24
4-HOOCPhN2~OTf_UB3LYP-aug-cc-pVDZ-Water-Opt
 C        -1.314028143633      0.064832879419      0.007829159467
 C        -1.436453279170      1.446839329222      0.223817648315
 C        -2.655840942434      2.146371334180      0.264291907643
 C        -3.811848758559      1.402388704589      0.078259676499
 C        -3.735532282083      0.016118361487     -0.139859421610
 C        -2.496719542345     -0.644488292977     -0.174902223437
 H        -0.339507728831     -0.424660697754     -0.009650127526
 H        -2.682606984394      3.219325571892      0.436055883835
 H        -4.783357487857      1.889841906876      0.100666273281
 H        -2.451680306310     -1.716772896370     -0.344408524757
 N        -0.271242268804      2.178735068235      0.411265738878
 N         0.660231977254      2.761267859210      0.562244855912
 S         2.464175210655     -0.960199657974      0.687106411795
 O         1.946633135457      0.321453628814      1.282745750353
 O         3.379082842353     -1.752036206104      1.572376289252
 O         1.422347764490     -1.764819012532     -0.042733793310
 C         3.604806595055     -0.362237327993     -0.703775210477
 F         4.604495180078      0.392536444732     -0.206891535062
 F         2.919709697427      0.379546579942     -1.596476831989
 F         4.149485340031     -1.408991344927     -1.354512350891
 C        -5.025274493072     -0.730426498539     -0.331453926249
 O        -6.117360255713     -0.199631567421     -0.304957477133
 O        -4.837690329235     -2.044551566858     -0.534441592590
 H        -5.707124940361     -2.464342599153     -0.651396580199
