24
2-HOOC-4-BrPhN2~OTf_UB3LYP-aug-cc-pVDZ-Water-Opt
 C        -0.554186779670     -0.397032489273     -0.118268185346
 C        -0.777909233321      0.979204633289      0.038198286304
 C        -2.062146587136      1.572016382645     -0.001505567316
 C        -3.145711212128      0.727015870753     -0.206593878345
 C        -2.939279422555     -0.653285177010     -0.365125258559
 C        -1.660424874080     -1.217043705496     -0.322183613393
 H         0.454633842738     -0.813465815872     -0.080880267230
 H        -4.148406348247      1.142549957160     -0.242399075216
 H        -1.518178812970     -2.287902298107     -0.446636061966
 N         0.351971201210      1.759064456561      0.231793575756
 N         1.333259102520      2.256217347747      0.381326552157
 S         3.270402880167     -1.189963638972      0.707495729452
 O         2.689468333872      0.012191341911      1.401759251459
 O         4.215934419125     -2.009913479200      1.532746407661
 O         2.272155298747     -1.979626518929     -0.097182453009
 C         4.388997739638     -0.426524593006     -0.618966467033
 F         5.350075342447      0.328893015907     -0.052213077174
 F         3.673814741050      0.355549787605     -1.451979548491
 F         4.984361743192     -1.388675132491     -1.350512598995
 Br       -4.440722357623     -1.774236660229     -0.643223663120
 C        -2.223297338185      3.049006732502      0.174424742987
 O        -1.281144571445      3.793240654070      0.361710390084
 O        -3.498513608421      3.439028998165      0.102057446820
 H        -3.538953498927      4.403790330271      0.222857332515
