40
x2-4-HOOC-Ph-N2-OTf-v1_RB3LYP-aug-cc-pVDZ-Opt
 C        -4.223990952664     -0.426728668206     -0.211674652946
 C        -4.444222729771      0.854104985193      0.318928791098
 C        -5.698562254130      1.332482324046      0.749548910172
 C        -6.776580936958      0.467522511916      0.640254989392
 C        -6.596601823256     -0.825398252077      0.115158766924
 C        -5.332116205146     -1.265297994025     -0.306766700937
 H        -3.223104133465     -0.714153964778     -0.532607078634
 H        -5.808907974393      2.338052758084      1.150974014640
 H        -7.771508483729      0.775667186509      0.956243496028
 H        -5.212411059152     -2.266530229571     -0.713743868736
 N        -3.368398828405      1.731404354556      0.437457628978
 N        -2.557048127340      2.480630045969      0.569849095339
 S        -0.059374389432      0.388195121014     -0.339155133025
 O        -0.193382642712      1.234012819901      0.904598381699
 O         0.937916523123     -0.726125658893     -0.205779026544
 O        -1.371136601751      0.030322005149     -0.972543705969
 C         0.742178425347      1.559070126237     -1.592993992662
 F         1.944756354535      1.962551163165     -1.123353264588
 F        -0.027239739003      2.641835502125     -1.781806070354
 F         0.929163871346      0.943727242074     -2.766418439289
 H         2.978729687221     -0.899164368450     -0.416535638472
 C         3.929490775717     -0.753152275877      0.094773967410
 C         3.948904888161     -0.185397953290      1.378229706242
 C         5.160092733294     -1.102053643439     -0.456197563626
 C         5.120317199694      0.047168562510      2.127826614954
 C         6.347949362708     -0.883308929125      0.258998802023
 H         5.196331457455     -1.545978417212     -1.448153208168
 C         6.325741160818     -0.311147420776      1.544271980386
 H         5.073529333948      0.490494519811      3.120660748889
 H         7.266172269406     -0.156233987567      2.069901928004
 N         2.744545490210      0.176344021649      1.978332184884
 N         1.829868886845      0.490370116983      2.528172858360
 C         7.695385491580     -1.246989188806     -0.306519597410
 O         8.731224517774     -1.069607678925      0.290197440081
 O         7.606751958150     -1.785299855971     -1.537757265925
 H         8.507268301785     -1.993874403021     -1.839240159373
 C        -7.815285549752     -1.705473818487      0.027013123536
 O        -8.913295157816     -1.350389616845      0.385821478427
 O        -7.537149012628     -2.917087763872     -0.491318874116
 H        -8.364202087614     -3.427461277680     -0.520050666687
