40
x2-2-HOOC-4-Br-Ph-N2-OTf-v2_RB3LYP-aug-cc-pVDZ-Opt
 C         3.788025004192     -0.510737359105     -0.650410120957
 C         4.076695103576     -0.174877037144      0.684421940369
 C         5.271443451410      0.482554932146      1.081672380194
 C         6.175245070328      0.800850472338      0.073730640699
 C         5.903401089371      0.473807174525     -1.265262718011
 C         4.718923953940     -0.179543448921     -1.629012129106
 H         2.852819955649     -1.029999142784     -0.878764809636
 H         7.097238712356      1.307033712718      0.351816523009
 H         4.521390611187     -0.432654928337     -2.668685921712
 N         3.113132716987     -0.536814076053      1.614483173053
 N         2.297190007763     -0.843054158572      2.305247198485
 S        -0.076588529705     -1.683223224989      0.026313062634
 O        -0.024286340357     -0.515465665418      0.978424233474
 O        -1.147696269688     -1.555274973195     -1.022070015335
 O         1.265727371270     -2.142968013920     -0.461431608050
 C        -0.682949917521     -3.123463607319      1.095835030894
 F        -1.904794505375     -2.834556223837      1.592871393207
 F         0.158160608072     -3.327766146853      2.123117574568
 F        -0.770495133649     -4.246186996054      0.373132128734
 H        -2.393342515093     -0.136802810924      0.023812806839
 C        -3.425714652997      0.212158429270      0.055915065521
 C        -4.367593716330     -0.310013053337     -0.844667262730
 C        -3.856180643357      1.166817962207      0.972783895486
 C        -5.727976427862      0.087519627940     -0.864770487698
 C        -5.194945344993      1.576234258918      0.973772280341
 H        -3.145435259802      1.583071276755      1.683574616570
 C        -6.125667279016      1.042614119229      0.063177694304
 H        -7.161158892382      1.372257924571      0.078835371333
 N        -3.901046420825     -1.265914148419     -1.740740746024
 N        -3.415346036908     -2.017366877960     -2.398684238037
 C        -6.677357570755     -0.511938504589     -1.855673196617
 O        -6.332985360815     -1.338731434989     -2.672165528152
 O        -7.921977782946     -0.033036921295     -1.731655166638
 H        -8.483652946893     -0.461969121888     -2.400224948274
 C         5.653292436727      0.868733683949      2.484342777020
 O         6.681759983636      1.435816654819      2.752394871001
 O         4.723422183292      0.510330279344      3.396446455153
 H         5.041290607161      0.786873726918      4.273379185845
 Br       -5.775389478589      2.870864730799      2.219981992650
 Br        7.167022158940      0.925018909456     -2.592863394405
