31
PhN2~OTs_UB3LYP-aug-cc-pVDZ-Water-Opt
 C        -3.360800497232      1.587608727119     -1.294497364407
 C        -2.687399827062      0.618927261383     -0.557191675497
 C        -3.305885336746      0.192155811764      0.631992649422
 C        -4.539988481074      0.676637049967      1.109479478154
 C        -5.176601542806      1.642709996423      0.341652358383
 C        -4.590096825483      2.094369417111     -0.850929202137
 H        -2.922164075895      1.950012988471     -2.222442385422
 H        -1.731010940505      0.202486010076     -0.874933691897
 H        -4.964832051972      0.303264115106      2.038015894903
 H        -6.132048256424      2.045778124673      0.672172254641
 H        -5.101841797746      2.853022423405     -1.442331765443
 N        -2.664951967488     -0.769671678862      1.394413619949
 N        -2.167585757893     -1.538782762713      2.021780667294
 C         1.936594163225      0.981305905279      0.123584462703
 C         3.013679252254      1.696369086652      0.646199818380
 C         4.322524480819      1.178993370688      0.603218594990
 C         4.517558496433     -0.079745870843      0.018873536610
 C         3.445174488251     -0.810095892737     -0.510260508026
 C         2.159620357601     -0.274249561485     -0.454776811817
 H         0.931748634657      1.399986659842      0.165265430034
 H         2.836512208662      2.674967792849      1.095386525552
 H         5.522290310474     -0.502100628605     -0.027375138958
 H         3.606675289388     -1.786294704638     -0.963305155419
 S         0.748928644873     -1.199338266330     -1.127501328402
 O         0.099766016813     -0.288164818713     -2.154576795875
 O        -0.181234950409     -1.455108661382      0.048795639743
 O         1.313321743185     -2.468202915974     -1.722850268294
 C         5.476316677031      1.967940808142      1.173924903011
 H         5.571294415593      2.943672513427      0.675659810629
 H         5.326316328082      2.166167983407      2.245231471991
 H         6.424597313940      1.429907628538      1.055580983546
