BODIPY
72
C 5.404808663159 -1.238744147385 0.026485640591
C 5.100187039384 -2.630478233899 0.022405245857
C 6.190543902184 -3.530899829217 0.066559742299
C 7.516507897019 -3.093056858504 0.113733738736
C 7.787316025971 -1.711102391584 0.117492014117
C 6.714605612714 -0.790465975570 0.072531175596
C 3.747526721079 -3.156781522326 -0.025148269022
C 2.592253461394 -2.417305312067 -0.065036218961
C 1.283675635104 -2.991582009279 -0.117060363379
N 0.145471946361 -2.236577216374 -0.174954023192
C -0.953205418828 -3.067115866408 -0.255583507162
C -0.478586667543 -4.445317843970 -0.222580308269
C 0.897795247532 -4.371994115748 -0.137168691438
B 0.110999119750 -0.703570672375 -0.183148857155
F 0.752831394172 -0.204425239723 -1.324028180700
C -2.258411059394 -2.537545042301 -0.336007846672
C -3.425220843355 -3.442426959425 -0.631849445570
O -3.988742123876 -3.938276175002 0.594109340987
C -5.057270752933 -4.760594303763 0.590318332834
O -5.480102030510 -5.170728042726 1.639103209268
C -1.284804845904 -5.720890953688 -0.208092743256
O 9.020261552334 -1.175019573524 0.161212718929
C 10.136610758567 -2.033176712036 0.220085645652
C -2.445372166925 -1.122819538080 -0.201037521066
C -3.656273370117 -0.346049911599 -0.100476743615
C -3.239350110324 0.986649045388 -0.042745624804
C -1.804025512944 1.032351760958 -0.081641948799
N -1.368955149247 -0.271354287771 -0.160109608197
C -5.073094701014 -0.853344226071 -0.000796436415
C -0.840890489885 2.094203896100 -0.063670076039
C -1.054135310996 3.450125638092 -0.035529730719
C -0.000136280956 4.450973222070 -0.020015724994
C -0.360567225356 5.827470641138 -0.005280250081
C 0.594879992036 6.832103809205 0.009727849837
C 1.967770249624 6.499250153263 0.011542162128
C 2.356033272514 5.142400245397 -0.001673550669
C 1.384160076657 4.142900803327 -0.017073612848
O 2.824850084308 7.533736947620 0.026690623493
C 4.211655125197 7.278553616277 0.030457830164
C -5.675758082370 -5.123732658872 -0.756615708236
F 0.777140510236 -0.206753409498 0.946283677833
H -0.641280676193 -6.556597170588 0.092990698850
H -2.120298524154 -5.661499196434 0.501617154917
H -1.692063005298 -5.966101785713 -1.200810909073
H 1.575622797675 -5.216618007577 -0.074777932548
H -4.188657542577 -2.896438143721 -1.193839938741
H -3.094035121565 -4.286778526186 -1.243633335399
H -4.948817831820 -5.636564587865 -1.400193372450
H -6.526088476090 -5.783568794276 -0.569035061440
H -6.018873432861 -4.225979973045 -1.287709911215
I -4.561905019922 2.595409668818 0.093606060791
H -5.711922726480 -0.100576499829 0.474367022316
H -5.507234522831 -1.066095991804 -0.990275426576
H -5.123427392536 -1.763113029288 0.608905674959
H 0.185368584804 1.742115047799 -0.080746318314
H 2.639671303122 -1.331993448156 -0.060577503737
H -1.416442434873 6.096052734122 -0.006169687767
H 0.314963698194 7.883132306159 0.020751405857
H 3.404834743938 4.860472483102 0.000571633871
H 1.711001339944 3.105583266568 -0.025655885552
H -2.067398731504 3.842840150823 -0.026209605993
H 5.991208482643 -4.602430294183 0.064333404171
H 8.320466774817 -3.822591272294 0.146302979151
H 6.947784018113 0.272341163188 0.075790421190
H 4.600067069077 -0.507730920423 -0.006925679236
H 3.672381052321 -4.245765763489 -0.028825746483
H 4.697472732385 8.257742419571 0.042432560992
H 4.505907800829 6.710330338813 0.925061939141
H 4.514162903820 6.728590649552 -0.872726984728
H 11.015048229888 -1.383910807831 0.263464305268
H 10.101701851478 -2.664836146021 1.120056577961
H 10.193981271351 -2.669796555967 -0.675220945951

Formaldehyde
4
C 0.08503695785632 -0.00000116415656 0.04202982811995
O -0.11405586199695 0.00000038247359 1.22446787589094
H 1.10855470486791 0.00000039605420 -0.38177980715457
H -0.74326280072728 0.00000038562877 -0.69360589685631

Benzophenone
24
C 0.04566499547484 -0.03106716806385 -0.11102559580827
C 0.03694486920583 -0.66201014186109 1.14453521290345
C 1.20366768905839 -0.72261089934540 1.91185653155249
C 2.38315427832788 -0.13768378900836 1.44161578494361
C 2.40002121971211 0.49226283065933 0.19087027502378
C 1.24270911464453 0.53344324154864 -0.58555852082826
H -0.87194165615245 -1.12931283217326 1.51221179514537
H 1.19079158403065 -1.22712174143764 2.87481757095765
H 3.28768549478827 -0.17688916083169 2.04380672367284
H 3.31676843985630 0.94465202742134 -0.17917211542789
H 1.24628280424564 0.99887407318221 -1.56682280702703
C -1.15585339799035 -0.00377997920010 -1.01136615863944
C -2.54002957528682 0.02804747838372 -0.43034700974894
O -1.00513449187304 -0.00673910739289 -2.23065018833720
C -3.58714758603562 -0.53596708719870 -1.18024286920153
C -4.89820440251976 -0.49137816945695 -0.70806902865902
C -5.18427914214720 0.14147395772841 0.50814634916150
C -4.15316117904550 0.72587432106648 1.24961506399707
C -2.83529101213474 0.66197330916486 0.78854274703968
H -3.35315609810121 -1.00373121411886 -2.13206276249529
H -5.69868653807446 -0.94322721941302 -1.28862377012923
H -6.20788614701161 0.18348823601735 0.87259345284799
H -4.37370667104938 1.23268126419009 2.18582467131831
H -2.04170159192229 1.12874777013939 1.36465364773837

TAA--TPN
49
C 0.31480417253838 -0.04653853621860 -0.08120943610366
C 0.25892396929360 0.34971492362402 1.26592927894095
C 1.39052614102993 0.36756966088977 2.08803150604974
C 2.63415394638128 -0.02226829065047 1.53916187267567
C 2.68710256824688 -0.43316250328892 0.19643254318172
C 1.55346830750451 -0.44800154563370 -0.60984171896644
H -0.69660460270618 0.65230876384543 1.68467904752420
C 1.24206418582687 0.79917709925736 3.53193055887659
C 3.89156144312856 -0.05361412133278 2.34223216790098
H 3.63986319979449 -0.74539344552227 -0.22556041689105
H 1.62508549047461 -0.76978172570903 -1.64395490152516
N -0.85008941907227 -0.04712740390922 -0.88519223051543
C -2.10969960717661 -0.42061678363985 -0.33263055429705
C -3.25976584876180 0.33650606884227 -0.61141929109797
C -4.49595109478129 -0.04037822636956 -0.08258011742761
C -4.60270537106934 -1.16454146504675 0.74306079998751
C -3.45746879730845 -1.91650054792511 1.02708835614492
C -2.22117275705721 -1.55597196262323 0.48794598001084
H -3.17960783856163 1.21594367463344 -1.24392653508977
H -5.37651834872477 0.55638094041362 -0.30821994764152
H -5.56518706089773 -1.45173039116446 1.15820838155435
H -3.52660389078236 -2.79817848140401 1.65990688417639
H -1.33745653296784 -2.15143127436135 0.69920099912271
C -0.77337685985689 0.33362784471639 -2.25724873562676
C -1.43591675579217 -0.41979391884421 -3.24049934379281
C -1.37288499603178 -0.03664348022932 -4.58178519078434
C -0.63777234083548 1.09027917347970 -4.96459550240134
C 0.02789454675776 1.83835758834166 -3.98749945200872
C -0.04452408661141 1.47171468193532 -2.64226230754163
H -1.99977148569037 -1.30120361608540 -2.94852440008164
H -1.89160493432203 -0.63010482017860 -5.33090340891185
H -0.58556122461411 1.38253230186289 -6.01009715229286
H 0.59611255513449 2.72166512536620 -4.26906584287944
H 0.46208068378738 2.06408150407338 -1.88554254294779
H 1.85102025246299 0.18615945901520 4.20612682835760
H 1.54612724900361 1.84405510911727 3.67281133385997
H 0.19874275229711 0.71633902280817 3.85315551569487
C 4.49837358911808 -1.28182224024298 2.63457509832129
C 5.69275737580818 -1.35053041230638 3.37058016233578
C 6.30923033928206 -0.17428224630518 3.83283216798378
C 5.72851443200208 1.05439439966481 3.54436830570758
C 4.53397622310923 1.12234126191837 2.80211896288841
H 4.02741295136358 -2.19835179767094 2.29264592123866
C 6.28207621964674 -2.62899559677371 3.65525568179547
H 7.23048934001076 -0.23013455068391 4.40372490266849
H 6.19793865019155 1.97359280217944 3.88106657510244
C 4.00396340282924 2.42090054686501 2.49179492794573
N 3.61317764076112 3.49228741200877 2.25896277472594
N 6.76143722583663 -3.66416598073856 3.88617549405226

Modified TAA--TPN
39
C 0.33549054433385 0.00420721127757 -0.14946298412944
C 0.32837697582068 0.28463853443524 1.23955619237434
C 1.50784547390074 0.04088940811061 1.95572430121723
C 2.66216708025824 -0.44737678815927 1.32181255490157
C 2.65674382466770 -0.70337664127317 -0.06085194425033
C 1.49424978707539 -0.47845358995867 -0.78740964377561
C -0.88204904110269 0.78031096220340 1.95685474128780
C -1.41719217457574 2.07265041282533 1.75379137027812
C -2.54242254980484 2.46704189996987 2.48753944690459
C -3.15799279404096 1.61797611560039 3.42405456739751
C -2.60988435867826 0.33613762937732 3.62254566683051
C -1.49336996500224 -0.06435319045297 2.89989115429675
N -4.30360995704712 1.96994848265738 4.13884953217389
H -4.85183880258671 1.19147292072812 4.47943432811252
C -0.81160632715267 3.05130595910502 0.76916263631206
C 3.85331298740101 -0.67999649824086 2.08973334984384
N 4.81938633010665 -0.87001448670806 2.71044533671907
C -0.85139486636417 0.16905865465650 -0.94155190138367
N -1.79027357095919 0.28283621778826 -1.62011412995739
C -4.87260337110980 3.23830881858424 4.34903267413874
C -6.27030214504700 3.33730472840016 4.47767106836988
C -6.87358402128464 4.56558876840163 4.74922260087361
C -6.09905482658398 5.72306400578642 4.87918129282147
C -4.70956771310802 5.62788162537443 4.75321204360297
C -4.09415847036003 4.39975935616187 4.50117819982980
H -2.95857146602300 3.45213183790243 2.30493327444094
H -1.08673871138094 -1.05978811905335 3.06384410401892
H -3.05828964645662 -0.33883175422339 4.34863207300249
H -6.88197753188789 2.44527229796859 4.35577195245541
H -7.95530388437135 4.61790886665975 4.84617692285142
H -6.56995773242235 6.68139206063236 5.08028793569598
H -4.09061306126464 6.51457411376720 4.86877943788509
H -3.01193295471418 4.33842719942548 4.45013486574550
H 0.28366643221248 3.01495822675970 0.77776974637806
H -1.13985838785508 2.84223220373228 -0.25673681319100
H -1.11512943966223 4.07615381643162 1.00629856540142
H 1.52973784032205 0.24586890223919 3.02168126793683
H 3.55073250445935 -1.07729012904386 -0.54950579844244
H 1.46745599028825 -0.68436903984880 -1.85304098896849

Singly iodinated TAA--TPN -- dicyanophenyl
   49
 C     3.349442     1.152799     2.222499
 C     2.707027    -0.023157     1.762613
 C     3.313839    -1.251365     2.054956
 C     4.508223    -1.320073     2.790961
 C     5.124696    -0.143825     3.253213
 C     4.543980     1.084852     2.964749
 C     1.449619     0.008189     0.959542
 C     0.205992     0.398027     1.508412
 C    -0.925611     0.380172     0.686310
 C    -0.869730    -0.016081    -0.660829
 C     0.368934    -0.417544    -1.189461
 C     1.502568    -0.402705    -0.383187
 N    -2.034624    -0.016670    -1.464812
 C    -1.957911     0.364085    -2.836868
 C    -2.620451    -0.389337    -3.820119
 C    -2.557420    -0.006186    -5.161405
 C    -1.822307     1.120737    -5.544215
 C    -1.156640     1.868815    -4.567119
 C    -1.229059     1.502172    -3.221882
 C     0.057530     0.829635     2.952311
 C     5.097542    -2.598538     3.075636
 N     5.576903    -3.633709     3.306556
 C     2.819429     2.451358     1.912175
 N     2.428643     3.522745     1.679343
 C    -3.294234    -0.390159    -0.912250
 C    -4.444300     0.366963    -1.191039
 C    -5.680486    -0.009921    -0.662200
 C    -5.787240    -1.134084     0.163441
 C    -4.642002    -1.886043     0.447469
 C    -3.405706    -1.525515    -0.091674
 H    -1.881139     0.682766     1.105060
 H     2.455329    -0.714936    -0.805180
 H     0.440551    -0.739324    -2.223574
 H    -4.364142     1.246401    -1.823546
 H    -6.561053     0.586838    -0.887839
 H    -6.749721    -1.421273     0.578589
 H    -4.711138    -2.767721     1.080287
 H    -2.521990    -2.120973     0.119581
 H    -3.184306    -1.270746    -3.528144
 H    -3.076139    -0.599646    -5.910523
 H    -1.770096     1.412990    -6.589717
 H    -0.588422     2.752123    -4.848685
 H    -0.722454     2.094539    -2.465162
 H     0.666486     0.216617     3.626507
 H     0.361593     1.874513     3.093192
 H    -0.985792     0.746796     3.273536
 I     2.452471    -2.927658     1.429580
 H     6.045955    -0.199677     3.824105
 H     5.013404     2.004050     3.301447

Singly iodinated TAA--TPN -- distant phenyl
   49
 C     3.349442     1.152799     2.222499
 C     2.707027    -0.023157     1.762613
 C     3.313839    -1.251365     2.054956
 C     4.508223    -1.320073     2.790961
 C     5.124696    -0.143825     3.253213
 C     4.543980     1.084852     2.964749
 C     1.449619     0.008189     0.959542
 C     0.205992     0.398027     1.508412
 C    -0.925611     0.380172     0.686310
 C    -0.869730    -0.016081    -0.660829
 C     0.368934    -0.417544    -1.189461
 C     1.502568    -0.402705    -0.383187
 N    -2.034624    -0.016670    -1.464812
 C    -1.957911     0.364085    -2.836868
 C    -2.620451    -0.389337    -3.820119
 C    -2.557420    -0.006186    -5.161405
 C    -1.822307     1.120737    -5.544215
 C    -1.156640     1.868815    -4.567119
 C    -1.229059     1.502172    -3.221882
 C     0.057530     0.829635     2.952311
 C     5.097542    -2.598538     3.075636
 N     5.576903    -3.633709     3.306556
 C     2.819429     2.451358     1.912175
 N     2.428643     3.522745     1.679343
 C    -3.294234    -0.390159    -0.912250
 C    -4.444300     0.366963    -1.191039
 C    -5.680486    -0.009921    -0.662200
 C    -5.787240    -1.134084     0.163441
 C    -4.642002    -1.886043     0.447469
 C    -3.405706    -1.525515    -0.091674
 H    -1.881139     0.682766     1.105060
 H     2.455329    -0.714936    -0.805180
 H     0.440551    -0.739324    -2.223574
 H    -4.364142     1.246401    -1.823546
 H    -6.561053     0.586838    -0.887839
 H    -6.749721    -1.421273     0.578589
 H    -4.711138    -2.767721     1.080287
 H    -2.521990    -2.120973     0.119581
 H    -3.184306    -1.270746    -3.528144
 I    -3.505463    -1.090830    -6.530538
 H    -1.770096     1.412990    -6.589717
 H    -0.588422     2.752123    -4.848685
 H    -0.722454     2.094539    -2.465162
 H     0.666486     0.216617     3.626507
 H     0.361593     1.874513     3.093192
 H    -0.985792     0.746796     3.273536
 H     2.842878    -2.167894     1.713026
 H     6.045955    -0.199677     3.824105
 H     5.013404     2.004050     3.301447

Ten times iodinated TAA--TPN -- distant phenyls
49
  C          -3.49923390231836     -1.60719485611871     -0.17491723106461
  C          -3.35931684989848     -0.38330244511821     -0.88358818334627
  C          -4.45652552462230      0.50086014535017     -0.92553898253670
  C          -5.65894869522154      0.18110039925094     -0.26608882573490
  C          -5.76661788868611     -1.00100070739523      0.47984433262186
  C          -4.67908281285227     -1.89270104492198      0.52647935395533
  N          -2.11123098486610     -0.06388552981593     -1.50398000474540
  C          -1.93209388740059      0.35542711860834     -2.86157984255340
  C          -2.45423414838520     -0.39442837806940     -3.93533854974761
  C          -2.23241072966701      0.00687981681954     -5.26639038623636
  C          -1.45017100787602      1.13628399116076     -5.54379206681515
  C          -0.92749273196867      1.89569531046686     -4.48074345898367
  C          -1.19012752772435      1.53440841209802     -3.15073619186099
  I          -3.04883214701529     -1.07428883140636     -6.82193467841414
  C          -0.94360012094250     -0.13537172178225     -0.68728631034606
  C          -1.00240340776002      0.21451726658281      0.66212957667035
  C           0.12866554240940      0.21449445721029      1.47448585341736
  C           1.36514077795325     -0.14303162368803      0.90611204776876
  C           1.41432916235281     -0.53449995709357     -0.43476480036007
  C           0.27676211970401     -0.54171129633654     -1.22743042948088
  C           2.63227103920587     -0.08026144607304      1.68785257021224
  C           3.22277421322157      1.15773761246328      2.01351565222034
  C           4.42361126650622      1.21746611867890      2.73067543178736
  C           5.05695047163093      0.05056619053569      3.12897867623188
  C           4.48754282614389     -1.18608240099499      2.80454308734533
  C           3.28585665918375     -1.24374545886992      2.08950269485358
  C           2.59650147512976      2.38208820819797      1.58878856568311
  N           2.09470193240309      3.36434078266173      1.24732067857111
  C           5.13714056373587     -2.40440808064694      3.20839478823627
  N           5.65937965561571     -3.38173215072275      3.53231038277357
  C           0.00644619751274      0.63200487464574      2.91745706120926
  H          -1.95197727096843      0.52824726069441      1.08945666002938
  H           2.36835919533714     -0.82773259495624     -0.86966839405422
  H           0.33869531698085     -0.85359417041111     -2.26652852612623
  I          -4.32059874953616      2.27968420418509     -1.93662649422864
  I          -7.27145841185448      1.46138328770861     -0.38212833775397
  I          -7.50420228862193     -1.43260893767948      1.49671029802965
  I          -4.83846996366227     -3.63312849163087      1.62728355652980
  I          -2.00155502404708     -3.02215232066279     -0.21150240643101
  I          -3.54253072134417     -2.09784740916589     -3.58317425528343
  I          -1.07293235764771      1.68298790293331     -7.49297118551857
  I           0.22587968084472      3.55933913214962     -4.89664886272336
  I          -0.52785667343009      2.77799179977209     -1.64480106967753
  H           0.64471199173516      0.02865928737355      3.57151931004462
  H           0.29506858330737      1.68255735892434      3.04912930837014
  H          -1.02614617092543      0.52947295024333      3.26441406537577
  H           2.84979292490223     -2.21002378293306      1.84715569003839
  H           5.98978665346002      0.09014483905660      3.68541211625638
  H           4.85837974996619      2.18565590872129      2.96645871579131