    -2.496681     1.291955
H    -0.486031    -1.599574     1.018224
H    -1.803897    -0.844383     1.921253
N    -3.076908    -1.702524    -0.748700
H    -3.362111    -2.569043    -0.314337
H    -3.489750    -1.428601    -1.633228
B    -2.231349     0.735903    -2.230831
F    -1.105409     0.992067    -2.997841
F    -2.990423    -0.261867    -2.863632
F    -3.007464     1.855130    -2.018483

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




