21
4-BrPhN2~OTf_UB3LYP-aug-cc-pVDZ-Water-Opt
 C         0.842983113164      0.102488596666     -0.003136041869
 C         0.982098268164      1.470828940231     -0.301092248017
 C         2.212343716847      2.156287452473     -0.311490350767
 C         3.353490913844      1.429226759904     -0.008928819545
 C         3.237755652732      0.062441329996      0.291442183006
 C         2.001821762319     -0.601090696089      0.296412613422
 H        -0.132357875711     -0.386168489774     -0.010988488269
 H         2.261109362323      3.216081137309     -0.549384170571
 H         4.323799284395      1.919505142163     -0.006115702846
 H         1.942649740437     -1.660810985529      0.532397565305
 N        -0.155883951662      2.191178962870     -0.601728134998
 N        -1.072308636015      2.770907020567     -0.843620529427
 S        -2.924433246279     -0.981146099714     -0.667566499055
 O        -2.425384070619      0.288473262706     -1.302667927556
 O        -3.873178458174     -1.785042345150     -1.505169754537
 O        -1.858947356939     -1.776510406081      0.037886625039
 C        -4.012553557339     -0.356837190407      0.753353115602
 F        -5.028438011377      0.391618564714      0.280163823427
 F        -3.294463567801      0.398564788882      1.607978900095
 F        -4.535066698274     -1.391098115048      1.441347790235
 Br        4.807863615966     -0.919197630692      0.703906051326
