12
C6H5-I
C        0.000000000      0.000000000     -0.562314328
C        0.000000000      1.217582345     -1.248685267
C        0.000000000     -1.217582345     -1.248685267
H        0.000000000      2.160992665     -0.703514165
H        0.000000000     -2.160992665     -0.703514165
C        0.000000000      1.208925005     -2.647843672
C        0.000000000     -1.208925005     -2.647843672
H        0.000000000      2.157777384     -3.186891664
H        0.000000000     -2.157777384     -3.186891664
C        0.000000000      0.000000000     -3.349591442
H        0.000000000      0.000000000     -4.440264912
I        0.000000000      0.000000000      1.555676864
12
C6H5-Br
C        0.000000000      0.000000000     -0.102621756
C        0.000000000      1.218322134     -0.784682017
C        0.000000000     -1.218322134     -0.784682017
H        0.000000000      2.157381030     -0.232606210
H        0.000000000     -2.157381030     -0.232606210
C        0.000000000      1.209266324     -2.183627163
C        0.000000000     -1.209266324     -2.183627163
H        0.000000000      2.157512266     -2.723507022
H        0.000000000     -2.157512266     -2.723507022
C        0.000000000      0.000000000     -2.885054253
H        0.000000000      0.000000000     -3.975673746
Br       0.000000000      0.000000000      1.812390273
13
C6H5-SH
C       -0.513510957      0.001158369      0.000167220
C        0.193649768      1.214090833      0.000092077
C        0.196893625     -1.211296777      0.000185741
H       -0.345908880      2.162758529      0.000169866
H       -0.344170003     -2.159193462      0.000546111
C        1.590388775      1.209170543     -0.000003175
C        1.592802882     -1.204178814     -0.000016934
H        2.126717854      2.159701472      0.000024342
H        2.131416419     -2.153287315      0.000006879
C        2.298153820      0.003484632     -0.000162457
H        3.388585985      0.004911294     -0.000408525
S       -2.287508362     -0.083738595     -0.000175687
H       -2.506772955      1.250353233      0.000898014
12
C6H5-Cl
C        0.000000000      0.000000000      0.509743215
C        0.000000000      1.217698235     -0.175470413
C        0.000000000     -1.217698235     -0.175470413
H        0.000000000      2.154658413      0.380634549
H        0.000000000     -2.154658413      0.380634549
C        0.000000000      1.209134030     -1.573387897
C        0.000000000     -1.209134030     -1.573387897
H        0.000000000      2.157547721     -2.112874578
H        0.000000000     -2.157547721     -2.112874578
C        0.000000000      0.000000000     -2.275563773
H        0.000000000      0.000000000     -3.366075314
Cl       0.000000000      0.000000000      2.259515943
15
C6H5-SiH3
C       -0.468918777     -0.000020109     -0.014878348
C        0.255526993     -1.207669267     -0.010634875
C        0.255493655      1.207643338     -0.010631700
H       -0.277040165     -2.161865278     -0.023678036
H       -0.277120600      2.161808656     -0.023667452
C        1.653329117     -1.209648390      0.003322704
C        1.653306892      1.209658445      0.003321646
H        2.196137972     -2.156617427      0.004313853
H        2.196095638      2.156639124      0.004305915
C        2.354614387      0.000016934      0.011399536
H        3.445924986      0.000029105      0.019732490
Si      -2.349214133      0.000005821      0.006241646
H       -2.879122705     -0.002963922      1.405273048
H       -2.867822125      1.221565462     -0.679993823
H       -2.868166619     -1.218559735     -0.685064929
15
C6H5-CF3
C        0.052900791      0.000132294     -0.031513564
C        0.750371752     -1.214162801     -0.019233476
C        0.750569664      1.214359126     -0.019187967
H        0.201578431     -2.155674434     -0.033272549
H        0.201844078      2.155892455     -0.033184705
C        2.146687946     -1.210830572      0.001397557
C        2.146853578      1.210775009      0.001428779
H        2.689235387     -2.157064582      0.006358594
H        2.689634387      2.156876195      0.006419449
C        2.845982980     -0.000097369      0.012202298
H        3.936891404     -0.000142878      0.026263067
C       -1.456209004      0.000020109     -0.004349837
F       -1.983890269      1.096857435     -0.614608153
F       -1.983647377     -1.094276108     -0.619123094
F       -1.937143280     -0.002699333      1.276281331
15
C6H5-COOH
C        0.221015641      0.028623197      0.000069851
C       -0.451471803     -1.204843461      0.000171453
C       -0.515092138      1.224889224     -0.000066147
H        0.122249999     -2.130732722      0.000168808
H        0.027708250      2.170492984     -0.000172512
C       -1.847029686     -1.236454922      0.000129648
C       -1.908660315      1.187966940     -0.000160341
H       -2.368047551     -2.194963728      0.000246597
H       -2.477668206      2.118731511     -0.000303219
C       -2.576247577     -0.042555905     -0.000032809
H       -3.667182989     -0.070867946     -0.000131236
C        1.707007270      0.124924990      0.000079906
O        2.342950791      1.164485229      0.000254534
O        2.320416836     -1.099653607     -0.000367778
H        3.278870078     -0.906613980     -0.000052389
18
C6H5-COOCH3
C       -0.230745623     -0.119203525     -0.000009525
C       -0.757159508      1.183264142     -0.000216433
C       -1.101770316     -1.220836256      0.000167220
H       -0.080233854      2.036497367     -0.000346082
H       -0.672359912     -2.223048752      0.000309040
C       -2.139718152      1.376560420     -0.000178333
C       -2.482155100     -1.023093301      0.000198441
H       -2.545645786      2.389310422     -0.000337615
H       -3.154668474     -1.882173406      0.000324386
C       -3.003331189      0.275884971      0.000029634
H       -4.083623788      0.430625924      0.000123827
C        1.236893610     -0.393898906     -0.000059268
O        1.735397629     -1.506594616     -0.000434984
O        1.976404528      0.751829106      0.000420696
C        3.406034017      0.547625426      0.000074085
H        3.715359286     -0.010661334      0.893354915
H        3.714834342     -0.011192628     -0.893040584
H        3.843631851      1.550945490     -0.000305335
13
C6H5-CN
C        0.000000000      0.000000000      0.613296852
C        0.000000000      1.219741388     -0.091001024
C        0.000000000     -1.219741388     -0.091001024
H        0.000000000      2.158992375      0.461684395
H        0.000000000     -2.158992375      0.461684395
C        0.000000000      1.212420750     -1.485450810
C        0.000000000     -1.212420750     -1.485450810
H        0.000000000      2.157529200     -2.029815975
H        0.000000000     -2.157529200     -2.029815975
C        0.000000000      0.000000000     -2.183545141
H        0.000000000      0.000000000     -3.274463619
C        0.000000000      0.000000000      2.044979020
N        0.000000000      0.000000000      3.211394687
12
C6H5-H
C        0.000000000      1.399083262      0.000000000
C        1.211641801      0.699541631      0.000000000
C       -1.211641801      0.699541631      0.000000000
H        2.156803169      1.245230798      0.000000000
H       -2.156803169      1.245230798      0.000000000
C        1.211641801     -0.699541631      0.000000000
C       -1.211641801     -0.699541631      0.000000000
H        2.156802639     -1.245230798      0.000000000
H       -2.156802639     -1.245230798      0.000000000
C        0.000000000     -1.399083791      0.000000000
H        0.000000000     -2.490461595      0.000000000
H        0.000000000      2.490461066      0.000000000
17
C6H5-COCH3
C       -0.206697163     -0.056910367      0.000016934
C        0.432412426      1.195339437     -0.000007938
C        0.578866464     -1.223721330      0.000001058
H       -0.157474682      2.112548075     -0.000173041
H        0.066831911     -2.186764126      0.000002646
C        1.826838399      1.279100787      0.000004763
C        1.969442672     -1.140308708      0.000006350
H        2.313466093      2.255668825     -0.000013229
H        2.570329259     -2.051183623     -0.000010054
C        2.596909303      0.112164939      0.000009525
H        3.686266709      0.177714654      0.000050801
C       -1.702390727     -0.202957467     -0.000034926
O       -2.223392188     -1.313177686     -0.000004763
C       -2.558376733      1.052652084      0.000014288
H       -2.350805369      1.672114909      0.885655386
H       -2.349815808      1.672513909     -0.885092871
H       -3.613689520      0.760655253     -0.000438159
14
C6H5-COH
C        0.535663375     -0.205880642      0.000079377
C       -0.355989706     -1.290323579      0.000070381
C        0.037900733      1.109396290     -0.000021696
H        0.041271063     -2.308778112      0.000112715
H        0.750153731      1.936008724     -0.000013759
C       -1.734157767     -1.067639442     -0.000089431
C       -1.336723956      1.330384942      0.000096310
H       -2.427122254     -1.910186462     -0.000138115
H       -1.727183211      2.349244825      0.000081493
C       -2.222955617      0.242956388     -0.000034397
H       -3.299727070      0.420772644     -0.000170395
C        1.994505036     -0.465725193     -0.000011113
O        2.860709453      0.393426351     -0.000082022
H        2.267479532     -1.553482895      0.000240246
14
C6H5-NO2
C        0.241899092     -0.000008467     -0.000023813
C       -0.431856261      1.222235400     -0.000153991
C       -0.431817102     -1.222218996      0.000107952
H        0.140627266      2.148061690     -0.000117477
H        0.140669601     -2.148064336      0.000002646
C       -1.827498812      1.214073370     -0.000227546
C       -1.827470237     -1.214059083      0.000227546
H       -2.372487348      2.158632534     -0.000511714
H       -2.372458244     -2.158612426      0.000531823
C       -2.524050592      0.000001588      0.000033338
H       -3.614980183     -0.000036513      0.000078318
N        1.727850503     -0.000000529     -0.000058209
O        2.299216408     -1.094612136     -0.000402175
O        2.299339177      1.094597319      0.000482610
16
C6H5-CHCH2
C       -0.517527941     -0.222051770     -0.000089960
C        0.407694557     -1.284184593      0.000188387
C       -0.011016941      1.094059145     -0.000289460
H        0.033574180     -2.310764114      0.000391062
H       -0.700147010      1.940002425     -0.000665705
C        1.783992505     -1.047224313      0.000210613
C        1.361685776      1.332446617     -0.000178862
H        2.479831483     -1.887976893      0.000355607
H        1.731663225      2.359326710     -0.000249242
C        2.267541446      0.263511749      0.000086256
H        3.341836879      0.454162670      0.000430221
C       -1.954497648     -0.531504041     -0.000565161
H       -2.187588584     -1.601884092     -0.001926205
C       -2.979814023      0.336072533      0.000575216
H       -2.836836680      1.418002407      0.002157456
H       -4.010683054     -0.017623190     -0.000116419
22
C6H5-C6H5
C        0.000000000      0.000000000      0.742021864
C        0.000223313      1.207125273      1.466793608
C       -0.000223313     -1.207125273      1.466793608
H       -0.026322335      2.155378623      0.927048689
H        0.026322335     -2.155378623      0.927048689
C        0.000000000      1.207534856      2.862970099
C        0.000000000     -1.207534856      2.862970099
H       -0.009493969      2.156029511      3.402848899
H        0.009493969     -2.156029511      3.402848899
C        0.000000000      0.000000000      3.568162813
H        0.000000000      0.000000000      4.659196123
C        0.000000000      0.000000000     -0.742043560
C       -0.734937768     -0.957627725     -1.466790962
C        0.734937768      0.957627725     -1.466790962
C       -0.735384394     -0.957793358     -2.862974332
C        0.735384394      0.957793358     -2.862974332
C        0.000000000      0.000000000     -3.568140588
H       -1.333407603     -1.693638665     -0.927025934
H        1.333407603      1.693638665     -0.927025934
H       -1.320552300     -1.704312170     -3.402870595
H        1.320552300      1.704312170     -3.402870595
H        0.000000000      0.000000000     -4.659177602
15
C6H5-CH3
C       -0.917077931     -0.000018521     -0.011054513
C       -0.195192849     -1.204206331     -0.008780109
C       -0.195225129      1.204190456     -0.008780638
H       -0.737450831     -2.152884611     -0.018383618
H       -0.737477819      2.152873498     -0.018387322
C        1.202527252     -1.207196183      0.001982827
C        1.202493914      1.207212587      0.001983886
H        1.742384356     -2.155909388      0.001066292
H        1.742307625      2.155951193      0.001069467
C        1.907698270      0.000017992      0.008647285
H        2.998782910      0.000021167      0.013895136
C       -2.426636469     -0.000015346      0.008795455
H       -2.835657144      0.889056408     -0.490964831
H       -2.835601581     -0.890997960     -0.487570688
H       -2.808806691      0.001983356      1.042509873
18
C6H5-CH2CH3
C       -0.437729599     -0.000146582     -0.328411105
C        0.269537490     -1.204534421     -0.185020475
C        0.269328465      1.204408477     -0.185196691
H       -0.260643079     -2.153252389     -0.301560651
H       -0.261046312      2.152999443     -0.301890329
C        1.638864057     -1.207652334      0.095813362
C        1.638637040      1.207814791      0.095630796
H        2.169671701     -2.155941139      0.198476923
H        2.169297573      2.156200436      0.198157300
C        2.328689464      0.000146053      0.238554162
H        3.398333430      0.000273055      0.454073768
C       -1.927828173     -0.000273055     -0.592102774
H       -2.192129454     -0.883343940     -1.195203439
H       -2.192158559      0.882338503     -1.195865969
C       -2.763623949      0.000198441      0.701250344
H       -2.543242263     -0.886646006      1.312751169
H       -2.543258139      0.887494806      1.312101339
H       -3.840070488      0.000107423      0.475853116
19
C6H5-NHCOCH3
C       -0.268536816     -0.334786632      0.156331660
C       -1.217987165     -1.315166334     -0.188376517
C       -0.706873382      0.978141811      0.399753194
H       -0.885144201     -2.338622650     -0.374533665
H       -0.000872084      1.739877644      0.725219428
C       -2.567938965     -0.986065182     -0.304103877
C       -2.058754033      1.302409987      0.260875388
H       -3.287396182     -1.761304560     -0.572249102
H       -2.381130930      2.327232110      0.452050194
C       -2.996602700      0.328340195     -0.091360335
H       -4.051194748      0.587538091     -0.188959670
N        1.078926793     -0.734135535      0.294287110
C        2.282456836     -0.102620698      0.001395970
H        1.231788637     -1.707053308      0.557116220
O        3.334932704     -0.701160913      0.209475872
C        2.255582569      1.291065485     -0.592146167
H        1.383445016      1.468751034     -1.234013298
H        2.249485389      2.044393750      0.209429305
H        3.180995571      1.419505799     -1.164090462
20
C6H5-NMe2
C        0.184257931     -0.000014817     -0.055080472
C       -0.551283099      1.211358691     -0.022191577
C       -0.551298446     -1.211388325     -0.022162472
H       -0.032946576      2.168803850     -0.023933629
H       -0.032973564     -2.168837718     -0.023930983
C       -1.945576778      1.201096886      0.012675912
C       -1.945591595     -1.201112761      0.012705546
H       -2.478317507      2.153948257      0.034268989
H       -2.478337615     -2.153961487      0.034328786
C       -2.660851378     -0.000004233      0.027363756
H       -3.750630008      0.000007938      0.057600944
N        1.571850108     -0.000009525     -0.125987578
C        2.297385984      1.246728898      0.047763538
H        2.140274846      1.702214511      1.044657803
H        3.369584288      1.055821856     -0.077045032
H        2.001313430      1.986821382     -0.712154041
C        2.297518808     -1.246686035      0.047714854
H        2.001482767     -1.986856837     -0.712132874
H        3.369688007     -1.055640348     -0.077135522
H        2.140543139     -1.702119788      1.044655687
14
C6H5-NH2
C        0.941691023     -0.000113773     -0.006271809
C        0.221461208      1.210463852     -0.003211577
C        0.221615198     -1.210456973     -0.003210518
H        0.764743147      2.158620363     -0.010339065
H        0.764548410     -2.158807163     -0.010032142
C       -1.173565381      1.204787368      0.003099920
C       -1.173635233     -1.204693704      0.003082457
H       -1.710029401      2.155510389      0.007283596
H       -1.709964312     -2.155491867      0.007057637
C       -1.884848926     -0.000048155      0.006165973
H       -2.975075241     -0.000029634      0.012101755
N        2.338503056      0.000044980     -0.077363597
H        2.790129909     -0.841477553      0.268770712
H        2.789818223      0.841727853      0.268777062
12
C6H5-F
C        0.000000000      0.000000000      0.930010494
C        0.000000000      1.220757937      0.260669009
C        0.000000000     -1.220757937      0.260669009
H        0.000000000      2.150409649      0.829222866
H        0.000000000     -2.150409649      0.829222866
C        0.000000000      1.210515712     -1.138220045
C        0.000000000     -1.210515712     -1.138220045
H        0.000000000      2.157222277     -1.680538353
H        0.000000000     -2.157222277     -1.680538353
C        0.000000000      0.000000000     -1.839033289
H        0.000000000      0.000000000     -2.929478154
F        0.000000000      0.000000000      2.290761743
13
C6H5-OH
C       -0.942175221     -0.025683618      0.000230192
C       -0.220383274     -1.227060968      0.000041276
C       -0.264072677      1.201009572     -0.000034397
H       -0.765060654     -2.171639182     -0.000008996
H       -0.829949426      2.136805031     -0.000095252
C        1.174495675     -1.191757966     -0.000079377
C        1.133683938      1.221976633     -0.000044451
H        1.731370061     -2.130327373     -0.000033867
H        1.653749284      2.181367577     -0.000159282
C        1.860765011      0.028505191      0.000058739
H        2.950828868      0.047759305      0.000062972
O       -2.314107985     -0.111726251     -0.000197383
H       -2.681953379      0.787908940      0.000782124
16
C6H5-OCH3
C       -0.455269179     -0.276714721      0.000316448
C       -0.037023357      1.062265647      0.000274114
C        0.500263533     -1.307902847      0.000120652
H       -0.760735688      1.875970919      0.000543465
H        0.153063990     -2.341771255      0.000182037
C        1.333207044      1.355941557      0.000091548
C        1.857604765     -0.998232554     -0.000172512
H        1.650068856      2.400461775     -0.000056622
H        2.590477683     -1.806964089     -0.000183095
C        2.285461504      0.336800152     -0.000248184
H        3.349471848      0.575110893     -0.000490547
O       -1.765310961     -0.681503037      0.000153991
C       -2.770985334      0.330887654     -0.000377833
H       -2.704878396      0.966159121      0.898458300
H       -2.705317613      0.965169560     -0.899840511
H       -3.729220026     -0.200382491      0.000132294
16
C6H5-SCH3
C        0.118249948     -0.230241317     -0.000006350
C       -0.329510735      1.101070744      0.000114302
C       -0.831400430     -1.271589646     -0.000119594
H        0.380973752      1.926793631      0.000204262
H       -0.492760329     -2.309548594     -0.000218021
C       -1.700958774      1.379202602      0.000121182
C       -2.194278443     -0.981813242     -0.000110069
H       -2.032469799      2.419234337      0.000215904
H       -2.915228469     -1.801201878     -0.000200558
C       -2.639753081      0.345980319      0.000009525
H       -3.707060729      0.569896909      0.000014817
S        1.820544365     -0.717439993     -0.000012700
C        2.719258258      0.856993559      0.000013759
H        2.503138565      1.445984771     -0.900980888
H        2.503228526      1.445913861      0.901075611
H        3.781825007      0.584345036     -0.000048684
26
C6H5-NEt2
C        0.355544668      0.000140232     -0.230443992
C        1.087473005      1.209330355     -0.103956871
C        1.088178928     -1.208800119     -0.105589912
H        0.579086601      2.170017783     -0.164443418
H        0.580356097     -2.169690222     -0.167563447
C        2.466820072      1.199821569      0.101626903
C        2.467511178     -1.198770623      0.100017146
H        2.990420852      2.154135586      0.188230993
H        2.991683998     -2.152890961      0.185284534
C        3.177631591      0.000666234      0.203661273
H        4.254966090      0.000861501      0.369951519
N       -1.012103348     -0.000130707     -0.480363294
C       -1.753282762      1.251636488     -0.602023789
H       -1.159527367      1.963539170     -1.198816132
H       -2.654837807      1.038793461     -1.196300423
C       -1.752889583     -1.252209587     -0.601177635
H       -2.655602998     -1.039495679     -1.193707455
H       -1.159974522     -1.963725970     -1.199320438
C       -2.160873600      1.902056712      0.729203603
H       -2.841777079      1.252578953      1.296464680
H       -1.283623136      2.102642936      1.359198114
H       -2.676007014      2.857212121      0.546155901
C       -2.157821835     -1.903278053      0.730547713
H       -2.838022037     -1.254320475      1.299240744
H       -2.672793850     -2.858627670      0.548061468
H       -1.279371726     -2.103675360      1.358921884
17
C6H5-NHCH3
C       -0.445066642      0.277663007     -0.047784706
C       -0.003958775     -1.062321211     -0.043971454
C        0.527760112      1.302331669     -0.003183001
H       -0.727226068     -1.877319263     -0.069659835
H        0.203345883      2.346378801     -0.006086597
C        1.362640412     -1.355062594     -0.009536832
C        1.884495436      0.995200898      0.035728989
H        1.679044485     -2.400009328     -0.009399246
H        2.613656705      1.806946097      0.070788041
C        2.318312828     -0.337547879      0.030786474
H        3.381984499     -0.574715068      0.060555340
N       -1.791017862      0.610552010     -0.128196364
C       -2.842661863     -0.364837021      0.087515333
H       -2.761913119     -0.887332878      1.059902871
H       -3.812225182      0.146682642      0.048070461
H       -2.838273926     -1.126626830     -0.707553904
H       -2.010397287      1.559572667      0.153423301
22
C6H5-OCH(CH3)2
C       -0.290186516     -0.437490940      0.000108481
C       -0.518406375      0.949116438      0.000120652
C       -1.396063247     -1.309851277      0.000028576
H        0.306956672      1.655813075      0.000224371
H       -1.205296437     -2.383737657      0.000028046
C       -1.830919943      1.438551418      0.000029634
C       -2.694751001     -0.808352644     -0.000052918
H       -1.988815851      2.518761994      0.000040747
H       -3.535712077     -1.504221785     -0.000118007
C       -2.925147896      0.573408000     -0.000061385
H       -3.942153013      0.966504674     -0.000131765
O        0.924193778     -1.071261660      0.000216963
C        2.204465634     -0.381632578     -0.000056093
H        2.892616725     -1.241242389     -0.000162987
C        2.461039869      0.403387054      1.288452408
H        1.871230549      1.325672619      1.357130089
H        2.232010368     -0.218276619      2.164480472
H        3.524302486      0.680766951      1.336247168
C        2.460747234      0.403263227     -1.288700063
H        3.524007735      0.680674345     -1.336562028
H        2.231733080     -0.218523745     -2.164645575
H        1.870900872      1.325511220     -1.357483580
22
C6H5-C6F5
C        0.000000000      0.000000000     -1.656220541
C       -0.001196470      1.210715212     -2.371160172
C        0.001196470     -1.210715212     -2.371160172
H        0.005506618      2.157443473     -1.830528881
H       -0.005506618     -2.157443473     -1.830528881
C        0.000000000      1.208624432     -3.767030269
C        0.000000000     -1.208624432     -3.767030269
H        0.003096745      2.156551809     -4.307103278
H       -0.003096745     -2.156551809     -4.307103278
C        0.000000000      0.000000000     -4.469568102
H        0.000000000      0.000000000     -5.560511452
C        0.000000000      0.000000000     -0.169436205
C        0.919354981     -0.759581552      0.574424550
C       -0.919354981      0.759581552      0.574424550
C        0.931330791     -0.767805496      1.971128101
C       -0.931330791      0.767805496      1.971128101
C        0.000000000      0.000000000      2.674535372
F        1.856936943     -1.496269839     -0.056334093
F       -1.856936943      1.496269839     -0.056334093
F        1.838648577     -1.497662633      2.641484019
F       -1.838648577      1.497662633      2.641484019
F        0.000000000      0.000000000      4.015429774
22
C6H5-OCH2CH2CH3
C       -0.544284201     -0.496348680     -0.149370862
C       -0.646337092      0.892307144     -0.329263610
C       -1.691620912     -1.237623345      0.184943215
H        0.226901150      1.492688367     -0.580222745
H       -1.593338938     -2.315384890      0.320190336
C       -1.889808904      1.519457327     -0.180125056
C       -2.920106425     -0.598417446      0.331849699
H       -1.956813328      2.599655204     -0.322525066
H       -3.801517280     -1.188168027      0.589953256
C       -3.030423477      0.786494978      0.149685723
H       -3.993184750      1.284913800      0.265986182
O        0.607131408     -1.228148427     -0.287526871
C        1.835304177     -0.554349152     -0.608349045
H        1.662827319      0.202860098     -1.392940043
H        2.470647611     -1.339265066     -1.044877412
C        2.520812027      0.055482118      0.614131894
H        1.855664272      0.798367599      1.080354513
H        2.672006434     -0.740803169      1.359382268
C        3.860885146      0.702411359      0.247608385
H        4.354416487      1.120547113      1.135460386
H        4.549930017     -0.028613672     -0.202092262
H        3.728892465      1.521904772     -0.475116501
24
C6H5-Sn(CH3)3
C        1.074959022     -0.001085872     -0.000812287
C        1.799903806      1.202955356     -0.000801174
C        1.796813411     -1.207936502     -0.000469909
H        1.273260787      2.160801632     -0.001064705
H        1.269710537     -2.166019320     -0.000459855
C        3.200071882      1.203861308     -0.000224371
C        3.196152795     -1.213366919      0.000084668
H        3.743767638      2.150901784     -0.000089431
H        3.737079896     -2.161974818      0.000456151
C        3.900864488     -0.005508735      0.000214846
H        4.992302618     -0.007374085      0.000713860
Sn      -1.096994492      0.001726705     -0.000050801
C       -1.788690011      2.061060187      0.001249917
H       -1.429615202      2.586976117     -0.892473306
H       -2.886104140      2.079363370      0.002373360
H       -1.427719159      2.586540604      0.894447666
C       -1.818659436     -1.027515106      1.773586764
H       -2.915815326     -1.056787604      1.770603262
H       -1.436887684     -2.056081159      1.795712723
H       -1.476640009     -0.503750811      2.674854466
C       -1.820862401     -1.026673714     -1.773258674
H       -1.438662016     -2.055047675     -1.796431345
H       -2.917995537     -1.056361616     -1.768826285
H       -1.480264873     -0.502275465     -2.674709471
24
C6H5-C(CF3)3
C       -1.171435443      0.056919892      0.052403365
C       -1.891045592      1.264498141      0.042114571
C       -1.905362482     -1.145326366      0.044197942
H       -1.386081906      2.224781278      0.025737065
H       -1.396540036     -2.104296614      0.026015941
C       -3.288424903      1.266932886      0.048119146
C       -3.300825113     -1.136803967      0.049854847
H       -3.814941978      2.222215827      0.042905162
H       -3.837000202     -2.086697238      0.045288577
C       -4.002743279      0.069440226      0.056920422
H       -5.093506708      0.075462263      0.062531288
C        0.379342298      0.003975179      0.013488199
C        0.827006672     -0.763464126     -1.299429131
F        2.129125611     -0.579340606     -1.603383251
F        0.636463174     -2.101084509     -1.173791869
F        0.100376457     -0.348481740     -2.359044659
C        0.952884181     -0.742374296      1.285935641
F        0.766569338      0.009400834      2.394052909
F        0.347903878     -1.930097285      1.510015218
F        2.276488245     -0.994766972      1.170040002
C        1.034887075      1.441223763     -0.027654803
F        0.602768341      2.228878697      0.985694228
F        2.379874663      1.401993737      0.068064894
F        0.729582494      2.066653591     -1.191445751
23
C6H5-OC6H5
C        1.203689325      0.500403765     -0.033145017
C        1.385631047     -0.670787727     -0.779496080
C        2.277031181      1.084277304      0.648637955
H        0.546519446     -1.109774122     -1.319240998
H        2.107957463      2.000479976      1.215038060
C        2.652161758     -1.259366709     -0.827406730
C        3.538668061      0.488311007      0.585800802
H        2.794569706     -2.170355927     -1.411203538
H        4.374183903      0.945607464      1.118237783
C        3.732055887     -0.687117607     -0.147147259
H        4.717468593     -1.152069143     -0.191362135
O       -0.000046038      1.188284975     -0.000089960
C       -1.203714726      0.500350318      0.032985205
C       -1.385475998     -0.670964472      0.779206091
C       -2.277183055      1.084331809     -0.648506719
C       -2.651987659     -1.259540809      0.827307244
C       -3.538795593      0.488332703     -0.585507638
C       -3.732038953     -0.687193809      0.147334588
H       -0.546223107     -1.109977326      1.318701767
H       -2.108224168      2.000628675     -1.214834856
H       -2.794306176     -2.170594586      1.411023088
H       -4.374393457      0.945723354     -1.117733477
H       -4.717433138     -1.152169687      0.191719859
14
C6H5-COCl
C        0.128498524      0.205792270     -0.000087843
C        0.563968007     -1.129230911     -0.000694281
C        1.075631077      1.249498083      0.000511185
H       -0.171065542     -1.932466941     -0.001184299
H        0.722170308      2.280440141      0.000897485
C        1.929344795     -1.415834368     -0.000605379
C        2.436796672      0.955657069      0.000708568
H        2.263651464     -2.453964770     -0.001105451
H        3.166787691      1.766125893      0.001319768
C        2.865974767     -0.377185901      0.000130178
H        3.932943212     -0.605762426      0.000220138
C       -1.300145637      0.605081904     -0.000347669
O       -1.725117832      1.724966487     -0.001174244
Cl      -2.489056100     -0.789222358      0.000679993
15
meta-COOH-C6H5-I
C        0.000000000     -0.580899562      0.000000000
C       -0.930411081     -1.625382737      0.000000000
C       -0.411605706      0.752067765      0.000000000
H       -0.595323876     -2.663000366      0.000000000
H        0.314531844      1.563350993      0.000000000
C       -2.297064774     -1.323238403      0.000000000
C       -1.786670142      1.042600362      0.000000000
H       -3.025283049     -2.136390685      0.000000000
C       -2.728145261      0.002149518      0.000000000
H       -3.788662506      0.256101680      0.000000000
I        2.067878636     -1.030219202      0.000000000
C       -2.293426680      2.445601123      0.000000000
O       -3.470208930      2.759725501      0.000000000
O       -1.289794930      3.372796923      0.000000000
H       -1.738848394      4.243996245      0.000000000
15
meta-COOH-C6H5-Br
C        0.503887339     -0.750186540      0.000000000
C       -0.343707503     -1.861235450      0.000000000
C        0.000000000      0.549247884      0.000000000
H        0.073418052     -2.868516405      0.000000000
H        0.670872924      1.406642030      0.000000000
C       -1.728221456     -1.659463869      0.000000000
C       -1.392097064      0.737894810      0.000000000
H       -2.395337751     -2.523276935      0.000000000
C       -2.254949673     -0.368809025      0.000000000
H       -3.331122098     -0.193058148      0.000000000
Br       2.398348770     -1.018499513      0.000000000
C       -1.999695206      2.100189141      0.000000000
O       -3.196105169      2.328122186      0.000000000
O       -1.065742871      3.097601470      0.000000000
H       -1.576564549      3.934076181      0.000000000
16
meta-COOH-C6H5-SH
C       -1.468810302     -0.003434360      0.000123827
C       -1.567235683      1.398006915      0.000038630
C       -0.201152443     -0.604143144      0.000061914
H       -2.548238755      1.877706091      0.000072497
H       -0.105783061     -1.690345595      0.000140761
C       -0.411591948      2.183470527     -0.000095781
C        0.953563644      0.191033516     -0.000090489
H       -0.504304331      3.271175841     -0.000150816
C        0.850078270      1.591004208     -0.000166162
H        1.762747097      2.187158363     -0.000277289
S       -2.884431940     -1.074009149      0.000265647
H       -3.817532300     -0.094125816      0.000585799
C        2.318604933     -0.408230614     -0.000165632
O        3.359254748      0.225306210     -0.000311156
O        2.300817699     -1.776153273     -0.000034926
H        3.242703988     -2.046890408     -0.000087843
15
meta-COOH-C6H5-Cl
C        1.382713693      0.472077965      0.000000000
C        1.946253596     -0.807669477      0.000000000
C        0.000000000      0.653904856      0.000000000
H        3.030546246     -0.922613654      0.000000000
H       -0.424102227      1.656690980      0.000000000
C        1.103420820     -1.923553479      0.000000000
C       -0.835535950     -0.474481489      0.000000000
H        1.538935813     -2.924251470      0.000000000
C       -0.281561985     -1.763978492      0.000000000
H       -0.953894909     -2.622399242      0.000000000
Cl       2.431177339      1.870739473      0.000000000
C       -2.321841382     -0.350799007      0.000000000
O       -3.098448683     -1.289084245      0.000000000
O       -2.746170625      0.948324789      0.000000000
H       -3.725233204      0.903070080      0.000000000
18
meta-COOH-C6H5-SiH3
C        1.460447714      0.064851201     -0.013256419
C        1.458525742      1.474025873     -0.010502581
C        0.221860208     -0.595713880     -0.010821146
H        2.406398614      2.019145645     -0.021907409
H        0.162102867     -1.686567798     -0.021525343
C        0.261350060      2.196277146      0.000202675
C       -0.985002594      0.121348810     -0.000161928
H        0.283174388      3.287869796      0.000351903
C       -0.962098215      1.525481481      0.006207778
H       -1.899763787      2.081211257      0.012093817
Si       3.074863782     -0.906681715      0.008359413
H        3.523308162     -1.167960336      1.411073360
H        2.886982575     -2.218381938     -0.679569952
H        4.140916751     -0.120330673     -0.683111206
C       -2.256656270     -0.655252141     -0.000097369
O       -2.335124789     -1.871329506     -0.009156354
O       -3.366514531      0.144381779      0.012211823
H       -4.128660476     -0.471966838      0.011687938
18
meta-COOH-C6H5-CF3
C        0.910344151      0.270931343     -0.021569265
C        0.844935726      1.672322876     -0.013808880
C       -0.259519106     -0.487106070     -0.014847126
H        1.764991337      2.258766099     -0.022949888
H       -0.228245260     -1.576615350     -0.022975289
C       -0.396284437      2.309595691     -0.001621928
C       -1.506829571      0.155635262     -0.003260790
H       -0.446337197      3.399553712      0.001530381
C       -1.572940743      1.557094530      0.003720645
H       -2.544610186      2.050524797      0.011594274
C        2.264681772     -0.399782828     -0.001692309
F        2.198558958     -1.717829473     -0.315020804
F        3.128016991      0.183810247     -0.881341533
F        2.847088431     -0.309802587      1.231012863
C       -2.726903811     -0.702689177     -0.000584741
O       -2.722059193     -1.920001641     -0.008262044
O       -3.883666227      0.025193600      0.012003328
H       -4.607875455     -0.635379419      0.012996064
18
meta-COOH-C6H5-COOH
C       -1.212902830      0.204288348      0.000095252
C       -0.000046038     -0.498459039     -0.000028046
C       -1.208486846      1.608872936      0.000169866
H        0.000002646     -1.587026912     -0.000086785
H       -2.166162197      2.131708525      0.000261414
C        1.212908122      0.204290994     -0.000072497
C       -0.000098956      2.306453436      0.000129648
H       -0.000015346      3.397665608      0.000192621
C        1.208324918      1.608905745      0.000009525
H        2.165981748      2.131808540     -0.000024871
C       -2.533258276     -0.488641213      0.000146582
O       -3.614257327      0.072901575      0.000110069
O       -2.417584363     -1.850282010     -0.000006350
H       -3.336958923     -2.190047142     -0.000052918
C        2.533295848     -0.488658676     -0.000202675
O        3.614359458      0.072971955     -0.000182566
O        2.417695490     -1.850146540     -0.000125944
H        3.337027187     -2.189984170     -0.000137586
21
meta-COOH-C6H5-COOCH3
C       -0.798917943      0.585373756      0.000073026
C        0.238791763     -0.353972483     -0.000125415
C       -0.495299322      1.957334038      0.000259297
H        0.026658362     -1.422615774     -0.000268822
H       -1.320054344      2.671714857      0.000413287
C        1.573825527      0.073660415     -0.000150816
C        0.833005425      2.383082006      0.000243422
H        1.063187474      3.449886406      0.000390533
C        1.869815000      1.447119856      0.000037042
H        2.909772122      1.773540725      0.000021696
C       -2.241644569      0.191109188      0.000092606
O       -3.170688786      0.980320433      0.000310627
O       -2.404073409     -1.158396515      0.000055564
C       -3.778534583     -1.605791537      0.000155049
H       -4.300954238     -1.240212081      0.894673096
H       -4.301259574     -1.239697720     -0.893971407
H       -3.727264187     -2.699710451     -0.000157166
C        2.637896198     -0.970415294     -0.000374657
O        2.439452083     -2.172060407     -0.000476260
O        3.899334107     -0.440613615     -0.000157695
H        4.504100093     -1.211902685     -0.000220667
16
meta-COOH-C6H5-CN
C       -1.405614897      0.723382124      0.000000000
C       -2.119904168     -0.491048970      0.000000000
C        0.000000000      0.713910910      0.000000000
H       -3.210379725     -0.471245040      0.000000000
H        0.550952893      1.653457707      0.000000000
C       -1.427929772     -1.702391786      0.000000000
C        0.684247350     -0.507514849      0.000000000
H       -1.982310675     -2.642041772      0.000000000
C       -0.032947634     -1.714709444      0.000000000
H        0.526195335     -2.651409797      0.000000000
C       -2.112161776      1.969039439      0.000000000
N       -2.689739693      2.981993175      0.000000000
C        2.175848258     -0.580511146      0.000000000
O        2.817718035     -1.614684361      0.000000000
O        2.762959832      0.651089104      0.000000000
H        3.729072385      0.485113718      0.000000000
15
meta-COOH-C6H5-H
C       -1.421303944     -1.741819195      0.000000000
C       -1.280231110     -0.354849859      0.000000000
C       -0.286020832     -2.560782901      0.000000000
H       -2.149508460      0.304433025      0.000000000
H       -0.396953317     -3.647121880      0.000000000
C        0.000000000      0.222987355      0.000000000
C        0.991127291     -1.989561462      0.000000000
H        1.876002670     -2.628843033      0.000000000
C        1.137659117     -0.601526362      0.000000000
H        2.129777557     -0.150102185      0.000000000
H       -2.417754229     -2.187529316      0.000000000
C        0.093874986      1.708985863      0.000000000
O       -0.856699865      2.472087503      0.000000000
O        1.385765987      2.161595927      0.000000000
H        1.315277990      3.139094787      0.000000000
20
meta-COOH-C6H5-COCH3
C       -1.187346744      0.129490731      0.000041276
C       -1.217380199      1.534598676      0.000035984
C        0.053919987     -0.527083824      0.000042863
H       -2.172465228      2.062389481      0.000036513
H        0.065027946     -1.617175198      0.000050801
C       -0.028893607      2.271344643      0.000039159
C        1.244149688      0.207334821      0.000039159
H       -0.063083749      3.362216024      0.000041276
C        1.199188144      1.613037032      0.000037572
H        2.140260029      2.165157290      0.000036513
C       -2.436647973     -0.710723675      0.000058209
O       -2.363932669     -1.933731145      0.000060326
C       -3.784667747     -0.011657775     -0.000115890
H       -3.895784915      0.632480586      0.886326383
H       -3.895523502      0.632641985     -0.886469261
H       -4.575705712     -0.769718472     -0.000289460
C        2.586269665     -0.445025366      0.000041276
O        3.648644852      0.152029978     -0.000073556
O        2.513220979     -1.807767910     -0.000095252
H        3.442267312     -2.120129598     -0.000182566
17
meta-COOH-C6H5-COH
C        1.466914260     -0.186155560      0.000098956
C        0.166067463     -0.705686437      0.000011113
C        1.667088784      1.206049456      0.000110069
H        0.012911925     -1.786981298      0.000002646
H        2.691430943      1.584248202      0.000179391
C       -0.937287739      0.159148999     -0.000065618
C        0.571218265      2.066966335      0.000033867
H        0.722756637      3.147807691      0.000042334
C       -0.726913853      1.547569340     -0.000053447
H       -1.598627536      2.204034355     -0.000114302
C        2.621830906     -1.118518247      0.000179391
O        3.792031249     -0.777149708      0.000261943
H        2.338324724     -2.203578204      0.000166162
C       -2.343594271     -0.336425494     -0.000160341
O       -3.332656712      0.373799167     -0.000225430
O       -2.421752692     -1.700975707     -0.000159812
H       -3.379715387     -1.908608984     -0.000221196
17
meta-COOH-C6H5-NO2
C       -1.228742693      0.144220909      0.000315919
C       -0.031678138     -0.563644151      0.000010054
C       -1.269984122      1.540172500      0.000404291
H       -0.026336623     -1.653033836     -0.000056093
H       -2.234863692      2.045827820      0.000643480
C        1.172505439      0.153156067     -0.000224371
C       -0.064754891      2.244165041      0.000166162
H       -0.075777653      3.335048593      0.000220667
C        1.152435863      1.558172464     -0.000145524
H        2.093939028      2.107156288     -0.000334440
N       -2.511346634     -0.611495003      0.000574686
O       -3.556171657      0.046166482      0.000310098
O       -2.447124624     -1.842538559      0.000059797
C        2.443721486     -0.630707842     -0.000586858
O        2.510031628     -1.845167512     -0.000345024
O        3.551272534      0.168467281     -0.000483668
H        4.317391013     -0.443165308     -0.000469909
19
meta-COOH-C6H5-CHCH2
C        1.575685585      0.208826043     -0.000099485
C        1.494293362      1.616086681      0.000161399
C        0.372287837     -0.517116241     -0.000304806
H        2.418987212      2.199166453      0.000268293
H        0.370942668     -1.608116742     -0.000663059
C        0.262103079      2.273642859      0.000314331
C       -0.865331275      0.135200025     -0.000150286
H        0.228433118      3.364750783      0.000532881
C       -0.924126572      1.540885831      0.000181508
H       -1.890887368      2.043487269      0.000283110
C        2.899609802     -0.431627657     -0.000170924
H        3.743054836      0.267957896     -0.000922885
C        3.167114193     -1.747141660      0.000672055
H        2.384315518     -2.508335615      0.001562131
H        4.196348597     -2.107320333      0.000524944
C       -2.092537767     -0.710733201     -0.000418050
O       -2.105869858     -1.929483969     -0.000271997
O       -3.245903394      0.026088968     -0.000064560
H       -3.971591673     -0.632565254     -0.000010584
25
meta-COOH-C6H5-C6H5
C        1.670658614      0.117213819     -0.033924495
C        2.661873219      0.896561200      0.591942963
C        2.053977150     -1.109384648     -0.608352220
H        2.382820063      1.838394572      1.069260841
H        1.306849784     -1.718658694     -1.121406496
C        3.988639118      0.464895972      0.642172467
C        3.380949428     -1.540424917     -0.559870588
H        4.739030449      1.080978942      1.141893064
H        3.657473645     -2.491027815     -1.020543725
C        4.354423366     -0.755415869      0.065808483
H        5.391866896     -1.092891251      0.104384446
C        0.260105964      0.576432777     -0.086205091
C       -0.800334022     -0.334731598      0.053079124
C       -0.054236435      1.936044708     -0.276435845
C       -2.133572817      0.097069099      0.003922791
C       -1.381338361      2.370337830     -0.324850271
C       -2.425173294      1.457274767     -0.185476626
H       -0.589265326     -1.390126408      0.226239149
H        0.754306184      2.657270964     -0.412807997
H       -1.599882215      3.428268458     -0.482206947
H       -3.468916679      1.771684900     -0.220969073
C       -3.276639596     -0.846166592      0.155088093
O       -4.453551494     -0.530970631      0.128716545
O       -2.879011049     -2.144670193      0.330952214
H       -3.709776995     -2.657003730      0.417414485
18
meta-COOH-C6H5-CH3
C        1.799606409     -0.400360160      0.000014288
C        2.057046907      0.982719194      0.000024871
C        0.466371847     -0.820895204      0.000010584
H        3.092420295      1.334543217      0.000049213
H        0.218061773     -1.884390129      0.000019580
C        1.014661391      1.912220619      0.000015875
C       -0.589528856      0.105778299      0.000003704
H        1.239461707      2.980630014      0.000021696
C       -0.313467139      1.481400487      0.000002117
H       -1.132394333      2.200214224     -0.000006879
C        2.934078821     -1.395800246     -0.000039688
H        2.559432970     -2.428146212      0.000114831
H        3.576039088     -1.268138352     -0.885804085
H        3.576331723     -1.267955256      0.885480758
C       -1.979577475     -0.426721654      0.000005821
O       -2.280356002     -1.608282904      0.000052918
O       -2.929202982      0.560164281     -0.000057680
H       -3.788036490      0.088143467     -0.000057151
21
meta-COOH-C6H5-CH2CH3
C        1.445526503      0.088330266     -0.332613831
C        1.452928105      1.483158943     -0.161353552
C        0.215832879     -0.576767217     -0.268486015
H        2.402126566      2.023542050     -0.216259396
H        0.160037488     -1.659459106     -0.403584437
C        0.269310473      2.190513347      0.069428584
C       -0.978468313      0.123467107     -0.037154593
H        0.299350278      3.274711274      0.194674256
C       -0.950862723      1.517120481      0.134034247
H       -1.878631093      2.060880796      0.310068234
C        2.733101535     -0.677755404     -0.543240664
H        3.446539360     -0.046767627     -1.097949656
H        2.533576841     -1.558239140     -1.174765026
C        3.377034045     -1.134624286      0.778571607
H        3.614105982     -0.273499969      1.421272722
H        2.698023963     -1.793161030      1.340326066
H        4.309875638     -1.686851437      0.590253829
C       -2.243938553     -0.659061688      0.011575752
O       -2.330538939     -1.866576436     -0.134180300
O       -3.345179692      0.120855088      0.243898852
H       -4.102040744     -0.501672203      0.253645768
22
meta-COOH-C6H5-NHCOCH3
C       -0.709603936      0.061016254     -0.272137338
C        0.524314110     -0.593856997     -0.120627012
C       -0.728262726      1.465275398     -0.346733867
H        0.556940004     -1.683064116     -0.067869628
H       -1.665303340      1.990848950     -0.525006803
C        1.713367980      0.139730311     -0.026186336
C        0.459764540      2.192031556     -0.228335750
H        0.425539472      3.281478922     -0.285555685
C        1.681934852      1.542588194     -0.067993456
H        2.618393899      2.094480906      0.014236985
N       -1.869845163     -0.730711229     -0.398255093
C       -3.179789047     -0.557452777      0.041334035
H       -1.734340333     -1.665075794     -0.784952426
O       -4.005917813     -1.432815666     -0.198199105
C       -3.533103233      0.689222145      0.826160517
H       -2.704967826      1.058749793      1.445519095
H       -3.837555309      1.495234239      0.141026266
H       -4.395938909      0.443512978      1.455923778
C        3.037605999     -0.526598568      0.132902866
O        4.102363013      0.054426938      0.241985347
O        2.948551289     -1.891844649      0.145006737
H        3.868802696     -2.211050716      0.253817751
23
meta-COOH-C6H5-NMe2
C       -1.177993536      0.182426448     -0.052113905
C        0.053206127     -0.511123309     -0.032795231
C       -1.127025830      1.600512994     -0.017730084
H        0.096280625     -1.598977851     -0.034354187
H       -2.047931829      2.182504778     -0.008701262
C        1.271274785      0.178629072     -0.009047873
C        0.093808309      2.274285280      0.005779145
H        0.092936225      3.366153632      0.028515774
C        1.305616272      1.582372269      0.007083037
H        2.257181213      2.110691722      0.027566430
N       -2.384313931     -0.496431761     -0.108554892
C       -2.400775048     -1.944054864      0.033713353
H       -2.029833438     -2.281877916      1.020465407
H       -3.430113169     -2.301722592     -0.088712332
H       -1.784794208     -2.425342630     -0.742438326
C       -3.629317182      0.233407913      0.062545047
H       -3.742496025      1.014383573     -0.707124741
H       -4.468655800     -0.463499473     -0.047458203
H       -3.710268601      0.718250693      1.055011156
C        2.512405517     -0.644130423      0.005382262
O        2.552899219     -1.863671252     -0.000362486
O        3.654948941      0.111136218      0.026213853
H        4.387908115     -0.539213625      0.033409076
17
meta-COOH-C6H5-NH2
C        1.771036658     -0.485638132     -0.005506618
C        2.124134940      0.878843287     -0.000372541
C        0.406725634     -0.825624461     -0.006255404
H        3.180714049      1.159868686     -0.003778326
H        0.106960481     -1.874766512     -0.013723154
C        1.139905475      1.868277740      0.004235006
C       -0.575726326      0.173852189     -0.001692838
H        1.438492679      2.918432637      0.010025263
C       -0.213265840      1.530478502      0.003189351
H       -0.995711024      2.288887927      0.007778906
N        2.751168705     -1.476392354     -0.074357341
H        2.468249380     -2.397701057      0.247932241
H        3.670727419     -1.211352341      0.267289016
C       -2.026882216     -0.159133124      0.000801704
O       -2.935563163      0.653349749      0.001187474
O       -2.269131623     -1.508900770      0.003266611
H       -3.245620284     -1.590551232      0.002950163
15
meta-COOH-C6H5-F
C       -0.004971620      1.818740929      0.000000000
C        1.387918151      1.857610056      0.000000000
C       -0.718483001      0.626236823      0.000000000
H        1.900909985      2.820079753      0.000000000
H       -1.807488504      0.638218984      0.000000000
C        2.089303435      0.647138795      0.000000000
C        0.000000000     -0.580684187      0.000000000
H        3.180462689      0.658261043      0.000000000
C        1.403881312     -0.567618272      0.000000000
H        1.935023925     -1.519681698      0.000000000
F       -0.691361609      2.990656865      0.000000000
C       -0.688546386     -1.903105012      0.000000000
O       -0.125442525     -2.983160540      0.000000000
O       -2.051179919     -1.790794549      0.000000000
H       -2.388287523     -2.711066594      0.000000000
16
meta-COOH-C6H5-OH
C       -1.755460326     -0.516269028      0.000178333
C       -0.397028460     -0.851839372      0.000065089
C       -2.146721813      0.830383881      0.000164045
H       -0.103905540     -1.900994653      0.000079377
H       -3.209838377      1.089235695      0.000239188
C        0.566483716      0.165813987     -0.000059797
C       -1.177228875      1.838195072      0.000048155
H       -1.490672202      2.883718080      0.000043922
C        0.178383534      1.516250513     -0.000062972
H        0.949303767      2.286600823     -0.000155049
O       -2.657948311     -1.549752196      0.000268293
H       -3.559452556     -1.180712449      0.000528119
C        2.025550806     -0.138909028     -0.000178862
O        2.914641082      0.694705480     -0.000345553
O        2.291062316     -1.481184054     -0.000104777
H        3.268652724     -1.549756958     -0.000197383
19
meta-COOH-C6H5-OCH3
C        1.380250373     -0.205851008     -0.000034397
C        1.592410232      1.181638509     -0.000077260
C        0.071237312     -0.712007989      0.000061385
H        2.601449644      1.592999206     -0.000142878
H       -0.079138458     -1.791132694      0.000097898
C        0.491776059      2.049753257     -0.000029634
C       -1.017316802      0.165819279      0.000112186
H        0.665917708      3.127499985     -0.000064030
C       -0.808875471      1.557322076      0.000061385
H       -1.673566442      2.220790752      0.000101073
O        2.376759926     -1.143880125     -0.000064560
C        3.727235082     -0.679101101     -0.000183095
H        3.947918399     -0.080918081     -0.900569718
H        3.948064452     -0.080873101      0.900137380
H        4.351470557     -1.580162954     -0.000209554
C       -2.422585617     -0.329494860      0.000221196
O       -3.414659606      0.378764966      0.000046568
O       -2.509272788     -1.695598737      0.000010054
H       -3.469521528     -1.890957219     -0.000085198
19
meta-COOH-C6H5-SCH3
C        1.181152195      0.481240670      0.000107423
C        0.074764278     -0.375774585      0.000093664
C        0.963742898      1.875353899      0.000136528
H        0.182397873     -1.459927533      0.000064560
H        1.819926286      2.554102039      0.000143936
C       -1.228502446      0.148895661      0.000125415
C       -0.331195106      2.389395620      0.000152932
H       -0.478224359      3.471151394      0.000171983
C       -1.437938101      1.535216226      0.000148699
H       -2.451488220      1.933980388      0.000163516
S        2.865669432     -0.057152201      0.000080435
C        2.733875192     -1.864759241      0.000031221
H        2.225773485     -2.232771325      0.901473552
H        2.225741206     -2.232720524     -0.901413226
H        3.769152799     -2.229956632      0.000002646
C       -2.354554061     -0.826555813      0.000115890
O       -2.232558067     -2.040008987     -0.000219079
O       -3.582710425     -0.223505949     -0.000585270
H       -4.229909018     -0.959380890     -0.000936115
29
meta-COOH-C6H5-NEt2
C        0.627532249     -0.398335528     -0.259088885
C        0.534146753     -1.807965293     -0.115845896
C       -0.582743745      0.333924074     -0.184617242
H        1.432194941     -2.423808546     -0.137183910
H       -0.582987167      1.418268583     -0.260538831
C       -0.698512910     -2.438303769      0.056347852
C       -1.813129533     -0.312908857     -0.010368170
H       -0.723608083     -3.525502131      0.156785165
C       -1.884808179     -1.709243043      0.108974000
H       -2.853935985     -2.186802227      0.248751937
N        1.843781067      0.233316895     -0.476962271
C        3.086045826     -0.532482490     -0.543585687
H        2.912919139     -1.446335615     -1.136819313
H        3.806320093      0.068403039     -1.120034869
C        1.921929434      1.686616483     -0.612223151
H        2.840678507      1.909487948     -1.176539886
H        1.087233288      2.033172017     -1.244418511
C        3.700105752     -0.901154459      0.815495479
H        3.983192296     -0.001783327      1.380766320
H        2.994642098     -1.477539610      1.430777804
H        4.605322175     -1.511373616      0.671364001
C        1.932139380      2.465985031      0.711258674
H        2.815215556      2.212793297      1.315236185
H        1.953584288      3.549040994      0.514106281
H        1.037609162      2.247490920      1.311457859
C       -3.085853206      0.455831166      0.060983445
O       -4.194880659     -0.029370396      0.207092458
O       -2.908293601      1.811951585     -0.055379987
H       -3.810565153      2.188836384      0.007342864
20
meta-COOH-C6H5-NHCH3
C       -1.509184409      0.277713279     -0.044270439
C       -0.306944501     -0.455622670     -0.035708881
C       -1.432562719      1.689615859     -0.010173433
H       -0.321421203     -1.543839169     -0.053178609
H       -2.357181426      2.273964070     -0.016840008
C        0.929362781      0.209859526     -0.005777028
C       -0.201354589      2.338389812      0.024881385
H       -0.172678474      3.429524195      0.052270012
C        0.990986001      1.610202759      0.025101523
H        1.964178946      2.099587466      0.050762386
N       -2.746805109     -0.342756042     -0.120940814
C       -2.911798871     -1.769241160      0.091640270
H       -2.512349954     -2.113321732      1.065062878
H       -3.981647099     -2.009880810      0.049190200
H       -2.410622507     -2.342734358     -0.704075622
H       -3.531568619      0.236390886      0.158897111
C        2.214840154     -0.541132951      0.000471497
O        3.325253522     -0.038207127      0.029640805
O        2.044501702     -1.901773602     -0.030827750
H        2.952819104     -2.269262859     -0.022991693
25
meta-COOH-C6H5-OCH(CH3)2
C       -0.667813751     -0.132852065     -0.000015346
C       -0.824209970      1.264211327     -0.000189975
C        0.631402122     -0.671505820      0.000213258
H       -1.811812940      1.718505233     -0.000392650
H        0.747504140     -1.754817376      0.000345024
C        0.304857955      2.094487256     -0.000120123
C        1.750160616      0.167238532      0.000283639
H        0.162999293      3.177120935     -0.000256122
C        1.590400946      1.564208260      0.000109540
H        2.475372635      2.200208403      0.000167749
O       -1.661694880     -1.071172759     -0.000082552
C       -3.084027015     -0.756918203     -0.000018521
H       -3.509289728     -1.773197289     -0.000011113
C       -3.543471403     -0.072862415     -1.289071016
H       -3.231675934      0.977443826     -1.358165160
H       -3.151236230     -0.608324703     -2.165019175
H       -4.642578370     -0.099293761     -1.338197186
C       -3.543376151     -0.072886228      1.289077895
H       -4.642481001     -0.099286352      1.338260687
H       -3.151111873     -0.608385558      2.164991128
H       -3.231545228      0.977407842      1.358186327
C        3.136780695     -0.377066307      0.000555107
O        4.153518578      0.295598411     -0.000166162
O        3.177079659     -1.745810250     -0.000268293
H        4.130404644     -1.972630965     -0.000713860
25
meta-COOH-C6H5-C6F5
C        0.776365996      0.567439410      0.339206321
C        1.764320341     -0.260539360     -0.210357482
C        1.172039763      1.715389437      1.050597289
H        1.499685149     -1.154327671     -0.776137392
H        0.414668055      2.365948305      1.490235630
C        3.122849575      0.048231860     -0.055033376
C        2.524806786      2.022809139      1.207205179
H        2.814522334      2.914940596      1.765046901
C        3.504974287      1.195230956      0.658478006
H        4.562145016      1.431052976      0.777857218
C       -0.663961869      0.238581679      0.172171522
C       -1.591420671      1.184890303     -0.295339114
C       -1.173956972     -1.036014222      0.472600263
C       -2.946280061      0.889233153     -0.460367802
C       -2.524727410     -1.357407378      0.320127364
C       -3.416137598     -0.389588228     -0.150156161
F       -1.180901365      2.425077513     -0.632162550
F       -0.358283161     -1.994116090      0.954732067
F       -3.796018070      1.819863843     -0.924597011
F       -2.973530572     -2.583318444      0.633439455
F       -4.714306759     -0.685715817     -0.301988756
C        4.115838512     -0.875195139     -0.675624936
O        3.837564834     -1.871629549     -1.318667370
O        5.408243873     -0.489602728     -0.451552238
H        5.961613519     -1.162252630     -0.901092016
25
meta-COOH-C6H5-OCH2CH2CH3
C        0.483125070      1.206289702      0.173383338
C       -0.191268471     -0.018828127      0.218927507
C       -0.242921991      2.385362760     -0.084313811
H        0.319610358     -0.962261201      0.405857783
H        0.298639064      3.332354552     -0.116681996
C       -1.581599141     -0.059519740      0.014533324
C       -1.619661802      2.333264731     -0.286785493
H       -2.167257065      3.256973782     -0.483532536
C       -2.303897510      1.114472158     -0.239045768
H       -3.380266789      1.070187960     -0.397826989
O        1.824356558      1.374677607      0.375020508
C        2.647173204      0.219879497      0.633831046
H        2.140685488     -0.455339560      1.345558571
H        3.534039877      0.629733097      1.140330404
C        3.059230298     -0.516368514     -0.639674221
H        2.162380697     -0.873339844     -1.170313058
H        3.557407815      0.202324571     -1.310224876
C        3.991298233     -1.694000622     -0.334280210
H        4.297407692     -2.203358595     -1.258896800
H        4.905962587     -1.359964892      0.180351015
H        3.499653939     -2.440594048      0.308436781
C       -2.233010513     -1.396969199      0.074787033
O       -1.654584855     -2.451934846      0.277776251
O       -3.585872788     -1.343416461     -0.124024859
H       -3.890256600     -2.272819460     -0.061411549
27
meta-COOH-C6H5-Sn(CH3)3
C        0.228958062      0.593280723      0.000005292
C        0.490765860      1.974379366      0.000003175
C        1.323411444     -0.285405928     -0.000001588
H       -0.337405531      2.688834271      0.000033867
H        1.171074015     -1.366644167      0.000023284
C        1.802991027      2.466294599     -0.000021696
C        2.643600199      0.198139837     -0.000017463
H        1.982149805      3.543730171     -0.000024871
C        2.879586793      1.582423599     -0.000034397
H        3.910818841      1.938564121     -0.000046568
Sn      -1.809066511     -0.170336865      0.000003175
C       -3.173134114      1.519775892      0.002755426
H       -3.020844310      2.139279464     -0.891105383
H       -4.208494802      1.153239683      0.003026365
H       -3.019653132      2.137294520      0.897783599
C       -2.105885734     -1.386342790      1.775710881
H       -3.118872279     -1.810692143      1.774608076
H       -1.377250467     -2.207522162      1.797239399
H       -1.975230283     -0.772432622      2.676402309
C       -2.107668532     -1.381907227     -1.778438790
H       -1.378990402     -2.202969121     -1.802768243
H       -3.120628089     -1.806322197     -1.777349743
H       -1.977986768     -0.765731650     -2.677722607
C        3.824080340     -0.709108626     -0.000006350
O        4.988254941     -0.347285270      0.000002117
O        3.480678701     -2.035425254     -0.000000529
H        4.332942474     -2.519284292      0.000011642
27
meta-COOH-C6H5-C(CF3)3
C        0.391016478      0.645313663     -0.047501067
C        0.580527022      2.038669110     -0.042745351
C        1.533653565     -0.173363229     -0.028615789
H       -0.261813619      2.723879563     -0.032764009
H        1.447593469     -1.255046506     -0.003692599
C        1.865515964      2.590150122     -0.046140023
C        2.820251207      0.381684966     -0.031531026
H        1.976288638      3.675623896     -0.046188178
C        2.989761497      1.772322559     -0.045923589
H        4.000356690      2.182456623     -0.049648997
C       -1.014927567     -0.011509605     -0.013365430
C       -1.131878385     -0.885345288      1.304584905
F       -2.403605617     -1.218122105      1.606884817
F       -0.435830911     -2.042715729      1.185943895
F       -0.625059404     -0.212844086      2.360543289
C       -1.240679873     -0.930622223     -1.282626695
F       -1.364152272     -0.171235937     -2.394364594
F       -0.212599606     -1.780137449     -1.497721372
F       -2.355663745     -1.685400962     -1.164967838
C       -2.181000857      1.054416361      0.014311599
F       -2.082534729      1.943980250     -1.002517831
F       -3.401059222      0.491270695     -0.087750288
F       -2.151444720      1.755402117      1.174957646
C        4.043905331     -0.472537291     -0.014898456
O        5.184797192     -0.047012107     -0.018022190
O        3.760117098     -1.808227765      0.004826626
H        4.628938827     -2.261836386      0.015491664
26
meta-COOH-C6H5-OC6H5
C       -0.172785897     -0.103026577     -0.361155006
C       -0.096176907      1.273702121     -0.618755315
C       -1.401153932     -0.701014331     -0.075314623
H        0.865217502      1.731455258     -0.854827107
H       -1.461799762     -1.772511475      0.117523917
C       -1.260481686      2.045227204     -0.575981918
C       -2.563894464      0.081306497     -0.041351498
H       -1.198877516      3.115913649     -0.779807765
C       -2.495856028      1.462426308     -0.288525428
H       -3.402154619      2.065550256     -0.257544746
O        0.917384854     -0.947692952     -0.456041778
C        2.188763358     -0.493928223     -0.125202279
C        2.435196969      0.262017881      1.027226705
C        3.240830701     -0.908919605     -0.946972212
C        3.750348486      0.612187697      1.343778418
C        4.551593751     -0.558100490     -0.613579433
C        4.811850530      0.206635249      0.527893465
H        1.607027166      0.563540961      1.670229451
H        3.018188369     -1.505899277     -1.832581031
H        3.945089947      1.198518205      2.244059734
H        5.373236152     -0.883149732     -1.254811552
H        5.836403302      0.481186693      0.783836392
C       -3.847067270     -0.610439824      0.268733141
O       -3.965746910     -1.802666112      0.490317118
O       -4.918852287      0.240482484      0.283736903
H       -5.691616173     -0.324038513      0.495062779
17
meta-COOH-C6H5-COCl
C       -0.848708760      0.072191419      0.000093664
C       -0.895367376      1.476419342      0.000186800
C        0.393727982     -0.582695061      0.000000000
H       -1.861131202      1.980828450      0.000254005
H        0.440534768     -1.672154598     -0.000065618
C        0.289338244      2.213752695      0.000201617
C        1.579208847      0.158882823     -0.000021167
H        0.248141796      3.304034044      0.000295810
C        1.524575530      1.563571130      0.000091548
H        2.451267024      2.137508308      0.000085727
C       -2.058024827     -0.792695348      0.000138115
O       -2.072165501     -1.989047631      0.000543465
Cl      -3.646824482      0.114736740     -0.000347140
C        2.870496587     -0.591612756     -0.000167220
O        2.970732812     -1.803931904     -0.000174099
O        3.957322937      0.236477671     -0.000080435
H        4.738599699     -0.355621928     -0.000113773
15
para-COOH-C6H5-I
C        0.000000000     -0.460874225      0.000000000
C       -1.237903280      0.192829014      0.000000000
C        1.198930434      0.260398599      0.000000000
H       -2.166443191     -0.378169642      0.000000000
H        2.157419660     -0.258805776      0.000000000
C       -1.269081875      1.586237909      0.000000000
C        1.155620981      1.655153720      0.000000000
H       -2.219853050      2.121701254      0.000000000
H        2.084384733      2.225912659      0.000000000
C       -0.077056674      2.327904165      0.000000000
I        0.059280552     -2.571750100      0.000000000
C       -0.177522563      3.812536338      0.000000000
O       -1.220626701      4.442792262      0.000000000
O        1.044748293      4.427087869      0.000000000
H        0.851718720      5.387963155      0.000000000
15
para-COOH-C6H5-Br
C        0.000000000     -1.002750140      0.000000000
C       -1.230164592     -0.337447865      0.000000000
C        1.208891667     -0.300968502      0.000000000
H       -2.161752563     -0.903185441      0.000000000
H        2.156700508     -0.839132239      0.000000000
C       -1.243100859      1.055668923      0.000000000
C        1.182962511      1.093628395      0.000000000
H       -2.186567801      1.603649957      0.000000000
H        2.118559529      1.652871908      0.000000000
C       -0.041360494      1.781952527      0.000000000
Br       0.029280436     -2.911716319      0.000000000
C       -0.122852732      3.267511818      0.000000000
O       -1.157767853      3.911155397      0.000000000
O        1.107213963      3.866423515      0.000000000
H        0.926432727      4.829670574      0.000000000
16
para-COOH-C6H5-SH
C       -1.704501615     -0.002241066      0.000266705
C       -1.010140630      1.221578691      0.000141820
C       -0.978640825     -1.208020641      0.000177274
H       -1.560303990      2.164560907      0.000206379
H       -1.508863199     -2.162527279      0.000278876
C        0.379894230      1.233641816     -0.000067206
C        0.412538116     -1.188219887     -0.000036513
H        0.928398620      2.176999748     -0.000163516
H        0.968033996     -2.126116180     -0.000105835
C        1.109044916      0.032753955     -0.000160341
S       -3.468856353     -0.108109854      0.000524415
H       -3.704601642      1.224658503      0.000592679
C        2.590109375      0.111319843     -0.000386299
O        3.239914166      1.143985960     -0.000512773
O        3.189721175     -1.120964633     -0.000504306
H        4.152136896     -0.936861752     -0.000670997
15
para-COOH-C6H5-Cl
15
symmetry c1
C       -0.046144785      1.693736563      0.000000000
C       -1.254405673      0.987596621      0.000000000
C        1.183859995      1.027695027      0.000000000
H       -2.201063025      1.528007773      0.000000000
H        2.111927880      1.599482157      0.000000000
C       -1.223963693     -0.404410483      0.000000000
C        1.202088035     -0.366182189      0.000000000
H       -2.149492585     -0.982035497      0.000000000
H        2.154568453     -0.896020910      0.000000000
C        0.000000000     -1.093076463      0.000000000
Cl      -0.074144083      3.437608965      0.000000000
C       -0.034681748     -2.579946526      0.000000000
O       -1.048616049     -3.256402800      0.000000000
O        1.213768564     -3.140189126      0.000000000
H        1.062772599     -4.108528986      0.000000000
18
para-COOH-C6H5-SiH3
C       -1.674394076     -0.001790207     -0.015586916
C       -0.935241411     -1.200639677     -0.014512157
C       -0.964265196      1.215610630     -0.014579362
H       -1.455525836     -2.161985931     -0.024932186
H       -1.507424366      2.164158203     -0.025005213
C        0.459991028     -1.189965113     -0.006425270
C        0.429067497      1.236015705     -0.006488242
H        1.018620695     -2.126125705     -0.007126959
H        0.981746566      2.176923017     -0.007005778
C        1.151141495      0.032253883     -0.001372686
Si      -3.558546604     -0.025329069      0.012457891
H       -4.068798358     -0.032631186      1.418419398
H       -4.089055263      1.190572080     -0.673893997
H       -4.058412726     -1.253715626     -0.674903667
C        2.638941852      0.108637973      0.005212925
O        3.286571195      1.140782321      0.009158471
O        3.234543017     -1.123178182      0.007156064
H        4.198144624     -0.944164398      0.012023436
18
para-COOH-C6H5-CF3
C       -1.064782943      0.004447735     -0.033941958
C       -0.355522443     -1.203026795     -0.026113310
C       -0.380269946      1.226970478     -0.025473005
H       -0.894532334     -2.150752027     -0.037522900
H       -0.937988899      2.163784075     -0.036364002
C        1.038420391     -1.189350209     -0.013173338
C        1.012176904      1.238794415     -0.012545205
H        1.595465701     -2.125838362     -0.010965082
H        1.566946752      2.177814680     -0.009579696
C        1.729699448      0.032566626     -0.005934723
C       -2.576170847     -0.011823407     -0.000275172
F       -3.114934142      1.078308714     -0.609178795
F       -3.091564087     -1.112210983     -0.611700853
F       -3.043864049     -0.018467757      1.283284992
C        3.220119233      0.107241474      0.006154861
O        3.865002675      1.140136196      0.011941943
O        3.810697447     -1.124624423      0.010725894
H        4.775741062     -0.952690502      0.019255173
18
para-COOH-C6H5-COOH
C       -1.399985509      0.034100711      0.000028576
C       -0.696888865     -1.181889868     -0.000058209
C       -0.695276991      1.249592806      0.000087843
H       -1.246354241     -2.122940587     -0.000104248
H       -1.260891798      2.182221669      0.000151874
C        0.696776680     -1.181913152     -0.000083081
C        0.695203436      1.249552588      0.000067735
H        1.246254756     -2.122991917     -0.000151874
H        1.261034147      2.182069266      0.000117477
C        1.399986567      0.034008105     -0.000020638
C       -2.890844510      0.091922322      0.000058209
O       -3.548153034      1.117052955     -0.000030692
O       -3.469121470     -1.146772608     -0.000083610
H       -4.435615560     -0.983256309     -0.000158753
C        2.890873615      0.091824953     -0.000044451
O        3.548238232      1.117048722      0.000096839
O        3.469145283     -1.146713869     -0.000000529
H        4.435625086     -0.983219795      0.000068793
21
para-COOH-C6H5-COOCH3
C       -0.956697961      0.179941432     -0.000039688
C       -0.355318181     -1.090452802     -0.000160341
C       -0.152497770      1.330844268      0.000058209
H       -0.980400868     -1.982893828     -0.000234955
H       -0.639355127      2.306963034      0.000148699
C        1.032132178     -1.203455958     -0.000183625
C        1.235335712      1.218491471      0.000037572
H        1.518527034     -2.179864184     -0.000280464
H        1.860068614      2.111386531      0.000114831
C        1.835946598     -0.052017594     -0.000087843
C       -2.440582406      0.368583067     -0.000015875
O       -2.998461700      1.452025858      0.000058739
O       -3.108150618     -0.817136458     -0.000016404
C       -4.549180173     -0.701660986      0.000013759
H       -4.890817534     -0.163076553      0.894386811
H       -4.890824414     -0.162577010     -0.894052371
H       -4.923117455     -1.731026625     -0.000260884
C        3.315983925     -0.234567341     -0.000126473
O        3.886351801     -1.311011234      0.000008467
O        3.996457182      0.951165413      0.000293693
H        4.945615955      0.706505074      0.000452447
16
para-COOH-C6H5-CN
C       -0.053788751      1.831911622      0.000000000
C       -1.261064839      1.104520450      0.000000000
C        1.179470470      1.151243626      0.000000000
H       -2.211603706      1.638659794      0.000000000
H        2.108619993      1.721858629      0.000000000
C       -1.228076459     -0.285337664      0.000000000
C        1.202565882     -0.240440150      0.000000000
H       -2.149516927     -0.868983657      0.000000000
H        2.154213375     -0.771167888      0.000000000
C        0.000000000     -0.966361796      0.000000000
C       -0.080072985      3.262891571      0.000000000
N       -0.101084496      4.428934698      0.000000000
C       -0.031372802     -2.458549561      0.000000000
O       -1.046379746     -3.130758129      0.000000000
O        1.216889122     -3.011778445      0.000000000
H        1.075843806     -3.981885229      0.000000000
15
para-COOH-C6H5-H
C        0.221047920      0.028418935      0.000178862
C       -0.515096372      1.224751638     -0.000409054
C       -0.451619973     -1.204904316      0.000475730
H        0.028290345      2.170826895     -0.000784770
H        0.122373826     -2.131502146      0.000760428
C       -1.908669311      1.188005570     -0.000329148
C       -1.847121763     -1.236360729      0.000263530
H       -2.477749699      2.119519456     -0.000469380
H       -2.368425384     -2.195491846      0.000376245
C       -2.576369817     -0.042444249      0.000033867
H       -3.667974639     -0.070828258     -0.000352961
C        1.706807241      0.124786875     -0.000051330
O        2.342926449      1.164391035      0.000853563
O        2.320637503     -1.099548830     -0.000834513
H        3.281104265     -0.904787790     -0.000657767
20
para-COOH-C6H5-COCH3
C       -1.391815012     -0.066870541      0.000004233
C       -0.724043596      1.170990934      0.000044451
C       -0.634593590     -1.251835459     -0.000024342
H       -1.291394104      2.102736600      0.000068793
H       -1.168727643     -2.203334253     -0.000051859
C        0.667901594      1.223140823      0.000059268
C        0.755657174     -1.205268919     -0.000015875
H        1.198844707      2.176117080      0.000094723
H        1.338830082     -2.126098717     -0.000040747
C        1.416651417      0.036279334      0.000028046
C       -2.893988352     -0.179036009      0.000000000
O       -3.433571872     -1.279242078      0.000001058
C       -3.720419808      1.094017870     -0.000086785
H       -3.497749430      1.708935062      0.886060207
H       -3.497516063      1.709007560     -0.886121591
H       -4.782853734      0.826405526     -0.000226488
C        2.903794007      0.150379474      0.000042863
O        3.522685850      1.199738488      0.000039688
O        3.528121029     -1.065336992     -0.000044451
H        4.487820484     -0.865829231     -0.000062972
17
para-COOH-C6H5-COH
C       -1.753143059      0.211688362      0.000043922
C       -0.950501295      1.363205044      0.000021167
C       -1.153418545     -1.060657477      0.000026988
H       -1.425408242      2.348220338      0.000035455
H       -1.796612853     -1.942588514      0.000044451
C        0.439086939      1.254229457     -0.000020638
C        0.231020795     -1.173515109     -0.000013229
H        1.066814455      2.145002516     -0.000039688
H        0.721870794     -2.147744183     -0.000026459
C        1.034859028     -0.017629540     -0.000038101
C       -3.231299160      0.354427575      0.000083610
O       -4.019865867     -0.574839425      0.000153991
H       -3.592955297      1.416095252      0.000156636
C        2.516529396     -0.200725927     -0.000081493
O        3.084022782     -1.278072596     -0.000086256
O        3.196054368      0.984539034     -0.000091018
H        4.145797881      0.741863640     -0.000111127
17
para-COOH-C6H5-NO2
C       -1.406175295      0.000550874     -0.000010584
C       -0.747305699      1.231408688      0.000001588
C       -0.719404299     -1.213971768     -0.000066676
H       -1.329309125      2.151915158      0.000035984
H       -1.280861889     -2.147183785     -0.000073026
C        0.644751148      1.240275582     -0.000029105
C        0.674167582     -1.193756668     -0.000105306
H        1.200524845      2.178626438     -0.000012171
H        1.234423411     -2.128156687     -0.000152403
C        1.361020071      0.031979240     -0.000086256
N       -2.894955688     -0.017322617      0.000028046
O       -3.450727798     -1.118994506      0.000249242
O       -3.476501376      1.070745712      0.000109011
C        2.853051730      0.108679778     -0.000128061
O        3.492996889      1.143814507      0.000008996
O        3.443054199     -1.122071672     -0.000050801
H        4.408704251     -0.952890531      0.000019050
19
para-COOH-C6H5-CHCH2
C       -1.749878564      0.232977692      0.000320152
C       -0.915586710      1.369232902      0.000180449
C       -1.135067207     -1.038046792      0.000356665
H       -1.373127118      2.361713300      0.000194737
H       -1.750029909     -1.939636234      0.000602204
C        0.472188564      1.251722744     -0.000008996
C        0.247306754     -1.162244163      0.000174628
H        1.099924546      2.142841885     -0.000135469
H        0.723817108     -2.143800754      0.000215375
C        1.068196666     -0.019181088     -0.000025930
C       -3.205740957      0.422363880      0.000434984
H       -3.529404813      1.469165909      0.001220812
C       -4.150740926     -0.532445448     -0.000406408
H       -3.913110707     -1.598107883     -0.001332997
H       -5.209331966     -0.270814924     -0.000234955
C        2.541198051     -0.212978497     -0.000208496
O        3.107583870     -1.293147268     -0.000227546
O        3.234893861      0.968188516     -0.000388416
H        4.180188053      0.709901863     -0.000508539
25
para-COOH-C6H5-C6H5
C        1.925362207     -0.000405350     -0.000748786
C        2.656129529      1.115913107      0.449903851
C        2.641944404     -1.127096210     -0.448362887
H        2.122160580      1.990368986      0.827476581
H        2.097073345     -1.993540345     -0.828872021
C        4.051851457      1.104830548      0.455333210
C        4.037678503     -1.136299132     -0.447423068
H        4.597933802      1.977334292      0.819772289
H        4.572755549     -2.016480708     -0.809742264
C        4.749082171     -0.020850113      0.005624096
H        5.840694930     -0.028710512      0.008021269
C        0.443380683      0.010562907     -0.003662965
C       -0.291361818     -1.152315210      0.302294620
C       -0.273473511      1.184846911     -0.312318825
C       -1.683867407     -1.146136537      0.301732105
C       -1.664246573      1.196525324     -0.315393345
C       -2.385200832      0.031100276     -0.008049315
H        0.240377707     -2.066771597      0.572069182
H        0.272071720      2.091595831     -0.580432299
H       -2.235891354     -2.052559484      0.550630624
H       -2.218642822      2.102822327     -0.563952661
C       -3.869338224      0.098157088     -0.024822117
O       -4.525207385      1.092310215     -0.286824123
O       -4.461201810     -1.096451556      0.290986632
H       -5.424902902     -0.923927601      0.247090320
18
para-COOH-C6H5-CH3
C       -2.119686147     -0.013681349     -0.010470301
C       -1.378175469     -1.207068651     -0.010246988
C       -1.417204937      1.204163468     -0.010703668
H       -1.904796262     -2.164797449     -0.017527938
H       -1.974456626      2.144362212     -0.018327525
C        0.015753607     -1.191174812     -0.004156687
C       -0.025281972      1.231067898     -0.004665227
H        0.576136967     -2.126241595     -0.006093476
H        0.521095654      2.175570440     -0.006806807
C        0.705851011      0.032176093     -0.000289989
C       -3.626640074     -0.038165851      0.014933911
H       -4.052279561      0.844238800     -0.483591275
H       -4.023603446     -0.938839287     -0.474430688
H       -3.999575095     -0.038577021      1.052881747
C        2.189318465      0.114057277      0.003306829
O        2.837455288      1.147123982      0.006156448
O        2.792495331     -1.116517957      0.003949779
H        3.754266514     -0.928805557      0.006800457
21
para-COOH-C6H5-CH2CH3
C       -1.665493844     -0.001664792     -0.352557992
C       -0.932478577     -1.198132435     -0.280442775
C       -0.963248117      1.213548427     -0.270636062
H       -1.458878174     -2.153728120     -0.350866212
H       -1.513750151      2.155971302     -0.333374258
C        0.453281590     -1.188078596     -0.128246635
C        0.420569969      1.235256336     -0.118617197
H        1.008436150     -2.124946169     -0.078201285
H        0.968087972      2.177237348     -0.059056181
C        1.142648200      0.033004256     -0.044656210
C       -3.171589975     -0.020519377     -0.475535610
H       -3.480641659     -0.907835321     -1.051336020
H       -3.502566531      0.860601489     -1.048680609
C       -3.877890786     -0.031125147      0.893632204
H       -3.589875485     -0.916663056      1.479384322
H       -3.611325156      0.859270608      1.482121756
H       -4.970975716     -0.044096340      0.769451766
C        2.618058930      0.109047556      0.114289586
O        3.265791463      1.139522880      0.190927681
O        3.213909337     -1.123787265      0.170622620
H        4.170740651     -0.939713488      0.274774228
22
para-COOH-C6H5-NHCOCH3
C       -0.939331951     -0.421114492     -0.156065483
C       -0.054695760     -1.499532216      0.058672527
C       -0.400934847      0.869037633     -0.333129249
H       -0.461363714     -2.505263741      0.190522331
H       -1.048734056      1.712899658     -0.559971131
C        1.317791053     -1.295755054      0.118560046
C        0.973650683      1.067610866     -0.258810009
H        1.985529660     -2.139906010      0.290176990
H        1.395092736      2.064394004     -0.397886786
C        1.851208599     -0.003359217     -0.029146554
N       -2.309345919     -0.713283306     -0.229198838
C       -3.470436476      0.017027866      0.033568888
H       -2.540991672     -1.687413424     -0.427477849
O       -4.553910489     -0.535571298     -0.125428237
C       -3.357177728      1.439882299      0.535106151
H       -2.512355246      1.583727492      1.222066593
H       -3.235099711      2.134699435     -0.310031192
H       -4.299545039      1.683665261      1.038449496
C        3.305708361      0.278132916      0.033548779
O        3.814722369      1.380038173     -0.086962343
O        4.056996118     -0.848106027      0.246786573
H        4.985730766     -0.536295212      0.269550190
23
para-COOH-C6H5-NMe2
C        1.356436338      0.001164719     -0.000007938
C        0.634043775      1.225986738     -0.000024871
C        0.604976069     -1.205082120     -0.000049743
H        1.165520299      2.176697587     -0.000050801
H        1.113719668     -2.168160900     -0.000124357
C       -0.752174129      1.232717872     -0.000016934
C       -0.782981241     -1.180890253     -0.000038101
H       -1.297606116      2.178053339     -0.000019050
H       -1.334776584     -2.121375281     -0.000069322
C       -1.490237218      0.035255905     -0.000005821
N        2.732940665     -0.015174158      0.000010054
C        3.480935882      1.232740627     -0.000071439
H        3.260669556      1.843483670      0.893061222
H        4.553279180      1.006965037      0.000008996
H        3.260779625      1.843309041     -0.893351740
C        3.450886022     -1.280373459      0.000122769
H        3.216375833     -1.885596653     -0.893235850
H        4.528353344     -1.080453469      0.000475201
H        3.215819138     -1.885701431      0.893254901
C       -2.962431609      0.110389549      0.000021167
O       -3.624199509      1.138541256      0.000129648
O       -3.566186866     -1.126062727     -0.000073556
H       -4.526343529     -0.932290190     -0.000043922
17
para-COOH-C6H5-NH2
C        2.136192244     -0.015492722     -0.003603697
C        1.435757362      1.211597350     -0.004342958
C        1.393960826     -1.216584316     -0.003172418
H        1.995747544      2.150267830     -0.008338775
H        1.921175886     -2.174058580     -0.006371823
C        0.049129874      1.230120670     -0.002898833
C        0.005374324     -1.189333276     -0.001905567
H       -0.494364265      2.176446228     -0.000857267
H       -0.554105202     -2.125074230      0.000746140
C       -0.691040398      0.033420718     -0.001711888
N        3.519122370     -0.038907757     -0.058113187
H        3.980415174     -0.897602621      0.224546311
H        4.008600742      0.804789694      0.222415844
C       -2.165116014      0.115825787      0.002382885
O       -2.819626778      1.147548382      0.005621450
O       -2.773361340     -1.117367816      0.002072787
H       -3.732968717     -0.921183817      0.004619188
15
para-COOH-C6H5-F
C       -0.084378371      2.110079463      0.000000000
C       -1.286374329      1.403038333      0.000000000
C        1.157511731      1.477129498      0.000000000
H       -2.233312144      1.943524629      0.000000000
H        2.069535490      2.074676447      0.000000000
C       -1.235052073      0.011457217      0.000000000
C        1.193582040      0.083400980      0.000000000
H       -2.150613912     -0.581559976      0.000000000
H        2.151716188     -0.435820857      0.000000000
C        0.000000000     -0.659014591      0.000000000
F       -0.124948803      3.464577425      0.000000000
C       -0.014014730     -2.145162857      0.000000000
O       -1.017814758     -2.837055760      0.000000000
O        1.242367420     -2.689010487      0.000000000
H        1.103146706     -3.659053769      0.000000000
16
para-COOH-C6H5-OH
C       -2.129479101     -0.032773005     -0.000088373
C       -1.403219311     -1.233791573     -0.000046038
C       -1.455206742      1.199612544     -0.000074085
H       -1.945468826     -2.180246250     -0.000056093
H       -2.024304065      2.133876564     -0.000112186
C       -0.013394005     -1.197318560      0.000010054
C       -0.065059697      1.225956575     -0.000017992
H        0.552825122     -2.128735078      0.000043922
H        0.475743576      2.173529403     -0.000007408
C        0.673679680      0.031004495      0.000025401
O       -3.493319688     -0.123687244     -0.000151874
H       -3.870527285      0.775086975     -0.000096839
C        2.152082908      0.122324084      0.000081493
O        2.795661928      1.159591398      0.000186270
O        2.764054171     -1.105135884      0.000061385
H        3.724135691     -0.909741947      0.000118007
19
para-COOH-C6H5-OCH3
C       -1.673570147      0.290546885     -0.000175158
C       -1.109528055     -0.997567907     -0.000035455
C       -0.836275740      1.422665517     -0.000173570
H       -1.739753287     -1.886132181     -0.000029634
H       -1.296092669      2.412058694     -0.000282051
C        0.276916338     -1.138359748      0.000100015
C        0.542434197      1.268632603     -0.000038101
H        0.731828322     -2.130254875      0.000209025
H        1.187221858      2.147522458     -0.000038630
C        1.119351172     -0.017137934      0.000099485
O       -3.012342019      0.546293487     -0.000310627
C       -3.909908656     -0.567983933     -0.000346611
H       -3.776518947     -1.190009564     -0.900816843
H       -3.776725326     -1.189903729      0.900226811
H       -4.917220304     -0.136170006     -0.000486314
C        2.583442271     -0.238727203      0.000246597
O        3.134676686     -1.328106305      0.000376774
O        3.301393449      0.930558722      0.000278347
H        4.240270837      0.650512830      0.000394766
19
para-COOH-C6H5-SCH3
C        1.311807646     -0.278499636     -0.000071968
C        0.736721624      1.006014635     -0.000040747
C        0.465446845     -1.408033766     -0.000209554
H        1.364316317      1.896835849      0.000062972
H        0.902431892     -2.409111706     -0.000236542
C       -0.647973308      1.150913420     -0.000144465
C       -0.914752197     -1.255254473     -0.000310627
H       -1.101686706      2.143493832     -0.000126473
H       -1.558262424     -2.135167757     -0.000419108
C       -1.491309860      0.029278319     -0.000291047
S        3.043793669     -0.600443666      0.000049213
C        3.796528726      1.048445654      0.000213258
H        3.528938608      1.614593342     -0.902010667
H        3.528777209      1.614489094      0.902455176
H        4.879860919      0.870991885      0.000300044
C       -2.956304794      0.251032691     -0.000425459
O       -3.505454780      1.341207146      0.000393708
O       -3.673675465     -0.917853176      0.000355078
H       -4.613023292     -0.639235533      0.000878434
29
para-COOH-C6H5-NEt2
C        0.759274100     -0.007135955     -0.297795026
C        0.032177152     -1.227869550     -0.212596431
C        0.005775440      1.196878285     -0.217897199
H        0.553359062     -2.183342995     -0.242821448
H        0.506196139      2.163251723     -0.252367805
C       -1.348150481     -1.233776756     -0.087442836
C       -1.376331286      1.175540800     -0.092581676
H       -1.889214109     -2.179898051     -0.028837514
H       -1.921820424      2.118310286     -0.039445401
C       -2.084860463     -0.037543009     -0.026967402
N        2.130268105      0.007375672     -0.464328694
C        2.896042618     -1.238166281     -0.536657169
H        2.346003086     -1.958818909     -1.163388244
H        3.826790785     -1.013355381     -1.079490896
C        2.868857196      1.268767543     -0.540620178
H        3.805146907      1.062177804     -1.081128170
H        2.304199670      1.974860918     -1.171087244
C        3.232930085     -1.872701133      0.820252253
H        3.871318934     -1.210803584      1.422523697
H        2.323326253     -2.084448234      1.399732562
H        3.771833082     -2.821079369      0.671234881
C        3.189785205      1.915931739      0.814236566
H        3.841946422      1.270680519      1.419770917
H        3.707619011      2.875540704      0.662311366
H        2.274889601      2.109297869      1.391835650
C       -3.549770200     -0.110458342      0.110607570
O       -4.210304059     -1.137608845      0.176097488
O       -4.149915939      1.126987729      0.160938677
H       -5.106088956      0.934155539      0.249936765
20
para-COOH-C6H5-NHCH3
C       -1.674468690      0.290047342     -0.031213520
C       -1.058295759     -0.983265834     -0.033231273
C       -0.843720206      1.439258399     -0.010903697
H       -1.668495337     -1.886759785     -0.043031636
H       -1.304317671      2.431128655     -0.009345799
C        0.328322203     -1.093937964     -0.022318580
C        0.533984295      1.316070168      0.002762834
H        0.787938044     -2.082706183     -0.024173875
H        1.171708498      2.201423923      0.019213897
C        1.148551173      0.047122705     -0.004175738
N       -3.040960454      0.436882916     -0.071739501
C       -3.975164678     -0.662664856      0.069955645
H       -3.850099456     -1.207916393      1.023759006
H       -4.996760936     -0.264785478      0.030414462
H       -3.864669293     -1.384875382     -0.755106830
H       -3.396404049      1.369549350      0.105218958
C        2.621366288     -0.022678420      0.010929627
O        3.379381476      0.936468573      0.029665677
O        3.101652322     -1.311493844      0.001735172
H        4.076107354     -1.212748311      0.013186568
25
para-COOH-C6H5-OCH(CH3)2
C        0.918489247      0.591268791     -0.000070381
C        0.483905077     -0.748927627      0.000053976
C       -0.045569040      1.621935677     -0.000123298
H        1.194541438     -1.571216154      0.000108481
H        0.305314106      2.655070645     -0.000211671
C       -0.879354473     -1.034750018      0.000114831
C       -1.400501457      1.325624993     -0.000066147
H       -1.223296401     -2.070504943      0.000212729
H       -2.132677978      2.133276477     -0.000109540
C       -1.839515369     -0.012662682      0.000055034
O        2.206233615      1.030617143     -0.000151345
C        3.376069885      0.156540685     -0.000028576
H        4.180446820      0.908969348      0.000075143
C        3.509611997     -0.654706030     -1.289290095
H        2.792726581     -1.483174818     -1.356354316
H        3.371449638     -0.005257905     -2.165034521
H        4.522155620     -1.082728931     -1.339972576
C        3.509280203     -0.654743602      1.289240353
H        4.521762442     -1.082889272      1.340107516
H        3.371024179     -0.005297593      2.164972078
H        2.792277310     -1.483125605      1.356145291
C       -3.270208505     -0.389355920      0.000125944
O       -3.703097720     -1.531220408      0.000167220
O       -4.110133452      0.696736991     -0.000016404
H       -5.012988686      0.316463870     -0.000008467
25
para-COOH-C6H5-C6F5
C       -0.661806530     -0.011485263      0.008176847
C       -1.370354758     -0.936145246      0.798612079
C       -1.384805001      0.905439207     -0.776536921
H       -0.825286316     -1.648273358      1.419063936
H       -0.850834465      1.622605086     -1.400871881
C       -2.761544283     -0.940944354      0.804417682
C       -2.777748219      0.899043041     -0.773730694
H       -3.317707455     -1.650565753      1.418525763
H       -3.328449224      1.609982621     -1.389357513
C       -3.477619528     -0.024737978      0.018558775
C        0.823605120     -0.003732816      0.002901479
C        1.561535915      1.180038277      0.178737554
C        1.572185078     -1.180130354     -0.177569659
C        2.957921960      1.200570354      0.179274668
C        2.968718763     -1.186698502     -0.186616474
C        3.666284446      0.010439609     -0.005793962
F        0.925212444      2.350022187      0.388795521
F        0.946241948     -2.356130480     -0.383985300
F        3.622627853      2.351780114      0.367613614
F        3.643713978     -2.331101454     -0.379268214
F        5.006033709      0.017171273     -0.009973404
C       -4.965364850     -0.075982444      0.063001197
O       -5.617533475     -0.855707658      0.734687996
O       -5.552546276      0.860216777     -0.742871193
H       -6.517596770      0.730464103     -0.631127479
25
para-COOH-C6H5-OCH2CH2CH3
C       -0.724069526      0.755968859     -0.205250392
C       -0.378374433     -0.593223571     -0.408306815
C        0.283745899      1.693548175      0.094942865
H       -1.137395058     -1.341175925     -0.634269205
H       -0.004302740      2.734630857      0.248458773
C        0.955675061     -0.982674214     -0.315758477
C        1.608823194      1.292842462      0.186356118
H        1.238275292     -2.025243354     -0.471097929
H        2.382764500      2.024846471      0.417714528
C        1.965056851     -0.054692056     -0.018743987
O       -1.986022324      1.263039200     -0.287016215
C       -3.092826704      0.382695695     -0.568322078
H       -2.819312976     -0.328664052     -1.366800275
H       -3.869807075      1.049219311     -0.971703311
C       -3.607765910     -0.338212526      0.675979485
H       -2.804137230     -0.956195772      1.107089077
H       -3.863110866      0.418728432      1.434803255
C       -4.829662107     -1.207657096      0.360162269
H       -5.201679005     -1.706794540      1.265915278
H       -5.655387111     -0.606415431     -0.051365648
H       -4.589060029     -1.991010878     -0.375419508
C        3.360989920     -0.537861048      0.066959443
O        3.723024948     -1.692238462     -0.099386367
O        4.256086358      0.460167244      0.361441820
H        5.128887499      0.015921885      0.388252585
27
para-COOH-C6H5-Sn(CH3)3
C        0.142492616      0.013931120      0.000015346
C        0.858127586      1.225232131      0.000017463
C        0.875712675     -1.186634472      0.000012171
H        0.323844305      2.179128628      0.000032809
H        0.357467699     -2.149879413      0.000023284
C        2.253379075      1.240140642      0.000010584
C        2.272068557     -1.184502946      0.000005821
H        2.810120638      2.179053484      0.000013759
H        2.825749888     -2.123985183      0.000005821
C        2.970995813      0.033876340      0.000003704
Sn      -2.034548936     -0.004196376     -0.000001058
C       -2.737104232      2.050066001      0.001272142
H       -2.381070603      2.578861184     -0.892851138
H       -3.835358694      2.060693467      0.001485930
H       -2.380722934      2.577858922      0.895848927
C       -2.729771952     -1.045069503      1.776094534
H       -3.827055903     -1.091649801      1.776439558
H       -2.331396735     -2.068113591      1.796214383
H       -2.393055410     -0.515232370      2.676657902
C       -2.729825399     -1.042850134     -1.777377260
H       -2.331380860     -2.065839187     -1.798814230
H       -3.827107233     -1.089496050     -1.777709054
H       -2.393199346     -0.511850398     -2.677288681
C        4.457222397      0.102197885     -0.000001058
O        5.113775785      1.129448403     -0.000028046
O        5.048545164     -1.133517776     -0.000008996
H        6.012257898     -0.955502020     -0.000024342
27
para-COOH-C6H5-C(CF3)3
C        0.380432933      0.055253513     -0.039434289
C        1.101470273      1.263361998     -0.023764292
C        1.112486685     -1.148428933     -0.025737594
H        0.597610451      2.224811441     -0.011331802
H        0.601924833     -2.107086437     -0.011716513
C        2.494775448      1.265030494     -0.019377942
C        2.505626757     -1.145666098     -0.020699826
H        3.044585847      2.207074478     -0.010433259
H        3.046010392     -2.091929213     -0.011857275
C        3.212640900      0.063875398     -0.022846699
C       -1.170404076      0.003789967     -0.013913128
C       -1.627032183     -0.767300661      1.294507254
F       -2.928951622     -0.579335315      1.590870326
F       -1.438993810     -2.104550090      1.164819140
F       -0.903173799     -0.357031127      2.357932328
C       -1.732628974     -0.740047503     -1.293589131
F       -1.535720532      0.014319536     -2.397462927
F       -1.124715971     -1.926973023     -1.513735334
F       -3.056099157     -0.991585559     -1.187688064
C       -1.824665068      1.442364669      0.025540740
F       -1.382843341      2.230192645     -0.983193337
F       -3.167822233      1.403704038     -0.079869251
F       -1.525103649      2.063600767      1.192707310
C        4.702475943      0.129242547     -0.019310207
O        5.353322683      1.158171615     -0.017120472
O        5.284070844     -1.106950961     -0.018697949
H        6.250462274     -0.942577395     -0.015780066
26
para-COOH-C6H5-OC6H5
C       -0.000517006     -0.834108230     -0.004915527
C       -0.307002710      0.479267897     -0.391359385
C       -1.022724465     -1.726576244      0.356885604
H        0.488346991      1.164301604     -0.685210453
H       -0.756789613     -2.743810495      0.647493344
C       -1.637157460      0.894569377     -0.404396195
C       -2.344179012     -1.301076989      0.338560195
H       -1.881003395      1.912522779     -0.708753019
H       -3.152261776     -1.977994705      0.619678730
C       -2.669397061      0.014735470     -0.038197072
O        1.274583730     -1.351084769     -0.007410598
C        2.380725051     -0.502791942      0.021323726
C        2.561649694      0.420771585      1.056459514
C        3.354532370     -0.680287517     -0.963576736
C        3.732089225      1.182850854      1.090280820
C        4.524418911      0.083666627     -0.913722947
C        4.715065070      1.018580478      0.108053761
H        1.796207503      0.532221077      1.826006003
H        3.187589649     -1.416642421     -1.751023175
H        3.879670410      1.902792797      1.897642844
H        5.288570968     -0.053511991     -1.681169132
H        5.628786430      1.614057815      0.143133450
C       -4.096609798      0.413301190     -0.035301943
O       -5.030809259     -0.311186386      0.267319708
O       -4.289452042      1.716862137     -0.416474666
H       -5.259055577      1.851920342     -0.375834382
17
para-COOH-C6H5-COCl
C        1.044589539      0.286164239      0.000047626
C        0.455478734     -0.987950111      0.000222784
C        0.227508645      1.434813839     -0.000138115
H        1.089479645     -1.873759488      0.000365132
H        0.698620862      2.418119361     -0.000261943
C       -0.932040947     -1.115417268      0.000227017
C       -1.155682894      1.305075453     -0.000171453
H       -1.390759304     -2.103749445      0.000384712
H       -1.804568504      2.181794093     -0.000340261
C       -1.744645531      0.029398971      0.000020109
C        2.514093593      0.514001504      0.000104248
O        3.061533807      1.578873349      0.000470439
Cl       3.527584444     -1.005698716     -0.000290518
C       -3.236567649     -0.050163357     -0.000010584
O       -3.981532267      0.912474089     -0.000229663
O       -3.695574936     -1.335602101      0.000125415
H       -4.673520951     -1.267032900      0.000048155



